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 1veo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIFLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 2 V N 1.716 121.608 119.914 -0.037 0.000 2.740 2 V HA 0.180 4.303 4.120 0.005 0.000 0.303 2 V C 0.916 177.022 176.094 0.019 0.000 1.054 2 V CA 1.373 63.665 62.300 -0.012 0.000 1.106 2 V CB 0.182 31.892 31.823 -0.187 0.000 0.957 2 V HN 1.020 nan 8.190 nan 0.000 0.486 3 N N 2.882 121.610 118.700 0.046 0.000 2.780 3 N HA -0.204 4.539 4.740 0.005 0.000 0.248 3 N C 0.943 176.510 175.510 0.096 0.000 1.102 3 N CA 0.275 53.364 53.050 0.064 0.000 0.697 3 N CB -1.141 37.373 38.487 0.045 0.000 1.028 3 N HN 1.354 nan 8.380 nan 0.000 0.554 4 G N -0.618 108.265 108.800 0.139 0.000 2.175 4 G HA2 -0.396 3.568 3.960 0.005 0.000 0.265 4 G HA3 -0.396 3.568 3.960 0.005 0.000 0.265 4 G C 0.202 175.164 174.900 0.103 0.000 0.979 4 G CA 1.336 46.543 45.100 0.179 0.000 0.663 4 G HN 0.531 nan 8.290 nan 0.000 0.533 5 K N -0.188 120.259 120.400 0.079 0.000 2.209 5 K HA 0.627 4.950 4.320 0.005 0.000 0.238 5 K C 1.060 177.682 176.600 0.036 0.000 1.028 5 K CA -0.265 56.055 56.287 0.056 0.000 0.935 5 K CB 0.957 33.481 32.500 0.040 0.000 1.162 5 K HN 0.229 nan 8.250 nan 0.000 0.485 6 G N 0.085 108.896 108.800 0.018 0.000 2.938 6 G HA2 0.428 4.391 3.960 0.005 0.000 0.258 6 G HA3 0.428 4.391 3.960 0.005 0.000 0.258 6 G C -0.262 174.631 174.900 -0.011 0.000 1.356 6 G CA -1.020 44.074 45.100 -0.011 0.000 1.052 6 G HN 0.654 nan 8.290 nan 0.000 0.550 7 M N -0.121 119.456 119.600 -0.038 0.000 2.232 7 M HA 0.276 4.759 4.480 0.005 0.000 0.321 7 M C 0.143 176.466 176.300 0.039 0.000 1.101 7 M CA -0.490 54.814 55.300 0.007 0.000 1.181 7 M CB 0.356 32.899 32.600 -0.095 0.000 1.432 7 M HN 0.375 nan 8.290 nan 0.000 0.457 8 N N 2.834 121.603 118.700 0.116 0.000 2.452 8 N HA 0.134 4.878 4.740 0.005 0.000 0.266 8 N C -1.782 173.796 175.510 0.114 0.000 1.209 8 N CA -1.436 51.687 53.050 0.122 0.000 0.929 8 N CB 0.821 39.418 38.487 0.183 0.000 1.063 8 N HN 0.508 nan 8.380 nan 0.000 0.472 9 P HA -0.063 nan 4.420 nan 0.000 0.225 9 P C -0.188 177.141 177.300 0.048 0.000 1.148 9 P CA 1.016 64.137 63.100 0.036 0.000 0.779 9 P CB 0.469 32.176 31.700 0.011 0.000 0.780 10 D N -1.764 118.680 120.400 0.072 0.000 2.340 10 D HA -0.005 4.638 4.640 0.005 0.000 0.217 10 D C 0.610 176.945 176.300 0.059 0.000 1.081 10 D CA -0.416 53.608 54.000 0.041 0.000 0.842 10 D CB -0.656 40.167 40.800 0.038 0.000 0.934 10 D HN 0.211 nan 8.370 nan 0.000 0.511 11 Y N 2.470 122.786 120.300 0.028 0.000 2.811 11 Y HA -0.056 4.497 4.550 0.005 0.000 0.334 11 Y C 0.052 175.927 175.900 -0.042 0.000 1.247 11 Y CA 0.446 58.583 58.100 0.061 0.000 1.526 11 Y CB 0.313 38.867 38.460 0.157 0.000 1.284 11 Y HN -0.301 nan 8.280 nan 0.000 0.586 12 K N 4.185 123.972 120.400 -1.020 0.000 2.527 12 K HA 0.729 5.052 4.320 0.005 0.000 0.260 12 K C -1.527 174.311 176.600 -1.271 0.000 0.937 12 K CA -0.946 54.759 56.287 -0.970 0.000 0.826 12 K CB 1.916 33.975 32.500 -0.735 0.000 1.359 12 K HN 0.667 nan 8.250 nan 0.000 0.434 13 A N 2.139 124.470 122.820 -0.814 0.000 2.301 13 A HA 0.698 5.021 4.320 0.005 0.000 0.312 13 A C -1.444 175.948 177.584 -0.320 0.000 1.182 13 A CA -0.286 51.513 52.037 -0.396 0.000 0.826 13 A CB 0.218 19.176 19.000 -0.070 0.000 1.134 13 A HN 0.561 nan 8.150 nan 0.000 0.501 14 Y N 0.352 120.844 120.300 0.320 0.000 2.536 14 Y HA 0.607 5.161 4.550 0.005 0.000 0.347 14 Y C -0.185 175.841 175.900 0.210 0.000 1.000 14 Y CA -0.987 57.269 58.100 0.259 0.000 1.051 14 Y CB 1.930 40.432 38.460 0.071 0.000 1.259 14 Y HN 0.596 nan 8.280 nan 0.000 0.468 15 L N 3.512 124.775 121.223 0.067 0.000 2.333 15 L HA 0.497 4.840 4.340 0.005 0.000 0.280 15 L C -0.963 175.842 176.870 -0.108 0.000 1.004 15 L CA -1.047 53.589 54.840 -0.340 0.000 0.820 15 L CB 1.493 43.015 42.059 -0.895 0.000 1.247 15 L HN 0.718 nan 8.230 nan 0.000 0.416 16 M N 4.594 124.148 119.600 -0.077 0.000 2.162 16 M HA 0.406 4.890 4.480 0.005 0.000 0.356 16 M C 0.142 176.469 176.300 0.045 0.000 1.303 16 M CA 0.091 55.379 55.300 -0.021 0.000 1.116 16 M CB 1.133 33.723 32.600 -0.016 0.000 1.632 16 M HN 0.612 nan 8.290 nan 0.000 0.469 17 A N 6.666 129.514 122.820 0.046 0.000 2.310 17 A HA 0.654 4.977 4.320 0.005 0.000 0.260 17 A C -2.471 175.106 177.584 -0.012 0.000 1.112 17 A CA -1.079 50.993 52.037 0.058 0.000 0.804 17 A CB -0.893 18.147 19.000 0.068 0.000 1.081 17 A HN 0.681 nan 8.150 nan 0.000 0.499 18 P HA 0.240 nan 4.420 nan 0.000 0.274 18 P C 0.544 177.850 177.300 0.011 0.000 1.246 18 P CA -0.383 62.679 63.100 -0.063 0.000 0.795 18 P CB 0.433 32.038 31.700 -0.159 0.000 1.006 19 L N -0.680 120.581 121.223 0.063 0.000 2.131 19 L HA -0.017 4.326 4.340 0.005 0.000 0.206 19 L C 1.143 178.099 176.870 0.144 0.000 1.087 19 L CA 1.332 56.272 54.840 0.165 0.000 0.767 19 L CB -0.462 41.678 42.059 0.134 0.000 0.917 19 L HN 0.345 nan 8.230 nan 0.000 0.441 20 K N 0.762 121.178 120.400 0.027 0.000 2.168 20 K HA 0.162 4.485 4.320 0.005 0.000 0.258 20 K C -0.064 176.510 176.600 -0.042 0.000 1.010 20 K CA -0.381 55.889 56.287 -0.029 0.000 0.929 20 K CB 0.620 33.083 32.500 -0.061 0.000 0.998 20 K HN -0.028 nan 8.250 nan 0.000 0.479 21 K N 1.570 121.903 120.400 -0.112 0.000 2.355 21 K HA 0.014 4.338 4.320 0.005 0.000 0.270 21 K C 1.375 177.899 176.600 -0.126 0.000 1.003 21 K CA -0.462 55.730 56.287 -0.159 0.000 0.957 21 K CB 0.362 32.589 32.500 -0.456 0.000 0.939 21 K HN 0.388 nan 8.250 nan 0.000 0.482 22 I N 2.983 123.489 120.570 -0.108 0.000 2.151 22 I HA -0.195 3.978 4.170 0.005 0.000 0.243 22 I C -0.833 174.966 176.117 -0.530 0.000 1.080 22 I CA 1.463 62.461 61.300 -0.504 0.000 1.339 22 I CB -2.058 35.264 38.000 -1.130 0.000 1.039 22 I HN 0.530 nan 8.210 nan 0.000 0.409 23 P HA -0.123 nan 4.420 nan 0.000 0.228 23 P C 1.038 178.217 177.300 -0.201 0.000 1.151 23 P CA 1.180 64.054 63.100 -0.376 0.000 0.770 23 P CB -0.079 31.505 31.700 -0.193 0.000 0.786 24 E N -1.655 118.443 120.200 -0.171 0.000 2.474 24 E HA 0.068 4.421 4.350 0.005 0.000 0.195 24 E C 1.038 177.581 176.600 -0.095 0.000 1.039 24 E CA 0.058 56.390 56.400 -0.113 0.000 0.881 24 E CB 0.278 29.916 29.700 -0.103 0.000 0.970 24 E HN 0.123 nan 8.360 nan 0.000 0.486 25 V N -0.774 119.067 119.914 -0.121 0.000 3.137 25 V HA 0.119 4.242 4.120 0.005 0.000 0.236 25 V C 0.774 176.847 176.094 -0.035 0.000 1.260 25 V CA 0.784 63.047 62.300 -0.062 0.000 1.244 25 V CB 1.577 33.354 31.823 -0.076 0.000 1.016 25 V HN 0.118 nan 8.190 nan 0.000 0.477 26 T N -0.218 114.277 114.554 -0.098 0.000 2.647 26 T HA 0.298 4.651 4.350 0.005 0.000 0.302 26 T C -1.852 172.756 174.700 -0.154 0.000 1.389 26 T CA -0.372 61.694 62.100 -0.055 0.000 1.037 26 T CB 1.319 70.225 68.868 0.064 0.000 1.755 26 T HN 0.433 nan 8.240 nan 0.000 0.467 27 N N -0.113 118.538 118.700 -0.083 0.000 2.459 27 N HA 0.201 4.945 4.740 0.005 0.000 0.288 27 N C 0.471 175.953 175.510 -0.046 0.000 1.186 27 N CA -0.732 52.250 53.050 -0.113 0.000 0.917 27 N CB 0.913 39.406 38.487 0.011 0.000 1.219 27 N HN 0.848 nan 8.380 nan 0.000 0.525 28 W N 0.159 121.514 121.300 0.091 0.000 2.374 28 W HA -0.070 4.593 4.660 0.005 0.000 0.288 28 W C 2.301 178.915 176.519 0.158 0.000 1.218 28 W CA 0.574 57.996 57.345 0.128 0.000 1.245 28 W CB 0.049 29.552 29.460 0.070 0.000 1.126 28 W HN 0.713 nan 8.180 nan 0.000 0.545 29 E N -0.144 120.243 120.200 0.311 0.000 2.047 29 E HA -0.181 4.173 4.350 0.005 0.000 0.191 29 E C 1.898 178.601 176.600 0.172 0.000 0.987 29 E CA 1.875 58.396 56.400 0.201 0.000 0.799 29 E CB -0.170 29.613 29.700 0.137 0.000 0.752 29 E HN 0.086 nan 8.360 nan 0.000 0.449 30 T N 0.771 115.427 114.554 0.169 0.000 2.788 30 T HA -0.155 4.198 4.350 0.005 0.000 0.268 30 T C 1.382 176.213 174.700 0.219 0.000 1.044 30 T CA 1.170 63.365 62.100 0.158 0.000 1.139 30 T CB -0.417 68.538 68.868 0.145 0.000 0.867 30 T HN 0.231 nan 8.240 nan 0.000 0.454 31 F N 2.176 122.196 119.950 0.117 0.000 2.102 31 F HA -0.082 4.448 4.527 0.005 0.000 0.298 31 F C 2.204 178.084 175.800 0.134 0.000 1.105 31 F CA 1.364 59.447 58.000 0.139 0.000 1.239 31 F CB -0.404 38.648 39.000 0.088 0.000 0.991 31 F HN 0.176 nan 8.300 nan 0.000 0.474 32 E N -0.078 120.144 120.200 0.037 0.000 2.153 32 E HA -0.234 4.120 4.350 0.005 0.000 0.194 32 E C 1.913 178.458 176.600 -0.091 0.000 0.988 32 E CA 1.479 57.813 56.400 -0.111 0.000 0.811 32 E CB -0.388 29.331 29.700 0.031 0.000 0.746 32 E HN 0.620 nan 8.360 nan 0.000 0.466 33 N N 0.389 119.088 118.700 -0.001 0.000 2.216 33 N HA -0.126 4.617 4.740 0.005 0.000 0.183 33 N C 1.263 176.799 175.510 0.043 0.000 1.017 33 N CA 0.694 53.759 53.050 0.025 0.000 0.861 33 N CB 0.133 38.645 38.487 0.041 0.000 0.986 33 N HN 0.052 nan 8.380 nan 0.000 0.428 34 D N 0.967 121.385 120.400 0.029 0.000 2.144 34 D HA -0.088 4.555 4.640 0.005 0.000 0.199 34 D C 1.950 178.226 176.300 -0.040 0.000 0.984 34 D CA 0.691 54.722 54.000 0.050 0.000 0.834 34 D CB -0.128 40.732 40.800 0.100 0.000 0.955 34 D HN 0.261 nan 8.370 nan 0.000 0.465 35 L N 0.215 121.317 121.223 -0.201 0.000 2.109 35 L HA -0.066 4.278 4.340 0.005 0.000 0.207 35 L C 2.492 179.311 176.870 -0.084 0.000 1.086 35 L CA 0.881 55.587 54.840 -0.225 0.000 0.760 35 L CB -0.206 41.619 42.059 -0.390 0.000 0.910 35 L HN -0.047 nan 8.230 nan 0.000 0.437 36 R N -0.735 119.750 120.500 -0.025 0.000 2.096 36 R HA -0.216 4.127 4.340 0.005 0.000 0.235 36 R C 2.173 178.552 176.300 0.132 0.000 1.127 36 R CA 1.778 57.902 56.100 0.040 0.000 0.968 36 R CB -0.465 29.868 30.300 0.055 0.000 0.861 36 R HN 0.547 nan 8.270 nan 0.000 0.440 37 W N 1.380 122.651 121.300 -0.049 0.000 2.381 37 W HA -0.142 4.521 4.660 0.006 0.000 0.301 37 W C 1.938 178.460 176.519 0.005 0.000 1.205 37 W CA 1.124 58.455 57.345 -0.023 0.000 1.285 37 W CB -0.084 29.353 29.460 -0.038 0.000 1.133 37 W HN 0.148 nan 8.180 nan 0.000 0.521 38 A N 1.026 123.779 122.820 -0.113 0.000 1.902 38 A HA -0.273 4.050 4.320 0.005 0.000 0.217 38 A C 1.993 179.583 177.584 0.011 0.000 1.181 38 A CA 2.119 54.072 52.037 -0.140 0.000 0.623 38 A CB -1.056 17.817 19.000 -0.211 0.000 0.818 38 A HN 0.381 nan 8.150 nan 0.000 0.443 39 K N -0.493 119.902 120.400 -0.008 0.000 2.103 39 K HA -0.205 4.119 4.320 0.005 0.000 0.207 39 K C 2.154 178.734 176.600 -0.034 0.000 1.048 39 K CA 1.686 57.980 56.287 0.011 0.000 0.930 39 K CB -0.211 32.287 32.500 -0.004 0.000 0.716 39 K HN 0.607 nan 8.250 nan 0.000 0.444 40 Q N -0.096 119.657 119.800 -0.079 0.000 2.291 40 Q HA -0.118 4.225 4.340 0.005 0.000 0.206 40 Q C 0.558 176.427 176.000 -0.219 0.000 0.976 40 Q CA 1.292 57.029 55.803 -0.110 0.000 0.875 40 Q CB 0.036 28.741 28.738 -0.054 0.000 0.927 40 Q HN 0.395 nan 8.270 nan 0.000 0.450 41 N N -1.417 117.101 118.700 -0.302 0.000 2.235 41 N HA 0.134 4.878 4.740 0.005 0.000 0.209 41 N C 0.204 175.586 175.510 -0.214 0.000 1.122 41 N CA 0.519 53.392 53.050 -0.295 0.000 0.845 41 N CB 1.377 39.618 38.487 -0.411 0.000 1.004 41 N HN 0.268 nan 8.380 nan 0.000 0.499 42 G N -0.429 108.277 108.800 -0.157 0.000 2.179 42 G HA2 -0.246 3.717 3.960 0.005 0.000 0.220 42 G HA3 -0.246 3.717 3.960 0.005 0.000 0.220 42 G C -0.237 174.561 174.900 -0.170 0.000 0.990 42 G CA -0.610 44.393 45.100 -0.161 0.000 0.646 42 G HN 0.191 nan 8.290 nan 0.000 0.517 43 F N 0.190 120.144 119.950 0.007 0.000 2.427 43 F HA 0.578 5.109 4.527 0.005 0.000 0.352 43 F C 1.304 177.117 175.800 0.022 0.000 1.100 43 F CA -0.519 57.481 58.000 -0.001 0.000 1.191 43 F CB 0.884 39.839 39.000 -0.075 0.000 1.128 43 F HN 0.077 nan 8.300 nan 0.000 0.533 44 Y N 2.653 122.994 120.300 0.067 0.000 2.347 44 Y HA 0.513 5.066 4.550 0.006 0.000 0.294 44 Y C 0.568 176.552 175.900 0.139 0.000 1.117 44 Y CA 0.657 58.780 58.100 0.039 0.000 1.184 44 Y CB 0.158 38.574 38.460 -0.074 0.000 1.047 44 Y HN 0.491 nan 8.280 nan 0.000 0.546 45 A N -0.095 122.854 122.820 0.216 0.000 2.609 45 A HA 0.517 4.840 4.320 0.005 0.000 0.291 45 A C -1.922 175.757 177.584 0.158 0.000 1.096 45 A CA -0.666 51.429 52.037 0.097 0.000 0.684 45 A CB 0.550 19.607 19.000 0.095 0.000 1.282 45 A HN 0.194 nan 8.150 nan 0.000 0.412 46 I N 1.824 122.428 120.570 0.057 0.000 2.354 46 I HA 0.540 4.714 4.170 0.005 0.000 0.292 46 I C 0.382 176.498 176.117 -0.001 0.000 0.989 46 I CA -0.131 61.208 61.300 0.065 0.000 1.188 46 I CB 1.588 39.684 38.000 0.161 0.000 1.342 46 I HN 0.822 nan 8.210 nan 0.000 0.457 47 T N 4.888 119.395 114.554 -0.079 0.000 2.845 47 T HA 0.578 4.931 4.350 0.005 0.000 0.288 47 T C -0.625 173.931 174.700 -0.240 0.000 0.980 47 T CA -0.583 61.378 62.100 -0.232 0.000 1.071 47 T CB 1.586 70.299 68.868 -0.258 0.000 0.941 47 T HN 0.442 nan 8.240 nan 0.000 0.487 48 V N 2.306 121.950 119.914 -0.450 0.000 2.888 48 V HA 0.414 4.537 4.120 0.005 0.000 0.309 48 V C -1.369 174.197 176.094 -0.880 0.000 1.114 48 V CA -0.947 60.965 62.300 -0.646 0.000 0.940 48 V CB 2.215 33.430 31.823 -1.013 0.000 1.021 48 V HN 1.078 nan 8.190 nan 0.000 0.426 49 D N 5.188 125.121 120.400 -0.779 0.000 2.308 49 D HA 0.307 4.950 4.640 0.005 0.000 0.251 49 D C -1.223 174.433 176.300 -1.074 0.000 1.127 49 D CA 0.308 53.726 54.000 -0.970 0.000 0.876 49 D CB 1.299 41.345 40.800 -1.256 0.000 1.176 49 D HN 0.339 nan 8.370 nan 0.000 0.446 50 F N 1.876 121.431 119.950 -0.659 0.000 2.366 50 F HA 0.246 4.776 4.527 0.005 0.000 0.366 50 F C -0.187 175.376 175.800 -0.395 0.000 1.096 50 F CA -1.294 56.486 58.000 -0.366 0.000 1.060 50 F CB 0.355 39.273 39.000 -0.136 0.000 1.282 50 F HN 0.226 nan 8.300 nan 0.000 0.450 51 W N 3.498 124.896 121.300 0.164 0.000 2.251 51 W HA 0.033 4.696 4.660 0.005 0.000 0.327 51 W C 1.091 177.724 176.519 0.189 0.000 1.361 51 W CA -0.485 56.909 57.345 0.082 0.000 1.234 51 W CB 0.409 29.871 29.460 0.002 0.000 1.212 51 W HN 0.656 nan 8.180 nan 0.000 0.557 52 W N 2.814 124.214 121.300 0.167 0.000 2.342 52 W HA -0.131 4.532 4.660 0.006 0.000 0.297 52 W C 1.938 178.519 176.519 0.103 0.000 1.213 52 W CA 2.037 59.440 57.345 0.098 0.000 1.251 52 W CB -1.010 28.454 29.460 0.007 0.000 1.136 52 W HN 0.482 nan 8.180 nan 0.000 0.526 53 G N -0.259 108.655 108.800 0.190 0.000 2.501 53 G HA2 -0.263 3.700 3.960 0.005 0.000 0.220 53 G HA3 -0.263 3.700 3.960 0.005 0.000 0.220 53 G C 1.196 176.131 174.900 0.059 0.000 1.114 53 G CA 1.338 46.433 45.100 -0.008 0.000 0.757 53 G HN 0.238 nan 8.290 nan 0.000 0.559 54 D N -0.145 120.363 120.400 0.181 0.000 2.323 54 D HA 0.092 4.735 4.640 0.005 0.000 0.218 54 D C 2.597 178.979 176.300 0.136 0.000 0.973 54 D CA 0.311 54.401 54.000 0.150 0.000 0.890 54 D CB -0.049 40.874 40.800 0.207 0.000 1.011 54 D HN 0.298 nan 8.370 nan 0.000 0.499 55 M N -0.130 119.587 119.600 0.196 0.000 2.562 55 M HA 0.049 4.532 4.480 0.005 0.000 0.257 55 M C 0.726 177.134 176.300 0.180 0.000 1.099 55 M CA 0.892 56.251 55.300 0.098 0.000 1.099 55 M CB 0.457 33.136 32.600 0.132 0.000 1.427 55 M HN -0.174 nan 8.290 nan 0.000 0.489 56 E N 0.236 120.582 120.200 0.244 0.000 3.918 56 E HA 0.063 4.417 4.350 0.005 0.000 0.183 56 E C 0.777 177.491 176.600 0.190 0.000 1.021 56 E CA -0.072 56.452 56.400 0.206 0.000 1.431 56 E CB 0.626 30.611 29.700 0.475 0.000 1.140 56 E HN 0.189 nan 8.360 nan 0.000 0.435 57 K N 0.529 120.988 120.400 0.099 0.000 1.985 57 K HA -0.143 4.181 4.320 0.005 0.000 0.210 57 K C 1.458 178.153 176.600 0.158 0.000 1.047 57 K CA 1.502 57.840 56.287 0.085 0.000 0.932 57 K CB 0.135 32.654 32.500 0.032 0.000 0.716 57 K HN 0.149 nan 8.250 nan 0.000 0.439 58 N N 0.076 118.809 118.700 0.056 0.000 2.021 58 N HA -0.124 4.619 4.740 0.005 0.000 0.198 58 N C 1.047 176.499 175.510 -0.096 0.000 1.041 58 N CA 1.716 54.762 53.050 -0.008 0.000 0.862 58 N CB -0.266 38.183 38.487 -0.063 0.000 1.048 58 N HN 0.419 nan 8.380 nan 0.000 0.427 59 G N -0.891 107.712 108.800 -0.328 0.000 2.495 59 G HA2 0.175 4.139 3.960 0.005 0.000 0.294 59 G HA3 0.175 4.139 3.960 0.005 0.000 0.294 59 G C -1.907 172.224 174.900 -1.283 0.000 1.397 59 G CA -0.626 43.880 45.100 -0.989 0.000 0.790 59 G HN 0.051 nan 8.290 nan 0.000 0.486 60 D N 0.331 119.626 120.400 -1.842 0.000 2.531 60 D HA 0.281 4.924 4.640 0.005 0.000 0.239 60 D C 0.949 176.841 176.300 -0.680 0.000 1.144 60 D CA 1.080 54.277 54.000 -1.337 0.000 0.869 60 D CB 0.538 40.745 40.800 -0.989 0.000 1.160 60 D HN 0.421 nan 8.370 nan 0.000 0.484 61 Q N 1.182 120.611 119.800 -0.618 0.000 2.362 61 Q HA -0.256 4.087 4.340 0.005 0.000 0.220 61 Q C -0.513 175.069 176.000 -0.696 0.000 0.713 61 Q CA 0.982 56.400 55.803 -0.642 0.000 1.345 61 Q CB -1.791 26.819 28.738 -0.214 0.000 1.570 61 Q HN 0.771 nan 8.270 nan 0.000 0.701 62 Q N 0.301 119.703 119.800 -0.663 0.000 2.673 62 Q HA 0.370 4.714 4.340 0.005 0.000 0.224 62 Q C -0.496 175.293 176.000 -0.352 0.000 1.226 62 Q CA -0.225 55.352 55.803 -0.376 0.000 1.019 62 Q CB 0.157 28.733 28.738 -0.271 0.000 1.312 62 Q HN 0.038 nan 8.270 nan 0.000 0.566 63 F N 0.723 120.666 119.950 -0.012 0.000 2.370 63 F HA 0.273 4.803 4.527 0.005 0.000 0.324 63 F C 0.687 176.369 175.800 -0.197 0.000 1.116 63 F CA -0.648 57.265 58.000 -0.145 0.000 1.123 63 F CB 0.855 39.792 39.000 -0.104 0.000 1.238 63 F HN 0.212 nan 8.300 nan 0.000 0.536 64 D N 1.432 121.723 120.400 -0.180 0.000 2.323 64 D HA 0.199 4.843 4.640 0.005 0.000 0.242 64 D C -0.842 175.317 176.300 -0.236 0.000 1.347 64 D CA -0.251 53.686 54.000 -0.105 0.000 0.988 64 D CB 0.225 41.020 40.800 -0.008 0.000 1.314 64 D HN 0.267 nan 8.370 nan 0.000 0.564 65 F N 1.288 121.319 119.950 0.135 0.000 2.639 65 F HA 0.069 4.599 4.527 0.005 0.000 0.302 65 F C 2.450 178.249 175.800 -0.001 0.000 1.097 65 F CA -0.074 57.952 58.000 0.043 0.000 1.294 65 F CB 0.272 39.249 39.000 -0.038 0.000 1.027 65 F HN 0.290 nan 8.300 nan 0.000 0.550 66 S N -0.297 115.505 115.700 0.170 0.000 2.374 66 S HA -0.337 4.136 4.470 0.005 0.000 0.227 66 S C 2.067 176.738 174.600 0.119 0.000 1.037 66 S CA 1.479 59.755 58.200 0.128 0.000 1.024 66 S CB -1.051 62.227 63.200 0.129 0.000 0.861 66 S HN 0.503 nan 8.310 nan 0.000 0.456 67 Y N 2.693 123.040 120.300 0.078 0.000 2.163 67 Y HA 0.147 4.700 4.550 0.005 0.000 0.288 67 Y C 2.713 178.651 175.900 0.064 0.000 1.136 67 Y CA 0.877 59.056 58.100 0.131 0.000 1.147 67 Y CB -1.120 37.450 38.460 0.183 0.000 0.987 67 Y HN 0.323 nan 8.280 nan 0.000 0.509 68 A N 0.351 123.031 122.820 -0.232 0.000 1.917 68 A HA -0.291 4.032 4.320 0.005 0.000 0.219 68 A C 2.094 179.401 177.584 -0.461 0.000 1.182 68 A CA 2.186 53.779 52.037 -0.740 0.000 0.633 68 A CB -0.782 17.627 19.000 -0.986 0.000 0.819 68 A HN 0.707 nan 8.150 nan 0.000 0.448 69 Q N -1.432 118.185 119.800 -0.305 0.000 2.046 69 Q HA -0.183 4.160 4.340 0.005 0.000 0.200 69 Q C 2.375 178.113 176.000 -0.436 0.000 0.975 69 Q CA 1.521 57.125 55.803 -0.332 0.000 0.836 69 Q CB -0.207 28.505 28.738 -0.043 0.000 0.896 69 Q HN 0.554 nan 8.270 nan 0.000 0.428 70 R N 0.690 120.984 120.500 -0.343 0.000 2.081 70 R HA -0.163 4.180 4.340 0.005 0.000 0.235 70 R C 1.795 177.656 176.300 -0.731 0.000 1.131 70 R CA 1.365 57.163 56.100 -0.504 0.000 0.960 70 R CB -0.720 29.328 30.300 -0.420 0.000 0.856 70 R HN 0.262 nan 8.270 nan 0.000 0.436 71 F N 0.422 119.945 119.950 -0.711 0.000 2.102 71 F HA -0.060 4.470 4.527 0.005 0.000 0.298 71 F C 2.017 177.637 175.800 -0.300 0.000 1.105 71 F CA 1.705 59.435 58.000 -0.450 0.000 1.239 71 F CB -0.670 38.181 39.000 -0.248 0.000 0.991 71 F HN 0.135 nan 8.300 nan 0.000 0.474 72 A N -0.434 122.295 122.820 -0.150 0.000 1.972 72 A HA -0.232 4.091 4.320 0.005 0.000 0.219 72 A C 2.064 179.377 177.584 -0.453 0.000 1.169 72 A CA 1.643 53.482 52.037 -0.330 0.000 0.635 72 A CB -0.892 17.640 19.000 -0.779 0.000 0.810 72 A HN 0.503 nan 8.150 nan 0.000 0.446 73 Q N 0.313 119.775 119.800 -0.565 0.000 2.096 73 Q HA -0.111 4.232 4.340 0.005 0.000 0.204 73 Q C 2.212 178.082 176.000 -0.217 0.000 0.982 73 Q CA 2.349 57.981 55.803 -0.287 0.000 0.850 73 Q CB -0.583 27.993 28.738 -0.269 0.000 0.901 73 Q HN 0.526 nan 8.270 nan 0.000 0.422 74 S N -1.090 114.424 115.700 -0.309 0.000 2.387 74 S HA -0.060 4.413 4.470 0.005 0.000 0.226 74 S C 1.852 176.389 174.600 -0.105 0.000 1.026 74 S CA 0.937 59.042 58.200 -0.158 0.000 0.972 74 S CB -0.188 62.996 63.200 -0.025 0.000 0.814 74 S HN 0.255 nan 8.310 nan 0.000 0.477 75 V N 2.100 121.931 119.914 -0.138 0.000 2.343 75 V HA -0.186 3.937 4.120 0.005 0.000 0.247 75 V C 2.416 178.463 176.094 -0.078 0.000 1.051 75 V CA 1.749 63.982 62.300 -0.113 0.000 1.036 75 V CB -0.488 31.310 31.823 -0.042 0.000 0.654 75 V HN 0.447 nan 8.190 nan 0.000 0.451 76 K N 0.206 120.574 120.400 -0.052 0.000 2.026 76 K HA -0.218 4.105 4.320 0.005 0.000 0.208 76 K C 2.012 178.598 176.600 -0.023 0.000 1.048 76 K CA 1.791 58.072 56.287 -0.008 0.000 0.929 76 K CB -0.212 32.322 32.500 0.057 0.000 0.713 76 K HN 0.439 nan 8.250 nan 0.000 0.439 77 N N 0.774 119.452 118.700 -0.036 0.000 2.149 77 N HA -0.157 4.586 4.740 0.005 0.000 0.188 77 N C 1.490 176.979 175.510 -0.034 0.000 1.019 77 N CA 1.406 54.439 53.050 -0.029 0.000 0.857 77 N CB -0.270 38.200 38.487 -0.029 0.000 0.997 77 N HN 0.306 nan 8.380 nan 0.000 0.426 78 A N -0.047 122.737 122.820 -0.061 0.000 2.208 78 A HA 0.356 4.680 4.320 0.005 0.000 0.209 78 A C 1.403 178.952 177.584 -0.058 0.000 1.161 78 A CA 0.800 52.794 52.037 -0.072 0.000 0.782 78 A CB -0.392 18.524 19.000 -0.140 0.000 0.816 78 A HN 0.317 nan 8.150 nan 0.000 0.477 79 G N -1.401 107.369 108.800 -0.050 0.000 2.198 79 G HA2 -0.215 3.748 3.960 0.005 0.000 0.257 79 G HA3 -0.215 3.748 3.960 0.005 0.000 0.257 79 G C 0.078 174.938 174.900 -0.067 0.000 1.042 79 G CA 0.702 45.776 45.100 -0.042 0.000 0.791 79 G HN 0.283 nan 8.290 nan 0.000 0.502 80 M N -1.360 118.187 119.600 -0.090 0.000 2.872 80 M HA 0.627 5.110 4.480 0.005 0.000 0.290 80 M C 0.254 176.468 176.300 -0.143 0.000 1.180 80 M CA -0.495 54.727 55.300 -0.129 0.000 0.839 80 M CB 1.508 34.032 32.600 -0.126 0.000 1.667 80 M HN -0.011 nan 8.290 nan 0.000 0.512 81 K N 1.477 121.752 120.400 -0.208 0.000 2.340 81 K HA 0.727 5.051 4.320 0.005 0.000 0.244 81 K C -0.821 175.721 176.600 -0.098 0.000 0.973 81 K CA -0.501 55.672 56.287 -0.190 0.000 0.828 81 K CB 2.327 34.597 32.500 -0.384 0.000 1.226 81 K HN 0.788 nan 8.250 nan 0.000 0.437 82 M N -0.257 119.310 119.600 -0.055 0.000 2.619 82 M HA 0.615 5.099 4.480 0.005 0.000 0.297 82 M C -0.990 175.222 176.300 -0.147 0.000 1.229 82 M CA -0.839 54.447 55.300 -0.024 0.000 0.860 82 M CB 1.859 34.535 32.600 0.125 0.000 1.741 82 M HN 0.382 nan 8.290 nan 0.000 0.462 83 I N 3.470 123.887 120.570 -0.255 0.000 2.466 83 I HA 0.410 4.584 4.170 0.005 0.000 0.279 83 I C -2.354 173.472 176.117 -0.484 0.000 1.033 83 I CA -1.824 59.199 61.300 -0.461 0.000 1.123 83 I CB 2.013 39.574 38.000 -0.733 0.000 1.237 83 I HN 0.489 nan 8.210 nan 0.000 0.460 84 P HA 0.296 nan 4.420 nan 0.000 0.279 84 P C -0.694 176.342 177.300 -0.440 0.000 1.239 84 P CA -0.080 62.782 63.100 -0.397 0.000 0.789 84 P CB 1.510 33.214 31.700 0.007 0.000 0.933 85 I N 3.799 124.090 120.570 -0.465 0.000 2.355 85 I HA 0.322 4.495 4.170 0.005 0.000 0.288 85 I C 0.795 176.701 176.117 -0.352 0.000 0.999 85 I CA -0.860 60.258 61.300 -0.304 0.000 1.163 85 I CB 1.390 39.249 38.000 -0.235 0.000 1.316 85 I HN 0.139 nan 8.210 nan 0.000 0.454 86 I N 5.593 125.971 120.570 -0.320 0.000 2.270 86 I HA 0.052 4.225 4.170 0.005 0.000 0.300 86 I C 0.329 176.332 176.117 -0.190 0.000 1.186 86 I CA 0.165 61.275 61.300 -0.317 0.000 1.431 86 I CB -0.125 37.663 38.000 -0.355 0.000 1.485 86 I HN 0.549 nan 8.210 nan 0.000 0.650 87 S N 3.238 118.795 115.700 -0.238 0.000 2.686 87 S HA 0.029 4.502 4.470 0.005 0.000 0.324 87 S C 1.352 175.935 174.600 -0.029 0.000 1.172 87 S CA -0.383 57.704 58.200 -0.188 0.000 1.127 87 S CB -0.155 62.596 63.200 -0.748 0.000 1.338 87 S HN 0.690 nan 8.310 nan 0.000 0.547 88 T N -0.054 114.533 114.554 0.056 0.000 3.278 88 T HA 0.074 4.428 4.350 0.005 0.000 0.251 88 T C 0.468 175.406 174.700 0.396 0.000 1.039 88 T CA -0.383 61.767 62.100 0.084 0.000 0.935 88 T CB -0.505 68.025 68.868 -0.564 0.000 1.034 88 T HN 0.764 nan 8.240 nan 0.000 0.575 89 H N -0.821 118.447 119.070 0.331 0.000 2.737 89 H HA 0.519 5.078 4.556 0.006 0.000 0.358 89 H C -0.664 174.896 175.328 0.386 0.000 1.187 89 H CA -1.127 55.125 56.048 0.340 0.000 1.221 89 H CB 1.217 31.143 29.762 0.273 0.000 1.799 89 H HN 0.218 nan 8.280 nan 0.000 0.568 90 Q N 0.683 120.664 119.800 0.301 0.000 2.314 90 Q HA 0.272 4.615 4.340 0.005 0.000 0.258 90 Q C -0.960 175.034 176.000 -0.009 0.000 0.954 90 Q CA -0.542 55.322 55.803 0.102 0.000 0.890 90 Q CB 0.802 29.601 28.738 0.102 0.000 1.210 90 Q HN 0.583 nan 8.270 nan 0.000 0.410 91 c N 4.066 122.403 118.600 -0.438 0.000 2.285 91 c HA 0.856 5.429 4.570 0.005 0.000 0.335 91 c C 0.108 173.985 174.090 -0.356 0.000 1.267 91 c CA 1.057 56.964 56.329 -0.703 0.000 1.762 91 c CB -0.870 40.558 42.510 -1.803 0.000 2.365 91 c HN 0.994 nan 8.230 nan 0.000 0.527 92 G N 3.847 112.548 108.800 -0.165 0.000 2.885 92 G HA2 0.466 4.430 3.960 0.005 0.000 0.685 92 G HA3 0.466 4.430 3.960 0.005 0.000 0.685 92 G C 0.418 175.291 174.900 -0.045 0.000 1.216 92 G CA 0.189 45.224 45.100 -0.108 0.000 0.790 92 G HN 2.341 nan 8.290 nan 0.000 0.631 93 G N 0.613 109.399 108.800 -0.024 0.000 2.238 93 G HA2 -0.189 3.774 3.960 0.005 0.000 0.217 93 G HA3 -0.189 3.774 3.960 0.005 0.000 0.217 93 G C 0.248 175.157 174.900 0.015 0.000 0.996 93 G CA 0.660 45.756 45.100 -0.007 0.000 0.632 93 G HN 1.292 nan 8.290 nan 0.000 0.503 94 N N -0.815 117.904 118.700 0.032 0.000 2.459 94 N HA 0.552 5.296 4.740 0.005 0.000 0.288 94 N C -0.019 175.524 175.510 0.055 0.000 1.186 94 N CA -0.327 52.758 53.050 0.058 0.000 0.917 94 N CB 2.654 41.191 38.487 0.084 0.000 1.219 94 N HN 0.243 nan 8.380 nan 0.000 0.525 95 V N 1.482 121.437 119.914 0.068 0.000 2.539 95 V HA 0.166 4.289 4.120 0.005 0.000 0.300 95 V C 1.196 177.314 176.094 0.040 0.000 1.019 95 V CA 1.911 64.234 62.300 0.038 0.000 1.160 95 V CB -0.559 31.277 31.823 0.022 0.000 0.901 95 V HN 0.945 nan 8.190 nan 0.000 0.481 96 G N 4.506 113.320 108.800 0.023 0.000 2.199 96 G HA2 -0.217 3.746 3.960 0.005 0.000 0.254 96 G HA3 -0.217 3.746 3.960 0.005 0.000 0.254 96 G C -0.050 174.870 174.900 0.034 0.000 0.982 96 G CA 0.221 45.339 45.100 0.029 0.000 0.632 96 G HN 0.800 nan 8.290 nan 0.000 0.529 97 D N 0.919 121.338 120.400 0.032 0.000 2.424 97 D HA 0.482 5.125 4.640 0.005 0.000 0.244 97 D C 0.276 176.570 176.300 -0.011 0.000 1.134 97 D CA 0.776 54.786 54.000 0.016 0.000 0.881 97 D CB 1.287 42.089 40.800 0.003 0.000 1.191 97 D HN 0.385 nan 8.370 nan 0.000 0.445 98 D N 1.240 121.626 120.400 -0.024 0.000 2.714 98 D HA 0.255 4.899 4.640 0.005 0.000 0.264 98 D C -1.262 174.996 176.300 -0.071 0.000 1.231 98 D CA -0.564 53.414 54.000 -0.036 0.000 0.802 98 D CB -0.425 40.369 40.800 -0.010 0.000 1.319 98 D HN 0.449 nan 8.370 nan 0.000 0.528 99 c N 0.247 118.776 118.600 -0.119 0.000 3.216 99 c HA 0.673 5.246 4.570 0.005 0.000 0.346 99 c C -1.337 172.620 174.090 -0.221 0.000 1.384 99 c CA -1.173 55.040 56.329 -0.194 0.000 1.208 99 c CB 1.100 43.432 42.510 -0.297 0.000 1.483 99 c HN 0.534 nan 8.230 nan 0.000 0.453 100 N N -0.156 118.384 118.700 -0.267 0.000 2.751 100 N HA 0.525 5.269 4.740 0.005 0.000 0.238 100 N C -1.611 173.728 175.510 -0.285 0.000 1.351 100 N CA -0.141 52.770 53.050 -0.233 0.000 0.751 100 N CB 1.295 39.691 38.487 -0.151 0.000 1.342 100 N HN 0.674 nan 8.380 nan 0.000 0.540 101 V N 3.777 123.447 119.914 -0.407 0.000 2.380 101 V HA 0.415 4.538 4.120 0.005 0.000 0.268 101 V C -2.052 173.882 176.094 -0.267 0.000 1.008 101 V CA -1.176 60.885 62.300 -0.399 0.000 0.823 101 V CB 0.722 32.113 31.823 -0.720 0.000 1.053 101 V HN 0.490 nan 8.190 nan 0.000 0.446 102 P HA 0.337 nan 4.420 nan 0.000 0.274 102 P C 0.191 177.444 177.300 -0.079 0.000 1.256 102 P CA -0.280 62.781 63.100 -0.065 0.000 0.795 102 P CB 1.449 33.130 31.700 -0.031 0.000 1.038 103 I N -2.803 117.728 120.570 -0.064 0.000 2.823 103 I HA 0.328 4.502 4.170 0.005 0.000 0.290 103 I C -2.334 173.457 176.117 -0.544 0.000 1.091 103 I CA -2.776 58.344 61.300 -0.299 0.000 1.365 103 I CB -0.861 36.957 38.000 -0.303 0.000 1.427 103 I HN 0.082 nan 8.210 nan 0.000 0.583 104 P HA -0.086 nan 4.420 nan 0.000 0.257 104 P C 0.696 177.454 177.300 -0.904 0.000 1.162 104 P CA 0.494 63.013 63.100 -0.969 0.000 0.762 104 P CB 0.516 31.287 31.700 -1.549 0.000 0.753 105 S N 3.940 119.401 115.700 -0.399 0.000 2.419 105 S HA -0.160 4.313 4.470 0.005 0.000 0.233 105 S C 1.602 176.140 174.600 -0.102 0.000 1.016 105 S CA 0.543 58.680 58.200 -0.106 0.000 0.974 105 S CB -1.017 62.205 63.200 0.036 0.000 0.786 105 S HN 0.690 nan 8.310 nan 0.000 0.492 106 W N 0.969 122.192 121.300 -0.128 0.000 2.519 106 W HA 0.151 4.815 4.660 0.005 0.000 0.266 106 W C 1.779 178.206 176.519 -0.154 0.000 1.253 106 W CA 0.366 57.649 57.345 -0.103 0.000 1.274 106 W CB -1.055 28.337 29.460 -0.113 0.000 1.114 106 W HN 0.254 nan 8.180 nan 0.000 0.596 107 V N 1.927 121.275 119.914 -0.943 0.000 2.469 107 V HA -0.291 3.832 4.120 0.005 0.000 0.251 107 V C 1.937 177.787 176.094 -0.407 0.000 1.064 107 V CA 2.245 64.043 62.300 -0.837 0.000 1.066 107 V CB -0.703 30.296 31.823 -1.374 0.000 0.667 107 V HN 0.285 nan 8.190 nan 0.000 0.461 108 W N -0.080 121.150 121.300 -0.117 0.000 2.525 108 W HA -0.046 4.617 4.660 0.005 0.000 0.259 108 W C 2.121 178.662 176.519 0.038 0.000 1.253 108 W CA 0.619 57.954 57.345 -0.016 0.000 1.262 108 W CB -0.461 28.985 29.460 -0.022 0.000 1.122 108 W HN 0.289 nan 8.180 nan 0.000 0.607 109 N N 0.196 119.035 118.700 0.231 0.000 2.467 109 N HA -0.070 4.674 4.740 0.005 0.000 0.184 109 N C 1.195 176.793 175.510 0.146 0.000 1.106 109 N CA 0.680 53.841 53.050 0.185 0.000 0.892 109 N CB -0.300 38.290 38.487 0.172 0.000 0.969 109 N HN 0.437 nan 8.380 nan 0.000 0.454 110 Q N 0.112 119.997 119.800 0.141 0.000 2.515 110 Q HA 0.071 4.414 4.340 0.005 0.000 0.214 110 Q C -0.304 175.738 176.000 0.070 0.000 0.971 110 Q CA 0.776 56.645 55.803 0.110 0.000 0.952 110 Q CB 0.343 29.156 28.738 0.125 0.000 0.999 110 Q HN 0.079 nan 8.270 nan 0.000 0.524 111 K N -1.217 119.229 120.400 0.077 0.000 2.523 111 K HA 0.276 4.600 4.320 0.005 0.000 0.257 111 K C -0.169 176.467 176.600 0.059 0.000 0.932 111 K CA -0.317 55.992 56.287 0.038 0.000 0.812 111 K CB 2.036 34.527 32.500 -0.015 0.000 1.326 111 K HN -0.248 nan 8.250 nan 0.000 0.433 112 S N 0.315 116.037 115.700 0.036 0.000 2.483 112 S HA -0.051 4.423 4.470 0.005 0.000 0.221 112 S C 0.524 175.151 174.600 0.044 0.000 1.030 112 S CA 0.411 58.641 58.200 0.051 0.000 0.925 112 S CB 0.043 63.270 63.200 0.044 0.000 0.795 112 S HN 0.747 nan 8.310 nan 0.000 0.511 113 D N 2.221 122.623 120.400 0.004 0.000 2.376 113 D HA 0.119 4.762 4.640 0.005 0.000 0.281 113 D C -0.063 176.199 176.300 -0.063 0.000 1.215 113 D CA -0.182 53.810 54.000 -0.012 0.000 1.062 113 D CB 0.012 40.792 40.800 -0.034 0.000 1.124 113 D HN 0.131 nan 8.370 nan 0.000 0.550 114 D N -2.455 117.854 120.400 -0.151 0.000 2.593 114 D HA 0.059 4.702 4.640 0.005 0.000 0.241 114 D C 0.800 176.751 176.300 -0.581 0.000 1.257 114 D CA -0.223 53.509 54.000 -0.446 0.000 0.828 114 D CB -0.390 40.232 40.800 -0.296 0.000 1.049 114 D HN 0.234 nan 8.370 nan 0.000 0.490 115 S N -0.465 114.912 115.700 -0.539 0.000 2.453 115 S HA -0.086 4.387 4.470 0.005 0.000 0.231 115 S C 1.595 175.893 174.600 -0.503 0.000 1.005 115 S CA 0.164 57.875 58.200 -0.816 0.000 0.949 115 S CB -0.204 61.999 63.200 -1.663 0.000 0.774 115 S HN 0.157 nan 8.310 nan 0.000 0.510 116 L N 0.578 121.593 121.223 -0.346 0.000 2.270 116 L HA 0.298 4.641 4.340 0.005 0.000 0.210 116 L C 0.942 177.870 176.870 0.097 0.000 1.104 116 L CA 0.583 55.395 54.840 -0.045 0.000 0.804 116 L CB -0.891 41.328 42.059 0.267 0.000 0.937 116 L HN 0.633 nan 8.230 nan 0.000 0.450 117 Y N -4.011 116.302 120.300 0.021 0.000 2.833 117 Y HA 0.692 5.245 4.550 0.006 0.000 0.323 117 Y C -0.461 175.304 175.900 -0.226 0.000 1.220 117 Y CA -2.373 55.705 58.100 -0.038 0.000 1.174 117 Y CB 0.119 38.562 38.460 -0.029 0.000 1.404 117 Y HN -0.238 nan 8.280 nan 0.000 0.607 118 F N 0.101 120.305 119.950 0.423 0.000 2.507 118 F HA 0.659 5.189 4.527 0.005 0.000 0.327 118 F C -0.179 175.829 175.800 0.347 0.000 1.068 118 F CA -1.036 57.156 58.000 0.321 0.000 0.965 118 F CB 2.158 41.316 39.000 0.263 0.000 1.192 118 F HN 0.334 nan 8.300 nan 0.000 0.476 119 K N 1.194 121.893 120.400 0.497 0.000 2.565 119 K HA 0.448 4.771 4.320 0.005 0.000 0.249 119 K C -0.683 176.170 176.600 0.421 0.000 0.958 119 K CA -0.488 56.034 56.287 0.392 0.000 0.806 119 K CB 1.615 34.332 32.500 0.362 0.000 1.194 119 K HN 0.814 nan 8.250 nan 0.000 0.434 120 S N 1.975 117.849 115.700 0.291 0.000 2.655 120 S HA 0.136 4.610 4.470 0.005 0.000 0.265 120 S C 0.960 175.540 174.600 -0.033 0.000 1.240 120 S CA -0.322 58.023 58.200 0.242 0.000 0.986 120 S CB 1.051 64.325 63.200 0.122 0.000 0.985 120 S HN 0.710 nan 8.310 nan 0.000 0.562 121 E N 0.411 120.433 120.200 -0.297 0.000 2.187 121 E HA -0.163 4.191 4.350 0.005 0.000 0.199 121 E C 1.290 177.612 176.600 -0.464 0.000 1.004 121 E CA 1.738 57.630 56.400 -0.847 0.000 0.813 121 E CB -0.470 29.008 29.700 -0.369 0.000 0.736 121 E HN 0.896 nan 8.360 nan 0.000 0.468 122 T N -3.927 110.507 114.554 -0.199 0.000 3.174 122 T HA 0.451 4.805 4.350 0.005 0.000 0.269 122 T C 1.195 175.866 174.700 -0.049 0.000 1.017 122 T CA 0.112 62.147 62.100 -0.109 0.000 0.899 122 T CB 0.962 69.794 68.868 -0.061 0.000 1.077 122 T HN 0.260 nan 8.240 nan 0.000 0.552 123 G N 1.270 110.057 108.800 -0.022 0.000 2.195 123 G HA2 -0.263 3.700 3.960 0.005 0.000 0.246 123 G HA3 -0.263 3.700 3.960 0.005 0.000 0.246 123 G C 0.235 175.169 174.900 0.056 0.000 0.984 123 G CA -0.056 45.067 45.100 0.037 0.000 0.633 123 G HN 0.698 nan 8.290 nan 0.000 0.525 124 T N 1.786 116.368 114.554 0.047 0.000 2.831 124 T HA 0.406 4.759 4.350 0.005 0.000 0.291 124 T C 0.717 175.466 174.700 0.083 0.000 0.981 124 T CA 0.282 62.409 62.100 0.045 0.000 1.174 124 T CB 1.893 70.783 68.868 0.038 0.000 0.929 124 T HN 0.471 nan 8.240 nan 0.000 0.532 125 V N 4.924 124.860 119.914 0.036 0.000 2.607 125 V HA 0.385 4.508 4.120 0.005 0.000 0.289 125 V C 0.488 176.594 176.094 0.020 0.000 1.053 125 V CA -0.809 61.510 62.300 0.031 0.000 0.996 125 V CB 1.453 33.181 31.823 -0.159 0.000 0.995 125 V HN 0.837 nan 8.190 nan 0.000 0.476 126 N N 3.083 121.858 118.700 0.125 0.000 2.352 126 N HA 0.395 5.139 4.740 0.005 0.000 0.291 126 N C -0.646 174.979 175.510 0.192 0.000 1.040 126 N CA -0.557 52.572 53.050 0.132 0.000 0.864 126 N CB 2.111 40.697 38.487 0.165 0.000 1.440 126 N HN 0.641 nan 8.380 nan 0.000 0.483 127 K N 2.341 122.771 120.400 0.049 0.000 2.792 127 K HA 0.195 4.518 4.320 0.005 0.000 0.207 127 K C 0.345 177.152 176.600 0.345 0.000 1.103 127 K CA -0.112 56.207 56.287 0.053 0.000 1.048 127 K CB 0.888 33.016 32.500 -0.620 0.000 0.777 127 K HN 0.560 nan 8.250 nan 0.000 0.468 128 E N 0.571 120.950 120.200 0.297 0.000 2.204 128 E HA -0.075 4.279 4.350 0.005 0.000 0.194 128 E C 0.542 177.374 176.600 0.386 0.000 0.989 128 E CA 0.838 57.401 56.400 0.273 0.000 0.824 128 E CB 0.401 30.201 29.700 0.165 0.000 0.756 128 E HN 0.059 nan 8.360 nan 0.000 0.477 129 T N -0.723 114.133 114.554 0.503 0.000 2.830 129 T HA 0.269 4.623 4.350 0.005 0.000 0.322 129 T C -1.680 173.361 174.700 0.569 0.000 1.501 129 T CA -0.923 61.480 62.100 0.504 0.000 1.036 129 T CB 0.854 69.975 68.868 0.421 0.000 1.379 129 T HN -0.183 nan 8.240 nan 0.000 0.493 130 L N 4.123 125.583 121.223 0.396 0.000 2.490 130 L HA 0.311 4.654 4.340 0.005 0.000 0.274 130 L C 1.082 178.013 176.870 0.102 0.000 1.201 130 L CA 0.191 55.165 54.840 0.224 0.000 0.869 130 L CB -0.057 42.087 42.059 0.143 0.000 1.123 130 L HN 0.642 nan 8.230 nan 0.000 0.484 131 N N 6.462 125.064 118.700 -0.163 0.000 2.452 131 N HA 0.030 4.773 4.740 0.005 0.000 0.266 131 N C -1.674 173.661 175.510 -0.290 0.000 1.209 131 N CA -1.147 51.571 53.050 -0.553 0.000 0.929 131 N CB 1.161 39.212 38.487 -0.728 0.000 1.063 131 N HN 0.361 nan 8.380 nan 0.000 0.472 132 P HA -0.139 nan 4.420 nan 0.000 0.226 132 P C 1.457 178.649 177.300 -0.181 0.000 1.146 132 P CA 0.303 63.142 63.100 -0.435 0.000 0.773 132 P CB 0.463 31.745 31.700 -0.697 0.000 0.772 133 L N 0.311 121.479 121.223 -0.092 0.000 2.141 133 L HA -0.006 4.337 4.340 0.005 0.000 0.209 133 L C 1.877 178.852 176.870 0.175 0.000 1.094 133 L CA 1.125 56.023 54.840 0.097 0.000 0.763 133 L CB -1.714 40.500 42.059 0.259 0.000 0.908 133 L HN -0.100 nan 8.230 nan 0.000 0.437 134 A N -1.102 121.727 122.820 0.015 0.000 3.077 134 A HA 0.209 4.532 4.320 0.005 0.000 0.255 134 A C 1.706 179.267 177.584 -0.039 0.000 1.728 134 A CA 0.540 52.550 52.037 -0.046 0.000 1.383 134 A CB -0.822 18.079 19.000 -0.166 0.000 1.097 134 A HN 0.455 nan 8.150 nan 0.000 0.634 135 S N 0.685 116.393 115.700 0.014 0.000 2.442 135 S HA -0.206 4.267 4.470 0.005 0.000 0.236 135 S C 1.426 176.013 174.600 -0.022 0.000 1.007 135 S CA 1.222 59.417 58.200 -0.008 0.000 0.965 135 S CB -0.279 62.938 63.200 0.028 0.000 0.773 135 S HN 0.778 nan 8.310 nan 0.000 0.504 136 D N 1.665 122.066 120.400 0.001 0.000 2.149 136 D HA -0.059 4.585 4.640 0.005 0.000 0.201 136 D C 1.922 178.215 176.300 -0.011 0.000 0.972 136 D CA 0.852 54.854 54.000 0.004 0.000 0.835 136 D CB -0.663 40.153 40.800 0.025 0.000 0.966 136 D HN 0.432 nan 8.370 nan 0.000 0.476 137 V N 0.991 120.888 119.914 -0.028 0.000 2.488 137 V HA -0.099 4.024 4.120 0.005 0.000 0.246 137 V C 2.718 178.789 176.094 -0.037 0.000 1.046 137 V CA 0.737 63.032 62.300 -0.009 0.000 1.053 137 V CB -0.300 31.513 31.823 -0.017 0.000 0.679 137 V HN 0.152 nan 8.190 nan 0.000 0.458 138 I N 0.036 120.519 120.570 -0.145 0.000 2.252 138 I HA -0.246 3.928 4.170 0.005 0.000 0.245 138 I C 2.708 178.641 176.117 -0.307 0.000 1.102 138 I CA 1.688 62.755 61.300 -0.388 0.000 1.385 138 I CB -0.372 37.333 38.000 -0.492 0.000 1.064 138 I HN 0.244 nan 8.210 nan 0.000 0.414 139 R N 1.557 121.961 120.500 -0.160 0.000 2.073 139 R HA -0.227 4.116 4.340 0.005 0.000 0.234 139 R C 2.330 178.601 176.300 -0.048 0.000 1.134 139 R CA 1.769 57.810 56.100 -0.098 0.000 0.952 139 R CB -0.164 30.107 30.300 -0.048 0.000 0.850 139 R HN 0.207 nan 8.270 nan 0.000 0.433 140 K N 0.070 120.467 120.400 -0.006 0.000 1.965 140 K HA -0.166 4.157 4.320 0.005 0.000 0.214 140 K C 1.853 178.508 176.600 0.091 0.000 1.046 140 K CA 1.712 58.028 56.287 0.049 0.000 0.944 140 K CB -0.078 32.468 32.500 0.076 0.000 0.726 140 K HN 0.109 nan 8.250 nan 0.000 0.441 141 E N 0.199 120.488 120.200 0.148 0.000 2.038 141 E HA -0.203 4.151 4.350 0.005 0.000 0.195 141 E C 2.181 178.830 176.600 0.081 0.000 1.000 141 E CA 1.441 57.991 56.400 0.250 0.000 0.803 141 E CB -0.610 29.343 29.700 0.421 0.000 0.750 141 E HN 0.430 nan 8.360 nan 0.000 0.448 142 Y N 0.741 120.814 120.300 -0.379 0.000 2.242 142 Y HA -0.040 4.514 4.550 0.005 0.000 0.291 142 Y C 2.551 177.995 175.900 -0.761 0.000 1.137 142 Y CA 0.870 58.498 58.100 -0.785 0.000 1.181 142 Y CB -1.194 36.774 38.460 -0.821 0.000 0.989 142 Y HN 0.104 nan 8.280 nan 0.000 0.527 143 G N -0.161 108.516 108.800 -0.204 0.000 2.459 143 G HA2 -0.261 3.702 3.960 0.005 0.000 0.217 143 G HA3 -0.261 3.702 3.960 0.005 0.000 0.217 143 G C 1.549 176.425 174.900 -0.039 0.000 1.183 143 G CA 1.165 46.197 45.100 -0.114 0.000 0.776 143 G HN 0.426 nan 8.290 nan 0.000 0.552 144 E N -0.282 119.947 120.200 0.050 0.000 2.047 144 E HA -0.075 4.278 4.350 0.005 0.000 0.191 144 E C 2.407 179.112 176.600 0.175 0.000 0.987 144 E CA 0.735 57.238 56.400 0.172 0.000 0.799 144 E CB -0.224 29.662 29.700 0.309 0.000 0.752 144 E HN 0.303 nan 8.360 nan 0.000 0.449 145 L N 0.621 121.935 121.223 0.152 0.000 1.989 145 L HA -0.227 4.116 4.340 0.005 0.000 0.211 145 L C 2.126 179.095 176.870 0.165 0.000 1.071 145 L CA 1.803 56.720 54.840 0.129 0.000 0.749 145 L CB -0.682 41.322 42.059 -0.090 0.000 0.890 145 L HN 0.126 nan 8.230 nan 0.000 0.431 146 Y N 0.262 120.562 120.300 0.000 0.000 2.165 146 Y HA -0.230 4.323 4.550 0.005 0.000 0.286 146 Y C 2.942 178.808 175.900 -0.057 0.000 1.155 146 Y CA 1.645 59.753 58.100 0.013 0.000 1.164 146 Y CB -1.999 36.340 38.460 -0.203 0.000 0.978 146 Y HN 0.484 nan 8.280 nan 0.000 0.513 147 T N -2.308 112.276 114.554 0.050 0.000 2.821 147 T HA -0.040 4.314 4.350 0.005 0.000 0.267 147 T C 2.146 176.825 174.700 -0.034 0.000 1.046 147 T CA 1.080 63.164 62.100 -0.026 0.000 1.139 147 T CB -0.671 68.183 68.868 -0.024 0.000 0.871 147 T HN 0.227 nan 8.240 nan 0.000 0.454 148 A N 0.812 123.577 122.820 -0.092 0.000 1.898 148 A HA 0.146 4.469 4.320 0.005 0.000 0.216 148 A C 2.039 179.344 177.584 -0.465 0.000 1.181 148 A CA 1.246 53.123 52.037 -0.268 0.000 0.620 148 A CB -1.158 17.387 19.000 -0.758 0.000 0.819 148 A HN 0.508 nan 8.150 nan 0.000 0.442 149 F N 1.043 120.695 119.950 -0.496 0.000 2.134 149 F HA -0.094 4.437 4.527 0.005 0.000 0.299 149 F C 2.534 178.177 175.800 -0.263 0.000 1.097 149 F CA 1.178 58.771 58.000 -0.680 0.000 1.264 149 F CB -0.405 38.546 39.000 -0.081 0.000 1.001 149 F HN 0.255 nan 8.300 nan 0.000 0.479 150 A N 0.423 123.384 122.820 0.237 0.000 1.883 150 A HA -0.127 4.196 4.320 0.005 0.000 0.217 150 A C 2.439 180.024 177.584 0.003 0.000 1.186 150 A CA 2.090 54.363 52.037 0.393 0.000 0.624 150 A CB -1.634 17.602 19.000 0.394 0.000 0.822 150 A HN 0.515 nan 8.150 nan 0.000 0.444 151 A N -0.130 122.615 122.820 -0.125 0.000 1.851 151 A HA 0.108 4.431 4.320 0.005 0.000 0.216 151 A C 2.547 179.999 177.584 -0.219 0.000 1.195 151 A CA 2.462 54.403 52.037 -0.161 0.000 0.622 151 A CB -1.228 17.696 19.000 -0.127 0.000 0.831 151 A HN 1.211 nan 8.150 nan 0.000 0.444 152 A N -1.639 120.951 122.820 -0.382 0.000 2.019 152 A HA -0.057 4.266 4.320 0.005 0.000 0.219 152 A C 1.864 179.250 177.584 -0.330 0.000 1.164 152 A CA 1.863 53.664 52.037 -0.393 0.000 0.644 152 A CB -0.340 18.237 19.000 -0.705 0.000 0.805 152 A HN 0.427 nan 8.150 nan 0.000 0.449 153 M N -1.062 118.300 119.600 -0.397 0.000 2.383 153 M HA 0.154 4.637 4.480 0.005 0.000 0.247 153 M C 1.465 177.843 176.300 0.129 0.000 1.117 153 M CA 0.303 55.493 55.300 -0.184 0.000 0.995 153 M CB -0.438 31.810 32.600 -0.587 0.000 1.480 153 M HN 0.526 nan 8.290 nan 0.000 0.485 154 K N 1.643 122.034 120.400 -0.015 0.000 2.063 154 K HA -0.143 4.181 4.320 0.005 0.000 0.208 154 K C -1.008 175.518 176.600 -0.124 0.000 1.048 154 K CA 1.519 57.726 56.287 -0.133 0.000 0.928 154 K CB -0.603 31.766 32.500 -0.218 0.000 0.713 154 K HN 0.124 nan 8.250 nan 0.000 0.442 155 P HA -0.120 nan 4.420 nan 0.000 0.225 155 P C -0.051 176.933 177.300 -0.527 0.000 1.148 155 P CA 1.101 63.947 63.100 -0.424 0.000 0.779 155 P CB 0.066 31.398 31.700 -0.613 0.000 0.780 156 Y N -0.730 119.573 120.300 0.005 0.000 2.507 156 Y HA 0.146 4.699 4.550 0.005 0.000 0.254 156 Y C 1.927 177.879 175.900 0.087 0.000 1.171 156 Y CA -0.471 57.639 58.100 0.016 0.000 1.238 156 Y CB -0.560 37.882 38.460 -0.030 0.000 1.148 156 Y HN -0.020 nan 8.280 nan 0.000 0.525 157 K N 0.404 120.975 120.400 0.285 0.000 2.228 157 K HA -0.245 4.079 4.320 0.005 0.000 0.205 157 K C 1.073 177.803 176.600 0.217 0.000 1.045 157 K CA 2.169 58.700 56.287 0.406 0.000 0.931 157 K CB -0.385 32.276 32.500 0.269 0.000 0.727 157 K HN 0.327 nan 8.250 nan 0.000 0.458 158 D N 1.537 122.015 120.400 0.129 0.000 2.312 158 D HA -0.113 4.530 4.640 0.005 0.000 0.211 158 D C 1.772 178.117 176.300 0.075 0.000 0.964 158 D CA 1.306 55.358 54.000 0.086 0.000 0.877 158 D CB 0.045 40.875 40.800 0.051 0.000 0.924 158 D HN 0.377 nan 8.370 nan 0.000 0.515 159 V N -2.215 117.753 119.914 0.089 0.000 3.578 159 V HA 0.323 4.447 4.120 0.005 0.000 0.290 159 V C 0.949 177.047 176.094 0.007 0.000 1.376 159 V CA -0.523 61.802 62.300 0.042 0.000 1.083 159 V CB -0.471 31.386 31.823 0.057 0.000 0.911 159 V HN -0.055 nan 8.190 nan 0.000 0.433 160 I N 1.995 122.571 120.570 0.010 0.000 2.291 160 I HA 0.495 4.668 4.170 0.005 0.000 0.292 160 I C 1.452 177.535 176.117 -0.056 0.000 1.064 160 I CA 0.178 61.430 61.300 -0.080 0.000 1.269 160 I CB 1.422 39.294 38.000 -0.214 0.000 1.418 160 I HN 0.212 nan 8.210 nan 0.000 0.485 161 A N 6.422 129.205 122.820 -0.061 0.000 2.081 161 A HA 0.125 4.448 4.320 0.005 0.000 0.214 161 A C 0.864 178.417 177.584 -0.052 0.000 1.158 161 A CA 0.830 52.879 52.037 0.020 0.000 0.724 161 A CB 0.233 19.326 19.000 0.154 0.000 0.826 161 A HN 0.701 nan 8.150 nan 0.000 0.463 162 K N -1.227 119.056 120.400 -0.195 0.000 2.642 162 K HA 0.585 4.908 4.320 0.005 0.000 0.290 162 K C -2.241 174.116 176.600 -0.406 0.000 1.006 162 K CA -0.658 55.474 56.287 -0.259 0.000 0.869 162 K CB 1.042 33.361 32.500 -0.301 0.000 1.499 162 K HN 0.099 nan 8.250 nan 0.000 0.403 163 I N 3.116 123.470 120.570 -0.360 0.000 2.466 163 I HA 0.382 4.556 4.170 0.005 0.000 0.289 163 I C -0.831 175.196 176.117 -0.150 0.000 1.026 163 I CA -0.682 60.360 61.300 -0.430 0.000 1.078 163 I CB 1.464 39.074 38.000 -0.650 0.000 1.249 163 I HN 0.431 nan 8.210 nan 0.000 0.429 164 F N 5.593 125.343 119.950 -0.332 0.000 2.425 164 F HA 0.523 5.053 4.527 0.006 0.000 0.331 164 F C -0.345 175.299 175.800 -0.261 0.000 1.085 164 F CA -1.167 56.684 58.000 -0.248 0.000 1.028 164 F CB 1.928 40.802 39.000 -0.209 0.000 1.177 164 F HN 0.117 nan 8.300 nan 0.000 0.487 165 L N 1.448 122.670 121.223 -0.002 0.000 2.330 165 L HA 0.346 4.690 4.340 0.005 0.000 0.271 165 L C -0.098 176.780 176.870 0.013 0.000 1.013 165 L CA -0.690 54.124 54.840 -0.043 0.000 0.816 165 L CB 1.762 43.796 42.059 -0.041 0.000 1.287 165 L HN 0.399 nan 8.230 nan 0.000 0.435 166 S N -0.039 115.702 115.700 0.069 0.000 2.420 166 S HA 0.536 5.009 4.470 0.005 0.000 0.313 166 S C 0.813 175.529 174.600 0.193 0.000 1.079 166 S CA -0.216 58.057 58.200 0.122 0.000 1.104 166 S CB 0.615 63.979 63.200 0.274 0.000 0.969 166 S HN 0.807 nan 8.310 nan 0.000 0.471 167 G N 2.779 111.670 108.800 0.152 0.000 3.189 167 G HA2 0.555 4.519 3.960 0.005 0.000 0.225 167 G HA3 0.555 4.519 3.960 0.005 0.000 0.225 167 G C 0.637 175.674 174.900 0.229 0.000 1.159 167 G CA 0.136 45.383 45.100 0.245 0.000 0.763 167 G HN 1.194 nan 8.290 nan 0.000 0.549 168 G N -0.653 108.233 108.800 0.143 0.000 2.367 168 G HA2 0.375 4.338 3.960 0.005 0.000 0.272 168 G HA3 0.375 4.338 3.960 0.005 0.000 0.272 168 G C -3.305 171.593 174.900 -0.003 0.000 1.271 168 G CA -0.777 44.368 45.100 0.075 0.000 0.893 168 G HN -0.042 nan 8.290 nan 0.000 0.485 169 P HA 0.375 nan 4.420 nan 0.000 0.266 169 P C 0.651 177.844 177.300 -0.179 0.000 1.195 169 P CA 1.865 64.921 63.100 -0.072 0.000 0.768 169 P CB 1.101 32.709 31.700 -0.153 0.000 0.838 170 A N 3.331 126.044 122.820 -0.179 0.000 2.816 170 A HA -0.092 4.232 4.320 0.005 0.000 0.270 170 A C 1.445 178.715 177.584 -0.523 0.000 1.413 170 A CA 1.372 53.297 52.037 -0.187 0.000 0.866 170 A CB -2.465 16.537 19.000 0.002 0.000 1.032 170 A HN 1.128 nan 8.150 nan 0.000 0.642 171 G N -2.051 106.035 108.800 -1.190 0.000 2.160 171 G HA2 -0.190 3.774 3.960 0.005 0.000 0.251 171 G HA3 -0.190 3.774 3.960 0.005 0.000 0.251 171 G C -0.292 174.496 174.900 -0.186 0.000 1.008 171 G CA 0.945 45.669 45.100 -0.627 0.000 0.724 171 G HN 1.305 nan 8.290 nan 0.000 0.514 172 E N -1.013 119.113 120.200 -0.123 0.000 2.212 172 E HA 0.538 4.891 4.350 0.005 0.000 0.268 172 E C -0.209 176.435 176.600 0.073 0.000 0.902 172 E CA -1.227 55.187 56.400 0.023 0.000 0.779 172 E CB 2.054 31.798 29.700 0.074 0.000 1.172 172 E HN 0.160 nan 8.360 nan 0.000 0.409 173 L N 4.949 126.274 121.223 0.170 0.000 2.536 173 L HA 0.162 4.506 4.340 0.005 0.000 0.282 173 L C -0.255 176.703 176.870 0.147 0.000 1.147 173 L CA 0.903 55.853 54.840 0.183 0.000 0.936 173 L CB -0.815 41.426 42.059 0.303 0.000 1.279 173 L HN 0.616 nan 8.230 nan 0.000 0.461 174 R N 2.172 122.625 120.500 -0.078 0.000 2.832 174 R HA 0.305 4.648 4.340 0.005 0.000 0.283 174 R C -1.592 174.461 176.300 -0.411 0.000 0.998 174 R CA -1.041 54.903 56.100 -0.260 0.000 0.843 174 R CB 0.262 30.457 30.300 -0.173 0.000 1.332 174 R HN 0.153 nan 8.270 nan 0.000 0.490 175 Y N 0.424 120.529 120.300 -0.325 0.000 2.403 175 Y HA 0.422 4.975 4.550 0.005 0.000 0.323 175 Y C -1.697 173.936 175.900 -0.446 0.000 1.226 175 Y CA -2.235 55.626 58.100 -0.398 0.000 1.235 175 Y CB 1.288 39.595 38.460 -0.255 0.000 1.248 175 Y HN 0.386 nan 8.280 nan 0.000 0.489 176 P HA 0.066 nan 4.420 nan 0.000 0.219 176 P C -0.021 177.137 177.300 -0.237 0.000 1.832 176 P CA 0.010 62.870 63.100 -0.401 0.000 1.014 176 P CB 0.005 31.439 31.700 -0.445 0.000 1.939 177 S N 0.238 115.842 115.700 -0.160 0.000 2.527 177 S HA -0.047 4.426 4.470 0.005 0.000 0.222 177 S C 0.582 175.262 174.600 0.132 0.000 0.985 177 S CA -0.024 58.180 58.200 0.006 0.000 0.921 177 S CB -0.940 62.287 63.200 0.044 0.000 0.772 177 S HN 0.372 nan 8.310 nan 0.000 0.529 178 Y N 1.753 122.105 120.300 0.087 0.000 2.555 178 Y HA 0.750 5.304 4.550 0.005 0.000 0.326 178 Y C -0.307 175.650 175.900 0.095 0.000 0.984 178 Y CA -1.106 57.082 58.100 0.147 0.000 1.298 178 Y CB 0.244 38.905 38.460 0.336 0.000 1.094 178 Y HN 0.132 nan 8.280 nan 0.000 0.500 179 T N -1.548 113.078 114.554 0.120 0.000 2.903 179 T HA 0.343 4.696 4.350 0.005 0.000 0.299 179 T C 0.563 175.299 174.700 0.061 0.000 1.093 179 T CA -0.490 61.644 62.100 0.057 0.000 1.002 179 T CB 1.705 70.571 68.868 -0.003 0.000 1.127 179 T HN 0.432 nan 8.240 nan 0.000 0.488 180 T N 1.762 116.341 114.554 0.042 0.000 2.674 180 T HA -0.145 4.209 4.350 0.005 0.000 0.265 180 T C 2.309 177.019 174.700 0.017 0.000 1.039 180 T CA 2.185 64.302 62.100 0.028 0.000 1.150 180 T CB -0.769 68.108 68.868 0.015 0.000 0.864 180 T HN 0.933 nan 8.240 nan 0.000 0.427 181 S N 1.249 116.954 115.700 0.009 0.000 2.469 181 S HA -0.132 4.342 4.470 0.005 0.000 0.238 181 S C 1.561 176.166 174.600 0.009 0.000 0.998 181 S CA 1.337 59.538 58.200 0.002 0.000 0.957 181 S CB -0.316 62.879 63.200 -0.008 0.000 0.764 181 S HN 0.361 nan 8.310 nan 0.000 0.514 182 D N 0.934 121.346 120.400 0.020 0.000 2.349 182 D HA 0.244 4.887 4.640 0.005 0.000 0.214 182 D C 1.299 177.616 176.300 0.029 0.000 1.063 182 D CA 0.620 54.635 54.000 0.026 0.000 0.847 182 D CB -0.151 40.671 40.800 0.036 0.000 0.933 182 D HN 0.519 nan 8.370 nan 0.000 0.513 183 G N 0.691 109.509 108.800 0.029 0.000 2.198 183 G HA2 -0.281 3.682 3.960 0.005 0.000 0.260 183 G HA3 -0.281 3.682 3.960 0.005 0.000 0.260 183 G C 0.803 175.729 174.900 0.043 0.000 1.025 183 G CA 0.973 46.090 45.100 0.027 0.000 0.769 183 G HN 0.457 nan 8.290 nan 0.000 0.507 184 T N -2.399 112.199 114.554 0.072 0.000 3.200 184 T HA 0.581 4.934 4.350 0.005 0.000 0.284 184 T C 1.254 176.059 174.700 0.174 0.000 1.009 184 T CA 0.729 62.900 62.100 0.119 0.000 0.907 184 T CB 0.991 69.942 68.868 0.138 0.000 1.120 184 T HN 1.330 nan 8.240 nan 0.000 0.534 185 G N 0.954 109.819 108.800 0.109 0.000 2.594 185 G HA2 0.350 4.313 3.960 0.005 0.000 0.243 185 G HA3 0.350 4.313 3.960 0.005 0.000 0.243 185 G C -0.420 174.464 174.900 -0.026 0.000 1.229 185 G CA -0.735 44.422 45.100 0.095 0.000 0.843 185 G HN 0.516 nan 8.290 nan 0.000 0.578 186 Y N 2.409 122.493 120.300 -0.360 0.000 2.811 186 Y HA 0.204 4.757 4.550 0.005 0.000 0.334 186 Y C -1.095 174.537 175.900 -0.447 0.000 1.247 186 Y CA -0.957 56.660 58.100 -0.805 0.000 1.526 186 Y CB 0.978 38.766 38.460 -1.120 0.000 1.284 186 Y HN 0.342 nan 8.280 nan 0.000 0.586 187 P HA 0.197 nan 4.420 nan 0.000 0.257 187 P C -0.769 176.324 177.300 -0.345 0.000 1.737 187 P CA -0.160 62.163 63.100 -1.296 0.000 1.130 187 P CB 0.207 31.050 31.700 -1.429 0.000 1.572 188 S N 1.188 116.793 115.700 -0.159 0.000 2.596 188 S HA 0.200 4.673 4.470 0.005 0.000 0.260 188 S C 0.819 175.534 174.600 0.191 0.000 1.336 188 S CA -0.556 57.662 58.200 0.030 0.000 0.993 188 S CB 0.581 63.797 63.200 0.027 0.000 0.923 188 S HN 0.379 nan 8.310 nan 0.000 0.567 189 R N 0.161 120.734 120.500 0.121 0.000 2.774 189 R HA 0.501 4.844 4.340 0.005 0.000 0.269 189 R C 0.475 176.835 176.300 0.099 0.000 1.068 189 R CA -0.440 55.717 56.100 0.095 0.000 1.180 189 R CB -0.121 30.208 30.300 0.047 0.000 1.077 189 R HN 0.593 nan 8.270 nan 0.000 0.513 190 G N 0.799 109.619 108.800 0.032 0.000 2.502 190 G HA2 0.328 4.292 3.960 0.005 0.000 0.305 190 G HA3 0.328 4.292 3.960 0.005 0.000 0.305 190 G C -1.027 173.821 174.900 -0.087 0.000 1.190 190 G CA -0.957 44.157 45.100 0.024 0.000 0.933 190 G HN 0.500 nan 8.290 nan 0.000 0.503 191 K N -0.151 120.211 120.400 -0.063 0.000 2.270 191 K HA 0.360 4.684 4.320 0.005 0.000 0.255 191 K C -0.907 175.649 176.600 -0.074 0.000 0.936 191 K CA -0.490 55.764 56.287 -0.055 0.000 0.809 191 K CB 1.749 34.267 32.500 0.030 0.000 1.131 191 K HN 0.329 nan 8.250 nan 0.000 0.427 192 F N 1.706 121.703 119.950 0.080 0.000 2.553 192 F HA -0.030 4.500 4.527 0.005 0.000 0.356 192 F C 1.345 177.294 175.800 0.247 0.000 1.142 192 F CA 0.423 58.455 58.000 0.053 0.000 1.322 192 F CB 0.560 39.512 39.000 -0.079 0.000 1.126 192 F HN 0.266 nan 8.300 nan 0.000 0.599 193 Q N 2.832 122.850 119.800 0.363 0.000 2.462 193 Q HA 0.413 4.756 4.340 0.005 0.000 0.395 193 Q C -0.343 175.891 176.000 0.391 0.000 0.911 193 Q CA -0.109 55.935 55.803 0.402 0.000 1.112 193 Q CB 1.211 30.157 28.738 0.348 0.000 1.350 193 Q HN 0.653 nan 8.270 nan 0.000 0.407 194 A N 0.246 123.168 122.820 0.170 0.000 2.959 194 A HA 0.393 4.717 4.320 0.005 0.000 0.280 194 A C -0.435 176.953 177.584 -0.327 0.000 0.953 194 A CA -0.280 51.785 52.037 0.046 0.000 1.047 194 A CB -0.016 19.096 19.000 0.187 0.000 1.147 194 A HN 0.308 nan 8.150 nan 0.000 0.489 195 Y N 0.464 120.888 120.300 0.207 0.000 2.584 195 Y HA 0.142 4.695 4.550 0.005 0.000 0.254 195 Y C 1.410 177.397 175.900 0.146 0.000 1.177 195 Y CA 0.284 58.471 58.100 0.145 0.000 1.216 195 Y CB 0.362 38.889 38.460 0.112 0.000 1.172 195 Y HN 0.429 nan 8.280 nan 0.000 0.529 196 T N -2.619 112.068 114.554 0.223 0.000 2.828 196 T HA 0.082 4.435 4.350 0.005 0.000 0.290 196 T C 1.172 175.965 174.700 0.154 0.000 1.019 196 T CA -0.595 61.608 62.100 0.171 0.000 1.031 196 T CB 1.344 70.256 68.868 0.073 0.000 1.001 196 T HN 0.044 nan 8.240 nan 0.000 0.531 197 E N 0.099 120.384 120.200 0.142 0.000 2.110 197 E HA -0.071 4.283 4.350 0.005 0.000 0.193 197 E C 1.473 178.166 176.600 0.155 0.000 0.988 197 E CA 0.855 57.335 56.400 0.133 0.000 0.804 197 E CB -0.438 29.336 29.700 0.123 0.000 0.745 197 E HN 0.761 nan 8.360 nan 0.000 0.458 198 F N 1.368 121.329 119.950 0.018 0.000 2.102 198 F HA -0.172 4.359 4.527 0.006 0.000 0.298 198 F C 2.257 178.111 175.800 0.091 0.000 1.105 198 F CA 1.447 59.465 58.000 0.030 0.000 1.239 198 F CB -0.436 38.550 39.000 -0.023 0.000 0.991 198 F HN -0.000 nan 8.300 nan 0.000 0.474 199 A N 0.065 123.002 122.820 0.195 0.000 1.902 199 A HA -0.211 4.112 4.320 0.005 0.000 0.217 199 A C 2.257 179.914 177.584 0.120 0.000 1.181 199 A CA 1.878 54.054 52.037 0.233 0.000 0.623 199 A CB -0.674 18.497 19.000 0.285 0.000 0.818 199 A HN 0.436 nan 8.150 nan 0.000 0.443 200 K N 0.335 120.769 120.400 0.056 0.000 2.026 200 K HA -0.147 4.176 4.320 0.005 0.000 0.208 200 K C 2.452 179.046 176.600 -0.010 0.000 1.048 200 K CA 1.792 58.091 56.287 0.020 0.000 0.929 200 K CB -0.272 32.256 32.500 0.046 0.000 0.713 200 K HN 0.671 nan 8.250 nan 0.000 0.439 201 S N 1.087 116.762 115.700 -0.041 0.000 2.383 201 S HA -0.071 4.402 4.470 0.005 0.000 0.227 201 S C 1.781 176.306 174.600 -0.125 0.000 1.026 201 S CA 0.739 58.891 58.200 -0.080 0.000 0.981 201 S CB -0.065 63.085 63.200 -0.083 0.000 0.818 201 S HN 0.088 nan 8.310 nan 0.000 0.472 202 K N 1.042 121.346 120.400 -0.160 0.000 2.057 202 K HA 0.056 4.379 4.320 0.005 0.000 0.207 202 K C 1.729 178.295 176.600 -0.057 0.000 1.049 202 K CA 1.034 57.283 56.287 -0.063 0.000 0.931 202 K CB -0.943 31.591 32.500 0.057 0.000 0.714 202 K HN 0.530 nan 8.250 nan 0.000 0.440 203 F N 2.307 121.922 119.950 -0.557 0.000 2.146 203 F HA -0.106 4.424 4.527 0.005 0.000 0.298 203 F C 2.538 178.137 175.800 -0.335 0.000 1.096 203 F CA 1.295 58.637 58.000 -1.098 0.000 1.275 203 F CB -0.261 37.899 39.000 -1.399 0.000 1.008 203 F HN -0.072 nan 8.300 nan 0.000 0.480 204 R N -0.050 120.258 120.500 -0.321 0.000 2.083 204 R HA -0.172 4.171 4.340 0.005 0.000 0.237 204 R C 2.065 178.237 176.300 -0.214 0.000 1.137 204 R CA 1.925 57.862 56.100 -0.273 0.000 0.951 204 R CB -0.536 29.696 30.300 -0.114 0.000 0.851 204 R HN 0.312 nan 8.270 nan 0.000 0.434 205 L N -0.571 120.575 121.223 -0.127 0.000 2.083 205 L HA -0.135 4.208 4.340 0.005 0.000 0.209 205 L C 2.020 178.863 176.870 -0.045 0.000 1.083 205 L CA 1.580 56.377 54.840 -0.073 0.000 0.752 205 L CB -1.054 40.986 42.059 -0.031 0.000 0.899 205 L HN 0.371 nan 8.230 nan 0.000 0.433 206 W N -0.457 120.717 121.300 -0.210 0.000 2.381 206 W HA -0.170 4.493 4.660 0.005 0.000 0.301 206 W C 2.350 178.738 176.519 -0.219 0.000 1.205 206 W CA 1.548 58.808 57.345 -0.142 0.000 1.285 206 W CB -0.128 29.300 29.460 -0.054 0.000 1.133 206 W HN -0.110 nan 8.180 nan 0.000 0.521 207 V N 0.711 120.527 119.914 -0.163 0.000 2.343 207 V HA -0.303 3.821 4.120 0.005 0.000 0.247 207 V C 2.229 178.132 176.094 -0.318 0.000 1.051 207 V CA 1.507 63.636 62.300 -0.284 0.000 1.036 207 V CB -1.027 30.622 31.823 -0.291 0.000 0.654 207 V HN 0.126 nan 8.190 nan 0.000 0.451 208 L N 0.432 121.504 121.223 -0.251 0.000 2.141 208 L HA -0.115 4.228 4.340 0.005 0.000 0.209 208 L C 2.242 178.979 176.870 -0.222 0.000 1.094 208 L CA 1.709 56.431 54.840 -0.197 0.000 0.763 208 L CB -1.664 40.306 42.059 -0.148 0.000 0.908 208 L HN 0.481 nan 8.230 nan 0.000 0.437 209 N N 0.009 118.547 118.700 -0.270 0.000 2.188 209 N HA -0.237 4.506 4.740 0.005 0.000 0.184 209 N C 1.975 177.253 175.510 -0.387 0.000 1.018 209 N CA 1.123 54.010 53.050 -0.272 0.000 0.858 209 N CB 0.227 38.568 38.487 -0.244 0.000 0.989 209 N HN 0.348 nan 8.380 nan 0.000 0.426 210 K N -0.565 119.456 120.400 -0.631 0.000 2.057 210 K HA -0.148 4.175 4.320 0.005 0.000 0.206 210 K C 1.111 177.285 176.600 -0.710 0.000 1.050 210 K CA 1.341 57.139 56.287 -0.815 0.000 0.935 210 K CB -0.077 31.641 32.500 -1.304 0.000 0.715 210 K HN 0.202 nan 8.250 nan 0.000 0.439 211 Y N -1.078 119.038 120.300 -0.307 0.000 2.481 211 Y HA 0.258 4.811 4.550 0.005 0.000 0.258 211 Y C 1.678 177.459 175.900 -0.199 0.000 1.103 211 Y CA 0.341 58.293 58.100 -0.248 0.000 1.287 211 Y CB 0.981 39.255 38.460 -0.309 0.000 1.108 211 Y HN 0.411 nan 8.280 nan 0.000 0.529 212 G N 0.025 108.777 108.800 -0.080 0.000 3.586 212 G HA2 -0.279 3.684 3.960 0.005 0.000 0.212 212 G HA3 -0.279 3.684 3.960 0.005 0.000 0.212 212 G C 0.387 175.241 174.900 -0.077 0.000 1.411 212 G CA 0.248 45.301 45.100 -0.077 0.000 0.898 212 G HN 0.643 nan 8.290 nan 0.000 0.575 213 S N -0.611 115.045 115.700 -0.074 0.000 2.618 213 S HA 0.711 5.185 4.470 0.005 0.000 0.277 213 S C 0.709 175.234 174.600 -0.126 0.000 1.138 213 S CA 0.278 58.425 58.200 -0.090 0.000 0.844 213 S CB 1.985 65.141 63.200 -0.074 0.000 1.127 213 S HN 1.347 nan 8.310 nan 0.000 0.474 214 L N 1.835 122.983 121.223 -0.125 0.000 2.043 214 L HA -0.088 4.256 4.340 0.005 0.000 0.212 214 L C 1.781 178.551 176.870 -0.166 0.000 1.075 214 L CA 2.196 56.945 54.840 -0.152 0.000 0.752 214 L CB -1.425 40.570 42.059 -0.106 0.000 0.891 214 L HN 0.834 nan 8.230 nan 0.000 0.432 215 N N -0.706 117.919 118.700 -0.126 0.000 2.166 215 N HA -0.165 4.578 4.740 0.005 0.000 0.186 215 N C 1.707 177.122 175.510 -0.158 0.000 1.019 215 N CA 1.310 54.289 53.050 -0.118 0.000 0.856 215 N CB -0.155 38.282 38.487 -0.083 0.000 0.993 215 N HN 0.346 nan 8.380 nan 0.000 0.426 216 E N 0.138 120.238 120.200 -0.167 0.000 2.152 216 E HA -0.031 4.322 4.350 0.005 0.000 0.192 216 E C 2.032 178.368 176.600 -0.439 0.000 0.983 216 E CA 0.334 56.611 56.400 -0.204 0.000 0.818 216 E CB -0.265 29.378 29.700 -0.097 0.000 0.758 216 E HN 0.171 nan 8.360 nan 0.000 0.467 217 V N 2.289 121.909 119.914 -0.491 0.000 2.244 217 V HA -0.241 3.883 4.120 0.005 0.000 0.244 217 V C 2.015 177.700 176.094 -0.681 0.000 1.042 217 V CA 1.684 63.465 62.300 -0.866 0.000 1.006 217 V CB -0.559 30.823 31.823 -0.736 0.000 0.641 217 V HN 0.214 nan 8.190 nan 0.000 0.446 218 N N 0.042 118.527 118.700 -0.358 0.000 2.192 218 N HA -0.212 4.532 4.740 0.005 0.000 0.188 218 N C 1.836 177.263 175.510 -0.139 0.000 1.013 218 N CA 1.516 54.466 53.050 -0.167 0.000 0.863 218 N CB -0.273 38.154 38.487 -0.101 0.000 0.990 218 N HN 0.504 nan 8.380 nan 0.000 0.430 219 K N 0.490 120.771 120.400 -0.199 0.000 2.062 219 K HA 0.058 4.382 4.320 0.005 0.000 0.205 219 K C 1.946 178.457 176.600 -0.149 0.000 1.051 219 K CA 1.046 57.247 56.287 -0.143 0.000 0.941 219 K CB -0.011 32.407 32.500 -0.138 0.000 0.719 219 K HN 0.089 nan 8.250 nan 0.000 0.440 220 A N 0.154 122.783 122.820 -0.318 0.000 1.897 220 A HA -0.123 4.200 4.320 0.005 0.000 0.215 220 A C 1.380 178.993 177.584 0.049 0.000 1.181 220 A CA 1.017 52.892 52.037 -0.269 0.000 0.620 220 A CB -0.667 17.841 19.000 -0.821 0.000 0.821 220 A HN 0.454 nan 8.150 nan 0.000 0.443 221 W N -0.596 120.612 121.300 -0.153 0.000 3.047 221 W HA 0.342 5.005 4.660 0.005 0.000 0.250 221 W C 1.566 178.075 176.519 -0.017 0.000 1.314 221 W CA 0.053 57.387 57.345 -0.018 0.000 1.540 221 W CB -1.165 28.320 29.460 0.040 0.000 1.127 221 W HN 0.577 nan 8.180 nan 0.000 0.679 222 G N 1.479 110.369 108.800 0.149 0.000 2.283 222 G HA2 -0.304 3.659 3.960 0.005 0.000 0.280 222 G HA3 -0.304 3.659 3.960 0.005 0.000 0.280 222 G C 0.499 175.448 174.900 0.083 0.000 1.029 222 G CA 0.920 46.069 45.100 0.080 0.000 0.840 222 G HN 0.293 nan 8.290 nan 0.000 0.505 223 T N -3.731 110.890 114.554 0.111 0.000 2.876 223 T HA 0.758 5.111 4.350 0.005 0.000 0.277 223 T C 0.343 175.067 174.700 0.039 0.000 0.997 223 T CA -0.266 61.889 62.100 0.091 0.000 0.966 223 T CB 2.087 71.061 68.868 0.176 0.000 1.312 223 T HN 0.209 nan 8.240 nan 0.000 0.598 224 K N 0.105 120.521 120.400 0.028 0.000 3.165 224 K HA 0.416 4.739 4.320 0.005 0.000 0.206 224 K C -1.114 175.488 176.600 0.004 0.000 1.123 224 K CA -0.380 55.910 56.287 0.005 0.000 0.978 224 K CB -0.587 31.912 32.500 -0.000 0.000 0.749 224 K HN 0.393 nan 8.250 nan 0.000 0.454 225 L N 1.725 122.955 121.223 0.013 0.000 2.540 225 L HA 0.023 4.366 4.340 0.005 0.000 0.276 225 L C 1.408 178.273 176.870 -0.009 0.000 1.212 225 L CA 0.487 55.334 54.840 0.011 0.000 0.893 225 L CB 0.134 42.210 42.059 0.027 0.000 1.138 225 L HN 0.347 nan 8.230 nan 0.000 0.491 226 I N 1.224 121.790 120.570 -0.007 0.000 2.353 226 I HA -0.084 4.089 4.170 0.005 0.000 0.248 226 I C 1.119 177.227 176.117 -0.016 0.000 1.119 226 I CA 1.029 62.322 61.300 -0.012 0.000 1.417 226 I CB 0.102 38.097 38.000 -0.008 0.000 1.078 226 I HN 0.830 nan 8.210 nan 0.000 0.421 227 S N -2.081 113.611 115.700 -0.013 0.000 2.671 227 S HA 0.368 4.841 4.470 0.005 0.000 0.277 227 S C 0.528 175.117 174.600 -0.019 0.000 1.165 227 S CA -0.659 57.530 58.200 -0.018 0.000 0.822 227 S CB 1.138 64.332 63.200 -0.011 0.000 1.150 227 S HN 0.002 nan 8.310 nan 0.000 0.479 228 E N 0.503 120.686 120.200 -0.028 0.000 2.160 228 E HA 0.001 4.354 4.350 0.005 0.000 0.195 228 E C 1.548 178.140 176.600 -0.013 0.000 0.991 228 E CA 0.999 57.379 56.400 -0.035 0.000 0.810 228 E CB -0.284 29.390 29.700 -0.044 0.000 0.742 228 E HN 0.497 nan 8.360 nan 0.000 0.466 229 L N -0.069 121.152 121.223 -0.002 0.000 2.362 229 L HA -0.007 4.336 4.340 0.005 0.000 0.219 229 L C 1.941 178.828 176.870 0.028 0.000 1.134 229 L CA 1.293 56.140 54.840 0.012 0.000 0.807 229 L CB -1.418 40.649 42.059 0.013 0.000 0.927 229 L HN 0.113 nan 8.230 nan 0.000 0.447 230 A N -0.609 122.228 122.820 0.028 0.000 2.167 230 A HA 0.030 4.353 4.320 0.005 0.000 0.214 230 A C 1.286 178.923 177.584 0.088 0.000 1.151 230 A CA -0.013 52.049 52.037 0.042 0.000 0.735 230 A CB -0.367 18.650 19.000 0.029 0.000 0.802 230 A HN 0.282 nan 8.150 nan 0.000 0.467 231 I N 1.452 122.085 120.570 0.105 0.000 2.421 231 I HA 0.249 4.422 4.170 0.005 0.000 0.291 231 I C -0.517 175.738 176.117 0.230 0.000 1.089 231 I CA 0.460 61.887 61.300 0.211 0.000 1.354 231 I CB 0.111 38.160 38.000 0.083 0.000 1.413 231 I HN 0.183 nan 8.210 nan 0.000 0.513 232 L N 7.496 128.908 121.223 0.315 0.000 2.479 232 L HA 0.570 4.914 4.340 0.005 0.000 0.255 232 L C -2.546 174.419 176.870 0.158 0.000 1.026 232 L CA -1.897 53.080 54.840 0.229 0.000 0.842 232 L CB 2.271 44.383 42.059 0.089 0.000 1.444 232 L HN 0.269 nan 8.230 nan 0.000 0.409 233 P HA 0.248 nan 4.420 nan 0.000 0.275 233 P C -2.623 174.388 177.300 -0.481 0.000 1.266 233 P CA -1.234 61.467 63.100 -0.666 0.000 0.793 233 P CB -0.202 31.030 31.700 -0.780 0.000 1.074 234 P HA 0.029 nan 4.420 nan 0.000 0.264 234 P C 0.326 177.553 177.300 -0.121 0.000 1.183 234 P CA 0.768 63.589 63.100 -0.464 0.000 0.763 234 P CB 0.135 31.348 31.700 -0.813 0.000 0.807 235 S N 0.532 116.184 115.700 -0.080 0.000 2.425 235 S HA -0.048 4.425 4.470 0.005 0.000 0.225 235 S C 0.679 175.249 174.600 -0.050 0.000 1.024 235 S CA 0.989 59.164 58.200 -0.041 0.000 0.951 235 S CB -0.142 63.034 63.200 -0.040 0.000 0.796 235 S HN 0.562 nan 8.310 nan 0.000 0.498 236 D N 0.376 120.765 120.400 -0.019 0.000 2.446 236 D HA 0.389 5.032 4.640 0.005 0.000 0.251 236 D C 0.979 177.336 176.300 0.094 0.000 1.137 236 D CA -0.299 53.714 54.000 0.021 0.000 0.890 236 D CB 1.056 41.874 40.800 0.031 0.000 1.071 236 D HN 0.140 nan 8.370 nan 0.000 0.528 237 G N 3.145 112.017 108.800 0.120 0.000 2.442 237 G HA2 -0.307 3.656 3.960 0.005 0.000 0.219 237 G HA3 -0.307 3.656 3.960 0.005 0.000 0.219 237 G C 1.202 176.288 174.900 0.311 0.000 1.141 237 G CA 1.098 46.373 45.100 0.292 0.000 0.763 237 G HN 0.547 nan 8.290 nan 0.000 0.554 238 E N -0.176 120.132 120.200 0.180 0.000 2.051 238 E HA -0.191 4.162 4.350 0.005 0.000 0.192 238 E C 2.401 179.092 176.600 0.153 0.000 0.991 238 E CA 1.441 57.927 56.400 0.145 0.000 0.799 238 E CB -0.316 29.438 29.700 0.088 0.000 0.748 238 E HN 0.412 nan 8.360 nan 0.000 0.449 239 Q N -0.245 119.637 119.800 0.137 0.000 2.124 239 Q HA -0.190 4.153 4.340 0.005 0.000 0.202 239 Q C 2.056 178.150 176.000 0.157 0.000 0.977 239 Q CA 1.521 57.392 55.803 0.114 0.000 0.850 239 Q CB -0.368 28.417 28.738 0.079 0.000 0.901 239 Q HN 0.454 nan 8.270 nan 0.000 0.429 240 F N 0.870 120.870 119.950 0.084 0.000 2.134 240 F HA -0.159 4.371 4.527 0.006 0.000 0.299 240 F C 1.941 177.886 175.800 0.242 0.000 1.097 240 F CA 1.192 59.258 58.000 0.110 0.000 1.264 240 F CB -0.158 38.854 39.000 0.019 0.000 1.001 240 F HN 0.042 nan 8.300 nan 0.000 0.479 241 L N -0.652 120.748 121.223 0.295 0.000 2.217 241 L HA -0.172 4.171 4.340 0.005 0.000 0.211 241 L C 2.379 179.322 176.870 0.122 0.000 1.107 241 L CA 0.822 55.756 54.840 0.156 0.000 0.783 241 L CB -0.497 41.659 42.059 0.162 0.000 0.919 241 L HN 0.239 nan 8.230 nan 0.000 0.442 242 M N -0.247 119.442 119.600 0.150 0.000 2.156 242 M HA -0.121 4.362 4.480 0.005 0.000 0.264 242 M C 1.308 177.727 176.300 0.197 0.000 1.067 242 M CA 1.897 57.281 55.300 0.140 0.000 1.131 242 M CB 0.000 32.648 32.600 0.078 0.000 1.368 242 M HN 0.510 nan 8.290 nan 0.000 0.416 243 N N -3.471 115.282 118.700 0.088 0.000 1.839 243 N HA 0.018 4.762 4.740 0.005 0.000 0.232 243 N C 1.415 176.710 175.510 -0.360 0.000 1.425 243 N CA 0.449 53.389 53.050 -0.183 0.000 0.743 243 N CB -0.258 38.153 38.487 -0.127 0.000 1.044 243 N HN 0.199 nan 8.380 nan 0.000 0.519 244 G N 1.725 110.375 108.800 -0.250 0.000 2.432 244 G HA2 -0.282 3.682 3.960 0.005 0.000 0.219 244 G HA3 -0.282 3.682 3.960 0.005 0.000 0.219 244 G C 1.311 175.872 174.900 -0.566 0.000 1.135 244 G CA 1.371 46.296 45.100 -0.292 0.000 0.767 244 G HN 0.566 nan 8.290 nan 0.000 0.550 245 Y N 0.143 119.873 120.300 -0.949 0.000 2.403 245 Y HA 0.160 4.713 4.550 0.005 0.000 0.291 245 Y C 2.059 177.785 175.900 -0.291 0.000 1.143 245 Y CA 0.381 57.996 58.100 -0.809 0.000 1.257 245 Y CB -0.449 37.638 38.460 -0.623 0.000 0.984 245 Y HN 0.119 nan 8.280 nan 0.000 0.550 246 L N 0.810 121.502 121.223 -0.885 0.000 2.478 246 L HA 0.007 4.350 4.340 0.005 0.000 0.223 246 L C 1.419 178.142 176.870 -0.244 0.000 1.140 246 L CA 0.407 54.901 54.840 -0.577 0.000 0.842 246 L CB -0.486 41.186 42.059 -0.644 0.000 0.953 246 L HN 0.371 nan 8.230 nan 0.000 0.452 247 S N -1.348 114.242 115.700 -0.183 0.000 2.645 247 S HA 0.140 4.613 4.470 0.005 0.000 0.266 247 S C 1.209 175.810 174.600 0.002 0.000 1.258 247 S CA -0.686 57.477 58.200 -0.061 0.000 0.990 247 S CB 1.115 64.297 63.200 -0.030 0.000 0.967 247 S HN -0.024 nan 8.310 nan 0.000 0.556 248 M N 0.365 119.999 119.600 0.056 0.000 2.213 248 M HA -0.036 4.447 4.480 0.005 0.000 0.263 248 M C 1.772 178.093 176.300 0.035 0.000 1.062 248 M CA 1.577 56.960 55.300 0.138 0.000 1.105 248 M CB -1.578 31.180 32.600 0.263 0.000 1.385 248 M HN 0.977 nan 8.290 nan 0.000 0.417 249 Y N 0.452 120.522 120.300 -0.383 0.000 2.163 249 Y HA -0.064 4.489 4.550 0.005 0.000 0.288 249 Y C 2.200 177.975 175.900 -0.209 0.000 1.136 249 Y CA 1.953 59.516 58.100 -0.895 0.000 1.147 249 Y CB -0.910 36.976 38.460 -0.957 0.000 0.987 249 Y HN 0.215 nan 8.280 nan 0.000 0.509 250 G N 0.520 109.247 108.800 -0.122 0.000 2.446 250 G HA2 -0.288 3.675 3.960 0.005 0.000 0.217 250 G HA3 -0.288 3.675 3.960 0.005 0.000 0.217 250 G C 1.688 176.658 174.900 0.117 0.000 1.168 250 G CA 1.143 46.305 45.100 0.104 0.000 0.771 250 G HN 0.414 nan 8.290 nan 0.000 0.551 251 K N 0.191 120.641 120.400 0.084 0.000 2.063 251 K HA -0.091 4.232 4.320 0.005 0.000 0.208 251 K C 2.186 178.896 176.600 0.183 0.000 1.048 251 K CA 1.426 57.795 56.287 0.137 0.000 0.928 251 K CB -0.131 32.455 32.500 0.144 0.000 0.713 251 K HN 0.157 nan 8.250 nan 0.000 0.442 252 D N -0.075 120.474 120.400 0.248 0.000 2.097 252 D HA -0.168 4.476 4.640 0.005 0.000 0.197 252 D C 1.784 178.286 176.300 0.336 0.000 0.984 252 D CA 1.005 55.301 54.000 0.492 0.000 0.826 252 D CB -0.351 40.954 40.800 0.842 0.000 0.973 252 D HN 0.159 nan 8.370 nan 0.000 0.460 253 Y N 1.599 121.855 120.300 -0.074 0.000 2.097 253 Y HA -0.178 4.376 4.550 0.005 0.000 0.282 253 Y C 2.213 178.013 175.900 -0.167 0.000 1.152 253 Y CA 1.410 59.285 58.100 -0.375 0.000 1.136 253 Y CB -0.535 37.321 38.460 -1.006 0.000 0.975 253 Y HN -0.085 nan 8.280 nan 0.000 0.498 254 L N 0.112 121.231 121.223 -0.173 0.000 2.131 254 L HA -0.198 4.146 4.340 0.005 0.000 0.210 254 L C 2.567 179.385 176.870 -0.088 0.000 1.092 254 L CA 1.792 56.572 54.840 -0.100 0.000 0.759 254 L CB -0.595 41.550 42.059 0.143 0.000 0.903 254 L HN 0.354 nan 8.230 nan 0.000 0.435 255 E N -0.181 119.994 120.200 -0.041 0.000 2.051 255 E HA -0.289 4.065 4.350 0.005 0.000 0.192 255 E C 2.096 178.574 176.600 -0.202 0.000 0.991 255 E CA 1.646 58.014 56.400 -0.052 0.000 0.799 255 E CB -0.240 29.540 29.700 0.134 0.000 0.748 255 E HN 0.475 nan 8.360 nan 0.000 0.449 256 W N 0.345 121.253 121.300 -0.652 0.000 2.355 256 W HA -0.272 4.391 4.660 0.005 0.000 0.309 256 W C 2.032 178.251 176.519 -0.501 0.000 1.206 256 W CA 1.934 58.703 57.345 -0.960 0.000 1.284 256 W CB -0.815 27.956 29.460 -1.148 0.000 1.145 256 W HN 0.193 nan 8.180 nan 0.000 0.502 257 Y N 1.421 121.326 120.300 -0.657 0.000 2.081 257 Y HA -0.354 4.199 4.550 0.005 0.000 0.280 257 Y C 2.834 178.505 175.900 -0.381 0.000 1.163 257 Y CA 2.981 60.633 58.100 -0.747 0.000 1.135 257 Y CB -1.161 36.852 38.460 -0.746 0.000 0.970 257 Y HN 0.226 nan 8.280 nan 0.000 0.498 258 Q N -0.685 119.002 119.800 -0.187 0.000 2.167 258 Q HA -0.078 4.266 4.340 0.005 0.000 0.202 258 Q C 2.401 178.297 176.000 -0.174 0.000 0.970 258 Q CA 1.221 56.947 55.803 -0.130 0.000 0.855 258 Q CB -0.540 28.179 28.738 -0.033 0.000 0.911 258 Q HN 0.604 nan 8.270 nan 0.000 0.438 259 G N 1.572 110.226 108.800 -0.243 0.000 2.469 259 G HA2 -0.250 3.714 3.960 0.005 0.000 0.219 259 G HA3 -0.250 3.714 3.960 0.005 0.000 0.219 259 G C 1.351 176.105 174.900 -0.243 0.000 1.150 259 G CA 0.918 45.900 45.100 -0.197 0.000 0.763 259 G HN 0.339 nan 8.290 nan 0.000 0.561 260 I N 0.972 121.273 120.570 -0.448 0.000 2.208 260 I HA -0.128 4.045 4.170 0.005 0.000 0.245 260 I C 2.818 178.790 176.117 -0.242 0.000 1.097 260 I CA 0.903 61.970 61.300 -0.389 0.000 1.363 260 I CB -1.159 36.526 38.000 -0.525 0.000 1.051 260 I HN 0.191 nan 8.210 nan 0.000 0.413 261 L N 0.067 121.134 121.223 -0.260 0.000 2.141 261 L HA -0.159 4.184 4.340 0.005 0.000 0.209 261 L C 2.464 179.323 176.870 -0.019 0.000 1.094 261 L CA 1.093 55.838 54.840 -0.158 0.000 0.763 261 L CB -0.528 41.426 42.059 -0.175 0.000 0.908 261 L HN 0.285 nan 8.230 nan 0.000 0.437 262 E N 0.067 120.262 120.200 -0.008 0.000 2.072 262 E HA -0.160 4.193 4.350 0.005 0.000 0.191 262 E C 1.866 178.467 176.600 0.001 0.000 0.985 262 E CA 0.869 57.289 56.400 0.034 0.000 0.801 262 E CB -0.070 29.690 29.700 0.100 0.000 0.750 262 E HN 0.455 nan 8.360 nan 0.000 0.452 263 N N 0.479 119.177 118.700 -0.002 0.000 2.188 263 N HA -0.165 4.579 4.740 0.005 0.000 0.184 263 N C 1.761 177.275 175.510 0.007 0.000 1.018 263 N CA 1.063 54.116 53.050 0.005 0.000 0.858 263 N CB -0.350 38.142 38.487 0.008 0.000 0.989 263 N HN 0.251 nan 8.380 nan 0.000 0.426 264 H N 0.736 119.744 119.070 -0.104 0.000 2.353 264 H HA 0.018 4.577 4.556 0.005 0.000 0.300 264 H C 1.641 176.904 175.328 -0.109 0.000 1.090 264 H CA 1.918 57.897 56.048 -0.114 0.000 1.327 264 H CB -0.292 29.390 29.762 -0.134 0.000 1.383 264 H HN 0.036 nan 8.280 nan 0.000 0.508 265 T N 0.648 115.104 114.554 -0.164 0.000 2.684 265 T HA -0.142 4.212 4.350 0.005 0.000 0.267 265 T C 1.862 176.412 174.700 -0.250 0.000 1.036 265 T CA 1.820 63.737 62.100 -0.305 0.000 1.148 265 T CB -0.083 68.550 68.868 -0.392 0.000 0.863 265 T HN 0.404 nan 8.240 nan 0.000 0.436 266 K N 0.415 120.724 120.400 -0.152 0.000 2.097 266 K HA -0.012 4.311 4.320 0.005 0.000 0.206 266 K C 2.164 178.719 176.600 -0.076 0.000 1.049 266 K CA 0.773 57.005 56.287 -0.091 0.000 0.933 266 K CB -0.320 32.153 32.500 -0.045 0.000 0.717 266 K HN 0.136 nan 8.250 nan 0.000 0.442 267 L N 2.051 123.213 121.223 -0.103 0.000 1.973 267 L HA -0.124 4.220 4.340 0.005 0.000 0.208 267 L C 2.101 178.916 176.870 -0.092 0.000 1.073 267 L CA 1.462 56.247 54.840 -0.092 0.000 0.746 267 L CB -0.554 41.442 42.059 -0.105 0.000 0.891 267 L HN 0.243 nan 8.230 nan 0.000 0.433 268 I N -2.706 117.754 120.570 -0.184 0.000 2.335 268 I HA -0.073 4.100 4.170 0.005 0.000 0.251 268 I C 2.243 178.390 176.117 0.050 0.000 1.129 268 I CA 1.482 62.766 61.300 -0.027 0.000 1.402 268 I CB -1.522 36.432 38.000 -0.076 0.000 1.069 268 I HN 0.266 nan 8.210 nan 0.000 0.424 269 G N 0.957 109.738 108.800 -0.032 0.000 2.418 269 G HA2 -0.270 3.693 3.960 0.005 0.000 0.217 269 G HA3 -0.270 3.693 3.960 0.005 0.000 0.217 269 G C 1.605 176.596 174.900 0.151 0.000 1.158 269 G CA 0.944 46.064 45.100 0.033 0.000 0.771 269 G HN 0.633 nan 8.290 nan 0.000 0.545 270 E N 0.061 120.321 120.200 0.099 0.000 2.072 270 E HA -0.028 4.325 4.350 0.005 0.000 0.190 270 E C 2.535 179.198 176.600 0.105 0.000 0.982 270 E CA 0.373 56.838 56.400 0.109 0.000 0.803 270 E CB -0.191 29.537 29.700 0.047 0.000 0.755 270 E HN 0.437 nan 8.360 nan 0.000 0.453 271 L N 0.616 121.899 121.223 0.099 0.000 2.042 271 L HA -0.178 4.165 4.340 0.005 0.000 0.210 271 L C 2.748 179.708 176.870 0.150 0.000 1.076 271 L CA 1.157 56.071 54.840 0.123 0.000 0.749 271 L CB -0.596 41.544 42.059 0.135 0.000 0.893 271 L HN 0.219 nan 8.230 nan 0.000 0.432 272 A N -0.785 122.129 122.820 0.156 0.000 1.858 272 A HA -0.230 4.093 4.320 0.005 0.000 0.216 272 A C 2.181 179.705 177.584 -0.100 0.000 1.190 272 A CA 1.461 53.453 52.037 -0.075 0.000 0.617 272 A CB -0.832 18.104 19.000 -0.106 0.000 0.827 272 A HN 0.403 nan 8.150 nan 0.000 0.443 273 H N -0.082 119.020 119.070 0.053 0.000 2.353 273 H HA -0.095 4.464 4.556 0.006 0.000 0.300 273 H C 1.990 177.321 175.328 0.006 0.000 1.090 273 H CA 1.674 57.760 56.048 0.062 0.000 1.327 273 H CB -0.415 29.375 29.762 0.048 0.000 1.383 273 H HN 0.651 nan 8.280 nan 0.000 0.508 274 N N 0.189 118.942 118.700 0.089 0.000 2.166 274 N HA -0.112 4.631 4.740 0.005 0.000 0.186 274 N C 1.947 177.414 175.510 -0.071 0.000 1.019 274 N CA 0.782 53.842 53.050 0.017 0.000 0.856 274 N CB 0.066 38.559 38.487 0.010 0.000 0.993 274 N HN 0.238 nan 8.380 nan 0.000 0.426 275 A N -0.253 122.430 122.820 -0.229 0.000 2.030 275 A HA 0.090 4.414 4.320 0.005 0.000 0.215 275 A C 1.122 178.446 177.584 -0.433 0.000 1.164 275 A CA 0.737 52.511 52.037 -0.438 0.000 0.697 275 A CB -0.051 18.515 19.000 -0.724 0.000 0.827 275 A HN 0.195 nan 8.150 nan 0.000 0.457 276 F N -0.761 119.259 119.950 0.117 0.000 2.740 276 F HA 0.171 4.701 4.527 0.005 0.000 0.304 276 F C 1.435 177.333 175.800 0.163 0.000 1.098 276 F CA -0.427 57.699 58.000 0.211 0.000 1.258 276 F CB -0.303 38.825 39.000 0.213 0.000 1.061 276 F HN 0.026 nan 8.300 nan 0.000 0.598 277 D N 0.669 121.234 120.400 0.274 0.000 2.116 277 D HA -0.188 4.455 4.640 0.005 0.000 0.193 277 D C 2.373 178.750 176.300 0.128 0.000 0.998 277 D CA 2.565 56.696 54.000 0.219 0.000 0.836 277 D CB -0.725 40.203 40.800 0.214 0.000 0.951 277 D HN 0.328 nan 8.370 nan 0.000 0.449 278 T N -2.587 112.006 114.554 0.066 0.000 2.857 278 T HA -0.059 4.295 4.350 0.005 0.000 0.266 278 T C 2.046 176.715 174.700 -0.051 0.000 1.048 278 T CA 1.558 63.663 62.100 0.007 0.000 1.139 278 T CB -0.670 68.189 68.868 -0.016 0.000 0.874 278 T HN -0.015 nan 8.240 nan 0.000 0.455 279 T N 1.256 115.742 114.554 -0.114 0.000 2.732 279 T HA 0.128 4.481 4.350 0.005 0.000 0.261 279 T C 1.323 175.747 174.700 -0.459 0.000 1.040 279 T CA 1.238 63.119 62.100 -0.365 0.000 1.145 279 T CB -0.385 68.113 68.868 -0.616 0.000 0.866 279 T HN 0.419 nan 8.240 nan 0.000 0.427 280 F N 0.503 120.501 119.950 0.079 0.000 2.559 280 F HA 0.312 4.842 4.527 0.005 0.000 0.286 280 F C 1.231 177.058 175.800 0.046 0.000 1.108 280 F CA -0.354 57.675 58.000 0.048 0.000 1.436 280 F CB -0.392 38.627 39.000 0.031 0.000 1.130 280 F HN -0.000 nan 8.300 nan 0.000 0.584 281 Q N 0.754 120.693 119.800 0.232 0.000 2.468 281 Q HA -0.139 4.204 4.340 0.005 0.000 0.289 281 Q C -0.781 175.309 176.000 0.150 0.000 1.299 281 Q CA 0.418 56.318 55.803 0.161 0.000 0.838 281 Q CB -1.990 26.811 28.738 0.105 0.000 1.195 281 Q HN 0.334 nan 8.270 nan 0.000 0.456 282 V N -4.260 115.748 119.914 0.157 0.000 2.960 282 V HA 0.823 4.946 4.120 0.005 0.000 0.315 282 V C -2.332 173.806 176.094 0.074 0.000 1.087 282 V CA -2.532 59.822 62.300 0.090 0.000 0.982 282 V CB 1.688 33.528 31.823 0.029 0.000 1.039 282 V HN -0.094 nan 8.190 nan 0.000 0.437 283 P HA 0.404 nan 4.420 nan 0.000 0.268 283 P C -0.769 176.556 177.300 0.042 0.000 1.208 283 P CA 0.251 63.402 63.100 0.085 0.000 0.777 283 P CB 0.305 32.060 31.700 0.092 0.000 0.875 284 I N 0.922 121.524 120.570 0.053 0.000 2.569 284 I HA 0.687 4.860 4.170 0.005 0.000 0.296 284 I C 0.581 176.748 176.117 0.084 0.000 1.028 284 I CA -0.413 60.886 61.300 -0.000 0.000 1.082 284 I CB 2.443 40.329 38.000 -0.189 0.000 1.264 284 I HN 0.400 nan 8.210 nan 0.000 0.429 285 G N 3.003 111.879 108.800 0.127 0.000 2.695 285 G HA2 0.866 4.829 3.960 0.005 0.000 0.290 285 G HA3 0.866 4.829 3.960 0.005 0.000 0.290 285 G C -1.892 172.932 174.900 -0.127 0.000 1.410 285 G CA -0.545 44.571 45.100 0.027 0.000 0.844 285 G HN 0.818 nan 8.290 nan 0.000 0.478 286 A N -0.225 122.551 122.820 -0.073 0.000 2.530 286 A HA 0.911 5.234 4.320 0.005 0.000 0.288 286 A C -0.792 176.782 177.584 -0.017 0.000 1.172 286 A CA -0.788 51.226 52.037 -0.039 0.000 0.733 286 A CB 1.702 20.752 19.000 0.083 0.000 1.320 286 A HN 0.586 nan 8.150 nan 0.000 0.419 287 K N 0.299 120.703 120.400 0.006 0.000 2.259 287 K HA 0.694 5.017 4.320 0.005 0.000 0.252 287 K C -1.402 175.282 176.600 0.139 0.000 0.936 287 K CA -0.266 56.025 56.287 0.006 0.000 0.810 287 K CB 2.177 34.639 32.500 -0.062 0.000 1.143 287 K HN 0.545 nan 8.250 nan 0.000 0.427 288 I N 2.083 122.727 120.570 0.123 0.000 2.404 288 I HA 0.298 4.471 4.170 0.005 0.000 0.293 288 I C 0.093 176.336 176.117 0.209 0.000 0.992 288 I CA -0.816 60.599 61.300 0.193 0.000 1.149 288 I CB 1.884 39.913 38.000 0.048 0.000 1.315 288 I HN 0.701 nan 8.210 nan 0.000 0.446 289 A N 4.058 127.077 122.820 0.331 0.000 2.366 289 A HA 0.577 4.900 4.320 0.005 0.000 0.249 289 A C 0.589 178.255 177.584 0.137 0.000 1.084 289 A CA -0.236 51.950 52.037 0.249 0.000 0.794 289 A CB 0.307 19.551 19.000 0.406 0.000 1.034 289 A HN 0.900 nan 8.150 nan 0.000 0.491 290 G N 0.441 109.189 108.800 -0.087 0.000 3.161 290 G HA2 0.467 4.431 3.960 0.005 0.000 0.328 290 G HA3 0.467 4.431 3.960 0.005 0.000 0.328 290 G C -0.433 174.520 174.900 0.088 0.000 1.037 290 G CA -0.209 44.791 45.100 -0.167 0.000 1.416 290 G HN 0.632 nan 8.290 nan 0.000 0.486 291 V N 4.990 124.934 119.914 0.050 0.000 2.153 291 V HA 0.055 4.179 4.120 0.005 0.000 0.250 291 V C 1.429 177.300 176.094 -0.371 0.000 1.334 291 V CA -0.457 61.531 62.300 -0.519 0.000 1.249 291 V CB -0.842 30.736 31.823 -0.408 0.000 1.371 291 V HN 0.875 nan 8.190 nan 0.000 0.498 292 H N 1.480 120.506 119.070 -0.075 0.000 2.548 292 H HA -0.009 4.551 4.556 0.005 0.000 0.268 292 H C 0.567 176.056 175.328 0.269 0.000 0.975 292 H CA -0.358 55.785 56.048 0.160 0.000 1.195 292 H CB 0.045 29.924 29.762 0.194 0.000 1.397 292 H HN 0.680 nan 8.280 nan 0.000 0.572 293 W N 1.173 122.399 121.300 -0.124 0.000 2.303 293 W HA 0.392 5.056 4.660 0.006 0.000 0.334 293 W C 0.168 176.737 176.519 0.084 0.000 1.197 293 W CA -1.004 56.351 57.345 0.017 0.000 1.262 293 W CB 0.922 30.308 29.460 -0.124 0.000 1.153 293 W HN -0.105 nan 8.180 nan 0.000 0.596 294 Q N 0.308 120.286 119.800 0.297 0.000 2.460 294 Q HA -0.353 3.990 4.340 0.005 0.000 0.248 294 Q C 0.637 176.668 176.000 0.052 0.000 0.847 294 Q CA 1.665 57.572 55.803 0.173 0.000 1.214 294 Q CB -2.878 25.904 28.738 0.073 0.000 1.523 294 Q HN 0.933 nan 8.270 nan 0.000 0.602 295 Y N 2.474 122.776 120.300 0.003 0.000 2.097 295 Y HA -0.185 4.368 4.550 0.005 0.000 0.282 295 Y C 1.658 177.351 175.900 -0.344 0.000 1.152 295 Y CA 2.478 60.517 58.100 -0.103 0.000 1.136 295 Y CB 0.090 38.605 38.460 0.092 0.000 0.975 295 Y HN 0.461 nan 8.280 nan 0.000 0.498 296 N N 0.253 119.024 118.700 0.118 0.000 2.380 296 N HA 0.012 4.756 4.740 0.005 0.000 0.255 296 N C -1.098 174.198 175.510 -0.356 0.000 1.158 296 N CA -0.144 52.879 53.050 -0.046 0.000 0.878 296 N CB -1.250 37.357 38.487 0.201 0.000 1.138 296 N HN 0.394 nan 8.380 nan 0.000 0.509 297 N N 2.336 120.699 118.700 -0.562 0.000 2.438 297 N HA 0.074 4.817 4.740 0.005 0.000 0.267 297 N C -1.197 173.992 175.510 -0.535 0.000 1.222 297 N CA -1.274 51.165 53.050 -1.019 0.000 0.930 297 N CB 1.344 39.514 38.487 -0.528 0.000 1.083 297 N HN 0.023 nan 8.380 nan 0.000 0.476 298 P HA -0.137 nan 4.420 nan 0.000 0.218 298 P C 0.785 178.013 177.300 -0.121 0.000 1.149 298 P CA 1.356 64.337 63.100 -0.198 0.000 0.817 298 P CB 0.239 31.870 31.700 -0.115 0.000 0.785 299 T N 1.142 115.625 114.554 -0.119 0.000 2.809 299 T HA 0.017 4.370 4.350 0.005 0.000 0.260 299 T C 1.372 176.051 174.700 -0.034 0.000 1.039 299 T CA 1.019 63.094 62.100 -0.042 0.000 1.141 299 T CB -0.399 68.466 68.868 -0.005 0.000 0.869 299 T HN 0.250 nan 8.240 nan 0.000 0.437 300 I N 0.250 120.771 120.570 -0.081 0.000 2.833 300 I HA 0.400 4.573 4.170 0.005 0.000 0.286 300 I C -2.918 173.095 176.117 -0.173 0.000 1.287 300 I CA -2.789 58.463 61.300 -0.081 0.000 1.046 300 I CB 1.235 39.218 38.000 -0.029 0.000 1.612 300 I HN -0.175 nan 8.210 nan 0.000 0.585 301 P HA -0.131 nan 4.420 nan 0.000 0.261 301 P C -0.054 177.057 177.300 -0.315 0.000 1.173 301 P CA 0.900 63.797 63.100 -0.339 0.000 0.760 301 P CB 0.092 31.636 31.700 -0.261 0.000 0.783 302 H N 1.267 120.194 119.070 -0.239 0.000 2.713 302 H HA -0.153 4.406 4.556 0.005 0.000 0.311 302 H C 1.611 176.832 175.328 -0.179 0.000 1.175 302 H CA 0.995 56.910 56.048 -0.221 0.000 1.143 302 H CB -2.147 27.460 29.762 -0.258 0.000 1.434 302 H HN 0.733 nan 8.280 nan 0.000 0.418 303 G N -0.395 108.341 108.800 -0.107 0.000 2.498 303 G HA2 0.020 3.984 3.960 0.005 0.000 0.219 303 G HA3 0.020 3.984 3.960 0.005 0.000 0.219 303 G C 1.510 176.352 174.900 -0.098 0.000 1.119 303 G CA 0.932 45.983 45.100 -0.080 0.000 0.766 303 G HN 0.602 nan 8.290 nan 0.000 0.552 304 A N 0.055 122.777 122.820 -0.163 0.000 2.055 304 A HA 0.356 4.680 4.320 0.005 0.000 0.205 304 A C 1.958 179.393 177.584 -0.248 0.000 1.235 304 A CA 0.960 52.833 52.037 -0.274 0.000 0.822 304 A CB 0.173 18.712 19.000 -0.767 0.000 0.903 304 A HN 0.313 nan 8.150 nan 0.000 0.473 305 E N 0.712 120.818 120.200 -0.156 0.000 2.028 305 E HA -0.156 4.197 4.350 0.005 0.000 0.191 305 E C 1.837 178.414 176.600 -0.038 0.000 0.988 305 E CA 1.388 57.779 56.400 -0.015 0.000 0.799 305 E CB -0.146 29.636 29.700 0.137 0.000 0.755 305 E HN 0.497 nan 8.360 nan 0.000 0.447 306 K N 0.116 120.499 120.400 -0.029 0.000 2.044 306 K HA -0.156 4.168 4.320 0.005 0.000 0.210 306 K C -0.733 175.859 176.600 -0.013 0.000 1.049 306 K CA 1.602 57.911 56.287 0.036 0.000 0.927 306 K CB -0.937 31.629 32.500 0.111 0.000 0.713 306 K HN 0.098 nan 8.250 nan 0.000 0.443 307 P HA -0.102 nan 4.420 nan 0.000 0.221 307 P C 0.776 178.046 177.300 -0.049 0.000 1.150 307 P CA 1.270 64.011 63.100 -0.598 0.000 0.800 307 P CB 0.080 31.384 31.700 -0.661 0.000 0.787 308 A N -0.895 121.886 122.820 -0.066 0.000 2.119 308 A HA 0.297 4.620 4.320 0.005 0.000 0.217 308 A C 1.770 179.242 177.584 -0.187 0.000 1.153 308 A CA 1.402 53.373 52.037 -0.110 0.000 0.692 308 A CB -1.213 17.657 19.000 -0.217 0.000 0.799 308 A HN 0.270 nan 8.150 nan 0.000 0.458 309 G N -3.164 105.605 108.800 -0.051 0.000 2.192 309 G HA2 -0.167 3.796 3.960 0.005 0.000 0.193 309 G HA3 -0.167 3.796 3.960 0.005 0.000 0.193 309 G C -0.297 174.592 174.900 -0.018 0.000 0.999 309 G CA -0.007 45.082 45.100 -0.018 0.000 0.659 309 G HN 0.338 nan 8.290 nan 0.000 0.503 310 Y N 1.298 121.593 120.300 -0.008 0.000 2.595 310 Y HA 0.592 5.145 4.550 0.005 0.000 0.336 310 Y C 0.961 176.647 175.900 -0.357 0.000 0.996 310 Y CA -1.450 56.498 58.100 -0.253 0.000 1.260 310 Y CB 0.838 39.110 38.460 -0.315 0.000 1.108 310 Y HN 0.197 nan 8.280 nan 0.000 0.509 311 N N 1.027 119.652 118.700 -0.126 0.000 2.510 311 N HA -0.044 4.699 4.740 0.005 0.000 0.186 311 N C -0.772 174.605 175.510 -0.221 0.000 1.051 311 N CA 0.498 53.463 53.050 -0.142 0.000 0.877 311 N CB 0.689 39.175 38.487 -0.002 0.000 1.183 311 N HN 0.425 nan 8.380 nan 0.000 0.443 312 D N -0.357 119.929 120.400 -0.190 0.000 2.358 312 D HA 0.112 4.755 4.640 0.005 0.000 0.253 312 D C -0.141 176.123 176.300 -0.061 0.000 1.288 312 D CA -0.464 53.477 54.000 -0.097 0.000 0.950 312 D CB 0.020 40.822 40.800 0.004 0.000 1.197 312 D HN 0.054 nan 8.370 nan 0.000 0.550 313 Y N 1.498 121.796 120.300 -0.005 0.000 2.274 313 Y HA -0.143 4.410 4.550 0.005 0.000 0.290 313 Y C 2.597 178.477 175.900 -0.033 0.000 1.145 313 Y CA 1.099 59.162 58.100 -0.061 0.000 1.203 313 Y CB -0.281 38.090 38.460 -0.149 0.000 0.984 313 Y HN 0.353 nan 8.280 nan 0.000 0.533 314 S N -1.111 114.680 115.700 0.152 0.000 2.356 314 S HA -0.250 4.223 4.470 0.005 0.000 0.223 314 S C 2.169 176.833 174.600 0.106 0.000 1.032 314 S CA 1.392 59.651 58.200 0.098 0.000 1.005 314 S CB -0.476 62.778 63.200 0.091 0.000 0.867 314 S HN 0.582 nan 8.310 nan 0.000 0.449 315 H N 0.676 119.780 119.070 0.056 0.000 2.389 315 H HA 0.055 4.614 4.556 0.005 0.000 0.299 315 H C 2.243 177.622 175.328 0.084 0.000 1.081 315 H CA 1.386 57.472 56.048 0.063 0.000 1.345 315 H CB -0.376 29.420 29.762 0.056 0.000 1.393 315 H HN 0.365 nan 8.280 nan 0.000 0.520 316 L N 0.428 121.786 121.223 0.226 0.000 2.017 316 L HA -0.174 4.169 4.340 0.005 0.000 0.208 316 L C 2.452 179.466 176.870 0.239 0.000 1.073 316 L CA 0.956 55.933 54.840 0.229 0.000 0.745 316 L CB -0.313 41.858 42.059 0.188 0.000 0.894 316 L HN 0.263 nan 8.230 nan 0.000 0.432 317 L N -0.515 120.778 121.223 0.116 0.000 2.191 317 L HA -0.243 4.100 4.340 0.005 0.000 0.212 317 L C 2.146 179.096 176.870 0.132 0.000 1.103 317 L CA 0.911 55.789 54.840 0.062 0.000 0.769 317 L CB -0.666 41.357 42.059 -0.061 0.000 0.908 317 L HN 0.312 nan 8.230 nan 0.000 0.438 318 D N 0.352 120.789 120.400 0.062 0.000 2.178 318 D HA -0.159 4.484 4.640 0.005 0.000 0.201 318 D C 2.225 178.554 176.300 0.048 0.000 0.980 318 D CA 1.441 55.447 54.000 0.010 0.000 0.842 318 D CB 0.086 40.818 40.800 -0.113 0.000 0.948 318 D HN 0.330 nan 8.370 nan 0.000 0.472 319 A N 0.071 122.948 122.820 0.095 0.000 1.972 319 A HA -0.143 4.180 4.320 0.005 0.000 0.219 319 A C 1.977 179.592 177.584 0.053 0.000 1.169 319 A CA 0.860 52.937 52.037 0.066 0.000 0.635 319 A CB -0.761 18.286 19.000 0.078 0.000 0.810 319 A HN 0.106 nan 8.150 nan 0.000 0.446 320 F N -0.010 119.941 119.950 0.002 0.000 2.128 320 F HA -0.051 4.479 4.527 0.005 0.000 0.295 320 F C 2.276 178.082 175.800 0.010 0.000 1.100 320 F CA 1.823 59.828 58.000 0.008 0.000 1.260 320 F CB -0.261 38.739 39.000 -0.001 0.000 1.009 320 F HN 0.185 nan 8.300 nan 0.000 0.476 321 K N -0.236 120.280 120.400 0.194 0.000 2.057 321 K HA -0.186 4.137 4.320 0.005 0.000 0.207 321 K C 2.480 179.113 176.600 0.055 0.000 1.049 321 K CA 1.517 57.864 56.287 0.101 0.000 0.931 321 K CB -0.385 32.152 32.500 0.061 0.000 0.714 321 K HN 0.151 nan 8.250 nan 0.000 0.440 322 S N -0.288 115.435 115.700 0.037 0.000 2.382 322 S HA -0.094 4.379 4.470 0.005 0.000 0.228 322 S C 1.810 176.408 174.600 -0.004 0.000 1.027 322 S CA 1.218 59.423 58.200 0.007 0.000 0.991 322 S CB -0.264 62.934 63.200 -0.003 0.000 0.823 322 S HN 0.468 nan 8.310 nan 0.000 0.469 323 A N 0.120 122.936 122.820 -0.007 0.000 2.208 323 A HA 0.334 4.658 4.320 0.005 0.000 0.209 323 A C 0.809 178.428 177.584 0.059 0.000 1.161 323 A CA 0.368 52.401 52.037 -0.007 0.000 0.782 323 A CB -0.383 18.566 19.000 -0.085 0.000 0.816 323 A HN 0.592 nan 8.150 nan 0.000 0.477 324 K N -1.187 119.251 120.400 0.063 0.000 3.162 324 K HA -0.129 4.194 4.320 0.005 0.000 0.268 324 K C -1.146 175.603 176.600 0.249 0.000 1.062 324 K CA 0.522 56.875 56.287 0.110 0.000 0.769 324 K CB -1.833 30.639 32.500 -0.046 0.000 1.274 324 K HN 0.515 nan 8.250 nan 0.000 0.478 325 L N 0.738 122.068 121.223 0.178 0.000 2.365 325 L HA 0.402 4.745 4.340 0.005 0.000 0.273 325 L C 0.345 177.356 176.870 0.236 0.000 1.000 325 L CA -1.195 53.749 54.840 0.174 0.000 0.819 325 L CB 1.583 43.673 42.059 0.053 0.000 1.284 325 L HN 0.015 nan 8.230 nan 0.000 0.418 326 D N 1.337 121.845 120.400 0.182 0.000 2.344 326 D HA 0.264 4.907 4.640 0.005 0.000 0.244 326 D C -0.410 175.976 176.300 0.143 0.000 1.134 326 D CA -0.054 54.033 54.000 0.146 0.000 0.930 326 D CB 2.558 43.437 40.800 0.131 0.000 1.175 326 D HN 0.093 nan 8.370 nan 0.000 0.437 327 V N 0.645 120.580 119.914 0.035 0.000 2.581 327 V HA 0.448 4.571 4.120 0.005 0.000 0.303 327 V C -0.597 175.462 176.094 -0.058 0.000 1.041 327 V CA -0.154 62.089 62.300 -0.095 0.000 0.907 327 V CB 1.980 33.588 31.823 -0.358 0.000 0.994 327 V HN 0.536 nan 8.190 nan 0.000 0.442 328 T N 7.228 121.741 114.554 -0.068 0.000 2.807 328 T HA 0.593 4.947 4.350 0.005 0.000 0.279 328 T C -1.181 173.602 174.700 0.138 0.000 0.993 328 T CA -0.026 62.086 62.100 0.019 0.000 0.970 328 T CB 1.083 69.868 68.868 -0.139 0.000 0.950 328 T HN 0.532 nan 8.240 nan 0.000 0.441 329 F N 2.163 122.145 119.950 0.053 0.000 2.618 329 F HA 0.757 5.287 4.527 0.006 0.000 0.332 329 F C 0.483 176.339 175.800 0.095 0.000 1.061 329 F CA -0.496 57.532 58.000 0.047 0.000 0.974 329 F CB 1.901 40.928 39.000 0.045 0.000 1.310 329 F HN 0.666 nan 8.300 nan 0.000 0.491 330 T N -2.442 111.731 114.554 -0.636 0.000 2.724 330 T HA 0.424 4.777 4.350 0.005 0.000 0.274 330 T C -0.130 174.368 174.700 -0.336 0.000 0.984 330 T CA -0.182 61.719 62.100 -0.331 0.000 1.024 330 T CB 0.960 69.687 68.868 -0.235 0.000 1.320 330 T HN 0.971 nan 8.240 nan 0.000 0.555 331 C N -0.516 118.694 119.300 -0.150 0.000 4.552 331 C HA -0.099 4.364 4.460 0.005 0.000 0.268 331 C C 1.707 176.651 174.990 -0.077 0.000 1.288 331 C CA 0.090 59.039 59.018 -0.114 0.000 1.776 331 C CB -3.194 24.459 27.740 -0.145 0.000 1.415 331 C HN 0.874 nan 8.230 nan 0.000 0.729 332 L N 1.800 122.995 121.223 -0.045 0.000 2.261 332 L HA -0.116 4.227 4.340 0.005 0.000 0.216 332 L C 2.605 179.413 176.870 -0.103 0.000 1.114 332 L CA 2.512 57.294 54.840 -0.097 0.000 0.777 332 L CB -0.412 41.546 42.059 -0.169 0.000 0.910 332 L HN 0.699 nan 8.230 nan 0.000 0.440 333 E N -0.729 119.441 120.200 -0.050 0.000 2.442 333 E HA -0.062 4.292 4.350 0.005 0.000 0.195 333 E C 0.831 177.388 176.600 -0.071 0.000 1.030 333 E CA 0.214 56.583 56.400 -0.051 0.000 0.869 333 E CB 0.016 29.718 29.700 0.004 0.000 0.857 333 E HN 0.380 nan 8.360 nan 0.000 0.505 334 M N 1.276 120.820 119.600 -0.094 0.000 2.267 334 M HA 0.270 4.754 4.480 0.005 0.000 0.303 334 M C 0.383 176.625 176.300 -0.097 0.000 1.164 334 M CA -0.273 54.958 55.300 -0.115 0.000 1.060 334 M CB 1.536 34.018 32.600 -0.198 0.000 1.455 334 M HN -0.067 nan 8.290 nan 0.000 0.483 335 T N -3.277 111.226 114.554 -0.085 0.000 2.907 335 T HA 0.460 4.814 4.350 0.005 0.000 0.290 335 T C -0.809 173.858 174.700 -0.055 0.000 1.066 335 T CA -1.190 60.876 62.100 -0.057 0.000 1.012 335 T CB 1.362 70.211 68.868 -0.032 0.000 1.184 335 T HN 0.430 nan 8.240 nan 0.000 0.522 336 D N 0.479 120.858 120.400 -0.036 0.000 2.362 336 D HA 0.388 5.031 4.640 0.005 0.000 0.242 336 D C 0.668 176.970 176.300 0.003 0.000 1.132 336 D CA -0.325 53.661 54.000 -0.023 0.000 0.907 336 D CB 1.669 42.457 40.800 -0.021 0.000 1.195 336 D HN 0.622 nan 8.370 nan 0.000 0.429 337 K N -0.159 120.257 120.400 0.026 0.000 2.638 337 K HA 0.213 4.536 4.320 0.005 0.000 0.207 337 K C 0.955 177.590 176.600 0.057 0.000 1.429 337 K CA 0.107 56.415 56.287 0.036 0.000 0.957 337 K CB 0.249 32.772 32.500 0.038 0.000 1.733 337 K HN 0.474 nan 8.250 nan 0.000 0.474 338 G N 2.890 111.745 108.800 0.093 0.000 2.283 338 G HA2 -0.273 3.690 3.960 0.005 0.000 0.280 338 G HA3 -0.273 3.690 3.960 0.005 0.000 0.280 338 G C -0.081 174.902 174.900 0.137 0.000 1.029 338 G CA 0.822 46.021 45.100 0.165 0.000 0.840 338 G HN 0.414 nan 8.290 nan 0.000 0.505 339 S N -1.273 114.410 115.700 -0.029 0.000 2.607 339 S HA 0.674 5.147 4.470 0.005 0.000 0.303 339 S C -0.116 174.176 174.600 -0.512 0.000 1.086 339 S CA -0.994 57.124 58.200 -0.136 0.000 0.995 339 S CB 2.084 65.257 63.200 -0.044 0.000 1.084 339 S HN 1.143 nan 8.310 nan 0.000 0.507 340 Y N 3.398 123.276 120.300 -0.703 0.000 2.702 340 Y HA 0.280 4.833 4.550 0.005 0.000 0.336 340 Y C -1.444 174.227 175.900 -0.381 0.000 1.235 340 Y CA -0.851 56.785 58.100 -0.774 0.000 1.492 340 Y CB 0.737 39.018 38.460 -0.299 0.000 1.308 340 Y HN 0.582 nan 8.280 nan 0.000 0.589 341 P HA 0.075 nan 4.420 nan 0.000 0.259 341 P C 0.146 177.096 177.300 -0.583 0.000 1.233 341 P CA 0.611 62.989 63.100 -1.204 0.000 0.827 341 P CB 0.639 31.591 31.700 -1.246 0.000 1.154 342 E N -0.547 119.399 120.200 -0.422 0.000 2.152 342 E HA -0.085 4.268 4.350 0.005 0.000 0.192 342 E C -0.099 176.543 176.600 0.070 0.000 0.983 342 E CA 0.383 56.673 56.400 -0.183 0.000 0.818 342 E CB -1.055 28.590 29.700 -0.093 0.000 0.758 342 E HN 0.101 nan 8.360 nan 0.000 0.467 343 Y N 0.437 120.772 120.300 0.059 0.000 3.078 343 Y HA -0.249 4.304 4.550 0.006 0.000 0.202 343 Y C 0.062 176.073 175.900 0.184 0.000 1.322 343 Y CA 0.492 58.660 58.100 0.113 0.000 1.118 343 Y CB -2.237 36.280 38.460 0.096 0.000 1.343 343 Y HN -0.077 nan 8.280 nan 0.000 0.499 344 S N 1.397 117.267 115.700 0.283 0.000 2.489 344 S HA 0.634 5.107 4.470 0.005 0.000 0.277 344 S C 0.356 175.072 174.600 0.194 0.000 1.230 344 S CA -0.674 57.745 58.200 0.365 0.000 1.053 344 S CB 0.242 63.715 63.200 0.455 0.000 0.955 344 S HN 0.304 nan 8.310 nan 0.000 0.488 345 M N 6.850 126.511 119.600 0.102 0.000 3.124 345 M HA 0.277 4.760 4.480 0.005 0.000 0.298 345 M C -2.371 173.810 176.300 -0.199 0.000 1.403 345 M CA -1.968 53.232 55.300 -0.167 0.000 0.651 345 M CB 0.327 32.607 32.600 -0.535 0.000 1.412 345 M HN 0.334 nan 8.290 nan 0.000 0.477 346 P HA -0.151 nan 4.420 nan 0.000 0.214 346 P C 1.578 178.836 177.300 -0.070 0.000 1.163 346 P CA 1.482 64.532 63.100 -0.083 0.000 0.883 346 P CB 0.312 31.838 31.700 -0.290 0.000 0.788 347 K N -0.853 119.490 120.400 -0.096 0.000 2.057 347 K HA -0.118 4.205 4.320 0.005 0.000 0.207 347 K C 1.925 178.466 176.600 -0.099 0.000 1.049 347 K CA 1.933 58.170 56.287 -0.084 0.000 0.931 347 K CB -0.665 31.795 32.500 -0.067 0.000 0.714 347 K HN 0.021 nan 8.250 nan 0.000 0.440 348 T N 1.877 116.354 114.554 -0.128 0.000 2.746 348 T HA -0.159 4.195 4.350 0.005 0.000 0.267 348 T C 1.642 176.270 174.700 -0.120 0.000 1.039 348 T CA 1.223 63.247 62.100 -0.127 0.000 1.142 348 T CB -0.187 68.567 68.868 -0.189 0.000 0.866 348 T HN 0.139 nan 8.240 nan 0.000 0.444 349 L N 1.345 122.477 121.223 -0.151 0.000 1.994 349 L HA -0.035 4.309 4.340 0.005 0.000 0.208 349 L C 2.481 179.314 176.870 -0.062 0.000 1.071 349 L CA 1.551 56.373 54.840 -0.029 0.000 0.745 349 L CB -0.874 41.255 42.059 0.118 0.000 0.892 349 L HN 0.081 nan 8.230 nan 0.000 0.431 350 V N -0.377 119.584 119.914 0.078 0.000 2.332 350 V HA -0.352 3.771 4.120 0.005 0.000 0.248 350 V C 2.580 178.575 176.094 -0.164 0.000 1.055 350 V CA 2.068 64.426 62.300 0.097 0.000 1.038 350 V CB -0.743 31.172 31.823 0.154 0.000 0.651 350 V HN 0.569 nan 8.190 nan 0.000 0.450 351 Q N -0.049 119.609 119.800 -0.237 0.000 2.084 351 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 351 Q C 2.146 178.051 176.000 -0.158 0.000 0.978 351 Q CA 2.003 57.603 55.803 -0.340 0.000 0.844 351 Q CB -0.313 28.282 28.738 -0.238 0.000 0.898 351 Q HN 0.763 nan 8.270 nan 0.000 0.426 352 N N 0.267 118.884 118.700 -0.138 0.000 2.106 352 N HA -0.131 4.612 4.740 0.005 0.000 0.188 352 N C 1.767 177.135 175.510 -0.236 0.000 1.029 352 N CA 0.770 53.749 53.050 -0.118 0.000 0.848 352 N CB 0.012 38.456 38.487 -0.071 0.000 1.007 352 N HN 0.125 nan 8.380 nan 0.000 0.423 353 I N 1.595 121.894 120.570 -0.451 0.000 2.208 353 I HA -0.202 3.972 4.170 0.005 0.000 0.245 353 I C 2.511 178.375 176.117 -0.422 0.000 1.097 353 I CA 0.916 61.835 61.300 -0.636 0.000 1.363 353 I CB -1.486 35.742 38.000 -1.287 0.000 1.051 353 I HN 0.118 nan 8.210 nan 0.000 0.413 354 A N 0.343 122.975 122.820 -0.313 0.000 1.898 354 A HA -0.173 4.150 4.320 0.005 0.000 0.216 354 A C 2.433 179.960 177.584 -0.096 0.000 1.181 354 A CA 2.265 54.169 52.037 -0.220 0.000 0.620 354 A CB -1.051 17.893 19.000 -0.094 0.000 0.819 354 A HN 0.392 nan 8.150 nan 0.000 0.442 355 T N 0.602 115.147 114.554 -0.015 0.000 2.684 355 T HA -0.118 4.235 4.350 0.005 0.000 0.267 355 T C 1.828 176.511 174.700 -0.029 0.000 1.036 355 T CA 1.554 63.673 62.100 0.031 0.000 1.148 355 T CB -0.412 68.495 68.868 0.064 0.000 0.863 355 T HN 0.356 nan 8.240 nan 0.000 0.436 356 L N 0.625 121.802 121.223 -0.075 0.000 2.017 356 L HA -0.107 4.237 4.340 0.005 0.000 0.208 356 L C 3.070 179.886 176.870 -0.090 0.000 1.073 356 L CA 1.295 56.091 54.840 -0.074 0.000 0.745 356 L CB -0.711 41.290 42.059 -0.097 0.000 0.894 356 L HN 0.249 nan 8.230 nan 0.000 0.432 357 A N 0.280 123.013 122.820 -0.147 0.000 1.883 357 A HA -0.231 4.093 4.320 0.005 0.000 0.217 357 A C 2.056 179.580 177.584 -0.099 0.000 1.186 357 A CA 2.024 53.971 52.037 -0.149 0.000 0.624 357 A CB -0.635 18.229 19.000 -0.227 0.000 0.822 357 A HN 0.463 nan 8.150 nan 0.000 0.444 358 N N -0.026 118.620 118.700 -0.090 0.000 2.166 358 N HA -0.138 4.605 4.740 0.005 0.000 0.186 358 N C 1.630 177.124 175.510 -0.027 0.000 1.019 358 N CA 1.508 54.526 53.050 -0.053 0.000 0.856 358 N CB -0.403 38.062 38.487 -0.036 0.000 0.993 358 N HN 0.679 nan 8.380 nan 0.000 0.426 359 E N 0.910 121.097 120.200 -0.022 0.000 2.077 359 E HA -0.107 4.247 4.350 0.005 0.000 0.193 359 E C 1.350 177.946 176.600 -0.007 0.000 0.989 359 E CA 0.981 57.377 56.400 -0.007 0.000 0.800 359 E CB -0.023 29.676 29.700 -0.002 0.000 0.746 359 E HN 0.366 nan 8.360 nan 0.000 0.452 360 K N -0.452 119.938 120.400 -0.016 0.000 2.459 360 K HA 0.067 4.391 4.320 0.005 0.000 0.193 360 K C 0.827 177.424 176.600 -0.005 0.000 1.030 360 K CA 0.465 56.746 56.287 -0.009 0.000 1.026 360 K CB 0.544 33.037 32.500 -0.011 0.000 0.809 360 K HN 0.221 nan 8.250 nan 0.000 0.504 361 G N 2.031 110.825 108.800 -0.010 0.000 2.182 361 G HA2 -0.251 3.713 3.960 0.005 0.000 0.248 361 G HA3 -0.251 3.713 3.960 0.005 0.000 0.248 361 G C -0.119 174.781 174.900 -0.000 0.000 1.042 361 G CA -0.287 44.811 45.100 -0.003 0.000 0.775 361 G HN 0.232 nan 8.290 nan 0.000 0.501 362 I N 0.504 121.064 120.570 -0.017 0.000 2.353 362 I HA 0.302 4.476 4.170 0.005 0.000 0.293 362 I C 1.049 177.151 176.117 -0.024 0.000 0.992 362 I CA -1.143 60.151 61.300 -0.009 0.000 1.268 362 I CB 1.710 39.692 38.000 -0.030 0.000 1.387 362 I HN -0.101 nan 8.210 nan 0.000 0.478 363 V N 7.140 127.061 119.914 0.012 0.000 2.493 363 V HA -0.038 4.086 4.120 0.005 0.000 0.292 363 V C 0.088 176.179 176.094 -0.005 0.000 1.016 363 V CA 0.091 62.404 62.300 0.021 0.000 1.097 363 V CB 0.730 32.593 31.823 0.067 0.000 0.947 363 V HN 0.345 nan 8.190 nan 0.000 0.479 364 L N 7.061 128.254 121.223 -0.050 0.000 2.307 364 L HA 0.592 4.935 4.340 0.005 0.000 0.284 364 L C -0.120 176.803 176.870 0.088 0.000 1.023 364 L CA 0.230 54.997 54.840 -0.121 0.000 0.810 364 L CB 1.337 43.118 42.059 -0.463 0.000 1.231 364 L HN 0.643 nan 8.230 nan 0.000 0.423 365 N N 3.170 122.014 118.700 0.241 0.000 2.238 365 N HA 0.706 5.449 4.740 0.005 0.000 0.302 365 N C -0.632 175.220 175.510 0.571 0.000 1.072 365 N CA -0.491 52.827 53.050 0.447 0.000 0.792 365 N CB 2.318 40.996 38.487 0.319 0.000 1.425 365 N HN 0.743 nan 8.380 nan 0.000 0.478 366 G N 0.078 109.219 108.800 0.568 0.000 2.600 366 G HA2 0.692 4.655 3.960 0.005 0.000 0.303 366 G HA3 0.692 4.655 3.960 0.005 0.000 0.303 366 G C -0.913 174.073 174.900 0.144 0.000 1.253 366 G CA -0.362 44.938 45.100 0.334 0.000 0.974 366 G HN 0.482 nan 8.290 nan 0.000 0.483 367 E N -0.501 119.751 120.200 0.086 0.000 2.449 367 E HA 0.229 4.582 4.350 0.005 0.000 0.278 367 E C -0.956 175.723 176.600 0.131 0.000 0.992 367 E CA -1.024 55.336 56.400 -0.067 0.000 0.807 367 E CB 2.111 31.775 29.700 -0.061 0.000 1.350 367 E HN 0.635 nan 8.360 nan 0.000 0.462 368 N N 0.194 118.982 118.700 0.146 0.000 2.487 368 N HA 0.325 5.068 4.740 0.005 0.000 0.292 368 N C 0.093 175.643 175.510 0.068 0.000 1.108 368 N CA -0.188 52.973 53.050 0.185 0.000 0.956 368 N CB 1.884 40.547 38.487 0.293 0.000 1.176 368 N HN 0.499 nan 8.380 nan 0.000 0.484 369 A N 1.271 124.110 122.820 0.031 0.000 1.855 369 A HA 0.087 4.410 4.320 0.005 0.000 0.213 369 A C 0.692 178.289 177.584 0.021 0.000 1.195 369 A CA 1.023 53.071 52.037 0.017 0.000 0.610 369 A CB -0.226 18.780 19.000 0.009 0.000 0.837 369 A HN 0.523 nan 8.150 nan 0.000 0.444 370 L N -0.917 120.312 121.223 0.011 0.000 2.304 370 L HA 0.488 4.831 4.340 0.005 0.000 0.268 370 L C 0.546 177.433 176.870 0.029 0.000 1.010 370 L CA -0.599 54.244 54.840 0.005 0.000 0.813 370 L CB 1.060 43.101 42.059 -0.031 0.000 1.315 370 L HN 0.092 nan 8.230 nan 0.000 0.445 371 S N 0.963 116.679 115.700 0.027 0.000 2.560 371 S HA 0.353 4.827 4.470 0.005 0.000 0.284 371 S C 0.088 174.703 174.600 0.025 0.000 1.327 371 S CA -0.113 58.113 58.200 0.042 0.000 1.055 371 S CB 0.019 63.240 63.200 0.035 0.000 0.868 371 S HN 0.284 nan 8.310 nan 0.000 0.506 372 I N 1.934 122.528 120.570 0.039 0.000 2.359 372 I HA 0.377 4.550 4.170 0.005 0.000 0.294 372 I C 1.183 177.247 176.117 -0.089 0.000 0.987 372 I CA -0.238 61.032 61.300 -0.050 0.000 1.225 372 I CB 1.537 39.483 38.000 -0.090 0.000 1.366 372 I HN 0.828 nan 8.210 nan 0.000 0.466 373 G N 4.498 113.227 108.800 -0.118 0.000 3.274 373 G HA2 0.117 4.080 3.960 0.005 0.000 0.250 373 G HA3 0.117 4.080 3.960 0.005 0.000 0.250 373 G C -0.174 174.656 174.900 -0.118 0.000 1.024 373 G CA -0.083 44.967 45.100 -0.083 0.000 0.840 373 G HN 0.685 nan 8.290 nan 0.000 0.522 374 N N -1.301 117.274 118.700 -0.210 0.000 2.264 374 N HA 0.193 4.936 4.740 0.005 0.000 0.288 374 N C 0.467 175.807 175.510 -0.284 0.000 1.094 374 N CA -0.743 52.201 53.050 -0.178 0.000 0.817 374 N CB 1.614 40.041 38.487 -0.100 0.000 1.604 374 N HN -0.059 nan 8.380 nan 0.000 0.473 375 E N 0.261 120.371 120.200 -0.150 0.000 2.187 375 E HA -0.364 3.989 4.350 0.005 0.000 0.199 375 E C 0.897 177.475 176.600 -0.037 0.000 1.004 375 E CA 1.542 57.917 56.400 -0.042 0.000 0.813 375 E CB 0.139 29.877 29.700 0.063 0.000 0.736 375 E HN 0.685 nan 8.360 nan 0.000 0.468 376 E N 1.001 121.165 120.200 -0.060 0.000 2.110 376 E HA -0.204 4.150 4.350 0.005 0.000 0.193 376 E C 1.617 178.186 176.600 -0.051 0.000 0.988 376 E CA 1.779 58.157 56.400 -0.037 0.000 0.804 376 E CB -0.050 29.629 29.700 -0.035 0.000 0.745 376 E HN 0.452 nan 8.360 nan 0.000 0.458 377 E N -1.215 118.918 120.200 -0.111 0.000 2.152 377 E HA -0.158 4.195 4.350 0.005 0.000 0.192 377 E C 1.689 178.272 176.600 -0.029 0.000 0.983 377 E CA 0.723 57.066 56.400 -0.096 0.000 0.818 377 E CB -0.200 29.419 29.700 -0.137 0.000 0.758 377 E HN 0.355 nan 8.360 nan 0.000 0.467 378 Y N 1.455 121.725 120.300 -0.049 0.000 2.274 378 Y HA -0.131 4.422 4.550 0.005 0.000 0.290 378 Y C 2.004 177.804 175.900 -0.167 0.000 1.145 378 Y CA 0.669 58.706 58.100 -0.106 0.000 1.203 378 Y CB -0.274 38.150 38.460 -0.059 0.000 0.984 378 Y HN -0.070 nan 8.280 nan 0.000 0.533 379 K N -0.178 120.253 120.400 0.051 0.000 2.057 379 K HA -0.144 4.179 4.320 0.005 0.000 0.207 379 K C 2.181 178.745 176.600 -0.060 0.000 1.049 379 K CA 1.130 57.410 56.287 -0.012 0.000 0.931 379 K CB -0.095 32.408 32.500 0.006 0.000 0.714 379 K HN 0.246 nan 8.250 nan 0.000 0.440 380 R N 0.597 121.061 120.500 -0.060 0.000 2.081 380 R HA -0.089 4.254 4.340 0.005 0.000 0.235 380 R C 2.355 178.558 176.300 -0.161 0.000 1.131 380 R CA 1.141 57.192 56.100 -0.081 0.000 0.960 380 R CB -0.871 29.389 30.300 -0.068 0.000 0.856 380 R HN 0.048 nan 8.270 nan 0.000 0.436 381 V N 1.685 121.469 119.914 -0.217 0.000 2.295 381 V HA -0.252 3.871 4.120 0.005 0.000 0.246 381 V C 2.667 178.435 176.094 -0.543 0.000 1.049 381 V CA 1.952 64.002 62.300 -0.417 0.000 1.024 381 V CB -0.887 30.575 31.823 -0.602 0.000 0.648 381 V HN 0.373 nan 8.190 nan 0.000 0.447 382 A N -0.393 122.156 122.820 -0.451 0.000 1.908 382 A HA -0.315 4.008 4.320 0.005 0.000 0.218 382 A C 2.307 179.706 177.584 -0.307 0.000 1.181 382 A CA 2.200 53.962 52.037 -0.459 0.000 0.627 382 A CB -0.588 18.339 19.000 -0.121 0.000 0.818 382 A HN 0.658 nan 8.150 nan 0.000 0.445 383 E N -0.978 119.114 120.200 -0.180 0.000 2.058 383 E HA -0.230 4.123 4.350 0.005 0.000 0.194 383 E C 2.007 178.529 176.600 -0.131 0.000 0.997 383 E CA 1.691 58.016 56.400 -0.125 0.000 0.801 383 E CB -0.184 29.487 29.700 -0.047 0.000 0.746 383 E HN 0.487 nan 8.360 nan 0.000 0.450 384 M N 0.517 120.032 119.600 -0.141 0.000 2.077 384 M HA -0.049 4.434 4.480 0.005 0.000 0.261 384 M C 2.526 178.809 176.300 -0.027 0.000 1.070 384 M CA 1.525 56.800 55.300 -0.041 0.000 1.125 384 M CB -1.429 31.049 32.600 -0.204 0.000 1.339 384 M HN 0.227 nan 8.290 nan 0.000 0.409 385 A N 0.095 122.653 122.820 -0.437 0.000 1.883 385 A HA -0.153 4.170 4.320 0.005 0.000 0.217 385 A C 1.802 179.249 177.584 -0.229 0.000 1.186 385 A CA 1.648 53.382 52.037 -0.506 0.000 0.624 385 A CB -0.955 17.456 19.000 -0.982 0.000 0.822 385 A HN 0.414 nan 8.150 nan 0.000 0.444 386 F N -0.494 119.370 119.950 -0.145 0.000 2.789 386 F HA 0.135 4.665 4.527 0.005 0.000 0.300 386 F C 1.491 177.193 175.800 -0.163 0.000 1.132 386 F CA 0.697 58.586 58.000 -0.185 0.000 1.404 386 F CB -0.573 38.250 39.000 -0.295 0.000 1.114 386 F HN 0.238 nan 8.300 nan 0.000 0.584 387 N N -2.316 116.358 118.700 -0.043 0.000 2.184 387 N HA 0.050 4.793 4.740 0.005 0.000 0.206 387 N C 0.130 175.415 175.510 -0.375 0.000 1.151 387 N CA 0.178 53.042 53.050 -0.309 0.000 0.878 387 N CB 0.155 38.109 38.487 -0.888 0.000 1.014 387 N HN 0.099 nan 8.380 nan 0.000 0.512 388 Y N 0.371 120.708 120.300 0.063 0.000 2.696 388 Y HA 0.335 4.888 4.550 0.005 0.000 0.260 388 Y C 0.383 176.299 175.900 0.027 0.000 1.165 388 Y CA -0.567 57.589 58.100 0.095 0.000 1.189 388 Y CB -0.253 38.319 38.460 0.187 0.000 1.180 388 Y HN 0.037 nan 8.280 nan 0.000 0.538 389 N N 0.162 118.944 118.700 0.137 0.000 2.741 389 N HA -0.236 4.507 4.740 0.005 0.000 0.250 389 N C -0.805 174.764 175.510 0.098 0.000 1.115 389 N CA -0.196 52.908 53.050 0.090 0.000 0.724 389 N CB -0.979 37.513 38.487 0.009 0.000 1.090 389 N HN 0.159 nan 8.380 nan 0.000 0.558 390 F N 0.439 120.470 119.950 0.135 0.000 2.529 390 F HA 0.186 4.716 4.527 0.006 0.000 0.365 390 F C 1.632 177.583 175.800 0.251 0.000 1.102 390 F CA 0.703 58.809 58.000 0.176 0.000 1.271 390 F CB 0.805 39.911 39.000 0.177 0.000 1.120 390 F HN 0.140 nan 8.300 nan 0.000 0.579 391 A N 2.662 125.695 122.820 0.354 0.000 2.238 391 A HA 0.532 4.855 4.320 0.005 0.000 0.210 391 A C 0.909 178.656 177.584 0.271 0.000 1.179 391 A CA 0.799 53.008 52.037 0.287 0.000 0.827 391 A CB -0.500 18.609 19.000 0.181 0.000 0.856 391 A HN 0.874 nan 8.150 nan 0.000 0.488 392 G N -1.722 107.302 108.800 0.373 0.000 2.632 392 G HA2 0.461 4.424 3.960 0.005 0.000 0.292 392 G HA3 0.461 4.424 3.960 0.005 0.000 0.292 392 G C -1.728 173.412 174.900 0.400 0.000 1.465 392 G CA -0.485 44.748 45.100 0.222 0.000 0.824 392 G HN 0.407 nan 8.290 nan 0.000 0.509 393 F N 1.258 121.268 119.950 0.101 0.000 2.539 393 F HA 0.726 5.256 4.527 0.005 0.000 0.318 393 F C -0.419 175.555 175.800 0.291 0.000 1.135 393 F CA -0.601 57.514 58.000 0.191 0.000 0.915 393 F CB 2.489 41.584 39.000 0.158 0.000 1.176 393 F HN 0.415 nan 8.300 nan 0.000 0.440 394 T N 7.531 121.736 114.554 -0.583 0.000 2.772 394 T HA 0.432 4.785 4.350 0.005 0.000 0.288 394 T C -0.956 173.298 174.700 -0.742 0.000 0.994 394 T CA -0.389 61.514 62.100 -0.327 0.000 0.951 394 T CB 1.044 69.890 68.868 -0.036 0.000 0.933 394 T HN 0.589 nan 8.240 nan 0.000 0.447 395 L N 5.015 126.031 121.223 -0.346 0.000 2.290 395 L HA 0.547 4.890 4.340 0.005 0.000 0.284 395 L C -1.330 175.507 176.870 -0.055 0.000 1.078 395 L CA -0.419 54.352 54.840 -0.116 0.000 0.815 395 L CB 0.245 42.412 42.059 0.181 0.000 1.162 395 L HN 0.436 nan 8.230 nan 0.000 0.435 396 L N 6.391 127.615 121.223 0.002 0.000 2.296 396 L HA 0.656 4.999 4.340 0.005 0.000 0.286 396 L C -0.015 176.891 176.870 0.060 0.000 1.023 396 L CA 0.054 54.907 54.840 0.021 0.000 0.812 396 L CB 1.333 43.408 42.059 0.026 0.000 1.223 396 L HN 0.665 nan 8.230 nan 0.000 0.421 397 R N 1.071 121.599 120.500 0.046 0.000 2.799 397 R HA 0.218 4.561 4.340 0.005 0.000 0.270 397 R C 0.524 176.841 176.300 0.029 0.000 1.010 397 R CA -0.683 55.438 56.100 0.036 0.000 0.916 397 R CB 1.008 31.344 30.300 0.060 0.000 1.228 397 R HN 0.478 nan 8.270 nan 0.000 0.469 398 Y N 1.810 122.032 120.300 -0.129 0.000 2.044 398 Y HA -0.493 4.060 4.550 0.005 0.000 0.212 398 Y C 1.804 177.560 175.900 -0.240 0.000 1.239 398 Y CA 3.155 61.146 58.100 -0.183 0.000 0.969 398 Y CB -0.196 38.201 38.460 -0.104 0.000 0.768 398 Y HN 0.728 nan 8.280 nan 0.000 0.544 399 Q N 0.174 119.991 119.800 0.029 0.000 2.197 399 Q HA -0.203 4.140 4.340 0.005 0.000 0.207 399 Q C 1.687 177.581 176.000 -0.177 0.000 0.984 399 Q CA 1.843 57.499 55.803 -0.244 0.000 0.869 399 Q CB -0.535 28.225 28.738 0.037 0.000 0.906 399 Q HN 0.603 nan 8.270 nan 0.000 0.426 400 D N -0.278 120.093 120.400 -0.048 0.000 2.158 400 D HA -0.139 4.504 4.640 0.005 0.000 0.197 400 D C 1.781 178.092 176.300 0.019 0.000 0.995 400 D CA 1.913 55.923 54.000 0.016 0.000 0.846 400 D CB -0.056 40.776 40.800 0.053 0.000 0.941 400 D HN 0.415 nan 8.370 nan 0.000 0.456 401 V N -2.893 116.985 119.914 -0.060 0.000 3.523 401 V HA 0.181 4.304 4.120 0.005 0.000 0.255 401 V C 1.977 178.044 176.094 -0.045 0.000 1.226 401 V CA 0.065 62.361 62.300 -0.006 0.000 1.092 401 V CB 0.055 31.865 31.823 -0.021 0.000 0.817 401 V HN -0.109 nan 8.190 nan 0.000 0.458 402 M N 0.697 120.132 119.600 -0.275 0.000 2.254 402 M HA 0.129 4.612 4.480 0.005 0.000 0.265 402 M C 1.354 177.624 176.300 -0.051 0.000 1.066 402 M CA 1.813 56.925 55.300 -0.314 0.000 1.123 402 M CB -0.411 31.667 32.600 -0.869 0.000 1.388 402 M HN 0.499 nan 8.290 nan 0.000 0.425 403 Y N -1.338 118.992 120.300 0.049 0.000 2.658 403 Y HA 0.417 4.970 4.550 0.006 0.000 0.276 403 Y C -0.053 175.887 175.900 0.066 0.000 1.167 403 Y CA -0.969 57.163 58.100 0.054 0.000 1.230 403 Y CB -0.750 37.742 38.460 0.053 0.000 1.144 403 Y HN 0.268 nan 8.280 nan 0.000 0.529 404 N N 0.180 119.006 118.700 0.210 0.000 2.653 404 N HA 0.152 4.895 4.740 0.005 0.000 0.261 404 N C -0.101 175.527 175.510 0.197 0.000 1.216 404 N CA -0.051 53.104 53.050 0.174 0.000 0.784 404 N CB 0.398 38.975 38.487 0.149 0.000 1.327 404 N HN 0.123 nan 8.380 nan 0.000 0.539 405 N N 0.218 119.036 118.700 0.197 0.000 2.149 405 N HA -0.217 4.526 4.740 0.005 0.000 0.188 405 N C 1.778 177.421 175.510 0.222 0.000 1.019 405 N CA 1.677 54.874 53.050 0.245 0.000 0.857 405 N CB 0.112 38.705 38.487 0.176 0.000 0.997 405 N HN 0.541 nan 8.380 nan 0.000 0.426 406 S N 0.680 116.480 115.700 0.168 0.000 2.387 406 S HA -0.039 4.434 4.470 0.005 0.000 0.226 406 S C 1.899 176.608 174.600 0.182 0.000 1.026 406 S CA 0.420 58.711 58.200 0.152 0.000 0.972 406 S CB -0.337 62.931 63.200 0.113 0.000 0.814 406 S HN 0.128 nan 8.310 nan 0.000 0.477 407 L N 0.920 122.262 121.223 0.199 0.000 2.056 407 L HA 0.210 4.553 4.340 0.005 0.000 0.207 407 L C 2.575 179.648 176.870 0.339 0.000 1.078 407 L CA 1.931 56.934 54.840 0.273 0.000 0.749 407 L CB -0.987 41.210 42.059 0.230 0.000 0.901 407 L HN 0.427 nan 8.230 nan 0.000 0.433 408 M N -0.675 119.080 119.600 0.258 0.000 2.117 408 M HA -0.058 4.425 4.480 0.005 0.000 0.262 408 M C 2.055 178.459 176.300 0.174 0.000 1.065 408 M CA 2.062 57.489 55.300 0.212 0.000 1.114 408 M CB -1.209 31.522 32.600 0.219 0.000 1.361 408 M HN 0.186 nan 8.290 nan 0.000 0.408 409 G N -0.251 108.656 108.800 0.178 0.000 2.432 409 G HA2 -0.202 3.762 3.960 0.005 0.000 0.219 409 G HA3 -0.202 3.762 3.960 0.005 0.000 0.219 409 G C 1.627 176.585 174.900 0.096 0.000 1.135 409 G CA 0.913 46.087 45.100 0.122 0.000 0.767 409 G HN 0.538 nan 8.290 nan 0.000 0.550 410 K N -0.671 119.824 120.400 0.159 0.000 2.103 410 K HA 0.066 4.389 4.320 0.005 0.000 0.204 410 K C 2.096 178.703 176.600 0.010 0.000 1.052 410 K CA 0.722 57.100 56.287 0.153 0.000 0.945 410 K CB -0.231 32.452 32.500 0.305 0.000 0.722 410 K HN 0.328 nan 8.250 nan 0.000 0.443 411 F N 2.757 122.579 119.950 -0.212 0.000 2.146 411 F HA -0.158 4.373 4.527 0.006 0.000 0.298 411 F C 2.275 177.856 175.800 -0.364 0.000 1.096 411 F CA 1.456 59.112 58.000 -0.574 0.000 1.275 411 F CB -0.013 38.666 39.000 -0.535 0.000 1.008 411 F HN -0.174 nan 8.300 nan 0.000 0.480 412 K N 0.150 120.516 120.400 -0.057 0.000 2.032 412 K HA -0.283 4.040 4.320 0.005 0.000 0.209 412 K C 1.926 178.388 176.600 -0.230 0.000 1.048 412 K CA 2.190 58.389 56.287 -0.146 0.000 0.927 412 K CB -0.581 31.860 32.500 -0.097 0.000 0.712 412 K HN 0.378 nan 8.250 nan 0.000 0.441 413 D N 0.142 120.438 120.400 -0.173 0.000 2.097 413 D HA -0.125 4.518 4.640 0.005 0.000 0.197 413 D C 1.977 178.151 176.300 -0.211 0.000 0.984 413 D CA 1.236 55.143 54.000 -0.154 0.000 0.826 413 D CB 0.076 40.828 40.800 -0.080 0.000 0.973 413 D HN 0.266 nan 8.370 nan 0.000 0.460 414 L N -0.809 120.255 121.223 -0.266 0.000 2.249 414 L HA 0.131 4.474 4.340 0.005 0.000 0.207 414 L C 1.941 178.610 176.870 -0.335 0.000 1.090 414 L CA 0.433 55.118 54.840 -0.259 0.000 0.802 414 L CB 0.134 42.077 42.059 -0.193 0.000 0.947 414 L HN 0.115 nan 8.230 nan 0.000 0.453 415 L N -1.795 119.016 121.223 -0.687 0.000 2.803 415 L HA 0.271 4.614 4.340 0.005 0.000 0.246 415 L C 1.627 178.136 176.870 -0.603 0.000 1.100 415 L CA 0.092 54.478 54.840 -0.756 0.000 0.919 415 L CB 0.080 41.312 42.059 -1.378 0.000 1.285 415 L HN 0.101 nan 8.230 nan 0.000 0.522 416 G N 1.833 110.199 108.800 -0.724 0.000 3.471 416 G HA2 0.312 4.276 3.960 0.005 0.000 0.254 416 G HA3 0.312 4.276 3.960 0.005 0.000 0.254 416 G C 0.279 175.074 174.900 -0.176 0.000 1.199 416 G CA -0.009 44.885 45.100 -0.343 0.000 1.683 416 G HN 0.048 nan 8.290 nan 0.000 0.625 417 V N -2.338 117.521 119.914 -0.091 0.000 2.644 417 V HA 0.690 4.813 4.120 0.005 0.000 0.295 417 V C 0.064 176.147 176.094 -0.020 0.000 1.053 417 V CA -0.691 61.542 62.300 -0.112 0.000 0.987 417 V CB 1.590 33.255 31.823 -0.263 0.000 1.006 417 V HN -0.004 nan 8.190 nan 0.000 0.472 418 T N 6.540 121.047 114.554 -0.079 0.000 2.743 418 T HA 0.453 4.807 4.350 0.005 0.000 0.292 418 T C -2.537 172.108 174.700 -0.091 0.000 0.972 418 T CA -0.807 61.259 62.100 -0.057 0.000 0.967 418 T CB 1.294 70.121 68.868 -0.069 0.000 0.926 418 T HN 0.799 nan 8.240 nan 0.000 0.459 419 P HA 0.301 nan 4.420 nan 0.000 0.276 419 P C -0.832 176.410 177.300 -0.097 0.000 1.235 419 P CA -0.339 62.701 63.100 -0.100 0.000 0.772 419 P CB 1.177 32.852 31.700 -0.042 0.000 0.871 420 V N 5.365 125.203 119.914 -0.127 0.000 2.638 420 V HA 0.452 4.575 4.120 0.005 0.000 0.306 420 V C -0.392 175.640 176.094 -0.103 0.000 1.052 420 V CA -1.206 61.026 62.300 -0.113 0.000 0.885 420 V CB 2.064 33.802 31.823 -0.142 0.000 0.999 420 V HN 0.429 nan 8.190 nan 0.000 0.424 421 M N 6.400 125.961 119.600 -0.066 0.000 2.200 421 M HA 0.461 4.944 4.480 0.005 0.000 0.355 421 M C -0.434 175.854 176.300 -0.020 0.000 1.283 421 M CA 0.769 56.045 55.300 -0.040 0.000 1.124 421 M CB 0.433 33.019 32.600 -0.023 0.000 1.625 421 M HN 0.706 nan 8.290 nan 0.000 0.463 422 Q N 2.766 122.573 119.800 0.012 0.000 2.421 422 Q HA 0.497 4.841 4.340 0.005 0.000 0.280 422 Q C -1.140 174.933 176.000 0.121 0.000 1.085 422 Q CA -0.577 55.289 55.803 0.105 0.000 0.807 422 Q CB 2.174 31.018 28.738 0.177 0.000 1.405 422 Q HN 0.644 nan 8.270 nan 0.000 0.419 423 T N 2.022 116.672 114.554 0.161 0.000 2.749 423 T HA 0.481 4.834 4.350 0.005 0.000 0.287 423 T C 0.145 174.915 174.700 0.117 0.000 0.970 423 T CA -0.454 61.712 62.100 0.109 0.000 0.980 423 T CB 0.367 69.284 68.868 0.082 0.000 0.924 423 T HN 0.237 nan 8.240 nan 0.000 0.456 424 I N 4.033 124.649 120.570 0.077 0.000 2.359 424 I HA 0.462 4.635 4.170 0.005 0.000 0.294 424 I C -0.113 176.067 176.117 0.106 0.000 0.987 424 I CA -0.904 60.433 61.300 0.062 0.000 1.225 424 I CB 1.378 39.359 38.000 -0.031 0.000 1.366 424 I HN 0.308 nan 8.210 nan 0.000 0.466 425 V N 6.929 126.928 119.914 0.140 0.000 2.577 425 V HA 0.470 4.593 4.120 0.005 0.000 0.303 425 V C -0.225 175.987 176.094 0.197 0.000 1.042 425 V CA -0.695 61.691 62.300 0.145 0.000 0.872 425 V CB 2.514 34.392 31.823 0.092 0.000 0.998 425 V HN 0.422 nan 8.190 nan 0.000 0.423 426 V N 5.270 125.326 119.914 0.237 0.000 2.444 426 V HA 0.516 4.639 4.120 0.005 0.000 0.294 426 V C -0.021 176.239 176.094 0.276 0.000 1.022 426 V CA -0.832 61.634 62.300 0.277 0.000 0.850 426 V CB 1.752 33.771 31.823 0.327 0.000 0.992 426 V HN 0.839 nan 8.190 nan 0.000 0.426 427 K N 2.813 123.354 120.400 0.237 0.000 2.211 427 K HA 0.526 4.849 4.320 0.005 0.000 0.237 427 K C 0.127 176.865 176.600 0.231 0.000 1.002 427 K CA -0.889 55.523 56.287 0.208 0.000 0.885 427 K CB 0.750 33.334 32.500 0.139 0.000 1.136 427 K HN 0.643 nan 8.250 nan 0.000 0.448 428 N N -0.519 118.290 118.700 0.182 0.000 2.735 428 N HA -0.152 4.592 4.740 0.005 0.000 0.248 428 N C -0.877 174.685 175.510 0.086 0.000 1.083 428 N CA 0.474 53.613 53.050 0.148 0.000 0.703 428 N CB -1.634 36.952 38.487 0.165 0.000 1.005 428 N HN 0.200 nan 8.380 nan 0.000 0.550 429 V N 1.854 121.776 119.914 0.013 0.000 2.455 429 V HA 0.183 4.306 4.120 0.005 0.000 0.273 429 V C -1.135 174.705 176.094 -0.423 0.000 1.045 429 V CA -0.939 61.109 62.300 -0.420 0.000 0.976 429 V CB 1.231 32.819 31.823 -0.392 0.000 0.993 429 V HN 0.078 nan 8.190 nan 0.000 0.475 430 P HA 0.103 nan 4.420 nan 0.000 0.226 430 P C 0.245 177.347 177.300 -0.330 0.000 1.783 430 P CA -0.156 62.734 63.100 -0.350 0.000 0.980 430 P CB -0.486 31.046 31.700 -0.279 0.000 1.967 431 T N -1.572 112.819 114.554 -0.272 0.000 2.910 431 T HA 0.373 4.726 4.350 0.005 0.000 0.293 431 T C 0.184 174.808 174.700 -0.127 0.000 1.015 431 T CA -0.307 61.659 62.100 -0.224 0.000 1.094 431 T CB 1.307 70.088 68.868 -0.145 0.000 0.968 431 T HN 0.069 nan 8.240 nan 0.000 0.521 432 T N 1.078 115.565 114.554 -0.112 0.000 2.930 432 T HA 0.483 4.836 4.350 0.005 0.000 0.290 432 T C -0.162 174.500 174.700 -0.063 0.000 1.052 432 T CA -0.943 61.111 62.100 -0.077 0.000 1.017 432 T CB 0.837 69.667 68.868 -0.063 0.000 1.137 432 T HN 0.752 nan 8.240 nan 0.000 0.511 433 I N 2.977 123.516 120.570 -0.052 0.000 2.919 433 I HA 0.297 4.471 4.170 0.005 0.000 0.299 433 I C 1.318 177.418 176.117 -0.030 0.000 1.221 433 I CA 2.005 63.280 61.300 -0.041 0.000 1.424 433 I CB -0.297 37.684 38.000 -0.032 0.000 1.358 433 I HN 0.956 nan 8.210 nan 0.000 0.551 434 G N 4.718 113.507 108.800 -0.019 0.000 2.232 434 G HA2 -0.207 3.756 3.960 0.005 0.000 0.226 434 G HA3 -0.207 3.756 3.960 0.005 0.000 0.226 434 G C 0.123 175.015 174.900 -0.013 0.000 0.996 434 G CA 0.081 45.175 45.100 -0.009 0.000 0.626 434 G HN 0.652 nan 8.290 nan 0.000 0.509 435 D N 1.137 121.513 120.400 -0.039 0.000 2.339 435 D HA 0.580 5.223 4.640 0.005 0.000 0.245 435 D C 0.215 176.444 176.300 -0.119 0.000 1.115 435 D CA 0.747 54.690 54.000 -0.095 0.000 0.917 435 D CB 1.289 41.987 40.800 -0.170 0.000 1.192 435 D HN 0.118 nan 8.370 nan 0.000 0.428 436 T N 0.329 114.752 114.554 -0.217 0.000 2.893 436 T HA 0.402 4.755 4.350 0.005 0.000 0.293 436 T C -0.296 174.023 174.700 -0.635 0.000 1.027 436 T CA -0.648 61.238 62.100 -0.355 0.000 0.988 436 T CB 1.760 70.541 68.868 -0.144 0.000 1.043 436 T HN -0.019 nan 8.240 nan 0.000 0.461 437 V N 3.357 122.608 119.914 -1.105 0.000 2.472 437 V HA 0.593 4.716 4.120 0.005 0.000 0.290 437 V C -1.110 174.541 176.094 -0.738 0.000 1.037 437 V CA -0.602 61.142 62.300 -0.927 0.000 0.908 437 V CB 0.744 31.852 31.823 -1.193 0.000 0.985 437 V HN 0.796 nan 8.190 nan 0.000 0.454 438 Y N 3.726 123.554 120.300 -0.787 0.000 2.634 438 Y HA 0.770 5.323 4.550 0.005 0.000 0.340 438 Y C 0.075 175.690 175.900 -0.475 0.000 1.058 438 Y CA -1.111 56.585 58.100 -0.673 0.000 1.081 438 Y CB 2.003 39.904 38.460 -0.931 0.000 1.295 438 Y HN 0.617 nan 8.280 nan 0.000 0.487 439 I N -1.047 119.551 120.570 0.047 0.000 2.730 439 I HA 0.874 5.047 4.170 0.005 0.000 0.298 439 I C -0.879 175.435 176.117 0.328 0.000 1.089 439 I CA -0.648 60.786 61.300 0.223 0.000 1.041 439 I CB 2.439 40.516 38.000 0.128 0.000 1.235 439 I HN 0.531 nan 8.210 nan 0.000 0.423 440 T N 2.676 117.495 114.554 0.441 0.000 2.916 440 T HA 0.839 5.192 4.350 0.005 0.000 0.305 440 T C -0.500 174.229 174.700 0.047 0.000 1.119 440 T CA -0.212 62.071 62.100 0.304 0.000 1.008 440 T CB 1.782 70.931 68.868 0.469 0.000 1.129 440 T HN 1.167 nan 8.240 nan 0.000 0.480 441 G N 1.195 109.772 108.800 -0.372 0.000 2.921 441 G HA2 0.361 4.324 3.960 0.005 0.000 0.291 441 G HA3 0.361 4.324 3.960 0.005 0.000 0.291 441 G C 0.563 174.619 174.900 -1.407 0.000 1.370 441 G CA -0.234 44.315 45.100 -0.918 0.000 0.847 441 G HN 0.845 nan 8.290 nan 0.000 0.532 442 N N -1.153 116.862 118.700 -1.143 0.000 2.270 442 N HA -0.011 4.733 4.740 0.005 0.000 0.181 442 N C 0.888 176.200 175.510 -0.331 0.000 1.016 442 N CA 0.156 52.775 53.050 -0.719 0.000 0.870 442 N CB 0.241 38.660 38.487 -0.113 0.000 0.979 442 N HN 0.214 nan 8.380 nan 0.000 0.431 443 R N -0.058 120.282 120.500 -0.266 0.000 2.560 443 R HA 0.354 4.698 4.340 0.005 0.000 0.270 443 R C 1.012 177.210 176.300 -0.169 0.000 1.074 443 R CA 0.033 56.025 56.100 -0.181 0.000 1.140 443 R CB 0.715 30.901 30.300 -0.189 0.000 1.073 443 R HN 0.150 nan 8.270 nan 0.000 0.527 444 A N 1.863 124.620 122.820 -0.105 0.000 1.978 444 A HA -0.196 4.127 4.320 0.005 0.000 0.220 444 A C 1.599 179.129 177.584 -0.091 0.000 1.170 444 A CA 1.576 53.582 52.037 -0.053 0.000 0.636 444 A CB -0.325 18.704 19.000 0.049 0.000 0.810 444 A HN 0.812 nan 8.150 nan 0.000 0.448 445 E N -0.470 119.599 120.200 -0.219 0.000 2.333 445 E HA -0.045 4.308 4.350 0.005 0.000 0.198 445 E C 1.052 177.527 176.600 -0.209 0.000 1.007 445 E CA 0.725 56.931 56.400 -0.324 0.000 0.845 445 E CB -0.138 29.244 29.700 -0.530 0.000 0.766 445 E HN 0.643 nan 8.360 nan 0.000 0.507 446 L N -1.331 119.783 121.223 -0.182 0.000 2.910 446 L HA 0.333 4.677 4.340 0.005 0.000 0.252 446 L C 1.005 177.830 176.870 -0.075 0.000 1.195 446 L CA 0.095 54.847 54.840 -0.146 0.000 1.003 446 L CB 0.501 42.435 42.059 -0.208 0.000 1.328 446 L HN 0.276 nan 8.230 nan 0.000 0.540 447 G N -0.614 108.162 108.800 -0.040 0.000 2.159 447 G HA2 -0.323 3.640 3.960 0.005 0.000 0.256 447 G HA3 -0.323 3.640 3.960 0.005 0.000 0.256 447 G C 0.565 175.533 174.900 0.114 0.000 0.977 447 G CA 0.206 45.364 45.100 0.096 0.000 0.652 447 G HN 0.274 nan 8.290 nan 0.000 0.531 448 S N -1.614 114.059 115.700 -0.046 0.000 3.550 448 S HA -0.277 4.196 4.470 0.005 0.000 0.372 448 S C 1.059 175.725 174.600 0.111 0.000 0.966 448 S CA 1.630 59.796 58.200 -0.056 0.000 1.229 448 S CB -2.024 61.213 63.200 0.061 0.000 0.917 448 S HN 1.789 nan 8.310 nan 0.000 0.496 449 W N -1.543 119.834 121.300 0.129 0.000 3.520 449 W HA -0.227 4.436 4.660 0.005 0.000 0.305 449 W C 0.275 176.861 176.519 0.110 0.000 1.150 449 W CA 0.594 58.014 57.345 0.125 0.000 0.656 449 W CB -1.329 28.160 29.460 0.048 0.000 2.198 449 W HN 0.658 nan 8.180 nan 0.000 1.417 450 D N 0.933 121.504 120.400 0.285 0.000 2.277 450 D HA 0.171 4.814 4.640 0.005 0.000 0.249 450 D C 1.290 177.646 176.300 0.094 0.000 1.134 450 D CA 1.113 55.210 54.000 0.162 0.000 0.863 450 D CB 1.313 42.196 40.800 0.138 0.000 1.143 450 D HN 0.083 nan 8.370 nan 0.000 0.458 451 T N 0.819 115.356 114.554 -0.028 0.000 3.054 451 T HA 0.111 4.465 4.350 0.005 0.000 0.255 451 T C 1.192 175.828 174.700 -0.106 0.000 1.035 451 T CA -0.183 61.825 62.100 -0.152 0.000 0.941 451 T CB 0.456 68.982 68.868 -0.569 0.000 1.026 451 T HN 0.166 nan 8.240 nan 0.000 0.533 452 K N 1.726 122.058 120.400 -0.113 0.000 2.078 452 K HA 0.236 4.560 4.320 0.005 0.000 0.203 452 K C 2.176 178.675 176.600 -0.169 0.000 1.043 452 K CA 1.049 57.257 56.287 -0.132 0.000 0.960 452 K CB -0.171 32.257 32.500 -0.120 0.000 0.761 452 K HN 0.478 nan 8.250 nan 0.000 0.448 453 Q N -0.952 118.681 119.800 -0.279 0.000 2.442 453 Q HA 0.109 4.452 4.340 0.005 0.000 0.228 453 Q C 1.049 176.929 176.000 -0.200 0.000 0.902 453 Q CA 0.390 55.985 55.803 -0.348 0.000 0.933 453 Q CB 0.302 28.646 28.738 -0.656 0.000 1.071 453 Q HN 0.231 nan 8.270 nan 0.000 0.562 454 Y N 0.953 121.251 120.300 -0.004 0.000 2.457 454 Y HA 0.237 4.791 4.550 0.006 0.000 0.263 454 Y C -1.895 174.032 175.900 0.044 0.000 1.164 454 Y CA -2.470 55.628 58.100 -0.003 0.000 1.274 454 Y CB -0.984 37.474 38.460 -0.002 0.000 1.097 454 Y HN 0.057 nan 8.280 nan 0.000 0.523 455 P HA 0.015 nan 4.420 nan 0.000 0.269 455 P C -0.054 177.417 177.300 0.284 0.000 1.215 455 P CA 0.428 63.678 63.100 0.252 0.000 0.780 455 P CB 1.531 33.383 31.700 0.253 0.000 0.898 456 I N 1.872 122.593 120.570 0.251 0.000 2.315 456 I HA 0.194 4.368 4.170 0.005 0.000 0.291 456 I C 1.199 177.362 176.117 0.076 0.000 1.006 456 I CA -0.507 60.883 61.300 0.149 0.000 1.265 456 I CB 0.755 38.786 38.000 0.052 0.000 1.387 456 I HN 0.367 nan 8.210 nan 0.000 0.475 457 Q N 5.099 124.843 119.800 -0.093 0.000 2.340 457 Q HA 0.363 4.707 4.340 0.005 0.000 0.249 457 Q C -1.325 174.378 176.000 -0.496 0.000 0.957 457 Q CA -0.416 55.011 55.803 -0.627 0.000 0.882 457 Q CB 1.106 29.412 28.738 -0.719 0.000 1.235 457 Q HN 0.451 nan 8.270 nan 0.000 0.439 458 L N 3.120 124.010 121.223 -0.556 0.000 2.303 458 L HA 0.498 4.841 4.340 0.005 0.000 0.266 458 L C -1.406 175.303 176.870 -0.268 0.000 1.011 458 L CA -0.494 54.216 54.840 -0.217 0.000 0.818 458 L CB 1.612 43.683 42.059 0.019 0.000 1.326 458 L HN 0.607 nan 8.230 nan 0.000 0.435 459 Y N 0.345 120.740 120.300 0.158 0.000 2.409 459 Y HA 0.361 4.914 4.550 0.005 0.000 0.343 459 Y C -0.625 175.136 175.900 -0.232 0.000 0.973 459 Y CA -0.740 57.376 58.100 0.027 0.000 1.064 459 Y CB 1.197 39.619 38.460 -0.063 0.000 1.207 459 Y HN 0.381 nan 8.280 nan 0.000 0.452 460 Y N 3.497 123.321 120.300 -0.793 0.000 2.526 460 Y HA 0.084 4.637 4.550 0.006 0.000 0.330 460 Y C 0.036 175.603 175.900 -0.555 0.000 1.156 460 Y CA -0.248 57.096 58.100 -1.260 0.000 1.419 460 Y CB 0.463 37.992 38.460 -1.551 0.000 1.250 460 Y HN 0.577 nan 8.280 nan 0.000 0.540 461 D N 4.047 123.786 120.400 -1.101 0.000 2.454 461 D HA 0.082 4.725 4.640 0.005 0.000 0.225 461 D C 0.714 176.357 176.300 -1.095 0.000 1.081 461 D CA 0.128 53.659 54.000 -0.781 0.000 0.864 461 D CB 0.981 41.512 40.800 -0.449 0.000 1.040 461 D HN 0.706 nan 8.370 nan 0.000 0.517 462 S N 2.817 118.013 115.700 -0.840 0.000 2.442 462 S HA -0.177 4.296 4.470 0.005 0.000 0.236 462 S C 1.474 176.016 174.600 -0.097 0.000 1.007 462 S CA 0.869 58.807 58.200 -0.436 0.000 0.965 462 S CB -0.508 62.684 63.200 -0.013 0.000 0.773 462 S HN 0.647 nan 8.310 nan 0.000 0.504 463 H N 1.467 120.374 119.070 -0.271 0.000 2.372 463 H HA 0.051 4.610 4.556 0.005 0.000 0.301 463 H C 2.053 177.293 175.328 -0.145 0.000 1.065 463 H CA 1.194 57.144 56.048 -0.163 0.000 1.364 463 H CB 0.048 29.731 29.762 -0.132 0.000 1.406 463 H HN 0.683 nan 8.280 nan 0.000 0.521 464 S N 0.318 115.984 115.700 -0.056 0.000 2.554 464 S HA -0.006 4.467 4.470 0.005 0.000 0.226 464 S C 0.490 175.041 174.600 -0.082 0.000 0.980 464 S CA 0.001 58.166 58.200 -0.058 0.000 0.939 464 S CB -0.102 63.068 63.200 -0.050 0.000 0.832 464 S HN 0.421 nan 8.310 nan 0.000 0.486 465 N N 2.358 120.958 118.700 -0.166 0.000 2.705 465 N HA -0.189 4.555 4.740 0.005 0.000 0.255 465 N C -1.010 174.503 175.510 0.006 0.000 1.008 465 N CA 1.399 54.398 53.050 -0.086 0.000 0.742 465 N CB -1.582 36.952 38.487 0.078 0.000 0.906 465 N HN 0.897 nan 8.380 nan 0.000 0.541 466 D N -2.016 118.292 120.400 -0.154 0.000 2.626 466 D HA 0.636 5.279 4.640 0.005 0.000 0.278 466 D C -1.008 175.259 176.300 -0.054 0.000 1.211 466 D CA -0.696 53.340 54.000 0.061 0.000 0.903 466 D CB -0.017 40.831 40.800 0.080 0.000 1.408 466 D HN 0.134 nan 8.370 nan 0.000 0.454 467 W N -0.116 121.226 121.300 0.071 0.000 2.573 467 W HA 0.684 5.347 4.660 0.005 0.000 0.326 467 W C 0.366 176.910 176.519 0.041 0.000 1.049 467 W CA -0.488 56.896 57.345 0.064 0.000 1.220 467 W CB 1.669 31.163 29.460 0.056 0.000 1.373 467 W HN 0.608 nan 8.180 nan 0.000 0.507 468 R N 1.678 122.307 120.500 0.215 0.000 2.781 468 R HA 0.986 5.330 4.340 0.005 0.000 0.268 468 R C -0.609 175.798 176.300 0.178 0.000 1.047 468 R CA -1.403 54.789 56.100 0.153 0.000 0.925 468 R CB 1.580 31.923 30.300 0.072 0.000 1.246 468 R HN 0.680 nan 8.270 nan 0.000 0.456 469 G N -0.064 108.817 108.800 0.136 0.000 2.473 469 G HA2 0.191 4.154 3.960 0.005 0.000 0.298 469 G HA3 0.191 4.154 3.960 0.005 0.000 0.298 469 G C -1.904 173.047 174.900 0.085 0.000 1.575 469 G CA -1.077 44.119 45.100 0.160 0.000 0.846 469 G HN 0.556 nan 8.290 nan 0.000 0.585 470 N N 0.153 118.887 118.700 0.058 0.000 2.408 470 N HA 0.440 5.183 4.740 0.005 0.000 0.257 470 N C -0.288 175.239 175.510 0.027 0.000 1.064 470 N CA -0.306 52.763 53.050 0.032 0.000 0.952 470 N CB 1.792 40.283 38.487 0.007 0.000 1.093 470 N HN 0.239 nan 8.380 nan 0.000 0.490 471 V N 2.803 122.725 119.914 0.012 0.000 2.581 471 V HA 0.290 4.413 4.120 0.005 0.000 0.303 471 V C 0.316 176.384 176.094 -0.043 0.000 1.041 471 V CA -0.893 61.396 62.300 -0.018 0.000 0.907 471 V CB 2.028 33.820 31.823 -0.052 0.000 0.994 471 V HN 0.261 nan 8.190 nan 0.000 0.442 472 V N 6.040 125.919 119.914 -0.060 0.000 2.488 472 V HA 0.416 4.539 4.120 0.005 0.000 0.277 472 V C -0.001 176.006 176.094 -0.145 0.000 1.046 472 V CA 0.014 62.262 62.300 -0.088 0.000 0.986 472 V CB 0.859 32.638 31.823 -0.073 0.000 0.989 472 V HN 0.594 nan 8.190 nan 0.000 0.475 473 L N 6.307 127.427 121.223 -0.173 0.000 2.327 473 L HA 0.588 4.931 4.340 0.005 0.000 0.258 473 L C -2.559 174.149 176.870 -0.269 0.000 1.024 473 L CA -2.036 52.665 54.840 -0.231 0.000 0.825 473 L CB 3.181 45.112 42.059 -0.213 0.000 1.386 473 L HN 0.378 nan 8.230 nan 0.000 0.417 474 P HA 0.161 nan 4.420 nan 0.000 0.280 474 P C -0.685 176.458 177.300 -0.262 0.000 1.300 474 P CA -0.183 62.727 63.100 -0.317 0.000 0.785 474 P CB 1.190 32.664 31.700 -0.376 0.000 0.874 475 A N 4.039 126.722 122.820 -0.228 0.000 2.531 475 A HA 0.030 4.354 4.320 0.005 0.000 0.236 475 A C 0.883 178.351 177.584 -0.193 0.000 1.062 475 A CA 0.112 52.018 52.037 -0.217 0.000 0.760 475 A CB -0.775 18.124 19.000 -0.169 0.000 0.995 475 A HN 0.685 nan 8.150 nan 0.000 0.501 476 E N -0.698 119.382 120.200 -0.199 0.000 2.586 476 E HA -0.187 4.166 4.350 0.005 0.000 0.259 476 E C -0.355 176.166 176.600 -0.131 0.000 1.107 476 E CA 0.785 57.094 56.400 -0.151 0.000 0.754 476 E CB -0.876 28.756 29.700 -0.113 0.000 1.335 476 E HN 0.601 nan 8.360 nan 0.000 0.411 477 R N 0.451 120.860 120.500 -0.152 0.000 2.740 477 R HA 0.384 4.727 4.340 0.005 0.000 0.282 477 R C -0.089 176.160 176.300 -0.084 0.000 0.969 477 R CA -0.939 55.089 56.100 -0.120 0.000 0.918 477 R CB 0.984 31.192 30.300 -0.154 0.000 1.175 477 R HN -0.016 nan 8.270 nan 0.000 0.464 478 N N 2.592 121.269 118.700 -0.038 0.000 2.514 478 N HA 0.379 5.122 4.740 0.005 0.000 0.277 478 N C 0.181 175.707 175.510 0.027 0.000 1.126 478 N CA -0.041 53.020 53.050 0.019 0.000 0.978 478 N CB 1.159 39.667 38.487 0.034 0.000 1.106 478 N HN 0.489 nan 8.380 nan 0.000 0.461 479 I N -2.451 118.177 120.570 0.097 0.000 2.894 479 I HA 0.578 4.751 4.170 0.005 0.000 0.302 479 I C -0.830 175.403 176.117 0.194 0.000 1.188 479 I CA -0.878 60.485 61.300 0.105 0.000 1.014 479 I CB 2.585 40.643 38.000 0.096 0.000 1.242 479 I HN 0.219 nan 8.210 nan 0.000 0.430 480 E N 3.343 123.638 120.200 0.159 0.000 2.266 480 E HA 0.730 5.083 4.350 0.005 0.000 0.268 480 E C -1.687 175.028 176.600 0.193 0.000 0.879 480 E CA -0.626 55.883 56.400 0.181 0.000 0.762 480 E CB 2.922 32.764 29.700 0.237 0.000 1.199 480 E HN 0.584 nan 8.360 nan 0.000 0.422 481 F N -0.887 119.114 119.950 0.086 0.000 2.741 481 F HA 0.668 5.198 4.527 0.005 0.000 0.313 481 F C -1.626 174.357 175.800 0.305 0.000 1.153 481 F CA -1.072 56.971 58.000 0.072 0.000 0.931 481 F CB 1.389 40.366 39.000 -0.039 0.000 1.335 481 F HN 0.145 nan 8.300 nan 0.000 0.460 482 K N 1.003 121.761 120.400 0.597 0.000 2.546 482 K HA 0.773 5.096 4.320 0.005 0.000 0.264 482 K C -1.328 175.612 176.600 0.567 0.000 0.937 482 K CA -1.021 55.548 56.287 0.470 0.000 0.833 482 K CB 2.697 35.539 32.500 0.570 0.000 1.378 482 K HN 0.997 nan 8.250 nan 0.000 0.432 483 A N 1.925 124.972 122.820 0.379 0.000 2.279 483 A HA 0.856 5.179 4.320 0.005 0.000 0.303 483 A C -0.822 176.963 177.584 0.335 0.000 1.108 483 A CA -0.320 51.920 52.037 0.339 0.000 0.830 483 A CB 0.038 19.246 19.000 0.346 0.000 1.106 483 A HN 0.629 nan 8.150 nan 0.000 0.493 484 F N -1.287 118.703 119.950 0.067 0.000 2.668 484 F HA 0.741 5.271 4.527 0.005 0.000 0.309 484 F C -1.245 174.528 175.800 -0.045 0.000 1.117 484 F CA -1.306 56.629 58.000 -0.108 0.000 0.951 484 F CB 0.963 39.359 39.000 -1.006 0.000 1.323 484 F HN 0.385 nan 8.300 nan 0.000 0.451 485 I N 2.448 123.060 120.570 0.071 0.000 2.359 485 I HA 0.389 4.563 4.170 0.005 0.000 0.294 485 I C -0.458 175.624 176.117 -0.059 0.000 0.987 485 I CA -0.744 60.450 61.300 -0.176 0.000 1.225 485 I CB 1.855 39.706 38.000 -0.248 0.000 1.366 485 I HN 0.605 nan 8.210 nan 0.000 0.466 486 K N 4.753 125.090 120.400 -0.104 0.000 2.274 486 K HA 0.365 4.688 4.320 0.005 0.000 0.262 486 K C -0.062 176.518 176.600 -0.034 0.000 0.961 486 K CA -0.468 55.809 56.287 -0.016 0.000 0.833 486 K CB 1.426 33.926 32.500 -0.001 0.000 1.102 486 K HN 0.771 nan 8.250 nan 0.000 0.436 487 S N 2.327 118.015 115.700 -0.020 0.000 2.589 487 S HA 0.026 4.499 4.470 0.005 0.000 0.265 487 S C 1.085 175.680 174.600 -0.008 0.000 1.342 487 S CA -0.310 57.877 58.200 -0.022 0.000 1.005 487 S CB 1.011 64.204 63.200 -0.012 0.000 0.909 487 S HN 0.777 nan 8.310 nan 0.000 0.555 488 K N 0.201 120.597 120.400 -0.007 0.000 2.281 488 K HA -0.180 4.143 4.320 0.005 0.000 0.203 488 K C 0.800 177.405 176.600 0.008 0.000 1.046 488 K CA 1.829 58.118 56.287 0.004 0.000 0.938 488 K CB -0.732 31.769 32.500 0.001 0.000 0.737 488 K HN 0.812 nan 8.250 nan 0.000 0.458 489 D N -0.800 119.602 120.400 0.003 0.000 2.340 489 D HA 0.096 4.739 4.640 0.005 0.000 0.220 489 D C 1.094 177.395 176.300 0.002 0.000 1.039 489 D CA 0.462 54.465 54.000 0.004 0.000 0.866 489 D CB 0.582 41.384 40.800 0.003 0.000 0.913 489 D HN 0.379 nan 8.370 nan 0.000 0.523 490 G N -0.168 108.631 108.800 -0.000 0.000 2.176 490 G HA2 -0.241 3.723 3.960 0.005 0.000 0.232 490 G HA3 -0.241 3.723 3.960 0.005 0.000 0.232 490 G C 0.407 175.297 174.900 -0.016 0.000 0.986 490 G CA 0.268 45.361 45.100 -0.011 0.000 0.643 490 G HN 0.748 nan 8.290 nan 0.000 0.522 491 T N -1.280 113.270 114.554 -0.006 0.000 2.907 491 T HA 0.642 4.995 4.350 0.005 0.000 0.284 491 T C 0.341 175.047 174.700 0.009 0.000 1.004 491 T CA -0.425 61.674 62.100 -0.002 0.000 1.063 491 T CB 2.579 71.450 68.868 0.005 0.000 0.992 491 T HN 0.746 nan 8.240 nan 0.000 0.483 492 V N 4.332 124.250 119.914 0.008 0.000 2.421 492 V HA 0.093 4.217 4.120 0.005 0.000 0.271 492 V C 1.443 177.558 176.094 0.034 0.000 1.031 492 V CA -0.023 62.284 62.300 0.011 0.000 1.032 492 V CB -0.126 31.646 31.823 -0.084 0.000 1.009 492 V HN 0.896 nan 8.190 nan 0.000 0.477 493 K N 2.926 123.351 120.400 0.041 0.000 2.044 493 K HA 0.078 4.401 4.320 0.005 0.000 0.204 493 K C 0.709 177.380 176.600 0.118 0.000 1.045 493 K CA 1.215 57.536 56.287 0.057 0.000 0.951 493 K CB 0.178 32.691 32.500 0.021 0.000 0.738 493 K HN 0.778 nan 8.250 nan 0.000 0.443 494 S N -1.165 114.632 115.700 0.161 0.000 2.596 494 S HA 0.474 4.947 4.470 0.005 0.000 0.270 494 S C -1.675 173.136 174.600 0.352 0.000 1.155 494 S CA -1.151 57.240 58.200 0.319 0.000 0.827 494 S CB 0.971 64.420 63.200 0.416 0.000 1.130 494 S HN 0.220 nan 8.310 nan 0.000 0.467 495 W N 0.848 122.268 121.300 0.200 0.000 2.736 495 W HA 0.609 5.273 4.660 0.006 0.000 0.355 495 W C 0.323 176.356 176.519 -0.810 0.000 1.102 495 W CA -0.610 56.687 57.345 -0.081 0.000 1.164 495 W CB 1.204 30.596 29.460 -0.113 0.000 1.422 495 W HN 0.891 nan 8.180 nan 0.000 0.572 496 Q N 0.607 119.910 119.800 -0.828 0.000 2.361 496 Q HA 0.025 4.368 4.340 0.005 0.000 0.276 496 Q C 0.954 176.568 176.000 -0.644 0.000 1.022 496 Q CA 0.748 55.779 55.803 -1.286 0.000 0.898 496 Q CB 1.120 29.534 28.738 -0.540 0.000 1.246 496 Q HN 0.640 nan 8.270 nan 0.000 0.410 497 T N 3.506 117.686 114.554 -0.624 0.000 2.595 497 T HA -0.080 4.273 4.350 0.005 0.000 0.264 497 T C 0.661 175.241 174.700 -0.201 0.000 1.058 497 T CA 0.838 62.762 62.100 -0.293 0.000 1.166 497 T CB 0.086 68.845 68.868 -0.181 0.000 0.863 497 T HN 0.451 nan 8.240 nan 0.000 0.415 498 I N 1.495 121.959 120.570 -0.177 0.000 2.437 498 I HA 0.318 4.492 4.170 0.005 0.000 0.298 498 I C 0.285 176.317 176.117 -0.143 0.000 0.984 498 I CA -1.105 60.113 61.300 -0.136 0.000 1.214 498 I CB 1.176 39.117 38.000 -0.099 0.000 1.365 498 I HN 0.293 nan 8.210 nan 0.000 0.469 499 Q N 4.878 124.600 119.800 -0.130 0.000 2.297 499 Q HA 0.071 4.415 4.340 0.005 0.000 0.267 499 Q C -0.583 175.309 176.000 -0.180 0.000 1.006 499 Q CA -0.264 55.469 55.803 -0.117 0.000 0.896 499 Q CB 0.817 29.511 28.738 -0.074 0.000 1.186 499 Q HN 0.400 nan 8.270 nan 0.000 0.392 500 Q N 1.415 120.988 119.800 -0.378 0.000 2.249 500 Q HA 0.488 4.832 4.340 0.005 0.000 0.226 500 Q C -0.659 175.027 176.000 -0.524 0.000 0.983 500 Q CA -0.197 55.262 55.803 -0.574 0.000 0.930 500 Q CB 1.915 29.953 28.738 -1.166 0.000 1.193 500 Q HN 0.850 nan 8.270 nan 0.000 0.508 501 S N -1.109 114.433 115.700 -0.263 0.000 2.588 501 S HA 0.657 5.131 4.470 0.005 0.000 0.269 501 S C -1.875 172.899 174.600 0.290 0.000 1.157 501 S CA -0.911 57.314 58.200 0.042 0.000 0.824 501 S CB 1.509 64.756 63.200 0.077 0.000 1.126 501 S HN 0.571 nan 8.310 nan 0.000 0.464 502 W N 2.253 123.661 121.300 0.179 0.000 2.740 502 W HA 0.481 5.144 4.660 0.005 0.000 0.316 502 W C -1.701 174.879 176.519 0.102 0.000 1.020 502 W CA -1.043 56.417 57.345 0.193 0.000 1.278 502 W CB 1.291 30.869 29.460 0.198 0.000 1.224 502 W HN 0.803 nan 8.180 nan 0.000 0.393 503 N N 6.739 125.655 118.700 0.360 0.000 2.800 503 N HA 0.325 5.068 4.740 0.005 0.000 0.240 503 N C -2.292 173.288 175.510 0.116 0.000 1.096 503 N CA -0.635 52.520 53.050 0.174 0.000 0.877 503 N CB 1.897 40.465 38.487 0.134 0.000 1.138 503 N HN 0.194 nan 8.380 nan 0.000 0.509 504 P HA 0.387 nan 4.420 nan 0.000 0.319 504 P C -0.365 176.772 177.300 -0.271 0.000 1.291 504 P CA -0.532 62.538 63.100 -0.050 0.000 0.817 504 P CB 1.448 33.099 31.700 -0.082 0.000 1.349 505 V N 2.852 122.516 119.914 -0.417 0.000 2.521 505 V HA 0.137 4.261 4.120 0.005 0.000 0.286 505 V C -1.658 174.049 176.094 -0.645 0.000 1.034 505 V CA -0.967 60.805 62.300 -0.880 0.000 1.045 505 V CB 0.096 31.548 31.823 -0.620 0.000 0.974 505 V HN 0.572 nan 8.190 nan 0.000 0.480 506 P HA 0.119 nan 4.420 nan 0.000 0.272 506 P C 0.694 177.826 177.300 -0.279 0.000 1.230 506 P CA -0.240 62.655 63.100 -0.342 0.000 0.788 506 P CB 0.839 32.410 31.700 -0.216 0.000 0.949 507 L N -1.022 120.099 121.223 -0.169 0.000 2.558 507 L HA 0.195 4.538 4.340 0.005 0.000 0.225 507 L C 1.055 177.865 176.870 -0.101 0.000 1.128 507 L CA 0.274 55.033 54.840 -0.135 0.000 0.868 507 L CB -0.797 41.204 42.059 -0.097 0.000 1.006 507 L HN 0.205 nan 8.230 nan 0.000 0.454 508 K N 1.082 121.431 120.400 -0.086 0.000 2.164 508 K HA 0.313 4.636 4.320 0.005 0.000 0.258 508 K C -0.706 175.870 176.600 -0.039 0.000 0.951 508 K CA -0.432 55.827 56.287 -0.047 0.000 0.844 508 K CB 1.246 33.734 32.500 -0.020 0.000 1.099 508 K HN -0.139 nan 8.250 nan 0.000 0.435 509 T N 2.901 117.444 114.554 -0.018 0.000 2.784 509 T HA 0.103 4.456 4.350 0.005 0.000 0.291 509 T C 0.195 174.929 174.700 0.057 0.000 0.942 509 T CA 0.367 62.472 62.100 0.010 0.000 1.161 509 T CB 0.351 69.224 68.868 0.008 0.000 0.885 509 T HN 0.769 nan 8.240 nan 0.000 0.534 510 T N 1.471 116.099 114.554 0.124 0.000 2.544 510 T HA 0.732 5.085 4.350 0.005 0.000 0.231 510 T C -1.098 173.749 174.700 0.245 0.000 0.794 510 T CA -0.218 61.987 62.100 0.176 0.000 1.261 510 T CB 1.074 70.075 68.868 0.223 0.000 1.525 510 T HN 0.676 nan 8.240 nan 0.000 0.477 511 S N -0.107 115.755 115.700 0.269 0.000 2.537 511 S HA 0.562 5.035 4.470 0.005 0.000 0.270 511 S C -1.625 172.996 174.600 0.035 0.000 1.142 511 S CA -0.725 57.593 58.200 0.195 0.000 0.870 511 S CB 1.225 64.481 63.200 0.093 0.000 1.112 511 S HN 0.974 nan 8.310 nan 0.000 0.466 512 H N 0.787 119.703 119.070 -0.257 0.000 2.587 512 H HA 0.631 5.190 4.556 0.005 0.000 0.325 512 H C -0.872 174.340 175.328 -0.194 0.000 1.012 512 H CA -0.137 55.593 56.048 -0.530 0.000 1.213 512 H CB 1.259 30.373 29.762 -1.079 0.000 1.431 512 H HN 0.720 nan 8.280 nan 0.000 0.492 513 T N 3.978 118.387 114.554 -0.241 0.000 2.823 513 T HA 0.474 4.827 4.350 0.005 0.000 0.279 513 T C -0.770 173.889 174.700 -0.069 0.000 0.998 513 T CA -0.704 61.364 62.100 -0.053 0.000 0.994 513 T CB 1.134 69.969 68.868 -0.055 0.000 0.960 513 T HN 0.708 nan 8.240 nan 0.000 0.448 514 S N 1.250 117.005 115.700 0.092 0.000 2.638 514 S HA 0.791 5.264 4.470 0.005 0.000 0.274 514 S C -0.766 173.907 174.600 0.122 0.000 1.157 514 S CA -0.914 57.337 58.200 0.086 0.000 0.826 514 S CB 1.944 65.240 63.200 0.159 0.000 1.139 514 S HN 0.551 nan 8.310 nan 0.000 0.474 515 S N 0.700 116.462 115.700 0.103 0.000 2.549 515 S HA 0.504 4.977 4.470 0.005 0.000 0.297 515 S C -0.336 174.378 174.600 0.190 0.000 1.115 515 S CA -0.766 57.525 58.200 0.152 0.000 1.059 515 S CB 0.543 63.811 63.200 0.113 0.000 1.046 515 S HN 0.706 nan 8.310 nan 0.000 0.506 516 W N 0.000 121.341 121.300 0.068 0.000 2.388 516 W HA 0.000 4.664 4.660 0.006 0.000 0.303 516 W CA 0.000 57.385 57.345 0.066 0.000 1.226 516 W CB 0.000 29.497 29.460 0.061 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535