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 1h6a_1_B DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.584 177.584 -0.001 0.000 1.274 53 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 54 T N -0.458 114.095 114.554 -0.001 0.000 2.893 54 T HA 0.674 5.082 4.350 0.097 0.000 0.293 54 T C -0.161 174.538 174.700 -0.002 0.000 1.027 54 T CA -0.750 61.349 62.100 -0.001 0.000 0.988 54 T CB 1.376 70.243 68.868 -0.001 0.000 1.043 54 T HN 1.124 nan 8.240 nan 0.000 0.461 55 L N 3.031 124.252 121.223 -0.003 0.000 2.516 55 L HA 0.329 4.727 4.340 0.097 0.000 0.288 55 L C -2.074 174.793 176.870 -0.004 0.000 1.246 55 L CA -0.702 54.136 54.840 -0.005 0.000 0.844 55 L CB -0.419 41.637 42.059 -0.006 0.000 1.106 55 L HN 0.576 nan 8.230 nan 0.000 0.509 56 P HA 0.146 nan 4.420 nan 0.000 0.271 56 P C -0.063 177.234 177.300 -0.005 0.000 1.218 56 P CA 0.202 63.300 63.100 -0.004 0.000 0.780 56 P CB 0.773 32.470 31.700 -0.005 0.000 0.901 57 A N 3.325 126.143 122.820 -0.003 0.000 1.873 57 A HA -0.180 4.198 4.320 0.097 0.000 0.218 57 A C 2.315 179.896 177.584 -0.005 0.000 1.193 57 A CA 2.405 54.441 52.037 -0.003 0.000 0.629 57 A CB -1.891 17.109 19.000 0.000 0.000 0.826 57 A HN 0.656 nan 8.150 nan 0.000 0.447 58 G N -0.724 108.072 108.800 -0.006 0.000 2.476 58 G HA2 -0.058 3.960 3.960 0.097 0.000 0.218 58 G HA3 -0.058 3.960 3.960 0.097 0.000 0.218 58 G C 1.767 176.657 174.900 -0.017 0.000 1.164 58 G CA 1.927 47.020 45.100 -0.012 0.000 0.768 58 G HN 0.888 nan 8.290 nan 0.000 0.560 59 A N 1.480 124.289 122.820 -0.018 0.000 1.834 59 A HA -0.087 4.291 4.320 0.097 0.000 0.216 59 A C 2.777 180.351 177.584 -0.016 0.000 1.203 59 A CA 3.198 55.224 52.037 -0.020 0.000 0.621 59 A CB -1.220 17.769 19.000 -0.018 0.000 0.841 59 A HN 0.963 nan 8.150 nan 0.000 0.446 60 S N -0.358 115.335 115.700 -0.012 0.000 2.441 60 S HA -0.241 4.288 4.470 0.097 0.000 0.242 60 S C 1.271 175.865 174.600 -0.009 0.000 1.018 60 S CA 1.614 59.808 58.200 -0.009 0.000 0.988 60 S CB -0.569 62.627 63.200 -0.007 0.000 0.778 60 S HN 0.665 nan 8.310 nan 0.000 0.498 61 Q N 0.923 120.717 119.800 -0.009 0.000 2.297 61 Q HA 0.363 4.761 4.340 0.097 0.000 0.265 61 Q C -1.115 174.879 176.000 -0.010 0.000 0.904 61 Q CA -0.254 55.544 55.803 -0.008 0.000 0.969 61 Q CB 0.524 29.258 28.738 -0.006 0.000 1.115 61 Q HN 0.370 nan 8.270 nan 0.000 0.433 62 V N 1.733 121.640 119.914 -0.012 0.000 2.409 62 V HA 0.294 4.472 4.120 0.097 0.000 0.291 62 V C -2.176 173.912 176.094 -0.011 0.000 1.020 62 V CA -2.157 60.135 62.300 -0.014 0.000 0.848 62 V CB 1.447 33.259 31.823 -0.019 0.000 0.990 62 V HN 0.194 nan 8.190 nan 0.000 0.430 63 P HA 0.083 nan 4.420 nan 0.000 0.260 63 P C 1.037 178.332 177.300 -0.008 0.000 1.207 63 P CA 0.077 63.172 63.100 -0.008 0.000 0.780 63 P CB 0.283 31.979 31.700 -0.006 0.000 0.789 64 T N -0.566 113.983 114.554 -0.008 0.000 3.320 64 T HA 0.010 4.418 4.350 0.097 0.000 0.262 64 T C 0.632 175.328 174.700 -0.007 0.000 1.187 64 T CA 0.251 62.346 62.100 -0.008 0.000 1.038 64 T CB -1.029 67.835 68.868 -0.007 0.000 0.939 64 T HN 0.504 nan 8.240 nan 0.000 0.550 65 T N -2.127 112.423 114.554 -0.006 0.000 2.901 65 T HA 0.592 5.000 4.350 0.097 0.000 0.293 65 T C -3.354 171.343 174.700 -0.005 0.000 1.084 65 T CA -2.319 59.778 62.100 -0.005 0.000 1.008 65 T CB 1.229 70.094 68.868 -0.004 0.000 1.170 65 T HN -0.217 nan 8.240 nan 0.000 0.509 66 P HA 0.405 nan 4.420 nan 0.000 0.256 66 P C -0.990 176.307 177.300 -0.004 0.000 1.173 66 P CA 0.285 63.382 63.100 -0.004 0.000 0.768 66 P CB -0.156 31.542 31.700 -0.003 0.000 0.758 67 A N 3.475 126.292 122.820 -0.005 0.000 2.556 67 A HA 0.745 5.123 4.320 0.097 0.000 0.294 67 A C 0.062 177.644 177.584 -0.004 0.000 1.091 67 A CA -0.453 51.581 52.037 -0.004 0.000 0.704 67 A CB 1.428 20.425 19.000 -0.005 0.000 1.300 67 A HN 0.487 nan 8.150 nan 0.000 0.406 68 G N 0.863 109.662 108.800 -0.002 0.000 2.432 68 G HA2 0.528 4.546 3.960 0.097 0.000 0.257 68 G HA3 0.528 4.546 3.960 0.097 0.000 0.257 68 G C -0.227 174.672 174.900 -0.002 0.000 1.238 68 G CA -0.365 44.735 45.100 -0.000 0.000 0.838 68 G HN 0.600 nan 8.290 nan 0.000 0.547 69 R N 1.066 121.565 120.500 -0.002 0.000 2.892 69 R HA 0.524 4.922 4.340 0.097 0.000 0.265 69 R C -1.798 174.503 176.300 0.001 0.000 1.025 69 R CA -1.347 54.750 56.100 -0.005 0.000 0.982 69 R CB 1.042 31.334 30.300 -0.013 0.000 1.185 69 R HN 0.580 nan 8.270 nan 0.000 0.484 70 P HA 0.279 nan 4.420 nan 0.000 0.279 70 P C -0.307 177.006 177.300 0.022 0.000 1.282 70 P CA -0.576 62.533 63.100 0.015 0.000 0.788 70 P CB 0.536 32.248 31.700 0.020 0.000 1.139 71 M N 1.745 121.369 119.600 0.039 0.000 2.303 71 M HA 0.130 4.668 4.480 0.097 0.000 0.350 71 M C -1.612 174.731 176.300 0.073 0.000 1.518 71 M CA -1.140 54.191 55.300 0.051 0.000 1.070 71 M CB -0.585 32.050 32.600 0.058 0.000 1.910 71 M HN 0.320 nan 8.290 nan 0.000 0.458 72 P HA 0.101 nan 4.420 nan 0.000 0.272 72 P C -0.801 176.611 177.300 0.188 0.000 1.230 72 P CA -0.302 62.839 63.100 0.069 0.000 0.788 72 P CB 0.394 32.113 31.700 0.033 0.000 0.949 73 Y N 0.064 120.369 120.300 0.008 0.000 2.702 73 Y HA 0.169 4.776 4.550 0.095 0.000 0.336 73 Y C 1.172 177.080 175.900 0.014 0.000 1.235 73 Y CA -0.879 57.227 58.100 0.010 0.000 1.492 73 Y CB -0.390 38.074 38.460 0.007 0.000 1.308 73 Y HN 0.382 nan 8.280 nan 0.000 0.589 74 A N 5.586 128.485 122.820 0.131 0.000 2.260 74 A HA 0.476 4.854 4.320 0.097 0.000 0.312 74 A C 0.608 178.231 177.584 0.065 0.000 1.321 74 A CA -0.605 51.479 52.037 0.079 0.000 0.928 74 A CB -0.804 18.223 19.000 0.045 0.000 1.158 74 A HN 0.811 nan 8.150 nan 0.000 0.542 75 I N 0.518 121.135 120.570 0.079 0.000 3.889 75 I HA 0.469 4.697 4.170 0.097 0.000 0.332 75 I C 0.298 176.455 176.117 0.067 0.000 1.493 75 I CA -0.308 61.037 61.300 0.075 0.000 1.158 75 I CB -0.204 37.852 38.000 0.093 0.000 1.117 75 I HN 0.553 nan 8.210 nan 0.000 0.411 76 R N 1.754 122.287 120.500 0.055 0.000 2.753 76 R HA 0.372 4.770 4.340 0.097 0.000 0.272 76 R C -3.325 172.998 176.300 0.038 0.000 1.034 76 R CA -0.943 55.186 56.100 0.049 0.000 0.869 76 R CB 0.594 30.928 30.300 0.058 0.000 1.264 76 R HN -0.155 nan 8.270 nan 0.000 0.481 77 P HA 0.060 nan 4.420 nan 0.000 0.260 77 P C -0.406 176.904 177.300 0.017 0.000 1.185 77 P CA 0.328 63.438 63.100 0.017 0.000 0.763 77 P CB 0.240 31.947 31.700 0.011 0.000 0.776 78 M N 5.958 125.566 119.600 0.014 0.000 2.318 78 M HA 0.322 4.860 4.480 0.097 0.000 0.347 78 M C -2.107 174.195 176.300 0.003 0.000 1.175 78 M CA -2.848 52.463 55.300 0.018 0.000 1.075 78 M CB 0.972 33.588 32.600 0.027 0.000 1.614 78 M HN 0.146 nan 8.290 nan 0.000 0.456 79 P HA 0.160 nan 4.420 nan 0.000 0.271 79 P C -0.693 176.615 177.300 0.012 0.000 1.216 79 P CA 0.254 63.355 63.100 0.003 0.000 0.771 79 P CB 1.325 33.040 31.700 0.025 0.000 0.864 80 E N 1.503 121.703 120.200 0.000 0.000 3.892 80 E HA 0.092 4.500 4.350 0.097 0.000 0.327 80 E C 0.381 177.038 176.600 0.095 0.000 0.690 80 E CA -0.574 55.861 56.400 0.058 0.000 1.780 80 E CB -0.089 29.671 29.700 0.101 0.000 2.148 80 E HN 0.609 nan 8.360 nan 0.000 0.465 81 D N 0.217 120.724 120.400 0.179 0.000 2.440 81 D HA 0.148 4.846 4.640 0.097 0.000 0.269 81 D C 0.139 176.547 176.300 0.180 0.000 1.249 81 D CA -0.232 53.870 54.000 0.170 0.000 1.055 81 D CB 1.039 41.944 40.800 0.174 0.000 1.104 81 D HN 0.075 nan 8.370 nan 0.000 0.561 82 R N -1.070 119.527 120.500 0.162 0.000 2.470 82 R HA 0.077 4.475 4.340 0.097 0.000 0.354 82 R C 0.584 176.973 176.300 0.150 0.000 1.058 82 R CA -0.283 55.917 56.100 0.166 0.000 1.183 82 R CB -0.128 30.246 30.300 0.123 0.000 1.398 82 R HN 0.489 nan 8.270 nan 0.000 0.679 83 R N -0.642 119.954 120.500 0.159 0.000 2.323 83 R HA 0.128 4.526 4.340 0.097 0.000 0.198 83 R C -0.476 175.915 176.300 0.151 0.000 0.988 83 R CA 0.354 56.523 56.100 0.115 0.000 1.041 83 R CB 0.111 30.462 30.300 0.086 0.000 0.926 83 R HN 0.042 nan 8.270 nan 0.000 0.476 84 F N 1.047 121.009 119.950 0.020 0.000 2.449 84 F HA 0.566 5.146 4.527 0.089 0.000 0.342 84 F C -0.048 175.727 175.800 -0.042 0.000 1.127 84 F CA -0.858 57.111 58.000 -0.052 0.000 0.975 84 F CB 1.872 40.838 39.000 -0.058 0.000 1.146 84 F HN 0.038 nan 8.300 nan 0.000 0.444 85 G N 4.676 113.214 108.800 -0.438 0.000 2.343 85 G HA2 0.425 4.443 3.960 0.097 0.000 0.319 85 G HA3 0.425 4.443 3.960 0.097 0.000 0.319 85 G C -2.044 172.617 174.900 -0.398 0.000 1.126 85 G CA -0.272 44.665 45.100 -0.271 0.000 0.889 85 G HN 0.526 nan 8.290 nan 0.000 0.457 86 Y N 0.556 120.805 120.300 -0.086 0.000 2.409 86 Y HA 0.559 5.164 4.550 0.092 0.000 0.339 86 Y C 0.475 176.345 175.900 -0.051 0.000 1.033 86 Y CA -0.568 57.538 58.100 0.010 0.000 1.094 86 Y CB 2.565 41.145 38.460 0.201 0.000 1.210 86 Y HN 0.687 nan 8.280 nan 0.000 0.456 87 A N 5.023 127.968 122.820 0.208 0.000 2.322 87 A HA 0.557 4.935 4.320 0.097 0.000 0.327 87 A C -1.125 176.567 177.584 0.180 0.000 1.394 87 A CA -0.553 51.552 52.037 0.114 0.000 0.921 87 A CB -0.436 18.600 19.000 0.060 0.000 1.153 87 A HN 0.514 nan 8.150 nan 0.000 0.523 88 I N 3.874 124.501 120.570 0.094 0.000 2.312 88 I HA 0.194 4.422 4.170 0.097 0.000 0.291 88 I C 0.084 176.184 176.117 -0.028 0.000 1.031 88 I CA -0.321 61.003 61.300 0.041 0.000 1.293 88 I CB 0.641 38.618 38.000 -0.039 0.000 1.403 88 I HN 0.260 nan 8.210 nan 0.000 0.484 89 V N 4.708 124.584 119.914 -0.064 0.000 2.509 89 V HA 0.726 4.904 4.120 0.097 0.000 0.284 89 V C 0.736 176.735 176.094 -0.158 0.000 1.047 89 V CA -0.565 61.657 62.300 -0.130 0.000 0.952 89 V CB 0.925 32.617 31.823 -0.217 0.000 0.988 89 V HN 1.060 nan 8.190 nan 0.000 0.469 90 G N 4.486 113.220 108.800 -0.110 0.000 3.273 90 G HA2 -0.172 3.846 3.960 0.097 0.000 0.325 90 G HA3 -0.172 3.846 3.960 0.097 0.000 0.325 90 G C -0.532 174.318 174.900 -0.083 0.000 0.960 90 G CA -0.644 44.409 45.100 -0.078 0.000 0.808 90 G HN 0.764 nan 8.290 nan 0.000 0.387 91 L N 2.940 124.134 121.223 -0.049 0.000 2.480 91 L HA 0.433 4.831 4.340 0.097 0.000 0.243 91 L C 1.510 178.375 176.870 -0.008 0.000 1.315 91 L CA 0.205 55.021 54.840 -0.040 0.000 1.231 91 L CB -0.409 41.635 42.059 -0.025 0.000 1.444 91 L HN 0.652 nan 8.230 nan 0.000 0.409 92 G N -0.004 108.793 108.800 -0.005 0.000 2.606 92 G HA2 0.186 4.204 3.960 0.097 0.000 0.262 92 G HA3 0.186 4.204 3.960 0.097 0.000 0.262 92 G C 0.660 175.601 174.900 0.067 0.000 1.394 92 G CA -0.419 44.709 45.100 0.047 0.000 1.044 92 G HN 0.315 nan 8.290 nan 0.000 0.553 93 K N -1.608 118.864 120.400 0.120 0.000 1.987 93 K HA -0.214 4.164 4.320 0.097 0.000 0.216 93 K C 2.132 178.820 176.600 0.147 0.000 1.051 93 K CA 1.757 58.124 56.287 0.133 0.000 0.942 93 K CB -0.461 32.139 32.500 0.166 0.000 0.722 93 K HN 0.418 nan 8.250 nan 0.000 0.444 94 Y N 0.785 121.102 120.300 0.028 0.000 2.181 94 Y HA -0.180 4.434 4.550 0.107 0.000 0.288 94 Y C 1.984 177.816 175.900 -0.114 0.000 1.146 94 Y CA 1.227 59.310 58.100 -0.027 0.000 1.164 94 Y CB -0.664 37.815 38.460 0.033 0.000 0.982 94 Y HN 0.216 nan 8.280 nan 0.000 0.515 95 A N -0.245 122.508 122.820 -0.112 0.000 1.902 95 A HA -0.129 4.249 4.320 0.097 0.000 0.217 95 A C 2.214 179.677 177.584 -0.202 0.000 1.181 95 A CA 1.870 53.762 52.037 -0.242 0.000 0.623 95 A CB -0.939 17.957 19.000 -0.174 0.000 0.818 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 L N -0.937 120.229 121.223 -0.095 0.000 2.529 96 L HA 0.074 4.472 4.340 0.097 0.000 0.223 96 L C 1.756 178.612 176.870 -0.023 0.000 1.113 96 L CA 0.237 55.060 54.840 -0.029 0.000 0.861 96 L CB -0.221 41.856 42.059 0.031 0.000 1.012 96 L HN 0.383 nan 8.230 nan 0.000 0.461 97 N N -0.832 117.821 118.700 -0.078 0.000 2.454 97 N HA -0.007 4.791 4.740 0.097 0.000 0.177 97 N C 1.385 176.753 175.510 -0.237 0.000 1.049 97 N CA 0.693 53.696 53.050 -0.078 0.000 0.887 97 N CB 0.588 39.074 38.487 -0.002 0.000 1.095 97 N HN 0.315 nan 8.380 nan 0.000 0.446 98 Q N -0.460 119.055 119.800 -0.475 0.000 2.384 98 Q HA 0.259 4.657 4.340 0.097 0.000 0.264 98 Q C 1.790 177.161 176.000 -1.048 0.000 0.825 98 Q CA -0.004 55.237 55.803 -0.937 0.000 0.984 98 Q CB 0.912 28.866 28.738 -1.306 0.000 1.183 98 Q HN 0.174 nan 8.270 nan 0.000 0.537 99 I N 1.080 121.169 120.570 -0.802 0.000 2.260 99 I HA -0.092 4.136 4.170 0.097 0.000 0.237 99 I C 2.490 178.455 176.117 -0.252 0.000 1.075 99 I CA 0.865 61.836 61.300 -0.548 0.000 1.376 99 I CB -1.086 36.623 38.000 -0.485 0.000 1.107 99 I HN 0.093 nan 8.210 nan 0.000 0.420 100 L N 1.663 122.768 121.223 -0.197 0.000 1.990 100 L HA -0.158 4.240 4.340 0.097 0.000 0.213 100 L C -0.278 176.574 176.870 -0.030 0.000 1.072 100 L CA 1.791 56.501 54.840 -0.217 0.000 0.755 100 L CB -2.361 39.251 42.059 -0.745 0.000 0.889 100 L HN 0.206 nan 8.230 nan 0.000 0.432 101 P HA -0.119 nan 4.420 nan 0.000 0.231 101 P C 1.186 178.531 177.300 0.074 0.000 1.158 101 P CA 1.610 64.821 63.100 0.186 0.000 0.763 101 P CB -0.111 31.646 31.700 0.095 0.000 0.805 102 G N -1.924 106.850 108.800 -0.043 0.000 3.088 102 G HA2 -0.042 3.976 3.960 0.097 0.000 0.217 102 G HA3 -0.042 3.976 3.960 0.097 0.000 0.217 102 G C 0.978 175.836 174.900 -0.069 0.000 1.159 102 G CA -0.214 44.849 45.100 -0.062 0.000 0.760 102 G HN 0.082 nan 8.290 nan 0.000 0.550 103 F N 1.878 121.820 119.950 -0.013 0.000 2.206 103 F HA 0.121 4.686 4.527 0.064 0.000 0.298 103 F C 2.879 178.708 175.800 0.048 0.000 1.090 103 F CA 0.921 58.926 58.000 0.008 0.000 1.323 103 F CB -0.048 38.941 39.000 -0.017 0.000 1.028 103 F HN 0.210 nan 8.300 nan 0.000 0.492 104 A N 0.029 123.001 122.820 0.253 0.000 1.958 104 A HA -0.192 4.186 4.320 0.097 0.000 0.221 104 A C 2.402 180.054 177.584 0.114 0.000 1.178 104 A CA 1.914 54.056 52.037 0.175 0.000 0.642 104 A CB -1.596 17.495 19.000 0.151 0.000 0.816 104 A HN 0.397 nan 8.150 nan 0.000 0.453 105 G N -1.914 106.938 108.800 0.086 0.000 2.920 105 G HA2 0.216 4.234 3.960 0.097 0.000 0.208 105 G HA3 0.216 4.234 3.960 0.097 0.000 0.208 105 G C 0.508 175.419 174.900 0.018 0.000 1.159 105 G CA 0.401 45.532 45.100 0.052 0.000 0.784 105 G HN 0.480 nan 8.290 nan 0.000 0.535 106 C N -0.302 119.013 119.300 0.026 0.000 2.639 106 C HA 0.265 4.783 4.460 0.097 0.000 0.360 106 C C 1.667 176.619 174.990 -0.062 0.000 1.351 106 C CA -0.036 58.971 59.018 -0.017 0.000 2.408 106 C CB 1.159 28.931 27.740 0.052 0.000 2.517 106 C HN 0.570 nan 8.230 nan 0.000 0.696 107 Q N -0.752 118.919 119.800 -0.216 0.000 2.316 107 Q HA 0.128 4.526 4.340 0.097 0.000 0.235 107 Q C 0.224 175.897 176.000 -0.546 0.000 0.863 107 Q CA 0.669 56.210 55.803 -0.436 0.000 0.939 107 Q CB 0.451 28.774 28.738 -0.691 0.000 1.108 107 Q HN 0.776 nan 8.270 nan 0.000 0.522 108 H N -1.487 117.632 119.070 0.082 0.000 3.394 108 H HA 0.368 4.985 4.556 0.103 0.000 0.256 108 H C -0.392 175.056 175.328 0.200 0.000 1.180 108 H CA -0.146 55.962 56.048 0.101 0.000 1.064 108 H CB 0.979 30.761 29.762 0.034 0.000 1.854 108 H HN -0.102 nan 8.280 nan 0.000 0.731 109 S N 1.609 117.507 115.700 0.330 0.000 2.566 109 S HA 0.748 5.276 4.470 0.097 0.000 0.298 109 S C 0.178 175.088 174.600 0.517 0.000 1.083 109 S CA -0.934 57.589 58.200 0.538 0.000 0.978 109 S CB 2.665 66.260 63.200 0.659 0.000 1.073 109 S HN 0.512 nan 8.310 nan 0.000 0.491 110 R N 0.324 121.091 120.500 0.445 0.000 2.707 110 R HA 0.595 4.993 4.340 0.097 0.000 0.272 110 R C -1.729 174.455 176.300 -0.193 0.000 1.011 110 R CA -0.899 55.276 56.100 0.124 0.000 0.893 110 R CB 0.675 31.026 30.300 0.085 0.000 1.233 110 R HN 0.548 nan 8.270 nan 0.000 0.464 111 I N 2.550 122.851 120.570 -0.447 0.000 2.269 111 I HA 0.116 4.344 4.170 0.097 0.000 0.293 111 I C 0.714 176.710 176.117 -0.202 0.000 1.106 111 I CA -0.217 60.775 61.300 -0.513 0.000 1.248 111 I CB 1.273 38.920 38.000 -0.588 0.000 1.444 111 I HN 0.837 nan 8.210 nan 0.000 0.497 112 E N 5.089 125.213 120.200 -0.127 0.000 2.086 112 E HA 0.177 4.585 4.350 0.097 0.000 0.190 112 E C 0.327 176.901 176.600 -0.042 0.000 0.975 112 E CA 0.634 56.990 56.400 -0.073 0.000 0.813 112 E CB 0.441 30.093 29.700 -0.079 0.000 0.768 112 E HN 0.728 nan 8.360 nan 0.000 0.457 113 A N -0.374 122.421 122.820 -0.042 0.000 2.572 113 A HA 0.605 4.984 4.320 0.097 0.000 0.295 113 A C -1.402 176.183 177.584 0.001 0.000 1.072 113 A CA -0.789 51.252 52.037 0.007 0.000 0.691 113 A CB 0.949 19.972 19.000 0.039 0.000 1.291 113 A HN 0.120 nan 8.150 nan 0.000 0.404 114 L N 0.521 121.766 121.223 0.036 0.000 2.334 114 L HA 0.780 5.178 4.340 0.097 0.000 0.270 114 L C -0.837 176.069 176.870 0.059 0.000 1.018 114 L CA -1.130 53.720 54.840 0.016 0.000 0.811 114 L CB 1.931 43.989 42.059 -0.002 0.000 1.271 114 L HN 0.409 nan 8.230 nan 0.000 0.443 115 V N 0.806 120.723 119.914 0.005 0.000 2.439 115 V HA 0.313 4.491 4.120 0.097 0.000 0.277 115 V C -0.392 175.583 176.094 -0.198 0.000 1.008 115 V CA -0.257 62.032 62.300 -0.018 0.000 0.846 115 V CB 1.224 33.072 31.823 0.042 0.000 1.031 115 V HN 0.791 nan 8.190 nan 0.000 0.441 116 S N 2.738 118.296 115.700 -0.236 0.000 2.599 116 S HA 0.747 5.275 4.470 0.097 0.000 0.294 116 S C 1.120 175.462 174.600 -0.430 0.000 1.094 116 S CA 0.300 58.317 58.200 -0.304 0.000 0.931 116 S CB 2.130 65.258 63.200 -0.119 0.000 1.093 116 S HN 0.783 nan 8.310 nan 0.000 0.488 117 G N 2.123 110.720 108.800 -0.338 0.000 2.492 117 G HA2 0.048 4.066 3.960 0.097 0.000 0.214 117 G HA3 0.048 4.066 3.960 0.097 0.000 0.214 117 G C 0.539 175.437 174.900 -0.004 0.000 1.147 117 G CA -0.109 44.931 45.100 -0.100 0.000 0.809 117 G HN 0.645 nan 8.290 nan 0.000 0.533 118 N N 0.846 119.546 118.700 0.000 0.000 2.444 118 N HA 0.397 5.195 4.740 0.097 0.000 0.271 118 N C 1.116 176.620 175.510 -0.010 0.000 1.069 118 N CA 0.327 53.383 53.050 0.010 0.000 0.965 118 N CB 1.736 40.234 38.487 0.020 0.000 1.092 118 N HN 0.021 nan 8.380 nan 0.000 0.476 119 A N 4.081 126.899 122.820 -0.004 0.000 1.850 119 A HA -0.063 4.315 4.320 0.097 0.000 0.212 119 A C 1.825 179.407 177.584 -0.003 0.000 1.208 119 A CA 0.991 53.023 52.037 -0.008 0.000 0.609 119 A CB -0.693 18.303 19.000 -0.007 0.000 0.860 119 A HN 0.867 nan 8.150 nan 0.000 0.448 120 E N 0.262 120.463 120.200 0.002 0.000 2.065 120 E HA -0.319 4.089 4.350 0.097 0.000 0.201 120 E C 2.064 178.668 176.600 0.006 0.000 1.016 120 E CA 1.992 58.394 56.400 0.004 0.000 0.818 120 E CB -0.187 29.516 29.700 0.006 0.000 0.749 120 E HN 0.579 nan 8.360 nan 0.000 0.453 121 K N 0.094 120.499 120.400 0.008 0.000 1.973 121 K HA -0.184 4.194 4.320 0.097 0.000 0.212 121 K C 2.199 178.807 176.600 0.012 0.000 1.047 121 K CA 1.426 57.720 56.287 0.012 0.000 0.937 121 K CB -0.414 32.095 32.500 0.015 0.000 0.721 121 K HN 0.174 nan 8.250 nan 0.000 0.440 122 A N 1.600 124.423 122.820 0.004 0.000 1.954 122 A HA -0.299 4.079 4.320 0.097 0.000 0.222 122 A C 2.010 179.601 177.584 0.011 0.000 1.199 122 A CA 2.395 54.432 52.037 0.001 0.000 0.657 122 A CB -0.643 18.347 19.000 -0.017 0.000 0.823 122 A HN 0.469 nan 8.150 nan 0.000 0.463 123 K N -0.786 119.618 120.400 0.007 0.000 2.026 123 K HA -0.048 4.330 4.320 0.097 0.000 0.208 123 K C 1.903 178.512 176.600 0.015 0.000 1.048 123 K CA 1.519 57.811 56.287 0.008 0.000 0.929 123 K CB -0.382 32.119 32.500 0.002 0.000 0.713 123 K HN 0.585 nan 8.250 nan 0.000 0.439 124 I N 0.832 121.411 120.570 0.014 0.000 2.127 124 I HA -0.314 3.914 4.170 0.097 0.000 0.241 124 I C 2.301 178.434 176.117 0.028 0.000 1.075 124 I CA 1.207 62.515 61.300 0.014 0.000 1.334 124 I CB -0.467 37.540 38.000 0.012 0.000 1.040 124 I HN -0.055 nan 8.210 nan 0.000 0.405 125 V N 1.246 121.190 119.914 0.050 0.000 2.252 125 V HA -0.365 3.813 4.120 0.097 0.000 0.249 125 V C 2.786 178.961 176.094 0.135 0.000 1.056 125 V CA 2.160 64.526 62.300 0.109 0.000 1.022 125 V CB -1.169 30.719 31.823 0.108 0.000 0.641 125 V HN 0.550 nan 8.190 nan 0.000 0.445 126 A N -0.236 122.634 122.820 0.084 0.000 1.997 126 A HA -0.233 4.145 4.320 0.097 0.000 0.221 126 A C 2.371 179.993 177.584 0.063 0.000 1.172 126 A CA 2.543 54.623 52.037 0.073 0.000 0.645 126 A CB -0.747 18.276 19.000 0.038 0.000 0.813 126 A HN 0.638 nan 8.150 nan 0.000 0.454 127 A N -0.148 122.693 122.820 0.035 0.000 1.832 127 A HA -0.132 4.246 4.320 0.097 0.000 0.214 127 A C 1.835 179.408 177.584 -0.018 0.000 1.204 127 A CA 1.448 53.489 52.037 0.008 0.000 0.606 127 A CB -0.731 18.265 19.000 -0.006 0.000 0.849 127 A HN 0.605 nan 8.150 nan 0.000 0.445 128 E N -1.323 118.843 120.200 -0.057 0.000 2.136 128 E HA -0.258 4.151 4.350 0.097 0.000 0.202 128 E C 1.159 177.579 176.600 -0.301 0.000 1.019 128 E CA 1.885 58.166 56.400 -0.199 0.000 0.819 128 E CB -0.354 29.181 29.700 -0.276 0.000 0.739 128 E HN 0.814 nan 8.360 nan 0.000 0.458 129 Y N -0.422 119.869 120.300 -0.015 0.000 2.485 129 Y HA 0.280 4.856 4.550 0.043 0.000 0.260 129 Y C 1.102 176.989 175.900 -0.022 0.000 1.173 129 Y CA 0.137 58.225 58.100 -0.019 0.000 1.252 129 Y CB 0.921 39.360 38.460 -0.035 0.000 1.123 129 Y HN 0.033 nan 8.280 nan 0.000 0.524 130 G N 1.455 110.301 108.800 0.077 0.000 2.370 130 G HA2 -0.219 3.799 3.960 0.097 0.000 0.293 130 G HA3 -0.219 3.799 3.960 0.097 0.000 0.293 130 G C -0.513 174.415 174.900 0.047 0.000 0.992 130 G CA 0.296 45.424 45.100 0.047 0.000 1.247 130 G HN 0.144 nan 8.290 nan 0.000 0.505 131 V N 0.670 120.612 119.914 0.047 0.000 2.581 131 V HA 0.388 4.566 4.120 0.097 0.000 0.303 131 V C 0.550 176.657 176.094 0.022 0.000 1.041 131 V CA -0.962 61.354 62.300 0.028 0.000 0.907 131 V CB 1.936 33.773 31.823 0.022 0.000 0.994 131 V HN 0.517 nan 8.190 nan 0.000 0.442 132 D N 5.891 126.301 120.400 0.016 0.000 2.455 132 D HA 0.044 4.742 4.640 0.097 0.000 0.265 132 D C -1.449 174.858 176.300 0.012 0.000 1.284 132 D CA -1.290 52.717 54.000 0.012 0.000 0.944 132 D CB 1.394 42.200 40.800 0.011 0.000 1.121 132 D HN 0.227 nan 8.370 nan 0.000 0.525 133 P HA -0.194 nan 4.420 nan 0.000 0.218 133 P C 0.946 178.238 177.300 -0.013 0.000 1.152 133 P CA 1.319 64.418 63.100 -0.001 0.000 0.857 133 P CB 0.113 31.810 31.700 -0.005 0.000 0.787 134 R N -0.518 119.971 120.500 -0.019 0.000 2.377 134 R HA -0.049 4.349 4.340 0.097 0.000 0.207 134 R C 0.983 177.252 176.300 -0.051 0.000 1.075 134 R CA 0.781 56.857 56.100 -0.041 0.000 1.035 134 R CB -0.312 29.967 30.300 -0.035 0.000 0.857 134 R HN 0.324 nan 8.270 nan 0.000 0.475 135 K N 0.798 121.199 120.400 0.001 0.000 2.726 135 K HA 0.257 4.635 4.320 0.097 0.000 0.209 135 K C -0.271 176.416 176.600 0.146 0.000 1.082 135 K CA -0.074 56.261 56.287 0.081 0.000 1.081 135 K CB 0.754 33.323 32.500 0.115 0.000 0.830 135 K HN 0.070 nan 8.250 nan 0.000 0.470 136 I N 2.382 122.979 120.570 0.045 0.000 2.257 136 I HA 0.134 4.362 4.170 0.097 0.000 0.290 136 I C -0.070 176.086 176.117 0.064 0.000 1.137 136 I CA -0.629 60.712 61.300 0.068 0.000 1.255 136 I CB -0.369 37.639 38.000 0.013 0.000 1.485 136 I HN 0.044 nan 8.210 nan 0.000 0.534 137 Y N 4.306 124.600 120.300 -0.010 0.000 2.153 137 Y HA 0.060 4.667 4.550 0.095 0.000 0.383 137 Y C 1.077 176.951 175.900 -0.042 0.000 1.281 137 Y CA 0.118 58.222 58.100 0.006 0.000 1.804 137 Y CB 0.359 38.864 38.460 0.075 0.000 1.546 137 Y HN 0.538 nan 8.280 nan 0.000 0.694 138 D N -3.074 117.429 120.400 0.171 0.000 2.768 138 D HA 0.055 4.753 4.640 0.097 0.000 0.327 138 D C -0.409 175.920 176.300 0.049 0.000 1.302 138 D CA -0.536 53.422 54.000 -0.069 0.000 0.897 138 D CB 0.157 40.923 40.800 -0.058 0.000 1.420 138 D HN 0.376 nan 8.370 nan 0.000 0.494 139 Y N 0.330 120.767 120.300 0.230 0.000 2.509 139 Y HA -0.012 4.597 4.550 0.098 0.000 0.293 139 Y C 2.619 178.658 175.900 0.231 0.000 1.133 139 Y CA 0.881 59.168 58.100 0.311 0.000 1.283 139 Y CB -0.355 38.271 38.460 0.277 0.000 1.001 139 Y HN 0.231 nan 8.280 nan 0.000 0.555 140 S N 0.364 116.227 115.700 0.272 0.000 2.348 140 S HA -0.115 4.413 4.470 0.097 0.000 0.219 140 S C 1.167 175.865 174.600 0.164 0.000 1.033 140 S CA 1.308 59.616 58.200 0.180 0.000 0.974 140 S CB -0.469 62.802 63.200 0.118 0.000 0.868 140 S HN 0.684 nan 8.310 nan 0.000 0.459 141 N N 0.852 119.657 118.700 0.175 0.000 2.453 141 N HA 0.192 4.991 4.740 0.097 0.000 0.270 141 N C 0.435 176.141 175.510 0.326 0.000 1.195 141 N CA -0.355 52.796 53.050 0.169 0.000 0.902 141 N CB -0.484 38.042 38.487 0.067 0.000 1.186 141 N HN 0.227 nan 8.380 nan 0.000 0.510 142 F N 1.198 121.264 119.950 0.193 0.000 2.269 142 F HA -0.037 4.546 4.527 0.094 0.000 0.301 142 F C 1.214 177.063 175.800 0.083 0.000 1.082 142 F CA 1.190 59.296 58.000 0.178 0.000 1.360 142 F CB 0.015 39.110 39.000 0.159 0.000 1.041 142 F HN 0.138 nan 8.300 nan 0.000 0.512 143 D N 0.331 120.659 120.400 -0.119 0.000 2.219 143 D HA -0.144 4.554 4.640 0.097 0.000 0.205 143 D C 1.826 178.036 176.300 -0.151 0.000 0.970 143 D CA 0.641 54.500 54.000 -0.235 0.000 0.851 143 D CB -0.097 40.655 40.800 -0.079 0.000 0.943 143 D HN 0.300 nan 8.370 nan 0.000 0.488 144 K N 1.519 121.944 120.400 0.043 0.000 2.281 144 K HA -0.116 4.262 4.320 0.097 0.000 0.203 144 K C 2.271 178.965 176.600 0.156 0.000 1.046 144 K CA 0.231 56.603 56.287 0.141 0.000 0.938 144 K CB -0.543 32.075 32.500 0.197 0.000 0.737 144 K HN 0.479 nan 8.250 nan 0.000 0.458 145 I N -1.966 118.560 120.570 -0.073 0.000 2.623 145 I HA -0.173 4.055 4.170 0.097 0.000 0.261 145 I C 1.929 177.922 176.117 -0.206 0.000 1.204 145 I CA 1.349 62.432 61.300 -0.361 0.000 1.444 145 I CB -0.519 37.016 38.000 -0.775 0.000 1.094 145 I HN -0.102 nan 8.210 nan 0.000 0.451 146 A N 1.455 124.170 122.820 -0.174 0.000 2.168 146 A HA -0.035 4.343 4.320 0.097 0.000 0.215 146 A C 2.103 179.647 177.584 -0.066 0.000 1.152 146 A CA 0.898 52.860 52.037 -0.125 0.000 0.716 146 A CB -0.436 18.496 19.000 -0.113 0.000 0.794 146 A HN 0.553 nan 8.150 nan 0.000 0.465 147 K N -0.095 120.287 120.400 -0.031 0.000 2.417 147 K HA 0.060 4.438 4.320 0.097 0.000 0.196 147 K C -0.488 176.111 176.600 -0.001 0.000 1.023 147 K CA 0.021 56.303 56.287 -0.009 0.000 1.122 147 K CB 0.333 32.839 32.500 0.009 0.000 0.850 147 K HN 0.284 nan 8.250 nan 0.000 0.521 148 D N 0.896 121.289 120.400 -0.012 0.000 2.492 148 D HA 0.113 4.811 4.640 0.097 0.000 0.248 148 D C -1.962 174.307 176.300 -0.051 0.000 1.101 148 D CA -2.201 51.791 54.000 -0.014 0.000 0.840 148 D CB 2.004 42.812 40.800 0.013 0.000 1.209 148 D HN -0.133 nan 8.370 nan 0.000 0.524 149 P HA 0.017 nan 4.420 nan 0.000 0.231 149 P C 0.619 177.870 177.300 -0.081 0.000 1.168 149 P CA 0.313 63.378 63.100 -0.058 0.000 0.779 149 P CB 0.591 32.267 31.700 -0.040 0.000 0.844 150 K N -0.095 120.259 120.400 -0.077 0.000 2.525 150 K HA 0.161 4.539 4.320 0.097 0.000 0.192 150 K C 0.688 177.198 176.600 -0.150 0.000 1.029 150 K CA 0.235 56.464 56.287 -0.097 0.000 1.029 150 K CB -0.069 32.395 32.500 -0.061 0.000 0.814 150 K HN 0.276 nan 8.250 nan 0.000 0.503 151 I N 1.885 122.356 120.570 -0.165 0.000 2.347 151 I HA 0.032 4.260 4.170 0.097 0.000 0.283 151 I C 0.347 176.302 176.117 -0.270 0.000 1.058 151 I CA -0.283 60.887 61.300 -0.217 0.000 1.202 151 I CB 1.113 38.997 38.000 -0.195 0.000 1.386 151 I HN 0.030 nan 8.210 nan 0.000 0.475 152 D N 5.150 125.276 120.400 -0.456 0.000 2.277 152 D HA 0.131 4.829 4.640 0.097 0.000 0.208 152 D C 0.711 176.789 176.300 -0.371 0.000 0.962 152 D CA 0.605 54.277 54.000 -0.546 0.000 0.865 152 D CB 0.792 40.868 40.800 -1.206 0.000 0.939 152 D HN 0.572 nan 8.370 nan 0.000 0.510 153 A N -0.249 122.335 122.820 -0.393 0.000 2.544 153 A HA 0.479 4.857 4.320 0.097 0.000 0.291 153 A C -1.725 175.857 177.584 -0.003 0.000 1.055 153 A CA -0.563 51.412 52.037 -0.103 0.000 0.651 153 A CB 1.453 20.488 19.000 0.057 0.000 1.296 153 A HN -0.057 nan 8.150 nan 0.000 0.431 154 V N 0.292 120.294 119.914 0.146 0.000 2.864 154 V HA 0.771 4.949 4.120 0.097 0.000 0.314 154 V C -1.782 174.555 176.094 0.405 0.000 1.073 154 V CA -0.530 61.928 62.300 0.263 0.000 0.956 154 V CB 1.970 33.951 31.823 0.264 0.000 1.023 154 V HN 1.174 nan 8.190 nan 0.000 0.435 155 Y N 6.434 126.878 120.300 0.240 0.000 2.555 155 Y HA 0.547 5.151 4.550 0.090 0.000 0.326 155 Y C -0.177 175.743 175.900 0.033 0.000 0.984 155 Y CA -1.921 56.272 58.100 0.156 0.000 1.298 155 Y CB 0.827 39.358 38.460 0.117 0.000 1.094 155 Y HN 0.547 nan 8.280 nan 0.000 0.500 156 I N 7.323 128.006 120.570 0.188 0.000 2.436 156 I HA 0.145 4.373 4.170 0.097 0.000 0.289 156 I C 0.220 176.190 176.117 -0.246 0.000 1.083 156 I CA 0.464 61.710 61.300 -0.090 0.000 1.372 156 I CB 0.538 38.470 38.000 -0.112 0.000 1.408 156 I HN 0.487 nan 8.210 nan 0.000 0.516 157 I N 7.917 128.306 120.570 -0.301 0.000 2.998 157 I HA 0.277 4.505 4.170 0.097 0.000 0.338 157 I C -0.235 175.771 176.117 -0.185 0.000 1.413 157 I CA -0.012 61.130 61.300 -0.263 0.000 0.880 157 I CB -0.043 37.758 38.000 -0.332 0.000 2.051 157 I HN 0.429 nan 8.210 nan 0.000 0.561 158 L N 1.236 122.337 121.223 -0.204 0.000 2.335 158 L HA 0.658 5.056 4.340 0.097 0.000 0.268 158 L C -2.361 174.340 176.870 -0.282 0.000 1.016 158 L CA -2.163 52.509 54.840 -0.279 0.000 0.805 158 L CB 0.646 42.470 42.059 -0.393 0.000 1.311 158 L HN -0.070 nan 8.230 nan 0.000 0.456 159 P HA 0.057 nan 4.420 nan 0.000 0.267 159 P C -0.147 176.709 177.300 -0.739 0.000 1.200 159 P CA 0.200 62.506 63.100 -1.324 0.000 0.772 159 P CB 0.334 31.139 31.700 -1.492 0.000 0.855 160 N N 0.688 118.942 118.700 -0.743 0.000 2.132 160 N HA -0.239 4.559 4.740 0.097 0.000 0.191 160 N C 1.643 176.825 175.510 -0.547 0.000 1.015 160 N CA 1.631 54.106 53.050 -0.959 0.000 0.864 160 N CB -0.386 37.914 38.487 -0.312 0.000 1.006 160 N HN 0.497 nan 8.380 nan 0.000 0.430 161 S N 1.210 116.743 115.700 -0.279 0.000 2.399 161 S HA -0.064 4.464 4.470 0.097 0.000 0.231 161 S C 1.714 176.258 174.600 -0.094 0.000 1.022 161 S CA 0.805 58.924 58.200 -0.135 0.000 0.983 161 S CB -0.461 62.689 63.200 -0.084 0.000 0.803 161 S HN 0.282 nan 8.310 nan 0.000 0.480 162 L N 0.393 121.534 121.223 -0.137 0.000 2.592 162 L HA 0.241 4.639 4.340 0.097 0.000 0.227 162 L C 2.303 179.235 176.870 0.104 0.000 1.127 162 L CA 0.133 54.946 54.840 -0.045 0.000 0.884 162 L CB -0.608 41.309 42.059 -0.237 0.000 1.065 162 L HN 0.409 nan 8.230 nan 0.000 0.457 163 H N 0.503 119.541 119.070 -0.054 0.000 2.253 163 H HA -0.164 4.450 4.556 0.098 0.000 0.299 163 H C 2.374 177.751 175.328 0.080 0.000 1.064 163 H CA 1.026 57.074 56.048 -0.000 0.000 1.264 163 H CB 0.194 29.961 29.762 0.008 0.000 1.371 163 H HN 0.412 nan 8.280 nan 0.000 0.493 164 A N 1.165 124.124 122.820 0.232 0.000 1.927 164 A HA -0.296 4.082 4.320 0.097 0.000 0.220 164 A C 2.167 179.858 177.584 0.180 0.000 1.185 164 A CA 2.086 54.231 52.037 0.181 0.000 0.639 164 A CB -0.740 18.336 19.000 0.127 0.000 0.820 164 A HN 0.581 nan 8.150 nan 0.000 0.451 165 E N -1.021 119.289 120.200 0.183 0.000 2.002 165 E HA -0.222 4.186 4.350 0.097 0.000 0.205 165 E C 1.597 178.296 176.600 0.165 0.000 1.020 165 E CA 1.742 58.243 56.400 0.169 0.000 0.856 165 E CB -0.333 29.500 29.700 0.222 0.000 0.788 165 E HN 0.557 nan 8.360 nan 0.000 0.477 166 F N 0.579 120.524 119.950 -0.008 0.000 2.449 166 F HA -0.119 4.466 4.527 0.097 0.000 0.299 166 F C 2.053 177.878 175.800 0.041 0.000 1.092 166 F CA 0.827 58.797 58.000 -0.049 0.000 1.446 166 F CB -0.638 38.185 39.000 -0.295 0.000 1.084 166 F HN 0.153 nan 8.300 nan 0.000 0.567 167 A N 0.564 123.508 122.820 0.208 0.000 1.832 167 A HA -0.080 4.298 4.320 0.097 0.000 0.214 167 A C 2.284 179.980 177.584 0.188 0.000 1.204 167 A CA 1.295 53.407 52.037 0.126 0.000 0.606 167 A CB -0.934 18.185 19.000 0.198 0.000 0.849 167 A HN 0.273 nan 8.150 nan 0.000 0.445 168 I N -0.730 120.012 120.570 0.287 0.000 2.163 168 I HA -0.313 3.916 4.170 0.097 0.000 0.243 168 I C 2.821 179.070 176.117 0.220 0.000 1.085 168 I CA 1.648 63.136 61.300 0.314 0.000 1.347 168 I CB -0.457 37.655 38.000 0.187 0.000 1.044 168 I HN 0.311 nan 8.210 nan 0.000 0.408 169 R N 0.648 121.235 120.500 0.145 0.000 2.091 169 R HA -0.190 4.208 4.340 0.097 0.000 0.238 169 R C 2.478 178.861 176.300 0.139 0.000 1.136 169 R CA 1.694 57.862 56.100 0.113 0.000 0.959 169 R CB -0.477 29.863 30.300 0.066 0.000 0.856 169 R HN 0.416 nan 8.270 nan 0.000 0.437 170 A N 0.502 123.464 122.820 0.237 0.000 1.902 170 A HA -0.165 4.213 4.320 0.097 0.000 0.217 170 A C 1.894 179.454 177.584 -0.039 0.000 1.181 170 A CA 1.227 53.322 52.037 0.097 0.000 0.623 170 A CB -0.643 18.458 19.000 0.169 0.000 0.818 170 A HN 0.214 nan 8.150 nan 0.000 0.443 171 F N 0.310 120.297 119.950 0.062 0.000 2.161 171 F HA -0.138 4.449 4.527 0.099 0.000 0.300 171 F C 2.231 178.014 175.800 -0.029 0.000 1.089 171 F CA 1.794 59.798 58.000 0.007 0.000 1.282 171 F CB -0.206 38.806 39.000 0.019 0.000 1.010 171 F HN 0.167 nan 8.300 nan 0.000 0.485 172 K N -0.545 119.951 120.400 0.159 0.000 2.366 172 K HA 0.090 4.468 4.320 0.097 0.000 0.198 172 K C 1.729 178.327 176.600 -0.003 0.000 1.044 172 K CA 0.701 57.026 56.287 0.063 0.000 0.973 172 K CB -0.180 32.345 32.500 0.043 0.000 0.767 172 K HN 0.160 nan 8.250 nan 0.000 0.475 173 A N 0.839 123.632 122.820 -0.046 0.000 2.302 173 A HA 0.198 4.576 4.320 0.097 0.000 0.219 173 A C 1.047 178.571 177.584 -0.100 0.000 1.243 173 A CA 0.473 52.434 52.037 -0.125 0.000 0.856 173 A CB -0.496 18.341 19.000 -0.272 0.000 0.893 173 A HN 0.334 nan 8.150 nan 0.000 0.491 174 G N 0.193 108.967 108.800 -0.043 0.000 2.338 174 G HA2 -0.236 3.782 3.960 0.097 0.000 0.296 174 G HA3 -0.236 3.782 3.960 0.097 0.000 0.296 174 G C -0.130 174.725 174.900 -0.076 0.000 1.040 174 G CA 0.730 45.804 45.100 -0.043 0.000 1.004 174 G HN 0.433 nan 8.290 nan 0.000 0.509 175 K N -0.599 119.749 120.400 -0.086 0.000 2.443 175 K HA 0.536 4.914 4.320 0.097 0.000 0.251 175 K C -0.137 176.390 176.600 -0.121 0.000 0.972 175 K CA -1.123 55.103 56.287 -0.101 0.000 0.833 175 K CB 1.124 33.552 32.500 -0.119 0.000 1.317 175 K HN 0.329 nan 8.250 nan 0.000 0.441 176 H N -0.560 118.502 119.070 -0.012 0.000 2.629 176 H HA 0.297 4.911 4.556 0.098 0.000 0.357 176 H C -0.311 174.980 175.328 -0.061 0.000 1.121 176 H CA -0.110 55.975 56.048 0.063 0.000 1.406 176 H CB 0.874 30.743 29.762 0.178 0.000 1.456 176 H HN 0.021 nan 8.280 nan 0.000 0.579 177 V N 3.759 123.662 119.914 -0.018 0.000 2.357 177 V HA 0.151 4.329 4.120 0.097 0.000 0.284 177 V C -0.347 175.819 176.094 0.121 0.000 1.018 177 V CA -0.708 61.519 62.300 -0.122 0.000 0.841 177 V CB 1.034 32.458 31.823 -0.666 0.000 0.991 177 V HN 0.653 nan 8.190 nan 0.000 0.437 178 M N 6.848 126.551 119.600 0.171 0.000 2.055 178 M HA 0.502 5.040 4.480 0.097 0.000 0.346 178 M C -0.776 175.658 176.300 0.223 0.000 1.074 178 M CA 0.151 55.537 55.300 0.144 0.000 1.009 178 M CB 0.700 33.298 32.600 -0.004 0.000 1.423 178 M HN 0.713 nan 8.290 nan 0.000 0.410 179 C N 4.466 123.863 119.300 0.162 0.000 2.358 179 C HA 0.626 5.144 4.460 0.097 0.000 0.342 179 C C 0.396 175.430 174.990 0.075 0.000 1.234 179 C CA -0.481 58.584 59.018 0.078 0.000 1.969 179 C CB 0.905 28.654 27.740 0.014 0.000 2.346 179 C HN 0.866 nan 8.230 nan 0.000 0.525 180 E N 1.960 122.125 120.200 -0.057 0.000 2.376 180 E HA 0.259 4.667 4.350 0.097 0.000 0.254 180 E C -0.395 176.205 176.600 0.001 0.000 1.213 180 E CA -0.004 56.412 56.400 0.025 0.000 0.945 180 E CB 0.927 30.648 29.700 0.035 0.000 1.057 180 E HN 0.743 nan 8.360 nan 0.000 0.479 181 K N 0.851 121.239 120.400 -0.020 0.000 2.143 181 K HA 0.418 4.796 4.320 0.097 0.000 0.272 181 K C -2.458 174.191 176.600 0.082 0.000 1.001 181 K CA -1.526 54.701 56.287 -0.101 0.000 0.915 181 K CB 0.523 32.749 32.500 -0.457 0.000 1.047 181 K HN 0.060 nan 8.250 nan 0.000 0.458 182 P HA -0.001 nan 4.420 nan 0.000 0.277 182 P C 0.460 177.873 177.300 0.188 0.000 1.240 182 P CA -0.590 62.536 63.100 0.044 0.000 0.798 182 P CB 1.101 32.811 31.700 0.017 0.000 0.979 183 M N 1.649 121.345 119.600 0.159 0.000 2.151 183 M HA -0.194 4.344 4.480 0.097 0.000 0.256 183 M C 0.488 176.970 176.300 0.304 0.000 1.072 183 M CA 2.559 57.994 55.300 0.224 0.000 1.090 183 M CB -0.337 32.361 32.600 0.163 0.000 1.294 183 M HN 0.587 nan 8.290 nan 0.000 0.415 184 A N -2.442 120.465 122.820 0.145 0.000 2.581 184 A HA 0.459 4.837 4.320 0.097 0.000 0.290 184 A C 0.354 177.942 177.584 0.007 0.000 1.119 184 A CA -0.281 51.797 52.037 0.068 0.000 0.670 184 A CB 0.535 19.593 19.000 0.096 0.000 1.280 184 A HN 0.239 nan 8.150 nan 0.000 0.425 185 T N 0.556 115.101 114.554 -0.014 0.000 3.100 185 T HA 0.260 4.668 4.350 0.097 0.000 0.253 185 T C 0.649 175.358 174.700 0.015 0.000 1.118 185 T CA 1.475 63.575 62.100 -0.000 0.000 1.058 185 T CB -0.170 68.692 68.868 -0.010 0.000 0.953 185 T HN 0.832 nan 8.240 nan 0.000 0.515 186 S N 0.027 115.736 115.700 0.015 0.000 2.538 186 S HA 0.431 4.959 4.470 0.097 0.000 0.288 186 S C 1.160 175.760 174.600 -0.000 0.000 1.108 186 S CA -0.820 57.386 58.200 0.009 0.000 0.971 186 S CB 1.503 64.708 63.200 0.009 0.000 1.041 186 S HN -0.078 nan 8.310 nan 0.000 0.483 187 V N 4.700 124.602 119.914 -0.021 0.000 2.255 187 V HA -0.138 4.040 4.120 0.097 0.000 0.247 187 V C 2.916 178.986 176.094 -0.039 0.000 1.051 187 V CA 2.485 64.754 62.300 -0.051 0.000 1.018 187 V CB -1.599 30.169 31.823 -0.092 0.000 0.641 187 V HN 0.969 nan 8.190 nan 0.000 0.445 188 A N 0.178 122.979 122.820 -0.031 0.000 1.892 188 A HA -0.331 4.047 4.320 0.097 0.000 0.218 188 A C 1.955 179.539 177.584 0.000 0.000 1.188 188 A CA 2.451 54.476 52.037 -0.021 0.000 0.631 188 A CB -0.911 18.080 19.000 -0.015 0.000 0.822 188 A HN 0.553 nan 8.150 nan 0.000 0.447 189 D N -0.960 119.448 120.400 0.013 0.000 2.182 189 D HA -0.125 4.573 4.640 0.097 0.000 0.201 189 D C 1.873 178.203 176.300 0.051 0.000 0.986 189 D CA 1.213 55.235 54.000 0.036 0.000 0.847 189 D CB -0.471 40.355 40.800 0.043 0.000 0.942 189 D HN 0.468 nan 8.370 nan 0.000 0.467 190 C N -0.095 119.228 119.300 0.039 0.000 2.429 190 C HA -0.112 4.406 4.460 0.097 0.000 0.277 190 C C 2.617 177.632 174.990 0.042 0.000 1.262 190 C CA 0.554 59.604 59.018 0.052 0.000 1.733 190 C CB -0.781 26.975 27.740 0.028 0.000 2.010 190 C HN 0.351 nan 8.230 nan 0.000 0.483 191 Q N 0.990 120.797 119.800 0.011 0.000 2.084 191 Q HA -0.127 4.271 4.340 0.097 0.000 0.202 191 Q C 2.305 178.309 176.000 0.005 0.000 0.978 191 Q CA 1.717 57.520 55.803 -0.001 0.000 0.844 191 Q CB -0.335 28.391 28.738 -0.020 0.000 0.898 191 Q HN 0.568 nan 8.270 nan 0.000 0.426 192 R N -0.723 119.788 120.500 0.018 0.000 2.096 192 R HA -0.080 4.318 4.340 0.097 0.000 0.235 192 R C 2.431 178.752 176.300 0.036 0.000 1.127 192 R CA 1.704 57.817 56.100 0.022 0.000 0.968 192 R CB -0.366 29.955 30.300 0.035 0.000 0.861 192 R HN 0.386 nan 8.270 nan 0.000 0.440 193 M N 0.342 119.989 119.600 0.079 0.000 2.080 193 M HA -0.189 4.349 4.480 0.097 0.000 0.260 193 M C 2.299 178.620 176.300 0.035 0.000 1.068 193 M CA 1.750 57.137 55.300 0.145 0.000 1.109 193 M CB -0.388 32.334 32.600 0.204 0.000 1.342 193 M HN 0.116 nan 8.290 nan 0.000 0.405 194 I N 0.304 120.880 120.570 0.009 0.000 2.099 194 I HA -0.344 3.884 4.170 0.097 0.000 0.239 194 I C 2.038 178.065 176.117 -0.149 0.000 1.066 194 I CA 1.394 62.661 61.300 -0.054 0.000 1.324 194 I CB -0.802 37.191 38.000 -0.011 0.000 1.037 194 I HN 0.300 nan 8.210 nan 0.000 0.401 195 D N 1.191 121.532 120.400 -0.097 0.000 2.133 195 D HA -0.246 4.452 4.640 0.097 0.000 0.192 195 D C 2.180 178.374 176.300 -0.177 0.000 1.001 195 D CA 1.877 55.813 54.000 -0.107 0.000 0.844 195 D CB -0.284 40.481 40.800 -0.059 0.000 0.944 195 D HN 0.433 nan 8.370 nan 0.000 0.447 196 A N 1.190 123.888 122.820 -0.204 0.000 1.908 196 A HA -0.094 4.284 4.320 0.097 0.000 0.218 196 A C 2.394 179.585 177.584 -0.654 0.000 1.181 196 A CA 2.563 54.439 52.037 -0.269 0.000 0.627 196 A CB -0.778 18.174 19.000 -0.080 0.000 0.818 196 A HN 0.268 nan 8.150 nan 0.000 0.445 197 A N -0.399 121.726 122.820 -1.159 0.000 1.908 197 A HA -0.184 4.194 4.320 0.097 0.000 0.218 197 A C 2.134 179.411 177.584 -0.512 0.000 1.181 197 A CA 1.894 53.096 52.037 -1.392 0.000 0.627 197 A CB -0.414 17.990 19.000 -0.993 0.000 0.818 197 A HN 0.556 nan 8.150 nan 0.000 0.445 198 K N -0.558 119.650 120.400 -0.319 0.000 2.103 198 K HA 0.042 4.420 4.320 0.097 0.000 0.204 198 K C 2.338 178.858 176.600 -0.133 0.000 1.052 198 K CA 0.891 57.079 56.287 -0.166 0.000 0.945 198 K CB -0.259 32.174 32.500 -0.112 0.000 0.722 198 K HN 0.440 nan 8.250 nan 0.000 0.443 199 A N 1.531 124.262 122.820 -0.147 0.000 1.877 199 A HA -0.081 4.297 4.320 0.097 0.000 0.216 199 A C 2.221 179.757 177.584 -0.080 0.000 1.186 199 A CA 1.824 53.804 52.037 -0.094 0.000 0.620 199 A CB -0.577 18.374 19.000 -0.081 0.000 0.822 199 A HN 0.310 nan 8.150 nan 0.000 0.443 200 A N -1.035 121.722 122.820 -0.104 0.000 2.252 200 A HA 0.208 4.586 4.320 0.097 0.000 0.207 200 A C 0.876 178.427 177.584 -0.055 0.000 1.194 200 A CA 0.764 52.772 52.037 -0.048 0.000 0.809 200 A CB -0.913 18.105 19.000 0.030 0.000 0.814 200 A HN 0.777 nan 8.150 nan 0.000 0.482 201 N N -0.749 117.904 118.700 -0.079 0.000 2.699 201 N HA -0.158 4.640 4.740 0.097 0.000 0.256 201 N C -0.392 175.091 175.510 -0.044 0.000 0.993 201 N CA 1.047 54.066 53.050 -0.052 0.000 0.759 201 N CB -0.626 37.844 38.487 -0.028 0.000 0.906 201 N HN 0.448 nan 8.380 nan 0.000 0.541 202 K N 0.223 120.590 120.400 -0.056 0.000 2.331 202 K HA 0.511 4.889 4.320 0.097 0.000 0.238 202 K C -0.161 176.522 176.600 0.139 0.000 1.058 202 K CA -0.782 55.480 56.287 -0.041 0.000 0.871 202 K CB 0.786 33.300 32.500 0.024 0.000 1.292 202 K HN 0.001 nan 8.250 nan 0.000 0.470 203 K N 1.022 121.638 120.400 0.359 0.000 2.159 203 K HA 0.424 4.802 4.320 0.097 0.000 0.266 203 K C -0.802 176.078 176.600 0.467 0.000 0.975 203 K CA -0.297 56.239 56.287 0.417 0.000 0.865 203 K CB 0.793 33.572 32.500 0.465 0.000 1.087 203 K HN 0.378 nan 8.250 nan 0.000 0.446 204 L N 4.869 126.309 121.223 0.362 0.000 2.298 204 L HA 0.519 4.917 4.340 0.097 0.000 0.284 204 L C -1.258 175.777 176.870 0.276 0.000 1.013 204 L CA -0.495 54.585 54.840 0.400 0.000 0.824 204 L CB 0.875 43.145 42.059 0.352 0.000 1.221 204 L HN 0.683 nan 8.230 nan 0.000 0.418 205 M N 5.727 125.479 119.600 0.254 0.000 2.204 205 M HA 0.446 4.985 4.480 0.097 0.000 0.293 205 M C -1.060 175.359 176.300 0.197 0.000 0.994 205 M CA -0.700 54.731 55.300 0.219 0.000 0.925 205 M CB 1.591 34.314 32.600 0.205 0.000 1.577 205 M HN 0.351 nan 8.290 nan 0.000 0.439 206 I N 2.844 123.547 120.570 0.221 0.000 2.764 206 I HA 0.248 4.476 4.170 0.097 0.000 0.294 206 I C 1.326 177.542 176.117 0.164 0.000 1.045 206 I CA -0.165 61.252 61.300 0.195 0.000 1.340 206 I CB 0.811 38.983 38.000 0.287 0.000 1.436 206 I HN 0.908 nan 8.210 nan 0.000 0.567 207 G N 4.452 113.294 108.800 0.070 0.000 3.401 207 G HA2 0.083 4.101 3.960 0.097 0.000 0.251 207 G HA3 0.083 4.101 3.960 0.097 0.000 0.251 207 G C -0.289 174.620 174.900 0.014 0.000 0.960 207 G CA -0.160 45.011 45.100 0.118 0.000 1.900 207 G HN 0.465 nan 8.290 nan 0.000 0.645 208 Y N 1.049 121.362 120.300 0.022 0.000 2.636 208 Y HA 0.121 4.729 4.550 0.097 0.000 0.341 208 Y C 2.142 178.041 175.900 -0.003 0.000 1.169 208 Y CA -0.726 57.319 58.100 -0.092 0.000 1.498 208 Y CB 0.437 38.509 38.460 -0.646 0.000 1.362 208 Y HN 0.512 nan 8.280 nan 0.000 0.494 209 R N -1.015 119.645 120.500 0.268 0.000 2.152 209 R HA -0.139 4.260 4.340 0.097 0.000 0.232 209 R C 1.373 177.759 176.300 0.142 0.000 1.117 209 R CA 1.630 57.874 56.100 0.240 0.000 0.981 209 R CB -1.066 29.324 30.300 0.149 0.000 0.870 209 R HN 0.519 nan 8.270 nan 0.000 0.451 210 C N 1.038 120.490 119.300 0.254 0.000 2.422 210 C HA 0.008 4.527 4.460 0.097 0.000 0.286 210 C C 1.593 176.558 174.990 -0.042 0.000 1.412 210 C CA 0.402 59.544 59.018 0.206 0.000 1.786 210 C CB -1.437 26.582 27.740 0.465 0.000 1.835 210 C HN 0.544 nan 8.230 nan 0.000 0.533 211 H N -1.851 116.973 119.070 -0.410 0.000 2.555 211 H HA 0.042 4.656 4.556 0.096 0.000 0.269 211 H C 0.615 175.384 175.328 -0.932 0.000 0.988 211 H CA 0.972 56.541 56.048 -0.800 0.000 1.178 211 H CB -0.122 29.016 29.762 -1.039 0.000 1.373 211 H HN 0.609 nan 8.280 nan 0.000 0.588 212 Y N -1.151 119.146 120.300 -0.006 0.000 2.717 212 Y HA 0.158 4.768 4.550 0.100 0.000 0.250 212 Y C 0.212 176.072 175.900 -0.065 0.000 1.149 212 Y CA -1.050 57.013 58.100 -0.063 0.000 1.211 212 Y CB 0.552 38.963 38.460 -0.082 0.000 1.289 212 Y HN 0.077 nan 8.280 nan 0.000 0.552 213 D N 2.019 122.424 120.400 0.007 0.000 2.280 213 D HA 0.133 4.831 4.640 0.097 0.000 0.243 213 D C -2.021 174.273 176.300 -0.011 0.000 1.129 213 D CA -1.791 52.203 54.000 -0.009 0.000 0.848 213 D CB 2.353 43.142 40.800 -0.019 0.000 1.107 213 D HN -0.008 nan 8.370 nan 0.000 0.471 214 P HA -0.222 nan 4.420 nan 0.000 0.216 214 P C 1.724 179.024 177.300 -0.000 0.000 1.167 214 P CA 1.503 64.608 63.100 0.008 0.000 0.914 214 P CB 0.134 31.846 31.700 0.019 0.000 0.793 215 M N -1.446 118.158 119.600 0.006 0.000 2.117 215 M HA -0.133 4.405 4.480 0.097 0.000 0.262 215 M C 1.839 178.146 176.300 0.012 0.000 1.065 215 M CA 1.530 56.837 55.300 0.011 0.000 1.114 215 M CB -2.016 30.593 32.600 0.015 0.000 1.361 215 M HN 0.042 nan 8.290 nan 0.000 0.408 216 N N -0.049 118.655 118.700 0.006 0.000 2.166 216 N HA -0.134 4.664 4.740 0.097 0.000 0.186 216 N C 1.721 177.182 175.510 -0.081 0.000 1.019 216 N CA 0.992 54.042 53.050 0.001 0.000 0.856 216 N CB -0.006 38.466 38.487 -0.025 0.000 0.993 216 N HN 0.269 nan 8.380 nan 0.000 0.426 217 R N 1.127 121.570 120.500 -0.095 0.000 2.075 217 R HA 0.057 4.455 4.340 0.097 0.000 0.232 217 R C 2.126 178.396 176.300 -0.049 0.000 1.126 217 R CA 0.804 56.843 56.100 -0.101 0.000 0.963 217 R CB -1.161 29.099 30.300 -0.068 0.000 0.858 217 R HN 0.192 nan 8.270 nan 0.000 0.435 218 A N 1.398 124.205 122.820 -0.022 0.000 1.933 218 A HA -0.065 4.313 4.320 0.097 0.000 0.218 218 A C 2.391 179.973 177.584 -0.003 0.000 1.175 218 A CA 1.824 53.857 52.037 -0.007 0.000 0.628 218 A CB -0.578 18.423 19.000 0.002 0.000 0.814 218 A HN 0.332 nan 8.150 nan 0.000 0.444 219 A N -0.492 122.332 122.820 0.007 0.000 1.858 219 A HA -0.048 4.330 4.320 0.097 0.000 0.216 219 A C 2.235 179.826 177.584 0.012 0.000 1.190 219 A CA 1.908 53.961 52.037 0.026 0.000 0.617 219 A CB -1.059 17.986 19.000 0.075 0.000 0.827 219 A HN 0.422 nan 8.150 nan 0.000 0.443 220 V N 0.304 120.214 119.914 -0.006 0.000 2.343 220 V HA -0.278 3.900 4.120 0.097 0.000 0.247 220 V C 2.557 178.638 176.094 -0.021 0.000 1.051 220 V CA 2.436 64.725 62.300 -0.018 0.000 1.036 220 V CB -0.677 31.109 31.823 -0.062 0.000 0.654 220 V HN 0.689 nan 8.190 nan 0.000 0.451 221 K N 0.410 120.798 120.400 -0.021 0.000 2.002 221 K HA -0.217 4.161 4.320 0.097 0.000 0.209 221 K C 2.222 178.814 176.600 -0.013 0.000 1.048 221 K CA 2.059 58.337 56.287 -0.014 0.000 0.930 221 K CB -0.308 32.186 32.500 -0.011 0.000 0.714 221 K HN 0.490 nan 8.250 nan 0.000 0.438 222 L N -0.068 121.148 121.223 -0.011 0.000 2.079 222 L HA -0.107 4.291 4.340 0.097 0.000 0.210 222 L C 1.909 178.768 176.870 -0.018 0.000 1.081 222 L CA 1.667 56.500 54.840 -0.011 0.000 0.752 222 L CB -0.529 41.525 42.059 -0.007 0.000 0.896 222 L HN 0.157 nan 8.230 nan 0.000 0.433 223 I N -0.767 119.790 120.570 -0.021 0.000 2.439 223 I HA -0.117 4.111 4.170 0.097 0.000 0.251 223 I C 2.474 178.570 176.117 -0.035 0.000 1.139 223 I CA 0.572 61.851 61.300 -0.034 0.000 1.438 223 I CB -0.390 37.582 38.000 -0.046 0.000 1.085 223 I HN 0.275 nan 8.210 nan 0.000 0.427 224 R N 1.195 121.679 120.500 -0.027 0.000 2.148 224 R HA -0.061 4.337 4.340 0.097 0.000 0.223 224 R C 1.446 177.736 176.300 -0.017 0.000 1.088 224 R CA 0.841 56.928 56.100 -0.021 0.000 0.985 224 R CB -0.477 29.816 30.300 -0.012 0.000 0.880 224 R HN 0.508 nan 8.270 nan 0.000 0.451 225 E N 0.596 120.786 120.200 -0.016 0.000 2.494 225 E HA 0.008 4.416 4.350 0.097 0.000 0.193 225 E C -0.107 176.483 176.600 -0.018 0.000 1.074 225 E CA -0.226 56.166 56.400 -0.014 0.000 0.867 225 E CB -0.300 29.393 29.700 -0.012 0.000 0.924 225 E HN 0.305 nan 8.360 nan 0.000 0.502 226 N N 1.183 119.869 118.700 -0.022 0.000 2.747 226 N HA -0.279 4.519 4.740 0.097 0.000 0.249 226 N C 0.684 176.179 175.510 -0.025 0.000 1.107 226 N CA 0.044 53.079 53.050 -0.025 0.000 0.707 226 N CB -0.421 38.053 38.487 -0.022 0.000 1.054 226 N HN 0.314 nan 8.380 nan 0.000 0.555 227 Q N -0.220 119.565 119.800 -0.025 0.000 2.297 227 Q HA -0.027 4.371 4.340 0.097 0.000 0.204 227 Q C 1.830 177.814 176.000 -0.026 0.000 0.962 227 Q CA 0.919 56.707 55.803 -0.025 0.000 0.879 227 Q CB 0.190 28.915 28.738 -0.021 0.000 0.947 227 Q HN 0.630 nan 8.270 nan 0.000 0.462 228 L N -1.230 119.975 121.223 -0.029 0.000 2.513 228 L HA 0.242 4.640 4.340 0.097 0.000 0.222 228 L C 1.127 177.978 176.870 -0.033 0.000 1.096 228 L CA 0.293 55.114 54.840 -0.031 0.000 0.857 228 L CB -0.095 41.942 42.059 -0.038 0.000 1.026 228 L HN 0.264 nan 8.230 nan 0.000 0.469 229 G N 1.166 109.946 108.800 -0.033 0.000 2.527 229 G HA2 -0.298 3.720 3.960 0.097 0.000 0.227 229 G HA3 -0.298 3.720 3.960 0.097 0.000 0.227 229 G C -0.270 174.607 174.900 -0.038 0.000 1.291 229 G CA -0.297 44.784 45.100 -0.031 0.000 0.904 229 G HN 0.162 nan 8.290 nan 0.000 0.577 230 K N 0.813 121.191 120.400 -0.035 0.000 2.378 230 K HA 0.406 4.784 4.320 0.097 0.000 0.288 230 K C 0.782 177.351 176.600 -0.052 0.000 1.057 230 K CA -0.352 55.911 56.287 -0.040 0.000 0.971 230 K CB -0.238 32.243 32.500 -0.031 0.000 0.975 230 K HN 0.444 nan 8.250 nan 0.000 0.475 231 L N 3.850 125.030 121.223 -0.071 0.000 2.410 231 L HA 0.160 4.558 4.340 0.097 0.000 0.273 231 L C 1.272 178.088 176.870 -0.091 0.000 1.152 231 L CA 0.054 54.837 54.840 -0.095 0.000 0.855 231 L CB 0.845 42.821 42.059 -0.138 0.000 1.129 231 L HN 0.989 nan 8.230 nan 0.000 0.463 232 G N 2.960 111.710 108.800 -0.083 0.000 2.799 232 G HA2 0.272 4.290 3.960 0.097 0.000 0.201 232 G HA3 0.272 4.290 3.960 0.097 0.000 0.201 232 G C -0.246 174.620 174.900 -0.057 0.000 1.142 232 G CA 0.016 45.078 45.100 -0.063 0.000 0.910 232 G HN 0.435 nan 8.290 nan 0.000 0.710 233 M N 1.776 121.335 119.600 -0.068 0.000 2.234 233 M HA 0.615 5.154 4.480 0.097 0.000 0.267 233 M C -1.851 174.399 176.300 -0.084 0.000 1.022 233 M CA -0.593 54.680 55.300 -0.044 0.000 0.993 233 M CB 2.076 34.679 32.600 0.004 0.000 1.836 233 M HN -0.169 nan 8.290 nan 0.000 0.479 234 V N 3.411 123.250 119.914 -0.124 0.000 2.581 234 V HA 0.858 5.037 4.120 0.097 0.000 0.303 234 V C -0.343 175.586 176.094 -0.273 0.000 1.041 234 V CA -0.473 61.712 62.300 -0.191 0.000 0.907 234 V CB 2.290 33.960 31.823 -0.254 0.000 0.994 234 V HN 0.858 nan 8.190 nan 0.000 0.442 235 T N 2.530 116.899 114.554 -0.307 0.000 2.928 235 T HA 0.634 5.043 4.350 0.097 0.000 0.296 235 T C -0.300 174.243 174.700 -0.263 0.000 1.000 235 T CA -0.581 61.214 62.100 -0.508 0.000 0.989 235 T CB 1.627 70.208 68.868 -0.479 0.000 1.005 235 T HN 0.951 nan 8.240 nan 0.000 0.442 236 T N 0.030 114.418 114.554 -0.277 0.000 2.906 236 T HA 0.814 5.222 4.350 0.097 0.000 0.295 236 T C -1.746 172.907 174.700 -0.078 0.000 1.061 236 T CA -0.820 61.279 62.100 -0.002 0.000 1.000 236 T CB 2.318 71.214 68.868 0.046 0.000 1.103 236 T HN 0.377 nan 8.240 nan 0.000 0.486 237 D N 1.588 122.018 120.400 0.050 0.000 2.966 237 D HA 0.347 5.046 4.640 0.097 0.000 0.222 237 D C -1.255 175.062 176.300 0.029 0.000 1.292 237 D CA -0.542 53.451 54.000 -0.011 0.000 0.907 237 D CB 1.984 42.754 40.800 -0.050 0.000 1.621 237 D HN 0.555 nan 8.370 nan 0.000 0.557 238 N N 1.005 119.743 118.700 0.063 0.000 2.519 238 N HA 0.403 5.201 4.740 0.097 0.000 0.286 238 N C -1.287 174.244 175.510 0.035 0.000 1.079 238 N CA -0.407 52.676 53.050 0.056 0.000 0.878 238 N CB 2.097 40.692 38.487 0.180 0.000 1.375 238 N HN 0.164 nan 8.380 nan 0.000 0.514 239 S N 0.964 116.665 115.700 0.003 0.000 2.564 239 S HA 0.595 5.123 4.470 0.097 0.000 0.274 239 S C -1.499 173.122 174.600 0.035 0.000 1.124 239 S CA -0.777 57.436 58.200 0.022 0.000 0.869 239 S CB 2.864 66.073 63.200 0.015 0.000 1.105 239 S HN 0.425 nan 8.310 nan 0.000 0.472 240 D N 1.385 121.841 120.400 0.093 0.000 2.746 240 D HA 0.182 4.880 4.640 0.097 0.000 0.211 240 D C -0.734 175.660 176.300 0.157 0.000 1.242 240 D CA -0.409 53.649 54.000 0.096 0.000 0.790 240 D CB 1.943 42.788 40.800 0.076 0.000 1.744 240 D HN 0.503 nan 8.370 nan 0.000 0.520 241 V N 0.892 120.872 119.914 0.109 0.000 2.540 241 V HA 0.246 4.424 4.120 0.097 0.000 0.297 241 V C 0.504 176.645 176.094 0.078 0.000 1.024 241 V CA -0.252 62.116 62.300 0.114 0.000 1.105 241 V CB 0.512 32.379 31.823 0.072 0.000 0.938 241 V HN 0.579 nan 8.190 nan 0.000 0.482 242 M N 4.992 124.637 119.600 0.075 0.000 2.184 242 M HA 0.346 4.884 4.480 0.097 0.000 0.351 242 M C -0.298 175.937 176.300 -0.109 0.000 1.395 242 M CA 0.094 55.331 55.300 -0.104 0.000 1.117 242 M CB 0.170 32.638 32.600 -0.219 0.000 1.708 242 M HN 0.925 nan 8.290 nan 0.000 0.468 243 D N 4.491 124.818 120.400 -0.121 0.000 2.467 243 D HA 0.102 4.800 4.640 0.097 0.000 0.220 243 D C 0.874 177.097 176.300 -0.129 0.000 1.103 243 D CA -0.054 53.889 54.000 -0.096 0.000 0.886 243 D CB 0.868 41.635 40.800 -0.054 0.000 1.025 243 D HN 0.781 nan 8.370 nan 0.000 0.514 244 Q N 3.092 122.805 119.800 -0.145 0.000 2.234 244 Q HA -0.190 4.208 4.340 0.097 0.000 0.206 244 Q C 0.218 176.157 176.000 -0.100 0.000 0.980 244 Q CA 1.044 56.757 55.803 -0.150 0.000 0.869 244 Q CB -0.121 28.524 28.738 -0.155 0.000 0.912 244 Q HN 0.371 nan 8.270 nan 0.000 0.436 245 N N 1.240 119.896 118.700 -0.073 0.000 2.467 245 N HA -0.028 4.771 4.740 0.097 0.000 0.184 245 N C -0.272 175.218 175.510 -0.033 0.000 1.106 245 N CA 0.388 53.411 53.050 -0.045 0.000 0.892 245 N CB 0.042 38.510 38.487 -0.033 0.000 0.969 245 N HN 0.289 nan 8.380 nan 0.000 0.454 246 D N 1.272 121.645 120.400 -0.045 0.000 2.295 246 D HA 0.140 4.838 4.640 0.097 0.000 0.248 246 D C -1.592 174.697 176.300 -0.018 0.000 1.154 246 D CA -2.141 51.844 54.000 -0.025 0.000 0.857 246 D CB 1.880 42.660 40.800 -0.034 0.000 1.117 246 D HN -0.066 nan 8.370 nan 0.000 0.468 247 P HA -0.151 nan 4.420 nan 0.000 0.217 247 P C 0.752 178.109 177.300 0.095 0.000 1.148 247 P CA 1.389 64.519 63.100 0.051 0.000 0.834 247 P CB 0.284 32.021 31.700 0.062 0.000 0.783 248 A N -0.968 121.903 122.820 0.085 0.000 2.067 248 A HA -0.118 4.261 4.320 0.097 0.000 0.217 248 A C 2.012 179.517 177.584 -0.131 0.000 1.156 248 A CA 1.045 53.167 52.037 0.142 0.000 0.683 248 A CB -0.664 18.428 19.000 0.154 0.000 0.808 248 A HN 0.096 nan 8.150 nan 0.000 0.455 249 Q N -0.388 119.298 119.800 -0.191 0.000 2.392 249 Q HA 0.010 4.408 4.340 0.097 0.000 0.203 249 Q C 1.654 177.417 176.000 -0.395 0.000 0.917 249 Q CA 0.586 56.174 55.803 -0.358 0.000 0.939 249 Q CB -0.031 28.548 28.738 -0.265 0.000 1.063 249 Q HN 0.811 nan 8.270 nan 0.000 0.516 250 Q N 0.057 119.711 119.800 -0.244 0.000 2.020 250 Q HA -0.105 4.293 4.340 0.097 0.000 0.198 250 Q C 1.960 177.881 176.000 -0.132 0.000 0.974 250 Q CA 1.402 57.114 55.803 -0.152 0.000 0.829 250 Q CB -0.245 28.476 28.738 -0.030 0.000 0.894 250 Q HN 0.588 nan 8.270 nan 0.000 0.433 251 W N 0.816 122.087 121.300 -0.049 0.000 2.525 251 W HA -0.030 4.687 4.660 0.095 0.000 0.259 251 W C 0.972 177.468 176.519 -0.038 0.000 1.253 251 W CA 0.332 57.651 57.345 -0.044 0.000 1.262 251 W CB -0.424 29.009 29.460 -0.045 0.000 1.122 251 W HN 0.070 nan 8.180 nan 0.000 0.607 252 R N 0.797 120.780 120.500 -0.862 0.000 2.189 252 R HA 0.025 4.423 4.340 0.097 0.000 0.218 252 R C 2.307 178.434 176.300 -0.288 0.000 1.074 252 R CA 0.963 56.610 56.100 -0.756 0.000 0.991 252 R CB -0.273 29.496 30.300 -0.886 0.000 0.883 252 R HN 0.287 nan 8.270 nan 0.000 0.457 253 L N 0.264 121.341 121.223 -0.243 0.000 2.341 253 L HA 0.022 4.420 4.340 0.097 0.000 0.214 253 L C 0.603 177.440 176.870 -0.056 0.000 1.115 253 L CA 0.368 55.123 54.840 -0.142 0.000 0.820 253 L CB -0.032 41.915 42.059 -0.188 0.000 0.944 253 L HN -0.061 nan 8.230 nan 0.000 0.452 254 R N 0.934 121.421 120.500 -0.022 0.000 2.210 254 R HA 0.082 4.480 4.340 0.097 0.000 0.338 254 R C 1.009 177.335 176.300 0.045 0.000 1.062 254 R CA 0.016 56.130 56.100 0.023 0.000 0.902 254 R CB 0.621 30.958 30.300 0.062 0.000 1.050 254 R HN 0.150 nan 8.270 nan 0.000 0.461 255 R N 2.277 122.789 120.500 0.020 0.000 2.200 255 R HA -0.186 4.212 4.340 0.097 0.000 0.234 255 R C 1.371 177.687 176.300 0.027 0.000 1.127 255 R CA 1.651 57.759 56.100 0.013 0.000 0.989 255 R CB 0.202 30.490 30.300 -0.021 0.000 0.869 255 R HN 0.626 nan 8.270 nan 0.000 0.459 256 E N -0.049 120.171 120.200 0.033 0.000 2.046 256 E HA -0.151 4.257 4.350 0.097 0.000 0.190 256 E C 1.834 178.462 176.600 0.047 0.000 0.982 256 E CA 1.121 57.538 56.400 0.029 0.000 0.800 256 E CB 0.092 29.804 29.700 0.020 0.000 0.756 256 E HN 0.361 nan 8.360 nan 0.000 0.449 257 L N -0.256 121.026 121.223 0.098 0.000 2.127 257 L HA 0.057 4.455 4.340 0.097 0.000 0.203 257 L C 2.499 179.522 176.870 0.255 0.000 1.080 257 L CA 0.776 55.697 54.840 0.135 0.000 0.768 257 L CB -0.241 41.951 42.059 0.221 0.000 0.924 257 L HN 0.104 nan 8.230 nan 0.000 0.444 258 A N -0.205 122.811 122.820 0.327 0.000 1.872 258 A HA 0.130 4.508 4.320 0.097 0.000 0.214 258 A C 1.992 179.679 177.584 0.170 0.000 1.187 258 A CA 1.556 53.785 52.037 0.319 0.000 0.614 258 A CB -0.819 18.255 19.000 0.124 0.000 0.826 258 A HN 0.520 nan 8.150 nan 0.000 0.442 259 G N -3.081 105.780 108.800 0.100 0.000 2.176 259 G HA2 0.291 4.310 3.960 0.097 0.000 0.253 259 G HA3 0.291 4.310 3.960 0.097 0.000 0.253 259 G C 0.959 175.907 174.900 0.080 0.000 0.979 259 G CA 0.611 45.752 45.100 0.068 0.000 0.641 259 G HN 2.210 nan 8.290 nan 0.000 0.530 260 G N -2.051 106.800 108.800 0.085 0.000 2.316 260 G HA2 0.670 4.689 3.960 0.097 0.000 0.296 260 G HA3 0.670 4.689 3.960 0.097 0.000 0.296 260 G C 0.330 175.314 174.900 0.139 0.000 1.399 260 G CA 0.780 45.939 45.100 0.097 0.000 0.833 260 G HN 1.471 nan 8.290 nan 0.000 0.565 261 G N -0.651 108.245 108.800 0.160 0.000 2.829 261 G HA2 0.527 4.545 3.960 0.097 0.000 0.173 261 G HA3 0.527 4.545 3.960 0.097 0.000 0.173 261 G C 1.875 176.803 174.900 0.046 0.000 1.476 261 G CA 1.482 46.707 45.100 0.209 0.000 1.072 261 G HN 1.816 nan 8.290 nan 0.000 0.577 262 S N -0.438 114.982 115.700 -0.466 0.000 2.372 262 S HA -0.248 4.280 4.470 0.097 0.000 0.227 262 S C 2.374 176.833 174.600 -0.234 0.000 1.044 262 S CA 1.842 59.573 58.200 -0.782 0.000 1.050 262 S CB -0.637 61.971 63.200 -0.986 0.000 0.901 262 S HN 0.493 nan 8.310 nan 0.000 0.447 263 L N 1.173 122.314 121.223 -0.135 0.000 1.990 263 L HA -0.047 4.351 4.340 0.097 0.000 0.213 263 L C 2.555 179.324 176.870 -0.168 0.000 1.072 263 L CA 2.053 56.773 54.840 -0.199 0.000 0.755 263 L CB -0.890 40.949 42.059 -0.367 0.000 0.889 263 L HN 0.267 nan 8.230 nan 0.000 0.432 264 M N -0.971 118.600 119.600 -0.048 0.000 2.213 264 M HA -0.187 4.351 4.480 0.097 0.000 0.263 264 M C 1.932 178.229 176.300 -0.005 0.000 1.062 264 M CA 1.813 57.106 55.300 -0.012 0.000 1.105 264 M CB -1.186 31.475 32.600 0.102 0.000 1.385 264 M HN 0.458 nan 8.290 nan 0.000 0.417 265 D N -0.059 120.358 120.400 0.028 0.000 2.214 265 D HA 0.001 4.699 4.640 0.097 0.000 0.217 265 D C 1.786 178.130 176.300 0.073 0.000 0.973 265 D CA 1.016 55.058 54.000 0.070 0.000 0.880 265 D CB 0.287 41.185 40.800 0.165 0.000 1.031 265 D HN 0.424 nan 8.370 nan 0.000 0.468 266 I N -3.665 116.970 120.570 0.108 0.000 4.312 266 I HA 0.461 4.690 4.170 0.097 0.000 0.324 266 I C 1.969 178.267 176.117 0.302 0.000 1.298 266 I CA 0.145 61.625 61.300 0.301 0.000 1.231 266 I CB 0.109 38.275 38.000 0.277 0.000 1.152 266 I HN 0.010 nan 8.210 nan 0.000 0.421 267 G N 2.125 111.007 108.800 0.136 0.000 2.509 267 G HA2 -0.144 3.874 3.960 0.097 0.000 0.218 267 G HA3 -0.144 3.874 3.960 0.097 0.000 0.218 267 G C 1.594 176.555 174.900 0.102 0.000 1.124 267 G CA 0.653 45.891 45.100 0.229 0.000 0.776 267 G HN 0.522 nan 8.290 nan 0.000 0.547 268 I N -0.926 119.616 120.570 -0.047 0.000 2.454 268 I HA -0.146 4.083 4.170 0.097 0.000 0.254 268 I C 2.200 178.311 176.117 -0.010 0.000 1.156 268 I CA 0.928 62.160 61.300 -0.114 0.000 1.433 268 I CB 0.032 37.921 38.000 -0.185 0.000 1.082 268 I HN 0.220 nan 8.210 nan 0.000 0.432 269 Y N 0.932 121.347 120.300 0.193 0.000 2.114 269 Y HA -0.144 4.463 4.550 0.095 0.000 0.284 269 Y C 2.648 178.703 175.900 0.258 0.000 1.143 269 Y CA 1.813 60.087 58.100 0.289 0.000 1.135 269 Y CB -1.301 37.353 38.460 0.322 0.000 0.980 269 Y HN 0.175 nan 8.280 nan 0.000 0.499 270 G N -0.300 108.791 108.800 0.485 0.000 2.418 270 G HA2 -0.250 3.768 3.960 0.097 0.000 0.217 270 G HA3 -0.250 3.768 3.960 0.097 0.000 0.217 270 G C 1.678 176.619 174.900 0.068 0.000 1.158 270 G CA 1.064 46.296 45.100 0.220 0.000 0.771 270 G HN 0.336 nan 8.290 nan 0.000 0.545 271 L N 1.350 122.714 121.223 0.235 0.000 1.976 271 L HA -0.032 4.366 4.340 0.097 0.000 0.209 271 L C 2.318 179.176 176.870 -0.019 0.000 1.071 271 L CA 2.708 57.623 54.840 0.125 0.000 0.746 271 L CB -1.042 40.969 42.059 -0.080 0.000 0.890 271 L HN 0.296 nan 8.230 nan 0.000 0.432 272 N N -0.379 118.306 118.700 -0.026 0.000 2.043 272 N HA -0.144 4.654 4.740 0.097 0.000 0.193 272 N C 1.899 177.141 175.510 -0.446 0.000 1.037 272 N CA 1.940 54.952 53.050 -0.063 0.000 0.851 272 N CB -0.801 37.781 38.487 0.157 0.000 1.027 272 N HN 0.480 nan 8.380 nan 0.000 0.422 273 G N -0.786 107.630 108.800 -0.639 0.000 2.586 273 G HA2 -0.317 3.701 3.960 0.097 0.000 0.218 273 G HA3 -0.317 3.701 3.960 0.097 0.000 0.218 273 G C 1.490 175.764 174.900 -1.044 0.000 1.216 273 G CA 1.774 46.080 45.100 -1.322 0.000 0.786 273 G HN 0.407 nan 8.290 nan 0.000 0.583 274 T N 0.617 114.774 114.554 -0.661 0.000 2.714 274 T HA -0.189 4.219 4.350 0.097 0.000 0.268 274 T C 2.441 176.916 174.700 -0.375 0.000 1.036 274 T CA 1.645 63.483 62.100 -0.437 0.000 1.148 274 T CB -0.186 68.581 68.868 -0.170 0.000 0.856 274 T HN 0.332 nan 8.240 nan 0.000 0.462 275 R N 0.150 120.493 120.500 -0.261 0.000 2.062 275 R HA -0.055 4.343 4.340 0.097 0.000 0.229 275 R C 2.514 178.622 176.300 -0.320 0.000 1.128 275 R CA 1.692 57.736 56.100 -0.092 0.000 0.960 275 R CB -0.425 29.959 30.300 0.139 0.000 0.855 275 R HN 0.675 nan 8.270 nan 0.000 0.432 276 Y N -0.477 119.726 120.300 -0.161 0.000 2.475 276 Y HA 0.144 4.753 4.550 0.097 0.000 0.289 276 Y C 1.700 177.404 175.900 -0.326 0.000 1.121 276 Y CA 0.118 58.080 58.100 -0.229 0.000 1.257 276 Y CB -0.741 37.677 38.460 -0.069 0.000 1.026 276 Y HN -0.095 nan 8.280 nan 0.000 0.555 277 L N -0.044 121.107 121.223 -0.119 0.000 2.044 277 L HA -0.120 4.278 4.340 0.097 0.000 0.205 277 L C 2.422 179.150 176.870 -0.236 0.000 1.075 277 L CA 1.191 55.971 54.840 -0.100 0.000 0.747 277 L CB -0.507 41.434 42.059 -0.196 0.000 0.903 277 L HN 0.267 nan 8.230 nan 0.000 0.435 278 L N -0.372 120.624 121.223 -0.378 0.000 2.109 278 L HA -0.023 4.375 4.340 0.097 0.000 0.207 278 L C 1.366 177.991 176.870 -0.409 0.000 1.086 278 L CA 0.891 55.478 54.840 -0.421 0.000 0.760 278 L CB -0.702 40.971 42.059 -0.644 0.000 0.910 278 L HN 0.559 nan 8.230 nan 0.000 0.437 279 G N 1.069 109.479 108.800 -0.649 0.000 2.212 279 G HA2 -0.234 3.785 3.960 0.097 0.000 0.255 279 G HA3 -0.234 3.785 3.960 0.097 0.000 0.255 279 G C -0.038 174.480 174.900 -0.636 0.000 1.062 279 G CA 0.494 45.039 45.100 -0.926 0.000 0.815 279 G HN 0.583 nan 8.290 nan 0.000 0.497 280 E N -1.733 118.172 120.200 -0.492 0.000 2.429 280 E HA 0.636 5.044 4.350 0.097 0.000 0.280 280 E C -1.322 175.520 176.600 0.403 0.000 1.068 280 E CA -1.266 55.215 56.400 0.135 0.000 0.837 280 E CB 0.875 30.670 29.700 0.159 0.000 1.357 280 E HN -0.023 nan 8.360 nan 0.000 0.455 281 E N 1.142 121.568 120.200 0.377 0.000 2.222 281 E HA 0.399 4.807 4.350 0.097 0.000 0.272 281 E C -2.270 174.126 176.600 -0.341 0.000 0.982 281 E CA -2.205 54.303 56.400 0.180 0.000 0.842 281 E CB 1.380 31.187 29.700 0.177 0.000 1.144 281 E HN 0.344 nan 8.360 nan 0.000 0.397 282 P HA 0.171 nan 4.420 nan 0.000 0.275 282 P C 0.577 177.469 177.300 -0.680 0.000 1.227 282 P CA 0.028 62.372 63.100 -1.260 0.000 0.781 282 P CB 0.676 31.799 31.700 -0.962 0.000 0.906 283 I N -1.471 118.774 120.570 -0.541 0.000 4.057 283 I HA 0.420 4.648 4.170 0.097 0.000 0.334 283 I C 0.479 176.397 176.117 -0.332 0.000 1.308 283 I CA 0.174 61.243 61.300 -0.385 0.000 1.125 283 I CB 0.376 38.235 38.000 -0.234 0.000 1.034 283 I HN 0.260 nan 8.210 nan 0.000 0.401 284 E N 1.491 121.503 120.200 -0.313 0.000 2.390 284 E HA 0.591 4.999 4.350 0.097 0.000 0.280 284 E C -1.546 174.953 176.600 -0.168 0.000 0.992 284 E CA -0.803 55.474 56.400 -0.204 0.000 0.790 284 E CB 3.123 32.747 29.700 -0.127 0.000 1.248 284 E HN 0.098 nan 8.360 nan 0.000 0.447 285 V N -0.024 119.830 119.914 -0.100 0.000 3.012 285 V HA 0.781 4.959 4.120 0.097 0.000 0.307 285 V C -1.252 174.853 176.094 0.019 0.000 1.166 285 V CA -0.820 61.461 62.300 -0.031 0.000 0.974 285 V CB 1.963 33.760 31.823 -0.042 0.000 1.040 285 V HN 0.746 nan 8.190 nan 0.000 0.428 286 R N 1.802 122.344 120.500 0.070 0.000 2.808 286 R HA 0.993 5.391 4.340 0.097 0.000 0.272 286 R C -0.815 175.573 176.300 0.147 0.000 0.995 286 R CA -0.284 55.868 56.100 0.087 0.000 0.917 286 R CB 2.413 32.755 30.300 0.069 0.000 1.217 286 R HN 1.462 nan 8.270 nan 0.000 0.471 287 A N 1.165 124.082 122.820 0.162 0.000 2.599 287 A HA 0.535 4.913 4.320 0.097 0.000 0.294 287 A C -2.294 175.442 177.584 0.253 0.000 1.055 287 A CA -0.570 51.599 52.037 0.221 0.000 0.683 287 A CB 1.499 20.628 19.000 0.216 0.000 1.278 287 A HN 0.657 nan 8.150 nan 0.000 0.412 288 Y N 0.335 120.713 120.300 0.131 0.000 2.492 288 Y HA 0.769 5.377 4.550 0.097 0.000 0.346 288 Y C -0.199 175.784 175.900 0.138 0.000 0.997 288 Y CA 0.026 58.194 58.100 0.113 0.000 1.025 288 Y CB 2.186 40.696 38.460 0.083 0.000 1.263 288 Y HN 1.061 nan 8.280 nan 0.000 0.454 289 T N 4.538 118.667 114.554 -0.708 0.000 2.901 289 T HA 0.666 5.074 4.350 0.097 0.000 0.293 289 T C -2.418 171.874 174.700 -0.679 0.000 1.084 289 T CA -0.335 61.472 62.100 -0.488 0.000 1.008 289 T CB 1.183 69.945 68.868 -0.178 0.000 1.170 289 T HN 0.665 nan 8.240 nan 0.000 0.509 290 Y N 0.814 120.858 120.300 -0.426 0.000 2.521 290 Y HA 0.553 5.161 4.550 0.097 0.000 0.326 290 Y C -1.577 174.221 175.900 -0.169 0.000 1.176 290 Y CA -0.563 57.376 58.100 -0.269 0.000 1.079 290 Y CB 1.522 39.896 38.460 -0.145 0.000 1.341 290 Y HN 0.743 nan 8.280 nan 0.000 0.456 291 S N 3.468 118.623 115.700 -0.908 0.000 2.546 291 S HA 0.239 4.767 4.470 0.097 0.000 0.274 291 S C -1.901 172.293 174.600 -0.677 0.000 1.121 291 S CA -0.923 56.948 58.200 -0.548 0.000 0.887 291 S CB 1.716 64.735 63.200 -0.302 0.000 1.094 291 S HN 0.691 nan 8.310 nan 0.000 0.474 292 D N 3.224 123.555 120.400 -0.115 0.000 2.363 292 D HA 0.154 4.852 4.640 0.097 0.000 0.263 292 D C -0.962 175.342 176.300 0.006 0.000 1.258 292 D CA -1.686 52.337 54.000 0.040 0.000 0.907 292 D CB 0.856 41.769 40.800 0.188 0.000 1.107 292 D HN 0.113 nan 8.370 nan 0.000 0.495 293 P HA -0.149 nan 4.420 nan 0.000 0.223 293 P C 0.360 177.667 177.300 0.012 0.000 1.144 293 P CA 0.762 63.844 63.100 -0.029 0.000 0.783 293 P CB 0.389 32.072 31.700 -0.029 0.000 0.771 294 N N -0.494 118.228 118.700 0.036 0.000 2.424 294 N HA -0.030 4.768 4.740 0.097 0.000 0.178 294 N C 0.617 176.141 175.510 0.022 0.000 1.060 294 N CA 0.422 53.489 53.050 0.030 0.000 0.901 294 N CB -0.276 38.235 38.487 0.040 0.000 0.979 294 N HN 0.212 nan 8.380 nan 0.000 0.451 295 D N 2.006 122.437 120.400 0.052 0.000 2.371 295 D HA -0.032 4.666 4.640 0.097 0.000 0.256 295 D C 1.028 177.277 176.300 -0.086 0.000 1.193 295 D CA 0.017 54.025 54.000 0.013 0.000 0.881 295 D CB 1.171 42.062 40.800 0.151 0.000 1.143 295 D HN 0.340 nan 8.370 nan 0.000 0.473 296 E N 3.492 123.610 120.200 -0.136 0.000 2.268 296 E HA -0.177 4.231 4.350 0.097 0.000 0.195 296 E C 1.394 177.832 176.600 -0.270 0.000 0.995 296 E CA 0.578 56.885 56.400 -0.155 0.000 0.836 296 E CB 0.031 29.657 29.700 -0.124 0.000 0.763 296 E HN 0.401 nan 8.360 nan 0.000 0.491 297 R N 0.078 120.276 120.500 -0.504 0.000 2.120 297 R HA -0.054 4.344 4.340 0.097 0.000 0.234 297 R C 0.528 176.361 176.300 -0.780 0.000 1.123 297 R CA 1.209 56.834 56.100 -0.791 0.000 0.975 297 R CB -0.136 29.400 30.300 -1.272 0.000 0.866 297 R HN 0.241 nan 8.270 nan 0.000 0.446 298 F N -0.554 119.374 119.950 -0.036 0.000 2.837 298 F HA 0.189 4.774 4.527 0.096 0.000 0.298 298 F C 1.365 177.133 175.800 -0.053 0.000 1.161 298 F CA -0.618 57.363 58.000 -0.031 0.000 1.353 298 F CB 0.047 39.038 39.000 -0.016 0.000 0.951 298 F HN -0.282 nan 8.300 nan 0.000 0.508 299 V N -0.199 119.719 119.914 0.007 0.000 2.343 299 V HA -0.240 3.938 4.120 0.097 0.000 0.247 299 V C 1.998 178.092 176.094 -0.001 0.000 1.051 299 V CA 2.137 64.433 62.300 -0.007 0.000 1.036 299 V CB -0.283 31.518 31.823 -0.037 0.000 0.654 299 V HN 0.423 nan 8.190 nan 0.000 0.451 300 E N -0.444 119.757 120.200 0.002 0.000 2.134 300 E HA 0.090 4.498 4.350 0.097 0.000 0.194 300 E C 0.759 177.360 176.600 0.002 0.000 0.937 300 E CA 0.546 56.941 56.400 -0.008 0.000 0.874 300 E CB 0.444 30.136 29.700 -0.014 0.000 0.853 300 E HN 0.524 nan 8.360 nan 0.000 0.471 301 V N 1.186 121.131 119.914 0.052 0.000 2.904 301 V HA 0.217 4.395 4.120 0.097 0.000 0.305 301 V C 0.044 176.227 176.094 0.149 0.000 1.067 301 V CA -1.010 61.339 62.300 0.080 0.000 1.044 301 V CB 1.398 33.306 31.823 0.142 0.000 1.050 301 V HN 0.144 nan 8.190 nan 0.000 0.475 302 E N 1.809 122.047 120.200 0.062 0.000 2.343 302 E HA 0.145 4.553 4.350 0.097 0.000 0.269 302 E C -0.074 176.474 176.600 -0.087 0.000 1.047 302 E CA -0.038 56.349 56.400 -0.022 0.000 0.874 302 E CB 1.777 31.437 29.700 -0.067 0.000 1.033 302 E HN 0.843 nan 8.360 nan 0.000 0.409 303 D N 3.200 123.316 120.400 -0.473 0.000 2.154 303 D HA -0.041 4.657 4.640 0.097 0.000 0.211 303 D C -0.092 175.951 176.300 -0.428 0.000 0.977 303 D CA 1.031 54.500 54.000 -0.885 0.000 0.869 303 D CB 0.420 40.130 40.800 -1.815 0.000 1.022 303 D HN 0.414 nan 8.370 nan 0.000 0.461 304 R N -0.396 119.933 120.500 -0.284 0.000 2.740 304 R HA 0.694 5.092 4.340 0.097 0.000 0.282 304 R C -0.998 175.280 176.300 -0.038 0.000 0.969 304 R CA -0.784 55.245 56.100 -0.118 0.000 0.918 304 R CB 2.647 32.917 30.300 -0.049 0.000 1.175 304 R HN 0.208 nan 8.270 nan 0.000 0.464 305 I N 2.398 123.004 120.570 0.059 0.000 2.787 305 I HA 0.428 4.656 4.170 0.097 0.000 0.294 305 I C -1.675 174.611 176.117 0.282 0.000 1.365 305 I CA -0.747 60.638 61.300 0.141 0.000 1.029 305 I CB 1.903 39.997 38.000 0.157 0.000 1.313 305 I HN 0.586 nan 8.210 nan 0.000 0.431 306 I N 6.728 127.459 120.570 0.269 0.000 2.436 306 I HA 0.411 4.639 4.170 0.097 0.000 0.289 306 I C -1.446 174.852 176.117 0.302 0.000 1.010 306 I CA -0.398 61.016 61.300 0.189 0.000 1.098 306 I CB 1.458 39.520 38.000 0.102 0.000 1.266 306 I HN 0.591 nan 8.210 nan 0.000 0.434 307 W N 6.355 127.685 121.300 0.050 0.000 2.736 307 W HA 0.663 5.381 4.660 0.096 0.000 0.335 307 W C -1.170 175.385 176.519 0.060 0.000 1.059 307 W CA -0.746 56.623 57.345 0.040 0.000 1.226 307 W CB 0.860 30.318 29.460 -0.004 0.000 1.416 307 W HN 0.334 nan 8.180 nan 0.000 0.505 308 Q N 4.694 124.610 119.800 0.193 0.000 2.337 308 Q HA 0.577 4.975 4.340 0.097 0.000 0.266 308 Q C -1.283 174.810 176.000 0.155 0.000 1.023 308 Q CA -0.480 55.396 55.803 0.121 0.000 0.829 308 Q CB 1.830 30.615 28.738 0.077 0.000 1.306 308 Q HN 0.933 nan 8.270 nan 0.000 0.449 309 M N 2.546 122.243 119.600 0.162 0.000 2.619 309 M HA 0.578 5.116 4.480 0.097 0.000 0.297 309 M C -0.645 175.741 176.300 0.143 0.000 1.229 309 M CA -0.885 54.485 55.300 0.117 0.000 0.860 309 M CB 3.161 35.845 32.600 0.141 0.000 1.741 309 M HN 0.529 nan 8.290 nan 0.000 0.462 310 R N 0.763 121.264 120.500 0.002 0.000 2.750 310 R HA 0.790 5.188 4.340 0.097 0.000 0.281 310 R C -2.053 174.212 176.300 -0.059 0.000 0.972 310 R CA -0.329 55.825 56.100 0.090 0.000 0.912 310 R CB 1.659 31.969 30.300 0.018 0.000 1.187 310 R HN 0.531 nan 8.270 nan 0.000 0.464 311 F N 1.484 121.406 119.950 -0.047 0.000 2.556 311 F HA 0.449 5.034 4.527 0.096 0.000 0.327 311 F C 1.406 177.179 175.800 -0.045 0.000 1.059 311 F CA -1.232 56.736 58.000 -0.052 0.000 0.953 311 F CB 1.465 40.431 39.000 -0.056 0.000 1.227 311 F HN 0.559 nan 8.300 nan 0.000 0.478 312 R N 0.787 121.352 120.500 0.108 0.000 2.105 312 R HA -0.163 4.236 4.340 0.097 0.000 0.239 312 R C 2.112 178.452 176.300 0.066 0.000 1.135 312 R CA 2.118 58.251 56.100 0.054 0.000 0.967 312 R CB -0.590 29.732 30.300 0.037 0.000 0.861 312 R HN 0.732 nan 8.270 nan 0.000 0.442 313 S N -1.816 113.939 115.700 0.093 0.000 2.419 313 S HA -0.010 4.518 4.470 0.097 0.000 0.235 313 S C 1.600 176.221 174.600 0.035 0.000 1.019 313 S CA 1.176 59.404 58.200 0.046 0.000 0.982 313 S CB -0.266 62.945 63.200 0.018 0.000 0.789 313 S HN 0.660 nan 8.310 nan 0.000 0.490 314 G N 0.342 109.180 108.800 0.063 0.000 2.211 314 G HA2 0.034 4.052 3.960 0.097 0.000 0.201 314 G HA3 0.034 4.052 3.960 0.097 0.000 0.201 314 G C 0.227 175.154 174.900 0.046 0.000 0.997 314 G CA -0.061 45.066 45.100 0.044 0.000 0.652 314 G HN 1.272 nan 8.290 nan 0.000 0.500 315 A N 0.351 123.195 122.820 0.040 0.000 2.425 315 A HA 0.724 5.102 4.320 0.097 0.000 0.242 315 A C 0.370 177.996 177.584 0.070 0.000 1.077 315 A CA 0.417 52.445 52.037 -0.015 0.000 0.781 315 A CB 0.344 19.246 19.000 -0.163 0.000 1.020 315 A HN 0.890 nan 8.150 nan 0.000 0.494 316 L N 1.172 122.412 121.223 0.029 0.000 2.341 316 L HA 0.699 5.098 4.340 0.097 0.000 0.267 316 L C 0.273 177.173 176.870 0.051 0.000 1.009 316 L CA -0.518 54.377 54.840 0.091 0.000 0.819 316 L CB 2.355 44.453 42.059 0.065 0.000 1.323 316 L HN 0.903 nan 8.230 nan 0.000 0.425 317 S N -0.437 115.332 115.700 0.116 0.000 2.564 317 S HA 0.740 5.269 4.470 0.097 0.000 0.274 317 S C -1.250 173.395 174.600 0.075 0.000 1.124 317 S CA -0.812 57.416 58.200 0.045 0.000 0.869 317 S CB 1.901 65.130 63.200 0.048 0.000 1.105 317 S HN 0.813 nan 8.310 nan 0.000 0.472 318 H N -0.994 117.987 119.070 -0.148 0.000 3.017 318 H HA 0.806 5.420 4.556 0.097 0.000 0.340 318 H C -0.343 174.749 175.328 -0.393 0.000 1.014 318 H CA -0.667 55.235 56.048 -0.244 0.000 1.341 318 H CB 1.036 30.705 29.762 -0.156 0.000 1.739 318 H HN 0.999 nan 8.280 nan 0.000 0.506 319 G N 1.135 109.460 108.800 -0.791 0.000 2.725 319 G HA2 0.841 4.859 3.960 0.097 0.000 0.288 319 G HA3 0.841 4.859 3.960 0.097 0.000 0.288 319 G C -1.578 172.517 174.900 -1.341 0.000 1.399 319 G CA -0.727 43.781 45.100 -0.987 0.000 0.859 319 G HN 1.101 nan 8.290 nan 0.000 0.479 320 A N -0.630 121.633 122.820 -0.928 0.000 2.610 320 A HA 0.910 5.288 4.320 0.097 0.000 0.291 320 A C -0.364 177.195 177.584 -0.041 0.000 1.086 320 A CA 0.149 51.890 52.037 -0.493 0.000 0.677 320 A CB 1.313 20.196 19.000 -0.194 0.000 1.278 320 A HN 2.107 nan 8.150 nan 0.000 0.414 321 S N -0.225 115.595 115.700 0.199 0.000 2.599 321 S HA 0.923 5.451 4.470 0.097 0.000 0.287 321 S C -0.439 174.153 174.600 -0.012 0.000 1.105 321 S CA -0.133 58.144 58.200 0.127 0.000 0.899 321 S CB 1.649 64.950 63.200 0.169 0.000 1.100 321 S HN 2.221 nan 8.310 nan 0.000 0.482 322 S N 0.050 115.702 115.700 -0.081 0.000 2.537 322 S HA 0.614 5.142 4.470 0.097 0.000 0.270 322 S C -1.517 173.053 174.600 -0.050 0.000 1.142 322 S CA -0.521 57.618 58.200 -0.102 0.000 0.870 322 S CB 1.032 64.220 63.200 -0.021 0.000 1.112 322 S HN 0.699 nan 8.310 nan 0.000 0.466 323 Y N 1.896 122.189 120.300 -0.011 0.000 2.445 323 Y HA 0.284 4.892 4.550 0.096 0.000 0.247 323 Y C 2.175 178.170 175.900 0.157 0.000 1.129 323 Y CA 0.371 58.529 58.100 0.097 0.000 1.251 323 Y CB 0.478 39.081 38.460 0.239 0.000 1.176 323 Y HN 0.765 nan 8.280 nan 0.000 0.522 324 S N -1.724 114.111 115.700 0.226 0.000 2.539 324 S HA 0.171 4.699 4.470 0.097 0.000 0.221 324 S C 0.635 175.311 174.600 0.126 0.000 0.987 324 S CA 0.015 58.338 58.200 0.205 0.000 0.929 324 S CB -0.387 62.919 63.200 0.177 0.000 0.832 324 S HN 0.185 nan 8.310 nan 0.000 0.492 325 T N -0.817 113.796 114.554 0.099 0.000 2.887 325 T HA 0.584 4.993 4.350 0.097 0.000 0.288 325 T C -0.136 174.600 174.700 0.060 0.000 1.021 325 T CA -0.528 61.611 62.100 0.064 0.000 1.000 325 T CB 1.527 70.418 68.868 0.039 0.000 1.034 325 T HN 0.029 nan 8.240 nan 0.000 0.467 326 T N 1.356 115.935 114.554 0.042 0.000 2.701 326 T HA 0.245 4.653 4.350 0.097 0.000 0.303 326 T C 0.371 175.079 174.700 0.013 0.000 1.030 326 T CA -0.134 61.985 62.100 0.031 0.000 1.010 326 T CB -0.334 68.547 68.868 0.022 0.000 1.007 326 T HN 0.863 nan 8.240 nan 0.000 0.532 327 T N 3.826 118.381 114.554 0.002 0.000 2.525 327 T HA 0.106 4.514 4.350 0.097 0.000 0.239 327 T C -0.191 174.483 174.700 -0.043 0.000 1.047 327 T CA 0.562 62.647 62.100 -0.025 0.000 1.215 327 T CB -0.635 68.213 68.868 -0.032 0.000 1.025 327 T HN 0.651 nan 8.240 nan 0.000 0.487 328 T N 2.946 117.465 114.554 -0.059 0.000 3.109 328 T HA 0.471 4.879 4.350 0.097 0.000 0.311 328 T C -0.440 174.187 174.700 -0.122 0.000 1.011 328 T CA -0.697 61.357 62.100 -0.077 0.000 1.026 328 T CB 1.655 70.494 68.868 -0.048 0.000 1.047 328 T HN 0.416 nan 8.240 nan 0.000 0.448 329 S N 3.065 118.655 115.700 -0.183 0.000 2.496 329 S HA 0.534 5.063 4.470 0.097 0.000 0.221 329 S C -0.814 173.561 174.600 -0.374 0.000 1.260 329 S CA -0.721 57.295 58.200 -0.307 0.000 1.181 329 S CB 0.183 63.169 63.200 -0.356 0.000 1.136 329 S HN 0.670 nan 8.310 nan 0.000 0.467 330 R N 3.693 123.992 120.500 -0.336 0.000 2.502 330 R HA 0.566 4.964 4.340 0.097 0.000 0.298 330 R C -1.833 174.406 176.300 -0.101 0.000 1.018 330 R CA -0.416 55.535 56.100 -0.249 0.000 0.899 330 R CB 0.611 30.841 30.300 -0.116 0.000 1.181 330 R HN 0.378 nan 8.270 nan 0.000 0.444 331 F N 1.073 120.986 119.950 -0.063 0.000 2.492 331 F HA 0.548 5.133 4.527 0.097 0.000 0.327 331 F C 0.346 176.096 175.800 -0.083 0.000 1.079 331 F CA -1.044 56.908 58.000 -0.079 0.000 0.967 331 F CB 2.298 41.264 39.000 -0.056 0.000 1.169 331 F HN 0.336 nan 8.300 nan 0.000 0.472 332 S N 1.775 117.531 115.700 0.095 0.000 2.672 332 S HA 0.758 5.286 4.470 0.097 0.000 0.291 332 S C -1.730 172.841 174.600 -0.049 0.000 1.145 332 S CA -0.464 57.739 58.200 0.005 0.000 1.013 332 S CB 0.954 64.136 63.200 -0.031 0.000 1.017 332 S HN 0.335 nan 8.310 nan 0.000 0.487 333 V N 5.705 125.593 119.914 -0.043 0.000 2.444 333 V HA 0.501 4.679 4.120 0.097 0.000 0.294 333 V C -0.429 175.629 176.094 -0.060 0.000 1.022 333 V CA -0.673 61.580 62.300 -0.079 0.000 0.850 333 V CB 1.493 33.265 31.823 -0.085 0.000 0.992 333 V HN 0.868 nan 8.190 nan 0.000 0.426 334 Q N 2.476 122.237 119.800 -0.065 0.000 2.293 334 Q HA 0.714 5.112 4.340 0.097 0.000 0.261 334 Q C 0.285 176.253 176.000 -0.052 0.000 0.960 334 Q CA -0.296 55.479 55.803 -0.046 0.000 0.882 334 Q CB 2.514 31.232 28.738 -0.033 0.000 1.275 334 Q HN 0.933 nan 8.270 nan 0.000 0.445 335 G N 0.711 109.486 108.800 -0.042 0.000 3.108 335 G HA2 0.291 4.309 3.960 0.097 0.000 0.268 335 G HA3 0.291 4.309 3.960 0.097 0.000 0.268 335 G C -0.445 174.437 174.900 -0.030 0.000 1.361 335 G CA -0.690 44.385 45.100 -0.042 0.000 1.047 335 G HN 0.716 nan 8.290 nan 0.000 0.540 336 D N -1.517 118.866 120.400 -0.028 0.000 2.339 336 D HA 0.105 4.803 4.640 0.097 0.000 0.217 336 D C 1.217 177.505 176.300 -0.019 0.000 1.050 336 D CA 0.382 54.369 54.000 -0.021 0.000 0.856 336 D CB 0.706 41.494 40.800 -0.020 0.000 0.922 336 D HN 0.394 nan 8.370 nan 0.000 0.518 337 K N -0.602 119.785 120.400 -0.021 0.000 2.424 337 K HA 0.550 4.928 4.320 0.097 0.000 0.198 337 K C 0.309 176.898 176.600 -0.018 0.000 1.190 337 K CA 0.447 56.722 56.287 -0.020 0.000 0.935 337 K CB 1.268 33.754 32.500 -0.024 0.000 1.087 337 K HN 0.139 nan 8.250 nan 0.000 0.524 338 A N 0.428 123.237 122.820 -0.018 0.000 2.586 338 A HA 0.582 4.960 4.320 0.097 0.000 0.290 338 A C -1.670 175.905 177.584 -0.015 0.000 1.086 338 A CA -0.650 51.380 52.037 -0.013 0.000 0.665 338 A CB 1.370 20.361 19.000 -0.015 0.000 1.279 338 A HN -0.119 nan 8.150 nan 0.000 0.423 339 V N 0.770 120.679 119.914 -0.009 0.000 2.604 339 V HA 0.625 4.803 4.120 0.097 0.000 0.305 339 V C -0.781 175.309 176.094 -0.006 0.000 1.043 339 V CA -0.523 61.770 62.300 -0.011 0.000 0.888 339 V CB 1.456 33.275 31.823 -0.007 0.000 0.995 339 V HN 0.952 nan 8.190 nan 0.000 0.429 340 L N 5.523 126.741 121.223 -0.008 0.000 2.295 340 L HA 0.750 5.148 4.340 0.097 0.000 0.285 340 L C -0.966 175.911 176.870 0.012 0.000 1.035 340 L CA -0.228 54.614 54.840 0.003 0.000 0.806 340 L CB 1.402 43.464 42.059 0.004 0.000 1.214 340 L HN 0.632 nan 8.230 nan 0.000 0.426 341 L N 6.035 127.267 121.223 0.015 0.000 2.349 341 L HA 0.616 5.014 4.340 0.097 0.000 0.278 341 L C -1.119 175.761 176.870 0.017 0.000 0.996 341 L CA -0.264 54.585 54.840 0.015 0.000 0.825 341 L CB 1.506 43.566 42.059 0.001 0.000 1.243 341 L HN 0.693 nan 8.230 nan 0.000 0.412 342 M N 5.018 124.634 119.600 0.027 0.000 2.044 342 M HA 0.419 4.958 4.480 0.097 0.000 0.333 342 M C -1.245 175.001 176.300 -0.090 0.000 1.004 342 M CA -0.320 54.979 55.300 -0.002 0.000 0.954 342 M CB 1.165 33.808 32.600 0.072 0.000 1.468 342 M HN 0.498 nan 8.290 nan 0.000 0.414 343 D N 4.988 125.338 120.400 -0.083 0.000 2.419 343 D HA 0.374 5.072 4.640 0.097 0.000 0.219 343 D C -2.842 173.412 176.300 -0.077 0.000 1.349 343 D CA -1.139 52.797 54.000 -0.107 0.000 0.964 343 D CB 2.080 42.830 40.800 -0.082 0.000 1.463 343 D HN 0.141 nan 8.370 nan 0.000 0.573 344 P HA 0.289 nan 4.420 nan 0.000 0.267 344 P C -0.222 176.969 177.300 -0.181 0.000 1.200 344 P CA -0.094 62.921 63.100 -0.141 0.000 0.772 344 P CB 1.286 32.922 31.700 -0.107 0.000 0.855 345 A N 1.976 124.603 122.820 -0.322 0.000 1.944 345 A HA 0.112 4.490 4.320 0.097 0.000 0.207 345 A C 1.035 178.430 177.584 -0.314 0.000 1.265 345 A CA 1.323 53.106 52.037 -0.424 0.000 0.712 345 A CB -0.531 17.817 19.000 -1.086 0.000 0.915 345 A HN 0.531 nan 8.150 nan 0.000 0.470 346 T N -2.263 112.060 114.554 -0.384 0.000 3.624 346 T HA 0.541 4.949 4.350 0.097 0.000 0.244 346 T C 0.387 174.893 174.700 -0.323 0.000 1.063 346 T CA 0.242 62.187 62.100 -0.259 0.000 1.252 346 T CB 0.119 68.819 68.868 -0.280 0.000 1.021 346 T HN 0.507 nan 8.240 nan 0.000 0.590 347 G N 0.038 108.689 108.800 -0.248 0.000 2.557 347 G HA2 0.473 4.491 3.960 0.097 0.000 0.292 347 G HA3 0.473 4.491 3.960 0.097 0.000 0.292 347 G C 0.051 174.838 174.900 -0.188 0.000 1.237 347 G CA -0.749 44.181 45.100 -0.283 0.000 0.978 347 G HN 0.258 nan 8.290 nan 0.000 0.498 348 Y N -0.827 119.302 120.300 -0.284 0.000 2.286 348 Y HA 0.149 4.762 4.550 0.105 0.000 0.293 348 Y C 0.539 176.122 175.900 -0.529 0.000 1.124 348 Y CA 0.214 58.036 58.100 -0.463 0.000 1.178 348 Y CB -0.438 37.507 38.460 -0.859 0.000 1.010 348 Y HN 0.415 nan 8.280 nan 0.000 0.536 349 Y N -2.722 117.722 120.300 0.239 0.000 2.669 349 Y HA 0.410 5.015 4.550 0.092 0.000 0.335 349 Y C 0.442 176.379 175.900 0.062 0.000 1.116 349 Y CA -2.346 55.839 58.100 0.141 0.000 1.081 349 Y CB 0.392 38.940 38.460 0.148 0.000 1.297 349 Y HN -0.313 nan 8.280 nan 0.000 0.484 350 Q N -0.253 119.682 119.800 0.224 0.000 2.461 350 Q HA -0.226 4.172 4.340 0.097 0.000 0.273 350 Q C -0.955 175.073 176.000 0.047 0.000 1.163 350 Q CA 0.461 56.329 55.803 0.109 0.000 0.929 350 Q CB -1.706 27.095 28.738 0.105 0.000 1.334 350 Q HN 0.770 nan 8.270 nan 0.000 0.499 351 N N 0.528 119.248 118.700 0.033 0.000 2.453 351 N HA 0.373 5.171 4.740 0.097 0.000 0.253 351 N C 0.018 175.527 175.510 -0.003 0.000 1.252 351 N CA 0.068 53.114 53.050 -0.008 0.000 0.917 351 N CB 0.701 39.181 38.487 -0.012 0.000 1.117 351 N HN 0.246 nan 8.380 nan 0.000 0.442 352 L N 2.116 123.328 121.223 -0.018 0.000 2.482 352 L HA 0.596 4.994 4.340 0.097 0.000 0.263 352 L C -1.066 175.798 176.870 -0.011 0.000 0.957 352 L CA -0.690 54.144 54.840 -0.010 0.000 0.836 352 L CB 1.584 43.636 42.059 -0.012 0.000 1.324 352 L HN 0.535 nan 8.230 nan 0.000 0.406 353 I N 0.494 121.065 120.570 0.001 0.000 2.689 353 I HA 0.887 5.115 4.170 0.097 0.000 0.299 353 I C -1.024 175.098 176.117 0.008 0.000 1.059 353 I CA -0.511 60.793 61.300 0.007 0.000 1.055 353 I CB 2.285 40.296 38.000 0.018 0.000 1.243 353 I HN 0.618 nan 8.210 nan 0.000 0.425 354 S N 3.680 119.385 115.700 0.009 0.000 2.548 354 S HA 0.662 5.190 4.470 0.097 0.000 0.276 354 S C -1.236 173.371 174.600 0.012 0.000 1.129 354 S CA -0.452 57.754 58.200 0.010 0.000 0.931 354 S CB 1.947 65.152 63.200 0.008 0.000 1.068 354 S HN 0.551 nan 8.310 nan 0.000 0.480 355 V N 5.589 125.511 119.914 0.013 0.000 2.328 355 V HA 0.456 4.634 4.120 0.097 0.000 0.278 355 V C -0.242 175.864 176.094 0.020 0.000 1.021 355 V CA -0.461 61.846 62.300 0.010 0.000 0.838 355 V CB 1.178 33.003 31.823 0.003 0.000 0.999 355 V HN 0.869 nan 8.190 nan 0.000 0.447 356 Q N 2.991 122.802 119.800 0.019 0.000 2.274 356 Q HA 0.787 5.185 4.340 0.097 0.000 0.260 356 Q C -0.256 175.765 176.000 0.035 0.000 0.974 356 Q CA -0.651 55.172 55.803 0.033 0.000 0.876 356 Q CB 2.497 31.249 28.738 0.023 0.000 1.297 356 Q HN 0.874 nan 8.270 nan 0.000 0.446 357 T N -1.884 112.710 114.554 0.067 0.000 2.894 357 T HA 0.456 4.864 4.350 0.097 0.000 0.309 357 T C -2.884 171.883 174.700 0.112 0.000 1.208 357 T CA -2.298 59.846 62.100 0.073 0.000 1.016 357 T CB 1.270 70.173 68.868 0.059 0.000 1.192 357 T HN 0.184 nan 8.240 nan 0.000 0.491 358 P HA 0.243 nan 4.420 nan 0.000 0.257 358 P C 1.223 178.571 177.300 0.081 0.000 1.162 358 P CA 1.783 64.921 63.100 0.063 0.000 0.762 358 P CB -0.231 31.497 31.700 0.047 0.000 0.753 359 G N 1.855 110.633 108.800 -0.036 0.000 2.179 359 G HA2 -0.216 3.802 3.960 0.097 0.000 0.260 359 G HA3 -0.216 3.802 3.960 0.097 0.000 0.260 359 G C -0.074 174.516 174.900 -0.517 0.000 0.977 359 G CA -0.044 44.908 45.100 -0.248 0.000 0.641 359 G HN 0.693 nan 8.290 nan 0.000 0.533 360 H N -0.605 118.462 119.070 -0.004 0.000 2.895 360 H HA 0.764 5.378 4.556 0.097 0.000 0.373 360 H C -0.062 175.263 175.328 -0.004 0.000 1.174 360 H CA 0.004 56.050 56.048 -0.004 0.000 1.144 360 H CB 2.178 31.938 29.762 -0.003 0.000 1.793 360 H HN 0.889 nan 8.280 nan 0.000 0.551 361 A N 2.425 125.318 122.820 0.121 0.000 2.684 361 A HA 0.328 4.706 4.320 0.097 0.000 0.289 361 A C -1.243 176.374 177.584 0.055 0.000 1.139 361 A CA -0.926 51.149 52.037 0.064 0.000 0.793 361 A CB 0.224 19.242 19.000 0.030 0.000 1.334 361 A HN 0.643 nan 8.150 nan 0.000 0.408 362 N N 2.524 121.253 118.700 0.048 0.000 2.420 362 N HA 0.275 5.073 4.740 0.097 0.000 0.249 362 N C -0.455 175.067 175.510 0.021 0.000 1.033 362 N CA 0.099 53.169 53.050 0.033 0.000 0.944 362 N CB 1.234 39.735 38.487 0.023 0.000 1.113 362 N HN 0.735 nan 8.380 nan 0.000 0.502 363 Q N 0.657 120.468 119.800 0.018 0.000 2.235 363 Q HA 0.570 4.968 4.340 0.097 0.000 0.256 363 Q C -0.488 175.518 176.000 0.011 0.000 0.951 363 Q CA -0.542 55.268 55.803 0.012 0.000 0.890 363 Q CB 1.613 30.357 28.738 0.009 0.000 1.279 363 Q HN 0.391 nan 8.270 nan 0.000 0.444 364 S N 2.639 118.345 115.700 0.009 0.000 2.548 364 S HA 0.843 5.371 4.470 0.097 0.000 0.286 364 S C -0.737 173.868 174.600 0.008 0.000 1.098 364 S CA -0.817 57.389 58.200 0.010 0.000 0.930 364 S CB 1.586 64.793 63.200 0.011 0.000 1.070 364 S HN 0.644 nan 8.310 nan 0.000 0.480 365 M N 0.174 119.779 119.600 0.009 0.000 2.853 365 M HA 0.456 4.994 4.480 0.097 0.000 0.273 365 M C -1.848 174.458 176.300 0.011 0.000 1.128 365 M CA -0.800 54.506 55.300 0.009 0.000 0.814 365 M CB 0.687 33.290 32.600 0.004 0.000 1.667 365 M HN 0.439 nan 8.290 nan 0.000 0.519 366 M N 1.829 121.439 119.600 0.016 0.000 2.245 366 M HA 0.269 4.807 4.480 0.097 0.000 0.335 366 M C -2.103 174.198 176.300 0.002 0.000 1.155 366 M CA -0.755 54.555 55.300 0.017 0.000 1.055 366 M CB -1.200 31.416 32.600 0.027 0.000 1.670 366 M HN 0.445 nan 8.290 nan 0.000 0.447 367 P HA 0.035 nan 4.420 nan 0.000 0.271 367 P C 0.521 177.790 177.300 -0.051 0.000 1.244 367 P CA -0.197 62.902 63.100 -0.001 0.000 0.793 367 P CB 0.378 32.100 31.700 0.037 0.000 0.984 368 Q N 0.036 119.758 119.800 -0.130 0.000 2.319 368 Q HA 0.098 4.496 4.340 0.097 0.000 0.202 368 Q C 0.131 175.810 176.000 -0.534 0.000 0.896 368 Q CA 1.262 56.858 55.803 -0.344 0.000 0.942 368 Q CB -0.046 28.398 28.738 -0.489 0.000 1.083 368 Q HN 0.423 nan 8.270 nan 0.000 0.510 369 F N 0.836 120.801 119.950 0.024 0.000 2.925 369 F HA 0.399 4.982 4.527 0.094 0.000 0.359 369 F C 0.757 176.575 175.800 0.029 0.000 1.038 369 F CA -0.740 57.275 58.000 0.025 0.000 1.130 369 F CB 0.863 39.878 39.000 0.025 0.000 1.093 369 F HN 0.015 nan 8.300 nan 0.000 0.561 370 I N -2.246 118.431 120.570 0.178 0.000 3.002 370 I HA 0.622 4.850 4.170 0.097 0.000 0.310 370 I C -0.836 175.328 176.117 0.078 0.000 1.087 370 I CA -1.061 60.313 61.300 0.122 0.000 1.017 370 I CB 2.681 40.747 38.000 0.111 0.000 1.226 370 I HN -0.129 nan 8.210 nan 0.000 0.443 371 M N 3.915 123.555 119.600 0.067 0.000 1.949 371 M HA 0.310 4.848 4.480 0.097 0.000 0.234 371 M C -2.123 174.204 176.300 0.045 0.000 0.855 371 M CA -1.314 54.018 55.300 0.053 0.000 0.800 371 M CB 1.689 34.321 32.600 0.054 0.000 1.697 371 M HN 0.453 nan 8.290 nan 0.000 0.357 372 P HA 0.023 nan 4.420 nan 0.000 0.234 372 P C -0.060 177.257 177.300 0.029 0.000 1.167 372 P CA 0.636 63.755 63.100 0.032 0.000 0.763 372 P CB 0.383 32.101 31.700 0.029 0.000 0.835 373 A N -0.649 122.191 122.820 0.032 0.000 2.572 373 A HA 0.426 4.804 4.320 0.097 0.000 0.295 373 A C -0.835 176.770 177.584 0.034 0.000 1.072 373 A CA -0.757 51.299 52.037 0.032 0.000 0.691 373 A CB 0.738 19.757 19.000 0.032 0.000 1.291 373 A HN -0.022 nan 8.150 nan 0.000 0.404 374 N N 0.971 119.688 118.700 0.029 0.000 2.445 374 N HA 0.149 4.947 4.740 0.097 0.000 0.264 374 N C 0.065 175.596 175.510 0.036 0.000 1.227 374 N CA -0.556 52.511 53.050 0.029 0.000 0.963 374 N CB 0.509 39.002 38.487 0.009 0.000 1.188 374 N HN 0.874 nan 8.380 nan 0.000 0.491 375 N N 1.109 119.840 118.700 0.053 0.000 2.479 375 N HA -0.103 4.695 4.740 0.097 0.000 0.257 375 N C 0.832 176.335 175.510 -0.012 0.000 1.232 375 N CA -0.128 52.954 53.050 0.052 0.000 0.920 375 N CB 0.910 39.485 38.487 0.147 0.000 1.105 375 N HN 0.717 nan 8.380 nan 0.000 0.444 376 Q N 0.789 120.519 119.800 -0.118 0.000 2.156 376 Q HA -0.251 4.147 4.340 0.097 0.000 0.211 376 Q C 1.041 176.935 176.000 -0.177 0.000 0.995 376 Q CA 1.660 57.363 55.803 -0.167 0.000 0.877 376 Q CB -0.597 27.948 28.738 -0.321 0.000 0.920 376 Q HN 0.633 nan 8.270 nan 0.000 0.416 377 F N 2.038 122.005 119.950 0.028 0.000 2.031 377 F HA -0.161 4.425 4.527 0.098 0.000 0.295 377 F C 2.831 178.528 175.800 -0.171 0.000 1.133 377 F CA 1.434 59.393 58.000 -0.069 0.000 1.188 377 F CB -1.043 37.891 39.000 -0.110 0.000 0.974 377 F HN 0.009 nan 8.300 nan 0.000 0.473 378 S N 0.275 116.000 115.700 0.042 0.000 2.359 378 S HA -0.240 4.288 4.470 0.097 0.000 0.224 378 S C 2.339 176.870 174.600 -0.116 0.000 1.035 378 S CA 1.207 59.354 58.200 -0.089 0.000 1.018 378 S CB -0.993 62.189 63.200 -0.030 0.000 0.876 378 S HN 0.389 nan 8.310 nan 0.000 0.448 379 A N 1.104 123.878 122.820 -0.078 0.000 1.940 379 A HA -0.238 4.140 4.320 0.097 0.000 0.219 379 A C 2.132 179.554 177.584 -0.269 0.000 1.176 379 A CA 1.865 53.837 52.037 -0.109 0.000 0.631 379 A CB -0.684 18.297 19.000 -0.032 0.000 0.814 379 A HN 0.580 nan 8.150 nan 0.000 0.446 380 Q N -0.481 119.148 119.800 -0.285 0.000 2.016 380 Q HA -0.108 4.290 4.340 0.097 0.000 0.200 380 Q C 2.077 177.882 176.000 -0.326 0.000 0.978 380 Q CA 1.374 56.910 55.803 -0.444 0.000 0.833 380 Q CB -0.223 28.454 28.738 -0.102 0.000 0.895 380 Q HN 0.690 nan 8.270 nan 0.000 0.427 381 L N 0.955 121.991 121.223 -0.311 0.000 1.971 381 L HA -0.252 4.146 4.340 0.097 0.000 0.215 381 L C 1.983 178.796 176.870 -0.094 0.000 1.072 381 L CA 1.464 56.105 54.840 -0.331 0.000 0.758 381 L CB -0.549 41.160 42.059 -0.585 0.000 0.889 381 L HN 0.254 nan 8.230 nan 0.000 0.433 382 D N -1.648 118.691 120.400 -0.102 0.000 2.350 382 D HA -0.176 4.522 4.640 0.097 0.000 0.216 382 D C 1.921 178.156 176.300 -0.109 0.000 0.968 382 D CA 0.727 54.701 54.000 -0.043 0.000 0.894 382 D CB -0.193 40.596 40.800 -0.018 0.000 0.909 382 D HN 0.434 nan 8.370 nan 0.000 0.520 383 H N 0.491 119.393 119.070 -0.280 0.000 2.428 383 H HA 0.035 4.648 4.556 0.095 0.000 0.296 383 H C 2.151 177.317 175.328 -0.270 0.000 1.062 383 H CA 0.475 56.330 56.048 -0.321 0.000 1.350 383 H CB 0.182 29.573 29.762 -0.618 0.000 1.403 383 H HN 0.163 nan 8.280 nan 0.000 0.533 384 L N 0.114 121.171 121.223 -0.276 0.000 2.049 384 L HA -0.051 4.347 4.340 0.097 0.000 0.203 384 L C 2.903 179.332 176.870 -0.735 0.000 1.074 384 L CA 1.016 55.636 54.840 -0.367 0.000 0.749 384 L CB -0.548 41.400 42.059 -0.186 0.000 0.907 384 L HN 0.256 nan 8.230 nan 0.000 0.439 385 A N -0.461 121.727 122.820 -1.055 0.000 1.986 385 A HA -0.297 4.081 4.320 0.097 0.000 0.220 385 A C 2.026 179.253 177.584 -0.595 0.000 1.171 385 A CA 2.177 53.414 52.037 -1.333 0.000 0.640 385 A CB -0.453 18.101 19.000 -0.743 0.000 0.811 385 A HN 0.455 nan 8.150 nan 0.000 0.451 386 E N -0.715 119.231 120.200 -0.423 0.000 2.230 386 E HA 0.200 4.608 4.350 0.097 0.000 0.192 386 E C 1.975 178.389 176.600 -0.311 0.000 0.987 386 E CA 0.958 57.168 56.400 -0.316 0.000 0.841 386 E CB -0.257 29.308 29.700 -0.225 0.000 0.783 386 E HN 0.501 nan 8.360 nan 0.000 0.481 387 A N -0.289 122.305 122.820 -0.377 0.000 1.970 387 A HA -0.025 4.353 4.320 0.097 0.000 0.216 387 A C 2.263 179.728 177.584 -0.198 0.000 1.170 387 A CA 0.999 52.866 52.037 -0.282 0.000 0.645 387 A CB -0.351 18.475 19.000 -0.290 0.000 0.816 387 A HN 0.152 nan 8.150 nan 0.000 0.447 388 V N 0.531 120.288 119.914 -0.261 0.000 2.229 388 V HA -0.261 3.918 4.120 0.097 0.000 0.243 388 V C 2.381 178.412 176.094 -0.104 0.000 1.042 388 V CA 1.997 64.186 62.300 -0.186 0.000 1.000 388 V CB -0.847 30.821 31.823 -0.258 0.000 0.637 388 V HN 0.559 nan 8.190 nan 0.000 0.446 389 I N 0.860 121.352 120.570 -0.130 0.000 2.044 389 I HA -0.335 3.893 4.170 0.097 0.000 0.234 389 I C 1.935 178.004 176.117 -0.080 0.000 1.031 389 I CA 2.369 63.613 61.300 -0.094 0.000 1.305 389 I CB -0.690 37.226 38.000 -0.139 0.000 1.026 389 I HN 0.348 nan 8.210 nan 0.000 0.392 390 N N 1.394 120.033 118.700 -0.101 0.000 2.626 390 N HA -0.112 4.686 4.740 0.097 0.000 0.193 390 N C -0.113 175.365 175.510 -0.054 0.000 1.213 390 N CA 0.243 53.249 53.050 -0.073 0.000 0.914 390 N CB -0.589 37.850 38.487 -0.080 0.000 0.994 390 N HN 0.339 nan 8.380 nan 0.000 0.447 391 N N 0.273 118.943 118.700 -0.051 0.000 2.586 391 N HA -0.239 4.559 4.740 0.097 0.000 0.282 391 N C -1.290 174.203 175.510 -0.028 0.000 1.171 391 N CA 0.733 53.768 53.050 -0.025 0.000 0.733 391 N CB -0.568 37.916 38.487 -0.007 0.000 0.910 391 N HN 0.155 nan 8.380 nan 0.000 0.548 392 K N 1.645 122.020 120.400 -0.043 0.000 2.477 392 K HA 0.651 5.029 4.320 0.097 0.000 0.255 392 K C -2.632 173.954 176.600 -0.025 0.000 0.952 392 K CA -1.750 54.515 56.287 -0.036 0.000 0.826 392 K CB 1.788 34.252 32.500 -0.059 0.000 1.331 392 K HN 0.151 nan 8.250 nan 0.000 0.437 393 P HA 0.097 nan 4.420 nan 0.000 0.279 393 P C -0.421 176.916 177.300 0.062 0.000 1.239 393 P CA -0.580 62.542 63.100 0.037 0.000 0.789 393 P CB 0.931 32.655 31.700 0.041 0.000 0.933 394 V N 1.560 121.539 119.914 0.108 0.000 2.881 394 V HA 0.291 4.469 4.120 0.097 0.000 0.303 394 V C 1.792 178.064 176.094 0.296 0.000 1.070 394 V CA -0.375 62.072 62.300 0.244 0.000 1.074 394 V CB 0.470 32.450 31.823 0.261 0.000 1.012 394 V HN 0.545 nan 8.190 nan 0.000 0.482 395 R N 1.455 122.230 120.500 0.459 0.000 2.193 395 R HA 0.093 4.492 4.340 0.097 0.000 0.213 395 R C 0.946 177.357 176.300 0.184 0.000 1.055 395 R CA 1.019 57.276 56.100 0.261 0.000 0.995 395 R CB 0.073 30.512 30.300 0.233 0.000 0.893 395 R HN 0.843 nan 8.270 nan 0.000 0.459 396 S N 2.445 118.272 115.700 0.213 0.000 2.257 396 S HA 0.290 4.819 4.470 0.097 0.000 0.191 396 S C -2.527 172.177 174.600 0.173 0.000 1.386 396 S CA -1.211 57.056 58.200 0.111 0.000 1.233 396 S CB 1.325 64.592 63.200 0.111 0.000 1.138 396 S HN 0.238 nan 8.310 nan 0.000 0.483 397 P HA 0.167 nan 4.420 nan 0.000 0.274 397 P C 1.194 178.593 177.300 0.165 0.000 1.246 397 P CA -0.132 63.064 63.100 0.160 0.000 0.795 397 P CB 0.656 32.434 31.700 0.130 0.000 1.006 398 G N 1.379 110.280 108.800 0.168 0.000 2.450 398 G HA2 -0.267 3.751 3.960 0.097 0.000 0.220 398 G HA3 -0.267 3.751 3.960 0.097 0.000 0.220 398 G C 1.227 176.208 174.900 0.136 0.000 1.130 398 G CA 0.652 45.849 45.100 0.162 0.000 0.760 398 G HN 0.447 nan 8.290 nan 0.000 0.557 399 E N 0.115 120.399 120.200 0.141 0.000 2.160 399 E HA -0.074 4.334 4.350 0.097 0.000 0.195 399 E C 2.254 178.983 176.600 0.214 0.000 0.991 399 E CA 1.244 57.755 56.400 0.186 0.000 0.810 399 E CB -0.083 29.742 29.700 0.208 0.000 0.742 399 E HN 0.553 nan 8.360 nan 0.000 0.466 400 E N -0.266 120.036 120.200 0.170 0.000 2.051 400 E HA -0.026 4.382 4.350 0.097 0.000 0.189 400 E C 2.126 178.729 176.600 0.005 0.000 0.979 400 E CA 1.424 57.872 56.400 0.080 0.000 0.803 400 E CB -0.768 28.944 29.700 0.020 0.000 0.761 400 E HN 0.195 nan 8.360 nan 0.000 0.451 401 G N 0.770 109.652 108.800 0.137 0.000 2.442 401 G HA2 -0.298 3.720 3.960 0.097 0.000 0.219 401 G HA3 -0.298 3.720 3.960 0.097 0.000 0.219 401 G C 1.691 176.647 174.900 0.093 0.000 1.141 401 G CA 1.040 46.281 45.100 0.235 0.000 0.763 401 G HN 0.330 nan 8.290 nan 0.000 0.554 402 M N -0.304 119.315 119.600 0.033 0.000 2.067 402 M HA -0.103 4.435 4.480 0.097 0.000 0.260 402 M C 2.688 178.908 176.300 -0.133 0.000 1.069 402 M CA 2.149 57.427 55.300 -0.037 0.000 1.117 402 M CB -0.124 32.456 32.600 -0.033 0.000 1.334 402 M HN 0.317 nan 8.290 nan 0.000 0.407 403 Q N 0.912 120.559 119.800 -0.255 0.000 2.112 403 Q HA -0.250 4.149 4.340 0.097 0.000 0.206 403 Q C 1.360 177.264 176.000 -0.159 0.000 0.987 403 Q CA 2.488 58.057 55.803 -0.389 0.000 0.858 403 Q CB -0.486 27.675 28.738 -0.961 0.000 0.905 403 Q HN 0.524 nan 8.270 nan 0.000 0.420 404 D N -1.098 119.242 120.400 -0.099 0.000 2.117 404 D HA -0.116 4.582 4.640 0.097 0.000 0.197 404 D C 1.884 178.150 176.300 -0.056 0.000 0.987 404 D CA 1.459 55.435 54.000 -0.040 0.000 0.829 404 D CB -0.101 40.732 40.800 0.055 0.000 0.961 404 D HN 0.205 nan 8.370 nan 0.000 0.460 405 V N 1.271 121.158 119.914 -0.045 0.000 2.343 405 V HA -0.232 3.946 4.120 0.097 0.000 0.247 405 V C 2.487 178.538 176.094 -0.072 0.000 1.051 405 V CA 1.502 63.770 62.300 -0.053 0.000 1.036 405 V CB -0.362 31.444 31.823 -0.028 0.000 0.654 405 V HN 0.147 nan 8.190 nan 0.000 0.451 406 R N -0.170 120.269 120.500 -0.102 0.000 2.070 406 R HA -0.125 4.273 4.340 0.097 0.000 0.232 406 R C 2.357 178.704 176.300 0.079 0.000 1.138 406 R CA 1.634 57.655 56.100 -0.131 0.000 0.936 406 R CB -0.648 29.376 30.300 -0.461 0.000 0.839 406 R HN 0.388 nan 8.270 nan 0.000 0.429 407 L N 0.676 122.001 121.223 0.169 0.000 2.043 407 L HA -0.236 4.162 4.340 0.097 0.000 0.212 407 L C 2.500 179.311 176.870 -0.098 0.000 1.075 407 L CA 1.347 56.252 54.840 0.109 0.000 0.752 407 L CB -0.474 41.594 42.059 0.015 0.000 0.891 407 L HN 0.240 nan 8.230 nan 0.000 0.432 408 I N -0.905 119.553 120.570 -0.187 0.000 2.252 408 I HA -0.292 3.936 4.170 0.097 0.000 0.245 408 I C 2.620 178.529 176.117 -0.346 0.000 1.102 408 I CA 1.096 62.161 61.300 -0.392 0.000 1.385 408 I CB -0.165 37.607 38.000 -0.380 0.000 1.064 408 I HN 0.283 nan 8.210 nan 0.000 0.414 409 Q N 0.738 120.472 119.800 -0.109 0.000 2.119 409 Q HA -0.113 4.285 4.340 0.097 0.000 0.201 409 Q C 2.248 178.277 176.000 0.048 0.000 0.972 409 Q CA 1.953 57.777 55.803 0.035 0.000 0.847 409 Q CB -0.326 28.438 28.738 0.043 0.000 0.903 409 Q HN 0.524 nan 8.270 nan 0.000 0.433 410 A N -0.031 122.817 122.820 0.048 0.000 1.933 410 A HA -0.167 4.211 4.320 0.097 0.000 0.218 410 A C 2.019 179.613 177.584 0.016 0.000 1.175 410 A CA 1.287 53.374 52.037 0.083 0.000 0.628 410 A CB -0.656 18.441 19.000 0.161 0.000 0.814 410 A HN 0.411 nan 8.150 nan 0.000 0.444 411 I N -1.943 118.575 120.570 -0.086 0.000 2.133 411 I HA -0.254 3.974 4.170 0.097 0.000 0.238 411 I C 2.354 178.465 176.117 -0.009 0.000 1.074 411 I CA 1.412 62.641 61.300 -0.119 0.000 1.342 411 I CB -0.609 37.178 38.000 -0.354 0.000 1.053 411 I HN 0.335 nan 8.210 nan 0.000 0.404 412 Y N 1.147 121.418 120.300 -0.048 0.000 2.181 412 Y HA -0.320 4.288 4.550 0.097 0.000 0.284 412 Y C 2.616 178.512 175.900 -0.006 0.000 1.179 412 Y CA 1.608 59.688 58.100 -0.033 0.000 1.179 412 Y CB -0.895 37.540 38.460 -0.041 0.000 0.973 412 Y HN 0.312 nan 8.280 nan 0.000 0.519 413 E N -0.305 119.994 120.200 0.166 0.000 2.051 413 E HA -0.205 4.203 4.350 0.097 0.000 0.192 413 E C 2.392 179.048 176.600 0.092 0.000 0.991 413 E CA 1.059 57.524 56.400 0.107 0.000 0.799 413 E CB -0.166 29.586 29.700 0.087 0.000 0.748 413 E HN 0.378 nan 8.360 nan 0.000 0.449 414 A N 1.217 124.089 122.820 0.086 0.000 1.902 414 A HA -0.123 4.255 4.320 0.097 0.000 0.217 414 A C 2.381 180.030 177.584 0.108 0.000 1.181 414 A CA 1.891 53.978 52.037 0.084 0.000 0.623 414 A CB -0.744 18.300 19.000 0.074 0.000 0.818 414 A HN 0.415 nan 8.150 nan 0.000 0.443 415 A N -0.708 122.187 122.820 0.125 0.000 1.969 415 A HA -0.124 4.254 4.320 0.097 0.000 0.218 415 A C 2.259 179.906 177.584 0.105 0.000 1.169 415 A CA 1.587 53.703 52.037 0.133 0.000 0.635 415 A CB -0.433 18.647 19.000 0.133 0.000 0.810 415 A HN 0.544 nan 8.150 nan 0.000 0.445 416 R N -0.444 120.110 120.500 0.090 0.000 2.062 416 R HA -0.104 4.294 4.340 0.097 0.000 0.226 416 R C 2.372 178.712 176.300 0.066 0.000 1.125 416 R CA 2.045 58.182 56.100 0.061 0.000 0.966 416 R CB -0.388 29.940 30.300 0.047 0.000 0.861 416 R HN 0.636 nan 8.270 nan 0.000 0.433 417 T N -3.597 110.999 114.554 0.069 0.000 3.035 417 T HA 0.129 4.537 4.350 0.097 0.000 0.259 417 T C 1.337 176.079 174.700 0.069 0.000 1.078 417 T CA 0.824 62.960 62.100 0.061 0.000 1.132 417 T CB 0.271 69.170 68.868 0.052 0.000 0.900 417 T HN 0.444 nan 8.240 nan 0.000 0.480 418 G N 1.449 110.302 108.800 0.088 0.000 2.143 418 G HA2 -0.234 3.784 3.960 0.097 0.000 0.248 418 G HA3 -0.234 3.784 3.960 0.097 0.000 0.248 418 G C 0.045 174.985 174.900 0.066 0.000 0.991 418 G CA 0.134 45.290 45.100 0.094 0.000 0.689 418 G HN 0.763 nan 8.290 nan 0.000 0.522 419 R N 0.200 120.735 120.500 0.058 0.000 2.892 419 R HA 0.664 5.062 4.340 0.097 0.000 0.265 419 R C -2.474 173.849 176.300 0.039 0.000 1.025 419 R CA -1.915 54.209 56.100 0.041 0.000 0.982 419 R CB 1.858 32.179 30.300 0.034 0.000 1.185 419 R HN 0.104 nan 8.270 nan 0.000 0.484 420 P HA 0.105 nan 4.420 nan 0.000 0.278 420 P C -0.837 176.469 177.300 0.010 0.000 1.238 420 P CA -0.247 62.862 63.100 0.016 0.000 0.794 420 P CB 1.019 32.721 31.700 0.002 0.000 0.955 421 V N 3.231 123.146 119.914 0.001 0.000 2.357 421 V HA 0.208 4.386 4.120 0.097 0.000 0.284 421 V C 0.650 176.716 176.094 -0.048 0.000 1.018 421 V CA -0.746 61.555 62.300 0.001 0.000 0.841 421 V CB 0.585 32.423 31.823 0.025 0.000 0.991 421 V HN 0.563 nan 8.190 nan 0.000 0.437 422 N N 2.939 121.612 118.700 -0.045 0.000 2.468 422 N HA 0.108 4.906 4.740 0.097 0.000 0.265 422 N C 0.886 176.278 175.510 -0.195 0.000 1.199 422 N CA 0.656 53.644 53.050 -0.104 0.000 0.928 422 N CB 0.907 39.361 38.487 -0.054 0.000 1.059 422 N HN 0.834 nan 8.380 nan 0.000 0.467 423 T N -1.129 113.166 114.554 -0.431 0.000 3.200 423 T HA 0.109 4.517 4.350 0.097 0.000 0.284 423 T C 0.159 174.149 174.700 -1.183 0.000 1.009 423 T CA -0.540 60.933 62.100 -1.045 0.000 0.907 423 T CB -0.033 68.169 68.868 -1.109 0.000 1.120 423 T HN 0.330 nan 8.240 nan 0.000 0.534 424 D N 2.216 122.288 120.400 -0.546 0.000 2.767 424 D HA 0.114 4.812 4.640 0.097 0.000 0.231 424 D C 0.201 176.409 176.300 -0.153 0.000 1.105 424 D CA -0.677 53.112 54.000 -0.350 0.000 1.024 424 D CB -0.437 40.258 40.800 -0.175 0.000 1.123 424 D HN 0.741 nan 8.370 nan 0.000 0.470 425 W N 0.510 121.818 121.300 0.013 0.000 3.353 425 W HA 0.389 5.107 4.660 0.096 0.000 0.304 425 W C 1.157 177.706 176.519 0.050 0.000 1.273 425 W CA -0.502 56.859 57.345 0.027 0.000 1.773 425 W CB -0.777 28.697 29.460 0.024 0.000 1.095 425 W HN 0.195 nan 8.180 nan 0.000 0.676 426 G N 0.848 109.799 108.800 0.251 0.000 2.225 426 G HA2 -0.373 3.645 3.960 0.097 0.000 0.264 426 G HA3 -0.373 3.645 3.960 0.097 0.000 0.264 426 G C -0.269 174.803 174.900 0.287 0.000 1.060 426 G CA 0.006 45.233 45.100 0.212 0.000 0.833 426 G HN 0.569 nan 8.290 nan 0.000 0.498 427 Y N -0.167 120.307 120.300 0.291 0.000 2.397 427 Y HA 0.533 5.140 4.550 0.096 0.000 0.335 427 Y C 0.215 176.190 175.900 0.126 0.000 1.213 427 Y CA -0.186 58.054 58.100 0.233 0.000 1.391 427 Y CB 1.533 40.191 38.460 0.330 0.000 1.293 427 Y HN 0.493 nan 8.280 nan 0.000 0.557 428 V N 7.690 127.182 119.914 -0.703 0.000 2.577 428 V HA 0.474 4.652 4.120 0.097 0.000 0.303 428 V C -1.115 174.457 176.094 -0.870 0.000 1.042 428 V CA -0.992 60.982 62.300 -0.543 0.000 0.872 428 V CB 1.401 33.074 31.823 -0.250 0.000 0.998 428 V HN 0.829 nan 8.190 nan 0.000 0.423 429 R N 4.395 124.542 120.500 -0.587 0.000 2.296 429 R HA 0.357 4.755 4.340 0.097 0.000 0.323 429 R C -0.271 175.848 176.300 -0.302 0.000 1.067 429 R CA 0.099 55.902 56.100 -0.494 0.000 0.946 429 R CB 0.474 30.353 30.300 -0.702 0.000 0.991 429 R HN 0.749 nan 8.270 nan 0.000 0.448 430 Q N 2.583 122.254 119.800 -0.215 0.000 2.307 430 Q HA 0.387 4.785 4.340 0.097 0.000 0.259 430 Q C 0.595 176.556 176.000 -0.065 0.000 0.998 430 Q CA 1.206 56.941 55.803 -0.112 0.000 0.923 430 Q CB 1.388 30.087 28.738 -0.066 0.000 1.196 430 Q HN 0.858 nan 8.270 nan 0.000 0.416 431 G N 2.596 111.370 108.800 -0.045 0.000 2.142 431 G HA2 -0.020 3.998 3.960 0.097 0.000 0.225 431 G HA3 -0.020 3.998 3.960 0.097 0.000 0.225 431 G C 0.442 175.335 174.900 -0.012 0.000 1.015 431 G CA 0.153 45.249 45.100 -0.007 0.000 0.716 431 G HN 1.264 nan 8.290 nan 0.000 0.508 432 G N -1.786 106.987 108.800 -0.044 0.000 2.953 432 G HA2 0.063 4.081 3.960 0.097 0.000 0.421 432 G HA3 0.063 4.081 3.960 0.097 0.000 0.421 432 G C 0.130 175.003 174.900 -0.045 0.000 1.531 432 G CA 0.148 45.248 45.100 -0.000 0.000 0.971 432 G HN 1.250 nan 8.290 nan 0.000 0.558 433 Y N 0.000 120.304 120.300 0.007 0.000 2.660 433 Y HA 0.000 4.608 4.550 0.096 0.000 0.201 433 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 433 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758