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 2bwo_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAKAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLLWAR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.898 176.300 -0.670 0.000 1.140 1 M CA 0.000 55.082 55.300 -0.363 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.296 0.000 1.302 2 D N 2.340 122.504 120.400 -0.393 0.000 2.450 2 D HA 0.070 4.707 4.640 -0.006 0.000 0.247 2 D C 0.144 176.277 176.300 -0.278 0.000 1.162 2 D CA 0.792 54.597 54.000 -0.325 0.000 0.879 2 D CB 0.690 41.422 40.800 -0.114 0.000 1.163 2 D HN 0.458 nan 8.370 nan 0.000 0.472 3 Y N 2.332 122.635 120.300 0.006 0.000 2.286 3 Y HA -0.031 4.515 4.550 -0.006 0.000 0.293 3 Y C 2.051 177.956 175.900 0.009 0.000 1.124 3 Y CA 0.280 58.384 58.100 0.007 0.000 1.178 3 Y CB -0.262 38.202 38.460 0.007 0.000 1.010 3 Y HN 0.420 nan 8.280 nan 0.000 0.536 4 N N 0.267 119.054 118.700 0.144 0.000 2.188 4 N HA -0.141 4.596 4.740 -0.006 0.000 0.184 4 N C 1.815 177.354 175.510 0.048 0.000 1.018 4 N CA 0.841 53.943 53.050 0.085 0.000 0.858 4 N CB -0.644 37.884 38.487 0.068 0.000 0.989 4 N HN 0.239 nan 8.380 nan 0.000 0.426 5 L N 1.158 122.395 121.223 0.023 0.000 1.989 5 L HA -0.111 4.225 4.340 -0.006 0.000 0.211 5 L C 2.049 178.924 176.870 0.010 0.000 1.071 5 L CA 1.794 56.638 54.840 0.006 0.000 0.749 5 L CB -1.076 40.972 42.059 -0.018 0.000 0.890 5 L HN 0.164 nan 8.230 nan 0.000 0.431 6 A N -0.768 122.055 122.820 0.005 0.000 1.933 6 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 6 A C 2.266 179.873 177.584 0.039 0.000 1.175 6 A CA 1.983 54.028 52.037 0.013 0.000 0.628 6 A CB -0.887 18.116 19.000 0.005 0.000 0.814 6 A HN 0.526 nan 8.150 nan 0.000 0.444 7 L N -0.544 120.713 121.223 0.057 0.000 2.017 7 L HA -0.210 4.127 4.340 -0.006 0.000 0.208 7 L C 2.213 179.114 176.870 0.052 0.000 1.073 7 L CA 1.560 56.436 54.840 0.059 0.000 0.745 7 L CB -0.811 41.288 42.059 0.068 0.000 0.894 7 L HN 0.289 nan 8.230 nan 0.000 0.432 8 D N 0.304 120.731 120.400 0.044 0.000 2.123 8 D HA -0.186 4.451 4.640 -0.006 0.000 0.196 8 D C 2.201 178.526 176.300 0.042 0.000 0.992 8 D CA 1.224 55.248 54.000 0.040 0.000 0.833 8 D CB -0.115 40.701 40.800 0.026 0.000 0.954 8 D HN 0.263 nan 8.370 nan 0.000 0.455 9 K N 0.459 120.879 120.400 0.032 0.000 2.032 9 K HA -0.092 4.224 4.320 -0.006 0.000 0.209 9 K C 2.147 178.770 176.600 0.039 0.000 1.048 9 K CA 1.216 57.520 56.287 0.030 0.000 0.927 9 K CB -0.147 32.364 32.500 0.018 0.000 0.712 9 K HN 0.049 nan 8.250 nan 0.000 0.441 10 A N 1.265 124.110 122.820 0.041 0.000 1.933 10 A HA -0.138 4.178 4.320 -0.006 0.000 0.218 10 A C 2.105 179.719 177.584 0.051 0.000 1.175 10 A CA 1.303 53.366 52.037 0.044 0.000 0.628 10 A CB -0.485 18.542 19.000 0.044 0.000 0.814 10 A HN 0.180 nan 8.150 nan 0.000 0.444 11 I N -1.089 119.518 120.570 0.063 0.000 2.233 11 I HA -0.216 3.950 4.170 -0.006 0.000 0.243 11 I C 2.666 178.825 176.117 0.071 0.000 1.093 11 I CA 1.480 62.823 61.300 0.073 0.000 1.380 11 I CB -0.285 37.779 38.000 0.107 0.000 1.067 11 I HN 0.347 nan 8.210 nan 0.000 0.413 12 Q N 1.804 121.673 119.800 0.115 0.000 2.112 12 Q HA -0.290 4.046 4.340 -0.006 0.000 0.206 12 Q C 1.991 178.055 176.000 0.107 0.000 0.987 12 Q CA 1.981 57.873 55.803 0.150 0.000 0.858 12 Q CB -0.297 28.488 28.738 0.078 0.000 0.905 12 Q HN 0.226 nan 8.270 nan 0.000 0.420 13 K N -0.304 120.134 120.400 0.063 0.000 2.113 13 K HA -0.128 4.188 4.320 -0.006 0.000 0.208 13 K C 1.855 178.482 176.600 0.046 0.000 1.047 13 K CA 1.580 57.897 56.287 0.050 0.000 0.928 13 K CB -0.435 32.090 32.500 0.042 0.000 0.716 13 K HN 0.375 nan 8.250 nan 0.000 0.446 14 L N -0.680 120.552 121.223 0.015 0.000 2.056 14 L HA -0.161 4.175 4.340 -0.006 0.000 0.207 14 L C 2.205 179.071 176.870 -0.007 0.000 1.078 14 L CA 1.679 56.517 54.840 -0.003 0.000 0.749 14 L CB -0.537 41.519 42.059 -0.006 0.000 0.901 14 L HN 0.335 nan 8.230 nan 0.000 0.433 15 H N -0.759 118.361 119.070 0.083 0.000 2.353 15 H HA -0.154 4.398 4.556 -0.006 0.000 0.300 15 H C 1.848 177.194 175.328 0.031 0.000 1.090 15 H CA 1.327 57.394 56.048 0.031 0.000 1.327 15 H CB 0.007 29.730 29.762 -0.064 0.000 1.383 15 H HN 0.247 nan 8.280 nan 0.000 0.508 16 D N 0.605 121.086 120.400 0.135 0.000 2.178 16 D HA -0.116 4.520 4.640 -0.006 0.000 0.201 16 D C 1.245 177.583 176.300 0.063 0.000 0.980 16 D CA 1.123 55.170 54.000 0.080 0.000 0.842 16 D CB -0.097 40.737 40.800 0.056 0.000 0.948 16 D HN 0.577 nan 8.370 nan 0.000 0.472 17 E N -0.568 119.672 120.200 0.066 0.000 2.479 17 E HA 0.234 4.580 4.350 -0.006 0.000 0.193 17 E C 1.032 177.676 176.600 0.073 0.000 1.049 17 E CA 0.165 56.598 56.400 0.055 0.000 0.870 17 E CB 0.415 30.146 29.700 0.051 0.000 0.944 17 E HN 0.173 nan 8.360 nan 0.000 0.492 18 G N 2.940 111.795 108.800 0.093 0.000 2.283 18 G HA2 -0.361 3.595 3.960 -0.006 0.000 0.280 18 G HA3 -0.361 3.595 3.960 -0.006 0.000 0.280 18 G C 0.750 175.718 174.900 0.114 0.000 1.029 18 G CA 1.042 46.206 45.100 0.106 0.000 0.840 18 G HN 0.453 nan 8.290 nan 0.000 0.505 19 R N -1.574 118.995 120.500 0.115 0.000 2.565 19 R HA 0.411 4.747 4.340 -0.006 0.000 0.347 19 R C 0.628 176.977 176.300 0.080 0.000 1.010 19 R CA -0.660 55.502 56.100 0.105 0.000 1.126 19 R CB 0.175 30.548 30.300 0.121 0.000 1.331 19 R HN 0.339 nan 8.270 nan 0.000 0.552 20 Y N 2.570 122.835 120.300 -0.059 0.000 2.544 20 Y HA 0.146 4.692 4.550 -0.007 0.000 0.330 20 Y C -0.171 175.703 175.900 -0.043 0.000 1.136 20 Y CA -0.173 57.841 58.100 -0.143 0.000 1.417 20 Y CB 0.538 38.796 38.460 -0.336 0.000 1.229 20 Y HN 0.041 nan 8.280 nan 0.000 0.532 21 R N 3.793 124.002 120.500 -0.486 0.000 2.297 21 R HA 0.325 4.661 4.340 -0.006 0.000 0.308 21 R C -0.604 175.485 176.300 -0.352 0.000 1.029 21 R CA -0.472 55.476 56.100 -0.253 0.000 0.929 21 R CB 1.047 31.286 30.300 -0.102 0.000 1.046 21 R HN 0.602 nan 8.270 nan 0.000 0.461 22 T N 4.529 119.063 114.554 -0.033 0.000 2.749 22 T HA 0.340 4.686 4.350 -0.006 0.000 0.287 22 T C -0.362 174.449 174.700 0.185 0.000 0.970 22 T CA -0.437 61.672 62.100 0.016 0.000 0.980 22 T CB 0.239 69.190 68.868 0.139 0.000 0.924 22 T HN 0.153 nan 8.240 nan 0.000 0.456 23 F N 2.754 122.721 119.950 0.028 0.000 2.410 23 F HA 0.393 4.916 4.527 -0.007 0.000 0.334 23 F C 0.696 176.522 175.800 0.043 0.000 1.134 23 F CA -1.782 56.236 58.000 0.030 0.000 1.227 23 F CB 0.235 39.245 39.000 0.018 0.000 1.194 23 F HN 0.263 nan 8.300 nan 0.000 0.571 24 I N 2.285 122.978 120.570 0.205 0.000 2.330 24 I HA 0.096 4.262 4.170 -0.006 0.000 0.289 24 I C -0.007 176.139 176.117 0.048 0.000 1.001 24 I CA -0.744 60.575 61.300 0.032 0.000 1.193 24 I CB 0.911 38.666 38.000 -0.408 0.000 1.345 24 I HN 0.423 nan 8.210 nan 0.000 0.461 25 D N 8.340 128.845 120.400 0.174 0.000 2.352 25 D HA 0.311 4.947 4.640 -0.006 0.000 0.245 25 D C -0.282 176.108 176.300 0.150 0.000 1.224 25 D CA -0.020 54.064 54.000 0.139 0.000 0.879 25 D CB 0.694 41.575 40.800 0.135 0.000 1.057 25 D HN 0.516 nan 8.370 nan 0.000 0.491 26 I N -0.241 120.362 120.570 0.056 0.000 3.002 26 I HA 0.593 4.759 4.170 -0.006 0.000 0.310 26 I C -0.948 175.190 176.117 0.036 0.000 1.087 26 I CA -0.881 60.449 61.300 0.050 0.000 1.017 26 I CB 2.405 40.388 38.000 -0.029 0.000 1.226 26 I HN 0.044 nan 8.210 nan 0.000 0.443 27 E N 3.295 123.521 120.200 0.044 0.000 2.373 27 E HA 0.370 4.717 4.350 -0.006 0.000 0.251 27 E C -1.324 175.300 176.600 0.041 0.000 0.923 27 E CA -0.747 55.675 56.400 0.037 0.000 0.798 27 E CB 1.737 31.463 29.700 0.043 0.000 1.303 27 E HN 0.492 nan 8.360 nan 0.000 0.412 28 R N 1.770 122.278 120.500 0.013 0.000 2.623 28 R HA 0.028 4.364 4.340 -0.006 0.000 0.271 28 R C 0.207 176.606 176.300 0.163 0.000 1.043 28 R CA 0.224 56.322 56.100 -0.003 0.000 1.083 28 R CB 0.589 30.730 30.300 -0.266 0.000 0.974 28 R HN 0.510 nan 8.270 nan 0.000 0.436 29 E N 3.204 123.536 120.200 0.221 0.000 1.963 29 E HA -0.020 4.326 4.350 -0.006 0.000 0.274 29 E C -0.368 176.405 176.600 0.288 0.000 1.061 29 E CA -0.491 56.039 56.400 0.218 0.000 0.847 29 E CB 0.533 30.321 29.700 0.145 0.000 1.083 29 E HN 0.175 nan 8.360 nan 0.000 0.402 30 K N 3.222 123.743 120.400 0.201 0.000 2.511 30 K HA -0.055 4.261 4.320 -0.006 0.000 0.280 30 K C 0.646 177.151 176.600 -0.159 0.000 1.008 30 K CA 1.452 57.698 56.287 -0.068 0.000 1.050 30 K CB 0.397 32.868 32.500 -0.048 0.000 0.889 30 K HN 0.817 nan 8.250 nan 0.000 0.484 31 G N 2.549 111.135 108.800 -0.356 0.000 2.195 31 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.246 31 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.246 31 G C 0.382 175.207 174.900 -0.125 0.000 0.984 31 G CA 0.440 45.405 45.100 -0.224 0.000 0.633 31 G HN 0.981 nan 8.290 nan 0.000 0.525 32 A N -0.523 122.274 122.820 -0.039 0.000 2.630 32 A HA 0.688 5.005 4.320 -0.006 0.000 0.287 32 A C 0.374 178.070 177.584 0.187 0.000 1.040 32 A CA -0.335 51.737 52.037 0.058 0.000 0.971 32 A CB 0.268 19.304 19.000 0.060 0.000 1.241 32 A HN 0.541 nan 8.150 nan 0.000 0.558 33 F N 0.997 120.909 119.950 -0.063 0.000 2.635 33 F HA 0.150 4.674 4.527 -0.006 0.000 0.379 33 F C -1.437 174.265 175.800 -0.163 0.000 1.094 33 F CA -0.557 57.382 58.000 -0.101 0.000 1.300 33 F CB 0.239 39.179 39.000 -0.099 0.000 1.035 33 F HN 0.150 nan 8.300 nan 0.000 0.581 34 P HA 0.039 nan 4.420 nan 0.000 0.259 34 P C -0.079 177.165 177.300 -0.093 0.000 1.530 34 P CA -0.139 62.834 63.100 -0.212 0.000 1.022 34 P CB 0.149 31.536 31.700 -0.522 0.000 1.514 35 K N 1.205 121.615 120.400 0.016 0.000 2.326 35 K HA 0.502 4.818 4.320 -0.006 0.000 0.275 35 K C -0.457 176.178 176.600 0.058 0.000 1.018 35 K CA -0.230 56.091 56.287 0.057 0.000 0.962 35 K CB 0.331 32.879 32.500 0.080 0.000 0.953 35 K HN 0.036 nan 8.250 nan 0.000 0.475 36 A N 3.352 126.214 122.820 0.071 0.000 2.594 36 A HA 0.276 4.592 4.320 -0.006 0.000 0.291 36 A C -1.596 176.050 177.584 0.104 0.000 1.105 36 A CA -0.752 51.326 52.037 0.068 0.000 0.694 36 A CB 1.624 20.643 19.000 0.032 0.000 1.291 36 A HN 0.739 nan 8.150 nan 0.000 0.410 37 Q N 0.612 120.472 119.800 0.099 0.000 2.303 37 Q HA 0.350 4.686 4.340 -0.006 0.000 0.257 37 Q C -1.445 174.658 176.000 0.171 0.000 0.941 37 Q CA -0.454 55.418 55.803 0.115 0.000 0.931 37 Q CB 0.925 29.706 28.738 0.072 0.000 1.215 37 Q HN 0.685 nan 8.270 nan 0.000 0.437 38 W N 5.721 127.010 121.300 -0.019 0.000 2.331 38 W HA 0.299 4.956 4.660 -0.006 0.000 0.306 38 W C -1.038 175.464 176.519 -0.028 0.000 1.162 38 W CA -1.010 56.306 57.345 -0.047 0.000 1.232 38 W CB 0.708 30.136 29.460 -0.052 0.000 1.235 38 W HN 0.525 nan 8.180 nan 0.000 0.479 39 N N 6.941 125.597 118.700 -0.074 0.000 2.602 39 N HA 0.157 4.893 4.740 -0.006 0.000 0.238 39 N C 0.015 175.241 175.510 -0.473 0.000 1.084 39 N CA -0.194 52.717 53.050 -0.232 0.000 0.952 39 N CB 0.404 38.861 38.487 -0.050 0.000 1.244 39 N HN 0.330 nan 8.380 nan 0.000 0.512 40 R N 1.777 121.742 120.500 -0.892 0.000 2.623 40 R HA 0.041 4.378 4.340 -0.006 0.000 0.271 40 R C -1.029 175.075 176.300 -0.327 0.000 1.043 40 R CA -0.962 54.592 56.100 -0.911 0.000 1.083 40 R CB 0.370 30.085 30.300 -0.975 0.000 0.974 40 R HN 0.322 nan 8.270 nan 0.000 0.436 41 P HA -0.187 nan 4.420 nan 0.000 0.220 41 P C 0.271 177.533 177.300 -0.063 0.000 1.144 41 P CA 1.337 64.417 63.100 -0.033 0.000 0.800 41 P CB 0.072 31.799 31.700 0.044 0.000 0.772 42 D N -1.750 118.584 120.400 -0.110 0.000 2.328 42 D HA 0.117 4.753 4.640 -0.006 0.000 0.221 42 D C 1.443 177.683 176.300 -0.100 0.000 1.072 42 D CA 0.341 54.288 54.000 -0.089 0.000 0.850 42 D CB -0.716 40.033 40.800 -0.084 0.000 0.922 42 D HN 0.241 nan 8.370 nan 0.000 0.516 43 G N -0.801 107.926 108.800 -0.121 0.000 2.195 43 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.246 43 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.246 43 G C 0.684 175.505 174.900 -0.132 0.000 0.984 43 G CA 0.041 45.077 45.100 -0.107 0.000 0.633 43 G HN 0.802 nan 8.290 nan 0.000 0.525 44 G N -0.277 108.415 108.800 -0.180 0.000 2.572 44 G HA2 0.539 4.496 3.960 -0.006 0.000 0.261 44 G HA3 0.539 4.496 3.960 -0.006 0.000 0.261 44 G C -0.256 174.502 174.900 -0.237 0.000 1.197 44 G CA -0.101 44.888 45.100 -0.185 0.000 0.870 44 G HN 0.411 nan 8.290 nan 0.000 0.548 45 K N -0.105 120.195 120.400 -0.167 0.000 2.292 45 K HA 0.430 4.746 4.320 -0.006 0.000 0.257 45 K C -0.452 176.096 176.600 -0.086 0.000 0.940 45 K CA -0.391 55.818 56.287 -0.131 0.000 0.811 45 K CB 1.900 34.363 32.500 -0.062 0.000 1.120 45 K HN 0.546 nan 8.250 nan 0.000 0.428 46 Q N 2.441 122.219 119.800 -0.037 0.000 2.305 46 Q HA 0.216 4.553 4.340 -0.006 0.000 0.271 46 Q C -1.418 174.682 176.000 0.168 0.000 1.046 46 Q CA -0.857 54.995 55.803 0.081 0.000 0.798 46 Q CB 1.506 30.332 28.738 0.147 0.000 1.286 46 Q HN 0.492 nan 8.270 nan 0.000 0.435 47 D N 3.761 124.246 120.400 0.141 0.000 2.390 47 D HA 0.328 4.965 4.640 -0.006 0.000 0.249 47 D C -0.099 176.314 176.300 0.189 0.000 1.144 47 D CA 0.493 54.581 54.000 0.146 0.000 0.880 47 D CB 0.491 41.358 40.800 0.112 0.000 1.182 47 D HN 0.516 nan 8.370 nan 0.000 0.451 48 I N -2.136 118.546 120.570 0.187 0.000 3.264 48 I HA 0.567 4.733 4.170 -0.006 0.000 0.315 48 I C -0.620 175.607 176.117 0.182 0.000 1.154 48 I CA -0.873 60.549 61.300 0.204 0.000 0.962 48 I CB 2.395 40.517 38.000 0.203 0.000 1.265 48 I HN -0.048 nan 8.210 nan 0.000 0.463 49 T N 2.242 116.935 114.554 0.232 0.000 2.786 49 T HA 0.486 4.832 4.350 -0.006 0.000 0.283 49 T C -0.366 174.474 174.700 0.234 0.000 0.992 49 T CA -0.470 61.750 62.100 0.200 0.000 0.954 49 T CB 1.543 70.580 68.868 0.282 0.000 0.934 49 T HN 0.419 nan 8.240 nan 0.000 0.440 50 V N 3.800 123.772 119.914 0.097 0.000 2.470 50 V HA 0.137 4.253 4.120 -0.006 0.000 0.276 50 V C -0.083 176.027 176.094 0.026 0.000 1.040 50 V CA 0.053 62.422 62.300 0.115 0.000 1.008 50 V CB 0.457 32.285 31.823 0.008 0.000 0.990 50 V HN 1.019 nan 8.190 nan 0.000 0.477 51 W N 2.738 124.069 121.300 0.052 0.000 2.870 51 W HA 0.251 4.907 4.660 -0.006 0.000 0.358 51 W C 1.463 177.915 176.519 -0.113 0.000 1.043 51 W CA -0.213 57.141 57.345 0.014 0.000 1.692 51 W CB 0.631 30.149 29.460 0.097 0.000 1.100 51 W HN 0.806 nan 8.180 nan 0.000 0.557 52 C N -2.308 116.954 119.300 -0.063 0.000 3.525 52 C HA 0.666 5.123 4.460 -0.006 0.000 0.289 52 C C 1.399 176.316 174.990 -0.122 0.000 1.496 52 C CA -0.231 58.692 59.018 -0.159 0.000 1.804 52 C CB -1.130 26.377 27.740 -0.388 0.000 2.708 52 C HN 0.073 nan 8.230 nan 0.000 0.642 53 G N 1.207 109.955 108.800 -0.087 0.000 2.667 53 G HA2 0.314 4.270 3.960 -0.006 0.000 0.250 53 G HA3 0.314 4.270 3.960 -0.006 0.000 0.250 53 G C 0.398 175.170 174.900 -0.214 0.000 1.212 53 G CA -0.078 44.949 45.100 -0.122 0.000 0.874 53 G HN 0.400 nan 8.290 nan 0.000 0.561 54 N N -0.797 117.716 118.700 -0.312 0.000 2.184 54 N HA 0.033 4.769 4.740 -0.006 0.000 0.206 54 N C 0.114 175.250 175.510 -0.625 0.000 1.151 54 N CA -0.145 52.502 53.050 -0.672 0.000 0.878 54 N CB 0.751 38.978 38.487 -0.433 0.000 1.014 54 N HN 0.505 nan 8.380 nan 0.000 0.512 55 D N 0.210 120.437 120.400 -0.288 0.000 2.688 55 D HA -0.001 4.635 4.640 -0.006 0.000 0.228 55 D C 0.636 176.927 176.300 -0.015 0.000 1.116 55 D CA -0.310 53.627 54.000 -0.105 0.000 1.023 55 D CB -0.343 40.437 40.800 -0.033 0.000 1.100 55 D HN 0.073 nan 8.370 nan 0.000 0.487 56 Y N 0.523 120.849 120.300 0.043 0.000 2.283 56 Y HA -0.153 4.393 4.550 -0.007 0.000 0.285 56 Y C 1.795 177.714 175.900 0.031 0.000 1.176 56 Y CA 1.055 59.180 58.100 0.041 0.000 1.229 56 Y CB -0.086 38.355 38.460 -0.031 0.000 0.975 56 Y HN 0.369 nan 8.280 nan 0.000 0.537 57 L N -1.970 119.364 121.223 0.184 0.000 2.906 57 L HA 0.352 4.689 4.340 -0.006 0.000 0.255 57 L C 1.480 178.443 176.870 0.155 0.000 1.166 57 L CA 0.422 55.345 54.840 0.139 0.000 0.977 57 L CB 0.185 42.301 42.059 0.096 0.000 1.313 57 L HN 0.243 nan 8.230 nan 0.000 0.549 58 G N 0.484 109.393 108.800 0.180 0.000 2.160 58 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.251 58 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.251 58 G C 0.879 175.909 174.900 0.218 0.000 1.008 58 G CA 0.360 45.618 45.100 0.263 0.000 0.724 58 G HN 0.143 nan 8.290 nan 0.000 0.514 59 M N 0.317 120.032 119.600 0.192 0.000 2.446 59 M HA 0.015 4.492 4.480 -0.006 0.000 0.263 59 M C 2.532 178.926 176.300 0.156 0.000 1.066 59 M CA 1.488 56.888 55.300 0.166 0.000 1.087 59 M CB -1.262 31.431 32.600 0.155 0.000 1.406 59 M HN 0.416 nan 8.290 nan 0.000 0.459 60 G N 0.879 109.815 108.800 0.227 0.000 2.498 60 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.219 60 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.219 60 G C 1.315 176.272 174.900 0.096 0.000 1.119 60 G CA 0.683 45.932 45.100 0.248 0.000 0.766 60 G HN 0.722 nan 8.290 nan 0.000 0.552 61 Q N -1.041 118.667 119.800 -0.153 0.000 2.217 61 Q HA 0.152 4.488 4.340 -0.006 0.000 0.217 61 Q C 0.234 176.081 176.000 -0.256 0.000 0.844 61 Q CA -0.580 54.953 55.803 -0.452 0.000 0.957 61 Q CB -0.076 27.963 28.738 -1.166 0.000 1.127 61 Q HN 0.387 nan 8.270 nan 0.000 0.503 62 H N 2.679 121.633 119.070 -0.193 0.000 3.004 62 H HA 0.053 4.606 4.556 -0.006 0.000 0.316 62 H C -1.730 173.488 175.328 -0.183 0.000 1.014 62 H CA -0.994 54.931 56.048 -0.204 0.000 1.454 62 H CB 1.492 31.116 29.762 -0.230 0.000 1.472 62 H HN 0.093 nan 8.280 nan 0.000 0.571 63 P HA -0.189 nan 4.420 nan 0.000 0.218 63 P C 1.683 178.992 177.300 0.015 0.000 1.148 63 P CA 1.526 64.543 63.100 -0.139 0.000 0.822 63 P CB 0.113 31.683 31.700 -0.217 0.000 0.784 64 V N -3.369 116.656 119.914 0.184 0.000 2.548 64 V HA -0.134 3.982 4.120 -0.006 0.000 0.249 64 V C 1.990 178.100 176.094 0.026 0.000 1.055 64 V CA 1.530 63.874 62.300 0.074 0.000 1.065 64 V CB -1.520 30.299 31.823 -0.006 0.000 0.681 64 V HN -0.063 nan 8.190 nan 0.000 0.462 65 V N 0.573 120.503 119.914 0.028 0.000 2.307 65 V HA -0.171 3.946 4.120 -0.006 0.000 0.245 65 V C 2.655 178.741 176.094 -0.014 0.000 1.045 65 V CA 2.409 64.708 62.300 -0.001 0.000 1.024 65 V CB -0.664 31.166 31.823 0.011 0.000 0.651 65 V HN 0.484 nan 8.190 nan 0.000 0.449 66 L N 0.175 121.386 121.223 -0.020 0.000 2.093 66 L HA -0.113 4.224 4.340 -0.006 0.000 0.208 66 L C 2.751 179.606 176.870 -0.026 0.000 1.085 66 L CA 1.388 56.179 54.840 -0.082 0.000 0.755 66 L CB -0.833 41.187 42.059 -0.064 0.000 0.904 66 L HN 0.346 nan 8.230 nan 0.000 0.435 67 A N 0.290 123.146 122.820 0.061 0.000 1.883 67 A HA -0.223 4.093 4.320 -0.006 0.000 0.217 67 A C 2.545 180.176 177.584 0.079 0.000 1.186 67 A CA 1.953 54.052 52.037 0.104 0.000 0.624 67 A CB -0.770 18.268 19.000 0.063 0.000 0.822 67 A HN 0.401 nan 8.150 nan 0.000 0.444 68 A N -0.670 122.175 122.820 0.042 0.000 1.933 68 A HA -0.092 4.224 4.320 -0.006 0.000 0.218 68 A C 2.269 179.872 177.584 0.032 0.000 1.175 68 A CA 1.789 53.856 52.037 0.049 0.000 0.628 68 A CB -0.532 18.492 19.000 0.041 0.000 0.814 68 A HN 0.557 nan 8.150 nan 0.000 0.444 69 M N -1.490 118.091 119.600 -0.031 0.000 2.099 69 M HA -0.116 4.360 4.480 -0.006 0.000 0.262 69 M C 2.212 178.467 176.300 -0.075 0.000 1.067 69 M CA 1.365 56.611 55.300 -0.091 0.000 1.124 69 M CB -0.743 31.759 32.600 -0.164 0.000 1.353 69 M HN 0.448 nan 8.290 nan 0.000 0.410 70 H N 0.852 119.916 119.070 -0.010 0.000 2.352 70 H HA -0.115 4.437 4.556 -0.006 0.000 0.299 70 H C 2.104 177.426 175.328 -0.009 0.000 1.097 70 H CA 1.432 57.472 56.048 -0.013 0.000 1.311 70 H CB -0.415 29.340 29.762 -0.011 0.000 1.377 70 H HN 0.421 nan 8.280 nan 0.000 0.504 71 E N 0.590 120.870 120.200 0.134 0.000 2.077 71 E HA -0.105 4.242 4.350 -0.006 0.000 0.193 71 E C 2.427 179.065 176.600 0.064 0.000 0.989 71 E CA 0.909 57.364 56.400 0.091 0.000 0.800 71 E CB -0.318 29.438 29.700 0.093 0.000 0.746 71 E HN 0.415 nan 8.360 nan 0.000 0.452 72 A N 1.547 124.384 122.820 0.028 0.000 1.930 72 A HA -0.096 4.221 4.320 -0.006 0.000 0.217 72 A C 2.412 179.918 177.584 -0.130 0.000 1.175 72 A CA 0.853 52.830 52.037 -0.101 0.000 0.627 72 A CB -0.706 18.134 19.000 -0.265 0.000 0.815 72 A HN 0.134 nan 8.150 nan 0.000 0.443 73 L N -0.516 120.665 121.223 -0.071 0.000 2.042 73 L HA -0.204 4.133 4.340 -0.006 0.000 0.210 73 L C 2.577 179.434 176.870 -0.021 0.000 1.076 73 L CA 1.439 56.251 54.840 -0.047 0.000 0.749 73 L CB -0.489 41.567 42.059 -0.006 0.000 0.893 73 L HN 0.333 nan 8.230 nan 0.000 0.432 74 E N -0.169 120.035 120.200 0.007 0.000 2.208 74 E HA -0.107 4.240 4.350 -0.006 0.000 0.193 74 E C 2.199 178.807 176.600 0.013 0.000 0.988 74 E CA 1.159 57.567 56.400 0.013 0.000 0.828 74 E CB 0.002 29.716 29.700 0.023 0.000 0.763 74 E HN 0.480 nan 8.360 nan 0.000 0.478 75 A N 0.681 123.511 122.820 0.018 0.000 1.903 75 A HA -0.049 4.267 4.320 -0.006 0.000 0.213 75 A C 2.123 179.719 177.584 0.020 0.000 1.185 75 A CA 1.597 53.658 52.037 0.041 0.000 0.628 75 A CB 0.128 19.194 19.000 0.110 0.000 0.830 75 A HN 0.171 nan 8.150 nan 0.000 0.446 76 V N -5.445 114.448 119.914 -0.035 0.000 3.382 76 V HA 0.605 4.721 4.120 -0.006 0.000 0.296 76 V C 0.804 176.865 176.094 -0.055 0.000 1.529 76 V CA 0.405 62.679 62.300 -0.042 0.000 1.048 76 V CB -0.684 31.093 31.823 -0.077 0.000 0.878 76 V HN 1.767 nan 8.190 nan 0.000 0.442 77 G N 0.557 109.322 108.800 -0.059 0.000 2.610 77 G HA2 0.243 4.200 3.960 -0.006 0.000 0.304 77 G HA3 0.243 4.200 3.960 -0.006 0.000 0.304 77 G C 0.658 175.521 174.900 -0.061 0.000 1.309 77 G CA -0.135 44.938 45.100 -0.046 0.000 0.906 77 G HN 1.335 nan 8.290 nan 0.000 0.521 78 A N -0.839 121.955 122.820 -0.043 0.000 1.930 78 A HA 0.609 4.926 4.320 -0.006 0.000 0.215 78 A C 1.695 179.251 177.584 -0.047 0.000 1.176 78 A CA 2.466 54.476 52.037 -0.044 0.000 0.632 78 A CB -0.495 18.486 19.000 -0.031 0.000 0.819 78 A HN 2.446 nan 8.150 nan 0.000 0.445 79 G N -2.324 106.456 108.800 -0.034 0.000 2.949 79 G HA2 0.418 4.374 3.960 -0.006 0.000 0.285 79 G HA3 0.418 4.374 3.960 -0.006 0.000 0.285 79 G C 0.692 175.589 174.900 -0.005 0.000 1.395 79 G CA 0.690 45.780 45.100 -0.017 0.000 0.901 79 G HN 0.495 nan 8.290 nan 0.000 0.519 80 S N -2.114 113.603 115.700 0.027 0.000 2.458 80 S HA 0.326 4.792 4.470 -0.006 0.000 0.223 80 S C 1.911 176.522 174.600 0.017 0.000 1.019 80 S CA 1.268 59.497 58.200 0.049 0.000 0.937 80 S CB 0.072 63.331 63.200 0.100 0.000 0.788 80 S HN 2.545 nan 8.310 nan 0.000 0.511 81 G N 0.131 108.934 108.800 0.006 0.000 2.159 81 G HA2 0.124 4.080 3.960 -0.006 0.000 0.256 81 G HA3 0.124 4.080 3.960 -0.006 0.000 0.256 81 G C 0.397 175.289 174.900 -0.013 0.000 0.977 81 G CA -0.061 45.037 45.100 -0.003 0.000 0.652 81 G HN 1.503 nan 8.290 nan 0.000 0.531 82 G N -1.765 107.021 108.800 -0.024 0.000 2.559 82 G HA2 0.806 4.763 3.960 -0.006 0.000 0.291 82 G HA3 0.806 4.763 3.960 -0.006 0.000 0.291 82 G C -0.155 174.694 174.900 -0.085 0.000 1.424 82 G CA 0.710 45.781 45.100 -0.048 0.000 0.786 82 G HN 1.406 nan 8.290 nan 0.000 0.485 83 T N -1.298 113.189 114.554 -0.111 0.000 2.788 83 T HA 0.337 4.683 4.350 -0.006 0.000 0.287 83 T C 1.406 175.965 174.700 -0.235 0.000 1.007 83 T CA -0.407 61.581 62.100 -0.188 0.000 1.005 83 T CB 1.294 70.044 68.868 -0.196 0.000 1.012 83 T HN 0.368 nan 8.240 nan 0.000 0.530 84 R N 0.886 121.176 120.500 -0.350 0.000 2.127 84 R HA -0.113 4.223 4.340 -0.006 0.000 0.238 84 R C 2.234 178.420 176.300 -0.190 0.000 1.134 84 R CA 1.513 57.430 56.100 -0.306 0.000 0.975 84 R CB -1.199 28.887 30.300 -0.358 0.000 0.865 84 R HN 0.851 nan 8.270 nan 0.000 0.447 85 N N 0.572 119.158 118.700 -0.191 0.000 2.290 85 N HA -0.048 4.688 4.740 -0.006 0.000 0.179 85 N C 0.141 175.590 175.510 -0.102 0.000 1.016 85 N CA 0.461 53.435 53.050 -0.128 0.000 0.871 85 N CB 0.334 38.736 38.487 -0.141 0.000 0.987 85 N HN 0.087 nan 8.380 nan 0.000 0.431 86 I N 2.006 122.511 120.570 -0.107 0.000 2.317 86 I HA 0.057 4.224 4.170 -0.006 0.000 0.286 86 I C 0.654 176.732 176.117 -0.064 0.000 1.119 86 I CA -0.256 61.001 61.300 -0.073 0.000 1.228 86 I CB 0.688 38.652 38.000 -0.060 0.000 1.476 86 I HN 0.176 nan 8.210 nan 0.000 0.514 87 S N 2.204 117.870 115.700 -0.057 0.000 2.981 87 S HA -0.218 4.248 4.470 -0.006 0.000 0.274 87 S C 1.315 175.885 174.600 -0.050 0.000 1.297 87 S CA 0.931 59.107 58.200 -0.041 0.000 1.266 87 S CB -2.026 61.159 63.200 -0.024 0.000 1.542 87 S HN 0.798 nan 8.310 nan 0.000 0.674 88 G N 0.553 109.297 108.800 -0.092 0.000 2.920 88 G HA2 0.365 4.322 3.960 -0.006 0.000 0.208 88 G HA3 0.365 4.322 3.960 -0.006 0.000 0.208 88 G C 0.243 174.991 174.900 -0.254 0.000 1.159 88 G CA 0.669 45.691 45.100 -0.130 0.000 0.784 88 G HN 0.677 nan 8.290 nan 0.000 0.535 89 T N 1.624 116.069 114.554 -0.182 0.000 2.723 89 T HA 0.459 4.805 4.350 -0.006 0.000 0.297 89 T C 0.447 175.155 174.700 0.014 0.000 0.925 89 T CA -0.070 61.923 62.100 -0.178 0.000 1.030 89 T CB 1.046 69.860 68.868 -0.090 0.000 0.905 89 T HN 0.298 nan 8.240 nan 0.000 0.502 90 T N -0.103 114.588 114.554 0.230 0.000 2.930 90 T HA 0.691 5.038 4.350 -0.006 0.000 0.290 90 T C 1.627 176.504 174.700 0.296 0.000 1.052 90 T CA -0.484 61.813 62.100 0.329 0.000 1.017 90 T CB 1.503 70.634 68.868 0.439 0.000 1.137 90 T HN 0.310 nan 8.240 nan 0.000 0.511 91 A N 0.238 123.166 122.820 0.179 0.000 1.978 91 A HA -0.017 4.299 4.320 -0.006 0.000 0.220 91 A C 1.889 179.455 177.584 -0.030 0.000 1.170 91 A CA 1.457 53.505 52.037 0.019 0.000 0.636 91 A CB -1.466 17.473 19.000 -0.101 0.000 0.810 91 A HN 0.900 nan 8.150 nan 0.000 0.448 92 Y N -0.376 119.928 120.300 0.007 0.000 2.207 92 Y HA -0.246 4.300 4.550 -0.006 0.000 0.287 92 Y C 2.485 178.313 175.900 -0.121 0.000 1.156 92 Y CA 1.973 60.022 58.100 -0.085 0.000 1.182 92 Y CB -0.777 37.590 38.460 -0.155 0.000 0.979 92 Y HN 0.540 nan 8.280 nan 0.000 0.521 93 H N -1.079 118.081 119.070 0.150 0.000 2.333 93 H HA -0.042 4.510 4.556 -0.006 0.000 0.302 93 H C 2.286 177.637 175.328 0.038 0.000 1.075 93 H CA 1.243 57.342 56.048 0.084 0.000 1.348 93 H CB -0.049 29.759 29.762 0.076 0.000 1.393 93 H HN 0.037 nan 8.280 nan 0.000 0.509 94 R N 0.858 121.450 120.500 0.153 0.000 2.080 94 R HA -0.102 4.235 4.340 -0.006 0.000 0.236 94 R C 2.302 178.607 176.300 0.008 0.000 1.137 94 R CA 1.377 57.513 56.100 0.059 0.000 0.943 94 R CB -0.325 29.993 30.300 0.029 0.000 0.846 94 R HN 0.400 nan 8.270 nan 0.000 0.431 95 R N 0.461 120.948 120.500 -0.021 0.000 2.073 95 R HA -0.141 4.195 4.340 -0.006 0.000 0.234 95 R C 2.399 178.665 176.300 -0.056 0.000 1.134 95 R CA 1.236 57.301 56.100 -0.059 0.000 0.952 95 R CB -0.575 29.663 30.300 -0.102 0.000 0.850 95 R HN 0.101 nan 8.270 nan 0.000 0.433 96 L N 1.698 122.899 121.223 -0.037 0.000 2.017 96 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 96 L C 1.736 178.563 176.870 -0.072 0.000 1.073 96 L CA 1.859 56.667 54.840 -0.054 0.000 0.745 96 L CB -0.365 41.680 42.059 -0.024 0.000 0.894 96 L HN 0.117 nan 8.230 nan 0.000 0.432 97 E N -0.333 119.852 120.200 -0.026 0.000 2.077 97 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 97 E C 2.181 178.739 176.600 -0.070 0.000 0.989 97 E CA 1.171 57.548 56.400 -0.039 0.000 0.800 97 E CB -0.355 29.351 29.700 0.009 0.000 0.746 97 E HN 0.676 nan 8.360 nan 0.000 0.452 98 A N 1.171 123.956 122.820 -0.059 0.000 1.933 98 A HA -0.238 4.078 4.320 -0.006 0.000 0.218 98 A C 2.054 179.578 177.584 -0.100 0.000 1.175 98 A CA 1.647 53.644 52.037 -0.067 0.000 0.628 98 A CB -0.373 18.595 19.000 -0.054 0.000 0.814 98 A HN 0.145 nan 8.150 nan 0.000 0.444 99 E N 0.329 120.457 120.200 -0.120 0.000 2.058 99 E HA -0.163 4.184 4.350 -0.006 0.000 0.194 99 E C 1.692 178.163 176.600 -0.215 0.000 0.997 99 E CA 1.654 57.960 56.400 -0.156 0.000 0.801 99 E CB -0.359 29.242 29.700 -0.165 0.000 0.746 99 E HN 0.660 nan 8.360 nan 0.000 0.450 100 I N 0.183 120.597 120.570 -0.260 0.000 2.252 100 I HA -0.231 3.935 4.170 -0.006 0.000 0.245 100 I C 2.402 178.377 176.117 -0.238 0.000 1.102 100 I CA 0.960 62.036 61.300 -0.373 0.000 1.385 100 I CB -0.441 37.213 38.000 -0.576 0.000 1.064 100 I HN 0.177 nan 8.210 nan 0.000 0.414 101 A N 1.109 123.841 122.820 -0.146 0.000 1.908 101 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 101 A C 2.444 179.979 177.584 -0.080 0.000 1.181 101 A CA 2.075 54.069 52.037 -0.072 0.000 0.627 101 A CB -1.506 17.467 19.000 -0.044 0.000 0.818 101 A HN 0.475 nan 8.150 nan 0.000 0.445 102 G N -0.404 108.330 108.800 -0.110 0.000 2.422 102 G HA2 -0.131 3.826 3.960 -0.006 0.000 0.218 102 G HA3 -0.131 3.826 3.960 -0.006 0.000 0.218 102 G C 1.463 176.272 174.900 -0.151 0.000 1.146 102 G CA 1.157 46.192 45.100 -0.108 0.000 0.769 102 G HN 0.470 nan 8.290 nan 0.000 0.547 103 L N 0.234 121.316 121.223 -0.235 0.000 2.012 103 L HA -0.048 4.288 4.340 -0.006 0.000 0.210 103 L C 2.128 178.743 176.870 -0.426 0.000 1.073 103 L CA 1.728 56.357 54.840 -0.352 0.000 0.748 103 L CB -0.534 41.232 42.059 -0.488 0.000 0.891 103 L HN 0.310 nan 8.230 nan 0.000 0.431 104 H N -0.068 118.849 119.070 -0.256 0.000 2.529 104 H HA 0.206 4.759 4.556 -0.006 0.000 0.277 104 H C 0.160 175.374 175.328 -0.191 0.000 1.004 104 H CA 0.273 56.092 56.048 -0.382 0.000 1.167 104 H CB 0.016 29.389 29.762 -0.648 0.000 1.445 104 H HN 0.492 nan 8.280 nan 0.000 0.554 105 Q N 0.849 120.628 119.800 -0.035 0.000 2.435 105 Q HA -0.174 4.163 4.340 -0.006 0.000 0.312 105 Q C -0.352 175.679 176.000 0.051 0.000 1.333 105 Q CA 0.721 56.527 55.803 0.006 0.000 0.883 105 Q CB -0.722 28.027 28.738 0.019 0.000 1.170 105 Q HN 0.287 nan 8.270 nan 0.000 0.443 106 K N -0.145 120.285 120.400 0.049 0.000 2.295 106 K HA 0.292 4.608 4.320 -0.006 0.000 0.239 106 K C 0.726 177.350 176.600 0.040 0.000 0.991 106 K CA -0.615 55.715 56.287 0.072 0.000 0.845 106 K CB 0.998 33.562 32.500 0.106 0.000 1.197 106 K HN 0.093 nan 8.250 nan 0.000 0.441 107 E N 0.476 120.702 120.200 0.044 0.000 2.110 107 E HA -0.091 4.255 4.350 -0.006 0.000 0.193 107 E C 0.172 176.782 176.600 0.016 0.000 0.988 107 E CA 0.971 57.387 56.400 0.026 0.000 0.804 107 E CB 0.240 29.958 29.700 0.030 0.000 0.745 107 E HN 0.546 nan 8.360 nan 0.000 0.458 108 A N -0.227 122.608 122.820 0.024 0.000 2.594 108 A HA 0.807 5.123 4.320 -0.006 0.000 0.291 108 A C -1.553 176.044 177.584 0.021 0.000 1.105 108 A CA -0.219 51.826 52.037 0.013 0.000 0.694 108 A CB 1.808 20.813 19.000 0.008 0.000 1.291 108 A HN 0.092 nan 8.150 nan 0.000 0.410 109 A N -0.386 122.439 122.820 0.007 0.000 2.556 109 A HA 0.816 5.133 4.320 -0.006 0.000 0.294 109 A C -1.925 175.675 177.584 0.027 0.000 1.091 109 A CA -0.419 51.633 52.037 0.026 0.000 0.704 109 A CB 1.574 20.548 19.000 -0.044 0.000 1.300 109 A HN 1.911 nan 8.150 nan 0.000 0.406 110 L N 1.428 122.704 121.223 0.089 0.000 2.438 110 L HA 0.663 5.000 4.340 -0.006 0.000 0.270 110 L C -1.273 175.681 176.870 0.140 0.000 0.972 110 L CA -0.359 54.487 54.840 0.010 0.000 0.831 110 L CB 2.018 43.989 42.059 -0.147 0.000 1.273 110 L HN 0.499 nan 8.230 nan 0.000 0.405 111 V N 5.622 125.600 119.914 0.107 0.000 2.439 111 V HA 0.494 4.611 4.120 -0.006 0.000 0.282 111 V C -0.282 175.899 176.094 0.146 0.000 1.039 111 V CA -0.072 62.364 62.300 0.228 0.000 0.913 111 V CB 1.204 33.160 31.823 0.221 0.000 0.983 111 V HN 0.577 nan 8.190 nan 0.000 0.460 112 F N 1.578 121.673 119.950 0.241 0.000 2.613 112 F HA 0.341 4.865 4.527 -0.005 0.000 0.342 112 F C 1.496 177.376 175.800 0.132 0.000 1.066 112 F CA -0.309 57.818 58.000 0.213 0.000 1.002 112 F CB 1.948 41.058 39.000 0.183 0.000 1.319 112 F HN 0.465 nan 8.300 nan 0.000 0.495 113 S N -0.944 114.950 115.700 0.323 0.000 2.561 113 S HA 0.169 4.635 4.470 -0.006 0.000 0.225 113 S C 0.110 174.699 174.600 -0.019 0.000 0.977 113 S CA 0.489 58.807 58.200 0.196 0.000 0.926 113 S CB -0.725 62.618 63.200 0.238 0.000 0.769 113 S HN 0.687 nan 8.310 nan 0.000 0.533 114 S N -1.525 114.190 115.700 0.025 0.000 2.578 114 S HA 0.725 5.191 4.470 -0.006 0.000 0.272 114 S C 0.482 175.061 174.600 -0.035 0.000 1.145 114 S CA -0.462 57.658 58.200 -0.132 0.000 0.835 114 S CB 0.807 63.949 63.200 -0.096 0.000 1.104 114 S HN 0.439 nan 8.310 nan 0.000 0.458 115 A N 0.952 123.710 122.820 -0.103 0.000 1.933 115 A HA 0.032 4.348 4.320 -0.006 0.000 0.218 115 A C 1.736 179.261 177.584 -0.099 0.000 1.175 115 A CA 1.832 53.782 52.037 -0.144 0.000 0.628 115 A CB -1.353 17.518 19.000 -0.216 0.000 0.814 115 A HN 1.148 nan 8.150 nan 0.000 0.444 116 Y N 1.288 121.522 120.300 -0.110 0.000 2.053 116 Y HA -0.330 4.216 4.550 -0.007 0.000 0.277 116 Y C 2.144 177.996 175.900 -0.079 0.000 1.159 116 Y CA 2.350 60.427 58.100 -0.038 0.000 1.125 116 Y CB -0.792 37.680 38.460 0.020 0.000 0.969 116 Y HN 0.481 nan 8.280 nan 0.000 0.492 117 N N -0.241 118.576 118.700 0.196 0.000 2.094 117 N HA -0.255 4.482 4.740 -0.006 0.000 0.191 117 N C 2.001 177.286 175.510 -0.374 0.000 1.023 117 N CA 1.184 54.273 53.050 0.064 0.000 0.857 117 N CB -0.428 38.174 38.487 0.191 0.000 1.013 117 N HN 0.503 nan 8.380 nan 0.000 0.426 118 A N 1.477 123.932 122.820 -0.609 0.000 1.865 118 A HA -0.209 4.107 4.320 -0.006 0.000 0.217 118 A C 2.002 179.237 177.584 -0.583 0.000 1.191 118 A CA 1.562 52.913 52.037 -1.145 0.000 0.623 118 A CB -0.588 18.092 19.000 -0.534 0.000 0.826 118 A HN 0.246 nan 8.150 nan 0.000 0.444 119 N N 0.010 118.524 118.700 -0.310 0.000 2.084 119 N HA -0.152 4.585 4.740 -0.006 0.000 0.190 119 N C 1.574 176.939 175.510 -0.243 0.000 1.030 119 N CA 1.609 54.547 53.050 -0.186 0.000 0.849 119 N CB -0.503 37.871 38.487 -0.188 0.000 1.012 119 N HN 0.552 nan 8.380 nan 0.000 0.423 120 D N 0.616 120.844 120.400 -0.286 0.000 2.084 120 D HA -0.032 4.605 4.640 -0.006 0.000 0.194 120 D C 1.726 177.958 176.300 -0.113 0.000 0.990 120 D CA 1.400 55.277 54.000 -0.205 0.000 0.826 120 D CB -0.225 40.481 40.800 -0.156 0.000 0.971 120 D HN 0.198 nan 8.370 nan 0.000 0.453 121 A N -0.436 122.315 122.820 -0.115 0.000 1.877 121 A HA -0.147 4.169 4.320 -0.006 0.000 0.216 121 A C 2.433 180.026 177.584 0.016 0.000 1.186 121 A CA 2.463 54.502 52.037 0.004 0.000 0.620 121 A CB -1.005 18.065 19.000 0.115 0.000 0.822 121 A HN 0.347 nan 8.150 nan 0.000 0.443 122 T N 0.357 114.877 114.554 -0.057 0.000 2.732 122 T HA -0.039 4.307 4.350 -0.006 0.000 0.261 122 T C 1.854 176.559 174.700 0.008 0.000 1.040 122 T CA 1.442 63.574 62.100 0.053 0.000 1.145 122 T CB -0.407 68.547 68.868 0.145 0.000 0.866 122 T HN 0.330 nan 8.240 nan 0.000 0.427 123 L N 1.620 122.775 121.223 -0.113 0.000 2.042 123 L HA -0.144 4.192 4.340 -0.006 0.000 0.210 123 L C 2.913 179.733 176.870 -0.083 0.000 1.076 123 L CA 1.517 56.247 54.840 -0.183 0.000 0.749 123 L CB -0.711 41.158 42.059 -0.316 0.000 0.893 123 L HN 0.373 nan 8.230 nan 0.000 0.432 124 S N -1.909 113.758 115.700 -0.054 0.000 2.371 124 S HA -0.148 4.319 4.470 -0.006 0.000 0.224 124 S C 1.953 176.558 174.600 0.007 0.000 1.029 124 S CA 1.395 59.584 58.200 -0.019 0.000 0.978 124 S CB -0.837 62.360 63.200 -0.004 0.000 0.833 124 S HN 0.341 nan 8.310 nan 0.000 0.466 125 T N 3.350 117.923 114.554 0.031 0.000 2.788 125 T HA 0.101 4.448 4.350 -0.006 0.000 0.268 125 T C 1.695 176.379 174.700 -0.027 0.000 1.044 125 T CA 1.285 63.407 62.100 0.036 0.000 1.139 125 T CB -0.625 68.299 68.868 0.092 0.000 0.867 125 T HN 0.291 nan 8.240 nan 0.000 0.454 126 L N 0.458 121.683 121.223 0.003 0.000 2.127 126 L HA -0.132 4.204 4.340 -0.006 0.000 0.211 126 L C 2.869 179.754 176.870 0.026 0.000 1.089 126 L CA 1.320 56.172 54.840 0.021 0.000 0.757 126 L CB -0.520 41.645 42.059 0.177 0.000 0.899 126 L HN 0.197 nan 8.230 nan 0.000 0.434 127 R N -0.728 119.783 120.500 0.019 0.000 2.096 127 R HA -0.109 4.227 4.340 -0.006 0.000 0.235 127 R C 2.240 178.527 176.300 -0.022 0.000 1.127 127 R CA 1.085 57.197 56.100 0.021 0.000 0.968 127 R CB -0.374 29.929 30.300 0.004 0.000 0.861 127 R HN 0.213 nan 8.270 nan 0.000 0.440 128 V N 1.416 121.291 119.914 -0.065 0.000 2.358 128 V HA -0.187 3.930 4.120 -0.006 0.000 0.246 128 V C 2.196 178.146 176.094 -0.239 0.000 1.047 128 V CA 1.523 63.756 62.300 -0.112 0.000 1.035 128 V CB -0.280 31.490 31.823 -0.089 0.000 0.658 128 V HN 0.266 nan 8.190 nan 0.000 0.452 129 L N -1.575 119.421 121.223 -0.378 0.000 2.156 129 L HA 0.021 4.357 4.340 -0.006 0.000 0.208 129 L C 0.559 177.027 176.870 -0.671 0.000 1.095 129 L CA 1.030 55.478 54.840 -0.655 0.000 0.770 129 L CB -0.180 41.333 42.059 -0.911 0.000 0.914 129 L HN 0.269 nan 8.230 nan 0.000 0.439 130 F N 0.015 119.935 119.950 -0.050 0.000 2.371 130 F HA 0.382 4.905 4.527 -0.006 0.000 0.343 130 F C -2.227 173.559 175.800 -0.022 0.000 1.150 130 F CA -3.406 54.578 58.000 -0.027 0.000 1.220 130 F CB -0.320 38.675 39.000 -0.008 0.000 1.475 130 F HN -0.297 nan 8.300 nan 0.000 0.521 131 P HA 0.096 nan 4.420 nan 0.000 0.260 131 P C 0.969 178.310 177.300 0.068 0.000 1.172 131 P CA 1.258 64.390 63.100 0.053 0.000 0.760 131 P CB 0.479 32.199 31.700 0.032 0.000 0.773 132 G N 2.057 110.886 108.800 0.048 0.000 2.157 132 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.248 132 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.248 132 G C -0.023 174.900 174.900 0.037 0.000 0.979 132 G CA -0.373 44.748 45.100 0.035 0.000 0.650 132 G HN 0.603 nan 8.290 nan 0.000 0.529 133 L N 1.168 122.429 121.223 0.063 0.000 2.601 133 L HA 0.426 4.762 4.340 -0.006 0.000 0.277 133 L C 0.613 177.479 176.870 -0.006 0.000 1.219 133 L CA 0.449 55.324 54.840 0.058 0.000 0.915 133 L CB 0.245 42.371 42.059 0.112 0.000 1.160 133 L HN 0.217 nan 8.230 nan 0.000 0.494 134 I N 6.624 127.176 120.570 -0.029 0.000 2.336 134 I HA 0.320 4.486 4.170 -0.006 0.000 0.292 134 I C -0.177 175.796 176.117 -0.240 0.000 0.991 134 I CA -0.226 60.972 61.300 -0.170 0.000 1.227 134 I CB 0.981 38.863 38.000 -0.198 0.000 1.366 134 I HN 0.471 nan 8.210 nan 0.000 0.466 135 I N 6.712 127.096 120.570 -0.310 0.000 2.354 135 I HA 0.270 4.437 4.170 -0.006 0.000 0.292 135 I C -1.018 174.879 176.117 -0.367 0.000 0.989 135 I CA -0.664 60.509 61.300 -0.211 0.000 1.188 135 I CB 0.959 38.891 38.000 -0.113 0.000 1.342 135 I HN 0.388 nan 8.210 nan 0.000 0.457 136 Y N 4.380 124.715 120.300 0.058 0.000 2.335 136 Y HA 0.396 4.942 4.550 -0.007 0.000 0.339 136 Y C 0.485 176.529 175.900 0.240 0.000 0.987 136 Y CA -0.424 57.763 58.100 0.145 0.000 1.140 136 Y CB 1.703 40.238 38.460 0.124 0.000 1.173 136 Y HN 0.442 nan 8.280 nan 0.000 0.486 137 S N 2.447 118.270 115.700 0.204 0.000 2.532 137 S HA 0.278 4.744 4.470 -0.006 0.000 0.299 137 S C -1.062 173.234 174.600 -0.507 0.000 1.105 137 S CA -0.893 57.307 58.200 -0.000 0.000 1.018 137 S CB 0.741 63.913 63.200 -0.046 0.000 1.021 137 S HN 0.760 nan 8.310 nan 0.000 0.483 138 D N 2.802 122.814 120.400 -0.648 0.000 2.455 138 D HA 0.131 4.767 4.640 -0.006 0.000 0.241 138 D C 1.557 177.599 176.300 -0.429 0.000 1.138 138 D CA 0.627 54.019 54.000 -1.013 0.000 0.877 138 D CB 1.027 41.687 40.800 -0.232 0.000 1.187 138 D HN 0.517 nan 8.370 nan 0.000 0.451 139 S N 3.544 119.012 115.700 -0.387 0.000 2.420 139 S HA -0.178 4.289 4.470 -0.006 0.000 0.237 139 S C 1.507 176.040 174.600 -0.112 0.000 1.023 139 S CA 0.855 58.953 58.200 -0.171 0.000 0.991 139 S CB -0.323 62.822 63.200 -0.091 0.000 0.792 139 S HN 0.624 nan 8.310 nan 0.000 0.488 140 L N 1.318 122.469 121.223 -0.121 0.000 2.685 140 L HA 0.294 4.630 4.340 -0.006 0.000 0.233 140 L C 0.226 177.159 176.870 0.106 0.000 1.173 140 L CA -0.562 54.200 54.840 -0.131 0.000 0.961 140 L CB -0.557 41.211 42.059 -0.485 0.000 1.217 140 L HN 0.177 nan 8.230 nan 0.000 0.478 141 N N 0.612 119.407 118.700 0.159 0.000 2.345 141 N HA -0.105 4.631 4.740 -0.006 0.000 0.243 141 N C 0.292 175.894 175.510 0.153 0.000 1.246 141 N CA 0.409 53.594 53.050 0.224 0.000 0.863 141 N CB 0.264 38.817 38.487 0.109 0.000 1.096 141 N HN 0.176 nan 8.380 nan 0.000 0.446 142 H N 0.957 120.064 119.070 0.060 0.000 2.852 142 H HA -0.012 4.541 4.556 -0.006 0.000 0.362 142 H C 0.968 176.279 175.328 -0.029 0.000 1.122 142 H CA 0.382 56.443 56.048 0.021 0.000 1.419 142 H CB 0.791 30.561 29.762 0.014 0.000 1.401 142 H HN 0.645 nan 8.280 nan 0.000 0.609 143 A N 3.302 125.790 122.820 -0.552 0.000 1.927 143 A HA -0.285 4.032 4.320 -0.006 0.000 0.220 143 A C 2.569 180.001 177.584 -0.253 0.000 1.185 143 A CA 2.559 54.390 52.037 -0.344 0.000 0.639 143 A CB -1.081 17.725 19.000 -0.324 0.000 0.820 143 A HN 0.840 nan 8.150 nan 0.000 0.451 144 S N -0.709 114.831 115.700 -0.267 0.000 2.399 144 S HA -0.166 4.300 4.470 -0.006 0.000 0.231 144 S C 1.979 176.370 174.600 -0.349 0.000 1.022 144 S CA 1.761 59.585 58.200 -0.626 0.000 0.983 144 S CB -0.554 62.237 63.200 -0.681 0.000 0.803 144 S HN 0.542 nan 8.310 nan 0.000 0.480 145 M N 0.722 120.230 119.600 -0.153 0.000 2.156 145 M HA 0.131 4.607 4.480 -0.006 0.000 0.264 145 M C 2.198 178.410 176.300 -0.148 0.000 1.067 145 M CA 1.264 56.474 55.300 -0.150 0.000 1.131 145 M CB -0.529 32.029 32.600 -0.070 0.000 1.368 145 M HN 0.299 nan 8.290 nan 0.000 0.416 146 I N 0.023 120.522 120.570 -0.117 0.000 2.179 146 I HA -0.277 3.889 4.170 -0.006 0.000 0.242 146 I C 2.461 178.519 176.117 -0.098 0.000 1.088 146 I CA 1.168 62.411 61.300 -0.096 0.000 1.357 146 I CB -0.532 37.421 38.000 -0.079 0.000 1.051 146 I HN 0.277 nan 8.210 nan 0.000 0.409 147 E N 0.946 121.078 120.200 -0.114 0.000 2.058 147 E HA -0.200 4.146 4.350 -0.006 0.000 0.194 147 E C 2.276 178.821 176.600 -0.092 0.000 0.997 147 E CA 1.638 57.988 56.400 -0.084 0.000 0.801 147 E CB -0.581 29.081 29.700 -0.062 0.000 0.746 147 E HN 0.600 nan 8.360 nan 0.000 0.450 148 G N 1.235 109.948 108.800 -0.144 0.000 2.418 148 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.217 148 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.217 148 G C 1.746 176.580 174.900 -0.109 0.000 1.158 148 G CA 0.595 45.616 45.100 -0.131 0.000 0.771 148 G HN 0.189 nan 8.290 nan 0.000 0.545 149 I N 0.198 120.694 120.570 -0.122 0.000 2.394 149 I HA -0.118 4.049 4.170 -0.006 0.000 0.251 149 I C 2.640 178.711 176.117 -0.076 0.000 1.136 149 I CA 1.179 62.414 61.300 -0.107 0.000 1.425 149 I CB -0.028 37.903 38.000 -0.115 0.000 1.079 149 I HN 0.161 nan 8.210 nan 0.000 0.425 150 K N -0.064 120.298 120.400 -0.063 0.000 2.242 150 K HA 0.068 4.385 4.320 -0.006 0.000 0.200 150 K C 2.041 178.624 176.600 -0.029 0.000 1.050 150 K CA -0.042 56.219 56.287 -0.043 0.000 0.981 150 K CB -0.041 32.439 32.500 -0.034 0.000 0.795 150 K HN 0.119 nan 8.250 nan 0.000 0.477 151 R N 1.389 121.873 120.500 -0.026 0.000 2.234 151 R HA -0.146 4.190 4.340 -0.006 0.000 0.241 151 R C 0.440 176.738 176.300 -0.004 0.000 1.115 151 R CA 1.594 57.688 56.100 -0.009 0.000 0.913 151 R CB -0.428 29.869 30.300 -0.006 0.000 0.911 151 R HN 0.233 nan 8.270 nan 0.000 0.430 152 N N 0.113 118.809 118.700 -0.007 0.000 2.518 152 N HA 0.197 4.933 4.740 -0.006 0.000 0.283 152 N C -0.706 174.798 175.510 -0.011 0.000 1.119 152 N CA 0.128 53.176 53.050 -0.003 0.000 0.983 152 N CB 1.406 39.893 38.487 0.000 0.000 1.139 152 N HN 0.274 nan 8.380 nan 0.000 0.465 153 A N 0.736 123.552 122.820 -0.008 0.000 2.520 153 A HA 0.515 4.831 4.320 -0.006 0.000 0.235 153 A C 0.852 178.426 177.584 -0.017 0.000 1.065 153 A CA 0.709 52.739 52.037 -0.012 0.000 0.764 153 A CB -0.308 18.688 19.000 -0.007 0.000 1.002 153 A HN 0.814 nan 8.150 nan 0.000 0.502 154 G N 1.372 110.158 108.800 -0.025 0.000 2.352 154 G HA2 0.415 4.371 3.960 -0.006 0.000 0.305 154 G HA3 0.415 4.371 3.960 -0.006 0.000 0.305 154 G C -3.368 171.501 174.900 -0.052 0.000 1.537 154 G CA -0.490 44.591 45.100 -0.031 0.000 0.959 154 G HN 0.751 nan 8.290 nan 0.000 0.668 155 P HA 0.331 nan 4.420 nan 0.000 0.268 155 P C -0.545 176.666 177.300 -0.148 0.000 1.204 155 P CA 0.141 63.183 63.100 -0.097 0.000 0.768 155 P CB 0.928 32.568 31.700 -0.099 0.000 0.842 156 K N 2.116 122.422 120.400 -0.156 0.000 2.435 156 K HA 0.706 5.022 4.320 -0.006 0.000 0.251 156 K C -0.617 175.859 176.600 -0.207 0.000 0.954 156 K CA -1.191 54.978 56.287 -0.196 0.000 0.820 156 K CB 2.165 34.589 32.500 -0.126 0.000 1.292 156 K HN 0.189 nan 8.250 nan 0.000 0.436 157 R N 2.432 122.782 120.500 -0.250 0.000 2.538 157 R HA 0.423 4.760 4.340 -0.006 0.000 0.292 157 R C -0.806 175.479 176.300 -0.024 0.000 1.008 157 R CA -0.643 55.377 56.100 -0.134 0.000 0.896 157 R CB 1.208 31.419 30.300 -0.149 0.000 1.187 157 R HN 0.712 nan 8.270 nan 0.000 0.440 158 I N 4.623 125.188 120.570 -0.007 0.000 2.304 158 I HA 0.272 4.439 4.170 -0.006 0.000 0.291 158 I C 0.116 176.257 176.117 0.040 0.000 1.018 158 I CA -0.769 60.516 61.300 -0.026 0.000 1.260 158 I CB 0.438 38.418 38.000 -0.033 0.000 1.390 158 I HN 0.418 nan 8.210 nan 0.000 0.475 159 F N 4.647 124.603 119.950 0.009 0.000 2.399 159 F HA 0.619 5.142 4.527 -0.007 0.000 0.334 159 F C 0.486 176.402 175.800 0.192 0.000 1.097 159 F CA -1.203 56.806 58.000 0.016 0.000 1.076 159 F CB 0.404 39.339 39.000 -0.109 0.000 1.162 159 F HN 0.286 nan 8.300 nan 0.000 0.495 160 R N 1.537 122.377 120.500 0.567 0.000 2.583 160 R HA -0.067 4.269 4.340 -0.006 0.000 0.274 160 R C -0.251 176.173 176.300 0.207 0.000 0.998 160 R CA -0.059 56.195 56.100 0.257 0.000 1.081 160 R CB -0.206 30.191 30.300 0.162 0.000 0.940 160 R HN 0.798 nan 8.270 nan 0.000 0.413 161 H N 3.810 122.860 119.070 -0.033 0.000 3.195 161 H HA -0.163 4.389 4.556 -0.007 0.000 0.302 161 H C 0.365 175.705 175.328 0.020 0.000 0.950 161 H CA 1.222 57.205 56.048 -0.108 0.000 1.398 161 H CB 0.133 29.765 29.762 -0.217 0.000 1.377 161 H HN 0.606 nan 8.280 nan 0.000 0.572 162 N N 1.950 120.389 118.700 -0.435 0.000 2.765 162 N HA -0.259 4.477 4.740 -0.006 0.000 0.248 162 N C -0.818 174.679 175.510 -0.021 0.000 1.063 162 N CA 1.485 54.385 53.050 -0.251 0.000 0.862 162 N CB -0.965 37.251 38.487 -0.451 0.000 1.145 162 N HN 0.727 nan 8.380 nan 0.000 0.581 163 D N 0.834 121.308 120.400 0.124 0.000 2.494 163 D HA 0.234 4.870 4.640 -0.006 0.000 0.217 163 D C 1.590 177.897 176.300 0.011 0.000 1.153 163 D CA -0.095 53.964 54.000 0.098 0.000 0.954 163 D CB 0.348 41.251 40.800 0.170 0.000 1.034 163 D HN 0.107 nan 8.370 nan 0.000 0.518 164 V N 2.655 122.511 119.914 -0.098 0.000 2.490 164 V HA -0.165 3.952 4.120 -0.006 0.000 0.250 164 V C 2.058 178.058 176.094 -0.157 0.000 1.061 164 V CA 1.716 63.888 62.300 -0.214 0.000 1.064 164 V CB -0.841 30.870 31.823 -0.187 0.000 0.670 164 V HN 0.398 nan 8.190 nan 0.000 0.461 165 A N -0.341 122.443 122.820 -0.061 0.000 1.902 165 A HA -0.250 4.067 4.320 -0.006 0.000 0.217 165 A C 2.312 179.905 177.584 0.015 0.000 1.181 165 A CA 1.961 53.982 52.037 -0.027 0.000 0.623 165 A CB -1.173 17.826 19.000 -0.001 0.000 0.818 165 A HN 0.832 nan 8.150 nan 0.000 0.443 166 H N -1.045 117.986 119.070 -0.065 0.000 2.357 166 H HA -0.105 4.448 4.556 -0.005 0.000 0.301 166 H C 2.069 177.346 175.328 -0.085 0.000 1.082 166 H CA 1.407 57.438 56.048 -0.028 0.000 1.342 166 H CB 0.017 29.815 29.762 0.060 0.000 1.389 166 H HN 0.381 nan 8.280 nan 0.000 0.511 167 L N 2.125 123.188 121.223 -0.267 0.000 2.012 167 L HA -0.225 4.111 4.340 -0.006 0.000 0.210 167 L C 2.731 179.326 176.870 -0.459 0.000 1.073 167 L CA 2.339 56.848 54.840 -0.552 0.000 0.748 167 L CB -0.739 40.716 42.059 -1.006 0.000 0.891 167 L HN 0.318 nan 8.230 nan 0.000 0.431 168 R N -0.333 119.956 120.500 -0.352 0.000 2.115 168 R HA -0.177 4.160 4.340 -0.006 0.000 0.230 168 R C 2.193 178.306 176.300 -0.311 0.000 1.111 168 R CA 1.664 57.556 56.100 -0.347 0.000 0.976 168 R CB -0.910 29.296 30.300 -0.156 0.000 0.870 168 R HN 0.676 nan 8.270 nan 0.000 0.445 169 E N 1.035 121.131 120.200 -0.172 0.000 2.106 169 E HA -0.172 4.174 4.350 -0.006 0.000 0.192 169 E C 1.978 178.501 176.600 -0.128 0.000 0.984 169 E CA 1.159 57.502 56.400 -0.094 0.000 0.806 169 E CB -0.043 29.669 29.700 0.019 0.000 0.750 169 E HN 0.518 nan 8.360 nan 0.000 0.458 170 L N 0.670 121.788 121.223 -0.176 0.000 2.027 170 L HA -0.136 4.201 4.340 -0.006 0.000 0.206 170 L C 2.744 179.541 176.870 -0.121 0.000 1.074 170 L CA 0.940 55.711 54.840 -0.116 0.000 0.745 170 L CB -0.232 41.763 42.059 -0.106 0.000 0.898 170 L HN 0.268 nan 8.230 nan 0.000 0.433 171 I N -0.577 119.761 120.570 -0.386 0.000 2.439 171 I HA -0.201 3.965 4.170 -0.006 0.000 0.251 171 I C 2.494 178.253 176.117 -0.597 0.000 1.139 171 I CA 0.982 61.911 61.300 -0.619 0.000 1.438 171 I CB 0.056 37.359 38.000 -1.163 0.000 1.085 171 I HN 0.165 nan 8.210 nan 0.000 0.427 172 A N 0.361 122.825 122.820 -0.593 0.000 2.067 172 A HA 0.002 4.319 4.320 -0.006 0.000 0.219 172 A C 2.318 179.852 177.584 -0.083 0.000 1.158 172 A CA 1.324 53.187 52.037 -0.289 0.000 0.661 172 A CB -0.651 18.278 19.000 -0.117 0.000 0.801 172 A HN 0.511 nan 8.150 nan 0.000 0.452 173 A N -0.616 122.153 122.820 -0.085 0.000 2.072 173 A HA 0.121 4.438 4.320 -0.006 0.000 0.216 173 A C 0.545 178.129 177.584 0.000 0.000 1.156 173 A CA 0.352 52.376 52.037 -0.022 0.000 0.701 173 A CB -0.101 18.891 19.000 -0.013 0.000 0.816 173 A HN 0.398 nan 8.150 nan 0.000 0.458 174 D N 0.656 121.057 120.400 0.002 0.000 2.329 174 D HA 0.235 4.872 4.640 -0.006 0.000 0.246 174 D C -0.388 175.936 176.300 0.041 0.000 1.111 174 D CA -0.261 53.762 54.000 0.037 0.000 0.941 174 D CB 0.591 41.450 40.800 0.097 0.000 1.169 174 D HN 0.214 nan 8.370 nan 0.000 0.441 175 D N 0.948 121.373 120.400 0.041 0.000 2.520 175 D HA -0.027 4.609 4.640 -0.006 0.000 0.243 175 D C -1.806 174.526 176.300 0.053 0.000 1.160 175 D CA -0.876 53.148 54.000 0.040 0.000 0.877 175 D CB 0.863 41.681 40.800 0.032 0.000 1.150 175 D HN -0.024 nan 8.370 nan 0.000 0.494 176 P HA 0.068 nan 4.420 nan 0.000 0.242 176 P C 0.354 177.684 177.300 0.051 0.000 1.197 176 P CA 0.494 63.636 63.100 0.070 0.000 0.765 176 P CB 0.326 32.068 31.700 0.069 0.000 0.936 177 A N -0.674 122.170 122.820 0.040 0.000 2.220 177 A HA 0.482 4.798 4.320 -0.006 0.000 0.211 177 A C 1.263 178.866 177.584 0.031 0.000 1.176 177 A CA 0.148 52.203 52.037 0.030 0.000 0.834 177 A CB -0.571 18.444 19.000 0.025 0.000 0.868 177 A HN 0.215 nan 8.150 nan 0.000 0.488 178 A N 1.672 124.516 122.820 0.039 0.000 2.401 178 A HA 0.548 4.864 4.320 -0.006 0.000 0.259 178 A C -2.429 175.177 177.584 0.036 0.000 1.103 178 A CA -1.338 50.723 52.037 0.040 0.000 0.789 178 A CB -0.277 18.750 19.000 0.045 0.000 1.035 178 A HN 0.227 nan 8.150 nan 0.000 0.491 179 P HA 0.206 nan 4.420 nan 0.000 0.268 179 P C -0.755 176.554 177.300 0.015 0.000 1.204 179 P CA 0.320 63.405 63.100 -0.024 0.000 0.768 179 P CB 0.451 32.129 31.700 -0.038 0.000 0.842 180 K N 2.203 122.612 120.400 0.015 0.000 2.371 180 K HA 0.691 5.007 4.320 -0.006 0.000 0.251 180 K C -0.836 175.819 176.600 0.092 0.000 0.934 180 K CA -0.918 55.452 56.287 0.138 0.000 0.798 180 K CB 2.312 34.929 32.500 0.196 0.000 1.204 180 K HN 0.398 nan 8.250 nan 0.000 0.427 181 L N 3.409 124.741 121.223 0.182 0.000 2.431 181 L HA 0.596 4.932 4.340 -0.006 0.000 0.266 181 L C -1.672 175.362 176.870 0.275 0.000 0.978 181 L CA -0.737 54.196 54.840 0.155 0.000 0.822 181 L CB 1.419 43.538 42.059 0.099 0.000 1.310 181 L HN 0.622 nan 8.230 nan 0.000 0.409 182 I N 4.566 125.280 120.570 0.240 0.000 2.378 182 I HA 0.675 4.841 4.170 -0.006 0.000 0.291 182 I C -0.065 176.288 176.117 0.393 0.000 0.992 182 I CA -0.510 60.972 61.300 0.303 0.000 1.154 182 I CB 1.833 39.906 38.000 0.122 0.000 1.315 182 I HN 0.714 nan 8.210 nan 0.000 0.448 183 A N 7.332 130.400 122.820 0.413 0.000 2.330 183 A HA 0.904 5.221 4.320 -0.006 0.000 0.313 183 A C -0.884 176.998 177.584 0.497 0.000 1.124 183 A CA -0.349 51.909 52.037 0.368 0.000 0.774 183 A CB 0.757 19.790 19.000 0.055 0.000 1.198 183 A HN 0.667 nan 8.150 nan 0.000 0.465 184 F N -0.261 119.817 119.950 0.212 0.000 2.745 184 F HA 0.778 5.301 4.527 -0.006 0.000 0.316 184 F C -0.740 175.106 175.800 0.077 0.000 1.155 184 F CA -1.129 57.006 58.000 0.225 0.000 0.937 184 F CB 0.811 40.002 39.000 0.318 0.000 1.361 184 F HN 0.476 nan 8.300 nan 0.000 0.472 185 E N 0.153 120.297 120.200 -0.094 0.000 2.221 185 E HA 0.410 4.757 4.350 -0.006 0.000 0.268 185 E C -0.093 176.267 176.600 -0.399 0.000 0.933 185 E CA -0.298 55.781 56.400 -0.537 0.000 0.809 185 E CB 2.081 31.164 29.700 -1.027 0.000 1.190 185 E HN 0.750 nan 8.360 nan 0.000 0.406 186 S N 0.544 116.053 115.700 -0.319 0.000 2.388 186 S HA 0.023 4.489 4.470 -0.006 0.000 0.223 186 S C 0.785 175.282 174.600 -0.172 0.000 1.034 186 S CA 0.061 58.199 58.200 -0.102 0.000 0.963 186 S CB 0.245 63.420 63.200 -0.042 0.000 0.827 186 S HN 0.221 nan 8.310 nan 0.000 0.481 187 V N 1.954 121.683 119.914 -0.309 0.000 2.483 187 V HA 0.428 4.544 4.120 -0.006 0.000 0.297 187 V C -1.498 174.374 176.094 -0.370 0.000 1.027 187 V CA -0.976 61.084 62.300 -0.400 0.000 0.855 187 V CB 1.002 32.591 31.823 -0.391 0.000 0.995 187 V HN 0.377 nan 8.190 nan 0.000 0.424 188 Y N 2.887 123.089 120.300 -0.164 0.000 2.393 188 Y HA 0.150 4.697 4.550 -0.005 0.000 0.338 188 Y C 1.940 177.700 175.900 -0.233 0.000 1.029 188 Y CA 0.367 58.398 58.100 -0.116 0.000 1.239 188 Y CB 1.516 39.936 38.460 -0.066 0.000 1.170 188 Y HN 0.839 nan 8.280 nan 0.000 0.515 189 S N 2.149 117.726 115.700 -0.205 0.000 2.374 189 S HA -0.246 4.220 4.470 -0.006 0.000 0.227 189 S C 1.581 176.023 174.600 -0.263 0.000 1.037 189 S CA 1.500 59.377 58.200 -0.538 0.000 1.024 189 S CB -0.112 62.706 63.200 -0.636 0.000 0.861 189 S HN 0.680 nan 8.310 nan 0.000 0.456 190 M N 1.058 120.591 119.600 -0.113 0.000 2.545 190 M HA 0.203 4.679 4.480 -0.006 0.000 0.264 190 M C 1.076 177.343 176.300 -0.054 0.000 1.155 190 M CA 0.839 56.096 55.300 -0.072 0.000 1.162 190 M CB -1.122 31.453 32.600 -0.041 0.000 1.330 190 M HN 0.199 nan 8.290 nan 0.000 0.479 191 D N 0.391 120.753 120.400 -0.063 0.000 2.249 191 D HA 0.128 4.764 4.640 -0.006 0.000 0.205 191 D C 1.420 177.719 176.300 -0.002 0.000 0.962 191 D CA 1.271 55.250 54.000 -0.035 0.000 0.860 191 D CB 0.048 40.768 40.800 -0.133 0.000 0.955 191 D HN 0.505 nan 8.370 nan 0.000 0.505 192 G N 1.679 110.424 108.800 -0.092 0.000 2.147 192 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.244 192 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.244 192 G C -0.153 174.619 174.900 -0.214 0.000 1.005 192 G CA 0.554 45.553 45.100 -0.169 0.000 0.713 192 G HN 0.442 nan 8.290 nan 0.000 0.515 193 D N -0.423 119.851 120.400 -0.211 0.000 2.388 193 D HA 0.663 5.299 4.640 -0.006 0.000 0.254 193 D C -0.042 176.123 176.300 -0.224 0.000 1.111 193 D CA -1.079 52.797 54.000 -0.208 0.000 0.993 193 D CB 0.555 41.090 40.800 -0.442 0.000 1.118 193 D HN 0.017 nan 8.370 nan 0.000 0.502 194 F N -0.852 119.160 119.950 0.102 0.000 2.450 194 F HA 0.529 5.052 4.527 -0.006 0.000 0.332 194 F C 1.294 177.209 175.800 0.192 0.000 1.093 194 F CA -0.777 57.289 58.000 0.111 0.000 1.003 194 F CB 1.896 40.922 39.000 0.042 0.000 1.151 194 F HN 0.400 nan 8.300 nan 0.000 0.474 195 G N 2.037 111.078 108.800 0.402 0.000 2.432 195 G HA2 0.434 4.390 3.960 -0.006 0.000 0.257 195 G HA3 0.434 4.390 3.960 -0.006 0.000 0.257 195 G C -2.584 172.484 174.900 0.280 0.000 1.238 195 G CA -1.375 43.980 45.100 0.426 0.000 0.838 195 G HN 0.389 nan 8.290 nan 0.000 0.547 196 P HA 0.176 nan 4.420 nan 0.000 0.244 196 P C 1.150 178.438 177.300 -0.020 0.000 1.769 196 P CA -0.337 62.788 63.100 0.042 0.000 1.102 196 P CB 0.317 32.000 31.700 -0.028 0.000 1.937 197 I N 1.597 122.227 120.570 0.100 0.000 2.118 197 I HA -0.340 3.827 4.170 -0.006 0.000 0.241 197 I C 2.518 178.633 176.117 -0.003 0.000 1.070 197 I CA 1.837 63.209 61.300 0.120 0.000 1.327 197 I CB -0.386 37.748 38.000 0.225 0.000 1.034 197 I HN 0.185 nan 8.210 nan 0.000 0.405 198 K N 1.300 121.702 120.400 0.003 0.000 2.026 198 K HA -0.229 4.088 4.320 -0.006 0.000 0.208 198 K C 1.968 178.529 176.600 -0.065 0.000 1.048 198 K CA 1.756 58.030 56.287 -0.021 0.000 0.929 198 K CB -0.148 32.349 32.500 -0.003 0.000 0.713 198 K HN 0.231 nan 8.250 nan 0.000 0.439 199 E N 0.125 120.275 120.200 -0.084 0.000 2.077 199 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 199 E C 1.962 178.456 176.600 -0.177 0.000 0.989 199 E CA 1.692 58.024 56.400 -0.114 0.000 0.800 199 E CB -0.085 29.551 29.700 -0.106 0.000 0.746 199 E HN 0.351 nan 8.360 nan 0.000 0.452 200 I N 0.236 120.645 120.570 -0.268 0.000 2.179 200 I HA -0.342 3.824 4.170 -0.006 0.000 0.242 200 I C 2.393 178.361 176.117 -0.248 0.000 1.088 200 I CA 0.646 61.716 61.300 -0.383 0.000 1.357 200 I CB -0.301 37.246 38.000 -0.755 0.000 1.051 200 I HN 0.288 nan 8.210 nan 0.000 0.409 201 C N 0.786 119.982 119.300 -0.173 0.000 2.398 201 C HA -0.223 4.234 4.460 -0.006 0.000 0.276 201 C C 2.483 177.419 174.990 -0.091 0.000 1.222 201 C CA 1.040 59.999 59.018 -0.098 0.000 1.746 201 C CB -1.118 26.581 27.740 -0.068 0.000 2.039 201 C HN 0.536 nan 8.230 nan 0.000 0.470 202 D N 0.651 120.997 120.400 -0.090 0.000 2.104 202 D HA -0.104 4.532 4.640 -0.006 0.000 0.194 202 D C 1.871 178.130 176.300 -0.068 0.000 0.994 202 D CA 1.238 55.193 54.000 -0.075 0.000 0.830 202 D CB -0.452 40.307 40.800 -0.068 0.000 0.959 202 D HN 0.458 nan 8.370 nan 0.000 0.452 203 I N 1.143 121.668 120.570 -0.075 0.000 2.163 203 I HA -0.287 3.879 4.170 -0.006 0.000 0.243 203 I C 2.476 178.611 176.117 0.030 0.000 1.085 203 I CA 1.222 62.516 61.300 -0.009 0.000 1.347 203 I CB -0.218 37.712 38.000 -0.115 0.000 1.044 203 I HN -0.070 nan 8.210 nan 0.000 0.408 204 A N 0.165 122.951 122.820 -0.057 0.000 1.883 204 A HA -0.309 4.007 4.320 -0.006 0.000 0.217 204 A C 2.332 179.900 177.584 -0.027 0.000 1.186 204 A CA 2.219 54.231 52.037 -0.041 0.000 0.624 204 A CB -0.771 18.197 19.000 -0.053 0.000 0.822 204 A HN 0.525 nan 8.150 nan 0.000 0.444 205 E N -0.499 119.671 120.200 -0.051 0.000 2.077 205 E HA -0.243 4.103 4.350 -0.006 0.000 0.193 205 E C 2.045 178.586 176.600 -0.098 0.000 0.989 205 E CA 1.306 57.668 56.400 -0.064 0.000 0.800 205 E CB -0.175 29.487 29.700 -0.064 0.000 0.746 205 E HN 0.745 nan 8.360 nan 0.000 0.452 206 E N -0.821 119.297 120.200 -0.136 0.000 2.110 206 E HA -0.164 4.182 4.350 -0.006 0.000 0.193 206 E C 0.967 177.285 176.600 -0.470 0.000 0.988 206 E CA 0.948 57.163 56.400 -0.309 0.000 0.804 206 E CB 0.011 29.484 29.700 -0.379 0.000 0.745 206 E HN 0.312 nan 8.360 nan 0.000 0.458 207 F N -0.635 119.248 119.950 -0.112 0.000 2.664 207 F HA 0.317 4.841 4.527 -0.005 0.000 0.303 207 F C 1.117 176.859 175.800 -0.096 0.000 1.092 207 F CA 0.418 58.350 58.000 -0.113 0.000 1.305 207 F CB 1.227 40.129 39.000 -0.163 0.000 1.054 207 F HN 0.085 nan 8.300 nan 0.000 0.565 208 G N 1.383 110.189 108.800 0.009 0.000 2.272 208 G HA2 -0.053 3.903 3.960 -0.006 0.000 0.280 208 G HA3 -0.053 3.903 3.960 -0.006 0.000 0.280 208 G C 0.027 174.919 174.900 -0.014 0.000 1.067 208 G CA 0.068 45.160 45.100 -0.013 0.000 0.902 208 G HN 0.659 nan 8.290 nan 0.000 0.500 209 A N -0.378 122.435 122.820 -0.011 0.000 2.325 209 A HA 0.865 5.181 4.320 -0.006 0.000 0.333 209 A C 0.517 178.085 177.584 -0.026 0.000 1.155 209 A CA -0.730 51.296 52.037 -0.019 0.000 0.814 209 A CB 1.005 19.990 19.000 -0.025 0.000 1.206 209 A HN 0.781 nan 8.150 nan 0.000 0.482 210 L N 1.268 122.472 121.223 -0.032 0.000 2.439 210 L HA 0.368 4.704 4.340 -0.006 0.000 0.269 210 L C 0.731 177.638 176.870 0.063 0.000 1.179 210 L CA -0.137 54.700 54.840 -0.005 0.000 0.828 210 L CB 1.017 43.063 42.059 -0.022 0.000 1.106 210 L HN 0.856 nan 8.230 nan 0.000 0.467 211 T N -0.897 113.699 114.554 0.070 0.000 2.797 211 T HA 0.424 4.770 4.350 -0.006 0.000 0.279 211 T C -0.953 173.821 174.700 0.124 0.000 0.991 211 T CA -0.625 61.562 62.100 0.146 0.000 0.979 211 T CB 1.327 70.275 68.868 0.134 0.000 0.943 211 T HN 0.377 nan 8.240 nan 0.000 0.444 212 Y N 3.234 123.552 120.300 0.030 0.000 2.332 212 Y HA 0.646 5.192 4.550 -0.006 0.000 0.326 212 Y C -1.201 174.513 175.900 -0.311 0.000 0.978 212 Y CA -1.679 56.352 58.100 -0.115 0.000 1.205 212 Y CB 0.944 39.382 38.460 -0.035 0.000 1.131 212 Y HN 0.877 nan 8.280 nan 0.000 0.462 213 I N 6.013 126.213 120.570 -0.617 0.000 2.404 213 I HA 0.252 4.418 4.170 -0.006 0.000 0.293 213 I C -0.988 174.789 176.117 -0.566 0.000 0.992 213 I CA -0.648 60.152 61.300 -0.834 0.000 1.149 213 I CB 0.928 38.323 38.000 -1.009 0.000 1.315 213 I HN 0.602 nan 8.210 nan 0.000 0.446 214 D N 7.426 127.594 120.400 -0.387 0.000 2.347 214 D HA 0.136 4.772 4.640 -0.006 0.000 0.235 214 D C -0.129 176.033 176.300 -0.229 0.000 1.149 214 D CA 0.114 53.966 54.000 -0.247 0.000 0.850 214 D CB 1.055 41.767 40.800 -0.148 0.000 1.061 214 D HN 0.512 nan 8.370 nan 0.000 0.487 215 E N 3.091 123.213 120.200 -0.131 0.000 2.585 215 E HA 0.060 4.406 4.350 -0.006 0.000 0.206 215 E C 1.516 178.098 176.600 -0.029 0.000 1.007 215 E CA -0.160 56.226 56.400 -0.024 0.000 1.028 215 E CB 1.050 30.850 29.700 0.167 0.000 1.087 215 E HN 0.345 nan 8.360 nan 0.000 0.455 216 V N 0.822 120.656 119.914 -0.132 0.000 2.380 216 V HA -0.238 3.878 4.120 -0.006 0.000 0.251 216 V C 1.494 177.436 176.094 -0.253 0.000 1.063 216 V CA 1.553 63.718 62.300 -0.224 0.000 1.055 216 V CB -0.453 31.160 31.823 -0.350 0.000 0.657 216 V HN 0.483 nan 8.190 nan 0.000 0.455 217 H N -1.392 117.685 119.070 0.012 0.000 2.568 217 H HA 0.527 5.079 4.556 -0.006 0.000 0.302 217 H C 1.183 176.570 175.328 0.098 0.000 1.065 217 H CA 0.759 56.872 56.048 0.109 0.000 1.140 217 H CB 0.496 30.302 29.762 0.074 0.000 1.474 217 H HN 0.471 nan 8.280 nan 0.000 0.545 218 A N 0.424 123.323 122.820 0.131 0.000 1.895 218 A HA 0.102 4.418 4.320 -0.006 0.000 0.198 218 A C 0.911 178.607 177.584 0.187 0.000 1.709 218 A CA 0.205 52.373 52.037 0.218 0.000 1.194 218 A CB -0.109 18.957 19.000 0.111 0.000 1.260 218 A HN 0.097 nan 8.150 nan 0.000 0.441 219 V N -1.028 118.948 119.914 0.103 0.000 2.788 219 V HA 0.488 4.604 4.120 -0.006 0.000 0.307 219 V C 1.358 177.300 176.094 -0.252 0.000 1.069 219 V CA 0.591 62.928 62.300 0.063 0.000 1.173 219 V CB -0.004 31.975 31.823 0.261 0.000 0.925 219 V HN 1.995 nan 8.190 nan 0.000 0.492 220 G N 2.975 111.625 108.800 -0.250 0.000 2.284 220 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.247 220 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.247 220 G C 0.515 175.295 174.900 -0.199 0.000 1.012 220 G CA 0.772 45.647 45.100 -0.375 0.000 0.618 220 G HN 0.774 nan 8.290 nan 0.000 0.521 221 M N -1.302 118.195 119.600 -0.173 0.000 2.379 221 M HA 0.433 4.909 4.480 -0.006 0.000 0.265 221 M C 0.067 176.069 176.300 -0.496 0.000 1.095 221 M CA 0.377 55.471 55.300 -0.343 0.000 1.075 221 M CB 0.868 33.163 32.600 -0.507 0.000 1.443 221 M HN 0.170 nan 8.290 nan 0.000 0.519 222 Y N 0.188 120.477 120.300 -0.019 0.000 2.545 222 Y HA 0.666 5.213 4.550 -0.006 0.000 0.348 222 Y C 0.562 176.480 175.900 0.029 0.000 1.002 222 Y CA -0.994 57.127 58.100 0.035 0.000 1.039 222 Y CB 1.759 40.283 38.460 0.108 0.000 1.271 222 Y HN 0.224 nan 8.280 nan 0.000 0.467 223 G N 2.182 111.082 108.800 0.166 0.000 2.716 223 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.686 223 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.686 223 G C -2.276 172.640 174.900 0.027 0.000 1.337 223 G CA -0.769 44.386 45.100 0.092 0.000 0.829 223 G HN 0.457 nan 8.290 nan 0.000 0.599 224 P HA -0.070 nan 4.420 nan 0.000 0.225 224 P C 1.185 178.461 177.300 -0.040 0.000 1.148 224 P CA 1.154 64.242 63.100 -0.019 0.000 0.779 224 P CB 0.109 31.799 31.700 -0.016 0.000 0.780 225 R N -1.644 118.834 120.500 -0.036 0.000 2.508 225 R HA 0.363 4.700 4.340 -0.006 0.000 0.300 225 R C 1.113 177.391 176.300 -0.037 0.000 0.970 225 R CA 0.498 56.565 56.100 -0.055 0.000 1.102 225 R CB 0.111 30.370 30.300 -0.067 0.000 1.246 225 R HN 0.102 nan 8.270 nan 0.000 0.539 226 G N 0.669 109.459 108.800 -0.016 0.000 2.148 226 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.254 226 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.254 226 G C 0.808 175.731 174.900 0.038 0.000 0.981 226 G CA 0.292 45.398 45.100 0.011 0.000 0.670 226 G HN 0.416 nan 8.290 nan 0.000 0.528 227 A N -0.513 122.300 122.820 -0.012 0.000 2.206 227 A HA 0.600 4.917 4.320 -0.006 0.000 0.211 227 A C 2.111 179.735 177.584 0.066 0.000 1.158 227 A CA 1.946 53.923 52.037 -0.100 0.000 0.761 227 A CB -0.259 18.611 19.000 -0.218 0.000 0.801 227 A HN 2.652 nan 8.150 nan 0.000 0.473 228 G N -2.525 106.367 108.800 0.155 0.000 2.422 228 G HA2 -0.006 3.950 3.960 -0.006 0.000 0.607 228 G HA3 -0.006 3.950 3.960 -0.006 0.000 0.607 228 G C 0.445 175.495 174.900 0.250 0.000 1.270 228 G CA -0.371 44.875 45.100 0.243 0.000 0.992 228 G HN 0.504 nan 8.290 nan 0.000 0.499 229 V N 0.943 120.988 119.914 0.218 0.000 2.515 229 V HA 0.065 4.182 4.120 -0.006 0.000 0.250 229 V C 3.296 179.504 176.094 0.190 0.000 1.058 229 V CA 3.265 65.672 62.300 0.177 0.000 1.064 229 V CB -1.065 30.836 31.823 0.131 0.000 0.675 229 V HN 1.640 nan 8.190 nan 0.000 0.461 230 A N -0.469 122.496 122.820 0.241 0.000 1.933 230 A HA -0.244 4.072 4.320 -0.006 0.000 0.218 230 A C 2.306 180.025 177.584 0.226 0.000 1.175 230 A CA 1.844 54.034 52.037 0.255 0.000 0.628 230 A CB -0.435 18.785 19.000 0.366 0.000 0.814 230 A HN 0.574 nan 8.150 nan 0.000 0.444 231 E N -0.401 119.925 120.200 0.211 0.000 2.077 231 E HA -0.221 4.125 4.350 -0.006 0.000 0.193 231 E C 2.333 179.006 176.600 0.122 0.000 0.989 231 E CA 0.880 57.367 56.400 0.145 0.000 0.800 231 E CB -0.193 29.564 29.700 0.094 0.000 0.746 231 E HN 0.496 nan 8.360 nan 0.000 0.452 232 R N 0.649 121.230 120.500 0.136 0.000 2.091 232 R HA -0.159 4.178 4.340 -0.006 0.000 0.238 232 R C 0.730 177.083 176.300 0.089 0.000 1.136 232 R CA 1.802 57.972 56.100 0.117 0.000 0.959 232 R CB -0.107 30.288 30.300 0.158 0.000 0.856 232 R HN 0.149 nan 8.270 nan 0.000 0.437 233 D N -1.137 119.323 120.400 0.099 0.000 2.339 233 D HA 0.118 4.754 4.640 -0.006 0.000 0.217 233 D C 0.611 176.970 176.300 0.098 0.000 1.050 233 D CA 0.821 54.870 54.000 0.082 0.000 0.856 233 D CB 0.396 41.245 40.800 0.083 0.000 0.922 233 D HN 0.464 nan 8.370 nan 0.000 0.518 234 G N 1.338 110.208 108.800 0.117 0.000 2.295 234 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.287 234 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.287 234 G C 0.603 175.633 174.900 0.218 0.000 1.055 234 G CA 0.157 45.341 45.100 0.140 0.000 0.922 234 G HN 0.429 nan 8.290 nan 0.000 0.503 235 L N -1.131 120.218 121.223 0.211 0.000 3.016 235 L HA 0.354 4.690 4.340 -0.006 0.000 0.267 235 L C 2.623 179.598 176.870 0.176 0.000 1.182 235 L CA -0.306 54.633 54.840 0.165 0.000 0.997 235 L CB -0.060 42.058 42.059 0.098 0.000 1.354 235 L HN 0.335 nan 8.230 nan 0.000 0.569 236 M N 0.388 120.172 119.600 0.307 0.000 2.202 236 M HA -0.196 4.280 4.480 -0.006 0.000 0.262 236 M C 2.362 178.865 176.300 0.337 0.000 1.063 236 M CA 1.663 57.202 55.300 0.399 0.000 1.097 236 M CB -0.484 32.317 32.600 0.336 0.000 1.382 236 M HN 0.496 nan 8.290 nan 0.000 0.413 237 H N -0.561 118.604 119.070 0.158 0.000 2.524 237 H HA 0.018 4.571 4.556 -0.006 0.000 0.282 237 H C 1.219 176.603 175.328 0.093 0.000 1.016 237 H CA 0.666 56.785 56.048 0.117 0.000 1.270 237 H CB -0.437 29.371 29.762 0.077 0.000 1.394 237 H HN 0.368 nan 8.280 nan 0.000 0.568 238 R N 0.607 120.855 120.500 -0.419 0.000 2.317 238 R HA 0.213 4.549 4.340 -0.006 0.000 0.208 238 R C -0.009 176.218 176.300 -0.121 0.000 0.914 238 R CA -0.162 55.747 56.100 -0.318 0.000 1.060 238 R CB 0.677 30.750 30.300 -0.379 0.000 1.015 238 R HN 0.199 nan 8.270 nan 0.000 0.498 239 I N 1.599 122.123 120.570 -0.076 0.000 2.331 239 I HA 0.056 4.222 4.170 -0.006 0.000 0.292 239 I C 1.023 177.075 176.117 -0.109 0.000 0.998 239 I CA -0.303 60.897 61.300 -0.166 0.000 1.267 239 I CB 1.491 39.190 38.000 -0.503 0.000 1.386 239 I HN -0.079 nan 8.210 nan 0.000 0.476 240 D N 5.618 125.958 120.400 -0.100 0.000 2.120 240 D HA 0.119 4.756 4.640 -0.006 0.000 0.202 240 D C 0.502 176.776 176.300 -0.044 0.000 0.972 240 D CA 1.592 55.574 54.000 -0.031 0.000 0.837 240 D CB 0.778 41.581 40.800 0.006 0.000 0.989 240 D HN 0.362 nan 8.370 nan 0.000 0.469 241 I N 0.355 120.822 120.570 -0.172 0.000 2.499 241 I HA 0.218 4.385 4.170 -0.006 0.000 0.288 241 I C -0.975 174.804 176.117 -0.563 0.000 1.048 241 I CA -0.723 60.439 61.300 -0.230 0.000 1.062 241 I CB 2.113 40.014 38.000 -0.165 0.000 1.238 241 I HN -0.290 nan 8.210 nan 0.000 0.426 242 F N 4.826 124.546 119.950 -0.384 0.000 2.399 242 F HA 0.385 4.909 4.527 -0.006 0.000 0.334 242 F C 0.546 176.061 175.800 -0.476 0.000 1.097 242 F CA -0.319 57.389 58.000 -0.486 0.000 1.076 242 F CB 1.215 39.827 39.000 -0.647 0.000 1.162 242 F HN 0.427 nan 8.300 nan 0.000 0.495 243 N N 1.525 120.009 118.700 -0.359 0.000 2.321 243 N HA 0.662 5.399 4.740 -0.006 0.000 0.299 243 N C -0.878 174.406 175.510 -0.376 0.000 1.048 243 N CA -0.170 52.673 53.050 -0.346 0.000 0.836 243 N CB 2.025 40.319 38.487 -0.321 0.000 1.269 243 N HN 0.798 nan 8.380 nan 0.000 0.486 244 G N 0.063 108.360 108.800 -0.838 0.000 2.725 244 G HA2 0.487 4.443 3.960 -0.006 0.000 0.288 244 G HA3 0.487 4.443 3.960 -0.006 0.000 0.288 244 G C -1.506 172.912 174.900 -0.803 0.000 1.399 244 G CA -0.329 44.257 45.100 -0.858 0.000 0.859 244 G HN 0.475 nan 8.290 nan 0.000 0.479 245 T N -0.663 113.709 114.554 -0.303 0.000 2.908 245 T HA 0.479 4.825 4.350 -0.006 0.000 0.290 245 T C -0.020 174.796 174.700 0.193 0.000 1.034 245 T CA -0.506 61.526 62.100 -0.114 0.000 1.010 245 T CB 1.342 70.128 68.868 -0.136 0.000 1.068 245 T HN 0.139 nan 8.240 nan 0.000 0.481 246 L N 3.162 124.499 121.223 0.191 0.000 2.640 246 L HA 0.503 4.839 4.340 -0.006 0.000 0.230 246 L C 2.012 179.006 176.870 0.206 0.000 1.123 246 L CA 0.557 55.570 54.840 0.289 0.000 0.900 246 L CB -0.430 41.753 42.059 0.207 0.000 1.146 246 L HN 0.830 nan 8.230 nan 0.000 0.484 247 A N -1.597 121.275 122.820 0.087 0.000 2.308 247 A HA 0.148 4.464 4.320 -0.006 0.000 0.217 247 A C 1.740 179.345 177.584 0.036 0.000 1.216 247 A CA 0.304 52.383 52.037 0.070 0.000 0.864 247 A CB 0.117 19.118 19.000 0.002 0.000 0.902 247 A HN 0.244 nan 8.150 nan 0.000 0.499 248 K N -0.877 119.531 120.400 0.013 0.000 4.259 248 K HA 0.488 4.804 4.320 -0.006 0.000 0.182 248 K C 2.059 178.661 176.600 0.004 0.000 1.151 248 K CA 0.337 56.595 56.287 -0.048 0.000 1.809 248 K CB -0.334 32.123 32.500 -0.072 0.000 2.506 248 K HN 0.091 nan 8.250 nan 0.000 0.516 249 A N 1.002 123.848 122.820 0.043 0.000 1.948 249 A HA -0.192 4.124 4.320 -0.006 0.000 0.220 249 A C 2.006 179.541 177.584 -0.081 0.000 1.177 249 A CA 1.749 53.770 52.037 -0.027 0.000 0.636 249 A CB -0.982 17.909 19.000 -0.182 0.000 0.815 249 A HN 0.444 nan 8.150 nan 0.000 0.449 250 Y N -0.769 119.594 120.300 0.105 0.000 2.497 250 Y HA 0.209 4.756 4.550 -0.006 0.000 0.292 250 Y C 2.149 178.099 175.900 0.084 0.000 1.137 250 Y CA 0.281 58.434 58.100 0.089 0.000 1.285 250 Y CB -0.748 37.766 38.460 0.090 0.000 0.991 250 Y HN 0.491 nan 8.280 nan 0.000 0.556 251 G N -0.851 108.066 108.800 0.195 0.000 2.155 251 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.257 251 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.257 251 G C 0.486 175.481 174.900 0.158 0.000 0.983 251 G CA 0.559 45.754 45.100 0.157 0.000 0.676 251 G HN 0.275 nan 8.290 nan 0.000 0.528 252 V N -1.588 118.434 119.914 0.180 0.000 6.522 252 V HA 0.932 5.049 4.120 -0.006 0.000 0.165 252 V C 0.213 176.470 176.094 0.273 0.000 1.400 252 V CA 0.514 62.925 62.300 0.184 0.000 1.067 252 V CB 0.412 32.328 31.823 0.154 0.000 2.145 252 V HN 0.546 nan 8.190 nan 0.000 0.311 253 F N -0.707 119.287 119.950 0.074 0.000 2.693 253 F HA 0.705 5.229 4.527 -0.006 0.000 0.309 253 F C -0.029 175.831 175.800 0.100 0.000 1.129 253 F CA 0.370 58.412 58.000 0.071 0.000 0.948 253 F CB 1.554 40.583 39.000 0.048 0.000 1.315 253 F HN 0.899 nan 8.300 nan 0.000 0.447 254 G N 1.119 109.500 108.800 -0.698 0.000 2.663 254 G HA2 0.469 4.425 3.960 -0.006 0.000 0.686 254 G HA3 0.469 4.425 3.960 -0.006 0.000 0.686 254 G C -0.870 173.960 174.900 -0.117 0.000 1.288 254 G CA -0.292 44.613 45.100 -0.325 0.000 0.836 254 G HN 1.698 nan 8.290 nan 0.000 0.584 255 G N -1.213 107.602 108.800 0.025 0.000 2.949 255 G HA2 1.153 5.110 3.960 -0.006 0.000 0.285 255 G HA3 1.153 5.110 3.960 -0.006 0.000 0.285 255 G C -0.916 174.150 174.900 0.276 0.000 1.395 255 G CA 0.304 45.429 45.100 0.042 0.000 0.901 255 G HN 2.262 nan 8.290 nan 0.000 0.519 256 Y N -1.873 118.541 120.300 0.190 0.000 2.713 256 Y HA 0.739 5.286 4.550 -0.006 0.000 0.335 256 Y C -0.968 175.053 175.900 0.202 0.000 1.222 256 Y CA -1.872 56.391 58.100 0.271 0.000 1.061 256 Y CB 0.878 39.447 38.460 0.180 0.000 1.314 256 Y HN 0.852 nan 8.280 nan 0.000 0.453 257 I N 0.467 121.362 120.570 0.541 0.000 2.740 257 I HA 1.061 5.227 4.170 -0.006 0.000 0.303 257 I C -1.022 175.314 176.117 0.366 0.000 1.044 257 I CA -1.254 60.259 61.300 0.356 0.000 1.064 257 I CB 2.298 40.438 38.000 0.234 0.000 1.249 257 I HN 0.997 nan 8.210 nan 0.000 0.433 258 A N 3.936 126.909 122.820 0.255 0.000 2.393 258 A HA 1.015 5.331 4.320 -0.006 0.000 0.306 258 A C -0.489 177.184 177.584 0.148 0.000 1.050 258 A CA 0.059 52.194 52.037 0.163 0.000 0.724 258 A CB 1.428 20.500 19.000 0.119 0.000 1.248 258 A HN 1.624 nan 8.150 nan 0.000 0.424 259 A N 0.657 123.548 122.820 0.118 0.000 2.457 259 A HA 0.801 5.117 4.320 -0.006 0.000 0.305 259 A C 0.090 177.726 177.584 0.087 0.000 1.110 259 A CA 0.156 52.258 52.037 0.109 0.000 0.616 259 A CB -0.371 18.686 19.000 0.096 0.000 1.371 259 A HN 2.332 nan 8.150 nan 0.000 0.525 260 S N 0.089 115.839 115.700 0.083 0.000 2.584 260 S HA 0.469 4.935 4.470 -0.006 0.000 0.270 260 S C 1.390 176.022 174.600 0.053 0.000 1.346 260 S CA 0.400 58.640 58.200 0.067 0.000 1.018 260 S CB 1.069 64.311 63.200 0.070 0.000 0.899 260 S HN 2.249 nan 8.310 nan 0.000 0.542 261 A N 2.572 125.416 122.820 0.039 0.000 1.917 261 A HA -0.165 4.151 4.320 -0.006 0.000 0.219 261 A C 2.422 180.023 177.584 0.028 0.000 1.182 261 A CA 1.728 53.781 52.037 0.026 0.000 0.633 261 A CB -0.837 18.174 19.000 0.019 0.000 0.819 261 A HN 0.925 nan 8.150 nan 0.000 0.448 262 R N -1.978 118.546 120.500 0.040 0.000 2.080 262 R HA -0.189 4.147 4.340 -0.006 0.000 0.236 262 R C 2.297 178.628 176.300 0.052 0.000 1.137 262 R CA 1.922 58.050 56.100 0.046 0.000 0.943 262 R CB -0.407 29.928 30.300 0.059 0.000 0.846 262 R HN 0.583 nan 8.270 nan 0.000 0.431 263 M N 0.330 119.974 119.600 0.072 0.000 2.080 263 M HA -0.148 4.329 4.480 -0.006 0.000 0.260 263 M C 2.029 178.363 176.300 0.056 0.000 1.068 263 M CA 1.583 56.935 55.300 0.087 0.000 1.109 263 M CB -0.171 32.500 32.600 0.118 0.000 1.342 263 M HN -0.051 nan 8.290 nan 0.000 0.405 264 V N 0.311 120.247 119.914 0.037 0.000 2.343 264 V HA -0.263 3.853 4.120 -0.006 0.000 0.247 264 V C 2.145 178.206 176.094 -0.055 0.000 1.051 264 V CA 2.283 64.579 62.300 -0.006 0.000 1.036 264 V CB -0.867 30.948 31.823 -0.013 0.000 0.654 264 V HN 0.518 nan 8.190 nan 0.000 0.451 265 D N -0.066 120.318 120.400 -0.028 0.000 2.117 265 D HA -0.103 4.533 4.640 -0.006 0.000 0.198 265 D C 2.157 178.460 176.300 0.005 0.000 0.982 265 D CA 1.501 55.481 54.000 -0.033 0.000 0.828 265 D CB -0.075 40.721 40.800 -0.006 0.000 0.967 265 D HN 0.371 nan 8.370 nan 0.000 0.464 266 A N 0.048 122.893 122.820 0.042 0.000 1.877 266 A HA -0.122 4.194 4.320 -0.006 0.000 0.216 266 A C 2.596 180.263 177.584 0.140 0.000 1.186 266 A CA 1.718 53.820 52.037 0.108 0.000 0.620 266 A CB -0.882 18.123 19.000 0.009 0.000 0.822 266 A HN 0.184 nan 8.150 nan 0.000 0.443 267 V N 1.260 121.206 119.914 0.053 0.000 2.287 267 V HA -0.317 3.799 4.120 -0.006 0.000 0.248 267 V C 2.717 178.805 176.094 -0.011 0.000 1.053 267 V CA 2.541 64.882 62.300 0.068 0.000 1.027 267 V CB -1.038 30.840 31.823 0.093 0.000 0.646 267 V HN 0.859 nan 8.190 nan 0.000 0.447 268 R N 0.836 121.198 120.500 -0.231 0.000 2.193 268 R HA -0.083 4.254 4.340 -0.006 0.000 0.229 268 R C 1.861 178.076 176.300 -0.142 0.000 1.110 268 R CA 1.999 57.763 56.100 -0.561 0.000 0.988 268 R CB -0.880 28.901 30.300 -0.865 0.000 0.871 268 R HN 0.422 nan 8.270 nan 0.000 0.458 269 S N -1.079 114.592 115.700 -0.049 0.000 2.503 269 S HA 0.144 4.610 4.470 -0.006 0.000 0.217 269 S C 0.591 175.040 174.600 -0.252 0.000 0.999 269 S CA 0.243 58.368 58.200 -0.125 0.000 0.914 269 S CB -0.044 63.058 63.200 -0.162 0.000 0.782 269 S HN 0.403 nan 8.310 nan 0.000 0.520 270 Y N 0.848 121.164 120.300 0.027 0.000 2.483 270 Y HA 0.496 5.043 4.550 -0.006 0.000 0.258 270 Y C 1.061 177.029 175.900 0.114 0.000 1.083 270 Y CA -0.443 57.690 58.100 0.055 0.000 1.283 270 Y CB 0.222 38.691 38.460 0.016 0.000 1.178 270 Y HN 0.118 nan 8.280 nan 0.000 0.515 271 A N 2.159 125.144 122.820 0.276 0.000 2.350 271 A HA 0.256 4.572 4.320 -0.006 0.000 0.293 271 A C -1.717 176.076 177.584 0.348 0.000 1.231 271 A CA -1.295 50.926 52.037 0.307 0.000 0.883 271 A CB 0.016 19.232 19.000 0.359 0.000 1.133 271 A HN 0.074 nan 8.150 nan 0.000 0.533 272 P HA -0.163 nan 4.420 nan 0.000 0.216 272 P C 1.681 179.263 177.300 0.470 0.000 1.150 272 P CA 1.961 65.371 63.100 0.516 0.000 0.837 272 P CB 0.067 31.982 31.700 0.359 0.000 0.786 273 G N -1.386 107.637 108.800 0.373 0.000 2.448 273 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.219 273 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.219 273 G C 1.324 176.488 174.900 0.441 0.000 1.127 273 G CA 0.302 45.623 45.100 0.369 0.000 0.766 273 G HN 0.272 nan 8.290 nan 0.000 0.552 274 F N 0.707 120.841 119.950 0.306 0.000 2.220 274 F HA 0.266 4.789 4.527 -0.006 0.000 0.290 274 F C 2.392 178.176 175.800 -0.026 0.000 1.080 274 F CA 0.401 58.450 58.000 0.081 0.000 1.318 274 F CB -0.034 38.902 39.000 -0.107 0.000 1.063 274 F HN 0.050 nan 8.300 nan 0.000 0.498 275 I N -0.191 120.368 120.570 -0.018 0.000 2.127 275 I HA -0.296 3.871 4.170 -0.006 0.000 0.241 275 I C 1.180 177.011 176.117 -0.476 0.000 1.075 275 I CA 1.568 62.639 61.300 -0.381 0.000 1.334 275 I CB -0.539 37.117 38.000 -0.572 0.000 1.040 275 I HN 0.018 nan 8.210 nan 0.000 0.405 276 F N 0.362 120.282 119.950 -0.050 0.000 2.777 276 F HA 0.243 4.767 4.527 -0.006 0.000 0.291 276 F C 0.727 176.501 175.800 -0.044 0.000 1.187 276 F CA 0.000 57.976 58.000 -0.040 0.000 1.406 276 F CB -0.027 38.974 39.000 0.002 0.000 0.982 276 F HN -0.151 nan 8.300 nan 0.000 0.509 277 S N -0.655 115.054 115.700 0.016 0.000 2.549 277 S HA 0.428 4.894 4.470 -0.006 0.000 0.280 277 S C -0.055 174.507 174.600 -0.064 0.000 1.109 277 S CA -0.576 57.635 58.200 0.019 0.000 0.905 277 S CB 1.026 64.266 63.200 0.066 0.000 1.081 277 S HN 0.024 nan 8.310 nan 0.000 0.477 278 T N 3.386 117.928 114.554 -0.020 0.000 2.946 278 T HA 0.198 4.544 4.350 -0.006 0.000 0.311 278 T C 0.602 175.280 174.700 -0.037 0.000 1.063 278 T CA 0.098 62.178 62.100 -0.034 0.000 1.139 278 T CB 0.223 69.095 68.868 0.006 0.000 0.994 278 T HN 0.768 nan 8.240 nan 0.000 0.547 279 S N 2.979 118.638 115.700 -0.068 0.000 2.603 279 S HA 0.353 4.820 4.470 -0.006 0.000 0.268 279 S C 0.141 174.831 174.600 0.150 0.000 1.317 279 S CA -1.096 57.086 58.200 -0.031 0.000 1.012 279 S CB 0.304 63.368 63.200 -0.226 0.000 0.926 279 S HN 0.441 nan 8.310 nan 0.000 0.539 280 L N 2.343 123.721 121.223 0.257 0.000 2.559 280 L HA 0.247 4.583 4.340 -0.006 0.000 0.282 280 L C -2.128 174.860 176.870 0.198 0.000 1.232 280 L CA -1.223 53.764 54.840 0.243 0.000 0.885 280 L CB -0.753 41.448 42.059 0.238 0.000 1.131 280 L HN 0.563 nan 8.230 nan 0.000 0.498 281 P HA 0.020 nan 4.420 nan 0.000 0.262 281 P C -1.986 175.261 177.300 -0.089 0.000 1.182 281 P CA -0.751 62.355 63.100 0.010 0.000 0.761 281 P CB 0.130 31.819 31.700 -0.017 0.000 0.795 282 P HA -0.302 nan 4.420 nan 0.000 0.218 282 P C 1.272 178.348 177.300 -0.373 0.000 1.154 282 P CA 2.251 65.123 63.100 -0.380 0.000 0.872 282 P CB -0.304 31.080 31.700 -0.526 0.000 0.790 283 A N -0.704 121.952 122.820 -0.272 0.000 1.940 283 A HA -0.197 4.119 4.320 -0.006 0.000 0.219 283 A C 2.110 179.640 177.584 -0.091 0.000 1.176 283 A CA 1.524 53.454 52.037 -0.178 0.000 0.631 283 A CB -1.450 17.467 19.000 -0.139 0.000 0.814 283 A HN 0.057 nan 8.150 nan 0.000 0.446 284 I N 0.003 120.538 120.570 -0.059 0.000 2.179 284 I HA -0.248 3.918 4.170 -0.006 0.000 0.242 284 I C 2.946 179.070 176.117 0.011 0.000 1.088 284 I CA 1.490 62.799 61.300 0.015 0.000 1.357 284 I CB -1.732 36.324 38.000 0.094 0.000 1.051 284 I HN 0.364 nan 8.210 nan 0.000 0.409 285 A N 1.027 123.819 122.820 -0.046 0.000 1.902 285 A HA -0.134 4.183 4.320 -0.006 0.000 0.217 285 A C 2.611 180.205 177.584 0.017 0.000 1.181 285 A CA 2.147 54.156 52.037 -0.047 0.000 0.623 285 A CB -0.842 18.044 19.000 -0.190 0.000 0.818 285 A HN 0.423 nan 8.150 nan 0.000 0.443 286 A N -0.451 122.403 122.820 0.058 0.000 1.865 286 A HA 0.059 4.375 4.320 -0.006 0.000 0.217 286 A C 2.462 180.074 177.584 0.047 0.000 1.191 286 A CA 2.169 54.284 52.037 0.129 0.000 0.623 286 A CB -1.509 17.579 19.000 0.146 0.000 0.826 286 A HN 0.770 nan 8.150 nan 0.000 0.444 287 G N -0.737 108.073 108.800 0.017 0.000 2.421 287 G HA2 0.007 3.963 3.960 -0.006 0.000 0.216 287 G HA3 0.007 3.963 3.960 -0.006 0.000 0.216 287 G C 1.782 176.690 174.900 0.015 0.000 1.171 287 G CA 1.588 46.694 45.100 0.011 0.000 0.775 287 G HN 0.854 nan 8.290 nan 0.000 0.543 288 A N -0.013 122.819 122.820 0.020 0.000 1.902 288 A HA -0.111 4.206 4.320 -0.006 0.000 0.217 288 A C 2.287 179.820 177.584 -0.084 0.000 1.181 288 A CA 2.045 54.080 52.037 -0.004 0.000 0.623 288 A CB -0.516 18.496 19.000 0.020 0.000 0.818 288 A HN 0.430 nan 8.150 nan 0.000 0.443 289 Q N -0.601 119.161 119.800 -0.064 0.000 2.084 289 Q HA -0.159 4.177 4.340 -0.006 0.000 0.202 289 Q C 2.261 178.213 176.000 -0.079 0.000 0.978 289 Q CA 1.570 57.318 55.803 -0.091 0.000 0.844 289 Q CB -0.292 28.412 28.738 -0.056 0.000 0.898 289 Q HN 0.620 nan 8.270 nan 0.000 0.426 290 A N -0.129 122.669 122.820 -0.036 0.000 1.930 290 A HA -0.147 4.170 4.320 -0.006 0.000 0.217 290 A C 2.220 179.799 177.584 -0.008 0.000 1.175 290 A CA 1.703 53.730 52.037 -0.017 0.000 0.627 290 A CB -0.687 18.307 19.000 -0.009 0.000 0.815 290 A HN 0.401 nan 8.150 nan 0.000 0.443 291 S N -0.394 115.295 115.700 -0.017 0.000 2.348 291 S HA -0.118 4.349 4.470 -0.006 0.000 0.221 291 S C 1.890 176.521 174.600 0.051 0.000 1.033 291 S CA 1.452 59.681 58.200 0.048 0.000 1.010 291 S CB -0.488 62.782 63.200 0.118 0.000 0.891 291 S HN 0.492 nan 8.310 nan 0.000 0.442 292 I N 1.632 122.065 120.570 -0.228 0.000 2.163 292 I HA -0.214 3.953 4.170 -0.006 0.000 0.243 292 I C 2.736 178.783 176.117 -0.117 0.000 1.085 292 I CA 1.255 62.332 61.300 -0.373 0.000 1.347 292 I CB -0.540 37.119 38.000 -0.570 0.000 1.044 292 I HN 0.335 nan 8.210 nan 0.000 0.408 293 A N 0.537 123.304 122.820 -0.088 0.000 1.908 293 A HA -0.274 4.043 4.320 -0.006 0.000 0.218 293 A C 2.260 179.845 177.584 0.001 0.000 1.181 293 A CA 1.729 53.738 52.037 -0.047 0.000 0.627 293 A CB -1.017 17.963 19.000 -0.033 0.000 0.818 293 A HN 0.479 nan 8.150 nan 0.000 0.445 294 F N 0.526 120.420 119.950 -0.092 0.000 2.113 294 F HA -0.065 4.458 4.527 -0.006 0.000 0.297 294 F C 1.818 177.582 175.800 -0.061 0.000 1.103 294 F CA 1.549 59.490 58.000 -0.098 0.000 1.248 294 F CB -0.266 38.618 39.000 -0.193 0.000 0.999 294 F HN 0.114 nan 8.300 nan 0.000 0.475 295 L N 0.347 121.553 121.223 -0.028 0.000 2.353 295 L HA -0.187 4.150 4.340 -0.006 0.000 0.220 295 L C 2.089 178.880 176.870 -0.131 0.000 1.133 295 L CA 1.026 55.819 54.840 -0.078 0.000 0.798 295 L CB -0.668 41.493 42.059 0.170 0.000 0.922 295 L HN 0.160 nan 8.230 nan 0.000 0.445 296 K N -0.242 120.081 120.400 -0.128 0.000 2.365 296 K HA -0.028 4.289 4.320 -0.006 0.000 0.199 296 K C 1.108 177.610 176.600 -0.163 0.000 1.045 296 K CA 0.725 56.938 56.287 -0.122 0.000 0.962 296 K CB -0.128 32.309 32.500 -0.105 0.000 0.759 296 K HN 0.433 nan 8.250 nan 0.000 0.469 297 T N -2.770 111.628 114.554 -0.259 0.000 2.847 297 T HA 0.381 4.728 4.350 -0.006 0.000 0.279 297 T C 1.381 175.933 174.700 -0.248 0.000 0.984 297 T CA -0.296 61.652 62.100 -0.254 0.000 0.988 297 T CB 1.703 70.395 68.868 -0.292 0.000 1.040 297 T HN 0.016 nan 8.240 nan 0.000 0.528 298 A N 0.378 123.094 122.820 -0.173 0.000 1.978 298 A HA -0.103 4.213 4.320 -0.006 0.000 0.220 298 A C 2.299 179.789 177.584 -0.157 0.000 1.170 298 A CA 1.344 53.301 52.037 -0.132 0.000 0.636 298 A CB -0.880 18.070 19.000 -0.084 0.000 0.810 298 A HN 0.889 nan 8.150 nan 0.000 0.448 299 E N -0.522 119.544 120.200 -0.223 0.000 2.106 299 E HA -0.127 4.219 4.350 -0.006 0.000 0.192 299 E C 2.195 178.610 176.600 -0.307 0.000 0.984 299 E CA 1.068 57.344 56.400 -0.207 0.000 0.806 299 E CB -0.610 28.990 29.700 -0.166 0.000 0.750 299 E HN 0.603 nan 8.360 nan 0.000 0.458 300 G N 1.167 109.629 108.800 -0.564 0.000 2.418 300 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.217 300 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.217 300 G C 1.561 176.366 174.900 -0.159 0.000 1.158 300 G CA 0.347 45.224 45.100 -0.371 0.000 0.771 300 G HN 0.139 nan 8.290 nan 0.000 0.545 301 Q N 0.397 120.105 119.800 -0.154 0.000 2.152 301 Q HA -0.125 4.212 4.340 -0.006 0.000 0.206 301 Q C 2.606 178.560 176.000 -0.077 0.000 0.985 301 Q CA 1.386 57.128 55.803 -0.103 0.000 0.863 301 Q CB -0.287 28.398 28.738 -0.088 0.000 0.904 301 Q HN 0.295 nan 8.270 nan 0.000 0.422 302 K N 0.206 120.570 120.400 -0.060 0.000 2.044 302 K HA -0.100 4.217 4.320 -0.006 0.000 0.210 302 K C 2.114 178.702 176.600 -0.021 0.000 1.049 302 K CA 1.026 57.297 56.287 -0.027 0.000 0.927 302 K CB -0.517 31.989 32.500 0.010 0.000 0.713 302 K HN 0.189 nan 8.250 nan 0.000 0.443 303 L N -0.052 121.173 121.223 0.003 0.000 2.046 303 L HA -0.184 4.152 4.340 -0.006 0.000 0.208 303 L C 2.394 179.238 176.870 -0.043 0.000 1.077 303 L CA 1.360 56.212 54.840 0.020 0.000 0.747 303 L CB -0.337 41.778 42.059 0.093 0.000 0.896 303 L HN 0.191 nan 8.230 nan 0.000 0.432 304 R N -0.071 120.380 120.500 -0.081 0.000 2.081 304 R HA -0.153 4.183 4.340 -0.006 0.000 0.235 304 R C 1.922 178.142 176.300 -0.134 0.000 1.131 304 R CA 1.513 57.527 56.100 -0.143 0.000 0.960 304 R CB -0.377 29.819 30.300 -0.173 0.000 0.856 304 R HN 0.356 nan 8.270 nan 0.000 0.436 305 D N 0.660 120.998 120.400 -0.102 0.000 2.123 305 D HA -0.141 4.495 4.640 -0.006 0.000 0.196 305 D C 1.818 178.042 176.300 -0.127 0.000 0.992 305 D CA 1.617 55.561 54.000 -0.094 0.000 0.833 305 D CB -0.277 40.482 40.800 -0.069 0.000 0.954 305 D HN 0.246 nan 8.370 nan 0.000 0.455 306 A N 0.713 123.443 122.820 -0.150 0.000 1.898 306 A HA -0.230 4.087 4.320 -0.006 0.000 0.216 306 A C 2.142 179.505 177.584 -0.368 0.000 1.181 306 A CA 1.827 53.687 52.037 -0.295 0.000 0.620 306 A CB -0.701 18.172 19.000 -0.213 0.000 0.819 306 A HN 0.274 nan 8.150 nan 0.000 0.442 307 Q N -1.094 118.611 119.800 -0.159 0.000 2.020 307 Q HA -0.262 4.074 4.340 -0.006 0.000 0.202 307 Q C 2.178 178.161 176.000 -0.028 0.000 0.982 307 Q CA 1.734 57.506 55.803 -0.052 0.000 0.838 307 Q CB -0.229 28.479 28.738 -0.050 0.000 0.899 307 Q HN 0.573 nan 8.270 nan 0.000 0.423 308 Q N 0.118 119.878 119.800 -0.067 0.000 2.112 308 Q HA -0.208 4.129 4.340 -0.006 0.000 0.206 308 Q C 1.937 177.946 176.000 0.014 0.000 0.987 308 Q CA 1.688 57.484 55.803 -0.012 0.000 0.858 308 Q CB -0.405 28.311 28.738 -0.037 0.000 0.905 308 Q HN 0.513 nan 8.270 nan 0.000 0.420 309 M N -0.744 118.828 119.600 -0.048 0.000 2.156 309 M HA -0.161 4.316 4.480 -0.006 0.000 0.264 309 M C 1.743 178.090 176.300 0.079 0.000 1.067 309 M CA 1.495 56.784 55.300 -0.018 0.000 1.131 309 M CB -0.218 32.333 32.600 -0.081 0.000 1.368 309 M HN 0.342 nan 8.290 nan 0.000 0.416 310 H N -0.496 118.622 119.070 0.080 0.000 2.353 310 H HA -0.082 4.470 4.556 -0.006 0.000 0.300 310 H C 2.118 177.514 175.328 0.114 0.000 1.090 310 H CA 1.115 57.228 56.048 0.108 0.000 1.327 310 H CB -0.032 29.818 29.762 0.146 0.000 1.383 310 H HN 0.535 nan 8.280 nan 0.000 0.508 311 A N 1.360 124.319 122.820 0.230 0.000 1.902 311 A HA -0.206 4.110 4.320 -0.006 0.000 0.217 311 A C 2.183 179.840 177.584 0.121 0.000 1.181 311 A CA 1.620 53.767 52.037 0.183 0.000 0.623 311 A CB -0.416 18.701 19.000 0.195 0.000 0.818 311 A HN 0.306 nan 8.150 nan 0.000 0.443 312 K N -0.343 120.121 120.400 0.106 0.000 2.057 312 K HA -0.102 4.214 4.320 -0.006 0.000 0.207 312 K C 1.880 178.511 176.600 0.052 0.000 1.049 312 K CA 1.637 57.967 56.287 0.071 0.000 0.931 312 K CB -0.260 32.277 32.500 0.061 0.000 0.714 312 K HN 0.255 nan 8.250 nan 0.000 0.440 313 V N 1.580 121.538 119.914 0.074 0.000 2.307 313 V HA -0.249 3.868 4.120 -0.006 0.000 0.245 313 V C 2.307 178.402 176.094 0.001 0.000 1.045 313 V CA 1.472 63.801 62.300 0.047 0.000 1.024 313 V CB -0.418 31.454 31.823 0.082 0.000 0.651 313 V HN 0.349 nan 8.190 nan 0.000 0.449 314 L N 0.337 121.568 121.223 0.012 0.000 2.013 314 L HA -0.237 4.099 4.340 -0.006 0.000 0.212 314 L C 2.413 179.212 176.870 -0.119 0.000 1.073 314 L CA 2.091 56.884 54.840 -0.079 0.000 0.753 314 L CB -0.773 41.253 42.059 -0.055 0.000 0.890 314 L HN 0.236 nan 8.230 nan 0.000 0.432 315 K N -1.363 119.002 120.400 -0.059 0.000 2.057 315 K HA -0.192 4.124 4.320 -0.006 0.000 0.207 315 K C 2.159 178.712 176.600 -0.078 0.000 1.049 315 K CA 1.902 58.149 56.287 -0.068 0.000 0.931 315 K CB -0.267 32.222 32.500 -0.019 0.000 0.714 315 K HN 0.363 nan 8.250 nan 0.000 0.440 316 M N 0.388 119.956 119.600 -0.054 0.000 2.080 316 M HA -0.184 4.292 4.480 -0.006 0.000 0.260 316 M C 2.072 178.324 176.300 -0.081 0.000 1.068 316 M CA 1.524 56.792 55.300 -0.053 0.000 1.109 316 M CB -0.008 32.574 32.600 -0.031 0.000 1.342 316 M HN 0.045 nan 8.290 nan 0.000 0.405 317 R N 0.118 120.557 120.500 -0.103 0.000 2.115 317 R HA -0.021 4.316 4.340 -0.006 0.000 0.230 317 R C 2.016 178.210 176.300 -0.178 0.000 1.111 317 R CA 1.143 57.163 56.100 -0.132 0.000 0.976 317 R CB -0.859 29.350 30.300 -0.151 0.000 0.870 317 R HN 0.436 nan 8.270 nan 0.000 0.445 318 L N 0.682 121.777 121.223 -0.212 0.000 2.072 318 L HA -0.115 4.221 4.340 -0.006 0.000 0.205 318 L C 2.377 179.122 176.870 -0.209 0.000 1.079 318 L CA 1.320 56.003 54.840 -0.261 0.000 0.752 318 L CB -0.292 41.580 42.059 -0.312 0.000 0.906 318 L HN 0.099 nan 8.230 nan 0.000 0.436 319 K N 0.177 120.488 120.400 -0.149 0.000 2.097 319 K HA -0.123 4.194 4.320 -0.006 0.000 0.206 319 K C 2.113 178.650 176.600 -0.105 0.000 1.049 319 K CA 1.278 57.496 56.287 -0.115 0.000 0.933 319 K CB -0.276 32.175 32.500 -0.081 0.000 0.717 319 K HN 0.259 nan 8.250 nan 0.000 0.442 320 A N 0.754 123.513 122.820 -0.101 0.000 2.186 320 A HA -0.122 4.194 4.320 -0.006 0.000 0.219 320 A C 1.803 179.331 177.584 -0.094 0.000 1.159 320 A CA 1.116 53.103 52.037 -0.083 0.000 0.680 320 A CB -0.161 18.794 19.000 -0.075 0.000 0.787 320 A HN 0.220 nan 8.150 nan 0.000 0.467 321 L N -2.051 119.089 121.223 -0.137 0.000 2.693 321 L HA 0.402 4.739 4.340 -0.006 0.000 0.235 321 L C 1.249 178.012 176.870 -0.179 0.000 1.127 321 L CA 1.207 55.950 54.840 -0.163 0.000 0.914 321 L CB 0.233 42.150 42.059 -0.237 0.000 1.193 321 L HN 0.566 nan 8.230 nan 0.000 0.502 322 G N 0.054 108.767 108.800 -0.146 0.000 2.160 322 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.244 322 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.244 322 G C 0.288 175.096 174.900 -0.152 0.000 1.022 322 G CA 0.294 45.329 45.100 -0.108 0.000 0.741 322 G HN 0.138 nan 8.290 nan 0.000 0.508 323 M N 0.616 120.075 119.600 -0.235 0.000 2.250 323 M HA 0.281 4.757 4.480 -0.006 0.000 0.344 323 M C -1.756 174.461 176.300 -0.138 0.000 1.150 323 M CA -2.101 53.025 55.300 -0.291 0.000 1.147 323 M CB 0.396 32.754 32.600 -0.403 0.000 1.498 323 M HN 0.014 nan 8.290 nan 0.000 0.461 324 P HA 0.187 nan 4.420 nan 0.000 0.252 324 P C -0.725 176.559 177.300 -0.027 0.000 1.694 324 P CA 0.109 63.201 63.100 -0.013 0.000 1.163 324 P CB -0.626 31.107 31.700 0.055 0.000 1.934 325 I N 4.540 125.078 120.570 -0.054 0.000 2.342 325 I HA 0.221 4.388 4.170 -0.006 0.000 0.291 325 I C 1.232 177.326 176.117 -0.037 0.000 1.010 325 I CA -1.008 60.266 61.300 -0.044 0.000 1.308 325 I CB 1.116 39.075 38.000 -0.068 0.000 1.400 325 I HN 0.220 nan 8.210 nan 0.000 0.488 326 I N 2.214 122.774 120.570 -0.017 0.000 2.291 326 I HA 0.374 4.541 4.170 -0.006 0.000 0.290 326 I C -0.236 175.829 176.117 -0.086 0.000 1.050 326 I CA -0.441 60.826 61.300 -0.055 0.000 1.245 326 I CB 0.831 38.825 38.000 -0.009 0.000 1.405 326 I HN 0.346 nan 8.210 nan 0.000 0.478 327 D N 5.703 126.002 120.400 -0.168 0.000 2.359 327 D HA 0.225 4.861 4.640 -0.006 0.000 0.230 327 D C 0.312 176.492 176.300 -0.199 0.000 1.118 327 D CA -0.179 53.755 54.000 -0.111 0.000 0.844 327 D CB 0.602 41.369 40.800 -0.054 0.000 1.059 327 D HN 0.532 nan 8.370 nan 0.000 0.493 328 H N 2.684 121.815 119.070 0.102 0.000 2.592 328 H HA 0.257 4.809 4.556 -0.007 0.000 0.279 328 H C 1.099 176.603 175.328 0.293 0.000 1.089 328 H CA 0.341 56.491 56.048 0.170 0.000 1.150 328 H CB 0.981 30.840 29.762 0.162 0.000 1.575 328 H HN 0.687 nan 8.280 nan 0.000 0.547 329 G N 2.000 110.984 108.800 0.308 0.000 2.137 329 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.237 329 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.237 329 G C 0.489 175.685 174.900 0.493 0.000 1.002 329 G CA 0.598 45.889 45.100 0.318 0.000 0.702 329 G HN 0.578 nan 8.290 nan 0.000 0.515 330 S N -1.232 114.721 115.700 0.423 0.000 2.786 330 S HA 0.685 5.151 4.470 -0.006 0.000 0.307 330 S C 1.328 176.080 174.600 0.252 0.000 1.121 330 S CA 0.196 58.641 58.200 0.408 0.000 0.975 330 S CB 0.990 64.155 63.200 -0.059 0.000 1.220 330 S HN 0.872 nan 8.310 nan 0.000 0.550 331 H N -0.319 118.884 119.070 0.223 0.000 2.551 331 H HA 0.348 4.901 4.556 -0.006 0.000 0.266 331 H C 0.210 175.601 175.328 0.104 0.000 0.977 331 H CA -0.057 56.063 56.048 0.119 0.000 1.163 331 H CB -0.455 29.318 29.762 0.019 0.000 1.381 331 H HN 0.438 nan 8.280 nan 0.000 0.581 332 I N 2.141 122.468 120.570 -0.405 0.000 2.395 332 I HA 0.091 4.257 4.170 -0.006 0.000 0.289 332 I C -0.324 175.790 176.117 -0.004 0.000 1.023 332 I CA -0.689 60.492 61.300 -0.197 0.000 1.350 332 I CB 2.030 39.851 38.000 -0.297 0.000 1.409 332 I HN -0.133 nan 8.210 nan 0.000 0.507 333 V N 8.199 128.171 119.914 0.096 0.000 2.289 333 V HA 0.290 4.406 4.120 -0.006 0.000 0.272 333 V C -2.352 173.842 176.094 0.166 0.000 1.026 333 V CA -1.523 60.852 62.300 0.126 0.000 0.807 333 V CB 0.832 32.742 31.823 0.145 0.000 1.044 333 V HN 0.565 nan 8.190 nan 0.000 0.443 334 P HA 0.364 nan 4.420 nan 0.000 0.293 334 P C -0.685 176.671 177.300 0.095 0.000 1.300 334 P CA -0.384 62.768 63.100 0.087 0.000 0.792 334 P CB 1.861 33.593 31.700 0.054 0.000 0.925 335 V N 4.936 124.922 119.914 0.120 0.000 2.313 335 V HA 0.156 4.272 4.120 -0.006 0.000 0.278 335 V C 0.375 176.525 176.094 0.094 0.000 1.017 335 V CA -0.786 61.577 62.300 0.105 0.000 0.823 335 V CB 1.642 33.560 31.823 0.157 0.000 1.010 335 V HN 0.267 nan 8.190 nan 0.000 0.443 336 V N 6.512 126.470 119.914 0.074 0.000 2.455 336 V HA 0.207 4.323 4.120 -0.006 0.000 0.273 336 V C 1.056 177.201 176.094 0.086 0.000 1.045 336 V CA 0.015 62.355 62.300 0.067 0.000 0.976 336 V CB 1.149 33.001 31.823 0.048 0.000 0.993 336 V HN 0.666 nan 8.190 nan 0.000 0.475 337 I N 3.127 123.745 120.570 0.081 0.000 2.927 337 I HA 0.229 4.395 4.170 -0.006 0.000 0.268 337 I C 1.976 178.108 176.117 0.026 0.000 1.153 337 I CA 1.409 62.749 61.300 0.067 0.000 1.459 337 I CB -1.057 36.997 38.000 0.090 0.000 1.149 337 I HN 0.920 nan 8.210 nan 0.000 0.443 338 G N 1.929 110.751 108.800 0.036 0.000 2.143 338 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.249 338 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.249 338 G C -0.084 174.832 174.900 0.028 0.000 0.981 338 G CA 0.552 45.667 45.100 0.025 0.000 0.665 338 G HN 0.504 nan 8.290 nan 0.000 0.528 339 D N -1.229 119.199 120.400 0.046 0.000 2.764 339 D HA 0.474 5.110 4.640 -0.006 0.000 0.227 339 D C -0.906 175.445 176.300 0.084 0.000 1.347 339 D CA -1.109 52.929 54.000 0.063 0.000 0.953 339 D CB 1.689 42.535 40.800 0.076 0.000 1.476 339 D HN -0.058 nan 8.370 nan 0.000 0.585 340 P HA -0.150 nan 4.420 nan 0.000 0.218 340 P C 1.282 178.635 177.300 0.087 0.000 1.148 340 P CA 0.673 63.823 63.100 0.083 0.000 0.822 340 P CB 0.479 32.230 31.700 0.085 0.000 0.784 341 V N -0.325 119.640 119.914 0.085 0.000 2.407 341 V HA -0.157 3.959 4.120 -0.006 0.000 0.245 341 V C 2.760 178.893 176.094 0.064 0.000 1.041 341 V CA 1.519 63.861 62.300 0.069 0.000 1.040 341 V CB -1.593 30.261 31.823 0.051 0.000 0.671 341 V HN 0.168 nan 8.190 nan 0.000 0.455 342 H N 0.902 119.980 119.070 0.014 0.000 2.421 342 H HA -0.119 4.434 4.556 -0.006 0.000 0.298 342 H C 2.380 177.713 175.328 0.010 0.000 1.087 342 H CA 2.025 58.070 56.048 -0.005 0.000 1.330 342 H CB -0.116 29.630 29.762 -0.026 0.000 1.388 342 H HN 0.419 nan 8.280 nan 0.000 0.526 343 T N 0.392 115.050 114.554 0.174 0.000 2.720 343 T HA -0.146 4.200 4.350 -0.006 0.000 0.268 343 T C 2.062 176.817 174.700 0.093 0.000 1.037 343 T CA 1.465 63.638 62.100 0.123 0.000 1.144 343 T CB 0.089 69.010 68.868 0.089 0.000 0.864 343 T HN 0.312 nan 8.240 nan 0.000 0.444 344 K N 0.790 121.237 120.400 0.079 0.000 2.155 344 K HA 0.086 4.403 4.320 -0.006 0.000 0.203 344 K C 2.590 179.221 176.600 0.051 0.000 1.052 344 K CA 0.834 57.161 56.287 0.067 0.000 0.948 344 K CB -0.273 32.271 32.500 0.074 0.000 0.728 344 K HN 0.278 nan 8.250 nan 0.000 0.448 345 A N 0.765 123.594 122.820 0.016 0.000 1.873 345 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 345 A C 2.204 179.804 177.584 0.025 0.000 1.193 345 A CA 2.001 54.021 52.037 -0.030 0.000 0.629 345 A CB -0.769 18.112 19.000 -0.199 0.000 0.826 345 A HN 0.156 nan 8.150 nan 0.000 0.447 346 V N -0.504 119.453 119.914 0.071 0.000 2.283 346 V HA -0.192 3.924 4.120 -0.006 0.000 0.243 346 V C 2.802 178.969 176.094 0.121 0.000 1.039 346 V CA 2.229 64.602 62.300 0.121 0.000 1.016 346 V CB -1.024 30.914 31.823 0.192 0.000 0.650 346 V HN 0.705 nan 8.190 nan 0.000 0.449 347 S N 0.126 115.882 115.700 0.094 0.000 2.365 347 S HA -0.310 4.156 4.470 -0.006 0.000 0.225 347 S C 1.795 176.439 174.600 0.073 0.000 1.039 347 S CA 2.258 60.498 58.200 0.067 0.000 1.033 347 S CB -0.590 62.633 63.200 0.038 0.000 0.887 347 S HN 0.642 nan 8.310 nan 0.000 0.447 348 D N 0.538 120.979 120.400 0.068 0.000 2.123 348 D HA -0.093 4.544 4.640 -0.006 0.000 0.196 348 D C 1.915 178.268 176.300 0.090 0.000 0.992 348 D CA 1.261 55.297 54.000 0.061 0.000 0.833 348 D CB -0.354 40.488 40.800 0.070 0.000 0.954 348 D HN 0.477 nan 8.370 nan 0.000 0.455 349 M N -0.228 119.443 119.600 0.118 0.000 2.200 349 M HA -0.030 4.447 4.480 -0.006 0.000 0.265 349 M C 1.977 178.442 176.300 0.276 0.000 1.066 349 M CA 0.783 56.186 55.300 0.172 0.000 1.127 349 M CB 0.179 32.877 32.600 0.163 0.000 1.379 349 M HN -0.052 nan 8.290 nan 0.000 0.420 350 L N -0.522 120.846 121.223 0.243 0.000 2.056 350 L HA -0.217 4.119 4.340 -0.006 0.000 0.207 350 L C 2.330 179.356 176.870 0.259 0.000 1.078 350 L CA 0.960 55.973 54.840 0.289 0.000 0.749 350 L CB -0.585 41.576 42.059 0.170 0.000 0.901 350 L HN 0.382 nan 8.230 nan 0.000 0.433 351 L N -0.436 120.862 121.223 0.125 0.000 1.961 351 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 351 L C 2.853 179.760 176.870 0.062 0.000 1.072 351 L CA 2.183 57.014 54.840 -0.015 0.000 0.749 351 L CB -0.258 41.627 42.059 -0.289 0.000 0.889 351 L HN 0.433 nan 8.230 nan 0.000 0.432 352 S N -1.778 113.995 115.700 0.122 0.000 2.414 352 S HA -0.113 4.354 4.470 -0.006 0.000 0.227 352 S C 1.342 176.026 174.600 0.141 0.000 1.022 352 S CA 0.905 59.260 58.200 0.258 0.000 0.958 352 S CB -0.249 63.126 63.200 0.290 0.000 0.797 352 S HN 0.427 nan 8.310 nan 0.000 0.493 353 D N -0.169 120.272 120.400 0.069 0.000 2.354 353 D HA 0.146 4.782 4.640 -0.006 0.000 0.209 353 D C 0.063 176.099 176.300 -0.439 0.000 1.015 353 D CA 0.657 54.538 54.000 -0.198 0.000 0.867 353 D CB 0.036 40.647 40.800 -0.316 0.000 0.933 353 D HN 0.595 nan 8.370 nan 0.000 0.520 354 Y N -0.997 119.378 120.300 0.124 0.000 2.767 354 Y HA 0.301 4.847 4.550 -0.006 0.000 0.254 354 Y C 1.532 177.523 175.900 0.151 0.000 1.133 354 Y CA -0.313 57.863 58.100 0.127 0.000 1.225 354 Y CB 0.921 39.449 38.460 0.114 0.000 1.312 354 Y HN -0.064 nan 8.280 nan 0.000 0.560 355 G N 1.141 110.098 108.800 0.261 0.000 2.269 355 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.277 355 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.277 355 G C -0.192 174.878 174.900 0.283 0.000 1.008 355 G CA 0.656 45.907 45.100 0.252 0.000 0.774 355 G HN 0.179 nan 8.290 nan 0.000 0.511 356 V N 0.623 120.712 119.914 0.292 0.000 2.370 356 V HA 0.495 4.611 4.120 -0.006 0.000 0.279 356 V C -0.188 176.079 176.094 0.288 0.000 1.029 356 V CA -1.018 61.480 62.300 0.331 0.000 0.870 356 V CB 1.394 33.364 31.823 0.244 0.000 0.984 356 V HN 0.329 nan 8.190 nan 0.000 0.451 357 Y N 5.774 126.176 120.300 0.171 0.000 2.369 357 Y HA 0.672 5.218 4.550 -0.006 0.000 0.337 357 Y C -0.550 175.380 175.900 0.049 0.000 0.961 357 Y CA -1.189 56.926 58.100 0.025 0.000 1.186 357 Y CB 1.634 40.056 38.460 -0.063 0.000 1.139 357 Y HN 0.355 nan 8.280 nan 0.000 0.494 358 V N 7.865 127.569 119.914 -0.351 0.000 2.501 358 V HA 0.303 4.419 4.120 -0.006 0.000 0.277 358 V C -0.868 174.972 176.094 -0.423 0.000 1.004 358 V CA -0.545 61.427 62.300 -0.546 0.000 0.862 358 V CB 1.130 32.585 31.823 -0.614 0.000 1.035 358 V HN 0.821 nan 8.190 nan 0.000 0.448 359 Q N 8.657 128.145 119.800 -0.521 0.000 2.286 359 Q HA 0.252 4.588 4.340 -0.006 0.000 0.290 359 Q C -2.287 173.648 176.000 -0.107 0.000 1.049 359 Q CA -0.693 55.018 55.803 -0.154 0.000 0.923 359 Q CB 1.000 29.679 28.738 -0.098 0.000 1.183 359 Q HN 0.552 nan 8.270 nan 0.000 0.383 360 P HA 0.066 nan 4.420 nan 0.000 0.276 360 P C -0.983 176.322 177.300 0.007 0.000 1.253 360 P CA 0.163 63.263 63.100 0.001 0.000 0.766 360 P CB 0.489 32.216 31.700 0.046 0.000 0.845 361 I N 4.797 125.364 120.570 -0.005 0.000 2.321 361 I HA 0.234 4.400 4.170 -0.006 0.000 0.291 361 I C 0.867 177.003 176.117 0.032 0.000 0.998 361 I CA -0.046 61.256 61.300 0.004 0.000 1.227 361 I CB 0.640 38.629 38.000 -0.019 0.000 1.368 361 I HN 0.396 nan 8.210 nan 0.000 0.466 362 N N 5.765 124.491 118.700 0.044 0.000 3.091 362 N HA 0.408 5.144 4.740 -0.006 0.000 0.329 362 N C -0.719 174.849 175.510 0.096 0.000 1.430 362 N CA -0.872 52.227 53.050 0.082 0.000 0.755 362 N CB 0.225 38.767 38.487 0.092 0.000 1.626 362 N HN 0.224 nan 8.380 nan 0.000 0.614 363 F N 0.966 120.918 119.950 0.003 0.000 2.529 363 F HA 0.334 4.860 4.527 -0.002 0.000 0.365 363 F C -1.587 174.210 175.800 -0.005 0.000 1.102 363 F CA -1.554 56.443 58.000 -0.004 0.000 1.271 363 F CB 0.796 39.793 39.000 -0.005 0.000 1.120 363 F HN 0.442 nan 8.300 nan 0.000 0.579 364 P HA 0.104 nan 4.420 nan 0.000 0.266 364 P C 0.691 177.645 177.300 -0.576 0.000 1.381 364 P CA 0.334 62.546 63.100 -1.479 0.000 0.940 364 P CB 0.155 31.045 31.700 -1.349 0.000 1.435 365 T N -0.726 113.666 114.554 -0.271 0.000 2.904 365 T HA 0.034 4.381 4.350 -0.006 0.000 0.267 365 T C 1.065 175.728 174.700 -0.062 0.000 1.059 365 T CA 1.035 63.057 62.100 -0.131 0.000 1.137 365 T CB -0.244 68.589 68.868 -0.059 0.000 0.879 365 T HN 0.088 nan 8.240 nan 0.000 0.467 366 V N -2.042 117.871 119.914 -0.000 0.000 3.040 366 V HA 0.652 4.769 4.120 -0.006 0.000 0.312 366 V C -3.266 172.945 176.094 0.195 0.000 1.115 366 V CA -3.427 58.908 62.300 0.060 0.000 0.998 366 V CB 1.886 33.735 31.823 0.044 0.000 1.042 366 V HN -0.215 nan 8.190 nan 0.000 0.433 367 P HA 0.256 nan 4.420 nan 0.000 0.269 367 P C -0.410 176.958 177.300 0.114 0.000 1.209 367 P CA -0.060 63.148 63.100 0.180 0.000 0.776 367 P CB 0.286 32.021 31.700 0.059 0.000 0.876 368 R N 1.805 122.307 120.500 0.003 0.000 2.585 368 R HA 0.263 4.599 4.340 -0.006 0.000 0.275 368 R C 1.474 177.761 176.300 -0.022 0.000 1.018 368 R CA 1.171 57.243 56.100 -0.046 0.000 1.072 368 R CB -0.630 29.551 30.300 -0.199 0.000 0.953 368 R HN 0.889 nan 8.270 nan 0.000 0.419 369 G N 0.940 109.741 108.800 0.002 0.000 2.217 369 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.246 369 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.246 369 G C 0.655 175.565 174.900 0.016 0.000 0.990 369 G CA 0.577 45.679 45.100 0.003 0.000 0.627 369 G HN 0.691 nan 8.290 nan 0.000 0.522 370 T N -0.944 113.627 114.554 0.027 0.000 3.228 370 T HA 0.544 4.890 4.350 -0.006 0.000 0.278 370 T C 0.380 175.104 174.700 0.040 0.000 1.014 370 T CA 0.540 62.658 62.100 0.030 0.000 0.904 370 T CB 0.595 69.476 68.868 0.021 0.000 1.110 370 T HN 0.332 nan 8.240 nan 0.000 0.541 371 E N 2.628 122.858 120.200 0.050 0.000 2.437 371 E HA 0.390 4.737 4.350 -0.006 0.000 0.263 371 E C 0.547 177.176 176.600 0.048 0.000 1.030 371 E CA 0.128 56.561 56.400 0.055 0.000 0.934 371 E CB 0.437 30.177 29.700 0.066 0.000 0.943 371 E HN 0.712 nan 8.360 nan 0.000 0.444 372 R N 1.212 121.734 120.500 0.037 0.000 2.733 372 R HA 0.449 4.785 4.340 -0.006 0.000 0.272 372 R C -1.447 174.848 176.300 -0.007 0.000 1.029 372 R CA -0.887 55.232 56.100 0.031 0.000 0.888 372 R CB 0.581 30.896 30.300 0.026 0.000 1.251 372 R HN 0.362 nan 8.270 nan 0.000 0.464 373 L N 1.166 122.375 121.223 -0.023 0.000 2.325 373 L HA 0.573 4.910 4.340 -0.006 0.000 0.279 373 L C 0.214 176.973 176.870 -0.185 0.000 1.054 373 L CA -0.760 53.980 54.840 -0.166 0.000 0.804 373 L CB 1.309 43.248 42.059 -0.201 0.000 1.200 373 L HN 0.601 nan 8.230 nan 0.000 0.436 374 R N 2.931 123.249 120.500 -0.304 0.000 2.487 374 R HA 0.367 4.703 4.340 -0.006 0.000 0.288 374 R C -1.487 174.697 176.300 -0.193 0.000 1.394 374 R CA -0.533 55.474 56.100 -0.156 0.000 1.155 374 R CB 0.545 30.796 30.300 -0.082 0.000 1.156 374 R HN 0.337 nan 8.270 nan 0.000 0.553 375 F N 1.909 121.871 119.950 0.021 0.000 2.443 375 F HA 0.167 4.690 4.527 -0.006 0.000 0.353 375 F C 1.183 177.075 175.800 0.154 0.000 1.101 375 F CA 0.172 58.224 58.000 0.087 0.000 1.226 375 F CB 1.767 40.780 39.000 0.021 0.000 1.140 375 F HN 0.354 nan 8.300 nan 0.000 0.557 376 T N 1.645 116.429 114.554 0.384 0.000 3.401 376 T HA 0.326 4.672 4.350 -0.006 0.000 0.341 376 T C -2.842 172.080 174.700 0.370 0.000 1.674 376 T CA -2.262 60.078 62.100 0.401 0.000 1.600 376 T CB 0.128 69.239 68.868 0.404 0.000 0.974 376 T HN 0.147 nan 8.240 nan 0.000 0.672 377 P HA 0.217 nan 4.420 nan 0.000 0.267 377 P C 0.131 177.685 177.300 0.423 0.000 1.205 377 P CA 0.187 63.462 63.100 0.291 0.000 0.765 377 P CB 0.978 32.895 31.700 0.361 0.000 0.828 378 S N 3.027 119.076 115.700 0.582 0.000 2.759 378 S HA 0.587 5.053 4.470 -0.006 0.000 0.310 378 S C -2.003 172.801 174.600 0.340 0.000 1.123 378 S CA -1.720 56.691 58.200 0.352 0.000 0.959 378 S CB 1.094 64.425 63.200 0.218 0.000 1.172 378 S HN 0.094 nan 8.310 nan 0.000 0.539 379 P HA -0.042 nan 4.420 nan 0.000 0.219 379 P C 1.409 178.848 177.300 0.232 0.000 1.146 379 P CA 1.054 64.290 63.100 0.227 0.000 0.808 379 P CB -0.381 31.389 31.700 0.116 0.000 0.779 380 V N -5.024 114.934 119.914 0.073 0.000 3.623 380 V HA 0.040 4.156 4.120 -0.006 0.000 0.271 380 V C 0.670 176.648 176.094 -0.193 0.000 1.248 380 V CA 0.548 62.816 62.300 -0.052 0.000 1.156 380 V CB -1.983 29.797 31.823 -0.071 0.000 0.870 380 V HN 0.109 nan 8.190 nan 0.000 0.453 381 H N 2.733 121.751 119.070 -0.086 0.000 2.855 381 H HA 0.360 4.913 4.556 -0.006 0.000 0.238 381 H C 0.386 175.491 175.328 -0.371 0.000 1.847 381 H CA -0.316 55.579 56.048 -0.254 0.000 1.368 381 H CB -0.259 29.278 29.762 -0.375 0.000 1.758 381 H HN 0.762 nan 8.280 nan 0.000 0.546 382 D N 0.374 120.661 120.400 -0.188 0.000 2.352 382 D HA -0.105 4.531 4.640 -0.006 0.000 0.238 382 D C 1.224 177.397 176.300 -0.211 0.000 1.286 382 D CA -0.483 53.365 54.000 -0.253 0.000 0.923 382 D CB 1.026 41.797 40.800 -0.049 0.000 1.146 382 D HN 0.116 nan 8.370 nan 0.000 0.471 383 L N -0.115 121.027 121.223 -0.135 0.000 2.131 383 L HA -0.142 4.195 4.340 -0.006 0.000 0.210 383 L C 2.281 179.143 176.870 -0.013 0.000 1.092 383 L CA 1.742 56.552 54.840 -0.050 0.000 0.759 383 L CB -1.459 40.607 42.059 0.011 0.000 0.903 383 L HN 0.740 nan 8.230 nan 0.000 0.435 384 K N -0.286 120.117 120.400 0.005 0.000 2.025 384 K HA -0.179 4.137 4.320 -0.006 0.000 0.207 384 K C 2.118 178.754 176.600 0.059 0.000 1.049 384 K CA 1.028 57.330 56.287 0.026 0.000 0.933 384 K CB 0.085 32.608 32.500 0.038 0.000 0.714 384 K HN 0.216 nan 8.250 nan 0.000 0.438 385 Q N 0.784 120.644 119.800 0.100 0.000 2.045 385 Q HA -0.204 4.133 4.340 -0.006 0.000 0.206 385 Q C 2.276 178.463 176.000 0.312 0.000 0.991 385 Q CA 1.852 57.793 55.803 0.231 0.000 0.851 385 Q CB -0.321 28.552 28.738 0.224 0.000 0.911 385 Q HN 0.484 nan 8.270 nan 0.000 0.418 386 I N 0.703 121.411 120.570 0.230 0.000 2.208 386 I HA -0.294 3.872 4.170 -0.006 0.000 0.245 386 I C 1.931 177.995 176.117 -0.087 0.000 1.097 386 I CA 1.531 62.897 61.300 0.110 0.000 1.363 386 I CB -0.366 37.662 38.000 0.047 0.000 1.051 386 I HN 0.209 nan 8.210 nan 0.000 0.413 387 D N 0.638 120.980 120.400 -0.096 0.000 2.117 387 D HA -0.139 4.497 4.640 -0.006 0.000 0.197 387 D C 2.171 178.309 176.300 -0.271 0.000 0.987 387 D CA 1.516 55.370 54.000 -0.243 0.000 0.829 387 D CB -0.186 40.485 40.800 -0.215 0.000 0.961 387 D HN 0.324 nan 8.370 nan 0.000 0.460 388 G N 0.557 109.316 108.800 -0.068 0.000 2.514 388 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.217 388 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.217 388 G C 1.511 176.390 174.900 -0.035 0.000 1.198 388 G CA 1.049 46.165 45.100 0.028 0.000 0.780 388 G HN 0.323 nan 8.290 nan 0.000 0.565 389 L N 0.751 121.901 121.223 -0.121 0.000 2.012 389 L HA -0.044 4.292 4.340 -0.006 0.000 0.210 389 L C 2.948 179.589 176.870 -0.382 0.000 1.073 389 L CA 1.609 56.230 54.840 -0.365 0.000 0.748 389 L CB -0.660 40.863 42.059 -0.893 0.000 0.891 389 L HN 0.098 nan 8.230 nan 0.000 0.431 390 V N -0.457 119.238 119.914 -0.366 0.000 2.343 390 V HA -0.351 3.766 4.120 -0.006 0.000 0.247 390 V C 2.409 178.403 176.094 -0.167 0.000 1.051 390 V CA 2.231 64.338 62.300 -0.322 0.000 1.036 390 V CB -0.946 30.692 31.823 -0.307 0.000 0.654 390 V HN 0.623 nan 8.190 nan 0.000 0.451 391 H N -0.387 118.594 119.070 -0.148 0.000 2.422 391 H HA -0.123 4.429 4.556 -0.006 0.000 0.298 391 H C 2.288 177.531 175.328 -0.142 0.000 1.098 391 H CA 1.039 57.028 56.048 -0.098 0.000 1.315 391 H CB 0.016 29.760 29.762 -0.030 0.000 1.382 391 H HN 0.489 nan 8.280 nan 0.000 0.523 392 A N 0.647 123.410 122.820 -0.094 0.000 1.898 392 A HA -0.181 4.136 4.320 -0.006 0.000 0.216 392 A C 2.265 179.596 177.584 -0.422 0.000 1.181 392 A CA 1.390 53.178 52.037 -0.415 0.000 0.620 392 A CB -0.488 18.250 19.000 -0.436 0.000 0.819 392 A HN 0.268 nan 8.150 nan 0.000 0.442 393 M N -0.174 119.262 119.600 -0.275 0.000 2.117 393 M HA -0.151 4.325 4.480 -0.006 0.000 0.262 393 M C 1.738 177.980 176.300 -0.098 0.000 1.065 393 M CA 2.184 57.367 55.300 -0.195 0.000 1.114 393 M CB -0.332 32.071 32.600 -0.329 0.000 1.361 393 M HN 0.532 nan 8.290 nan 0.000 0.408 394 D N -0.358 119.975 120.400 -0.111 0.000 2.087 394 D HA -0.180 4.456 4.640 -0.006 0.000 0.192 394 D C 1.855 178.184 176.300 0.047 0.000 0.993 394 D CA 1.604 55.587 54.000 -0.029 0.000 0.828 394 D CB -0.238 40.555 40.800 -0.011 0.000 0.968 394 D HN 0.381 nan 8.370 nan 0.000 0.448 395 L N 0.094 121.321 121.223 0.007 0.000 2.129 395 L HA -0.159 4.177 4.340 -0.006 0.000 0.212 395 L C 2.645 179.571 176.870 0.093 0.000 1.087 395 L CA 0.624 55.495 54.840 0.051 0.000 0.757 395 L CB -0.404 41.702 42.059 0.077 0.000 0.896 395 L HN 0.239 nan 8.230 nan 0.000 0.434 396 L N -1.505 119.749 121.223 0.053 0.000 2.156 396 L HA -0.181 4.156 4.340 -0.006 0.000 0.208 396 L C 2.123 179.119 176.870 0.210 0.000 1.095 396 L CA 1.035 55.957 54.840 0.137 0.000 0.770 396 L CB -0.179 41.939 42.059 0.099 0.000 0.914 396 L HN 0.386 nan 8.230 nan 0.000 0.439 397 W N -0.527 120.766 121.300 -0.012 0.000 3.197 397 W HA 0.213 4.869 4.660 -0.007 0.000 0.274 397 W C 1.009 177.534 176.519 0.010 0.000 1.297 397 W CA 0.461 57.807 57.345 0.002 0.000 1.662 397 W CB 0.360 29.808 29.460 -0.021 0.000 1.106 397 W HN 0.208 nan 8.180 nan 0.000 0.663 398 A N 1.137 124.069 122.820 0.188 0.000 2.827 398 A HA 0.431 4.747 4.320 -0.006 0.000 0.300 398 A C 0.121 177.747 177.584 0.070 0.000 1.237 398 A CA -0.055 52.047 52.037 0.109 0.000 0.964 398 A CB -0.050 19.010 19.000 0.100 0.000 1.143 398 A HN 0.226 nan 8.150 nan 0.000 0.554 399 R N 0.000 120.530 120.500 0.050 0.000 2.786 399 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 399 R CA 0.000 56.123 56.100 0.039 0.000 0.921 399 R CB 0.000 30.343 30.300 0.072 0.000 0.687 399 R HN 0.000 nan 8.270 nan 0.000 0.535