REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1j10_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIYLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 1 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 2 V N 1.904 121.779 119.914 -0.065 0.000 2.644 2 V HA 0.112 4.232 4.120 -0.000 0.000 0.305 2 V C 0.982 177.091 176.094 0.024 0.000 1.053 2 V CA 1.803 64.096 62.300 -0.011 0.000 1.186 2 V CB -0.166 31.554 31.823 -0.171 0.000 0.895 2 V HN 1.221 nan 8.190 nan 0.000 0.490 3 N N 2.747 121.484 118.700 0.062 0.000 2.869 3 N HA -0.167 4.572 4.740 -0.000 0.000 0.249 3 N C 0.901 176.475 175.510 0.107 0.000 1.104 3 N CA 1.599 54.699 53.050 0.082 0.000 0.760 3 N CB -1.342 37.185 38.487 0.067 0.000 1.108 3 N HN 1.483 nan 8.380 nan 0.000 0.555 4 G N -0.854 108.022 108.800 0.127 0.000 2.184 4 G HA2 -0.414 3.545 3.960 -0.000 0.000 0.264 4 G HA3 -0.414 3.545 3.960 -0.000 0.000 0.264 4 G C 0.231 175.176 174.900 0.075 0.000 0.975 4 G CA 1.181 46.362 45.100 0.134 0.000 0.642 4 G HN 0.869 nan 8.290 nan 0.000 0.536 5 K N 0.042 120.477 120.400 0.059 0.000 2.179 5 K HA 0.725 5.044 4.320 -0.000 0.000 0.238 5 K C 0.945 177.549 176.600 0.007 0.000 1.033 5 K CA -0.239 56.071 56.287 0.037 0.000 0.926 5 K CB 0.978 33.498 32.500 0.034 0.000 1.151 5 K HN 0.475 nan 8.250 nan 0.000 0.492 6 G N -0.093 108.703 108.800 -0.007 0.000 2.971 6 G HA2 0.387 4.347 3.960 -0.000 0.000 0.235 6 G HA3 0.387 4.347 3.960 -0.000 0.000 0.235 6 G C -0.256 174.624 174.900 -0.033 0.000 1.351 6 G CA -1.181 43.894 45.100 -0.042 0.000 1.039 6 G HN 0.819 nan 8.290 nan 0.000 0.563 7 M N -0.124 119.437 119.600 -0.065 0.000 2.198 7 M HA 0.310 4.789 4.480 -0.000 0.000 0.315 7 M C 0.060 176.379 176.300 0.031 0.000 1.134 7 M CA -0.486 54.806 55.300 -0.014 0.000 1.171 7 M CB 0.455 32.959 32.600 -0.159 0.000 1.413 7 M HN 0.377 nan 8.290 nan 0.000 0.467 8 N N 2.636 121.406 118.700 0.117 0.000 2.452 8 N HA 0.145 4.885 4.740 -0.000 0.000 0.266 8 N C -1.825 173.753 175.510 0.112 0.000 1.175 8 N CA -1.355 51.772 53.050 0.128 0.000 0.945 8 N CB 0.948 39.554 38.487 0.198 0.000 1.063 8 N HN 0.510 nan 8.380 nan 0.000 0.472 9 P HA -0.062 nan 4.420 nan 0.000 0.222 9 P C -0.100 177.226 177.300 0.043 0.000 1.147 9 P CA 1.046 64.166 63.100 0.033 0.000 0.790 9 P CB 0.483 32.191 31.700 0.012 0.000 0.780 10 D N -1.700 118.736 120.400 0.060 0.000 2.340 10 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 10 D C 0.544 176.860 176.300 0.028 0.000 1.081 10 D CA -0.400 53.614 54.000 0.023 0.000 0.842 10 D CB -0.669 40.141 40.800 0.016 0.000 0.934 10 D HN 0.217 nan 8.370 nan 0.000 0.511 11 Y N 2.347 122.645 120.300 -0.003 0.000 2.712 11 Y HA -0.005 4.545 4.550 -0.000 0.000 0.333 11 Y C 0.021 175.876 175.900 -0.075 0.000 1.225 11 Y CA 0.399 58.508 58.100 0.016 0.000 1.499 11 Y CB 0.322 38.849 38.460 0.113 0.000 1.288 11 Y HN -0.303 nan 8.280 nan 0.000 0.575 12 K N 4.179 123.945 120.400 -1.057 0.000 2.532 12 K HA 0.759 5.078 4.320 -0.000 0.000 0.265 12 K C -1.568 174.269 176.600 -1.272 0.000 0.948 12 K CA -0.998 54.716 56.287 -0.956 0.000 0.842 12 K CB 1.972 34.052 32.500 -0.699 0.000 1.392 12 K HN 0.654 nan 8.250 nan 0.000 0.436 13 A N 2.048 124.419 122.820 -0.748 0.000 2.324 13 A HA 0.733 5.053 4.320 -0.000 0.000 0.330 13 A C -1.436 176.033 177.584 -0.192 0.000 1.165 13 A CA -0.418 51.398 52.037 -0.369 0.000 0.813 13 A CB 0.330 19.378 19.000 0.079 0.000 1.197 13 A HN 0.642 nan 8.150 nan 0.000 0.484 14 Y N 0.406 120.896 120.300 0.317 0.000 2.570 14 Y HA 0.645 5.194 4.550 -0.000 0.000 0.345 14 Y C -0.404 175.598 175.900 0.171 0.000 1.014 14 Y CA -1.173 57.083 58.100 0.260 0.000 1.063 14 Y CB 2.058 40.592 38.460 0.123 0.000 1.272 14 Y HN 0.586 nan 8.280 nan 0.000 0.477 15 L N 2.774 124.050 121.223 0.089 0.000 2.362 15 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 15 L C -0.919 175.913 176.870 -0.063 0.000 0.998 15 L CA -1.001 53.670 54.840 -0.281 0.000 0.820 15 L CB 1.616 43.148 42.059 -0.878 0.000 1.270 15 L HN 0.715 nan 8.230 nan 0.000 0.415 16 M N 4.846 124.418 119.600 -0.046 0.000 2.120 16 M HA 0.635 5.114 4.480 -0.000 0.000 0.354 16 M C 0.088 176.428 176.300 0.067 0.000 1.287 16 M CA 0.075 55.376 55.300 0.002 0.000 1.103 16 M CB 0.797 33.387 32.600 -0.016 0.000 1.623 16 M HN 0.754 nan 8.290 nan 0.000 0.471 17 A N 6.767 129.621 122.820 0.055 0.000 2.386 17 A HA 0.570 4.890 4.320 -0.000 0.000 0.246 17 A C -2.415 175.148 177.584 -0.036 0.000 1.089 17 A CA -1.057 50.993 52.037 0.023 0.000 0.790 17 A CB -0.921 18.108 19.000 0.049 0.000 1.042 17 A HN 0.686 nan 8.150 nan 0.000 0.497 18 P HA 0.062 nan 4.420 nan 0.000 0.271 18 P C 0.685 177.983 177.300 -0.003 0.000 1.238 18 P CA -0.353 62.709 63.100 -0.063 0.000 0.794 18 P CB 0.356 31.970 31.700 -0.144 0.000 0.959 19 L N 0.152 121.400 121.223 0.042 0.000 2.209 19 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 19 L C 0.829 177.754 176.870 0.092 0.000 1.094 19 L CA 1.721 56.623 54.840 0.105 0.000 0.790 19 L CB -0.596 41.514 42.059 0.085 0.000 0.932 19 L HN 0.239 nan 8.230 nan 0.000 0.447 20 K N 0.332 120.741 120.400 0.015 0.000 2.098 20 K HA 0.220 4.540 4.320 -0.000 0.000 0.261 20 K C -0.036 176.531 176.600 -0.055 0.000 0.987 20 K CA -0.750 55.520 56.287 -0.027 0.000 0.916 20 K CB 1.058 33.529 32.500 -0.048 0.000 1.039 20 K HN -0.064 nan 8.250 nan 0.000 0.455 21 K N 1.964 122.298 120.400 -0.110 0.000 2.527 21 K HA -0.067 4.253 4.320 -0.000 0.000 0.278 21 K C 1.369 177.885 176.600 -0.140 0.000 0.981 21 K CA -0.277 55.914 56.287 -0.159 0.000 1.009 21 K CB 0.261 32.540 32.500 -0.369 0.000 0.895 21 K HN 0.419 nan 8.250 nan 0.000 0.493 22 I N 3.797 124.274 120.570 -0.156 0.000 2.145 22 I HA -0.213 3.957 4.170 -0.000 0.000 0.244 22 I C -0.801 174.999 176.117 -0.528 0.000 1.075 22 I CA 1.583 62.572 61.300 -0.519 0.000 1.332 22 I CB -1.994 35.324 38.000 -1.137 0.000 1.033 22 I HN 0.553 nan 8.210 nan 0.000 0.410 23 P HA -0.111 nan 4.420 nan 0.000 0.231 23 P C 1.130 178.317 177.300 -0.188 0.000 1.158 23 P CA 1.152 64.026 63.100 -0.378 0.000 0.763 23 P CB -0.045 31.525 31.700 -0.216 0.000 0.805 24 E N -1.683 118.421 120.200 -0.160 0.000 2.452 24 E HA 0.043 4.392 4.350 -0.000 0.000 0.197 24 E C 1.293 177.842 176.600 -0.085 0.000 1.022 24 E CA 0.203 56.543 56.400 -0.100 0.000 0.890 24 E CB 0.202 29.849 29.700 -0.088 0.000 0.918 24 E HN 0.097 nan 8.360 nan 0.000 0.496 25 V N -0.368 119.481 119.914 -0.108 0.000 3.048 25 V HA 0.078 4.198 4.120 -0.000 0.000 0.241 25 V C 1.000 177.074 176.094 -0.034 0.000 1.129 25 V CA 1.146 63.414 62.300 -0.054 0.000 1.128 25 V CB 1.335 33.130 31.823 -0.046 0.000 0.849 25 V HN 0.164 nan 8.190 nan 0.000 0.475 26 T N -0.121 114.380 114.554 -0.088 0.000 2.611 26 T HA 0.399 4.749 4.350 -0.000 0.000 0.269 26 T C -1.754 172.869 174.700 -0.128 0.000 1.032 26 T CA 0.046 62.120 62.100 -0.044 0.000 1.178 26 T CB 1.248 70.158 68.868 0.069 0.000 1.651 26 T HN 0.509 nan 8.240 nan 0.000 0.456 27 N N -1.088 117.561 118.700 -0.085 0.000 2.357 27 N HA 0.391 5.131 4.740 -0.000 0.000 0.284 27 N C 0.136 175.630 175.510 -0.028 0.000 1.236 27 N CA -0.894 52.084 53.050 -0.120 0.000 0.774 27 N CB 0.484 38.974 38.487 0.005 0.000 1.534 27 N HN 0.741 nan 8.380 nan 0.000 0.478 28 W N -0.054 121.307 121.300 0.102 0.000 2.325 28 W HA -0.152 4.508 4.660 -0.000 0.000 0.299 28 W C 2.094 178.725 176.519 0.187 0.000 1.215 28 W CA 1.227 58.666 57.345 0.156 0.000 1.244 28 W CB 0.039 29.554 29.460 0.092 0.000 1.140 28 W HN 0.774 nan 8.180 nan 0.000 0.523 29 E N 0.096 120.494 120.200 0.330 0.000 2.017 29 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 29 E C 1.863 178.571 176.600 0.180 0.000 0.997 29 E CA 2.294 58.820 56.400 0.210 0.000 0.804 29 E CB -0.466 29.322 29.700 0.148 0.000 0.757 29 E HN 0.109 nan 8.360 nan 0.000 0.448 30 T N 1.060 115.718 114.554 0.172 0.000 2.684 30 T HA -0.186 4.163 4.350 -0.000 0.000 0.267 30 T C 1.473 176.305 174.700 0.219 0.000 1.036 30 T CA 1.482 63.678 62.100 0.160 0.000 1.148 30 T CB -0.635 68.319 68.868 0.144 0.000 0.863 30 T HN 0.295 nan 8.240 nan 0.000 0.436 31 F N 2.301 122.316 119.950 0.108 0.000 2.087 31 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 31 F C 2.184 178.061 175.800 0.128 0.000 1.100 31 F CA 1.583 59.658 58.000 0.126 0.000 1.226 31 F CB -0.496 38.529 39.000 0.042 0.000 0.983 31 F HN 0.228 nan 8.300 nan 0.000 0.479 32 E N -0.091 120.091 120.200 -0.030 0.000 2.085 32 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 32 E C 1.936 178.475 176.600 -0.101 0.000 0.994 32 E CA 1.233 57.534 56.400 -0.166 0.000 0.801 32 E CB -0.311 29.390 29.700 0.002 0.000 0.743 32 E HN 0.478 nan 8.360 nan 0.000 0.453 33 N N 1.200 119.901 118.700 0.002 0.000 2.142 33 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 33 N C 1.355 176.904 175.510 0.065 0.000 1.023 33 N CA 1.109 54.179 53.050 0.034 0.000 0.852 33 N CB -0.323 38.192 38.487 0.046 0.000 0.998 33 N HN 0.153 nan 8.380 nan 0.000 0.424 34 D N 0.978 121.422 120.400 0.073 0.000 2.149 34 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 34 D C 2.116 178.444 176.300 0.045 0.000 0.990 34 D CA 0.462 54.537 54.000 0.124 0.000 0.839 34 D CB -0.259 40.644 40.800 0.171 0.000 0.948 34 D HN 0.268 nan 8.370 nan 0.000 0.460 35 L N 0.204 121.358 121.223 -0.116 0.000 2.093 35 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 35 L C 2.528 179.369 176.870 -0.048 0.000 1.085 35 L CA 0.920 55.661 54.840 -0.165 0.000 0.755 35 L CB -0.241 41.598 42.059 -0.366 0.000 0.904 35 L HN -0.046 nan 8.230 nan 0.000 0.435 36 R N -0.747 119.756 120.500 0.005 0.000 2.092 36 R HA -0.190 4.149 4.340 -0.000 0.000 0.231 36 R C 2.181 178.576 176.300 0.158 0.000 1.119 36 R CA 1.544 57.680 56.100 0.061 0.000 0.970 36 R CB -0.383 29.955 30.300 0.063 0.000 0.864 36 R HN 0.544 nan 8.270 nan 0.000 0.440 37 W N 1.317 122.601 121.300 -0.026 0.000 2.358 37 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 37 W C 1.812 178.350 176.519 0.031 0.000 1.208 37 W CA 1.178 58.521 57.345 -0.003 0.000 1.274 37 W CB -0.045 29.402 29.460 -0.021 0.000 1.138 37 W HN 0.126 nan 8.180 nan 0.000 0.515 38 A N 0.817 123.588 122.820 -0.081 0.000 1.930 38 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 38 A C 1.993 179.617 177.584 0.067 0.000 1.175 38 A CA 1.848 53.830 52.037 -0.092 0.000 0.627 38 A CB -0.930 17.972 19.000 -0.164 0.000 0.815 38 A HN 0.362 nan 8.150 nan 0.000 0.443 39 K N -0.445 119.977 120.400 0.036 0.000 2.097 39 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 39 K C 2.195 178.799 176.600 0.007 0.000 1.049 39 K CA 1.595 57.911 56.287 0.049 0.000 0.933 39 K CB -0.170 32.348 32.500 0.029 0.000 0.717 39 K HN 0.636 nan 8.250 nan 0.000 0.442 40 Q N -0.011 119.768 119.800 -0.034 0.000 2.119 40 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 40 Q C 0.932 176.842 176.000 -0.150 0.000 0.972 40 Q CA 0.919 56.686 55.803 -0.060 0.000 0.847 40 Q CB 0.043 28.774 28.738 -0.010 0.000 0.903 40 Q HN 0.356 nan 8.270 nan 0.000 0.433 41 N N -0.542 118.001 118.700 -0.262 0.000 2.362 41 N HA 0.031 4.771 4.740 -0.000 0.000 0.211 41 N C 0.535 175.909 175.510 -0.226 0.000 1.170 41 N CA 0.828 53.713 53.050 -0.274 0.000 0.828 41 N CB 1.110 39.351 38.487 -0.409 0.000 1.034 41 N HN 0.391 nan 8.380 nan 0.000 0.475 42 G N 0.485 109.199 108.800 -0.144 0.000 2.175 42 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.244 42 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.244 42 G C -0.115 174.724 174.900 -0.103 0.000 0.982 42 G CA -0.470 44.553 45.100 -0.127 0.000 0.641 42 G HN 0.249 nan 8.290 nan 0.000 0.527 43 F N 0.210 120.195 119.950 0.059 0.000 2.456 43 F HA 0.555 5.082 4.527 -0.000 0.000 0.358 43 F C 1.324 177.196 175.800 0.119 0.000 1.095 43 F CA -0.354 57.688 58.000 0.071 0.000 1.216 43 F CB 0.755 39.741 39.000 -0.024 0.000 1.125 43 F HN 0.095 nan 8.300 nan 0.000 0.549 44 Y N 2.676 123.111 120.300 0.224 0.000 2.301 44 Y HA 0.503 5.053 4.550 -0.000 0.000 0.295 44 Y C 0.665 176.706 175.900 0.236 0.000 1.119 44 Y CA 0.770 58.981 58.100 0.185 0.000 1.162 44 Y CB 0.167 38.715 38.460 0.147 0.000 1.046 44 Y HN 0.502 nan 8.280 nan 0.000 0.538 45 A N -0.045 123.022 122.820 0.412 0.000 2.593 45 A HA 0.551 4.871 4.320 -0.000 0.000 0.290 45 A C -1.919 175.785 177.584 0.200 0.000 1.126 45 A CA -0.682 51.468 52.037 0.188 0.000 0.695 45 A CB 0.742 19.825 19.000 0.137 0.000 1.290 45 A HN 0.208 nan 8.150 nan 0.000 0.414 46 I N 1.657 122.292 120.570 0.108 0.000 2.362 46 I HA 0.530 4.699 4.170 -0.000 0.000 0.289 46 I C 0.347 176.513 176.117 0.083 0.000 0.994 46 I CA -0.177 61.195 61.300 0.121 0.000 1.158 46 I CB 1.694 39.816 38.000 0.203 0.000 1.315 46 I HN 0.840 nan 8.210 nan 0.000 0.451 47 T N 4.510 119.081 114.554 0.028 0.000 2.909 47 T HA 0.593 4.942 4.350 -0.000 0.000 0.289 47 T C -0.567 174.053 174.700 -0.134 0.000 1.005 47 T CA -0.608 61.460 62.100 -0.054 0.000 1.084 47 T CB 1.725 70.586 68.868 -0.011 0.000 0.975 47 T HN 0.462 nan 8.240 nan 0.000 0.509 48 V N 1.819 121.532 119.914 -0.336 0.000 2.851 48 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 48 V C -1.551 174.022 176.094 -0.868 0.000 1.129 48 V CA -0.935 60.995 62.300 -0.617 0.000 0.932 48 V CB 2.192 33.416 31.823 -0.999 0.000 1.024 48 V HN 1.077 nan 8.190 nan 0.000 0.426 49 D N 5.690 125.613 120.400 -0.795 0.000 2.312 49 D HA 0.307 4.947 4.640 -0.000 0.000 0.252 49 D C -0.912 174.714 176.300 -1.124 0.000 1.150 49 D CA 0.583 53.982 54.000 -1.001 0.000 0.870 49 D CB 1.087 41.156 40.800 -1.219 0.000 1.153 49 D HN 0.457 nan 8.370 nan 0.000 0.457 50 F N 1.946 121.495 119.950 -0.668 0.000 2.325 50 F HA 0.245 4.772 4.527 -0.000 0.000 0.369 50 F C -0.007 175.563 175.800 -0.383 0.000 1.095 50 F CA -1.253 56.531 58.000 -0.360 0.000 1.082 50 F CB 0.747 39.669 39.000 -0.130 0.000 1.289 50 F HN 0.224 nan 8.300 nan 0.000 0.462 51 W N 3.871 125.267 121.300 0.160 0.000 2.253 51 W HA 0.003 4.662 4.660 -0.000 0.000 0.322 51 W C 0.950 177.594 176.519 0.208 0.000 1.342 51 W CA -0.587 56.810 57.345 0.086 0.000 1.218 51 W CB 0.382 29.847 29.460 0.008 0.000 1.205 51 W HN 0.646 nan 8.180 nan 0.000 0.551 52 W N 2.893 124.316 121.300 0.204 0.000 2.342 52 W HA -0.158 4.502 4.660 -0.000 0.000 0.297 52 W C 1.918 178.528 176.519 0.151 0.000 1.213 52 W CA 2.093 59.525 57.345 0.145 0.000 1.251 52 W CB -1.014 28.480 29.460 0.057 0.000 1.136 52 W HN 0.487 nan 8.180 nan 0.000 0.526 53 G N -0.247 108.699 108.800 0.242 0.000 2.479 53 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 53 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 53 G C 1.227 176.183 174.900 0.094 0.000 1.115 53 G CA 1.373 46.496 45.100 0.039 0.000 0.757 53 G HN 0.250 nan 8.290 nan 0.000 0.560 54 D N -0.042 120.481 120.400 0.205 0.000 2.259 54 D HA 0.071 4.710 4.640 -0.000 0.000 0.216 54 D C 2.698 179.101 176.300 0.173 0.000 0.961 54 D CA 0.340 54.442 54.000 0.171 0.000 0.878 54 D CB -0.134 40.793 40.800 0.213 0.000 1.009 54 D HN 0.293 nan 8.370 nan 0.000 0.490 55 M N 0.018 119.769 119.600 0.252 0.000 2.296 55 M HA -0.034 4.445 4.480 -0.000 0.000 0.265 55 M C 0.944 177.373 176.300 0.215 0.000 1.064 55 M CA 1.099 56.516 55.300 0.194 0.000 1.109 55 M CB 0.201 32.989 32.600 0.313 0.000 1.396 55 M HN -0.151 nan 8.290 nan 0.000 0.430 56 E N 0.398 120.783 120.200 0.308 0.000 4.230 56 E HA 0.074 4.424 4.350 -0.000 0.000 0.216 56 E C 0.733 177.480 176.600 0.244 0.000 1.132 56 E CA -0.101 56.454 56.400 0.258 0.000 1.404 56 E CB 0.588 30.611 29.700 0.539 0.000 1.183 56 E HN 0.187 nan 8.360 nan 0.000 0.431 57 K N 0.490 120.972 120.400 0.137 0.000 1.985 57 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 57 K C 1.206 177.910 176.600 0.173 0.000 1.047 57 K CA 1.996 58.356 56.287 0.122 0.000 0.932 57 K CB 0.076 32.611 32.500 0.058 0.000 0.716 57 K HN 0.216 nan 8.250 nan 0.000 0.439 58 N N -0.691 118.035 118.700 0.043 0.000 2.309 58 N HA -0.020 4.719 4.740 -0.000 0.000 0.182 58 N C 0.460 175.852 175.510 -0.198 0.000 1.018 58 N CA 0.694 53.724 53.050 -0.033 0.000 0.876 58 N CB 0.321 38.767 38.487 -0.068 0.000 0.972 58 N HN 0.327 nan 8.380 nan 0.000 0.434 59 G N -0.411 108.094 108.800 -0.491 0.000 2.328 59 G HA2 0.046 4.006 3.960 -0.000 0.000 0.295 59 G HA3 0.046 4.006 3.960 -0.000 0.000 0.295 59 G C -2.064 171.977 174.900 -1.431 0.000 1.413 59 G CA -0.891 43.519 45.100 -1.150 0.000 0.817 59 G HN -0.049 nan 8.290 nan 0.000 0.546 60 D N 0.654 120.009 120.400 -1.741 0.000 2.487 60 D HA 0.316 4.955 4.640 -0.000 0.000 0.243 60 D C 0.992 176.886 176.300 -0.676 0.000 1.154 60 D CA 1.048 54.311 54.000 -1.228 0.000 0.876 60 D CB 0.498 40.828 40.800 -0.783 0.000 1.161 60 D HN 0.457 nan 8.370 nan 0.000 0.478 61 Q N 1.404 120.818 119.800 -0.643 0.000 2.452 61 Q HA -0.261 4.079 4.340 -0.000 0.000 0.248 61 Q C -0.594 174.959 176.000 -0.745 0.000 0.874 61 Q CA 0.905 56.269 55.803 -0.732 0.000 1.208 61 Q CB -1.933 26.649 28.738 -0.258 0.000 1.569 61 Q HN 0.761 nan 8.270 nan 0.000 0.579 62 Q N 0.142 119.519 119.800 -0.705 0.000 2.771 62 Q HA 0.435 4.775 4.340 -0.000 0.000 0.239 62 Q C -0.348 175.421 176.000 -0.385 0.000 1.231 62 Q CA -0.180 55.374 55.803 -0.416 0.000 1.056 62 Q CB 0.151 28.702 28.738 -0.312 0.000 1.284 62 Q HN 0.145 nan 8.270 nan 0.000 0.558 63 F N 0.719 120.609 119.950 -0.100 0.000 2.382 63 F HA 0.219 4.746 4.527 -0.000 0.000 0.331 63 F C 0.707 176.311 175.800 -0.327 0.000 1.121 63 F CA -0.449 57.381 58.000 -0.283 0.000 1.183 63 F CB 0.873 39.636 39.000 -0.394 0.000 1.207 63 F HN 0.248 nan 8.300 nan 0.000 0.555 64 D N 1.692 121.927 120.400 -0.274 0.000 2.323 64 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 64 D C -0.700 175.472 176.300 -0.215 0.000 1.347 64 D CA -0.309 53.599 54.000 -0.152 0.000 0.988 64 D CB 0.123 40.913 40.800 -0.017 0.000 1.314 64 D HN 0.344 nan 8.370 nan 0.000 0.564 65 F N 1.200 121.228 119.950 0.131 0.000 2.653 65 F HA 0.081 4.608 4.527 -0.000 0.000 0.304 65 F C 2.361 178.153 175.800 -0.014 0.000 1.092 65 F CA -0.202 57.820 58.000 0.037 0.000 1.279 65 F CB 0.493 39.467 39.000 -0.043 0.000 1.044 65 F HN 0.287 nan 8.300 nan 0.000 0.564 66 S N -0.362 115.441 115.700 0.170 0.000 2.400 66 S HA -0.312 4.158 4.470 -0.000 0.000 0.232 66 S C 1.882 176.547 174.600 0.108 0.000 1.025 66 S CA 1.198 59.467 58.200 0.115 0.000 0.993 66 S CB -0.860 62.409 63.200 0.115 0.000 0.808 66 S HN 0.555 nan 8.310 nan 0.000 0.478 67 Y N 2.571 122.920 120.300 0.082 0.000 2.184 67 Y HA 0.240 4.790 4.550 -0.000 0.000 0.290 67 Y C 2.626 178.574 175.900 0.080 0.000 1.129 67 Y CA 0.602 58.792 58.100 0.151 0.000 1.144 67 Y CB -1.008 37.588 38.460 0.226 0.000 0.995 67 Y HN 0.289 nan 8.280 nan 0.000 0.513 68 A N 0.301 122.994 122.820 -0.211 0.000 1.940 68 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 68 A C 2.083 179.356 177.584 -0.519 0.000 1.176 68 A CA 2.101 53.704 52.037 -0.722 0.000 0.631 68 A CB -0.703 17.732 19.000 -0.940 0.000 0.814 68 A HN 0.685 nan 8.150 nan 0.000 0.446 69 Q N -1.564 117.994 119.800 -0.404 0.000 2.123 69 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 69 Q C 2.323 178.007 176.000 -0.526 0.000 0.966 69 Q CA 1.311 56.789 55.803 -0.541 0.000 0.845 69 Q CB -0.107 28.492 28.738 -0.231 0.000 0.907 69 Q HN 0.529 nan 8.270 nan 0.000 0.439 70 R N 0.558 120.816 120.500 -0.404 0.000 2.092 70 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 70 R C 1.689 177.534 176.300 -0.757 0.000 1.119 70 R CA 1.197 56.957 56.100 -0.566 0.000 0.970 70 R CB -0.611 29.355 30.300 -0.556 0.000 0.864 70 R HN 0.256 nan 8.270 nan 0.000 0.440 71 F N 0.383 119.909 119.950 -0.706 0.000 2.102 71 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 71 F C 2.021 177.707 175.800 -0.189 0.000 1.105 71 F CA 1.737 59.526 58.000 -0.353 0.000 1.239 71 F CB -0.468 38.435 39.000 -0.162 0.000 0.991 71 F HN 0.138 nan 8.300 nan 0.000 0.474 72 A N -0.335 122.462 122.820 -0.038 0.000 1.978 72 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 72 A C 2.019 179.475 177.584 -0.213 0.000 1.170 72 A CA 1.827 53.765 52.037 -0.165 0.000 0.636 72 A CB -0.932 17.710 19.000 -0.597 0.000 0.810 72 A HN 0.540 nan 8.150 nan 0.000 0.448 73 Q N 0.235 119.841 119.800 -0.323 0.000 2.020 73 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 73 Q C 2.280 178.212 176.000 -0.114 0.000 0.982 73 Q CA 2.376 58.088 55.803 -0.152 0.000 0.838 73 Q CB -0.646 27.971 28.738 -0.202 0.000 0.899 73 Q HN 0.524 nan 8.270 nan 0.000 0.423 74 S N -0.898 114.700 115.700 -0.171 0.000 2.382 74 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 74 S C 1.875 176.437 174.600 -0.063 0.000 1.027 74 S CA 1.105 59.279 58.200 -0.044 0.000 0.991 74 S CB -0.314 63.002 63.200 0.194 0.000 0.823 74 S HN 0.268 nan 8.310 nan 0.000 0.469 75 V N 1.792 121.663 119.914 -0.072 0.000 2.343 75 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 75 V C 2.375 178.441 176.094 -0.046 0.000 1.051 75 V CA 1.806 64.060 62.300 -0.076 0.000 1.036 75 V CB -0.475 31.356 31.823 0.014 0.000 0.654 75 V HN 0.453 nan 8.190 nan 0.000 0.451 76 K N 0.157 120.551 120.400 -0.009 0.000 2.057 76 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 76 K C 1.970 178.564 176.600 -0.011 0.000 1.050 76 K CA 1.584 57.877 56.287 0.010 0.000 0.935 76 K CB -0.143 32.392 32.500 0.059 0.000 0.715 76 K HN 0.426 nan 8.250 nan 0.000 0.439 77 N N 0.792 119.480 118.700 -0.019 0.000 2.223 77 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 77 N C 1.292 176.784 175.510 -0.028 0.000 1.016 77 N CA 1.337 54.376 53.050 -0.018 0.000 0.863 77 N CB -0.212 38.266 38.487 -0.014 0.000 0.983 77 N HN 0.281 nan 8.380 nan 0.000 0.429 78 A N -0.297 122.488 122.820 -0.058 0.000 2.251 78 A HA 0.437 4.756 4.320 -0.000 0.000 0.209 78 A C 1.437 178.989 177.584 -0.054 0.000 1.187 78 A CA 0.597 52.592 52.037 -0.070 0.000 0.823 78 A CB -0.432 18.481 19.000 -0.145 0.000 0.846 78 A HN 0.283 nan 8.150 nan 0.000 0.486 79 G N -1.373 107.401 108.800 -0.043 0.000 2.179 79 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 79 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 79 G C 0.201 175.066 174.900 -0.058 0.000 1.010 79 G CA 0.815 45.893 45.100 -0.037 0.000 0.736 79 G HN 0.331 nan 8.290 nan 0.000 0.513 80 M N -1.007 118.547 119.600 -0.076 0.000 2.649 80 M HA 0.538 5.018 4.480 -0.000 0.000 0.294 80 M C 0.534 176.766 176.300 -0.114 0.000 1.206 80 M CA -0.408 54.828 55.300 -0.105 0.000 0.928 80 M CB 1.342 33.883 32.600 -0.099 0.000 1.571 80 M HN -0.030 nan 8.290 nan 0.000 0.501 81 K N 1.409 121.705 120.400 -0.173 0.000 2.258 81 K HA 0.756 5.075 4.320 -0.000 0.000 0.236 81 K C -0.678 175.894 176.600 -0.048 0.000 1.008 81 K CA -0.546 55.649 56.287 -0.153 0.000 0.869 81 K CB 2.222 34.510 32.500 -0.354 0.000 1.171 81 K HN 0.791 nan 8.250 nan 0.000 0.447 82 M N -0.793 118.806 119.600 -0.002 0.000 2.575 82 M HA 0.576 5.056 4.480 -0.000 0.000 0.284 82 M C -1.328 174.952 176.300 -0.033 0.000 1.253 82 M CA -0.806 54.526 55.300 0.053 0.000 0.861 82 M CB 1.903 34.622 32.600 0.198 0.000 1.733 82 M HN 0.402 nan 8.290 nan 0.000 0.462 83 I N 3.359 123.882 120.570 -0.078 0.000 2.521 83 I HA 0.413 4.583 4.170 -0.000 0.000 0.277 83 I C -2.409 173.614 176.117 -0.157 0.000 1.054 83 I CA -1.734 59.454 61.300 -0.186 0.000 1.117 83 I CB 2.014 39.822 38.000 -0.320 0.000 1.217 83 I HN 0.484 nan 8.210 nan 0.000 0.469 84 P HA 0.304 nan 4.420 nan 0.000 0.278 84 P C -0.658 176.510 177.300 -0.221 0.000 1.238 84 P CA -0.089 62.936 63.100 -0.125 0.000 0.794 84 P CB 1.602 33.438 31.700 0.227 0.000 0.955 85 I N 3.677 124.064 120.570 -0.306 0.000 2.382 85 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 85 I C 0.728 176.625 176.117 -0.366 0.000 1.002 85 I CA -0.903 60.233 61.300 -0.272 0.000 1.135 85 I CB 1.260 39.090 38.000 -0.283 0.000 1.288 85 I HN 0.141 nan 8.210 nan 0.000 0.448 86 I N 5.667 126.005 120.570 -0.385 0.000 2.349 86 I HA 0.030 4.200 4.170 -0.000 0.000 0.302 86 I C 0.404 176.365 176.117 -0.260 0.000 1.180 86 I CA 0.263 61.322 61.300 -0.402 0.000 1.405 86 I CB -0.161 37.551 38.000 -0.480 0.000 1.474 86 I HN 0.535 nan 8.210 nan 0.000 0.632 87 S N 3.489 119.009 115.700 -0.300 0.000 3.065 87 S HA 0.031 4.501 4.470 -0.000 0.000 0.311 87 S C 1.370 175.946 174.600 -0.040 0.000 1.204 87 S CA -0.428 57.607 58.200 -0.275 0.000 1.040 87 S CB -0.253 62.398 63.200 -0.916 0.000 1.436 87 S HN 0.728 nan 8.310 nan 0.000 0.532 88 T N -0.235 114.341 114.554 0.037 0.000 3.324 88 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 88 T C 0.493 175.442 174.700 0.415 0.000 1.059 88 T CA -0.332 61.849 62.100 0.135 0.000 0.951 88 T CB -0.524 68.075 68.868 -0.449 0.000 1.030 88 T HN 0.745 nan 8.240 nan 0.000 0.576 89 H N -0.966 118.320 119.070 0.360 0.000 2.797 89 H HA 0.512 5.068 4.556 -0.000 0.000 0.362 89 H C -0.635 174.910 175.328 0.362 0.000 1.183 89 H CA -1.131 55.122 56.048 0.342 0.000 1.197 89 H CB 1.209 31.135 29.762 0.274 0.000 1.835 89 H HN 0.224 nan 8.280 nan 0.000 0.567 90 Q N 0.699 120.647 119.800 0.246 0.000 2.352 90 Q HA 0.246 4.586 4.340 -0.000 0.000 0.260 90 Q C -0.908 174.998 176.000 -0.157 0.000 0.976 90 Q CA -0.486 55.326 55.803 0.015 0.000 0.881 90 Q CB 0.762 29.529 28.738 0.048 0.000 1.235 90 Q HN 0.587 nan 8.270 nan 0.000 0.419 91 c N 4.867 123.097 118.600 -0.617 0.000 2.285 91 c HA 0.661 5.231 4.570 -0.000 0.000 0.335 91 c C 1.308 175.158 174.090 -0.399 0.000 1.267 91 c CA 0.753 56.573 56.329 -0.848 0.000 1.762 91 c CB -0.904 40.568 42.510 -1.730 0.000 2.365 91 c HN 1.110 nan 8.230 nan 0.000 0.527 92 G N 4.371 113.051 108.800 -0.200 0.000 2.690 92 G HA2 0.028 3.988 3.960 -0.000 0.000 0.334 92 G HA3 0.028 3.988 3.960 -0.000 0.000 0.334 92 G C 1.309 176.146 174.900 -0.105 0.000 1.250 92 G CA 1.437 46.465 45.100 -0.119 0.000 0.994 92 G HN 2.552 nan 8.290 nan 0.000 0.549 93 G N -1.029 107.704 108.800 -0.111 0.000 2.205 93 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 93 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 93 G C 0.383 175.246 174.900 -0.061 0.000 0.980 93 G CA 1.495 46.541 45.100 -0.090 0.000 0.632 93 G HN 1.196 nan 8.290 nan 0.000 0.533 94 N N -1.303 117.367 118.700 -0.050 0.000 3.040 94 N HA 0.524 5.264 4.740 -0.000 0.000 0.339 94 N C 0.856 176.348 175.510 -0.031 0.000 1.387 94 N CA 0.177 53.206 53.050 -0.035 0.000 0.745 94 N CB 0.614 39.087 38.487 -0.023 0.000 1.237 94 N HN 0.724 nan 8.380 nan 0.000 0.565 95 V N 0.324 120.225 119.914 -0.022 0.000 2.848 95 V HA 0.095 4.215 4.120 -0.000 0.000 0.220 95 V C 0.826 176.909 176.094 -0.019 0.000 1.118 95 V CA 0.388 62.677 62.300 -0.018 0.000 1.282 95 V CB -1.962 29.854 31.823 -0.012 0.000 1.159 95 V HN 0.812 nan 8.190 nan 0.000 0.502 96 G N 2.260 111.045 108.800 -0.024 0.000 2.305 96 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.287 96 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.287 96 G C -0.126 174.760 174.900 -0.024 0.000 1.036 96 G CA 0.306 45.392 45.100 -0.023 0.000 0.887 96 G HN 0.848 nan 8.290 nan 0.000 0.505 97 D N -0.684 119.697 120.400 -0.031 0.000 2.362 97 D HA 0.262 4.902 4.640 -0.000 0.000 0.238 97 D C 1.059 177.336 176.300 -0.038 0.000 1.212 97 D CA -0.288 53.693 54.000 -0.032 0.000 0.902 97 D CB 0.440 41.214 40.800 -0.043 0.000 1.180 97 D HN 0.160 nan 8.370 nan 0.000 0.445 98 D N -1.036 119.345 120.400 -0.031 0.000 2.332 98 D HA 0.059 4.698 4.640 -0.000 0.000 0.244 98 D C -0.517 175.746 176.300 -0.062 0.000 1.136 98 D CA -0.013 53.968 54.000 -0.030 0.000 0.884 98 D CB -0.194 40.605 40.800 -0.002 0.000 0.906 98 D HN 0.446 nan 8.370 nan 0.000 0.520 99 c N -1.774 116.764 118.600 -0.103 0.000 3.216 99 c HA 0.641 5.211 4.570 -0.000 0.000 0.346 99 c C -1.215 172.757 174.090 -0.196 0.000 1.384 99 c CA -1.396 54.832 56.329 -0.168 0.000 1.208 99 c CB 0.835 43.197 42.510 -0.247 0.000 1.483 99 c HN 0.135 nan 8.230 nan 0.000 0.453 100 N N -0.204 118.352 118.700 -0.239 0.000 2.827 100 N HA 0.535 5.275 4.740 -0.000 0.000 0.240 100 N C -1.634 173.721 175.510 -0.258 0.000 1.352 100 N CA -0.175 52.746 53.050 -0.215 0.000 0.760 100 N CB 1.264 39.668 38.487 -0.139 0.000 1.426 100 N HN 0.839 nan 8.380 nan 0.000 0.561 101 V N 4.281 123.970 119.914 -0.375 0.000 2.383 101 V HA 0.484 4.604 4.120 -0.000 0.000 0.264 101 V C -2.060 173.873 176.094 -0.270 0.000 1.001 101 V CA -1.135 60.949 62.300 -0.360 0.000 0.828 101 V CB 1.046 32.513 31.823 -0.593 0.000 1.069 101 V HN 0.445 nan 8.190 nan 0.000 0.451 102 P HA 0.350 nan 4.420 nan 0.000 0.274 102 P C 0.282 177.531 177.300 -0.085 0.000 1.256 102 P CA -0.321 62.733 63.100 -0.076 0.000 0.795 102 P CB 1.406 33.085 31.700 -0.034 0.000 1.038 103 I N -2.479 118.050 120.570 -0.069 0.000 2.938 103 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 103 I C -2.312 173.503 176.117 -0.504 0.000 1.182 103 I CA -2.415 58.702 61.300 -0.306 0.000 1.388 103 I CB -1.043 36.753 38.000 -0.340 0.000 1.390 103 I HN 0.093 nan 8.210 nan 0.000 0.600 104 P HA -0.034 nan 4.420 nan 0.000 0.260 104 P C 0.635 177.417 177.300 -0.864 0.000 1.185 104 P CA 0.273 62.868 63.100 -0.842 0.000 0.763 104 P CB 0.668 31.639 31.700 -1.216 0.000 0.776 105 S N 3.950 119.436 115.700 -0.357 0.000 2.419 105 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 105 S C 1.637 176.176 174.600 -0.101 0.000 1.016 105 S CA 0.472 58.634 58.200 -0.064 0.000 0.974 105 S CB -1.078 62.167 63.200 0.075 0.000 0.786 105 S HN 0.680 nan 8.310 nan 0.000 0.492 106 W N 1.588 122.829 121.300 -0.099 0.000 2.465 106 W HA 0.052 4.711 4.660 -0.000 0.000 0.268 106 W C 1.300 177.735 176.519 -0.139 0.000 1.242 106 W CA 0.495 57.788 57.345 -0.086 0.000 1.248 106 W CB -1.041 28.359 29.460 -0.101 0.000 1.118 106 W HN 0.160 nan 8.180 nan 0.000 0.587 107 V N 1.064 120.352 119.914 -1.044 0.000 2.392 107 V HA -0.309 3.810 4.120 -0.000 0.000 0.249 107 V C 2.102 177.867 176.094 -0.549 0.000 1.059 107 V CA 2.390 64.069 62.300 -1.035 0.000 1.051 107 V CB -1.107 29.801 31.823 -1.525 0.000 0.658 107 V HN 0.219 nan 8.190 nan 0.000 0.455 108 W N 0.137 121.325 121.300 -0.187 0.000 2.421 108 W HA -0.070 4.590 4.660 -0.000 0.000 0.270 108 W C 2.125 178.641 176.519 -0.005 0.000 1.233 108 W CA 0.488 57.792 57.345 -0.068 0.000 1.226 108 W CB -0.521 28.896 29.460 -0.072 0.000 1.121 108 W HN 0.256 nan 8.180 nan 0.000 0.579 109 N N 0.287 119.099 118.700 0.187 0.000 2.521 109 N HA -0.090 4.649 4.740 -0.000 0.000 0.188 109 N C 1.486 177.069 175.510 0.122 0.000 1.146 109 N CA 0.670 53.814 53.050 0.156 0.000 0.893 109 N CB -0.247 38.333 38.487 0.155 0.000 0.975 109 N HN 0.355 nan 8.380 nan 0.000 0.451 110 Q N 0.376 120.237 119.800 0.101 0.000 2.230 110 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 110 Q C 0.163 176.192 176.000 0.048 0.000 0.963 110 Q CA 1.035 56.885 55.803 0.078 0.000 0.866 110 Q CB 0.329 29.102 28.738 0.059 0.000 0.931 110 Q HN 0.204 nan 8.270 nan 0.000 0.452 111 K N 0.123 120.554 120.400 0.052 0.000 2.375 111 K HA 0.278 4.598 4.320 -0.000 0.000 0.249 111 K C 0.653 177.284 176.600 0.052 0.000 0.942 111 K CA -0.203 56.096 56.287 0.020 0.000 0.806 111 K CB 1.992 34.469 32.500 -0.039 0.000 1.227 111 K HN -0.052 nan 8.250 nan 0.000 0.430 112 S N -0.866 114.852 115.700 0.031 0.000 2.503 112 S HA -0.038 4.432 4.470 -0.000 0.000 0.215 112 S C 0.569 175.196 174.600 0.045 0.000 1.003 112 S CA 0.095 58.323 58.200 0.047 0.000 0.910 112 S CB -0.186 63.038 63.200 0.040 0.000 0.790 112 S HN 0.668 nan 8.310 nan 0.000 0.514 113 D N 2.496 122.900 120.400 0.006 0.000 2.475 113 D HA 0.212 4.851 4.640 -0.000 0.000 0.286 113 D C -0.155 176.122 176.300 -0.038 0.000 1.205 113 D CA -0.284 53.711 54.000 -0.008 0.000 1.092 113 D CB -0.112 40.664 40.800 -0.040 0.000 1.147 113 D HN 0.205 nan 8.370 nan 0.000 0.575 114 D N -2.147 118.179 120.400 -0.124 0.000 2.643 114 D HA 0.054 4.694 4.640 -0.000 0.000 0.244 114 D C 0.862 176.843 176.300 -0.530 0.000 1.257 114 D CA -0.236 53.524 54.000 -0.399 0.000 0.831 114 D CB -0.322 40.278 40.800 -0.333 0.000 1.043 114 D HN 0.226 nan 8.370 nan 0.000 0.488 115 S N -0.208 115.196 115.700 -0.493 0.000 2.428 115 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 115 S C 1.807 176.155 174.600 -0.419 0.000 1.014 115 S CA 0.203 57.964 58.200 -0.732 0.000 0.957 115 S CB -0.552 61.709 63.200 -1.566 0.000 0.784 115 S HN 0.331 nan 8.310 nan 0.000 0.499 116 L N 0.061 121.126 121.223 -0.265 0.000 2.313 116 L HA 0.181 4.521 4.340 -0.000 0.000 0.214 116 L C 1.142 178.084 176.870 0.121 0.000 1.119 116 L CA 0.325 55.158 54.840 -0.011 0.000 0.809 116 L CB -0.434 41.766 42.059 0.236 0.000 0.933 116 L HN 0.540 nan 8.230 nan 0.000 0.449 117 Y N -3.000 117.321 120.300 0.036 0.000 2.753 117 Y HA 0.678 5.227 4.550 -0.000 0.000 0.324 117 Y C -0.494 175.287 175.900 -0.198 0.000 1.147 117 Y CA -2.125 55.948 58.100 -0.046 0.000 1.173 117 Y CB 0.283 38.750 38.460 0.013 0.000 1.361 117 Y HN -0.308 nan 8.280 nan 0.000 0.545 118 F N 0.180 120.374 119.950 0.406 0.000 2.523 118 F HA 0.670 5.197 4.527 -0.000 0.000 0.329 118 F C -0.146 175.862 175.800 0.347 0.000 1.061 118 F CA -0.991 57.197 58.000 0.314 0.000 0.967 118 F CB 2.089 41.254 39.000 0.275 0.000 1.218 118 F HN 0.315 nan 8.300 nan 0.000 0.480 119 K N 0.994 121.701 120.400 0.512 0.000 2.565 119 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 119 K C -0.679 176.168 176.600 0.412 0.000 0.958 119 K CA -0.501 56.024 56.287 0.396 0.000 0.806 119 K CB 1.749 34.465 32.500 0.360 0.000 1.194 119 K HN 0.809 nan 8.250 nan 0.000 0.434 120 S N 1.786 117.644 115.700 0.263 0.000 2.641 120 S HA 0.129 4.599 4.470 -0.000 0.000 0.261 120 S C 0.986 175.506 174.600 -0.133 0.000 1.257 120 S CA -0.263 58.042 58.200 0.175 0.000 0.983 120 S CB 0.885 64.132 63.200 0.078 0.000 0.990 120 S HN 0.690 nan 8.310 nan 0.000 0.572 121 E N 0.378 120.332 120.200 -0.409 0.000 2.160 121 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 121 E C 1.461 177.786 176.600 -0.459 0.000 0.991 121 E CA 1.668 57.538 56.400 -0.883 0.000 0.810 121 E CB -0.458 28.986 29.700 -0.426 0.000 0.742 121 E HN 0.900 nan 8.360 nan 0.000 0.466 122 T N -3.338 111.089 114.554 -0.212 0.000 3.145 122 T HA 0.389 4.739 4.350 -0.000 0.000 0.255 122 T C 1.245 175.911 174.700 -0.057 0.000 1.039 122 T CA 0.141 62.173 62.100 -0.113 0.000 0.928 122 T CB 0.830 69.659 68.868 -0.065 0.000 1.029 122 T HN 0.258 nan 8.240 nan 0.000 0.554 123 G N 1.246 110.023 108.800 -0.039 0.000 2.157 123 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.248 123 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.248 123 G C 0.119 175.053 174.900 0.056 0.000 0.979 123 G CA -0.049 45.070 45.100 0.032 0.000 0.650 123 G HN 0.673 nan 8.290 nan 0.000 0.529 124 T N 1.344 115.928 114.554 0.049 0.000 2.799 124 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 124 T C 0.682 175.443 174.700 0.102 0.000 0.947 124 T CA -0.072 62.060 62.100 0.053 0.000 1.141 124 T CB 2.145 71.036 68.868 0.038 0.000 0.891 124 T HN 0.382 nan 8.240 nan 0.000 0.533 125 V N 5.000 124.957 119.914 0.070 0.000 2.546 125 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 125 V C 0.501 176.638 176.094 0.072 0.000 1.050 125 V CA -0.744 61.611 62.300 0.093 0.000 0.981 125 V CB 1.308 33.087 31.823 -0.073 0.000 0.990 125 V HN 0.820 nan 8.190 nan 0.000 0.474 126 N N 3.551 122.369 118.700 0.198 0.000 2.296 126 N HA 0.419 5.159 4.740 -0.000 0.000 0.294 126 N C -0.608 175.069 175.510 0.278 0.000 1.033 126 N CA -0.567 52.601 53.050 0.196 0.000 0.839 126 N CB 2.032 40.646 38.487 0.212 0.000 1.395 126 N HN 0.633 nan 8.380 nan 0.000 0.479 127 K N 2.338 122.820 120.400 0.137 0.000 2.826 127 K HA 0.186 4.506 4.320 -0.000 0.000 0.206 127 K C 0.276 177.086 176.600 0.349 0.000 1.116 127 K CA -0.117 56.278 56.287 0.180 0.000 1.045 127 K CB 0.917 33.175 32.500 -0.404 0.000 0.758 127 K HN 0.552 nan 8.250 nan 0.000 0.465 128 E N 0.617 121.000 120.200 0.306 0.000 2.274 128 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 128 E C 0.517 177.329 176.600 0.353 0.000 0.996 128 E CA 0.835 57.392 56.400 0.261 0.000 0.840 128 E CB 0.437 30.238 29.700 0.170 0.000 0.772 128 E HN 0.077 nan 8.360 nan 0.000 0.491 129 T N -1.165 113.662 114.554 0.456 0.000 2.749 129 T HA 0.340 4.690 4.350 -0.000 0.000 0.310 129 T C -1.561 173.418 174.700 0.466 0.000 1.496 129 T CA -0.782 61.589 62.100 0.451 0.000 1.006 129 T CB 0.696 69.811 68.868 0.411 0.000 1.457 129 T HN -0.083 nan 8.240 nan 0.000 0.497 130 L N 3.175 124.593 121.223 0.325 0.000 2.397 130 L HA 0.391 4.730 4.340 -0.000 0.000 0.271 130 L C 0.934 177.798 176.870 -0.009 0.000 1.148 130 L CA -0.768 54.157 54.840 0.143 0.000 0.825 130 L CB 0.481 42.590 42.059 0.084 0.000 1.117 130 L HN 0.610 nan 8.230 nan 0.000 0.456 131 N N 5.288 123.812 118.700 -0.293 0.000 2.468 131 N HA 0.038 4.777 4.740 -0.000 0.000 0.265 131 N C -1.554 173.778 175.510 -0.297 0.000 1.199 131 N CA -1.357 51.328 53.050 -0.607 0.000 0.928 131 N CB 1.279 39.325 38.487 -0.735 0.000 1.059 131 N HN 0.349 nan 8.380 nan 0.000 0.467 132 P HA -0.118 nan 4.420 nan 0.000 0.226 132 P C 1.454 178.650 177.300 -0.174 0.000 1.146 132 P CA 0.776 63.622 63.100 -0.424 0.000 0.773 132 P CB 0.412 31.716 31.700 -0.660 0.000 0.772 133 L N -0.428 120.755 121.223 -0.067 0.000 2.201 133 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 133 L C 1.810 178.795 176.870 0.191 0.000 1.105 133 L CA 0.728 55.635 54.840 0.111 0.000 0.775 133 L CB -0.714 41.508 42.059 0.272 0.000 0.913 133 L HN -0.095 nan 8.230 nan 0.000 0.440 134 A N -0.181 122.667 122.820 0.048 0.000 3.077 134 A HA 0.141 4.461 4.320 -0.000 0.000 0.255 134 A C 1.703 179.260 177.584 -0.045 0.000 1.728 134 A CA 0.352 52.372 52.037 -0.028 0.000 1.383 134 A CB -0.482 18.431 19.000 -0.145 0.000 1.097 134 A HN 0.428 nan 8.150 nan 0.000 0.634 135 S N 0.704 116.406 115.700 0.004 0.000 2.419 135 S HA -0.210 4.259 4.470 -0.000 0.000 0.233 135 S C 1.463 176.038 174.600 -0.041 0.000 1.016 135 S CA 1.227 59.413 58.200 -0.023 0.000 0.974 135 S CB -0.299 62.911 63.200 0.016 0.000 0.786 135 S HN 0.766 nan 8.310 nan 0.000 0.492 136 D N 2.039 122.430 120.400 -0.014 0.000 2.117 136 D HA -0.078 4.561 4.640 -0.000 0.000 0.198 136 D C 1.934 178.214 176.300 -0.034 0.000 0.982 136 D CA 1.029 55.021 54.000 -0.013 0.000 0.828 136 D CB -0.858 39.948 40.800 0.010 0.000 0.967 136 D HN 0.416 nan 8.370 nan 0.000 0.464 137 V N 0.834 120.718 119.914 -0.050 0.000 2.379 137 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 137 V C 2.756 178.799 176.094 -0.085 0.000 1.044 137 V CA 0.911 63.187 62.300 -0.041 0.000 1.036 137 V CB -0.396 31.398 31.823 -0.048 0.000 0.664 137 V HN 0.153 nan 8.190 nan 0.000 0.453 138 I N -0.112 120.343 120.570 -0.192 0.000 2.179 138 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 138 I C 2.760 178.643 176.117 -0.389 0.000 1.088 138 I CA 1.861 62.886 61.300 -0.457 0.000 1.357 138 I CB -0.421 37.260 38.000 -0.532 0.000 1.051 138 I HN 0.221 nan 8.210 nan 0.000 0.409 139 R N 1.419 121.788 120.500 -0.218 0.000 2.091 139 R HA -0.257 4.083 4.340 -0.000 0.000 0.238 139 R C 2.341 178.585 176.300 -0.093 0.000 1.136 139 R CA 1.986 57.998 56.100 -0.145 0.000 0.959 139 R CB -0.191 30.062 30.300 -0.078 0.000 0.856 139 R HN 0.262 nan 8.270 nan 0.000 0.437 140 K N 0.128 120.500 120.400 -0.047 0.000 1.973 140 K HA -0.161 4.158 4.320 -0.000 0.000 0.212 140 K C 1.862 178.493 176.600 0.053 0.000 1.047 140 K CA 1.728 58.025 56.287 0.015 0.000 0.937 140 K CB -0.035 32.494 32.500 0.048 0.000 0.721 140 K HN 0.139 nan 8.250 nan 0.000 0.440 141 E N 0.029 120.283 120.200 0.090 0.000 2.051 141 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 141 E C 2.200 178.839 176.600 0.064 0.000 0.991 141 E CA 1.285 57.800 56.400 0.192 0.000 0.799 141 E CB -0.440 29.470 29.700 0.350 0.000 0.748 141 E HN 0.431 nan 8.360 nan 0.000 0.449 142 Y N 0.876 120.939 120.300 -0.395 0.000 2.242 142 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 142 Y C 2.603 178.044 175.900 -0.765 0.000 1.137 142 Y CA 0.739 58.370 58.100 -0.782 0.000 1.181 142 Y CB -1.255 36.660 38.460 -0.908 0.000 0.989 142 Y HN 0.083 nan 8.280 nan 0.000 0.527 143 G N -0.140 108.513 108.800 -0.245 0.000 2.446 143 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 143 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 143 G C 1.566 176.436 174.900 -0.050 0.000 1.168 143 G CA 1.113 46.126 45.100 -0.144 0.000 0.771 143 G HN 0.417 nan 8.290 nan 0.000 0.551 144 E N -0.408 119.814 120.200 0.036 0.000 2.077 144 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 144 E C 2.395 179.104 176.600 0.182 0.000 0.989 144 E CA 0.748 57.247 56.400 0.165 0.000 0.800 144 E CB -0.169 29.706 29.700 0.291 0.000 0.746 144 E HN 0.335 nan 8.360 nan 0.000 0.452 145 L N 0.285 121.589 121.223 0.135 0.000 2.027 145 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 145 L C 2.023 178.987 176.870 0.156 0.000 1.074 145 L CA 1.685 56.602 54.840 0.130 0.000 0.745 145 L CB -0.567 41.460 42.059 -0.053 0.000 0.898 145 L HN 0.227 nan 8.230 nan 0.000 0.433 146 Y N -0.797 119.471 120.300 -0.053 0.000 2.128 146 Y HA -0.301 4.248 4.550 -0.000 0.000 0.284 146 Y C 2.476 178.261 175.900 -0.190 0.000 1.154 146 Y CA 1.124 59.169 58.100 -0.092 0.000 1.149 146 Y CB -0.678 37.647 38.460 -0.226 0.000 0.976 146 Y HN 0.245 nan 8.280 nan 0.000 0.505 147 T N 0.097 114.647 114.554 -0.008 0.000 2.708 147 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 147 T C 2.096 176.752 174.700 -0.073 0.000 1.037 147 T CA 1.222 63.281 62.100 -0.070 0.000 1.146 147 T CB -0.516 68.334 68.868 -0.029 0.000 0.865 147 T HN 0.461 nan 8.240 nan 0.000 0.435 148 A N 0.757 123.509 122.820 -0.113 0.000 1.930 148 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 148 A C 2.019 179.302 177.584 -0.502 0.000 1.175 148 A CA 1.213 53.093 52.037 -0.261 0.000 0.627 148 A CB -0.902 17.696 19.000 -0.669 0.000 0.815 148 A HN 0.492 nan 8.150 nan 0.000 0.443 149 F N 0.883 120.475 119.950 -0.597 0.000 2.146 149 F HA 0.007 4.533 4.527 -0.000 0.000 0.298 149 F C 2.505 178.102 175.800 -0.337 0.000 1.096 149 F CA 1.086 58.613 58.000 -0.788 0.000 1.275 149 F CB -0.359 38.464 39.000 -0.294 0.000 1.008 149 F HN 0.247 nan 8.300 nan 0.000 0.480 150 A N 0.531 123.418 122.820 0.112 0.000 1.908 150 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 150 A C 2.404 180.053 177.584 0.109 0.000 1.181 150 A CA 1.966 54.195 52.037 0.319 0.000 0.627 150 A CB -1.605 17.561 19.000 0.277 0.000 0.818 150 A HN 0.503 nan 8.150 nan 0.000 0.445 151 A N -0.425 122.355 122.820 -0.068 0.000 1.933 151 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 151 A C 2.438 179.938 177.584 -0.141 0.000 1.175 151 A CA 1.982 53.964 52.037 -0.091 0.000 0.628 151 A CB -0.840 18.114 19.000 -0.077 0.000 0.814 151 A HN 1.061 nan 8.150 nan 0.000 0.444 152 A N -1.530 121.106 122.820 -0.306 0.000 2.016 152 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 152 A C 1.887 179.338 177.584 -0.223 0.000 1.162 152 A CA 1.500 53.352 52.037 -0.307 0.000 0.662 152 A CB -0.265 18.376 19.000 -0.599 0.000 0.812 152 A HN 0.388 nan 8.150 nan 0.000 0.450 153 M N -0.752 118.668 119.600 -0.299 0.000 2.495 153 M HA 0.147 4.627 4.480 -0.000 0.000 0.237 153 M C 1.567 178.011 176.300 0.241 0.000 1.131 153 M CA 0.454 55.715 55.300 -0.064 0.000 1.032 153 M CB -0.767 31.561 32.600 -0.452 0.000 1.513 153 M HN 0.492 nan 8.290 nan 0.000 0.488 154 K N 1.378 121.835 120.400 0.095 0.000 2.089 154 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 154 K C -1.013 175.481 176.600 -0.177 0.000 1.048 154 K CA 1.608 57.833 56.287 -0.102 0.000 0.926 154 K CB -0.669 31.736 32.500 -0.158 0.000 0.714 154 K HN 0.146 nan 8.250 nan 0.000 0.448 155 P HA -0.099 nan 4.420 nan 0.000 0.230 155 P C -0.339 176.529 177.300 -0.719 0.000 1.158 155 P CA 1.049 63.821 63.100 -0.547 0.000 0.769 155 P CB 0.124 31.366 31.700 -0.764 0.000 0.807 156 Y N -1.013 119.277 120.300 -0.016 0.000 2.696 156 Y HA 0.202 4.752 4.550 -0.000 0.000 0.260 156 Y C 1.826 177.779 175.900 0.089 0.000 1.165 156 Y CA -0.646 57.461 58.100 0.012 0.000 1.189 156 Y CB -0.398 38.053 38.460 -0.013 0.000 1.180 156 Y HN -0.046 nan 8.280 nan 0.000 0.538 157 K N 0.379 120.880 120.400 0.168 0.000 2.152 157 K HA -0.217 4.102 4.320 -0.000 0.000 0.206 157 K C 1.026 177.727 176.600 0.169 0.000 1.048 157 K CA 2.110 58.543 56.287 0.243 0.000 0.933 157 K CB -0.327 32.114 32.500 -0.098 0.000 0.721 157 K HN 0.384 nan 8.250 nan 0.000 0.447 158 D N 1.826 122.274 120.400 0.081 0.000 2.310 158 D HA -0.115 4.524 4.640 -0.000 0.000 0.212 158 D C 1.795 178.136 176.300 0.068 0.000 0.965 158 D CA 1.372 55.407 54.000 0.058 0.000 0.879 158 D CB 0.015 40.827 40.800 0.020 0.000 0.921 158 D HN 0.369 nan 8.370 nan 0.000 0.510 159 V N -2.071 117.901 119.914 0.096 0.000 3.621 159 V HA 0.314 4.433 4.120 -0.000 0.000 0.285 159 V C 0.974 177.103 176.094 0.058 0.000 1.346 159 V CA -0.526 61.813 62.300 0.066 0.000 1.104 159 V CB -0.509 31.362 31.823 0.081 0.000 0.913 159 V HN -0.050 nan 8.190 nan 0.000 0.432 160 I N 1.809 122.430 120.570 0.085 0.000 2.297 160 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 160 I C 1.436 177.563 176.117 0.017 0.000 1.033 160 I CA 0.118 61.436 61.300 0.029 0.000 1.253 160 I CB 1.531 39.529 38.000 -0.003 0.000 1.396 160 I HN 0.201 nan 8.210 nan 0.000 0.476 161 A N 6.566 129.376 122.820 -0.017 0.000 1.984 161 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 161 A C 0.879 178.423 177.584 -0.067 0.000 1.173 161 A CA 0.907 52.960 52.037 0.026 0.000 0.673 161 A CB 0.252 19.333 19.000 0.136 0.000 0.830 161 A HN 0.705 nan 8.150 nan 0.000 0.453 162 K N -1.409 118.875 120.400 -0.194 0.000 2.607 162 K HA 0.611 4.931 4.320 -0.000 0.000 0.287 162 K C -2.237 174.110 176.600 -0.421 0.000 0.996 162 K CA -0.713 55.389 56.287 -0.308 0.000 0.876 162 K CB 0.946 33.207 32.500 -0.398 0.000 1.496 162 K HN 0.099 nan 8.250 nan 0.000 0.415 163 I N 2.399 122.672 120.570 -0.495 0.000 2.498 163 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 163 I C -1.252 174.580 176.117 -0.475 0.000 1.032 163 I CA -0.803 60.165 61.300 -0.554 0.000 1.073 163 I CB 1.814 39.326 38.000 -0.814 0.000 1.251 163 I HN 0.547 nan 8.210 nan 0.000 0.426 164 Y N 5.676 125.760 120.300 -0.361 0.000 2.409 164 Y HA 0.620 5.169 4.550 -0.000 0.000 0.339 164 Y C -0.232 175.485 175.900 -0.305 0.000 1.033 164 Y CA -0.926 57.010 58.100 -0.274 0.000 1.094 164 Y CB 1.910 40.236 38.460 -0.223 0.000 1.210 164 Y HN 0.269 nan 8.280 nan 0.000 0.456 165 L N 1.756 122.969 121.223 -0.018 0.000 2.322 165 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 165 L C -0.177 176.683 176.870 -0.016 0.000 1.012 165 L CA -0.950 53.839 54.840 -0.084 0.000 0.815 165 L CB 1.826 43.843 42.059 -0.071 0.000 1.295 165 L HN 0.448 nan 8.230 nan 0.000 0.438 166 S N -0.134 115.576 115.700 0.016 0.000 2.448 166 S HA 0.448 4.918 4.470 -0.000 0.000 0.320 166 S C 0.662 175.353 174.600 0.151 0.000 1.071 166 S CA -0.429 57.816 58.200 0.074 0.000 1.113 166 S CB 0.987 64.318 63.200 0.218 0.000 0.972 166 S HN 0.798 nan 8.310 nan 0.000 0.465 167 G N 2.744 111.622 108.800 0.130 0.000 3.189 167 G HA2 0.555 4.515 3.960 -0.000 0.000 0.225 167 G HA3 0.555 4.515 3.960 -0.000 0.000 0.225 167 G C 0.612 175.656 174.900 0.239 0.000 1.159 167 G CA 0.143 45.379 45.100 0.226 0.000 0.763 167 G HN 1.155 nan 8.290 nan 0.000 0.549 168 G N -0.315 108.570 108.800 0.141 0.000 2.336 168 G HA2 0.432 4.391 3.960 -0.000 0.000 0.286 168 G HA3 0.432 4.391 3.960 -0.000 0.000 0.286 168 G C -3.246 171.653 174.900 -0.001 0.000 1.269 168 G CA -0.673 44.475 45.100 0.079 0.000 0.873 168 G HN -0.026 nan 8.290 nan 0.000 0.494 169 P HA 0.361 nan 4.420 nan 0.000 0.266 169 P C 0.756 177.938 177.300 -0.198 0.000 1.195 169 P CA 1.804 64.867 63.100 -0.062 0.000 0.768 169 P CB 1.276 32.912 31.700 -0.106 0.000 0.838 170 A N 2.599 125.284 122.820 -0.226 0.000 2.945 170 A HA -0.136 4.184 4.320 -0.000 0.000 0.263 170 A C 1.390 178.656 177.584 -0.530 0.000 1.293 170 A CA 1.826 53.724 52.037 -0.231 0.000 0.944 170 A CB -2.570 16.394 19.000 -0.060 0.000 1.093 170 A HN 1.243 nan 8.150 nan 0.000 0.786 171 G N -2.139 106.053 108.800 -1.012 0.000 2.143 171 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.249 171 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.249 171 G C -0.292 174.478 174.900 -0.217 0.000 0.981 171 G CA 0.956 45.694 45.100 -0.604 0.000 0.665 171 G HN 1.278 nan 8.290 nan 0.000 0.528 172 E N -0.909 119.204 120.200 -0.146 0.000 2.195 172 E HA 0.587 4.937 4.350 -0.000 0.000 0.271 172 E C -0.126 176.508 176.600 0.057 0.000 0.923 172 E CA -1.138 55.259 56.400 -0.004 0.000 0.790 172 E CB 2.053 31.773 29.700 0.034 0.000 1.155 172 E HN 0.188 nan 8.360 nan 0.000 0.402 173 L N 4.778 126.098 121.223 0.161 0.000 2.454 173 L HA 0.212 4.552 4.340 -0.000 0.000 0.284 173 L C -0.373 176.588 176.870 0.151 0.000 1.139 173 L CA 0.798 55.746 54.840 0.179 0.000 0.911 173 L CB -0.815 41.413 42.059 0.283 0.000 1.262 173 L HN 0.600 nan 8.230 nan 0.000 0.453 174 R N 2.097 122.555 120.500 -0.071 0.000 2.832 174 R HA 0.311 4.651 4.340 -0.000 0.000 0.283 174 R C -1.604 174.453 176.300 -0.406 0.000 0.998 174 R CA -1.058 54.886 56.100 -0.261 0.000 0.843 174 R CB 0.285 30.442 30.300 -0.237 0.000 1.332 174 R HN 0.154 nan 8.270 nan 0.000 0.490 175 Y N 0.565 120.670 120.300 -0.324 0.000 2.376 175 Y HA 0.395 4.945 4.550 -0.000 0.000 0.325 175 Y C -1.634 173.999 175.900 -0.445 0.000 1.199 175 Y CA -2.205 55.646 58.100 -0.414 0.000 1.206 175 Y CB 1.395 39.686 38.460 -0.282 0.000 1.229 175 Y HN 0.376 nan 8.280 nan 0.000 0.480 176 P HA 0.013 nan 4.420 nan 0.000 0.226 176 P C 0.153 177.316 177.300 -0.229 0.000 1.783 176 P CA 0.147 63.019 63.100 -0.381 0.000 0.980 176 P CB -0.111 31.346 31.700 -0.404 0.000 1.967 177 S N 0.095 115.707 115.700 -0.147 0.000 2.527 177 S HA -0.065 4.404 4.470 -0.000 0.000 0.222 177 S C 0.585 175.269 174.600 0.141 0.000 0.985 177 S CA -0.096 58.107 58.200 0.005 0.000 0.921 177 S CB -0.997 62.221 63.200 0.029 0.000 0.772 177 S HN 0.409 nan 8.310 nan 0.000 0.529 178 Y N 1.449 121.788 120.300 0.065 0.000 2.526 178 Y HA 0.750 5.300 4.550 -0.000 0.000 0.328 178 Y C -0.343 175.608 175.900 0.084 0.000 0.995 178 Y CA -0.966 57.211 58.100 0.128 0.000 1.304 178 Y CB 0.481 39.125 38.460 0.306 0.000 1.096 178 Y HN 0.127 nan 8.280 nan 0.000 0.499 179 T N -1.427 113.210 114.554 0.138 0.000 2.883 179 T HA 0.330 4.680 4.350 -0.000 0.000 0.301 179 T C 0.485 175.224 174.700 0.064 0.000 1.158 179 T CA -0.547 61.593 62.100 0.067 0.000 1.007 179 T CB 1.702 70.575 68.868 0.009 0.000 1.186 179 T HN 0.454 nan 8.240 nan 0.000 0.499 180 T N 1.514 116.094 114.554 0.043 0.000 2.674 180 T HA -0.094 4.255 4.350 -0.000 0.000 0.265 180 T C 2.229 176.940 174.700 0.017 0.000 1.039 180 T CA 1.932 64.049 62.100 0.028 0.000 1.150 180 T CB -0.667 68.210 68.868 0.015 0.000 0.864 180 T HN 0.699 nan 8.240 nan 0.000 0.427 181 S N 1.405 117.111 115.700 0.010 0.000 2.370 181 S HA -0.156 4.313 4.470 -0.000 0.000 0.226 181 S C 1.799 176.405 174.600 0.009 0.000 1.033 181 S CA 1.299 59.501 58.200 0.004 0.000 1.011 181 S CB -0.444 62.754 63.200 -0.003 0.000 0.852 181 S HN 0.441 nan 8.310 nan 0.000 0.457 182 D N 0.374 120.785 120.400 0.019 0.000 2.363 182 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 182 D C 1.260 177.574 176.300 0.024 0.000 1.020 182 D CA 0.659 54.672 54.000 0.022 0.000 0.892 182 D CB -0.446 40.373 40.800 0.031 0.000 0.900 182 D HN 0.417 nan 8.370 nan 0.000 0.531 183 G N 0.496 109.311 108.800 0.026 0.000 2.249 183 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 183 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 183 G C 0.747 175.670 174.900 0.038 0.000 1.036 183 G CA 0.978 46.092 45.100 0.024 0.000 0.824 183 G HN 0.444 nan 8.290 nan 0.000 0.504 184 T N -2.126 112.469 114.554 0.068 0.000 3.266 184 T HA 0.586 4.936 4.350 -0.000 0.000 0.278 184 T C 1.215 176.016 174.700 0.169 0.000 1.010 184 T CA 0.544 62.709 62.100 0.109 0.000 0.909 184 T CB 1.094 70.036 68.868 0.124 0.000 1.122 184 T HN 1.233 nan 8.240 nan 0.000 0.536 185 G N 0.744 109.608 108.800 0.107 0.000 2.606 185 G HA2 0.371 4.330 3.960 -0.000 0.000 0.252 185 G HA3 0.371 4.330 3.960 -0.000 0.000 0.252 185 G C -0.496 174.380 174.900 -0.041 0.000 1.206 185 G CA -0.806 44.350 45.100 0.093 0.000 0.861 185 G HN 0.497 nan 8.290 nan 0.000 0.561 186 Y N 1.925 121.987 120.300 -0.397 0.000 2.904 186 Y HA 0.170 4.720 4.550 -0.000 0.000 0.336 186 Y C -0.960 174.675 175.900 -0.441 0.000 1.263 186 Y CA -0.736 56.848 58.100 -0.861 0.000 1.547 186 Y CB 1.006 38.782 38.460 -1.139 0.000 1.272 186 Y HN 0.338 nan 8.280 nan 0.000 0.596 187 P HA 0.176 nan 4.420 nan 0.000 0.254 187 P C -0.706 176.416 177.300 -0.298 0.000 1.620 187 P CA -0.087 62.279 63.100 -1.222 0.000 1.050 187 P CB 0.232 31.207 31.700 -1.209 0.000 1.539 188 S N 1.158 116.773 115.700 -0.142 0.000 2.600 188 S HA 0.253 4.723 4.470 -0.000 0.000 0.265 188 S C 0.743 175.452 174.600 0.181 0.000 1.325 188 S CA -0.543 57.676 58.200 0.031 0.000 1.002 188 S CB 0.517 63.727 63.200 0.017 0.000 0.921 188 S HN 0.341 nan 8.310 nan 0.000 0.554 189 R N 0.371 120.933 120.500 0.103 0.000 2.679 189 R HA 0.555 4.894 4.340 -0.000 0.000 0.269 189 R C 0.532 176.871 176.300 0.065 0.000 1.076 189 R CA -0.431 55.709 56.100 0.065 0.000 1.160 189 R CB -0.107 30.205 30.300 0.021 0.000 1.054 189 R HN 0.571 nan 8.270 nan 0.000 0.507 190 G N 0.869 109.672 108.800 0.004 0.000 2.522 190 G HA2 0.355 4.315 3.960 -0.000 0.000 0.304 190 G HA3 0.355 4.315 3.960 -0.000 0.000 0.304 190 G C -0.975 173.856 174.900 -0.116 0.000 1.210 190 G CA -1.041 44.060 45.100 0.002 0.000 0.960 190 G HN 0.495 nan 8.290 nan 0.000 0.497 191 K N -0.470 119.875 120.400 -0.093 0.000 2.207 191 K HA 0.383 4.703 4.320 -0.000 0.000 0.255 191 K C -0.956 175.569 176.600 -0.124 0.000 0.941 191 K CA -0.463 55.768 56.287 -0.094 0.000 0.825 191 K CB 1.891 34.390 32.500 -0.002 0.000 1.119 191 K HN 0.340 nan 8.250 nan 0.000 0.430 192 F N 1.570 121.559 119.950 0.065 0.000 2.506 192 F HA 0.000 4.527 4.527 -0.000 0.000 0.351 192 F C 1.365 177.316 175.800 0.251 0.000 1.136 192 F CA 0.234 58.262 58.000 0.047 0.000 1.298 192 F CB 0.608 39.545 39.000 -0.104 0.000 1.145 192 F HN 0.233 nan 8.300 nan 0.000 0.593 193 Q N 2.823 122.849 119.800 0.377 0.000 2.490 193 Q HA 0.376 4.715 4.340 -0.000 0.000 0.397 193 Q C -0.301 175.969 176.000 0.449 0.000 0.937 193 Q CA -0.119 55.931 55.803 0.411 0.000 1.108 193 Q CB 1.216 30.125 28.738 0.283 0.000 1.336 193 Q HN 0.660 nan 8.270 nan 0.000 0.410 194 A N 0.229 123.219 122.820 0.283 0.000 2.956 194 A HA 0.385 4.705 4.320 -0.000 0.000 0.294 194 A C -0.363 177.071 177.584 -0.250 0.000 0.993 194 A CA -0.286 51.827 52.037 0.127 0.000 1.032 194 A CB -0.038 19.114 19.000 0.254 0.000 1.129 194 A HN 0.291 nan 8.150 nan 0.000 0.505 195 Y N 0.305 120.736 120.300 0.219 0.000 2.531 195 Y HA 0.127 4.677 4.550 -0.000 0.000 0.249 195 Y C 1.494 177.482 175.900 0.146 0.000 1.168 195 Y CA 0.227 58.417 58.100 0.150 0.000 1.226 195 Y CB 0.141 38.669 38.460 0.114 0.000 1.177 195 Y HN 0.422 nan 8.280 nan 0.000 0.527 196 T N -2.234 112.460 114.554 0.233 0.000 2.860 196 T HA 0.049 4.398 4.350 -0.000 0.000 0.299 196 T C 1.157 175.947 174.700 0.150 0.000 1.045 196 T CA -0.530 61.668 62.100 0.164 0.000 1.071 196 T CB 1.223 70.128 68.868 0.063 0.000 0.985 196 T HN 0.088 nan 8.240 nan 0.000 0.537 197 E N 0.184 120.465 120.200 0.137 0.000 2.153 197 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 197 E C 1.488 178.181 176.600 0.155 0.000 0.988 197 E CA 0.776 57.255 56.400 0.130 0.000 0.811 197 E CB -0.459 29.312 29.700 0.119 0.000 0.746 197 E HN 0.763 nan 8.360 nan 0.000 0.466 198 F N 1.666 121.629 119.950 0.021 0.000 2.102 198 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 198 F C 2.284 178.140 175.800 0.094 0.000 1.105 198 F CA 1.364 59.385 58.000 0.034 0.000 1.239 198 F CB -0.434 38.557 39.000 -0.014 0.000 0.991 198 F HN -0.004 nan 8.300 nan 0.000 0.474 199 A N 0.314 123.231 122.820 0.162 0.000 1.908 199 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 199 A C 2.259 179.894 177.584 0.084 0.000 1.181 199 A CA 1.988 54.143 52.037 0.195 0.000 0.627 199 A CB -0.720 18.447 19.000 0.278 0.000 0.818 199 A HN 0.459 nan 8.150 nan 0.000 0.445 200 K N 0.273 120.696 120.400 0.038 0.000 2.097 200 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 200 K C 2.385 178.973 176.600 -0.021 0.000 1.049 200 K CA 1.606 57.896 56.287 0.005 0.000 0.933 200 K CB -0.215 32.304 32.500 0.032 0.000 0.717 200 K HN 0.684 nan 8.250 nan 0.000 0.442 201 S N 0.926 116.595 115.700 -0.052 0.000 2.406 201 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 201 S C 1.781 176.302 174.600 -0.131 0.000 1.020 201 S CA 0.558 58.709 58.200 -0.082 0.000 0.965 201 S CB 0.026 63.186 63.200 -0.067 0.000 0.798 201 S HN 0.069 nan 8.310 nan 0.000 0.488 202 K N 1.167 121.458 120.400 -0.181 0.000 2.025 202 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 202 K C 1.733 178.293 176.600 -0.066 0.000 1.049 202 K CA 0.996 57.239 56.287 -0.074 0.000 0.933 202 K CB -1.050 31.469 32.500 0.031 0.000 0.714 202 K HN 0.503 nan 8.250 nan 0.000 0.438 203 F N 2.576 122.175 119.950 -0.585 0.000 2.102 203 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 203 F C 2.530 178.127 175.800 -0.337 0.000 1.105 203 F CA 1.452 58.787 58.000 -1.108 0.000 1.239 203 F CB -0.338 37.873 39.000 -1.316 0.000 0.991 203 F HN -0.049 nan 8.300 nan 0.000 0.474 204 R N 0.399 120.702 120.500 -0.327 0.000 2.091 204 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 204 R C 2.291 178.466 176.300 -0.208 0.000 1.136 204 R CA 2.096 58.027 56.100 -0.281 0.000 0.959 204 R CB -0.523 29.706 30.300 -0.120 0.000 0.856 204 R HN 0.443 nan 8.270 nan 0.000 0.437 205 L N -1.119 120.033 121.223 -0.118 0.000 2.093 205 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 205 L C 2.334 179.186 176.870 -0.030 0.000 1.085 205 L CA 1.227 56.032 54.840 -0.060 0.000 0.755 205 L CB -0.637 41.414 42.059 -0.014 0.000 0.904 205 L HN 0.379 nan 8.230 nan 0.000 0.435 206 W N 0.594 121.789 121.300 -0.175 0.000 2.338 206 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 206 W C 2.253 178.672 176.519 -0.167 0.000 1.212 206 W CA 1.691 58.978 57.345 -0.097 0.000 1.264 206 W CB -0.175 29.289 29.460 0.005 0.000 1.142 206 W HN -0.201 nan 8.180 nan 0.000 0.512 207 V N 1.053 120.906 119.914 -0.101 0.000 2.270 207 V HA -0.321 3.798 4.120 -0.000 0.000 0.245 207 V C 2.312 178.264 176.094 -0.237 0.000 1.043 207 V CA 2.048 64.229 62.300 -0.198 0.000 1.014 207 V CB -1.119 30.549 31.823 -0.259 0.000 0.645 207 V HN 0.220 nan 8.190 nan 0.000 0.447 208 L N 0.521 121.622 121.223 -0.203 0.000 2.131 208 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 208 L C 2.492 179.249 176.870 -0.187 0.000 1.092 208 L CA 1.799 56.541 54.840 -0.163 0.000 0.759 208 L CB -0.769 41.212 42.059 -0.130 0.000 0.903 208 L HN 0.515 nan 8.230 nan 0.000 0.435 209 N N 0.769 119.330 118.700 -0.232 0.000 2.142 209 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 209 N C 1.953 177.251 175.510 -0.354 0.000 1.023 209 N CA 1.291 54.194 53.050 -0.246 0.000 0.852 209 N CB 0.148 38.499 38.487 -0.226 0.000 0.998 209 N HN 0.314 nan 8.380 nan 0.000 0.424 210 K N -0.483 119.580 120.400 -0.562 0.000 2.031 210 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 210 K C 1.352 177.531 176.600 -0.701 0.000 1.049 210 K CA 1.223 57.058 56.287 -0.754 0.000 0.939 210 K CB -0.091 31.701 32.500 -1.180 0.000 0.717 210 K HN 0.255 nan 8.250 nan 0.000 0.438 211 Y N -1.119 119.007 120.300 -0.291 0.000 2.503 211 Y HA 0.171 4.721 4.550 -0.000 0.000 0.278 211 Y C 1.729 177.516 175.900 -0.189 0.000 1.111 211 Y CA 0.324 58.281 58.100 -0.238 0.000 1.270 211 Y CB 0.960 39.240 38.460 -0.300 0.000 1.063 211 Y HN 0.417 nan 8.280 nan 0.000 0.548 212 G N 0.268 109.024 108.800 -0.073 0.000 2.498 212 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.229 212 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.229 212 G C 0.384 175.245 174.900 -0.064 0.000 1.156 212 G CA 0.428 45.485 45.100 -0.072 0.000 0.680 212 G HN 0.617 nan 8.290 nan 0.000 0.512 213 S N -1.303 114.362 115.700 -0.059 0.000 2.625 213 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 213 S C 0.477 175.008 174.600 -0.114 0.000 1.161 213 S CA 0.180 58.334 58.200 -0.077 0.000 0.820 213 S CB 1.647 64.810 63.200 -0.063 0.000 1.137 213 S HN 1.137 nan 8.310 nan 0.000 0.470 214 L N 1.884 123.037 121.223 -0.117 0.000 2.141 214 L HA 0.079 4.418 4.340 -0.000 0.000 0.209 214 L C 2.157 178.934 176.870 -0.154 0.000 1.094 214 L CA 2.280 57.032 54.840 -0.147 0.000 0.763 214 L CB -1.185 40.811 42.059 -0.105 0.000 0.908 214 L HN 0.945 nan 8.230 nan 0.000 0.437 215 N N -0.648 117.983 118.700 -0.114 0.000 2.084 215 N HA -0.211 4.528 4.740 -0.000 0.000 0.190 215 N C 1.730 177.159 175.510 -0.136 0.000 1.030 215 N CA 1.568 54.557 53.050 -0.102 0.000 0.849 215 N CB -0.060 38.386 38.487 -0.069 0.000 1.012 215 N HN 0.281 nan 8.380 nan 0.000 0.423 216 E N -0.051 120.065 120.200 -0.139 0.000 2.106 216 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 216 E C 2.125 178.484 176.600 -0.401 0.000 0.984 216 E CA 0.669 56.973 56.400 -0.159 0.000 0.806 216 E CB -0.403 29.271 29.700 -0.044 0.000 0.750 216 E HN 0.274 nan 8.360 nan 0.000 0.458 217 V N 2.414 122.020 119.914 -0.513 0.000 2.343 217 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 217 V C 2.000 177.672 176.094 -0.702 0.000 1.051 217 V CA 1.575 63.298 62.300 -0.962 0.000 1.036 217 V CB -0.501 30.837 31.823 -0.808 0.000 0.654 217 V HN 0.199 nan 8.190 nan 0.000 0.451 218 N N 0.302 118.792 118.700 -0.351 0.000 2.188 218 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 218 N C 1.837 177.280 175.510 -0.112 0.000 1.018 218 N CA 1.248 54.205 53.050 -0.155 0.000 0.858 218 N CB -0.227 38.203 38.487 -0.095 0.000 0.989 218 N HN 0.529 nan 8.380 nan 0.000 0.426 219 K N 0.767 121.075 120.400 -0.153 0.000 2.026 219 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 219 K C 2.088 178.641 176.600 -0.078 0.000 1.048 219 K CA 1.332 57.563 56.287 -0.093 0.000 0.929 219 K CB -0.115 32.333 32.500 -0.086 0.000 0.713 219 K HN 0.104 nan 8.250 nan 0.000 0.439 220 A N 0.520 123.216 122.820 -0.206 0.000 1.898 220 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 220 A C 1.467 179.148 177.584 0.162 0.000 1.181 220 A CA 1.076 53.040 52.037 -0.121 0.000 0.620 220 A CB -0.582 18.106 19.000 -0.520 0.000 0.819 220 A HN 0.382 nan 8.150 nan 0.000 0.442 221 W N -1.100 120.118 121.300 -0.136 0.000 2.863 221 W HA 0.348 5.008 4.660 -0.000 0.000 0.258 221 W C 1.598 178.108 176.519 -0.015 0.000 1.298 221 W CA 0.210 57.542 57.345 -0.022 0.000 1.451 221 W CB -0.983 28.480 29.460 0.006 0.000 1.107 221 W HN 0.603 nan 8.180 nan 0.000 0.641 222 G N 1.331 110.234 108.800 0.172 0.000 2.221 222 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 222 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 222 G C 0.397 175.347 174.900 0.084 0.000 1.041 222 G CA 0.767 45.922 45.100 0.092 0.000 0.807 222 G HN 0.269 nan 8.290 nan 0.000 0.502 223 T N -3.394 111.227 114.554 0.112 0.000 2.922 223 T HA 0.757 5.107 4.350 -0.000 0.000 0.281 223 T C 0.265 174.987 174.700 0.037 0.000 1.005 223 T CA -0.416 61.736 62.100 0.086 0.000 0.982 223 T CB 2.401 71.370 68.868 0.168 0.000 1.158 223 T HN 0.194 nan 8.240 nan 0.000 0.566 224 K N 0.624 121.037 120.400 0.022 0.000 3.350 224 K HA 0.378 4.698 4.320 -0.000 0.000 0.181 224 K C -0.735 175.865 176.600 -0.001 0.000 1.064 224 K CA -0.279 56.009 56.287 0.002 0.000 0.839 224 K CB -0.067 32.432 32.500 -0.002 0.000 0.819 224 K HN 0.538 nan 8.250 nan 0.000 0.523 225 L N 2.483 123.708 121.223 0.003 0.000 2.416 225 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 225 L C 1.162 178.023 176.870 -0.016 0.000 1.161 225 L CA -0.203 54.638 54.840 0.000 0.000 0.845 225 L CB 0.304 42.369 42.059 0.010 0.000 1.119 225 L HN 0.392 nan 8.230 nan 0.000 0.464 226 I N -1.102 119.461 120.570 -0.013 0.000 3.956 226 I HA 0.268 4.438 4.170 -0.000 0.000 0.333 226 I C 0.601 176.707 176.117 -0.018 0.000 1.302 226 I CA 0.200 61.490 61.300 -0.017 0.000 1.122 226 I CB 0.470 38.462 38.000 -0.013 0.000 1.013 226 I HN 0.423 nan 8.210 nan 0.000 0.405 227 S N 0.201 115.891 115.700 -0.016 0.000 2.536 227 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 227 S C 0.347 174.936 174.600 -0.018 0.000 1.134 227 S CA -0.551 57.639 58.200 -0.016 0.000 0.897 227 S CB 1.323 64.519 63.200 -0.007 0.000 1.094 227 S HN 0.303 nan 8.310 nan 0.000 0.473 228 E N 2.625 122.809 120.200 -0.027 0.000 2.347 228 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 228 E C 1.133 177.725 176.600 -0.015 0.000 1.008 228 E CA 0.561 56.940 56.400 -0.035 0.000 0.852 228 E CB -0.034 29.638 29.700 -0.047 0.000 0.783 228 E HN 0.453 nan 8.360 nan 0.000 0.505 229 L N 0.190 121.411 121.223 -0.002 0.000 2.376 229 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 229 L C 2.179 179.064 176.870 0.026 0.000 1.133 229 L CA 0.941 55.788 54.840 0.012 0.000 0.816 229 L CB -1.132 40.934 42.059 0.012 0.000 0.933 229 L HN 0.083 nan 8.230 nan 0.000 0.449 230 A N -0.477 122.358 122.820 0.025 0.000 2.167 230 A HA 0.038 4.357 4.320 -0.000 0.000 0.214 230 A C 1.290 178.922 177.584 0.080 0.000 1.151 230 A CA -0.029 52.031 52.037 0.038 0.000 0.735 230 A CB -0.394 18.622 19.000 0.026 0.000 0.802 230 A HN 0.284 nan 8.150 nan 0.000 0.467 231 I N 1.620 122.248 120.570 0.097 0.000 2.471 231 I HA 0.195 4.365 4.170 -0.000 0.000 0.294 231 I C -0.555 175.695 176.117 0.222 0.000 1.123 231 I CA 0.482 61.902 61.300 0.200 0.000 1.336 231 I CB -0.075 37.972 38.000 0.079 0.000 1.430 231 I HN 0.190 nan 8.210 nan 0.000 0.533 232 L N 8.005 129.393 121.223 0.275 0.000 2.403 232 L HA 0.622 4.962 4.340 -0.000 0.000 0.253 232 L C -2.337 174.598 176.870 0.109 0.000 1.045 232 L CA -1.930 53.023 54.840 0.188 0.000 0.845 232 L CB 2.281 44.377 42.059 0.063 0.000 1.447 232 L HN 0.287 nan 8.230 nan 0.000 0.411 233 P HA 0.221 nan 4.420 nan 0.000 0.275 233 P C -2.701 174.268 177.300 -0.551 0.000 1.266 233 P CA -1.537 61.113 63.100 -0.749 0.000 0.793 233 P CB -0.591 30.580 31.700 -0.882 0.000 1.074 234 P HA -0.038 nan 4.420 nan 0.000 0.261 234 P C 1.104 178.306 177.300 -0.164 0.000 1.183 234 P CA 0.571 63.352 63.100 -0.531 0.000 0.761 234 P CB -0.055 31.081 31.700 -0.939 0.000 0.785 235 S N 1.109 116.749 115.700 -0.101 0.000 2.436 235 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 235 S C 0.704 175.284 174.600 -0.034 0.000 1.014 235 S CA 0.660 58.840 58.200 -0.033 0.000 0.950 235 S CB -0.161 63.015 63.200 -0.039 0.000 0.784 235 S HN 0.407 nan 8.310 nan 0.000 0.504 236 D N 0.780 121.171 120.400 -0.015 0.000 2.454 236 D HA 0.491 5.131 4.640 -0.000 0.000 0.247 236 D C 0.998 177.359 176.300 0.101 0.000 1.129 236 D CA -0.273 53.743 54.000 0.028 0.000 0.877 236 D CB 1.123 41.943 40.800 0.032 0.000 1.082 236 D HN 0.158 nan 8.370 nan 0.000 0.537 237 G N 2.780 111.658 108.800 0.130 0.000 2.432 237 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 237 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 237 G C 1.125 176.211 174.900 0.311 0.000 1.135 237 G CA 0.638 45.916 45.100 0.297 0.000 0.767 237 G HN 0.565 nan 8.290 nan 0.000 0.550 238 E N -0.224 120.083 120.200 0.178 0.000 2.072 238 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 238 E C 2.353 179.044 176.600 0.152 0.000 0.985 238 E CA 0.987 57.472 56.400 0.141 0.000 0.801 238 E CB -0.229 29.521 29.700 0.084 0.000 0.750 238 E HN 0.467 nan 8.360 nan 0.000 0.452 239 Q N 0.006 119.891 119.800 0.142 0.000 2.119 239 Q HA -0.178 4.161 4.340 -0.000 0.000 0.201 239 Q C 1.994 178.096 176.000 0.172 0.000 0.972 239 Q CA 1.195 57.070 55.803 0.121 0.000 0.847 239 Q CB -0.278 28.509 28.738 0.083 0.000 0.903 239 Q HN 0.383 nan 8.270 nan 0.000 0.433 240 F N 0.906 120.909 119.950 0.088 0.000 2.146 240 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 240 F C 1.905 177.857 175.800 0.253 0.000 1.096 240 F CA 1.096 59.166 58.000 0.117 0.000 1.275 240 F CB -0.154 38.867 39.000 0.034 0.000 1.008 240 F HN 0.031 nan 8.300 nan 0.000 0.480 241 L N -0.533 120.882 121.223 0.319 0.000 2.376 241 L HA -0.163 4.177 4.340 -0.000 0.000 0.219 241 L C 2.365 179.322 176.870 0.145 0.000 1.133 241 L CA 0.764 55.709 54.840 0.175 0.000 0.816 241 L CB -0.435 41.728 42.059 0.174 0.000 0.933 241 L HN 0.324 nan 8.230 nan 0.000 0.449 242 M N 0.052 119.755 119.600 0.171 0.000 2.191 242 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 242 M C 1.485 177.897 176.300 0.187 0.000 1.083 242 M CA 1.668 57.058 55.300 0.150 0.000 1.154 242 M CB 0.222 32.872 32.600 0.082 0.000 1.344 242 M HN 0.387 nan 8.290 nan 0.000 0.431 243 N N -2.173 116.552 118.700 0.041 0.000 1.900 243 N HA 0.062 4.802 4.740 -0.000 0.000 0.227 243 N C 1.187 176.480 175.510 -0.361 0.000 1.411 243 N CA 0.688 53.608 53.050 -0.217 0.000 0.780 243 N CB -0.608 37.795 38.487 -0.141 0.000 1.082 243 N HN 0.278 nan 8.380 nan 0.000 0.505 244 G N 1.363 110.015 108.800 -0.247 0.000 2.422 244 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 244 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 244 G C 1.254 175.823 174.900 -0.551 0.000 1.146 244 G CA 1.230 46.169 45.100 -0.268 0.000 0.769 244 G HN 0.524 nan 8.290 nan 0.000 0.547 245 Y N 0.184 119.919 120.300 -0.941 0.000 2.483 245 Y HA 0.167 4.716 4.550 -0.000 0.000 0.291 245 Y C 2.013 177.745 175.900 -0.281 0.000 1.143 245 Y CA 0.428 58.064 58.100 -0.774 0.000 1.289 245 Y CB -0.381 37.704 38.460 -0.625 0.000 0.983 245 Y HN 0.119 nan 8.280 nan 0.000 0.556 246 L N 0.661 121.404 121.223 -0.801 0.000 2.418 246 L HA 0.043 4.382 4.340 -0.000 0.000 0.218 246 L C 1.345 178.085 176.870 -0.217 0.000 1.125 246 L CA 0.250 54.781 54.840 -0.514 0.000 0.835 246 L CB -0.427 41.274 42.059 -0.597 0.000 0.953 246 L HN 0.309 nan 8.230 nan 0.000 0.454 247 S N -1.228 114.372 115.700 -0.166 0.000 2.645 247 S HA 0.139 4.608 4.470 -0.000 0.000 0.266 247 S C 1.221 175.826 174.600 0.009 0.000 1.258 247 S CA -0.679 57.489 58.200 -0.054 0.000 0.990 247 S CB 1.119 64.300 63.200 -0.031 0.000 0.967 247 S HN -0.017 nan 8.310 nan 0.000 0.556 248 M N 0.467 120.104 119.600 0.061 0.000 2.149 248 M HA -0.070 4.410 4.480 -0.000 0.000 0.261 248 M C 1.810 178.153 176.300 0.071 0.000 1.064 248 M CA 1.699 57.088 55.300 0.149 0.000 1.102 248 M CB -1.528 31.238 32.600 0.276 0.000 1.369 248 M HN 0.993 nan 8.290 nan 0.000 0.408 249 Y N 0.408 120.481 120.300 -0.378 0.000 2.145 249 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 249 Y C 2.184 177.992 175.900 -0.154 0.000 1.145 249 Y CA 2.065 59.669 58.100 -0.828 0.000 1.148 249 Y CB -0.913 36.901 38.460 -1.076 0.000 0.981 249 Y HN 0.230 nan 8.280 nan 0.000 0.507 250 G N 0.408 109.173 108.800 -0.058 0.000 2.440 250 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.218 250 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.218 250 G C 1.669 176.648 174.900 0.132 0.000 1.154 250 G CA 1.156 46.335 45.100 0.131 0.000 0.767 250 G HN 0.422 nan 8.290 nan 0.000 0.552 251 K N 0.126 120.586 120.400 0.101 0.000 2.057 251 K HA -0.062 4.257 4.320 -0.000 0.000 0.207 251 K C 2.182 178.909 176.600 0.211 0.000 1.049 251 K CA 1.297 57.678 56.287 0.156 0.000 0.931 251 K CB -0.124 32.470 32.500 0.158 0.000 0.714 251 K HN 0.116 nan 8.250 nan 0.000 0.440 252 D N -0.004 120.564 120.400 0.280 0.000 2.117 252 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 252 D C 1.746 178.243 176.300 0.328 0.000 0.987 252 D CA 1.023 55.331 54.000 0.513 0.000 0.829 252 D CB -0.272 41.053 40.800 0.874 0.000 0.961 252 D HN 0.155 nan 8.370 nan 0.000 0.460 253 Y N 1.313 121.574 120.300 -0.065 0.000 2.145 253 Y HA -0.138 4.412 4.550 -0.000 0.000 0.286 253 Y C 2.170 177.995 175.900 -0.125 0.000 1.145 253 Y CA 1.349 59.236 58.100 -0.355 0.000 1.148 253 Y CB -0.478 37.407 38.460 -0.957 0.000 0.981 253 Y HN -0.083 nan 8.280 nan 0.000 0.507 254 L N 0.136 121.311 121.223 -0.080 0.000 2.131 254 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 254 L C 2.553 179.420 176.870 -0.005 0.000 1.092 254 L CA 1.728 56.561 54.840 -0.011 0.000 0.759 254 L CB -0.532 41.637 42.059 0.183 0.000 0.903 254 L HN 0.340 nan 8.230 nan 0.000 0.435 255 E N -0.282 119.931 120.200 0.022 0.000 2.072 255 E HA -0.268 4.081 4.350 -0.000 0.000 0.191 255 E C 2.090 178.615 176.600 -0.127 0.000 0.985 255 E CA 1.375 57.803 56.400 0.047 0.000 0.801 255 E CB -0.181 29.637 29.700 0.195 0.000 0.750 255 E HN 0.496 nan 8.360 nan 0.000 0.452 256 W N 0.287 121.226 121.300 -0.602 0.000 2.379 256 W HA -0.249 4.411 4.660 -0.000 0.000 0.307 256 W C 1.998 178.254 176.519 -0.439 0.000 1.200 256 W CA 1.758 58.597 57.345 -0.843 0.000 1.297 256 W CB -0.709 28.101 29.460 -1.084 0.000 1.140 256 W HN 0.160 nan 8.180 nan 0.000 0.507 257 Y N 1.446 121.345 120.300 -0.668 0.000 2.097 257 Y HA -0.344 4.206 4.550 -0.000 0.000 0.282 257 Y C 2.831 178.501 175.900 -0.383 0.000 1.152 257 Y CA 2.969 60.609 58.100 -0.768 0.000 1.136 257 Y CB -1.090 36.917 38.460 -0.755 0.000 0.975 257 Y HN 0.222 nan 8.280 nan 0.000 0.498 258 Q N -0.754 118.944 119.800 -0.170 0.000 2.172 258 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 258 Q C 2.390 178.298 176.000 -0.153 0.000 0.964 258 Q CA 1.182 56.926 55.803 -0.099 0.000 0.855 258 Q CB -0.530 28.232 28.738 0.041 0.000 0.918 258 Q HN 0.580 nan 8.270 nan 0.000 0.444 259 G N 1.483 110.169 108.800 -0.190 0.000 2.475 259 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 259 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 259 G C 1.333 176.093 174.900 -0.234 0.000 1.125 259 G CA 0.802 45.806 45.100 -0.161 0.000 0.755 259 G HN 0.335 nan 8.290 nan 0.000 0.565 260 I N 0.843 121.167 120.570 -0.410 0.000 2.226 260 I HA -0.075 4.094 4.170 -0.000 0.000 0.245 260 I C 2.778 178.753 176.117 -0.238 0.000 1.100 260 I CA 0.761 61.840 61.300 -0.369 0.000 1.374 260 I CB -1.104 36.588 38.000 -0.513 0.000 1.057 260 I HN 0.191 nan 8.210 nan 0.000 0.413 261 L N 0.116 121.189 121.223 -0.250 0.000 2.141 261 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 261 L C 2.411 179.251 176.870 -0.049 0.000 1.094 261 L CA 1.062 55.807 54.840 -0.158 0.000 0.763 261 L CB -0.510 41.448 42.059 -0.168 0.000 0.908 261 L HN 0.277 nan 8.230 nan 0.000 0.437 262 E N 0.028 120.186 120.200 -0.070 0.000 2.072 262 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 262 E C 1.845 178.406 176.600 -0.066 0.000 0.982 262 E CA 0.818 57.177 56.400 -0.068 0.000 0.803 262 E CB -0.040 29.597 29.700 -0.106 0.000 0.755 262 E HN 0.426 nan 8.360 nan 0.000 0.453 263 N N 0.442 119.111 118.700 -0.051 0.000 2.166 263 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 263 N C 1.699 177.204 175.510 -0.009 0.000 1.019 263 N CA 1.096 54.131 53.050 -0.025 0.000 0.856 263 N CB -0.386 38.092 38.487 -0.016 0.000 0.993 263 N HN 0.238 nan 8.380 nan 0.000 0.426 264 H N 0.332 119.331 119.070 -0.118 0.000 2.389 264 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 264 H C 1.578 176.838 175.328 -0.113 0.000 1.081 264 H CA 1.815 57.793 56.048 -0.118 0.000 1.345 264 H CB -0.278 29.405 29.762 -0.133 0.000 1.393 264 H HN 0.057 nan 8.280 nan 0.000 0.520 265 T N 0.420 114.869 114.554 -0.176 0.000 2.708 265 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 265 T C 1.824 176.374 174.700 -0.250 0.000 1.037 265 T CA 1.749 63.662 62.100 -0.312 0.000 1.146 265 T CB -0.054 68.576 68.868 -0.397 0.000 0.865 265 T HN 0.397 nan 8.240 nan 0.000 0.435 266 K N 0.462 120.769 120.400 -0.155 0.000 2.148 266 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 266 K C 2.122 178.679 176.600 -0.071 0.000 1.050 266 K CA 0.620 56.853 56.287 -0.089 0.000 0.942 266 K CB -0.233 32.236 32.500 -0.050 0.000 0.724 266 K HN 0.139 nan 8.250 nan 0.000 0.446 267 L N 1.833 122.996 121.223 -0.099 0.000 2.023 267 L HA -0.074 4.265 4.340 -0.000 0.000 0.205 267 L C 1.996 178.811 176.870 -0.091 0.000 1.073 267 L CA 1.388 56.176 54.840 -0.087 0.000 0.745 267 L CB -0.391 41.612 42.059 -0.093 0.000 0.900 267 L HN 0.219 nan 8.230 nan 0.000 0.435 268 I N -2.891 117.575 120.570 -0.174 0.000 2.493 268 I HA -0.001 4.169 4.170 -0.000 0.000 0.254 268 I C 2.231 178.374 176.117 0.043 0.000 1.160 268 I CA 1.280 62.560 61.300 -0.034 0.000 1.445 268 I CB -1.488 36.465 38.000 -0.079 0.000 1.086 268 I HN 0.240 nan 8.210 nan 0.000 0.433 269 G N 1.181 109.958 108.800 -0.039 0.000 2.402 269 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 269 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 269 G C 1.595 176.568 174.900 0.122 0.000 1.162 269 G CA 0.888 45.991 45.100 0.005 0.000 0.777 269 G HN 0.610 nan 8.290 nan 0.000 0.539 270 E N 0.217 120.478 120.200 0.103 0.000 2.051 270 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 270 E C 2.530 179.198 176.600 0.113 0.000 0.991 270 E CA 0.672 57.142 56.400 0.117 0.000 0.799 270 E CB -0.230 29.502 29.700 0.053 0.000 0.748 270 E HN 0.450 nan 8.360 nan 0.000 0.449 271 L N 0.509 121.794 121.223 0.103 0.000 2.046 271 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 271 L C 2.778 179.779 176.870 0.218 0.000 1.077 271 L CA 1.190 56.112 54.840 0.136 0.000 0.747 271 L CB -0.567 41.554 42.059 0.104 0.000 0.896 271 L HN 0.218 nan 8.230 nan 0.000 0.432 272 A N -0.911 122.040 122.820 0.219 0.000 1.873 272 A HA -0.214 4.105 4.320 -0.000 0.000 0.215 272 A C 2.164 179.749 177.584 0.002 0.000 1.186 272 A CA 1.329 53.390 52.037 0.040 0.000 0.616 272 A CB -0.769 18.172 19.000 -0.098 0.000 0.823 272 A HN 0.394 nan 8.150 nan 0.000 0.442 273 H N 0.351 119.478 119.070 0.095 0.000 2.353 273 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 273 H C 1.927 177.276 175.328 0.034 0.000 1.090 273 H CA 1.705 57.800 56.048 0.079 0.000 1.327 273 H CB -0.250 29.544 29.762 0.052 0.000 1.383 273 H HN 0.438 nan 8.280 nan 0.000 0.508 274 N N 0.660 119.430 118.700 0.117 0.000 2.166 274 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 274 N C 1.990 177.476 175.510 -0.040 0.000 1.019 274 N CA 1.249 54.323 53.050 0.040 0.000 0.856 274 N CB -0.306 38.195 38.487 0.024 0.000 0.993 274 N HN 0.342 nan 8.380 nan 0.000 0.426 275 A N -0.688 122.025 122.820 -0.178 0.000 1.975 275 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 275 A C 1.583 178.913 177.584 -0.424 0.000 1.170 275 A CA 0.592 52.381 52.037 -0.414 0.000 0.656 275 A CB -0.335 18.227 19.000 -0.731 0.000 0.821 275 A HN 0.254 nan 8.150 nan 0.000 0.449 276 F N -0.781 119.241 119.950 0.120 0.000 2.694 276 F HA 0.093 4.620 4.527 -0.000 0.000 0.292 276 F C 1.697 177.631 175.800 0.222 0.000 1.121 276 F CA -0.102 58.025 58.000 0.212 0.000 1.352 276 F CB 0.119 39.151 39.000 0.053 0.000 1.107 276 F HN 0.040 nan 8.300 nan 0.000 0.597 277 D N 0.684 121.263 120.400 0.299 0.000 2.108 277 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 277 D C 2.212 178.599 176.300 0.145 0.000 0.995 277 D CA 2.213 56.350 54.000 0.227 0.000 0.834 277 D CB -0.855 40.062 40.800 0.195 0.000 0.967 277 D HN 0.069 nan 8.370 nan 0.000 0.446 278 T N 0.201 114.806 114.554 0.086 0.000 2.720 278 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 278 T C 1.999 176.682 174.700 -0.029 0.000 1.037 278 T CA 1.961 64.075 62.100 0.023 0.000 1.144 278 T CB -0.527 68.341 68.868 0.001 0.000 0.864 278 T HN 0.183 nan 8.240 nan 0.000 0.444 279 T N 1.103 115.623 114.554 -0.057 0.000 2.770 279 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 279 T C 1.504 175.924 174.700 -0.466 0.000 1.039 279 T CA 1.079 62.997 62.100 -0.303 0.000 1.142 279 T CB -0.330 68.273 68.868 -0.442 0.000 0.868 279 T HN 0.369 nan 8.240 nan 0.000 0.435 280 F N 0.232 120.226 119.950 0.073 0.000 2.500 280 F HA 0.291 4.818 4.527 -0.000 0.000 0.285 280 F C 1.155 176.979 175.800 0.039 0.000 1.088 280 F CA -0.305 57.725 58.000 0.050 0.000 1.432 280 F CB -0.073 38.958 39.000 0.050 0.000 1.131 280 F HN -0.162 nan 8.300 nan 0.000 0.582 281 Q N 1.184 121.118 119.800 0.222 0.000 2.468 281 Q HA -0.147 4.192 4.340 -0.000 0.000 0.289 281 Q C -0.575 175.501 176.000 0.127 0.000 1.299 281 Q CA 0.768 56.656 55.803 0.142 0.000 0.838 281 Q CB -2.062 26.725 28.738 0.082 0.000 1.195 281 Q HN 0.371 nan 8.270 nan 0.000 0.456 282 V N -3.662 116.332 119.914 0.133 0.000 3.019 282 V HA 0.838 4.958 4.120 -0.000 0.000 0.317 282 V C -2.232 173.872 176.094 0.016 0.000 1.094 282 V CA -2.350 59.983 62.300 0.055 0.000 1.000 282 V CB 1.621 33.447 31.823 0.005 0.000 1.060 282 V HN -0.068 nan 8.190 nan 0.000 0.443 283 P HA 0.511 nan 4.420 nan 0.000 0.272 283 P C -0.866 176.361 177.300 -0.121 0.000 1.223 283 P CA 0.000 63.082 63.100 -0.030 0.000 0.784 283 P CB 0.430 32.105 31.700 -0.043 0.000 0.923 284 I N 1.081 121.593 120.570 -0.096 0.000 2.509 284 I HA 0.638 4.808 4.170 -0.000 0.000 0.293 284 I C 0.598 176.656 176.117 -0.100 0.000 1.020 284 I CA -0.328 60.857 61.300 -0.191 0.000 1.088 284 I CB 2.275 40.103 38.000 -0.285 0.000 1.267 284 I HN 0.390 nan 8.210 nan 0.000 0.430 285 G N 3.457 112.202 108.800 -0.091 0.000 2.680 285 G HA2 0.884 4.844 3.960 -0.000 0.000 0.290 285 G HA3 0.884 4.844 3.960 -0.000 0.000 0.290 285 G C -1.817 173.261 174.900 0.297 0.000 1.355 285 G CA -0.651 44.530 45.100 0.135 0.000 0.903 285 G HN 0.795 nan 8.290 nan 0.000 0.474 286 A N -0.007 123.035 122.820 0.370 0.000 2.556 286 A HA 0.855 5.175 4.320 -0.000 0.000 0.294 286 A C -0.694 177.086 177.584 0.327 0.000 1.091 286 A CA -0.784 51.433 52.037 0.300 0.000 0.704 286 A CB 1.709 20.827 19.000 0.198 0.000 1.300 286 A HN 0.585 nan 8.150 nan 0.000 0.406 287 K N 0.534 121.031 120.400 0.162 0.000 2.156 287 K HA 0.720 5.040 4.320 -0.000 0.000 0.254 287 K C -1.253 175.436 176.600 0.149 0.000 0.950 287 K CA -0.276 56.059 56.287 0.081 0.000 0.849 287 K CB 2.037 34.487 32.500 -0.083 0.000 1.100 287 K HN 0.554 nan 8.250 nan 0.000 0.434 288 I N 1.956 122.571 120.570 0.076 0.000 2.433 288 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 288 I C -0.107 176.002 176.117 -0.014 0.000 1.001 288 I CA -0.848 60.506 61.300 0.090 0.000 1.119 288 I CB 1.930 39.929 38.000 -0.002 0.000 1.289 288 I HN 0.703 nan 8.210 nan 0.000 0.438 289 A N 4.080 127.000 122.820 0.167 0.000 2.351 289 A HA 0.593 4.913 4.320 -0.000 0.000 0.257 289 A C 0.568 178.138 177.584 -0.023 0.000 1.087 289 A CA -0.272 51.826 52.037 0.102 0.000 0.798 289 A CB 0.396 19.591 19.000 0.325 0.000 1.033 289 A HN 0.892 nan 8.150 nan 0.000 0.488 290 G N 0.627 109.325 108.800 -0.169 0.000 3.058 290 G HA2 0.462 4.422 3.960 -0.000 0.000 0.316 290 G HA3 0.462 4.422 3.960 -0.000 0.000 0.316 290 G C -0.380 174.624 174.900 0.173 0.000 0.951 290 G CA -0.212 44.852 45.100 -0.059 0.000 1.535 290 G HN 0.635 nan 8.290 nan 0.000 0.500 291 V N 3.572 123.534 119.914 0.080 0.000 2.223 291 V HA 0.066 4.186 4.120 -0.000 0.000 0.249 291 V C 1.230 177.140 176.094 -0.307 0.000 1.233 291 V CA -0.240 61.757 62.300 -0.506 0.000 1.131 291 V CB -1.128 30.465 31.823 -0.384 0.000 1.298 291 V HN 0.926 nan 8.190 nan 0.000 0.498 292 H N 0.879 119.953 119.070 0.006 0.000 2.535 292 H HA 0.082 4.638 4.556 -0.000 0.000 0.273 292 H C 0.668 176.213 175.328 0.362 0.000 0.983 292 H CA -0.452 55.746 56.048 0.249 0.000 1.238 292 H CB -0.178 29.755 29.762 0.284 0.000 1.412 292 H HN 0.650 nan 8.280 nan 0.000 0.562 293 W N 0.524 121.823 121.300 -0.003 0.000 2.237 293 W HA 0.395 5.055 4.660 -0.000 0.000 0.335 293 W C 0.039 176.622 176.519 0.107 0.000 1.230 293 W CA -1.130 56.269 57.345 0.089 0.000 1.253 293 W CB 0.894 30.313 29.460 -0.068 0.000 1.129 293 W HN -0.041 nan 8.180 nan 0.000 0.590 294 Q N 0.152 120.133 119.800 0.301 0.000 2.452 294 Q HA -0.357 3.983 4.340 -0.000 0.000 0.248 294 Q C 0.591 176.619 176.000 0.047 0.000 0.874 294 Q CA 1.718 57.608 55.803 0.145 0.000 1.208 294 Q CB -2.792 25.975 28.738 0.048 0.000 1.569 294 Q HN 0.933 nan 8.270 nan 0.000 0.579 295 Y N 2.273 122.588 120.300 0.025 0.000 2.089 295 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 295 Y C 1.673 177.407 175.900 -0.277 0.000 1.139 295 Y CA 2.316 60.381 58.100 -0.058 0.000 1.123 295 Y CB 0.100 38.626 38.460 0.110 0.000 0.980 295 Y HN 0.439 nan 8.280 nan 0.000 0.493 296 N N 0.452 119.269 118.700 0.196 0.000 2.453 296 N HA -0.022 4.718 4.740 -0.000 0.000 0.270 296 N C -1.001 174.384 175.510 -0.209 0.000 1.195 296 N CA -0.091 52.981 53.050 0.037 0.000 0.902 296 N CB -0.888 37.761 38.487 0.269 0.000 1.186 296 N HN 0.264 nan 8.380 nan 0.000 0.510 297 N N 2.597 121.017 118.700 -0.467 0.000 2.452 297 N HA 0.066 4.806 4.740 -0.000 0.000 0.266 297 N C -1.298 173.930 175.510 -0.470 0.000 1.175 297 N CA -1.209 51.297 53.050 -0.906 0.000 0.945 297 N CB 1.439 39.564 38.487 -0.604 0.000 1.063 297 N HN 0.112 nan 8.380 nan 0.000 0.472 298 P HA -0.117 nan 4.420 nan 0.000 0.218 298 P C 0.971 178.208 177.300 -0.105 0.000 1.149 298 P CA 1.544 64.548 63.100 -0.159 0.000 0.817 298 P CB 0.161 31.815 31.700 -0.078 0.000 0.785 299 T N -1.514 112.972 114.554 -0.113 0.000 2.983 299 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 299 T C 1.431 176.109 174.700 -0.037 0.000 1.037 299 T CA 0.240 62.312 62.100 -0.046 0.000 1.142 299 T CB -0.805 68.052 68.868 -0.018 0.000 0.876 299 T HN 0.222 nan 8.240 nan 0.000 0.455 300 I N 0.601 121.117 120.570 -0.090 0.000 2.692 300 I HA 0.474 4.644 4.170 -0.000 0.000 0.285 300 I C -2.950 173.066 176.117 -0.168 0.000 1.191 300 I CA -2.984 58.266 61.300 -0.083 0.000 1.128 300 I CB 1.053 39.028 38.000 -0.042 0.000 1.585 300 I HN -0.157 nan 8.210 nan 0.000 0.558 301 P HA -0.066 nan 4.420 nan 0.000 0.263 301 P C -0.138 176.993 177.300 -0.282 0.000 1.195 301 P CA 0.816 63.727 63.100 -0.315 0.000 0.762 301 P CB 0.105 31.672 31.700 -0.222 0.000 0.799 302 H N 1.448 120.378 119.070 -0.234 0.000 2.791 302 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 302 H C 1.532 176.752 175.328 -0.180 0.000 1.198 302 H CA 0.929 56.843 56.048 -0.223 0.000 1.145 302 H CB -2.212 27.397 29.762 -0.256 0.000 1.385 302 H HN 0.725 nan 8.280 nan 0.000 0.409 303 G N -0.316 108.424 108.800 -0.101 0.000 2.535 303 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 303 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 303 G C 1.489 176.323 174.900 -0.110 0.000 1.122 303 G CA 0.901 45.950 45.100 -0.085 0.000 0.769 303 G HN 0.609 nan 8.290 nan 0.000 0.549 304 A N -0.017 122.702 122.820 -0.168 0.000 2.055 304 A HA 0.360 4.680 4.320 -0.000 0.000 0.205 304 A C 1.945 179.374 177.584 -0.258 0.000 1.235 304 A CA 0.899 52.765 52.037 -0.284 0.000 0.822 304 A CB 0.204 18.770 19.000 -0.723 0.000 0.903 304 A HN 0.319 nan 8.150 nan 0.000 0.473 305 E N 0.642 120.748 120.200 -0.157 0.000 2.028 305 E HA -0.137 4.212 4.350 -0.000 0.000 0.190 305 E C 1.822 178.398 176.600 -0.040 0.000 0.984 305 E CA 1.284 57.667 56.400 -0.030 0.000 0.800 305 E CB -0.119 29.643 29.700 0.104 0.000 0.758 305 E HN 0.498 nan 8.360 nan 0.000 0.448 306 K N 0.174 120.555 120.400 -0.031 0.000 2.032 306 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 306 K C -0.776 175.836 176.600 0.020 0.000 1.048 306 K CA 1.507 57.822 56.287 0.048 0.000 0.927 306 K CB -0.895 31.678 32.500 0.122 0.000 0.712 306 K HN 0.089 nan 8.250 nan 0.000 0.441 307 P HA -0.102 nan 4.420 nan 0.000 0.223 307 P C 0.671 177.948 177.300 -0.038 0.000 1.151 307 P CA 1.203 63.969 63.100 -0.557 0.000 0.787 307 P CB 0.093 31.384 31.700 -0.681 0.000 0.788 308 A N -0.957 121.824 122.820 -0.065 0.000 2.167 308 A HA 0.349 4.669 4.320 -0.000 0.000 0.214 308 A C 1.788 179.261 177.584 -0.185 0.000 1.151 308 A CA 1.251 53.212 52.037 -0.128 0.000 0.735 308 A CB -1.160 17.678 19.000 -0.269 0.000 0.802 308 A HN 0.265 nan 8.150 nan 0.000 0.467 309 G N -2.820 105.976 108.800 -0.007 0.000 2.184 309 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 309 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 309 G C -0.200 174.731 174.900 0.053 0.000 0.995 309 G CA 0.045 45.170 45.100 0.040 0.000 0.651 309 G HN 0.341 nan 8.290 nan 0.000 0.511 310 Y N 1.969 122.268 120.300 -0.003 0.000 2.691 310 Y HA 0.446 4.996 4.550 -0.000 0.000 0.338 310 Y C 1.152 176.848 175.900 -0.340 0.000 1.148 310 Y CA -1.227 56.725 58.100 -0.246 0.000 1.430 310 Y CB 0.035 38.324 38.460 -0.284 0.000 1.303 310 Y HN 0.324 nan 8.280 nan 0.000 0.499 311 N N 0.883 119.530 118.700 -0.087 0.000 2.510 311 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 311 N C -0.692 174.715 175.510 -0.171 0.000 1.051 311 N CA 0.432 53.422 53.050 -0.101 0.000 0.877 311 N CB 0.635 39.148 38.487 0.043 0.000 1.183 311 N HN 0.401 nan 8.380 nan 0.000 0.443 312 D N -0.203 120.117 120.400 -0.134 0.000 2.346 312 D HA 0.119 4.759 4.640 -0.000 0.000 0.255 312 D C 0.107 176.393 176.300 -0.024 0.000 1.276 312 D CA -0.550 53.420 54.000 -0.049 0.000 0.941 312 D CB 0.131 40.976 40.800 0.074 0.000 1.199 312 D HN 0.081 nan 8.370 nan 0.000 0.537 313 Y N 1.300 121.618 120.300 0.029 0.000 2.207 313 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 313 Y C 2.608 178.514 175.900 0.010 0.000 1.156 313 Y CA 1.302 59.393 58.100 -0.016 0.000 1.182 313 Y CB 0.104 38.519 38.460 -0.075 0.000 0.979 313 Y HN 0.328 nan 8.280 nan 0.000 0.521 314 S N -0.832 114.980 115.700 0.187 0.000 2.348 314 S HA -0.275 4.195 4.470 -0.000 0.000 0.221 314 S C 1.961 176.670 174.600 0.181 0.000 1.033 314 S CA 1.629 59.916 58.200 0.146 0.000 1.010 314 S CB -0.469 62.805 63.200 0.123 0.000 0.891 314 S HN 0.575 nan 8.310 nan 0.000 0.442 315 H N 0.681 119.796 119.070 0.075 0.000 2.387 315 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 315 H C 1.928 177.316 175.328 0.100 0.000 1.090 315 H CA 1.757 57.852 56.048 0.078 0.000 1.332 315 H CB -0.634 29.169 29.762 0.067 0.000 1.386 315 H HN 0.367 nan 8.280 nan 0.000 0.516 316 L N -0.059 121.227 121.223 0.106 0.000 2.017 316 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 316 L C 2.117 179.095 176.870 0.180 0.000 1.073 316 L CA 1.471 56.373 54.840 0.103 0.000 0.745 316 L CB -0.590 41.553 42.059 0.140 0.000 0.894 316 L HN 0.329 nan 8.230 nan 0.000 0.432 317 L N -0.706 120.593 121.223 0.127 0.000 2.201 317 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 317 L C 1.997 178.959 176.870 0.153 0.000 1.105 317 L CA 0.761 55.658 54.840 0.094 0.000 0.775 317 L CB -0.766 41.289 42.059 -0.007 0.000 0.913 317 L HN 0.291 nan 8.230 nan 0.000 0.440 318 D N 0.334 120.801 120.400 0.113 0.000 2.178 318 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 318 D C 2.234 178.585 176.300 0.085 0.000 0.974 318 D CA 1.337 55.392 54.000 0.092 0.000 0.841 318 D CB 0.102 40.951 40.800 0.082 0.000 0.953 318 D HN 0.303 nan 8.370 nan 0.000 0.478 319 A N -0.011 122.855 122.820 0.077 0.000 1.930 319 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 319 A C 1.968 179.592 177.584 0.066 0.000 1.175 319 A CA 0.805 52.862 52.037 0.034 0.000 0.627 319 A CB -0.829 18.162 19.000 -0.015 0.000 0.815 319 A HN 0.124 nan 8.150 nan 0.000 0.443 320 F N 0.073 120.027 119.950 0.007 0.000 2.186 320 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 320 F C 2.278 178.098 175.800 0.033 0.000 1.090 320 F CA 1.843 59.859 58.000 0.027 0.000 1.307 320 F CB -0.137 38.882 39.000 0.032 0.000 1.019 320 F HN 0.134 nan 8.300 nan 0.000 0.489 321 K N 0.840 121.370 120.400 0.216 0.000 2.002 321 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 321 K C 2.280 178.930 176.600 0.082 0.000 1.048 321 K CA 1.970 58.333 56.287 0.128 0.000 0.930 321 K CB -0.763 31.794 32.500 0.096 0.000 0.714 321 K HN 0.213 nan 8.250 nan 0.000 0.438 322 S N -0.373 115.365 115.700 0.063 0.000 2.423 322 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 322 S C 2.057 176.672 174.600 0.024 0.000 1.014 322 S CA 0.920 59.140 58.200 0.034 0.000 0.965 322 S CB -0.395 62.821 63.200 0.026 0.000 0.785 322 S HN 0.324 nan 8.310 nan 0.000 0.495 323 A N 1.266 124.101 122.820 0.026 0.000 2.208 323 A HA 0.289 4.609 4.320 -0.000 0.000 0.209 323 A C 0.857 178.511 177.584 0.117 0.000 1.161 323 A CA 0.247 52.303 52.037 0.033 0.000 0.782 323 A CB -0.586 18.383 19.000 -0.052 0.000 0.816 323 A HN 0.546 nan 8.150 nan 0.000 0.477 324 K N -1.186 119.277 120.400 0.105 0.000 3.239 324 K HA -0.139 4.181 4.320 -0.000 0.000 0.270 324 K C -1.077 175.690 176.600 0.278 0.000 1.049 324 K CA 0.564 56.939 56.287 0.147 0.000 0.769 324 K CB -1.995 30.493 32.500 -0.019 0.000 1.305 324 K HN 0.500 nan 8.250 nan 0.000 0.469 325 L N 0.749 122.091 121.223 0.200 0.000 2.365 325 L HA 0.393 4.732 4.340 -0.000 0.000 0.273 325 L C 0.213 177.248 176.870 0.275 0.000 1.000 325 L CA -1.181 53.773 54.840 0.190 0.000 0.819 325 L CB 1.623 43.725 42.059 0.072 0.000 1.284 325 L HN 0.013 nan 8.230 nan 0.000 0.418 326 D N 1.343 121.867 120.400 0.206 0.000 2.313 326 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 326 D C -0.469 175.982 176.300 0.251 0.000 1.094 326 D CA -0.056 54.049 54.000 0.174 0.000 0.925 326 D CB 2.489 43.347 40.800 0.098 0.000 1.188 326 D HN 0.081 nan 8.370 nan 0.000 0.430 327 V N 0.991 120.976 119.914 0.118 0.000 2.513 327 V HA 0.463 4.583 4.120 -0.000 0.000 0.299 327 V C -0.615 175.525 176.094 0.077 0.000 1.035 327 V CA -0.185 62.124 62.300 0.015 0.000 0.889 327 V CB 1.888 33.477 31.823 -0.390 0.000 0.988 327 V HN 0.528 nan 8.190 nan 0.000 0.440 328 T N 7.632 122.266 114.554 0.133 0.000 2.770 328 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 328 T C -0.959 173.827 174.700 0.143 0.000 0.988 328 T CA 0.029 62.230 62.100 0.168 0.000 0.957 328 T CB 0.773 69.726 68.868 0.143 0.000 0.930 328 T HN 0.522 nan 8.240 nan 0.000 0.443 329 F N 3.827 123.822 119.950 0.075 0.000 2.420 329 F HA 0.455 4.981 4.527 -0.000 0.000 0.342 329 F C 0.811 176.687 175.800 0.127 0.000 1.113 329 F CA -0.900 57.140 58.000 0.067 0.000 1.059 329 F CB 1.276 40.311 39.000 0.059 0.000 1.128 329 F HN 0.490 nan 8.300 nan 0.000 0.475 330 T N 1.821 116.054 114.554 -0.536 0.000 3.355 330 T HA 0.374 4.724 4.350 -0.000 0.000 0.376 330 T C -0.197 174.359 174.700 -0.239 0.000 1.683 330 T CA -0.448 61.495 62.100 -0.261 0.000 1.269 330 T CB -0.081 68.680 68.868 -0.178 0.000 1.158 330 T HN 0.728 nan 8.240 nan 0.000 0.703 331 C N 3.185 122.463 119.300 -0.036 0.000 3.799 331 C HA 0.172 4.632 4.460 -0.000 0.000 0.387 331 C C 1.178 176.247 174.990 0.131 0.000 2.703 331 C CA -0.342 58.711 59.018 0.059 0.000 1.465 331 C CB -1.562 26.218 27.740 0.067 0.000 2.293 331 C HN 0.833 nan 8.230 nan 0.000 0.469 332 L N 1.904 123.216 121.223 0.148 0.000 2.201 332 L HA -0.020 4.319 4.340 -0.000 0.000 0.212 332 L C 2.670 179.519 176.870 -0.035 0.000 1.105 332 L CA 2.104 56.968 54.840 0.040 0.000 0.775 332 L CB -0.184 41.857 42.059 -0.029 0.000 0.913 332 L HN 0.610 nan 8.230 nan 0.000 0.440 333 E N -0.701 119.501 120.200 0.004 0.000 2.502 333 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 333 E C 0.524 177.091 176.600 -0.055 0.000 1.062 333 E CA 0.178 56.559 56.400 -0.031 0.000 0.867 333 E CB -0.050 29.654 29.700 0.008 0.000 0.888 333 E HN 0.366 nan 8.360 nan 0.000 0.510 334 M N 0.945 120.505 119.600 -0.066 0.000 2.573 334 M HA 0.298 4.778 4.480 -0.000 0.000 0.309 334 M C 0.122 176.371 176.300 -0.085 0.000 1.202 334 M CA -0.614 54.628 55.300 -0.097 0.000 0.975 334 M CB 1.966 34.460 32.600 -0.176 0.000 1.600 334 M HN -0.092 nan 8.290 nan 0.000 0.479 335 T N -2.795 111.713 114.554 -0.078 0.000 2.932 335 T HA 0.456 4.806 4.350 -0.000 0.000 0.289 335 T C -0.674 173.995 174.700 -0.052 0.000 1.039 335 T CA -1.157 60.911 62.100 -0.054 0.000 1.024 335 T CB 1.255 70.103 68.868 -0.034 0.000 1.090 335 T HN 0.412 nan 8.240 nan 0.000 0.496 336 D N 1.126 121.502 120.400 -0.039 0.000 2.372 336 D HA 0.325 4.964 4.640 -0.000 0.000 0.243 336 D C 0.679 176.977 176.300 -0.003 0.000 1.121 336 D CA -0.438 53.545 54.000 -0.030 0.000 0.898 336 D CB 1.165 41.945 40.800 -0.033 0.000 1.202 336 D HN 0.445 nan 8.370 nan 0.000 0.428 337 K N 0.173 120.584 120.400 0.019 0.000 2.524 337 K HA 0.199 4.519 4.320 -0.000 0.000 0.210 337 K C 1.321 177.942 176.600 0.034 0.000 1.340 337 K CA 0.526 56.828 56.287 0.025 0.000 0.880 337 K CB -0.510 32.011 32.500 0.035 0.000 1.616 337 K HN 0.583 nan 8.250 nan 0.000 0.457 338 G N 2.748 111.588 108.800 0.067 0.000 2.168 338 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 338 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 338 G C 0.110 175.044 174.900 0.057 0.000 0.997 338 G CA 0.960 46.132 45.100 0.121 0.000 0.708 338 G HN 0.490 nan 8.290 nan 0.000 0.520 339 S N -1.134 114.505 115.700 -0.101 0.000 2.621 339 S HA 0.675 5.144 4.470 -0.000 0.000 0.302 339 S C -0.104 174.134 174.600 -0.605 0.000 1.093 339 S CA -0.858 57.207 58.200 -0.225 0.000 1.017 339 S CB 2.135 65.284 63.200 -0.084 0.000 1.077 339 S HN 1.137 nan 8.310 nan 0.000 0.517 340 Y N 3.346 123.174 120.300 -0.787 0.000 2.683 340 Y HA 0.263 4.812 4.550 -0.000 0.000 0.340 340 Y C -1.264 174.425 175.900 -0.352 0.000 1.245 340 Y CA -0.821 56.823 58.100 -0.761 0.000 1.485 340 Y CB 0.674 38.980 38.460 -0.256 0.000 1.328 340 Y HN 0.583 nan 8.280 nan 0.000 0.603 341 P HA 0.003 nan 4.420 nan 0.000 0.228 341 P C 0.376 177.383 177.300 -0.489 0.000 1.166 341 P CA 1.007 63.397 63.100 -1.183 0.000 0.812 341 P CB 0.473 31.491 31.700 -1.137 0.000 0.857 342 E N -0.199 119.779 120.200 -0.371 0.000 2.077 342 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 342 E C 0.046 176.709 176.600 0.106 0.000 0.989 342 E CA 0.640 56.942 56.400 -0.163 0.000 0.800 342 E CB -1.222 28.406 29.700 -0.121 0.000 0.746 342 E HN 0.234 nan 8.360 nan 0.000 0.452 343 Y N 0.227 120.560 120.300 0.055 0.000 3.168 343 Y HA -0.258 4.292 4.550 -0.000 0.000 0.207 343 Y C 0.064 176.081 175.900 0.196 0.000 1.280 343 Y CA 0.396 58.566 58.100 0.117 0.000 1.235 343 Y CB -2.055 36.465 38.460 0.099 0.000 1.370 343 Y HN -0.058 nan 8.280 nan 0.000 0.537 344 S N 1.472 117.345 115.700 0.289 0.000 2.474 344 S HA 0.537 5.006 4.470 -0.000 0.000 0.276 344 S C 0.377 175.096 174.600 0.198 0.000 1.227 344 S CA -0.615 57.811 58.200 0.377 0.000 1.050 344 S CB 0.206 63.678 63.200 0.454 0.000 0.939 344 S HN 0.310 nan 8.310 nan 0.000 0.490 345 M N 7.152 126.815 119.600 0.105 0.000 2.944 345 M HA 0.276 4.756 4.480 -0.000 0.000 0.235 345 M C -2.340 173.840 176.300 -0.200 0.000 1.188 345 M CA -2.041 53.150 55.300 -0.182 0.000 0.688 345 M CB 0.327 32.566 32.600 -0.602 0.000 1.406 345 M HN 0.331 nan 8.290 nan 0.000 0.479 346 P HA -0.149 nan 4.420 nan 0.000 0.213 346 P C 1.589 178.849 177.300 -0.066 0.000 1.170 346 P CA 1.493 64.562 63.100 -0.052 0.000 0.898 346 P CB 0.317 31.895 31.700 -0.204 0.000 0.787 347 K N -0.920 119.422 120.400 -0.097 0.000 2.032 347 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 347 K C 1.955 178.468 176.600 -0.145 0.000 1.048 347 K CA 2.054 58.279 56.287 -0.103 0.000 0.927 347 K CB -0.704 31.753 32.500 -0.072 0.000 0.712 347 K HN 0.027 nan 8.250 nan 0.000 0.441 348 T N 1.820 116.274 114.554 -0.167 0.000 2.788 348 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 348 T C 1.643 176.228 174.700 -0.190 0.000 1.044 348 T CA 0.959 62.957 62.100 -0.170 0.000 1.139 348 T CB -0.087 68.665 68.868 -0.194 0.000 0.867 348 T HN 0.187 nan 8.240 nan 0.000 0.454 349 L N 1.072 122.157 121.223 -0.230 0.000 1.994 349 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 349 L C 2.528 179.175 176.870 -0.371 0.000 1.071 349 L CA 1.502 56.243 54.840 -0.166 0.000 0.745 349 L CB -0.475 41.593 42.059 0.014 0.000 0.892 349 L HN 0.151 nan 8.230 nan 0.000 0.431 350 V N -0.141 119.568 119.914 -0.341 0.000 2.324 350 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 350 V C 2.445 178.260 176.094 -0.465 0.000 1.060 350 V CA 1.959 63.966 62.300 -0.487 0.000 1.042 350 V CB -0.760 30.960 31.823 -0.171 0.000 0.650 350 V HN 0.561 nan 8.190 nan 0.000 0.450 351 Q N 0.089 119.642 119.800 -0.412 0.000 2.079 351 Q HA -0.200 4.139 4.340 -0.000 0.000 0.200 351 Q C 2.140 177.980 176.000 -0.266 0.000 0.974 351 Q CA 1.884 57.410 55.803 -0.461 0.000 0.840 351 Q CB -0.331 28.219 28.738 -0.314 0.000 0.898 351 Q HN 0.776 nan 8.270 nan 0.000 0.430 352 N N 0.380 118.945 118.700 -0.225 0.000 2.084 352 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 352 N C 1.736 177.099 175.510 -0.245 0.000 1.030 352 N CA 0.894 53.847 53.050 -0.162 0.000 0.849 352 N CB 0.011 38.431 38.487 -0.110 0.000 1.012 352 N HN 0.119 nan 8.380 nan 0.000 0.423 353 I N 1.566 121.872 120.570 -0.440 0.000 2.226 353 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 353 I C 2.559 178.466 176.117 -0.349 0.000 1.100 353 I CA 0.862 61.862 61.300 -0.499 0.000 1.374 353 I CB -1.692 35.794 38.000 -0.856 0.000 1.057 353 I HN 0.101 nan 8.210 nan 0.000 0.413 354 A N 0.616 123.239 122.820 -0.328 0.000 1.908 354 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 354 A C 2.463 180.001 177.584 -0.076 0.000 1.181 354 A CA 2.560 54.469 52.037 -0.213 0.000 0.627 354 A CB -1.148 17.797 19.000 -0.093 0.000 0.818 354 A HN 0.428 nan 8.150 nan 0.000 0.445 355 T N 0.396 114.937 114.554 -0.022 0.000 2.708 355 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 355 T C 1.831 176.529 174.700 -0.004 0.000 1.037 355 T CA 1.492 63.617 62.100 0.043 0.000 1.146 355 T CB -0.389 68.521 68.868 0.070 0.000 0.865 355 T HN 0.356 nan 8.240 nan 0.000 0.435 356 L N 0.654 121.850 121.223 -0.046 0.000 2.046 356 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 356 L C 3.023 179.865 176.870 -0.046 0.000 1.077 356 L CA 1.217 56.036 54.840 -0.035 0.000 0.747 356 L CB -0.653 41.380 42.059 -0.045 0.000 0.896 356 L HN 0.249 nan 8.230 nan 0.000 0.432 357 A N 0.245 123.007 122.820 -0.097 0.000 1.858 357 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 357 A C 2.073 179.621 177.584 -0.061 0.000 1.190 357 A CA 1.952 53.926 52.037 -0.104 0.000 0.617 357 A CB -0.616 18.275 19.000 -0.182 0.000 0.827 357 A HN 0.434 nan 8.150 nan 0.000 0.443 358 N N 0.389 119.058 118.700 -0.051 0.000 2.120 358 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 358 N C 1.712 177.225 175.510 0.005 0.000 1.024 358 N CA 1.757 54.798 53.050 -0.016 0.000 0.852 358 N CB -0.514 37.980 38.487 0.012 0.000 1.003 358 N HN 0.865 nan 8.380 nan 0.000 0.424 359 E N 0.809 121.016 120.200 0.012 0.000 2.268 359 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 359 E C 1.087 177.700 176.600 0.021 0.000 0.995 359 E CA 0.975 57.388 56.400 0.022 0.000 0.836 359 E CB -0.098 29.620 29.700 0.029 0.000 0.763 359 E HN 0.235 nan 8.360 nan 0.000 0.491 360 K N 0.046 120.454 120.400 0.014 0.000 2.404 360 K HA 0.126 4.445 4.320 -0.000 0.000 0.194 360 K C 0.805 177.418 176.600 0.021 0.000 1.023 360 K CA 0.390 56.691 56.287 0.022 0.000 1.094 360 K CB 0.589 33.103 32.500 0.024 0.000 0.841 360 K HN 0.311 nan 8.250 nan 0.000 0.523 361 G N 2.287 111.095 108.800 0.013 0.000 2.198 361 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 361 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 361 G C -0.001 174.908 174.900 0.015 0.000 1.025 361 G CA -0.050 45.059 45.100 0.014 0.000 0.769 361 G HN 0.254 nan 8.290 nan 0.000 0.507 362 I N 0.659 121.231 120.570 0.003 0.000 2.342 362 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 362 I C 1.063 177.171 176.117 -0.016 0.000 1.010 362 I CA -1.078 60.227 61.300 0.008 0.000 1.308 362 I CB 1.580 39.578 38.000 -0.003 0.000 1.400 362 I HN -0.119 nan 8.210 nan 0.000 0.488 363 V N 7.189 127.108 119.914 0.009 0.000 2.540 363 V HA -0.029 4.090 4.120 -0.000 0.000 0.297 363 V C 0.067 176.144 176.094 -0.028 0.000 1.024 363 V CA 0.075 62.376 62.300 0.002 0.000 1.105 363 V CB 0.804 32.647 31.823 0.032 0.000 0.938 363 V HN 0.374 nan 8.190 nan 0.000 0.482 364 L N 6.260 127.430 121.223 -0.088 0.000 2.322 364 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 364 L C -0.334 176.478 176.870 -0.097 0.000 1.014 364 L CA 0.181 54.901 54.840 -0.199 0.000 0.815 364 L CB 1.671 43.438 42.059 -0.488 0.000 1.247 364 L HN 0.746 nan 8.230 nan 0.000 0.421 365 N N 2.200 120.938 118.700 0.063 0.000 2.405 365 N HA 0.908 5.648 4.740 -0.000 0.000 0.285 365 N C -0.887 174.926 175.510 0.504 0.000 1.262 365 N CA -0.575 52.674 53.050 0.331 0.000 0.773 365 N CB 2.124 40.809 38.487 0.331 0.000 1.490 365 N HN 0.759 nan 8.380 nan 0.000 0.486 366 G N -0.859 108.319 108.800 0.630 0.000 2.695 366 G HA2 0.704 4.664 3.960 -0.000 0.000 0.290 366 G HA3 0.704 4.664 3.960 -0.000 0.000 0.290 366 G C -1.827 173.281 174.900 0.347 0.000 1.410 366 G CA -0.661 44.781 45.100 0.571 0.000 0.844 366 G HN 0.674 nan 8.290 nan 0.000 0.478 367 E N -0.554 119.801 120.200 0.259 0.000 2.407 367 E HA 0.301 4.651 4.350 -0.000 0.000 0.279 367 E C -1.132 175.598 176.600 0.217 0.000 1.012 367 E CA -1.151 55.277 56.400 0.047 0.000 0.800 367 E CB 1.362 31.005 29.700 -0.095 0.000 1.276 367 E HN 0.534 nan 8.360 nan 0.000 0.452 368 N N 0.597 119.449 118.700 0.252 0.000 2.525 368 N HA 0.151 4.891 4.740 -0.000 0.000 0.271 368 N C 0.364 175.933 175.510 0.098 0.000 1.194 368 N CA 0.280 53.465 53.050 0.226 0.000 0.964 368 N CB 1.566 40.223 38.487 0.284 0.000 1.126 368 N HN 0.623 nan 8.380 nan 0.000 0.452 369 A N 2.360 125.221 122.820 0.068 0.000 1.898 369 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 369 A C 1.012 178.616 177.584 0.033 0.000 1.183 369 A CA 0.634 52.696 52.037 0.042 0.000 0.622 369 A CB -0.137 18.891 19.000 0.047 0.000 0.824 369 A HN 0.662 nan 8.150 nan 0.000 0.444 370 L N -1.089 120.150 121.223 0.026 0.000 2.301 370 L HA 0.380 4.720 4.340 -0.000 0.000 0.264 370 L C -0.215 176.674 176.870 0.031 0.000 1.016 370 L CA -0.923 53.926 54.840 0.014 0.000 0.821 370 L CB 2.014 44.062 42.059 -0.019 0.000 1.346 370 L HN -0.049 nan 8.230 nan 0.000 0.429 371 S N 1.549 117.266 115.700 0.027 0.000 2.525 371 S HA 0.255 4.725 4.470 -0.000 0.000 0.285 371 S C -0.029 174.577 174.600 0.011 0.000 1.283 371 S CA -0.212 58.010 58.200 0.037 0.000 1.072 371 S CB -0.215 63.007 63.200 0.036 0.000 0.867 371 S HN 0.246 nan 8.310 nan 0.000 0.492 372 I N 3.104 123.681 120.570 0.012 0.000 2.396 372 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 372 I C 1.405 177.448 176.117 -0.123 0.000 1.056 372 I CA -0.126 61.113 61.300 -0.102 0.000 1.365 372 I CB 0.888 38.756 38.000 -0.219 0.000 1.407 372 I HN 0.834 nan 8.210 nan 0.000 0.509 373 G N 5.210 113.939 108.800 -0.119 0.000 3.020 373 G HA2 0.058 4.018 3.960 -0.000 0.000 0.217 373 G HA3 0.058 4.018 3.960 -0.000 0.000 0.217 373 G C 0.144 174.988 174.900 -0.094 0.000 1.144 373 G CA -0.051 45.006 45.100 -0.071 0.000 0.760 373 G HN 0.740 nan 8.290 nan 0.000 0.548 374 N N -2.243 116.342 118.700 -0.191 0.000 2.591 374 N HA 0.201 4.941 4.740 -0.000 0.000 0.263 374 N C 0.470 175.836 175.510 -0.239 0.000 1.308 374 N CA -0.676 52.287 53.050 -0.146 0.000 0.837 374 N CB 1.303 39.748 38.487 -0.071 0.000 1.548 374 N HN -0.128 nan 8.380 nan 0.000 0.493 375 E N -0.125 120.047 120.200 -0.046 0.000 2.130 375 E HA -0.338 4.012 4.350 -0.000 0.000 0.196 375 E C 1.030 177.646 176.600 0.027 0.000 0.998 375 E CA 1.565 58.018 56.400 0.089 0.000 0.806 375 E CB 0.061 29.838 29.700 0.129 0.000 0.738 375 E HN 0.682 nan 8.360 nan 0.000 0.459 376 E N 1.101 121.289 120.200 -0.021 0.000 2.130 376 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 376 E C 1.643 178.214 176.600 -0.048 0.000 0.998 376 E CA 1.986 58.373 56.400 -0.022 0.000 0.806 376 E CB -0.112 29.573 29.700 -0.025 0.000 0.738 376 E HN 0.431 nan 8.360 nan 0.000 0.459 377 E N -1.323 118.808 120.200 -0.114 0.000 2.150 377 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 377 E C 1.840 178.390 176.600 -0.083 0.000 0.985 377 E CA 0.873 57.197 56.400 -0.127 0.000 0.814 377 E CB -0.237 29.355 29.700 -0.180 0.000 0.752 377 E HN 0.361 nan 8.360 nan 0.000 0.466 378 Y N 1.506 121.783 120.300 -0.039 0.000 2.200 378 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 378 Y C 2.059 177.861 175.900 -0.163 0.000 1.137 378 Y CA 0.767 58.810 58.100 -0.095 0.000 1.163 378 Y CB -0.292 38.135 38.460 -0.054 0.000 0.988 378 Y HN -0.089 nan 8.280 nan 0.000 0.518 379 K N -0.083 120.351 120.400 0.055 0.000 2.063 379 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 379 K C 2.165 178.727 176.600 -0.063 0.000 1.048 379 K CA 1.537 57.817 56.287 -0.011 0.000 0.928 379 K CB -0.219 32.286 32.500 0.008 0.000 0.713 379 K HN 0.309 nan 8.250 nan 0.000 0.442 380 R N 0.459 120.919 120.500 -0.067 0.000 2.092 380 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 380 R C 2.340 178.536 176.300 -0.174 0.000 1.119 380 R CA 1.024 57.070 56.100 -0.090 0.000 0.970 380 R CB -0.399 29.858 30.300 -0.071 0.000 0.864 380 R HN 0.010 nan 8.270 nan 0.000 0.440 381 V N 1.232 121.012 119.914 -0.223 0.000 2.343 381 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 381 V C 2.493 178.238 176.094 -0.581 0.000 1.051 381 V CA 1.951 64.001 62.300 -0.416 0.000 1.036 381 V CB -0.679 30.822 31.823 -0.536 0.000 0.654 381 V HN 0.384 nan 8.190 nan 0.000 0.451 382 A N -0.434 122.101 122.820 -0.474 0.000 1.877 382 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 382 A C 2.310 179.647 177.584 -0.411 0.000 1.186 382 A CA 1.997 53.715 52.037 -0.532 0.000 0.620 382 A CB -0.549 18.351 19.000 -0.167 0.000 0.822 382 A HN 0.611 nan 8.150 nan 0.000 0.443 383 E N -1.031 119.025 120.200 -0.239 0.000 2.085 383 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 383 E C 1.943 178.410 176.600 -0.222 0.000 0.994 383 E CA 1.562 57.852 56.400 -0.184 0.000 0.801 383 E CB -0.149 29.505 29.700 -0.076 0.000 0.743 383 E HN 0.470 nan 8.360 nan 0.000 0.453 384 M N 0.208 119.650 119.600 -0.264 0.000 2.123 384 M HA -0.021 4.459 4.480 -0.000 0.000 0.263 384 M C 2.449 178.496 176.300 -0.422 0.000 1.069 384 M CA 1.346 56.500 55.300 -0.244 0.000 1.133 384 M CB -1.251 31.119 32.600 -0.384 0.000 1.356 384 M HN 0.185 nan 8.290 nan 0.000 0.415 385 A N -0.225 122.140 122.820 -0.759 0.000 1.877 385 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 385 A C 1.994 179.314 177.584 -0.439 0.000 1.186 385 A CA 1.505 53.045 52.037 -0.828 0.000 0.620 385 A CB -1.085 17.252 19.000 -1.106 0.000 0.822 385 A HN 0.474 nan 8.150 nan 0.000 0.443 386 F N -0.677 119.118 119.950 -0.259 0.000 2.743 386 F HA 0.068 4.595 4.527 -0.000 0.000 0.297 386 F C 1.870 177.533 175.800 -0.228 0.000 1.131 386 F CA 0.158 58.006 58.000 -0.254 0.000 1.426 386 F CB 0.134 38.933 39.000 -0.336 0.000 1.116 386 F HN 0.204 nan 8.300 nan 0.000 0.583 387 N N -1.256 117.362 118.700 -0.138 0.000 2.220 387 N HA 0.029 4.769 4.740 -0.000 0.000 0.195 387 N C -0.122 175.138 175.510 -0.416 0.000 1.123 387 N CA 0.471 53.282 53.050 -0.400 0.000 0.874 387 N CB 0.397 38.281 38.487 -1.005 0.000 0.995 387 N HN 0.303 nan 8.380 nan 0.000 0.498 388 Y N 0.387 120.722 120.300 0.059 0.000 2.715 388 Y HA 0.235 4.784 4.550 -0.000 0.000 0.255 388 Y C 0.254 176.285 175.900 0.218 0.000 1.139 388 Y CA -0.643 57.566 58.100 0.181 0.000 1.151 388 Y CB 0.014 38.648 38.460 0.289 0.000 1.201 388 Y HN -0.135 nan 8.280 nan 0.000 0.556 389 N N 0.374 119.230 118.700 0.260 0.000 2.735 389 N HA -0.242 4.497 4.740 -0.000 0.000 0.248 389 N C -1.078 174.556 175.510 0.207 0.000 1.083 389 N CA 0.337 53.500 53.050 0.189 0.000 0.703 389 N CB -1.497 37.042 38.487 0.087 0.000 1.005 389 N HN 0.198 nan 8.380 nan 0.000 0.550 390 F N -0.031 119.990 119.950 0.118 0.000 2.504 390 F HA 0.343 4.870 4.527 -0.000 0.000 0.369 390 F C 1.746 177.675 175.800 0.216 0.000 1.082 390 F CA 0.214 58.305 58.000 0.152 0.000 1.216 390 F CB 0.606 39.694 39.000 0.147 0.000 1.108 390 F HN 0.205 nan 8.300 nan 0.000 0.554 391 A N 2.886 125.871 122.820 0.275 0.000 2.169 391 A HA 0.484 4.804 4.320 -0.000 0.000 0.212 391 A C 1.030 178.716 177.584 0.171 0.000 1.153 391 A CA 0.936 53.102 52.037 0.214 0.000 0.756 391 A CB -0.623 18.447 19.000 0.117 0.000 0.813 391 A HN 0.870 nan 8.150 nan 0.000 0.471 392 G N -2.017 106.937 108.800 0.257 0.000 2.632 392 G HA2 0.462 4.421 3.960 -0.000 0.000 0.292 392 G HA3 0.462 4.421 3.960 -0.000 0.000 0.292 392 G C -1.653 173.424 174.900 0.295 0.000 1.465 392 G CA -0.489 44.637 45.100 0.044 0.000 0.824 392 G HN 0.455 nan 8.290 nan 0.000 0.509 393 F N 1.053 120.978 119.950 -0.043 0.000 2.561 393 F HA 0.754 5.281 4.527 -0.000 0.000 0.313 393 F C -0.483 175.433 175.800 0.193 0.000 1.126 393 F CA -0.598 57.490 58.000 0.147 0.000 0.918 393 F CB 2.513 41.612 39.000 0.166 0.000 1.199 393 F HN 0.454 nan 8.300 nan 0.000 0.444 394 T N 7.219 121.378 114.554 -0.660 0.000 2.779 394 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 394 T C -1.068 173.173 174.700 -0.765 0.000 0.987 394 T CA -0.419 61.455 62.100 -0.377 0.000 0.966 394 T CB 1.243 70.101 68.868 -0.018 0.000 0.933 394 T HN 0.602 nan 8.240 nan 0.000 0.442 395 L N 4.485 125.503 121.223 -0.341 0.000 2.276 395 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 395 L C -0.799 176.039 176.870 -0.053 0.000 1.061 395 L CA -0.512 54.264 54.840 -0.107 0.000 0.807 395 L CB 0.635 42.771 42.059 0.129 0.000 1.177 395 L HN 0.643 nan 8.230 nan 0.000 0.429 396 L N 6.531 127.759 121.223 0.008 0.000 2.298 396 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 396 L C -0.567 176.339 176.870 0.059 0.000 1.013 396 L CA -0.333 54.520 54.840 0.021 0.000 0.824 396 L CB 0.638 42.708 42.059 0.018 0.000 1.221 396 L HN 0.844 nan 8.230 nan 0.000 0.418 397 R N 2.623 123.151 120.500 0.047 0.000 2.817 397 R HA 0.179 4.519 4.340 -0.000 0.000 0.268 397 R C 0.254 176.574 176.300 0.034 0.000 1.027 397 R CA -0.546 55.578 56.100 0.040 0.000 0.928 397 R CB 1.095 31.432 30.300 0.062 0.000 1.228 397 R HN 0.576 nan 8.270 nan 0.000 0.469 398 Y N 1.712 121.944 120.300 -0.113 0.000 1.949 398 Y HA -0.501 4.049 4.550 -0.000 0.000 0.232 398 Y C 2.371 178.132 175.900 -0.231 0.000 1.205 398 Y CA 3.109 61.108 58.100 -0.167 0.000 1.037 398 Y CB -0.063 38.347 38.460 -0.084 0.000 0.849 398 Y HN 0.683 nan 8.280 nan 0.000 0.517 399 Q N -0.289 119.548 119.800 0.063 0.000 2.248 399 Q HA -0.228 4.111 4.340 -0.000 0.000 0.208 399 Q C 1.554 177.426 176.000 -0.214 0.000 0.984 399 Q CA 1.909 57.565 55.803 -0.245 0.000 0.875 399 Q CB -0.856 28.006 28.738 0.207 0.000 0.910 399 Q HN 0.600 nan 8.270 nan 0.000 0.433 400 D N 1.277 121.645 120.400 -0.053 0.000 2.123 400 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 400 D C 2.166 178.468 176.300 0.003 0.000 0.992 400 D CA 2.154 56.163 54.000 0.015 0.000 0.833 400 D CB -0.007 40.823 40.800 0.051 0.000 0.954 400 D HN 0.429 nan 8.370 nan 0.000 0.455 401 V N -2.525 117.339 119.914 -0.083 0.000 2.795 401 V HA 0.039 4.159 4.120 -0.000 0.000 0.243 401 V C 2.269 178.313 176.094 -0.084 0.000 1.069 401 V CA 0.161 62.442 62.300 -0.032 0.000 1.089 401 V CB -0.315 31.482 31.823 -0.044 0.000 0.756 401 V HN -0.060 nan 8.190 nan 0.000 0.471 402 M N 0.402 119.792 119.600 -0.350 0.000 2.195 402 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 402 M C 1.848 178.053 176.300 -0.160 0.000 1.066 402 M CA 1.925 56.980 55.300 -0.408 0.000 1.089 402 M CB -1.049 30.941 32.600 -1.016 0.000 1.377 402 M HN 0.604 nan 8.290 nan 0.000 0.411 403 Y N -1.900 118.439 120.300 0.066 0.000 2.555 403 Y HA 0.207 4.757 4.550 -0.000 0.000 0.259 403 Y C 0.556 176.506 175.900 0.084 0.000 1.179 403 Y CA -0.761 57.383 58.100 0.072 0.000 1.230 403 Y CB 0.266 38.764 38.460 0.063 0.000 1.146 403 Y HN 0.156 nan 8.280 nan 0.000 0.526 404 N N 0.672 119.494 118.700 0.204 0.000 2.640 404 N HA 0.092 4.832 4.740 -0.000 0.000 0.262 404 N C -0.285 175.344 175.510 0.198 0.000 1.174 404 N CA -0.116 53.041 53.050 0.178 0.000 0.791 404 N CB 0.224 38.803 38.487 0.153 0.000 1.279 404 N HN 0.003 nan 8.380 nan 0.000 0.535 405 N N 0.502 119.329 118.700 0.212 0.000 2.364 405 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 405 N C 1.044 176.681 175.510 0.212 0.000 1.022 405 N CA 0.858 54.065 53.050 0.262 0.000 0.883 405 N CB 0.241 38.870 38.487 0.236 0.000 0.965 405 N HN 0.437 nan 8.380 nan 0.000 0.438 406 S N 0.897 116.698 115.700 0.168 0.000 2.345 406 S HA 0.025 4.495 4.470 -0.000 0.000 0.220 406 S C 1.894 176.599 174.600 0.175 0.000 1.031 406 S CA 0.497 58.786 58.200 0.147 0.000 0.996 406 S CB -0.123 63.148 63.200 0.120 0.000 0.882 406 S HN 0.201 nan 8.310 nan 0.000 0.445 407 L N 0.891 122.236 121.223 0.202 0.000 2.141 407 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 407 L C 2.374 179.422 176.870 0.296 0.000 1.094 407 L CA 1.349 56.367 54.840 0.297 0.000 0.763 407 L CB -1.145 41.089 42.059 0.292 0.000 0.908 407 L HN 0.388 nan 8.230 nan 0.000 0.437 408 M N 0.294 120.023 119.600 0.216 0.000 2.117 408 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 408 M C 2.022 178.388 176.300 0.109 0.000 1.065 408 M CA 2.018 57.410 55.300 0.153 0.000 1.114 408 M CB -1.043 31.657 32.600 0.168 0.000 1.361 408 M HN 0.104 nan 8.290 nan 0.000 0.408 409 G N -0.078 108.798 108.800 0.126 0.000 2.408 409 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 409 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 409 G C 1.577 176.504 174.900 0.044 0.000 1.150 409 G CA 0.601 45.748 45.100 0.078 0.000 0.776 409 G HN 0.375 nan 8.290 nan 0.000 0.542 410 K N 0.050 120.505 120.400 0.092 0.000 2.148 410 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 410 K C 2.012 178.528 176.600 -0.140 0.000 1.050 410 K CA 0.414 56.740 56.287 0.066 0.000 0.942 410 K CB -0.555 32.094 32.500 0.249 0.000 0.724 410 K HN 0.431 nan 8.250 nan 0.000 0.446 411 F N 2.575 122.300 119.950 -0.375 0.000 2.113 411 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 411 F C 2.503 178.063 175.800 -0.399 0.000 1.103 411 F CA 1.613 59.228 58.000 -0.642 0.000 1.248 411 F CB -0.053 38.608 39.000 -0.565 0.000 0.999 411 F HN -0.071 nan 8.300 nan 0.000 0.475 412 K N 0.279 120.604 120.400 -0.125 0.000 2.020 412 K HA -0.299 4.021 4.320 -0.000 0.000 0.212 412 K C 1.998 178.455 176.600 -0.240 0.000 1.050 412 K CA 2.265 58.446 56.287 -0.177 0.000 0.929 412 K CB -0.699 31.731 32.500 -0.118 0.000 0.714 412 K HN 0.349 nan 8.250 nan 0.000 0.443 413 D N 0.296 120.587 120.400 -0.182 0.000 2.092 413 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 413 D C 2.033 178.205 176.300 -0.213 0.000 0.994 413 D CA 1.602 55.507 54.000 -0.158 0.000 0.828 413 D CB -0.066 40.679 40.800 -0.091 0.000 0.963 413 D HN 0.327 nan 8.370 nan 0.000 0.450 414 L N -0.947 120.112 121.223 -0.274 0.000 2.127 414 L HA 0.047 4.387 4.340 -0.000 0.000 0.203 414 L C 2.169 178.835 176.870 -0.340 0.000 1.080 414 L CA 0.633 55.310 54.840 -0.273 0.000 0.768 414 L CB -0.044 41.878 42.059 -0.229 0.000 0.924 414 L HN 0.120 nan 8.230 nan 0.000 0.444 415 L N -1.708 119.106 121.223 -0.682 0.000 2.803 415 L HA 0.249 4.589 4.340 -0.000 0.000 0.246 415 L C 1.605 178.136 176.870 -0.565 0.000 1.100 415 L CA 0.011 54.433 54.840 -0.697 0.000 0.919 415 L CB 0.143 41.532 42.059 -1.116 0.000 1.285 415 L HN 0.109 nan 8.230 nan 0.000 0.522 416 G N 1.710 110.092 108.800 -0.696 0.000 3.471 416 G HA2 0.307 4.267 3.960 -0.000 0.000 0.254 416 G HA3 0.307 4.267 3.960 -0.000 0.000 0.254 416 G C 0.269 175.079 174.900 -0.149 0.000 1.199 416 G CA 0.051 44.972 45.100 -0.298 0.000 1.683 416 G HN 0.050 nan 8.290 nan 0.000 0.625 417 V N -2.442 117.429 119.914 -0.071 0.000 2.837 417 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 417 V C -0.070 176.030 176.094 0.009 0.000 1.059 417 V CA -0.709 61.538 62.300 -0.089 0.000 1.004 417 V CB 1.794 33.474 31.823 -0.239 0.000 1.045 417 V HN -0.004 nan 8.190 nan 0.000 0.465 418 T N 4.933 119.453 114.554 -0.057 0.000 2.791 418 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 418 T C -2.723 171.932 174.700 -0.076 0.000 0.999 418 T CA -0.911 61.171 62.100 -0.030 0.000 0.952 418 T CB 1.400 70.243 68.868 -0.042 0.000 0.938 418 T HN 0.814 nan 8.240 nan 0.000 0.444 419 P HA 0.262 nan 4.420 nan 0.000 0.271 419 P C -0.796 176.452 177.300 -0.087 0.000 1.216 419 P CA -0.272 62.774 63.100 -0.090 0.000 0.771 419 P CB 1.116 32.797 31.700 -0.032 0.000 0.864 420 V N 5.198 125.041 119.914 -0.118 0.000 2.686 420 V HA 0.409 4.528 4.120 -0.000 0.000 0.306 420 V C -0.353 175.680 176.094 -0.102 0.000 1.065 420 V CA -1.191 61.044 62.300 -0.108 0.000 0.894 420 V CB 2.123 33.863 31.823 -0.138 0.000 1.004 420 V HN 0.468 nan 8.190 nan 0.000 0.424 421 M N 6.312 125.872 119.600 -0.066 0.000 2.219 421 M HA 0.460 4.940 4.480 -0.000 0.000 0.353 421 M C -0.486 175.795 176.300 -0.031 0.000 1.304 421 M CA 0.924 56.199 55.300 -0.042 0.000 1.115 421 M CB 0.431 33.019 32.600 -0.020 0.000 1.664 421 M HN 0.693 nan 8.290 nan 0.000 0.459 422 Q N 2.815 122.615 119.800 0.001 0.000 2.416 422 Q HA 0.477 4.816 4.340 -0.000 0.000 0.281 422 Q C -1.265 174.812 176.000 0.128 0.000 1.067 422 Q CA -0.589 55.265 55.803 0.086 0.000 0.809 422 Q CB 2.281 31.076 28.738 0.096 0.000 1.418 422 Q HN 0.670 nan 8.270 nan 0.000 0.411 423 T N 1.975 116.640 114.554 0.185 0.000 2.771 423 T HA 0.548 4.898 4.350 -0.000 0.000 0.281 423 T C 0.069 174.849 174.700 0.134 0.000 0.982 423 T CA -0.478 61.697 62.100 0.125 0.000 0.978 423 T CB 0.533 69.456 68.868 0.092 0.000 0.930 423 T HN 0.253 nan 8.240 nan 0.000 0.447 424 I N 4.069 124.683 120.570 0.074 0.000 2.339 424 I HA 0.418 4.587 4.170 -0.000 0.000 0.290 424 I C -0.247 175.920 176.117 0.083 0.000 0.994 424 I CA -0.856 60.473 61.300 0.048 0.000 1.191 424 I CB 1.287 39.257 38.000 -0.050 0.000 1.343 424 I HN 0.322 nan 8.210 nan 0.000 0.458 425 V N 7.087 127.067 119.914 0.109 0.000 2.448 425 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 425 V C -0.041 176.150 176.094 0.162 0.000 1.025 425 V CA -0.746 61.621 62.300 0.113 0.000 0.859 425 V CB 2.384 34.245 31.823 0.063 0.000 0.988 425 V HN 0.421 nan 8.190 nan 0.000 0.431 426 V N 4.817 124.853 119.914 0.204 0.000 2.409 426 V HA 0.521 4.640 4.120 -0.000 0.000 0.291 426 V C -0.014 176.229 176.094 0.248 0.000 1.020 426 V CA -0.951 61.498 62.300 0.248 0.000 0.848 426 V CB 1.636 33.636 31.823 0.297 0.000 0.990 426 V HN 0.708 nan 8.190 nan 0.000 0.430 427 K N 3.843 124.368 120.400 0.208 0.000 2.098 427 K HA 0.345 4.665 4.320 -0.000 0.000 0.261 427 K C 0.558 177.279 176.600 0.201 0.000 0.987 427 K CA -0.352 56.041 56.287 0.178 0.000 0.916 427 K CB 0.804 33.375 32.500 0.118 0.000 1.039 427 K HN 0.970 nan 8.250 nan 0.000 0.455 428 N N -0.407 118.389 118.700 0.160 0.000 2.652 428 N HA -0.192 4.548 4.740 -0.000 0.000 0.281 428 N C -0.814 174.735 175.510 0.065 0.000 1.084 428 N CA 0.085 53.206 53.050 0.118 0.000 0.775 428 N CB -1.500 37.050 38.487 0.106 0.000 0.923 428 N HN 0.092 nan 8.380 nan 0.000 0.558 429 V N 1.444 121.336 119.914 -0.036 0.000 2.364 429 V HA 0.248 4.367 4.120 -0.000 0.000 0.272 429 V C -1.544 174.261 176.094 -0.481 0.000 1.036 429 V CA -1.302 60.729 62.300 -0.448 0.000 0.880 429 V CB 1.424 32.937 31.823 -0.518 0.000 0.991 429 V HN 0.302 nan 8.190 nan 0.000 0.460 430 P HA 0.104 nan 4.420 nan 0.000 0.238 430 P C 0.150 177.225 177.300 -0.375 0.000 1.729 430 P CA 0.515 63.388 63.100 -0.379 0.000 1.055 430 P CB -0.088 31.432 31.700 -0.300 0.000 1.980 431 T N -0.127 114.231 114.554 -0.327 0.000 2.923 431 T HA 0.602 4.951 4.350 -0.000 0.000 0.281 431 T C -0.163 174.444 174.700 -0.156 0.000 0.995 431 T CA -0.212 61.721 62.100 -0.278 0.000 0.985 431 T CB 1.078 69.758 68.868 -0.312 0.000 1.114 431 T HN 0.111 nan 8.240 nan 0.000 0.548 432 T N 0.329 114.809 114.554 -0.122 0.000 2.754 432 T HA 0.544 4.893 4.350 -0.000 0.000 0.296 432 T C -0.635 174.032 174.700 -0.055 0.000 1.205 432 T CA -0.831 61.222 62.100 -0.078 0.000 1.009 432 T CB 0.536 69.366 68.868 -0.064 0.000 1.368 432 T HN 0.739 nan 8.240 nan 0.000 0.509 433 I N 1.003 121.550 120.570 -0.038 0.000 2.752 433 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 433 I C 1.351 177.462 176.117 -0.011 0.000 1.197 433 I CA 0.848 62.137 61.300 -0.019 0.000 1.432 433 I CB -0.132 37.860 38.000 -0.014 0.000 1.359 433 I HN 1.011 nan 8.210 nan 0.000 0.571 434 G N 3.843 112.646 108.800 0.006 0.000 2.308 434 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.221 434 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.221 434 G C -0.025 174.880 174.900 0.009 0.000 1.032 434 G CA 0.093 45.200 45.100 0.012 0.000 0.623 434 G HN 0.721 nan 8.290 nan 0.000 0.506 435 D N 1.995 122.383 120.400 -0.019 0.000 2.399 435 D HA 0.521 5.161 4.640 -0.000 0.000 0.241 435 D C 0.805 177.065 176.300 -0.067 0.000 1.133 435 D CA 1.392 55.353 54.000 -0.065 0.000 0.890 435 D CB 1.167 41.882 40.800 -0.142 0.000 1.201 435 D HN 0.587 nan 8.370 nan 0.000 0.432 436 T N -2.050 112.425 114.554 -0.131 0.000 2.893 436 T HA 0.589 4.939 4.350 -0.000 0.000 0.293 436 T C -0.379 174.022 174.700 -0.497 0.000 1.027 436 T CA -0.941 61.026 62.100 -0.222 0.000 0.988 436 T CB 1.204 70.053 68.868 -0.032 0.000 1.043 436 T HN 0.020 nan 8.240 nan 0.000 0.461 437 V N 2.855 122.173 119.914 -0.995 0.000 2.532 437 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 437 V C -1.130 174.476 176.094 -0.813 0.000 1.041 437 V CA -0.603 61.133 62.300 -0.940 0.000 0.926 437 V CB 0.874 31.840 31.823 -1.429 0.000 0.992 437 V HN 0.916 nan 8.190 nan 0.000 0.457 438 Y N 3.606 123.437 120.300 -0.783 0.000 2.638 438 Y HA 0.778 5.327 4.550 -0.000 0.000 0.339 438 Y C -0.058 175.408 175.900 -0.722 0.000 1.084 438 Y CA -1.156 56.478 58.100 -0.776 0.000 1.068 438 Y CB 1.919 39.755 38.460 -1.041 0.000 1.294 438 Y HN 0.629 nan 8.280 nan 0.000 0.480 439 I N -1.259 119.197 120.570 -0.189 0.000 2.730 439 I HA 0.919 5.089 4.170 -0.000 0.000 0.298 439 I C -0.872 175.353 176.117 0.179 0.000 1.089 439 I CA -0.591 60.727 61.300 0.030 0.000 1.041 439 I CB 2.571 40.585 38.000 0.024 0.000 1.235 439 I HN 0.538 nan 8.210 nan 0.000 0.423 440 T N 2.409 117.162 114.554 0.331 0.000 2.868 440 T HA 0.869 5.219 4.350 -0.000 0.000 0.306 440 T C -0.615 174.036 174.700 -0.082 0.000 1.224 440 T CA -0.109 62.122 62.100 0.219 0.000 1.012 440 T CB 1.822 70.957 68.868 0.445 0.000 1.221 440 T HN 1.252 nan 8.240 nan 0.000 0.499 441 G N 1.528 110.012 108.800 -0.526 0.000 2.749 441 G HA2 0.388 4.348 3.960 -0.000 0.000 0.300 441 G HA3 0.388 4.348 3.960 -0.000 0.000 0.300 441 G C 0.494 174.495 174.900 -1.498 0.000 1.352 441 G CA -0.057 44.330 45.100 -1.188 0.000 0.789 441 G HN 0.680 nan 8.290 nan 0.000 0.509 442 N N -0.376 117.670 118.700 -1.089 0.000 2.188 442 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 442 N C 0.821 176.181 175.510 -0.250 0.000 1.018 442 N CA 0.698 53.450 53.050 -0.496 0.000 0.858 442 N CB -0.128 38.392 38.487 0.054 0.000 0.989 442 N HN 0.437 nan 8.380 nan 0.000 0.426 443 R N -0.352 120.010 120.500 -0.230 0.000 2.560 443 R HA 0.435 4.774 4.340 -0.000 0.000 0.270 443 R C 1.203 177.403 176.300 -0.166 0.000 1.074 443 R CA 0.153 56.152 56.100 -0.169 0.000 1.140 443 R CB 0.607 30.795 30.300 -0.186 0.000 1.073 443 R HN 0.213 nan 8.270 nan 0.000 0.527 444 A N 2.099 124.854 122.820 -0.108 0.000 2.024 444 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 444 A C 1.640 179.160 177.584 -0.106 0.000 1.164 444 A CA 1.596 53.597 52.037 -0.061 0.000 0.643 444 A CB -0.285 18.745 19.000 0.050 0.000 0.806 444 A HN 0.808 nan 8.150 nan 0.000 0.451 445 E N -0.307 119.751 120.200 -0.237 0.000 2.150 445 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 445 E C 1.368 177.831 176.600 -0.229 0.000 0.985 445 E CA 0.787 56.983 56.400 -0.338 0.000 0.814 445 E CB -0.170 29.212 29.700 -0.531 0.000 0.752 445 E HN 0.624 nan 8.360 nan 0.000 0.466 446 L N -1.014 120.081 121.223 -0.214 0.000 2.628 446 L HA 0.272 4.612 4.340 -0.000 0.000 0.229 446 L C 1.100 177.896 176.870 -0.124 0.000 1.137 446 L CA 0.240 54.966 54.840 -0.189 0.000 0.909 446 L CB 0.239 42.149 42.059 -0.248 0.000 1.137 446 L HN 0.347 nan 8.230 nan 0.000 0.470 447 G N -0.905 107.843 108.800 -0.086 0.000 2.176 447 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 447 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 447 G C 0.574 175.522 174.900 0.081 0.000 0.979 447 G CA 0.125 45.253 45.100 0.046 0.000 0.641 447 G HN 0.254 nan 8.290 nan 0.000 0.530 448 S N -1.876 113.783 115.700 -0.069 0.000 3.631 448 S HA -0.292 4.178 4.470 -0.000 0.000 0.366 448 S C 1.097 175.764 174.600 0.112 0.000 0.993 448 S CA 1.722 59.895 58.200 -0.045 0.000 1.167 448 S CB -2.106 61.138 63.200 0.074 0.000 0.909 448 S HN 1.863 nan 8.310 nan 0.000 0.478 449 W N -1.980 119.402 121.300 0.136 0.000 2.062 449 W HA -0.261 4.398 4.660 -0.000 0.000 0.257 449 W C 0.368 176.970 176.519 0.139 0.000 1.024 449 W CA 0.632 58.065 57.345 0.146 0.000 0.471 449 W CB -1.629 27.872 29.460 0.067 0.000 2.039 449 W HN 0.640 nan 8.180 nan 0.000 1.321 450 D N 0.531 121.097 120.400 0.277 0.000 2.389 450 D HA 0.284 4.924 4.640 -0.000 0.000 0.247 450 D C 1.335 177.698 176.300 0.105 0.000 1.128 450 D CA 1.454 55.547 54.000 0.157 0.000 0.884 450 D CB 1.112 41.973 40.800 0.102 0.000 1.194 450 D HN 0.082 nan 8.370 nan 0.000 0.441 451 T N -0.019 114.518 114.554 -0.029 0.000 3.010 451 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 451 T C 1.263 175.878 174.700 -0.142 0.000 1.020 451 T CA -0.345 61.650 62.100 -0.176 0.000 0.938 451 T CB 0.214 68.743 68.868 -0.565 0.000 1.049 451 T HN 0.123 nan 8.240 nan 0.000 0.522 452 K N 2.396 122.717 120.400 -0.131 0.000 2.029 452 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 452 K C 2.389 178.901 176.600 -0.147 0.000 1.042 452 K CA 1.590 57.791 56.287 -0.144 0.000 0.949 452 K CB -0.355 32.062 32.500 -0.139 0.000 0.740 452 K HN 0.732 nan 8.250 nan 0.000 0.442 453 Q N -1.747 117.926 119.800 -0.212 0.000 2.288 453 Q HA 0.116 4.456 4.340 -0.000 0.000 0.256 453 Q C 1.105 177.094 176.000 -0.018 0.000 0.835 453 Q CA 0.102 55.806 55.803 -0.166 0.000 0.958 453 Q CB 0.122 28.718 28.738 -0.237 0.000 1.125 453 Q HN 0.124 nan 8.270 nan 0.000 0.513 454 Y N 2.389 122.673 120.300 -0.027 0.000 2.482 454 Y HA 0.319 4.869 4.550 -0.000 0.000 0.270 454 Y C -1.611 174.298 175.900 0.015 0.000 1.152 454 Y CA -2.312 55.769 58.100 -0.032 0.000 1.292 454 Y CB -1.034 37.406 38.460 -0.033 0.000 1.070 454 Y HN 0.136 nan 8.280 nan 0.000 0.528 455 P HA -0.013 nan 4.420 nan 0.000 0.269 455 P C -0.103 177.323 177.300 0.210 0.000 1.209 455 P CA 0.543 63.773 63.100 0.217 0.000 0.776 455 P CB 1.311 33.163 31.700 0.253 0.000 0.876 456 I N 2.144 122.802 120.570 0.147 0.000 2.312 456 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 456 I C 1.224 177.345 176.117 0.007 0.000 1.031 456 I CA -0.438 60.900 61.300 0.065 0.000 1.293 456 I CB 0.597 38.587 38.000 -0.016 0.000 1.403 456 I HN 0.373 nan 8.210 nan 0.000 0.484 457 Q N 6.418 126.161 119.800 -0.095 0.000 2.352 457 Q HA 0.446 4.786 4.340 -0.000 0.000 0.260 457 Q C -1.172 174.496 176.000 -0.552 0.000 0.976 457 Q CA -0.213 55.259 55.803 -0.552 0.000 0.881 457 Q CB 1.043 29.372 28.738 -0.681 0.000 1.235 457 Q HN 0.596 nan 8.270 nan 0.000 0.419 458 L N 2.920 123.778 121.223 -0.609 0.000 2.304 458 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 458 L C -0.982 175.636 176.870 -0.420 0.000 1.010 458 L CA -1.107 53.542 54.840 -0.318 0.000 0.813 458 L CB 1.181 43.225 42.059 -0.025 0.000 1.315 458 L HN 0.711 nan 8.230 nan 0.000 0.445 459 Y N -1.096 119.302 120.300 0.162 0.000 2.536 459 Y HA 0.308 4.858 4.550 -0.000 0.000 0.347 459 Y C -0.716 174.972 175.900 -0.353 0.000 1.000 459 Y CA -0.626 57.470 58.100 -0.007 0.000 1.051 459 Y CB 1.883 40.298 38.460 -0.076 0.000 1.259 459 Y HN 0.278 nan 8.280 nan 0.000 0.468 460 Y N 2.622 122.417 120.300 -0.842 0.000 2.404 460 Y HA 0.237 4.786 4.550 -0.000 0.000 0.344 460 Y C -0.454 175.126 175.900 -0.534 0.000 0.995 460 Y CA -1.182 56.191 58.100 -1.211 0.000 1.201 460 Y CB 0.464 37.978 38.460 -1.575 0.000 1.151 460 Y HN 0.539 nan 8.280 nan 0.000 0.517 461 D N 3.666 123.465 120.400 -1.002 0.000 2.380 461 D HA 0.154 4.793 4.640 -0.000 0.000 0.230 461 D C 0.561 176.208 176.300 -1.088 0.000 1.154 461 D CA 0.144 53.685 54.000 -0.765 0.000 0.859 461 D CB 1.188 41.725 40.800 -0.438 0.000 1.045 461 D HN 0.654 nan 8.370 nan 0.000 0.495 462 S N 2.646 117.819 115.700 -0.879 0.000 2.400 462 S HA -0.240 4.230 4.470 -0.000 0.000 0.232 462 S C 1.521 175.988 174.600 -0.223 0.000 1.025 462 S CA 1.113 58.992 58.200 -0.537 0.000 0.993 462 S CB -0.389 62.699 63.200 -0.188 0.000 0.808 462 S HN 0.703 nan 8.310 nan 0.000 0.478 463 H N 2.042 120.947 119.070 -0.275 0.000 2.261 463 H HA 0.106 4.662 4.556 -0.000 0.000 0.301 463 H C 1.943 177.182 175.328 -0.149 0.000 1.067 463 H CA 2.067 58.016 56.048 -0.166 0.000 1.297 463 H CB -0.848 28.832 29.762 -0.137 0.000 1.377 463 H HN 0.237 nan 8.280 nan 0.000 0.492 464 S N 0.359 115.773 115.700 -0.477 0.000 2.522 464 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 464 S C 0.460 174.935 174.600 -0.208 0.000 0.986 464 S CA 0.708 58.648 58.200 -0.433 0.000 0.929 464 S CB -0.595 62.348 63.200 -0.428 0.000 0.769 464 S HN 0.729 nan 8.310 nan 0.000 0.529 465 N N 2.071 120.632 118.700 -0.232 0.000 2.696 465 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 465 N C -1.448 174.098 175.510 0.060 0.000 1.031 465 N CA 1.109 54.135 53.050 -0.040 0.000 0.730 465 N CB -1.371 37.167 38.487 0.086 0.000 0.894 465 N HN 0.601 nan 8.380 nan 0.000 0.544 466 D N -1.556 118.795 120.400 -0.082 0.000 2.639 466 D HA 0.490 5.130 4.640 -0.000 0.000 0.271 466 D C -1.113 175.165 176.300 -0.037 0.000 1.254 466 D CA -0.592 53.447 54.000 0.065 0.000 0.810 466 D CB -0.184 40.636 40.800 0.033 0.000 1.351 466 D HN 0.154 nan 8.370 nan 0.000 0.427 467 W N 0.500 121.857 121.300 0.095 0.000 2.376 467 W HA 0.602 5.262 4.660 -0.000 0.000 0.312 467 W C 0.444 176.979 176.519 0.027 0.000 1.060 467 W CA -0.493 56.893 57.345 0.069 0.000 1.221 467 W CB 1.414 30.894 29.460 0.034 0.000 1.281 467 W HN 0.413 nan 8.180 nan 0.000 0.456 468 R N 2.359 122.955 120.500 0.160 0.000 2.799 468 R HA 0.997 5.336 4.340 -0.000 0.000 0.270 468 R C -0.577 175.787 176.300 0.107 0.000 1.010 468 R CA -1.432 54.732 56.100 0.106 0.000 0.916 468 R CB 1.834 32.158 30.300 0.040 0.000 1.228 468 R HN 0.571 nan 8.270 nan 0.000 0.469 469 G N 0.542 109.391 108.800 0.081 0.000 2.732 469 G HA2 0.309 4.269 3.960 -0.000 0.000 0.296 469 G HA3 0.309 4.269 3.960 -0.000 0.000 0.296 469 G C -1.842 173.092 174.900 0.056 0.000 1.448 469 G CA -0.946 44.207 45.100 0.089 0.000 0.911 469 G HN 0.459 nan 8.290 nan 0.000 0.528 470 N N 0.310 119.045 118.700 0.058 0.000 2.500 470 N HA 0.499 5.239 4.740 -0.000 0.000 0.236 470 N C -0.067 175.453 175.510 0.018 0.000 1.022 470 N CA -0.168 52.904 53.050 0.037 0.000 0.935 470 N CB 1.771 40.276 38.487 0.030 0.000 1.147 470 N HN 0.333 nan 8.380 nan 0.000 0.512 471 V N 1.991 121.904 119.914 -0.002 0.000 2.612 471 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 471 V C 0.223 176.284 176.094 -0.055 0.000 1.046 471 V CA -0.951 61.326 62.300 -0.038 0.000 0.946 471 V CB 1.824 33.598 31.823 -0.083 0.000 1.003 471 V HN 0.208 nan 8.190 nan 0.000 0.459 472 V N 5.517 125.387 119.914 -0.073 0.000 2.406 472 V HA 0.384 4.504 4.120 -0.000 0.000 0.272 472 V C -0.167 175.834 176.094 -0.156 0.000 1.043 472 V CA -0.165 62.078 62.300 -0.096 0.000 0.915 472 V CB 0.892 32.670 31.823 -0.076 0.000 0.988 472 V HN 0.513 nan 8.190 nan 0.000 0.466 473 L N 7.634 128.750 121.223 -0.179 0.000 2.323 473 L HA 0.667 5.007 4.340 -0.000 0.000 0.265 473 L C -2.393 174.318 176.870 -0.265 0.000 1.012 473 L CA -2.136 52.563 54.840 -0.235 0.000 0.820 473 L CB 2.636 44.565 42.059 -0.218 0.000 1.334 473 L HN 0.371 nan 8.230 nan 0.000 0.427 474 P HA 0.185 nan 4.420 nan 0.000 0.280 474 P C -0.900 176.251 177.300 -0.249 0.000 1.300 474 P CA -0.324 62.592 63.100 -0.306 0.000 0.785 474 P CB 0.747 32.227 31.700 -0.366 0.000 0.874 475 A N 4.122 126.814 122.820 -0.213 0.000 2.540 475 A HA 0.032 4.352 4.320 -0.000 0.000 0.239 475 A C 0.930 178.407 177.584 -0.178 0.000 1.061 475 A CA 0.177 52.092 52.037 -0.203 0.000 0.758 475 A CB -0.778 18.127 19.000 -0.157 0.000 0.991 475 A HN 0.686 nan 8.150 nan 0.000 0.502 476 E N -0.757 119.331 120.200 -0.187 0.000 3.070 476 E HA -0.168 4.182 4.350 -0.000 0.000 0.285 476 E C -0.361 176.165 176.600 -0.123 0.000 0.972 476 E CA 0.730 57.045 56.400 -0.141 0.000 0.915 476 E CB -0.764 28.874 29.700 -0.104 0.000 1.466 476 E HN 0.639 nan 8.360 nan 0.000 0.432 477 R N 0.550 120.963 120.500 -0.144 0.000 2.711 477 R HA 0.377 4.717 4.340 -0.000 0.000 0.284 477 R C -0.191 176.062 176.300 -0.077 0.000 0.968 477 R CA -1.036 54.995 56.100 -0.115 0.000 0.924 477 R CB 0.803 31.013 30.300 -0.151 0.000 1.162 477 R HN -0.035 nan 8.270 nan 0.000 0.465 478 N N 2.334 121.014 118.700 -0.032 0.000 2.430 478 N HA 0.261 5.001 4.740 -0.000 0.000 0.265 478 N C -0.006 175.529 175.510 0.041 0.000 1.100 478 N CA -0.099 52.966 53.050 0.026 0.000 0.961 478 N CB 0.566 39.075 38.487 0.036 0.000 1.075 478 N HN 0.472 nan 8.380 nan 0.000 0.478 479 I N -1.876 118.762 120.570 0.113 0.000 2.740 479 I HA 0.631 4.801 4.170 -0.000 0.000 0.303 479 I C -0.431 175.818 176.117 0.221 0.000 1.044 479 I CA -0.809 60.571 61.300 0.133 0.000 1.064 479 I CB 2.358 40.433 38.000 0.126 0.000 1.249 479 I HN 0.178 nan 8.210 nan 0.000 0.433 480 E N 4.218 124.532 120.200 0.190 0.000 2.272 480 E HA 0.650 5.000 4.350 -0.000 0.000 0.269 480 E C -1.612 175.109 176.600 0.200 0.000 0.877 480 E CA -0.589 55.922 56.400 0.185 0.000 0.755 480 E CB 2.618 32.460 29.700 0.237 0.000 1.192 480 E HN 0.624 nan 8.360 nan 0.000 0.422 481 F N -0.350 119.629 119.950 0.047 0.000 2.745 481 F HA 0.701 5.228 4.527 -0.000 0.000 0.316 481 F C -1.407 174.535 175.800 0.235 0.000 1.155 481 F CA -1.078 56.922 58.000 -0.000 0.000 0.937 481 F CB 1.704 40.645 39.000 -0.098 0.000 1.361 481 F HN 0.108 nan 8.300 nan 0.000 0.472 482 K N 0.859 121.579 120.400 0.533 0.000 2.557 482 K HA 0.727 5.047 4.320 -0.000 0.000 0.261 482 K C -1.423 175.506 176.600 0.547 0.000 0.932 482 K CA -0.861 55.707 56.287 0.469 0.000 0.829 482 K CB 2.620 35.494 32.500 0.624 0.000 1.358 482 K HN 1.029 nan 8.250 nan 0.000 0.430 483 A N 2.182 125.217 122.820 0.358 0.000 2.264 483 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 483 A C -0.878 176.892 177.584 0.310 0.000 1.100 483 A CA -0.299 51.903 52.037 0.276 0.000 0.839 483 A CB 0.079 19.256 19.000 0.296 0.000 1.121 483 A HN 0.603 nan 8.150 nan 0.000 0.496 484 F N -1.452 118.568 119.950 0.116 0.000 2.693 484 F HA 0.743 5.270 4.527 -0.000 0.000 0.309 484 F C -1.230 174.564 175.800 -0.010 0.000 1.129 484 F CA -1.302 56.682 58.000 -0.027 0.000 0.948 484 F CB 0.844 39.315 39.000 -0.883 0.000 1.315 484 F HN 0.413 nan 8.300 nan 0.000 0.447 485 I N 2.142 122.800 120.570 0.146 0.000 2.437 485 I HA 0.463 4.633 4.170 -0.000 0.000 0.298 485 I C -0.471 175.669 176.117 0.039 0.000 0.984 485 I CA -0.869 60.376 61.300 -0.092 0.000 1.214 485 I CB 1.912 39.785 38.000 -0.211 0.000 1.365 485 I HN 0.570 nan 8.210 nan 0.000 0.469 486 K N 3.736 124.142 120.400 0.010 0.000 2.376 486 K HA 0.399 4.719 4.320 -0.000 0.000 0.257 486 K C -0.429 176.173 176.600 0.004 0.000 0.939 486 K CA -0.513 55.796 56.287 0.038 0.000 0.809 486 K CB 2.019 34.548 32.500 0.048 0.000 1.121 486 K HN 0.801 nan 8.250 nan 0.000 0.425 487 S N 1.606 117.302 115.700 -0.006 0.000 2.589 487 S HA 0.057 4.526 4.470 -0.000 0.000 0.265 487 S C 1.234 175.838 174.600 0.006 0.000 1.342 487 S CA -0.511 57.683 58.200 -0.010 0.000 1.005 487 S CB 1.363 64.558 63.200 -0.009 0.000 0.909 487 S HN 0.739 nan 8.310 nan 0.000 0.555 488 K N 1.124 121.528 120.400 0.006 0.000 2.074 488 K HA -0.260 4.059 4.320 -0.000 0.000 0.209 488 K C 1.494 178.105 176.600 0.019 0.000 1.048 488 K CA 2.253 58.550 56.287 0.018 0.000 0.926 488 K CB -0.762 31.746 32.500 0.013 0.000 0.713 488 K HN 0.901 nan 8.250 nan 0.000 0.444 489 D N -1.774 118.632 120.400 0.010 0.000 2.309 489 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 489 D C 0.963 177.266 176.300 0.005 0.000 0.968 489 D CA 1.004 55.009 54.000 0.008 0.000 0.882 489 D CB -0.032 40.770 40.800 0.003 0.000 0.918 489 D HN 0.398 nan 8.370 nan 0.000 0.503 490 G N -0.817 107.985 108.800 0.004 0.000 2.167 490 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.194 490 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.194 490 G C -0.029 174.852 174.900 -0.032 0.000 1.027 490 G CA 0.028 45.122 45.100 -0.009 0.000 0.717 490 G HN 0.427 nan 8.290 nan 0.000 0.501 491 T N -0.022 114.516 114.554 -0.026 0.000 2.863 491 T HA 0.554 4.904 4.350 -0.000 0.000 0.285 491 T C 0.533 175.210 174.700 -0.039 0.000 1.009 491 T CA -0.568 61.510 62.100 -0.036 0.000 0.989 491 T CB 2.514 71.369 68.868 -0.021 0.000 1.004 491 T HN 0.635 nan 8.240 nan 0.000 0.455 492 V N 3.892 123.762 119.914 -0.074 0.000 2.475 492 V HA 0.017 4.137 4.120 -0.000 0.000 0.292 492 V C 1.629 177.704 176.094 -0.032 0.000 1.003 492 V CA 0.523 62.760 62.300 -0.106 0.000 1.120 492 V CB 0.105 31.782 31.823 -0.242 0.000 0.937 492 V HN 0.849 nan 8.190 nan 0.000 0.476 493 K N 3.088 123.486 120.400 -0.003 0.000 2.099 493 K HA 0.074 4.393 4.320 -0.000 0.000 0.203 493 K C 0.723 177.375 176.600 0.087 0.000 1.047 493 K CA 1.125 57.428 56.287 0.028 0.000 0.963 493 K CB 0.397 32.899 32.500 0.004 0.000 0.759 493 K HN 0.857 nan 8.250 nan 0.000 0.451 494 S N -1.873 113.904 115.700 0.129 0.000 2.588 494 S HA 0.440 4.910 4.470 -0.000 0.000 0.269 494 S C -1.669 173.138 174.600 0.345 0.000 1.157 494 S CA -1.149 57.226 58.200 0.293 0.000 0.824 494 S CB 0.700 64.140 63.200 0.400 0.000 1.126 494 S HN 0.239 nan 8.310 nan 0.000 0.464 495 W N 0.903 122.340 121.300 0.228 0.000 2.719 495 W HA 0.606 5.266 4.660 -0.000 0.000 0.352 495 W C 0.191 176.331 176.519 -0.631 0.000 1.085 495 W CA -0.596 56.745 57.345 -0.006 0.000 1.187 495 W CB 1.396 30.820 29.460 -0.060 0.000 1.417 495 W HN 0.916 nan 8.180 nan 0.000 0.557 496 Q N 0.862 120.199 119.800 -0.771 0.000 2.364 496 Q HA 0.021 4.360 4.340 -0.000 0.000 0.267 496 Q C 1.382 177.027 176.000 -0.593 0.000 0.999 496 Q CA 0.960 55.973 55.803 -1.317 0.000 0.886 496 Q CB 1.376 29.707 28.738 -0.678 0.000 1.243 496 Q HN 0.737 nan 8.270 nan 0.000 0.415 497 T N 1.932 116.147 114.554 -0.566 0.000 2.674 497 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 497 T C 1.076 175.658 174.700 -0.196 0.000 1.039 497 T CA 1.339 63.276 62.100 -0.271 0.000 1.150 497 T CB -0.422 68.339 68.868 -0.179 0.000 0.864 497 T HN 0.597 nan 8.240 nan 0.000 0.427 498 I N 0.453 120.913 120.570 -0.183 0.000 2.359 498 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 498 I C -0.012 176.020 176.117 -0.142 0.000 0.987 498 I CA -1.198 60.018 61.300 -0.139 0.000 1.225 498 I CB 1.215 39.152 38.000 -0.106 0.000 1.366 498 I HN 0.105 nan 8.210 nan 0.000 0.466 499 Q N 5.182 124.905 119.800 -0.129 0.000 2.286 499 Q HA 0.124 4.464 4.340 -0.000 0.000 0.267 499 Q C -0.598 175.293 176.000 -0.182 0.000 1.028 499 Q CA -0.458 55.276 55.803 -0.114 0.000 0.901 499 Q CB 0.831 29.522 28.738 -0.077 0.000 1.183 499 Q HN 0.582 nan 8.270 nan 0.000 0.392 500 Q N 1.437 121.017 119.800 -0.367 0.000 2.318 500 Q HA 0.423 4.763 4.340 -0.000 0.000 0.222 500 Q C -0.484 175.136 176.000 -0.633 0.000 1.003 500 Q CA -0.119 55.314 55.803 -0.616 0.000 0.936 500 Q CB 1.765 29.799 28.738 -1.174 0.000 1.204 500 Q HN 0.830 nan 8.270 nan 0.000 0.524 501 S N -1.185 114.278 115.700 -0.394 0.000 2.588 501 S HA 0.636 5.106 4.470 -0.000 0.000 0.269 501 S C -1.879 172.878 174.600 0.261 0.000 1.157 501 S CA -0.911 57.268 58.200 -0.035 0.000 0.824 501 S CB 1.396 64.622 63.200 0.042 0.000 1.126 501 S HN 0.581 nan 8.310 nan 0.000 0.464 502 W N 2.169 123.577 121.300 0.179 0.000 2.527 502 W HA 0.444 5.104 4.660 -0.000 0.000 0.293 502 W C -1.825 174.755 176.519 0.101 0.000 1.036 502 W CA -1.219 56.242 57.345 0.194 0.000 1.233 502 W CB 0.643 30.227 29.460 0.206 0.000 1.116 502 W HN 0.879 nan 8.180 nan 0.000 0.335 503 N N 5.737 124.635 118.700 0.330 0.000 2.621 503 N HA 0.414 5.153 4.740 -0.000 0.000 0.237 503 N C -2.264 173.315 175.510 0.116 0.000 0.997 503 N CA -0.874 52.274 53.050 0.163 0.000 0.918 503 N CB 1.901 40.462 38.487 0.124 0.000 1.122 503 N HN 0.020 nan 8.380 nan 0.000 0.510 504 P HA 0.338 nan 4.420 nan 0.000 0.317 504 P C -0.570 176.624 177.300 -0.178 0.000 1.301 504 P CA -0.587 62.496 63.100 -0.028 0.000 0.799 504 P CB 1.013 32.675 31.700 -0.063 0.000 1.344 505 V N 2.584 122.320 119.914 -0.297 0.000 2.572 505 V HA 0.151 4.271 4.120 -0.000 0.000 0.291 505 V C -1.742 174.013 176.094 -0.565 0.000 1.039 505 V CA -1.172 60.733 62.300 -0.658 0.000 1.055 505 V CB 0.146 31.675 31.823 -0.490 0.000 0.969 505 V HN 0.584 nan 8.190 nan 0.000 0.482 506 P HA 0.006 nan 4.420 nan 0.000 0.268 506 P C 0.795 177.926 177.300 -0.282 0.000 1.205 506 P CA -0.138 62.739 63.100 -0.372 0.000 0.771 506 P CB 1.048 32.570 31.700 -0.297 0.000 0.858 507 L N 2.246 123.366 121.223 -0.172 0.000 2.131 507 L HA -0.078 4.261 4.340 -0.000 0.000 0.210 507 L C 1.088 177.894 176.870 -0.107 0.000 1.092 507 L CA 1.907 56.670 54.840 -0.128 0.000 0.759 507 L CB -0.539 41.470 42.059 -0.083 0.000 0.903 507 L HN 0.484 nan 8.230 nan 0.000 0.435 508 K N -0.388 119.956 120.400 -0.092 0.000 2.118 508 K HA 0.276 4.595 4.320 -0.000 0.000 0.254 508 K C -0.360 176.203 176.600 -0.061 0.000 0.961 508 K CA -0.731 55.521 56.287 -0.060 0.000 0.876 508 K CB 0.814 33.296 32.500 -0.030 0.000 1.077 508 K HN -0.187 nan 8.250 nan 0.000 0.440 509 T N 2.333 116.867 114.554 -0.033 0.000 2.867 509 T HA 0.123 4.472 4.350 -0.000 0.000 0.297 509 T C -0.174 174.550 174.700 0.040 0.000 0.989 509 T CA 0.183 62.278 62.100 -0.007 0.000 1.159 509 T CB 0.417 69.287 68.868 0.003 0.000 0.928 509 T HN 0.711 nan 8.240 nan 0.000 0.538 510 T N 1.474 116.089 114.554 0.102 0.000 2.565 510 T HA 0.654 5.004 4.350 -0.000 0.000 0.253 510 T C -0.555 174.303 174.700 0.264 0.000 0.868 510 T CA -0.778 61.432 62.100 0.184 0.000 1.213 510 T CB 1.333 70.362 68.868 0.267 0.000 1.518 510 T HN 0.447 nan 8.240 nan 0.000 0.474 511 S N 0.001 115.897 115.700 0.328 0.000 2.550 511 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 511 S C -1.971 172.685 174.600 0.094 0.000 1.145 511 S CA -0.676 57.666 58.200 0.236 0.000 0.852 511 S CB 1.528 64.791 63.200 0.105 0.000 1.119 511 S HN 0.727 nan 8.310 nan 0.000 0.465 512 H N 1.948 120.885 119.070 -0.222 0.000 2.887 512 H HA 0.453 5.009 4.556 -0.000 0.000 0.300 512 H C -1.266 173.939 175.328 -0.206 0.000 1.038 512 H CA -0.096 55.641 56.048 -0.518 0.000 1.352 512 H CB 0.641 29.712 29.762 -1.150 0.000 1.473 512 H HN 0.543 nan 8.280 nan 0.000 0.503 513 T N 3.497 117.931 114.554 -0.200 0.000 2.829 513 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 513 T C -0.119 174.537 174.700 -0.073 0.000 0.990 513 T CA -0.637 61.432 62.100 -0.052 0.000 1.028 513 T CB 1.338 70.175 68.868 -0.051 0.000 0.951 513 T HN 0.667 nan 8.240 nan 0.000 0.460 514 S N 1.350 117.084 115.700 0.056 0.000 2.638 514 S HA 0.791 5.261 4.470 -0.000 0.000 0.274 514 S C -0.932 173.728 174.600 0.100 0.000 1.157 514 S CA -0.935 57.298 58.200 0.055 0.000 0.826 514 S CB 1.710 64.977 63.200 0.111 0.000 1.139 514 S HN 0.488 nan 8.310 nan 0.000 0.474 515 S N 0.593 116.347 115.700 0.091 0.000 2.621 515 S HA 0.533 5.002 4.470 -0.000 0.000 0.302 515 S C -0.507 174.208 174.600 0.192 0.000 1.093 515 S CA -0.777 57.511 58.200 0.147 0.000 1.017 515 S CB 0.774 64.039 63.200 0.108 0.000 1.077 515 S HN 0.666 nan 8.310 nan 0.000 0.517 516 W N 0.000 121.329 121.300 0.049 0.000 2.388 516 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 516 W CA 0.000 57.374 57.345 0.048 0.000 1.226 516 W CB 0.000 29.483 29.460 0.038 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535