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 1h6b_1_A 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 0.000 177.583 177.584 -0.002 0.000 1.274 53 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 53 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 54 T N -1.554 112.999 114.554 -0.003 0.000 2.868 54 T HA 0.675 5.024 4.350 -0.002 0.000 0.306 54 T C -0.625 174.072 174.700 -0.004 0.000 1.224 54 T CA -0.643 61.455 62.100 -0.003 0.000 1.012 54 T CB 1.128 69.995 68.868 -0.003 0.000 1.221 54 T HN 0.482 nan 8.240 nan 0.000 0.499 55 L N 2.651 123.871 121.223 -0.006 0.000 2.426 55 L HA 0.399 4.738 4.340 -0.002 0.000 0.271 55 L C -1.415 175.451 176.870 -0.007 0.000 1.169 55 L CA -1.725 53.111 54.840 -0.007 0.000 0.836 55 L CB 0.301 42.354 42.059 -0.009 0.000 1.112 55 L HN 0.601 nan 8.230 nan 0.000 0.465 56 P HA 0.071 nan 4.420 nan 0.000 0.272 56 P C 0.234 177.530 177.300 -0.006 0.000 1.230 56 P CA -0.329 62.768 63.100 -0.006 0.000 0.788 56 P CB 0.919 32.615 31.700 -0.007 0.000 0.949 57 A N 2.892 125.710 122.820 -0.004 0.000 1.863 57 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 57 A C 2.365 179.945 177.584 -0.007 0.000 1.233 57 A CA 2.858 54.893 52.037 -0.003 0.000 0.655 57 A CB -2.076 16.924 19.000 -0.000 0.000 0.839 57 A HN 0.683 nan 8.150 nan 0.000 0.454 58 G N -0.823 107.972 108.800 -0.008 0.000 2.679 58 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.222 58 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.222 58 G C 1.807 176.696 174.900 -0.019 0.000 1.164 58 G CA 2.563 47.654 45.100 -0.014 0.000 0.769 58 G HN 1.200 nan 8.290 nan 0.000 0.610 59 A N -0.053 122.754 122.820 -0.021 0.000 1.898 59 A HA 0.041 4.360 4.320 -0.002 0.000 0.216 59 A C 2.654 180.228 177.584 -0.017 0.000 1.181 59 A CA 2.319 54.343 52.037 -0.022 0.000 0.620 59 A CB -0.834 18.152 19.000 -0.023 0.000 0.819 59 A HN 0.517 nan 8.150 nan 0.000 0.442 60 S N -0.743 114.949 115.700 -0.013 0.000 2.419 60 S HA -0.182 4.287 4.470 -0.002 0.000 0.233 60 S C 1.847 176.442 174.600 -0.008 0.000 1.016 60 S CA 1.579 59.774 58.200 -0.009 0.000 0.974 60 S CB -0.322 62.873 63.200 -0.007 0.000 0.786 60 S HN 0.684 nan 8.310 nan 0.000 0.492 61 Q N 0.343 120.138 119.800 -0.009 0.000 2.360 61 Q HA 0.200 4.539 4.340 -0.002 0.000 0.202 61 Q C -0.354 175.641 176.000 -0.008 0.000 0.915 61 Q CA -0.132 55.667 55.803 -0.007 0.000 0.943 61 Q CB 0.579 29.314 28.738 -0.005 0.000 1.064 61 Q HN 0.313 nan 8.270 nan 0.000 0.511 62 V N 3.401 123.308 119.914 -0.012 0.000 2.470 62 V HA 0.097 4.216 4.120 -0.002 0.000 0.276 62 V C -1.879 174.209 176.094 -0.010 0.000 1.040 62 V CA -1.268 61.024 62.300 -0.013 0.000 1.008 62 V CB 0.257 32.069 31.823 -0.018 0.000 0.990 62 V HN 0.140 nan 8.190 nan 0.000 0.477 63 P HA 0.105 nan 4.420 nan 0.000 0.268 63 P C 0.932 178.227 177.300 -0.008 0.000 1.208 63 P CA 0.007 63.103 63.100 -0.007 0.000 0.777 63 P CB 0.435 32.132 31.700 -0.005 0.000 0.875 64 T N -3.369 111.181 114.554 -0.007 0.000 3.081 64 T HA 0.067 4.416 4.350 -0.002 0.000 0.250 64 T C 0.686 175.382 174.700 -0.006 0.000 1.100 64 T CA 0.124 62.220 62.100 -0.007 0.000 1.038 64 T CB -0.636 68.229 68.868 -0.006 0.000 0.962 64 T HN 0.519 nan 8.240 nan 0.000 0.516 65 T N 1.097 115.648 114.554 -0.005 0.000 2.943 65 T HA 0.558 4.907 4.350 -0.002 0.000 0.284 65 T C -2.908 171.789 174.700 -0.004 0.000 1.015 65 T CA -2.121 59.977 62.100 -0.004 0.000 1.042 65 T CB 1.144 70.010 68.868 -0.003 0.000 1.055 65 T HN -0.028 nan 8.240 nan 0.000 0.500 66 P HA 0.379 nan 4.420 nan 0.000 0.261 66 P C -0.996 176.302 177.300 -0.002 0.000 1.203 66 P CA -0.102 62.996 63.100 -0.003 0.000 0.767 66 P CB -0.011 31.688 31.700 -0.002 0.000 0.785 67 A N 3.404 126.222 122.820 -0.003 0.000 2.515 67 A HA 0.700 5.019 4.320 -0.002 0.000 0.298 67 A C 0.289 177.873 177.584 -0.001 0.000 1.059 67 A CA -0.511 51.525 52.037 -0.001 0.000 0.698 67 A CB 1.380 20.379 19.000 -0.002 0.000 1.289 67 A HN 0.526 nan 8.150 nan 0.000 0.404 68 G N 1.027 109.828 108.800 0.001 0.000 2.414 68 G HA2 0.456 4.415 3.960 -0.002 0.000 0.236 68 G HA3 0.456 4.415 3.960 -0.002 0.000 0.236 68 G C -0.035 174.867 174.900 0.003 0.000 1.293 68 G CA -0.125 44.977 45.100 0.003 0.000 0.869 68 G HN 0.655 nan 8.290 nan 0.000 0.556 69 R N 0.809 121.311 120.500 0.003 0.000 2.930 69 R HA 0.515 4.854 4.340 -0.002 0.000 0.257 69 R C -1.723 174.583 176.300 0.009 0.000 1.107 69 R CA -1.307 54.795 56.100 0.002 0.000 0.999 69 R CB 0.677 30.975 30.300 -0.004 0.000 1.209 69 R HN 0.589 nan 8.270 nan 0.000 0.486 70 P HA 0.264 nan 4.420 nan 0.000 0.277 70 P C -0.334 176.986 177.300 0.032 0.000 1.276 70 P CA -0.472 62.643 63.100 0.024 0.000 0.788 70 P CB 0.491 32.210 31.700 0.031 0.000 1.114 71 M N 1.270 120.897 119.600 0.045 0.000 2.219 71 M HA 0.188 4.667 4.480 -0.002 0.000 0.353 71 M C -1.601 174.748 176.300 0.081 0.000 1.304 71 M CA -1.262 54.070 55.300 0.054 0.000 1.115 71 M CB -0.283 32.348 32.600 0.053 0.000 1.664 71 M HN 0.342 nan 8.290 nan 0.000 0.459 72 P HA 0.167 nan 4.420 nan 0.000 0.276 72 P C -0.947 176.482 177.300 0.214 0.000 1.252 72 P CA -0.365 62.800 63.100 0.108 0.000 0.802 72 P CB 0.465 32.204 31.700 0.064 0.000 1.035 73 Y N -0.091 120.213 120.300 0.006 0.000 2.597 73 Y HA 0.264 4.813 4.550 -0.002 0.000 0.336 73 Y C 1.041 176.948 175.900 0.013 0.000 1.216 73 Y CA -0.694 57.411 58.100 0.009 0.000 1.463 73 Y CB -0.127 38.337 38.460 0.006 0.000 1.303 73 Y HN 0.381 nan 8.280 nan 0.000 0.576 74 A N 5.300 128.183 122.820 0.106 0.000 2.249 74 A HA 0.503 4.822 4.320 -0.002 0.000 0.314 74 A C 0.591 178.210 177.584 0.058 0.000 1.290 74 A CA -0.628 51.450 52.037 0.068 0.000 0.893 74 A CB -0.424 18.595 19.000 0.032 0.000 1.165 74 A HN 0.831 nan 8.150 nan 0.000 0.530 75 I N -0.143 120.472 120.570 0.075 0.000 3.956 75 I HA 0.382 4.551 4.170 -0.002 0.000 0.333 75 I C 0.375 176.530 176.117 0.063 0.000 1.302 75 I CA -0.411 60.934 61.300 0.074 0.000 1.122 75 I CB -0.278 37.780 38.000 0.097 0.000 1.013 75 I HN 0.581 nan 8.210 nan 0.000 0.405 76 R N -0.328 120.204 120.500 0.053 0.000 2.680 76 R HA 0.639 4.978 4.340 -0.002 0.000 0.269 76 R C -3.296 173.025 176.300 0.034 0.000 1.026 76 R CA -1.889 54.239 56.100 0.046 0.000 0.889 76 R CB -0.867 29.465 30.300 0.054 0.000 1.241 76 R HN -0.274 nan 8.270 nan 0.000 0.463 77 P HA 0.008 nan 4.420 nan 0.000 0.256 77 P C -0.548 176.759 177.300 0.012 0.000 1.173 77 P CA 0.506 63.615 63.100 0.015 0.000 0.768 77 P CB 0.349 32.057 31.700 0.014 0.000 0.758 78 M N 5.884 125.487 119.600 0.005 0.000 2.314 78 M HA 0.323 4.802 4.480 -0.002 0.000 0.342 78 M C -1.887 174.404 176.300 -0.016 0.000 1.171 78 M CA -2.147 53.156 55.300 0.005 0.000 1.098 78 M CB 0.782 33.388 32.600 0.011 0.000 1.559 78 M HN 0.153 nan 8.290 nan 0.000 0.459 79 P HA 0.154 nan 4.420 nan 0.000 0.271 79 P C -0.612 176.665 177.300 -0.037 0.000 1.233 79 P CA 0.185 63.270 63.100 -0.024 0.000 0.789 79 P CB 1.423 33.127 31.700 0.006 0.000 0.951 80 E N -0.228 119.932 120.200 -0.067 0.000 3.863 80 E HA 0.071 4.420 4.350 -0.002 0.000 0.197 80 E C -0.445 176.162 176.600 0.012 0.000 1.299 80 E CA 0.035 56.410 56.400 -0.042 0.000 1.522 80 E CB 0.191 29.830 29.700 -0.103 0.000 1.732 80 E HN 0.638 nan 8.360 nan 0.000 0.560 81 D N -1.228 119.186 120.400 0.024 0.000 2.652 81 D HA 0.356 4.994 4.640 -0.002 0.000 0.285 81 D C -0.402 175.975 176.300 0.128 0.000 1.173 81 D CA -0.770 53.293 54.000 0.104 0.000 0.981 81 D CB 1.039 41.941 40.800 0.170 0.000 1.440 81 D HN -0.175 nan 8.370 nan 0.000 0.485 82 R N -0.078 120.510 120.500 0.147 0.000 2.711 82 R HA 0.218 4.557 4.340 -0.002 0.000 0.350 82 R C 0.777 177.184 176.300 0.180 0.000 1.146 82 R CA -0.187 56.016 56.100 0.172 0.000 1.190 82 R CB 0.269 30.647 30.300 0.131 0.000 1.312 82 R HN 0.729 nan 8.270 nan 0.000 0.635 83 R N -1.161 119.466 120.500 0.210 0.000 2.153 83 R HA 0.096 4.435 4.340 -0.002 0.000 0.218 83 R C 0.154 176.585 176.300 0.219 0.000 1.072 83 R CA 0.803 57.011 56.100 0.181 0.000 0.990 83 R CB 0.050 30.447 30.300 0.163 0.000 0.889 83 R HN -0.057 nan 8.270 nan 0.000 0.452 84 F N 2.120 122.133 119.950 0.105 0.000 2.390 84 F HA 0.480 5.006 4.527 -0.002 0.000 0.361 84 F C 0.112 175.986 175.800 0.124 0.000 1.124 84 F CA -0.892 57.150 58.000 0.071 0.000 1.149 84 F CB 1.172 40.216 39.000 0.073 0.000 1.160 84 F HN 0.126 nan 8.300 nan 0.000 0.501 85 G N 5.484 114.168 108.800 -0.194 0.000 2.322 85 G HA2 0.324 4.283 3.960 -0.002 0.000 0.309 85 G HA3 0.324 4.283 3.960 -0.002 0.000 0.309 85 G C -1.560 173.211 174.900 -0.215 0.000 1.121 85 G CA -0.224 44.819 45.100 -0.094 0.000 0.886 85 G HN 0.548 nan 8.290 nan 0.000 0.447 86 Y N 0.644 120.911 120.300 -0.056 0.000 2.432 86 Y HA 0.576 5.125 4.550 -0.002 0.000 0.322 86 Y C 0.584 176.439 175.900 -0.074 0.000 1.246 86 Y CA -0.264 57.837 58.100 0.001 0.000 1.268 86 Y CB 2.342 40.938 38.460 0.228 0.000 1.276 86 Y HN 0.678 nan 8.280 nan 0.000 0.499 87 A N 3.178 126.081 122.820 0.139 0.000 2.375 87 A HA 0.591 4.910 4.320 -0.002 0.000 0.291 87 A C -1.421 176.231 177.584 0.113 0.000 1.160 87 A CA -0.630 51.425 52.037 0.030 0.000 0.747 87 A CB 0.161 19.110 19.000 -0.085 0.000 1.170 87 A HN 0.507 nan 8.150 nan 0.000 0.458 88 I N 3.123 123.717 120.570 0.041 0.000 2.371 88 I HA 0.231 4.400 4.170 -0.002 0.000 0.290 88 I C -0.114 175.989 176.117 -0.024 0.000 1.028 88 I CA -0.370 60.938 61.300 0.013 0.000 1.345 88 I CB 0.961 38.904 38.000 -0.095 0.000 1.407 88 I HN 0.265 nan 8.210 nan 0.000 0.501 89 V N 5.120 125.015 119.914 -0.031 0.000 2.311 89 V HA 0.706 4.824 4.120 -0.002 0.000 0.275 89 V C 0.565 176.586 176.094 -0.120 0.000 1.022 89 V CA -0.429 61.817 62.300 -0.090 0.000 0.830 89 V CB 0.710 32.442 31.823 -0.151 0.000 1.012 89 V HN 1.092 nan 8.190 nan 0.000 0.452 90 G N 5.068 113.821 108.800 -0.079 0.000 2.721 90 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.462 90 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.462 90 G C -0.618 174.248 174.900 -0.056 0.000 1.062 90 G CA -0.945 44.132 45.100 -0.038 0.000 1.233 90 G HN 0.657 nan 8.290 nan 0.000 0.545 91 L N 2.411 123.610 121.223 -0.040 0.000 2.391 91 L HA 0.452 4.791 4.340 -0.002 0.000 0.249 91 L C 1.427 178.293 176.870 -0.008 0.000 1.308 91 L CA 0.434 55.246 54.840 -0.045 0.000 1.209 91 L CB -0.406 41.629 42.059 -0.040 0.000 1.401 91 L HN 0.597 nan 8.230 nan 0.000 0.416 92 G N 0.263 109.063 108.800 0.001 0.000 2.828 92 G HA2 0.218 4.177 3.960 -0.002 0.000 0.244 92 G HA3 0.218 4.177 3.960 -0.002 0.000 0.244 92 G C 0.588 175.525 174.900 0.061 0.000 1.365 92 G CA -0.466 44.667 45.100 0.055 0.000 1.041 92 G HN 0.343 nan 8.290 nan 0.000 0.560 93 K N -1.556 118.913 120.400 0.115 0.000 2.020 93 K HA -0.193 4.126 4.320 -0.002 0.000 0.212 93 K C 2.049 178.729 176.600 0.133 0.000 1.050 93 K CA 1.668 58.028 56.287 0.122 0.000 0.929 93 K CB -0.372 32.218 32.500 0.150 0.000 0.714 93 K HN 0.425 nan 8.250 nan 0.000 0.443 94 Y N 0.530 120.847 120.300 0.028 0.000 2.373 94 Y HA -0.025 4.524 4.550 -0.002 0.000 0.293 94 Y C 1.781 177.600 175.900 -0.135 0.000 1.129 94 Y CA 0.792 58.873 58.100 -0.032 0.000 1.226 94 Y CB -0.229 38.246 38.460 0.024 0.000 1.000 94 Y HN 0.171 nan 8.280 nan 0.000 0.549 95 A N -0.063 122.659 122.820 -0.163 0.000 1.854 95 A HA -0.057 4.262 4.320 -0.002 0.000 0.214 95 A C 2.140 179.561 177.584 -0.272 0.000 1.192 95 A CA 1.567 53.428 52.037 -0.293 0.000 0.611 95 A CB -0.902 17.981 19.000 -0.196 0.000 0.832 95 A HN 0.435 nan 8.150 nan 0.000 0.442 96 L N -0.416 120.718 121.223 -0.148 0.000 2.313 96 L HA -0.028 4.311 4.340 -0.002 0.000 0.214 96 L C 1.923 178.748 176.870 -0.076 0.000 1.119 96 L CA 0.621 55.410 54.840 -0.085 0.000 0.809 96 L CB -0.496 41.559 42.059 -0.007 0.000 0.933 96 L HN 0.431 nan 8.230 nan 0.000 0.449 97 N N -0.841 117.786 118.700 -0.123 0.000 2.387 97 N HA -0.047 4.692 4.740 -0.002 0.000 0.176 97 N C 1.573 176.913 175.510 -0.284 0.000 1.022 97 N CA 0.779 53.765 53.050 -0.107 0.000 0.883 97 N CB 0.459 38.941 38.487 -0.007 0.000 1.019 97 N HN 0.362 nan 8.380 nan 0.000 0.435 98 Q N -0.146 119.310 119.800 -0.574 0.000 2.580 98 Q HA 0.232 4.571 4.340 -0.002 0.000 0.239 98 Q C 2.074 177.494 176.000 -0.967 0.000 0.873 98 Q CA 0.053 55.241 55.803 -1.026 0.000 0.951 98 Q CB 0.239 28.010 28.738 -1.613 0.000 1.172 98 Q HN 0.146 nan 8.270 nan 0.000 0.616 99 I N 1.565 121.617 120.570 -0.864 0.000 2.141 99 I HA -0.153 4.016 4.170 -0.002 0.000 0.236 99 I C 2.577 178.558 176.117 -0.226 0.000 1.071 99 I CA 1.024 62.004 61.300 -0.534 0.000 1.345 99 I CB -1.259 36.436 38.000 -0.508 0.000 1.066 99 I HN 0.113 nan 8.210 nan 0.000 0.406 100 L N 1.302 122.392 121.223 -0.222 0.000 1.978 100 L HA -0.195 4.144 4.340 -0.002 0.000 0.218 100 L C -0.171 176.668 176.870 -0.053 0.000 1.075 100 L CA 2.092 56.781 54.840 -0.251 0.000 0.767 100 L CB -2.494 39.134 42.059 -0.719 0.000 0.890 100 L HN 0.210 nan 8.230 nan 0.000 0.434 101 P HA -0.115 nan 4.420 nan 0.000 0.225 101 P C 1.342 178.675 177.300 0.055 0.000 1.148 101 P CA 1.624 64.799 63.100 0.124 0.000 0.779 101 P CB -0.189 31.549 31.700 0.063 0.000 0.780 102 G N -1.479 107.283 108.800 -0.064 0.000 2.650 102 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.214 102 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.214 102 G C 1.112 175.958 174.900 -0.089 0.000 1.136 102 G CA -0.163 44.889 45.100 -0.081 0.000 0.789 102 G HN 0.127 nan 8.290 nan 0.000 0.536 103 F N 1.671 121.594 119.950 -0.044 0.000 2.259 103 F HA 0.094 4.620 4.527 -0.002 0.000 0.298 103 F C 2.916 178.733 175.800 0.028 0.000 1.088 103 F CA 0.781 58.769 58.000 -0.020 0.000 1.358 103 F CB -0.055 38.920 39.000 -0.042 0.000 1.040 103 F HN 0.218 nan 8.300 nan 0.000 0.505 104 A N 0.185 123.136 122.820 0.217 0.000 1.927 104 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 104 A C 2.316 179.958 177.584 0.096 0.000 1.185 104 A CA 1.919 54.046 52.037 0.151 0.000 0.639 104 A CB -1.608 17.469 19.000 0.127 0.000 0.820 104 A HN 0.376 nan 8.150 nan 0.000 0.451 105 G N -1.829 107.013 108.800 0.070 0.000 3.379 105 G HA2 0.309 4.268 3.960 -0.002 0.000 0.253 105 G HA3 0.309 4.268 3.960 -0.002 0.000 0.253 105 G C 0.132 175.039 174.900 0.011 0.000 1.262 105 G CA 0.158 45.283 45.100 0.042 0.000 0.959 105 G HN 0.444 nan 8.290 nan 0.000 0.524 106 C N -0.068 119.242 119.300 0.017 0.000 2.405 106 C HA 0.337 4.796 4.460 -0.002 0.000 0.365 106 C C 1.403 176.365 174.990 -0.046 0.000 1.233 106 C CA -0.428 58.583 59.018 -0.011 0.000 2.230 106 C CB 1.434 29.192 27.740 0.031 0.000 2.443 106 C HN 0.643 nan 8.230 nan 0.000 0.556 107 Q N 0.232 119.935 119.800 -0.161 0.000 2.282 107 Q HA 0.128 4.467 4.340 -0.002 0.000 0.206 107 Q C 0.379 175.979 176.000 -0.667 0.000 0.878 107 Q CA 0.691 56.259 55.803 -0.392 0.000 0.944 107 Q CB 0.449 28.890 28.738 -0.494 0.000 1.100 107 Q HN 0.790 nan 8.270 nan 0.000 0.509 108 H N -1.677 117.442 119.070 0.082 0.000 3.950 108 H HA 0.253 4.808 4.556 -0.002 0.000 0.262 108 H C -0.025 175.433 175.328 0.217 0.000 1.115 108 H CA -0.086 56.029 56.048 0.111 0.000 1.171 108 H CB 1.004 30.794 29.762 0.048 0.000 1.477 108 H HN -0.067 nan 8.280 nan 0.000 0.729 109 S N 2.170 118.077 115.700 0.346 0.000 2.578 109 S HA 0.652 5.121 4.470 -0.002 0.000 0.283 109 S C 0.491 175.409 174.600 0.529 0.000 1.195 109 S CA -0.811 57.704 58.200 0.525 0.000 1.050 109 S CB 2.304 65.811 63.200 0.513 0.000 1.012 109 S HN 0.453 nan 8.310 nan 0.000 0.511 110 R N 0.336 121.159 120.500 0.539 0.000 2.764 110 R HA 0.639 4.978 4.340 -0.002 0.000 0.270 110 R C -1.823 174.450 176.300 -0.045 0.000 1.014 110 R CA -0.932 55.318 56.100 0.248 0.000 0.904 110 R CB 0.700 31.090 30.300 0.150 0.000 1.236 110 R HN 0.517 nan 8.270 nan 0.000 0.466 111 I N 2.079 122.429 120.570 -0.366 0.000 2.304 111 I HA 0.177 4.346 4.170 -0.002 0.000 0.291 111 I C 0.772 176.785 176.117 -0.175 0.000 1.018 111 I CA -0.385 60.635 61.300 -0.467 0.000 1.260 111 I CB 1.720 39.322 38.000 -0.663 0.000 1.390 111 I HN 0.736 nan 8.210 nan 0.000 0.475 112 E N 4.501 124.643 120.200 -0.097 0.000 2.127 112 E HA 0.274 4.623 4.350 -0.002 0.000 0.191 112 E C 0.274 176.854 176.600 -0.033 0.000 0.964 112 E CA 0.420 56.789 56.400 -0.051 0.000 0.832 112 E CB 0.740 30.411 29.700 -0.048 0.000 0.790 112 E HN 0.715 nan 8.360 nan 0.000 0.465 113 A N 0.148 122.943 122.820 -0.041 0.000 2.566 113 A HA 0.712 5.031 4.320 -0.002 0.000 0.292 113 A C -1.305 176.267 177.584 -0.020 0.000 1.112 113 A CA -0.608 51.431 52.037 0.004 0.000 0.707 113 A CB 1.108 20.123 19.000 0.025 0.000 1.302 113 A HN 0.071 nan 8.150 nan 0.000 0.409 114 L N 0.410 121.651 121.223 0.029 0.000 2.354 114 L HA 0.719 5.058 4.340 -0.002 0.000 0.269 114 L C -1.141 175.751 176.870 0.037 0.000 1.005 114 L CA -1.068 53.770 54.840 -0.004 0.000 0.819 114 L CB 2.159 44.205 42.059 -0.021 0.000 1.311 114 L HN 0.408 nan 8.230 nan 0.000 0.423 115 V N 1.482 121.381 119.914 -0.026 0.000 2.447 115 V HA 0.550 4.669 4.120 -0.002 0.000 0.292 115 V C -0.374 175.561 176.094 -0.265 0.000 1.021 115 V CA -0.223 62.036 62.300 -0.068 0.000 0.850 115 V CB 1.566 33.397 31.823 0.014 0.000 1.005 115 V HN 0.827 nan 8.190 nan 0.000 0.426 116 S N 3.142 118.624 115.700 -0.363 0.000 2.618 116 S HA 0.728 5.197 4.470 -0.002 0.000 0.277 116 S C 0.763 175.048 174.600 -0.525 0.000 1.138 116 S CA 0.259 58.204 58.200 -0.425 0.000 0.844 116 S CB 2.117 65.220 63.200 -0.161 0.000 1.127 116 S HN 0.843 nan 8.310 nan 0.000 0.474 117 G N 1.356 109.968 108.800 -0.313 0.000 3.126 117 G HA2 0.129 4.088 3.960 -0.002 0.000 0.224 117 G HA3 0.129 4.088 3.960 -0.002 0.000 0.224 117 G C 0.222 175.118 174.900 -0.006 0.000 1.142 117 G CA -0.193 44.859 45.100 -0.080 0.000 0.759 117 G HN 0.579 nan 8.290 nan 0.000 0.550 118 N N 1.268 119.955 118.700 -0.021 0.000 2.955 118 N HA 0.399 5.138 4.740 -0.002 0.000 0.242 118 N C 1.514 177.014 175.510 -0.017 0.000 1.123 118 N CA 0.216 53.265 53.050 -0.002 0.000 0.949 118 N CB 0.966 39.461 38.487 0.013 0.000 1.214 118 N HN 0.024 nan 8.380 nan 0.000 0.504 119 A N 2.597 125.405 122.820 -0.019 0.000 1.909 119 A HA -0.266 4.053 4.320 -0.002 0.000 0.221 119 A C 1.899 179.475 177.584 -0.013 0.000 1.223 119 A CA 1.888 53.912 52.037 -0.021 0.000 0.658 119 A CB -0.505 18.485 19.000 -0.017 0.000 0.831 119 A HN 0.618 nan 8.150 nan 0.000 0.462 120 E N -0.692 119.504 120.200 -0.006 0.000 2.097 120 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 120 E C 2.064 178.664 176.600 -0.000 0.000 1.000 120 E CA 1.793 58.192 56.400 -0.002 0.000 0.804 120 E CB -0.169 29.532 29.700 0.002 0.000 0.740 120 E HN 0.723 nan 8.360 nan 0.000 0.454 121 K N -0.239 120.162 120.400 0.001 0.000 2.025 121 K HA -0.059 4.260 4.320 -0.002 0.000 0.207 121 K C 2.099 178.700 176.600 0.003 0.000 1.049 121 K CA 1.133 57.422 56.287 0.005 0.000 0.933 121 K CB -0.181 32.323 32.500 0.007 0.000 0.714 121 K HN 0.133 nan 8.250 nan 0.000 0.438 122 A N 1.697 124.511 122.820 -0.010 0.000 1.892 122 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 122 A C 2.051 179.635 177.584 0.001 0.000 1.188 122 A CA 2.124 54.154 52.037 -0.012 0.000 0.631 122 A CB -0.624 18.358 19.000 -0.028 0.000 0.822 122 A HN 0.419 nan 8.150 nan 0.000 0.447 123 K N -0.427 119.972 120.400 -0.003 0.000 2.001 123 K HA -0.180 4.139 4.320 -0.002 0.000 0.214 123 K C 1.836 178.441 176.600 0.008 0.000 1.050 123 K CA 2.060 58.347 56.287 -0.001 0.000 0.934 123 K CB -0.395 32.101 32.500 -0.005 0.000 0.718 123 K HN 0.519 nan 8.250 nan 0.000 0.443 124 I N 0.329 120.904 120.570 0.010 0.000 2.127 124 I HA -0.310 3.859 4.170 -0.002 0.000 0.241 124 I C 2.195 178.332 176.117 0.033 0.000 1.075 124 I CA 1.185 62.493 61.300 0.013 0.000 1.334 124 I CB -0.234 37.773 38.000 0.013 0.000 1.040 124 I HN 0.047 nan 8.210 nan 0.000 0.405 125 V N 0.993 120.941 119.914 0.058 0.000 2.343 125 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 125 V C 2.720 178.910 176.094 0.160 0.000 1.051 125 V CA 1.929 64.309 62.300 0.134 0.000 1.036 125 V CB -1.161 30.722 31.823 0.100 0.000 0.654 125 V HN 0.512 nan 8.190 nan 0.000 0.451 126 A N 0.290 123.157 122.820 0.078 0.000 1.873 126 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 126 A C 2.437 180.054 177.584 0.057 0.000 1.193 126 A CA 2.537 54.611 52.037 0.062 0.000 0.629 126 A CB -0.947 18.069 19.000 0.026 0.000 0.826 126 A HN 0.610 nan 8.150 nan 0.000 0.447 127 A N -0.568 122.268 122.820 0.026 0.000 1.972 127 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 127 A C 1.881 179.444 177.584 -0.034 0.000 1.169 127 A CA 1.594 53.630 52.037 -0.002 0.000 0.635 127 A CB -0.507 18.486 19.000 -0.012 0.000 0.810 127 A HN 0.661 nan 8.150 nan 0.000 0.446 128 E N -1.932 118.240 120.200 -0.047 0.000 2.204 128 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 128 E C 0.354 176.698 176.600 -0.427 0.000 0.989 128 E CA 1.048 57.318 56.400 -0.217 0.000 0.824 128 E CB -0.118 29.445 29.700 -0.230 0.000 0.756 128 E HN 0.845 nan 8.360 nan 0.000 0.477 129 Y N -0.958 119.320 120.300 -0.036 0.000 2.660 129 Y HA 0.287 4.836 4.550 -0.002 0.000 0.254 129 Y C 1.193 177.066 175.900 -0.044 0.000 1.176 129 Y CA 0.074 58.147 58.100 -0.045 0.000 1.195 129 Y CB 1.357 39.774 38.460 -0.072 0.000 1.190 129 Y HN 0.033 nan 8.280 nan 0.000 0.535 130 G N 0.643 109.472 108.800 0.049 0.000 2.168 130 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.257 130 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.257 130 G C -0.033 174.885 174.900 0.031 0.000 0.997 130 G CA 0.362 45.479 45.100 0.029 0.000 0.708 130 G HN 0.148 nan 8.290 nan 0.000 0.520 131 V N 0.898 120.837 119.914 0.041 0.000 2.614 131 V HA 0.316 4.435 4.120 -0.002 0.000 0.291 131 V C 0.816 176.919 176.094 0.015 0.000 1.049 131 V CA -0.414 61.898 62.300 0.020 0.000 1.038 131 V CB 1.599 33.430 31.823 0.013 0.000 0.980 131 V HN 0.412 nan 8.190 nan 0.000 0.481 132 D N 6.490 126.896 120.400 0.010 0.000 2.434 132 D HA 0.095 4.734 4.640 -0.002 0.000 0.252 132 D C -1.477 174.825 176.300 0.003 0.000 1.185 132 D CA -1.691 52.312 54.000 0.005 0.000 0.886 132 D CB 1.641 42.444 40.800 0.005 0.000 1.148 132 D HN 0.229 nan 8.370 nan 0.000 0.483 133 P HA -0.159 nan 4.420 nan 0.000 0.218 133 P C 0.872 178.155 177.300 -0.030 0.000 1.146 133 P CA 1.311 64.403 63.100 -0.013 0.000 0.820 133 P CB 0.155 31.845 31.700 -0.017 0.000 0.778 134 R N -0.791 119.689 120.500 -0.034 0.000 2.237 134 R HA -0.036 4.303 4.340 -0.002 0.000 0.219 134 R C 1.203 177.454 176.300 -0.082 0.000 1.080 134 R CA 0.845 56.907 56.100 -0.064 0.000 0.995 134 R CB -0.344 29.926 30.300 -0.051 0.000 0.875 134 R HN 0.066 nan 8.270 nan 0.000 0.462 135 K N 0.743 121.142 120.400 -0.001 0.000 2.596 135 K HA 0.226 4.545 4.320 -0.002 0.000 0.211 135 K C -0.388 176.326 176.600 0.190 0.000 1.046 135 K CA 0.153 56.514 56.287 0.122 0.000 1.202 135 K CB 0.281 32.861 32.500 0.133 0.000 0.925 135 K HN 0.089 nan 8.250 nan 0.000 0.486 136 I N 1.837 122.426 120.570 0.031 0.000 2.304 136 I HA 0.170 4.339 4.170 -0.002 0.000 0.291 136 I C -0.631 175.499 176.117 0.022 0.000 1.018 136 I CA -0.859 60.479 61.300 0.063 0.000 1.260 136 I CB 0.507 38.500 38.000 -0.011 0.000 1.390 136 I HN 0.024 nan 8.210 nan 0.000 0.475 137 Y N 3.987 124.261 120.300 -0.044 0.000 2.446 137 Y HA 0.343 4.892 4.550 -0.002 0.000 0.338 137 Y C 0.185 176.030 175.900 -0.091 0.000 1.055 137 Y CA -1.292 56.793 58.100 -0.025 0.000 1.101 137 Y CB 1.144 39.629 38.460 0.042 0.000 1.221 137 Y HN 0.568 nan 8.280 nan 0.000 0.460 138 D N -0.972 119.466 120.400 0.062 0.000 2.487 138 D HA 0.131 4.770 4.640 -0.002 0.000 0.262 138 D C -0.015 176.260 176.300 -0.041 0.000 1.130 138 D CA -0.585 53.349 54.000 -0.110 0.000 1.038 138 D CB 0.297 41.069 40.800 -0.046 0.000 1.142 138 D HN 0.422 nan 8.370 nan 0.000 0.575 139 Y N -0.614 119.768 120.300 0.137 0.000 2.574 139 Y HA -0.003 4.546 4.550 -0.002 0.000 0.294 139 Y C 2.307 178.355 175.900 0.247 0.000 1.142 139 Y CA 0.607 58.823 58.100 0.193 0.000 1.314 139 Y CB -0.286 38.258 38.460 0.141 0.000 0.991 139 Y HN 0.230 nan 8.280 nan 0.000 0.555 140 S N -0.129 115.743 115.700 0.286 0.000 2.355 140 S HA -0.107 4.362 4.470 -0.002 0.000 0.216 140 S C 1.528 176.264 174.600 0.227 0.000 1.037 140 S CA 0.866 59.198 58.200 0.220 0.000 0.955 140 S CB -0.468 62.817 63.200 0.141 0.000 0.877 140 S HN 0.731 nan 8.310 nan 0.000 0.488 141 N N 0.885 119.709 118.700 0.207 0.000 2.421 141 N HA 0.011 4.750 4.740 -0.002 0.000 0.201 141 N C 1.234 176.954 175.510 0.349 0.000 1.198 141 N CA -0.054 53.117 53.050 0.202 0.000 0.838 141 N CB -0.281 38.263 38.487 0.094 0.000 1.011 141 N HN 0.241 nan 8.380 nan 0.000 0.463 142 F N 2.856 122.950 119.950 0.239 0.000 2.087 142 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 142 F C 0.895 176.779 175.800 0.140 0.000 1.100 142 F CA 1.753 59.888 58.000 0.224 0.000 1.226 142 F CB -0.347 38.824 39.000 0.286 0.000 0.983 142 F HN 0.046 nan 8.300 nan 0.000 0.479 143 D N -0.170 120.262 120.400 0.054 0.000 2.351 143 D HA -0.141 4.498 4.640 -0.002 0.000 0.216 143 D C 1.828 178.076 176.300 -0.086 0.000 0.968 143 D CA 0.650 54.585 54.000 -0.108 0.000 0.899 143 D CB -0.193 40.625 40.800 0.031 0.000 0.907 143 D HN 0.246 nan 8.370 nan 0.000 0.514 144 K N 0.864 121.291 120.400 0.044 0.000 2.288 144 K HA -0.012 4.307 4.320 -0.002 0.000 0.201 144 K C 2.091 178.752 176.600 0.102 0.000 1.048 144 K CA 0.303 56.654 56.287 0.107 0.000 0.956 144 K CB -0.327 32.281 32.500 0.180 0.000 0.746 144 K HN 0.480 nan 8.250 nan 0.000 0.461 145 I N -1.670 118.854 120.570 -0.076 0.000 2.623 145 I HA -0.177 3.992 4.170 -0.002 0.000 0.261 145 I C 1.919 177.927 176.117 -0.181 0.000 1.204 145 I CA 1.233 62.363 61.300 -0.284 0.000 1.444 145 I CB -0.571 37.018 38.000 -0.684 0.000 1.094 145 I HN -0.125 nan 8.210 nan 0.000 0.451 146 A N 1.625 124.356 122.820 -0.148 0.000 2.172 146 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 146 A C 2.146 179.693 177.584 -0.061 0.000 1.154 146 A CA 1.062 53.034 52.037 -0.109 0.000 0.701 146 A CB -0.427 18.520 19.000 -0.090 0.000 0.789 146 A HN 0.596 nan 8.150 nan 0.000 0.465 147 K N -0.342 120.040 120.400 -0.030 0.000 2.374 147 K HA 0.056 4.375 4.320 -0.002 0.000 0.196 147 K C -0.371 176.224 176.600 -0.008 0.000 1.023 147 K CA 0.052 56.332 56.287 -0.012 0.000 1.103 147 K CB 0.395 32.898 32.500 0.006 0.000 0.848 147 K HN 0.211 nan 8.250 nan 0.000 0.528 148 D N 1.445 121.835 120.400 -0.017 0.000 2.473 148 D HA 0.137 4.776 4.640 -0.002 0.000 0.226 148 D C -2.132 174.138 176.300 -0.050 0.000 1.089 148 D CA -2.423 51.567 54.000 -0.016 0.000 0.883 148 D CB 1.623 42.431 40.800 0.012 0.000 1.029 148 D HN -0.158 nan 8.370 nan 0.000 0.517 149 P HA -0.075 nan 4.420 nan 0.000 0.223 149 P C 0.808 178.071 177.300 -0.061 0.000 1.144 149 P CA 0.833 63.904 63.100 -0.049 0.000 0.783 149 P CB 0.313 31.995 31.700 -0.031 0.000 0.771 150 K N -0.819 119.548 120.400 -0.055 0.000 2.487 150 K HA 0.123 4.442 4.320 -0.002 0.000 0.192 150 K C 0.493 177.029 176.600 -0.107 0.000 1.027 150 K CA 0.329 56.578 56.287 -0.062 0.000 1.054 150 K CB 0.104 32.584 32.500 -0.033 0.000 0.824 150 K HN 0.287 nan 8.250 nan 0.000 0.510 151 I N 1.953 122.443 120.570 -0.133 0.000 2.337 151 I HA 0.046 4.215 4.170 -0.002 0.000 0.285 151 I C 0.497 176.463 176.117 -0.252 0.000 1.041 151 I CA -0.245 60.940 61.300 -0.192 0.000 1.199 151 I CB 1.141 39.026 38.000 -0.192 0.000 1.370 151 I HN -0.001 nan 8.210 nan 0.000 0.470 152 D N 5.044 125.206 120.400 -0.397 0.000 2.213 152 D HA 0.146 4.785 4.640 -0.002 0.000 0.205 152 D C 0.709 176.763 176.300 -0.411 0.000 0.961 152 D CA 0.670 54.387 54.000 -0.471 0.000 0.853 152 D CB 0.873 41.122 40.800 -0.918 0.000 0.967 152 D HN 0.574 nan 8.370 nan 0.000 0.496 153 A N 0.358 122.865 122.820 -0.521 0.000 2.602 153 A HA 0.550 4.869 4.320 -0.002 0.000 0.290 153 A C -0.949 176.522 177.584 -0.188 0.000 1.114 153 A CA -0.684 51.164 52.037 -0.315 0.000 0.683 153 A CB 1.539 20.337 19.000 -0.337 0.000 1.281 153 A HN -0.040 nan 8.150 nan 0.000 0.416 154 V N -2.135 117.768 119.914 -0.017 0.000 2.919 154 V HA 0.852 4.971 4.120 -0.002 0.000 0.316 154 V C -1.076 175.218 176.094 0.332 0.000 1.077 154 V CA -0.781 61.608 62.300 0.148 0.000 0.977 154 V CB 1.829 33.749 31.823 0.160 0.000 1.039 154 V HN 1.240 nan 8.190 nan 0.000 0.441 155 Y N 3.513 123.953 120.300 0.233 0.000 2.402 155 Y HA 0.606 5.155 4.550 -0.002 0.000 0.325 155 Y C -0.423 175.519 175.900 0.070 0.000 1.009 155 Y CA -2.343 55.884 58.100 0.212 0.000 1.278 155 Y CB 1.026 39.645 38.460 0.265 0.000 1.105 155 Y HN 0.728 nan 8.280 nan 0.000 0.476 156 I N 7.584 128.341 120.570 0.312 0.000 2.421 156 I HA 0.151 4.320 4.170 -0.002 0.000 0.291 156 I C 0.283 176.349 176.117 -0.086 0.000 1.089 156 I CA 0.509 61.826 61.300 0.029 0.000 1.354 156 I CB 0.461 38.443 38.000 -0.031 0.000 1.413 156 I HN 0.508 nan 8.210 nan 0.000 0.513 157 I N 7.581 128.057 120.570 -0.157 0.000 3.061 157 I HA 0.266 4.435 4.170 -0.002 0.000 0.341 157 I C -0.107 175.970 176.117 -0.066 0.000 1.457 157 I CA -0.060 61.161 61.300 -0.132 0.000 0.921 157 I CB -0.138 37.736 38.000 -0.211 0.000 1.845 157 I HN 0.419 nan 8.210 nan 0.000 0.535 158 L N 2.493 123.676 121.223 -0.067 0.000 2.400 158 L HA 0.579 4.918 4.340 -0.002 0.000 0.264 158 L C -2.030 174.740 176.870 -0.167 0.000 1.061 158 L CA -1.979 52.773 54.840 -0.146 0.000 0.799 158 L CB 0.735 42.645 42.059 -0.249 0.000 1.240 158 L HN -0.039 nan 8.230 nan 0.000 0.461 159 P HA 0.023 nan 4.420 nan 0.000 0.268 159 P C -0.358 176.415 177.300 -0.879 0.000 1.208 159 P CA -0.156 62.151 63.100 -1.321 0.000 0.777 159 P CB 0.427 30.967 31.700 -1.933 0.000 0.875 160 N N 1.423 119.608 118.700 -0.858 0.000 2.069 160 N HA -0.204 4.535 4.740 -0.002 0.000 0.196 160 N C 1.703 176.835 175.510 -0.631 0.000 1.024 160 N CA 2.211 54.740 53.050 -0.868 0.000 0.869 160 N CB -1.348 36.983 38.487 -0.259 0.000 1.035 160 N HN 0.571 nan 8.380 nan 0.000 0.434 161 S N 0.129 115.609 115.700 -0.366 0.000 2.500 161 S HA 0.013 4.482 4.470 -0.002 0.000 0.239 161 S C 1.734 176.236 174.600 -0.164 0.000 0.989 161 S CA 0.497 58.574 58.200 -0.204 0.000 0.951 161 S CB -0.360 62.761 63.200 -0.132 0.000 0.759 161 S HN 0.316 nan 8.310 nan 0.000 0.523 162 L N -0.293 120.810 121.223 -0.200 0.000 2.616 162 L HA 0.302 4.641 4.340 -0.002 0.000 0.229 162 L C 2.179 179.152 176.870 0.171 0.000 1.110 162 L CA 0.034 54.867 54.840 -0.012 0.000 0.884 162 L CB -0.462 41.568 42.059 -0.048 0.000 1.115 162 L HN 0.361 nan 8.230 nan 0.000 0.481 163 H N 0.662 119.734 119.070 0.002 0.000 2.265 163 H HA -0.210 4.345 4.556 -0.002 0.000 0.295 163 H C 2.409 177.785 175.328 0.080 0.000 1.084 163 H CA 1.099 57.172 56.048 0.042 0.000 1.261 163 H CB 0.132 29.906 29.762 0.021 0.000 1.360 163 H HN 0.412 nan 8.280 nan 0.000 0.487 164 A N 1.191 124.125 122.820 0.189 0.000 1.896 164 A HA -0.337 3.982 4.320 -0.002 0.000 0.220 164 A C 2.218 179.851 177.584 0.081 0.000 1.206 164 A CA 2.225 54.336 52.037 0.123 0.000 0.647 164 A CB -0.829 18.214 19.000 0.071 0.000 0.828 164 A HN 0.617 nan 8.150 nan 0.000 0.455 165 E N -1.249 118.963 120.200 0.020 0.000 2.049 165 E HA -0.227 4.122 4.350 -0.002 0.000 0.198 165 E C 1.710 178.177 176.600 -0.222 0.000 1.007 165 E CA 1.784 58.100 56.400 -0.140 0.000 0.809 165 E CB -0.263 29.268 29.700 -0.281 0.000 0.749 165 E HN 0.647 nan 8.360 nan 0.000 0.450 166 F N 0.271 120.185 119.950 -0.058 0.000 2.456 166 F HA 0.062 4.588 4.527 -0.002 0.000 0.298 166 F C 2.256 178.055 175.800 -0.001 0.000 1.104 166 F CA 0.653 58.591 58.000 -0.103 0.000 1.435 166 F CB -0.285 38.529 39.000 -0.309 0.000 1.078 166 F HN 0.122 nan 8.300 nan 0.000 0.546 167 A N 0.711 123.609 122.820 0.130 0.000 1.855 167 A HA -0.130 4.189 4.320 -0.002 0.000 0.215 167 A C 2.233 179.805 177.584 -0.020 0.000 1.191 167 A CA 1.535 53.564 52.037 -0.013 0.000 0.613 167 A CB -0.998 18.058 19.000 0.092 0.000 0.829 167 A HN 0.327 nan 8.150 nan 0.000 0.442 168 I N -0.815 119.854 120.570 0.164 0.000 2.127 168 I HA -0.306 3.862 4.170 -0.002 0.000 0.241 168 I C 2.805 179.032 176.117 0.183 0.000 1.075 168 I CA 1.689 63.139 61.300 0.249 0.000 1.334 168 I CB -0.386 37.699 38.000 0.141 0.000 1.040 168 I HN 0.288 nan 8.210 nan 0.000 0.405 169 R N 0.610 121.183 120.500 0.121 0.000 2.105 169 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 169 R C 2.420 178.833 176.300 0.189 0.000 1.135 169 R CA 1.510 57.710 56.100 0.166 0.000 0.967 169 R CB -0.507 29.919 30.300 0.211 0.000 0.861 169 R HN 0.420 nan 8.270 nan 0.000 0.442 170 A N 0.719 123.665 122.820 0.210 0.000 1.877 170 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 170 A C 1.846 179.389 177.584 -0.068 0.000 1.186 170 A CA 1.213 53.260 52.037 0.017 0.000 0.620 170 A CB -0.572 18.407 19.000 -0.034 0.000 0.822 170 A HN 0.173 nan 8.150 nan 0.000 0.443 171 F N 0.456 120.439 119.950 0.054 0.000 2.102 171 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 171 F C 2.265 178.051 175.800 -0.023 0.000 1.105 171 F CA 1.676 59.678 58.000 0.003 0.000 1.239 171 F CB -0.495 38.517 39.000 0.020 0.000 0.991 171 F HN 0.158 nan 8.300 nan 0.000 0.474 172 K N -0.186 120.326 120.400 0.186 0.000 2.209 172 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 172 K C 1.836 178.451 176.600 0.025 0.000 1.048 172 K CA 1.074 57.412 56.287 0.086 0.000 0.940 172 K CB -0.408 32.132 32.500 0.067 0.000 0.729 172 K HN 0.204 nan 8.250 nan 0.000 0.451 173 A N 0.757 123.570 122.820 -0.012 0.000 2.276 173 A HA 0.203 4.522 4.320 -0.002 0.000 0.212 173 A C 1.166 178.701 177.584 -0.082 0.000 1.230 173 A CA 0.567 52.552 52.037 -0.086 0.000 0.844 173 A CB -0.533 18.345 19.000 -0.204 0.000 0.860 173 A HN 0.384 nan 8.150 nan 0.000 0.486 174 G N -0.172 108.609 108.800 -0.031 0.000 2.249 174 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.273 174 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.273 174 G C -0.034 174.802 174.900 -0.107 0.000 1.036 174 G CA 0.647 45.717 45.100 -0.049 0.000 0.824 174 G HN 0.445 nan 8.290 nan 0.000 0.504 175 K N -0.373 119.968 120.400 -0.098 0.000 2.281 175 K HA 0.552 4.871 4.320 -0.002 0.000 0.242 175 K C 0.198 176.727 176.600 -0.118 0.000 0.971 175 K CA -0.968 55.223 56.287 -0.160 0.000 0.834 175 K CB 1.164 33.560 32.500 -0.173 0.000 1.181 175 K HN 0.414 nan 8.250 nan 0.000 0.435 176 H N -0.703 118.366 119.070 -0.002 0.000 2.603 176 H HA 0.320 4.875 4.556 -0.002 0.000 0.370 176 H C -0.325 174.978 175.328 -0.043 0.000 1.225 176 H CA -0.222 55.883 56.048 0.096 0.000 1.410 176 H CB 0.899 30.745 29.762 0.139 0.000 1.495 176 H HN 0.021 nan 8.280 nan 0.000 0.602 177 V N 2.498 122.493 119.914 0.135 0.000 2.482 177 V HA 0.143 4.262 4.120 -0.002 0.000 0.295 177 V C -0.654 175.490 176.094 0.084 0.000 1.026 177 V CA -0.686 61.591 62.300 -0.038 0.000 0.856 177 V CB 1.438 32.992 31.823 -0.448 0.000 1.001 177 V HN 0.618 nan 8.190 nan 0.000 0.424 178 M N 6.052 125.703 119.600 0.085 0.000 2.088 178 M HA 0.620 5.099 4.480 -0.002 0.000 0.346 178 M C -0.825 175.516 176.300 0.068 0.000 1.111 178 M CA 0.200 55.499 55.300 -0.001 0.000 1.017 178 M CB 0.848 33.314 32.600 -0.224 0.000 1.568 178 M HN 0.777 nan 8.290 nan 0.000 0.445 179 C N 5.356 124.683 119.300 0.044 0.000 2.455 179 C HA 0.622 5.081 4.460 -0.002 0.000 0.320 179 C C 0.016 174.989 174.990 -0.029 0.000 1.226 179 C CA -0.611 58.413 59.018 0.010 0.000 1.569 179 C CB 1.242 28.960 27.740 -0.038 0.000 2.200 179 C HN 0.896 nan 8.230 nan 0.000 0.491 180 E N 2.430 122.576 120.200 -0.089 0.000 2.410 180 E HA 0.253 4.602 4.350 -0.002 0.000 0.255 180 E C -0.283 176.245 176.600 -0.119 0.000 1.194 180 E CA 0.176 56.545 56.400 -0.052 0.000 0.955 180 E CB 0.823 30.525 29.700 0.004 0.000 0.988 180 E HN 0.759 nan 8.360 nan 0.000 0.461 181 K N 0.498 120.825 120.400 -0.121 0.000 2.118 181 K HA 0.496 4.815 4.320 -0.002 0.000 0.254 181 K C -2.515 174.111 176.600 0.043 0.000 0.961 181 K CA -1.757 54.443 56.287 -0.144 0.000 0.876 181 K CB 0.233 32.428 32.500 -0.507 0.000 1.077 181 K HN 0.074 nan 8.250 nan 0.000 0.440 182 P HA -0.036 nan 4.420 nan 0.000 0.271 182 P C 0.464 177.853 177.300 0.148 0.000 1.216 182 P CA -0.376 62.752 63.100 0.047 0.000 0.776 182 P CB 0.938 32.665 31.700 0.044 0.000 0.881 183 M N 2.215 121.879 119.600 0.106 0.000 2.151 183 M HA -0.218 4.261 4.480 -0.002 0.000 0.256 183 M C 0.536 176.991 176.300 0.258 0.000 1.072 183 M CA 2.620 58.020 55.300 0.168 0.000 1.090 183 M CB -0.284 32.387 32.600 0.118 0.000 1.294 183 M HN 0.592 nan 8.290 nan 0.000 0.415 184 A N -2.091 120.803 122.820 0.122 0.000 2.515 184 A HA 0.469 4.788 4.320 -0.002 0.000 0.299 184 A C 0.347 177.932 177.584 0.002 0.000 1.179 184 A CA -0.020 52.046 52.037 0.049 0.000 0.656 184 A CB 0.243 19.283 19.000 0.067 0.000 1.306 184 A HN 0.404 nan 8.150 nan 0.000 0.459 185 T N -1.555 112.988 114.554 -0.019 0.000 3.122 185 T HA 0.463 4.812 4.350 -0.002 0.000 0.250 185 T C 0.405 175.112 174.700 0.013 0.000 1.067 185 T CA 0.742 62.842 62.100 -0.001 0.000 0.966 185 T CB -0.915 67.945 68.868 -0.014 0.000 1.002 185 T HN 1.918 nan 8.240 nan 0.000 0.542 186 S N -0.813 114.892 115.700 0.009 0.000 2.550 186 S HA 0.513 4.982 4.470 -0.002 0.000 0.270 186 S C 0.631 175.226 174.600 -0.007 0.000 1.145 186 S CA -0.580 57.621 58.200 0.003 0.000 0.852 186 S CB 1.527 64.727 63.200 -0.001 0.000 1.119 186 S HN -0.110 nan 8.310 nan 0.000 0.465 187 V N 2.044 121.942 119.914 -0.027 0.000 2.295 187 V HA -0.094 4.025 4.120 -0.002 0.000 0.246 187 V C 3.102 179.174 176.094 -0.036 0.000 1.049 187 V CA 2.509 64.778 62.300 -0.052 0.000 1.024 187 V CB -1.682 30.081 31.823 -0.100 0.000 0.648 187 V HN 1.061 nan 8.190 nan 0.000 0.447 188 A N 0.056 122.858 122.820 -0.031 0.000 1.917 188 A HA -0.316 4.003 4.320 -0.002 0.000 0.219 188 A C 1.990 179.573 177.584 -0.002 0.000 1.182 188 A CA 2.341 54.366 52.037 -0.020 0.000 0.633 188 A CB -0.761 18.229 19.000 -0.017 0.000 0.819 188 A HN 0.536 nan 8.150 nan 0.000 0.448 189 D N -0.818 119.586 120.400 0.006 0.000 2.178 189 D HA -0.097 4.542 4.640 -0.002 0.000 0.201 189 D C 1.973 178.300 176.300 0.045 0.000 0.980 189 D CA 1.117 55.132 54.000 0.024 0.000 0.842 189 D CB -0.509 40.305 40.800 0.023 0.000 0.948 189 D HN 0.476 nan 8.370 nan 0.000 0.472 190 C N 0.080 119.402 119.300 0.036 0.000 2.453 190 C HA -0.108 4.351 4.460 -0.002 0.000 0.277 190 C C 2.664 177.684 174.990 0.050 0.000 1.262 190 C CA 0.456 59.506 59.018 0.053 0.000 1.718 190 C CB -0.775 26.985 27.740 0.032 0.000 2.031 190 C HN 0.316 nan 8.230 nan 0.000 0.480 191 Q N 1.005 120.817 119.800 0.021 0.000 2.124 191 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 191 Q C 2.300 178.313 176.000 0.022 0.000 0.977 191 Q CA 1.657 57.468 55.803 0.013 0.000 0.850 191 Q CB -0.337 28.395 28.738 -0.010 0.000 0.901 191 Q HN 0.562 nan 8.270 nan 0.000 0.429 192 R N -0.809 119.708 120.500 0.029 0.000 2.115 192 R HA -0.061 4.278 4.340 -0.002 0.000 0.230 192 R C 2.324 178.663 176.300 0.065 0.000 1.111 192 R CA 1.600 57.721 56.100 0.035 0.000 0.976 192 R CB -0.289 30.032 30.300 0.035 0.000 0.870 192 R HN 0.386 nan 8.270 nan 0.000 0.445 193 M N 0.206 119.868 119.600 0.104 0.000 2.132 193 M HA -0.115 4.364 4.480 -0.002 0.000 0.263 193 M C 2.232 178.605 176.300 0.123 0.000 1.065 193 M CA 1.591 57.008 55.300 0.193 0.000 1.122 193 M CB -0.204 32.529 32.600 0.222 0.000 1.365 193 M HN 0.079 nan 8.290 nan 0.000 0.411 194 I N 0.262 120.872 120.570 0.067 0.000 2.142 194 I HA -0.323 3.846 4.170 -0.002 0.000 0.240 194 I C 1.939 178.014 176.117 -0.071 0.000 1.078 194 I CA 1.214 62.519 61.300 0.008 0.000 1.343 194 I CB -0.695 37.323 38.000 0.029 0.000 1.046 194 I HN 0.278 nan 8.210 nan 0.000 0.405 195 D N 1.335 121.709 120.400 -0.043 0.000 2.103 195 D HA -0.215 4.424 4.640 -0.002 0.000 0.190 195 D C 2.244 178.470 176.300 -0.122 0.000 0.997 195 D CA 1.866 55.828 54.000 -0.063 0.000 0.833 195 D CB -0.401 40.382 40.800 -0.029 0.000 0.961 195 D HN 0.366 nan 8.370 nan 0.000 0.447 196 A N 1.085 123.839 122.820 -0.109 0.000 1.948 196 A HA -0.125 4.194 4.320 -0.002 0.000 0.220 196 A C 2.327 179.577 177.584 -0.557 0.000 1.177 196 A CA 2.608 54.551 52.037 -0.158 0.000 0.636 196 A CB -0.770 18.276 19.000 0.077 0.000 0.815 196 A HN 0.267 nan 8.150 nan 0.000 0.449 197 A N -0.146 122.143 122.820 -0.886 0.000 1.858 197 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 197 A C 2.114 179.359 177.584 -0.564 0.000 1.190 197 A CA 1.872 53.121 52.037 -1.314 0.000 0.617 197 A CB -0.477 18.080 19.000 -0.737 0.000 0.827 197 A HN 0.550 nan 8.150 nan 0.000 0.443 198 K N -0.356 119.858 120.400 -0.310 0.000 2.147 198 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 198 K C 2.235 178.746 176.600 -0.147 0.000 1.049 198 K CA 1.017 57.203 56.287 -0.169 0.000 0.936 198 K CB -0.295 32.143 32.500 -0.104 0.000 0.722 198 K HN 0.459 nan 8.250 nan 0.000 0.446 199 A N 1.317 124.039 122.820 -0.163 0.000 1.930 199 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 199 A C 2.242 179.768 177.584 -0.097 0.000 1.175 199 A CA 1.729 53.703 52.037 -0.106 0.000 0.627 199 A CB -0.426 18.524 19.000 -0.083 0.000 0.815 199 A HN 0.313 nan 8.150 nan 0.000 0.443 200 A N -1.380 121.355 122.820 -0.141 0.000 2.218 200 A HA 0.174 4.493 4.320 -0.002 0.000 0.209 200 A C 0.905 178.441 177.584 -0.080 0.000 1.168 200 A CA 0.695 52.685 52.037 -0.079 0.000 0.804 200 A CB -0.687 18.307 19.000 -0.011 0.000 0.834 200 A HN 0.760 nan 8.150 nan 0.000 0.482 201 N N -0.716 117.920 118.700 -0.106 0.000 2.727 201 N HA -0.139 4.600 4.740 -0.002 0.000 0.251 201 N C -1.101 174.390 175.510 -0.030 0.000 1.040 201 N CA 0.461 53.475 53.050 -0.060 0.000 0.712 201 N CB -0.471 37.996 38.487 -0.033 0.000 0.912 201 N HN 0.266 nan 8.380 nan 0.000 0.545 202 K N 0.885 121.262 120.400 -0.039 0.000 2.443 202 K HA 0.418 4.737 4.320 -0.002 0.000 0.251 202 K C -0.132 176.624 176.600 0.260 0.000 0.972 202 K CA -0.711 55.636 56.287 0.100 0.000 0.833 202 K CB 1.194 33.766 32.500 0.119 0.000 1.317 202 K HN 0.072 nan 8.250 nan 0.000 0.441 203 K N 1.090 121.818 120.400 0.548 0.000 2.202 203 K HA 0.277 4.596 4.320 -0.002 0.000 0.264 203 K C -0.133 176.723 176.600 0.426 0.000 1.010 203 K CA -0.720 55.785 56.287 0.363 0.000 0.940 203 K CB 0.363 33.005 32.500 0.237 0.000 0.983 203 K HN 0.347 nan 8.250 nan 0.000 0.475 204 L N 2.882 124.295 121.223 0.318 0.000 2.415 204 L HA 0.418 4.757 4.340 -0.002 0.000 0.268 204 L C -1.055 175.960 176.870 0.243 0.000 0.984 204 L CA -0.177 54.880 54.840 0.362 0.000 0.853 204 L CB 1.303 43.587 42.059 0.374 0.000 1.215 204 L HN 0.674 nan 8.230 nan 0.000 0.419 205 M N 4.870 124.590 119.600 0.200 0.000 2.383 205 M HA 0.595 5.074 4.480 -0.002 0.000 0.325 205 M C -1.337 175.037 176.300 0.123 0.000 1.092 205 M CA -0.691 54.712 55.300 0.172 0.000 0.961 205 M CB 1.455 34.141 32.600 0.143 0.000 1.672 205 M HN 0.403 nan 8.290 nan 0.000 0.438 206 I N 3.121 123.781 120.570 0.149 0.000 2.392 206 I HA 0.293 4.462 4.170 -0.002 0.000 0.295 206 I C 1.125 177.224 176.117 -0.029 0.000 0.985 206 I CA -0.595 60.726 61.300 0.035 0.000 1.221 206 I CB 1.035 39.059 38.000 0.040 0.000 1.366 206 I HN 0.909 nan 8.210 nan 0.000 0.467 207 G N 5.916 114.653 108.800 -0.105 0.000 2.991 207 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.262 207 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.262 207 G C -0.261 174.591 174.900 -0.080 0.000 0.765 207 G CA -0.014 45.075 45.100 -0.018 0.000 2.051 207 G HN 0.453 nan 8.290 nan 0.000 0.602 208 Y N 0.969 121.292 120.300 0.038 0.000 2.724 208 Y HA 0.138 4.687 4.550 -0.002 0.000 0.332 208 Y C 2.134 178.038 175.900 0.007 0.000 1.276 208 Y CA -1.122 56.891 58.100 -0.144 0.000 1.597 208 Y CB 0.242 38.280 38.460 -0.703 0.000 1.584 208 Y HN 0.587 nan 8.280 nan 0.000 0.478 209 R N -1.434 119.231 120.500 0.277 0.000 2.170 209 R HA -0.180 4.159 4.340 -0.002 0.000 0.242 209 R C 1.265 177.680 176.300 0.191 0.000 1.145 209 R CA 1.921 58.179 56.100 0.263 0.000 0.984 209 R CB -1.182 29.219 30.300 0.168 0.000 0.869 209 R HN 0.492 nan 8.270 nan 0.000 0.455 210 C N 0.792 120.209 119.300 0.195 0.000 2.437 210 C HA 0.023 4.482 4.460 -0.002 0.000 0.283 210 C C 1.633 176.618 174.990 -0.010 0.000 1.424 210 C CA 0.300 59.411 59.018 0.155 0.000 1.782 210 C CB -1.410 26.552 27.740 0.370 0.000 1.833 210 C HN 0.570 nan 8.230 nan 0.000 0.532 211 H N -2.107 116.761 119.070 -0.337 0.000 2.543 211 H HA 0.009 4.564 4.556 -0.002 0.000 0.269 211 H C 0.130 174.689 175.328 -1.281 0.000 1.005 211 H CA 0.543 56.072 56.048 -0.866 0.000 1.146 211 H CB 0.099 29.278 29.762 -0.971 0.000 1.353 211 H HN 0.609 nan 8.280 nan 0.000 0.595 212 Y N -0.820 119.464 120.300 -0.027 0.000 2.863 212 Y HA 0.121 4.670 4.550 -0.002 0.000 0.254 212 Y C -0.409 175.449 175.900 -0.071 0.000 1.124 212 Y CA -0.881 57.180 58.100 -0.065 0.000 1.203 212 Y CB 0.367 38.781 38.460 -0.077 0.000 1.269 212 Y HN 0.033 nan 8.280 nan 0.000 0.586 213 D N 1.298 121.697 120.400 -0.003 0.000 2.274 213 D HA 0.280 4.919 4.640 -0.002 0.000 0.239 213 D C -1.907 174.383 176.300 -0.016 0.000 1.104 213 D CA -2.152 51.835 54.000 -0.021 0.000 0.840 213 D CB 1.797 42.581 40.800 -0.027 0.000 1.100 213 D HN -0.126 nan 8.370 nan 0.000 0.477 214 P HA -0.251 nan 4.420 nan 0.000 0.214 214 P C 1.516 178.818 177.300 0.003 0.000 1.172 214 P CA 1.458 64.560 63.100 0.004 0.000 0.925 214 P CB 0.072 31.780 31.700 0.013 0.000 0.793 215 M N -1.478 118.127 119.600 0.007 0.000 2.149 215 M HA -0.170 4.309 4.480 -0.002 0.000 0.261 215 M C 1.742 178.059 176.300 0.028 0.000 1.064 215 M CA 1.752 57.061 55.300 0.014 0.000 1.102 215 M CB -2.266 30.340 32.600 0.010 0.000 1.369 215 M HN -0.031 nan 8.290 nan 0.000 0.408 216 N N -0.145 118.575 118.700 0.032 0.000 2.084 216 N HA -0.112 4.627 4.740 -0.002 0.000 0.190 216 N C 1.665 177.196 175.510 0.034 0.000 1.030 216 N CA 1.053 54.149 53.050 0.077 0.000 0.849 216 N CB -0.064 38.475 38.487 0.087 0.000 1.012 216 N HN 0.175 nan 8.380 nan 0.000 0.423 217 R N 0.637 121.120 120.500 -0.029 0.000 2.120 217 R HA 0.067 4.405 4.340 -0.002 0.000 0.234 217 R C 1.963 178.258 176.300 -0.009 0.000 1.123 217 R CA 0.983 57.052 56.100 -0.051 0.000 0.975 217 R CB -1.106 29.155 30.300 -0.065 0.000 0.866 217 R HN 0.268 nan 8.270 nan 0.000 0.446 218 A N 1.205 124.028 122.820 0.006 0.000 1.933 218 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 218 A C 2.376 179.975 177.584 0.024 0.000 1.175 218 A CA 1.720 53.765 52.037 0.013 0.000 0.628 218 A CB -0.491 18.518 19.000 0.015 0.000 0.814 218 A HN 0.325 nan 8.150 nan 0.000 0.444 219 A N -0.717 122.129 122.820 0.043 0.000 1.898 219 A HA 0.042 4.361 4.320 -0.002 0.000 0.216 219 A C 2.202 179.822 177.584 0.060 0.000 1.181 219 A CA 1.590 53.663 52.037 0.060 0.000 0.620 219 A CB -0.907 18.154 19.000 0.101 0.000 0.819 219 A HN 0.356 nan 8.150 nan 0.000 0.442 220 V N 0.249 120.206 119.914 0.073 0.000 2.407 220 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 220 V C 2.558 178.668 176.094 0.026 0.000 1.055 220 V CA 2.453 64.791 62.300 0.065 0.000 1.049 220 V CB -0.561 31.293 31.823 0.051 0.000 0.662 220 V HN 0.708 nan 8.190 nan 0.000 0.455 221 K N 0.332 120.741 120.400 0.015 0.000 2.097 221 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 221 K C 2.160 178.763 176.600 0.005 0.000 1.050 221 K CA 1.564 57.855 56.287 0.006 0.000 0.938 221 K CB -0.180 32.322 32.500 0.002 0.000 0.718 221 K HN 0.573 nan 8.250 nan 0.000 0.442 222 L N -0.739 120.488 121.223 0.008 0.000 2.156 222 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 222 L C 1.931 178.799 176.870 -0.003 0.000 1.095 222 L CA 1.276 56.117 54.840 0.003 0.000 0.770 222 L CB -0.517 41.545 42.059 0.005 0.000 0.914 222 L HN 0.136 nan 8.230 nan 0.000 0.439 223 I N 0.320 120.889 120.570 -0.002 0.000 2.252 223 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 223 I C 2.737 178.843 176.117 -0.018 0.000 1.102 223 I CA 0.736 62.027 61.300 -0.016 0.000 1.385 223 I CB -0.356 37.629 38.000 -0.025 0.000 1.064 223 I HN 0.265 nan 8.210 nan 0.000 0.414 224 R N 1.134 121.628 120.500 -0.009 0.000 2.193 224 R HA -0.110 4.229 4.340 -0.002 0.000 0.229 224 R C 1.353 177.648 176.300 -0.007 0.000 1.110 224 R CA 0.901 56.997 56.100 -0.006 0.000 0.988 224 R CB -0.579 29.723 30.300 0.003 0.000 0.871 224 R HN 0.531 nan 8.270 nan 0.000 0.458 225 E N 0.435 120.631 120.200 -0.007 0.000 2.465 225 E HA -0.011 4.338 4.350 -0.002 0.000 0.191 225 E C -0.258 176.335 176.600 -0.011 0.000 1.053 225 E CA -0.295 56.100 56.400 -0.008 0.000 0.869 225 E CB -0.153 29.544 29.700 -0.006 0.000 0.977 225 E HN 0.135 nan 8.360 nan 0.000 0.483 226 N N 1.470 120.162 118.700 -0.014 0.000 2.740 226 N HA -0.240 4.499 4.740 -0.002 0.000 0.248 226 N C 0.279 175.779 175.510 -0.017 0.000 1.062 226 N CA 0.578 53.617 53.050 -0.018 0.000 0.704 226 N CB -0.880 37.597 38.487 -0.016 0.000 0.968 226 N HN 0.281 nan 8.380 nan 0.000 0.547 227 Q N -0.995 118.795 119.800 -0.016 0.000 2.432 227 Q HA 0.071 4.410 4.340 -0.002 0.000 0.205 227 Q C 0.859 176.848 176.000 -0.017 0.000 0.945 227 Q CA 0.574 56.367 55.803 -0.016 0.000 0.924 227 Q CB 0.308 29.038 28.738 -0.013 0.000 1.016 227 Q HN 0.392 nan 8.270 nan 0.000 0.503 228 L N -1.003 120.208 121.223 -0.020 0.000 2.664 228 L HA 0.242 4.581 4.340 -0.002 0.000 0.233 228 L C 1.018 177.873 176.870 -0.024 0.000 1.113 228 L CA 0.913 55.740 54.840 -0.022 0.000 0.896 228 L CB 0.063 42.106 42.059 -0.027 0.000 1.163 228 L HN 0.230 nan 8.230 nan 0.000 0.497 229 G N 0.218 109.004 108.800 -0.024 0.000 2.598 229 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.244 229 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.244 229 G C 0.103 174.985 174.900 -0.029 0.000 1.302 229 G CA -0.011 45.075 45.100 -0.023 0.000 0.903 229 G HN 0.270 nan 8.290 nan 0.000 0.575 230 K N 0.344 120.728 120.400 -0.027 0.000 2.416 230 K HA 0.382 4.701 4.320 -0.002 0.000 0.283 230 K C 0.707 177.282 176.600 -0.041 0.000 1.037 230 K CA -0.319 55.948 56.287 -0.033 0.000 0.995 230 K CB -0.127 32.358 32.500 -0.025 0.000 0.938 230 K HN 0.451 nan 8.250 nan 0.000 0.475 231 L N 3.982 125.170 121.223 -0.059 0.000 2.367 231 L HA 0.226 4.564 4.340 -0.002 0.000 0.275 231 L C 1.248 178.077 176.870 -0.068 0.000 1.129 231 L CA -0.049 54.745 54.840 -0.077 0.000 0.839 231 L CB 1.199 43.185 42.059 -0.121 0.000 1.133 231 L HN 1.015 nan 8.230 nan 0.000 0.453 232 G N 2.757 111.523 108.800 -0.056 0.000 2.599 232 G HA2 0.233 4.192 3.960 -0.002 0.000 0.196 232 G HA3 0.233 4.192 3.960 -0.002 0.000 0.196 232 G C -0.198 174.688 174.900 -0.024 0.000 1.148 232 G CA 0.053 45.133 45.100 -0.035 0.000 0.809 232 G HN 0.424 nan 8.290 nan 0.000 0.764 233 M N 1.724 121.305 119.600 -0.030 0.000 2.224 233 M HA 0.650 5.129 4.480 -0.002 0.000 0.281 233 M C -1.925 174.352 176.300 -0.038 0.000 1.025 233 M CA -0.713 54.585 55.300 -0.004 0.000 0.954 233 M CB 2.297 34.914 32.600 0.029 0.000 1.639 233 M HN -0.177 nan 8.290 nan 0.000 0.461 234 V N 4.075 123.953 119.914 -0.059 0.000 2.448 234 V HA 0.735 4.854 4.120 -0.002 0.000 0.295 234 V C -0.365 175.612 176.094 -0.196 0.000 1.025 234 V CA -0.457 61.762 62.300 -0.134 0.000 0.859 234 V CB 2.025 33.728 31.823 -0.200 0.000 0.988 234 V HN 0.893 nan 8.190 nan 0.000 0.431 235 T N 3.257 117.663 114.554 -0.248 0.000 2.856 235 T HA 0.753 5.102 4.350 -0.002 0.000 0.283 235 T C -0.083 174.448 174.700 -0.282 0.000 1.008 235 T CA -0.553 61.283 62.100 -0.441 0.000 0.997 235 T CB 1.766 70.388 68.868 -0.409 0.000 0.992 235 T HN 0.912 nan 8.240 nan 0.000 0.454 236 T N -0.297 114.065 114.554 -0.321 0.000 2.900 236 T HA 0.719 5.068 4.350 -0.002 0.000 0.303 236 T C -2.040 172.605 174.700 -0.091 0.000 1.142 236 T CA -0.855 61.185 62.100 -0.100 0.000 1.007 236 T CB 2.266 71.037 68.868 -0.162 0.000 1.156 236 T HN 0.421 nan 8.240 nan 0.000 0.490 237 D N 1.805 122.256 120.400 0.084 0.000 2.966 237 D HA 0.359 4.998 4.640 -0.002 0.000 0.222 237 D C -1.241 175.132 176.300 0.122 0.000 1.292 237 D CA -0.565 53.462 54.000 0.046 0.000 0.907 237 D CB 2.004 42.803 40.800 -0.001 0.000 1.621 237 D HN 0.583 nan 8.370 nan 0.000 0.557 238 N N 1.047 119.828 118.700 0.135 0.000 2.519 238 N HA 0.374 5.113 4.740 -0.002 0.000 0.286 238 N C -1.339 174.232 175.510 0.102 0.000 1.079 238 N CA -0.408 52.724 53.050 0.136 0.000 0.878 238 N CB 2.075 40.713 38.487 0.253 0.000 1.375 238 N HN 0.186 nan 8.380 nan 0.000 0.514 239 S N 0.988 116.726 115.700 0.064 0.000 2.556 239 S HA 0.592 5.061 4.470 -0.002 0.000 0.271 239 S C -1.487 173.154 174.600 0.068 0.000 1.135 239 S CA -0.799 57.445 58.200 0.074 0.000 0.858 239 S CB 2.972 66.207 63.200 0.058 0.000 1.114 239 S HN 0.422 nan 8.310 nan 0.000 0.468 240 D N 0.654 121.120 120.400 0.110 0.000 2.769 240 D HA 0.252 4.891 4.640 -0.002 0.000 0.219 240 D C -1.162 175.208 176.300 0.117 0.000 1.245 240 D CA -0.366 53.684 54.000 0.084 0.000 0.801 240 D CB 2.172 43.005 40.800 0.055 0.000 1.598 240 D HN 0.312 nan 8.370 nan 0.000 0.485 241 V N 3.074 123.033 119.914 0.074 0.000 2.485 241 V HA 0.050 4.169 4.120 -0.002 0.000 0.287 241 V C 0.911 177.018 176.094 0.023 0.000 1.022 241 V CA 0.030 62.373 62.300 0.072 0.000 1.067 241 V CB 0.477 32.328 31.823 0.048 0.000 0.967 241 V HN 0.539 nan 8.190 nan 0.000 0.479 242 M N 5.572 125.180 119.600 0.014 0.000 2.227 242 M HA 0.227 4.706 4.480 -0.002 0.000 0.349 242 M C -0.335 175.895 176.300 -0.116 0.000 1.443 242 M CA 0.320 55.538 55.300 -0.136 0.000 1.110 242 M CB 0.243 32.718 32.600 -0.209 0.000 1.773 242 M HN 0.626 nan 8.290 nan 0.000 0.463 243 D N 4.223 124.543 120.400 -0.134 0.000 2.464 243 D HA 0.143 4.782 4.640 -0.002 0.000 0.243 243 D C 0.667 176.888 176.300 -0.130 0.000 1.104 243 D CA -0.147 53.789 54.000 -0.107 0.000 0.883 243 D CB 0.941 41.700 40.800 -0.069 0.000 1.050 243 D HN 0.765 nan 8.370 nan 0.000 0.524 244 Q N 2.617 122.332 119.800 -0.143 0.000 2.443 244 Q HA -0.168 4.171 4.340 -0.002 0.000 0.213 244 Q C 0.332 176.275 176.000 -0.096 0.000 0.982 244 Q CA 1.119 56.839 55.803 -0.139 0.000 0.894 244 Q CB -0.391 28.261 28.738 -0.143 0.000 0.947 244 Q HN 0.534 nan 8.270 nan 0.000 0.480 245 N N 1.090 119.744 118.700 -0.077 0.000 2.354 245 N HA -0.078 4.661 4.740 -0.002 0.000 0.179 245 N C 0.014 175.499 175.510 -0.042 0.000 1.021 245 N CA 0.306 53.325 53.050 -0.051 0.000 0.887 245 N CB 0.108 38.571 38.487 -0.040 0.000 0.974 245 N HN 0.222 nan 8.380 nan 0.000 0.437 246 D N 0.874 121.242 120.400 -0.054 0.000 2.348 246 D HA 0.057 4.696 4.640 -0.002 0.000 0.253 246 D C -1.782 174.494 176.300 -0.040 0.000 1.161 246 D CA -2.161 51.815 54.000 -0.040 0.000 0.876 246 D CB 1.325 42.095 40.800 -0.050 0.000 1.160 246 D HN -0.037 nan 8.370 nan 0.000 0.459 247 P HA -0.138 nan 4.420 nan 0.000 0.216 247 P C 0.874 178.198 177.300 0.040 0.000 1.150 247 P CA 1.781 64.896 63.100 0.025 0.000 0.843 247 P CB 0.170 31.899 31.700 0.048 0.000 0.787 248 A N -0.514 122.320 122.820 0.023 0.000 1.969 248 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 248 A C 2.095 179.505 177.584 -0.290 0.000 1.169 248 A CA 1.325 53.375 52.037 0.021 0.000 0.635 248 A CB -0.935 18.100 19.000 0.058 0.000 0.810 248 A HN 0.134 nan 8.150 nan 0.000 0.445 249 Q N -0.380 119.252 119.800 -0.279 0.000 2.389 249 Q HA -0.072 4.267 4.340 -0.002 0.000 0.204 249 Q C 1.843 177.601 176.000 -0.403 0.000 0.944 249 Q CA 0.904 56.455 55.803 -0.420 0.000 0.908 249 Q CB -0.306 28.251 28.738 -0.302 0.000 1.002 249 Q HN 0.812 nan 8.270 nan 0.000 0.493 250 Q N 0.105 119.765 119.800 -0.233 0.000 2.135 250 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 250 Q C 1.890 177.861 176.000 -0.048 0.000 0.981 250 Q CA 1.520 57.255 55.803 -0.114 0.000 0.856 250 Q CB -0.194 28.532 28.738 -0.020 0.000 0.902 250 Q HN 0.648 nan 8.270 nan 0.000 0.425 251 W N -0.165 121.119 121.300 -0.026 0.000 2.770 251 W HA 0.092 4.751 4.660 -0.001 0.000 0.256 251 W C 0.920 177.433 176.519 -0.011 0.000 1.291 251 W CA -0.058 57.275 57.345 -0.021 0.000 1.396 251 W CB -0.262 29.185 29.460 -0.022 0.000 1.114 251 W HN -0.003 nan 8.180 nan 0.000 0.637 252 R N 1.050 121.178 120.500 -0.619 0.000 2.280 252 R HA 0.043 4.382 4.340 -0.002 0.000 0.207 252 R C 2.064 178.276 176.300 -0.147 0.000 1.043 252 R CA 0.744 56.517 56.100 -0.545 0.000 1.006 252 R CB -0.140 29.681 30.300 -0.799 0.000 0.885 252 R HN 0.292 nan 8.270 nan 0.000 0.467 253 L N 0.111 121.266 121.223 -0.113 0.000 2.529 253 L HA 0.111 4.450 4.340 -0.002 0.000 0.223 253 L C 0.458 177.347 176.870 0.031 0.000 1.113 253 L CA 0.109 54.929 54.840 -0.034 0.000 0.861 253 L CB 0.034 42.039 42.059 -0.089 0.000 1.012 253 L HN -0.056 nan 8.230 nan 0.000 0.461 254 R N 1.020 121.562 120.500 0.069 0.000 2.196 254 R HA 0.136 4.475 4.340 -0.002 0.000 0.340 254 R C 0.996 177.359 176.300 0.105 0.000 1.043 254 R CA -0.078 56.074 56.100 0.086 0.000 0.883 254 R CB 1.119 31.487 30.300 0.113 0.000 1.078 254 R HN 0.141 nan 8.270 nan 0.000 0.462 255 R N 2.524 123.063 120.500 0.066 0.000 2.091 255 R HA -0.194 4.145 4.340 -0.002 0.000 0.238 255 R C 1.506 177.838 176.300 0.054 0.000 1.136 255 R CA 1.917 58.049 56.100 0.053 0.000 0.959 255 R CB 0.101 30.408 30.300 0.012 0.000 0.856 255 R HN 0.656 nan 8.270 nan 0.000 0.437 256 E N -0.108 120.118 120.200 0.043 0.000 2.209 256 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 256 E C 1.635 178.252 176.600 0.029 0.000 0.993 256 E CA 1.216 57.632 56.400 0.027 0.000 0.819 256 E CB 0.104 29.814 29.700 0.016 0.000 0.745 256 E HN 0.414 nan 8.360 nan 0.000 0.477 257 L N -0.875 120.394 121.223 0.076 0.000 2.362 257 L HA 0.178 4.517 4.340 -0.002 0.000 0.204 257 L C 2.299 179.259 176.870 0.150 0.000 1.060 257 L CA 0.752 55.632 54.840 0.067 0.000 0.827 257 L CB -0.029 42.104 42.059 0.124 0.000 1.027 257 L HN 0.051 nan 8.230 nan 0.000 0.474 258 A N -0.474 122.536 122.820 0.317 0.000 1.970 258 A HA 0.205 4.524 4.320 -0.002 0.000 0.216 258 A C 1.928 179.638 177.584 0.210 0.000 1.170 258 A CA 1.139 53.419 52.037 0.405 0.000 0.645 258 A CB -0.660 18.534 19.000 0.322 0.000 0.816 258 A HN 0.508 nan 8.150 nan 0.000 0.447 259 G N -2.839 106.038 108.800 0.129 0.000 2.179 259 G HA2 0.233 4.192 3.960 -0.002 0.000 0.260 259 G HA3 0.233 4.192 3.960 -0.002 0.000 0.260 259 G C 1.049 176.022 174.900 0.122 0.000 0.977 259 G CA 0.742 45.898 45.100 0.093 0.000 0.641 259 G HN 2.216 nan 8.290 nan 0.000 0.533 260 G N -2.307 106.570 108.800 0.128 0.000 2.341 260 G HA2 0.645 4.604 3.960 -0.002 0.000 0.293 260 G HA3 0.645 4.604 3.960 -0.002 0.000 0.293 260 G C 0.342 175.335 174.900 0.155 0.000 1.298 260 G CA 0.765 45.935 45.100 0.117 0.000 0.868 260 G HN 1.543 nan 8.290 nan 0.000 0.540 261 G N -0.901 107.980 108.800 0.135 0.000 2.882 261 G HA2 0.547 4.506 3.960 -0.002 0.000 0.164 261 G HA3 0.547 4.506 3.960 -0.002 0.000 0.164 261 G C 1.863 176.669 174.900 -0.156 0.000 1.429 261 G CA 1.461 46.623 45.100 0.104 0.000 1.059 261 G HN 1.913 nan 8.290 nan 0.000 0.581 262 S N -0.688 114.524 115.700 -0.814 0.000 2.441 262 S HA -0.183 4.286 4.470 -0.002 0.000 0.242 262 S C 2.271 176.695 174.600 -0.293 0.000 1.018 262 S CA 1.758 59.367 58.200 -0.985 0.000 0.988 262 S CB -0.310 62.285 63.200 -1.009 0.000 0.778 262 S HN 0.423 nan 8.310 nan 0.000 0.498 263 L N 0.442 121.574 121.223 -0.152 0.000 2.072 263 L HA 0.226 4.565 4.340 -0.002 0.000 0.205 263 L C 2.434 179.206 176.870 -0.163 0.000 1.079 263 L CA 1.606 56.334 54.840 -0.186 0.000 0.752 263 L CB -0.644 41.218 42.059 -0.328 0.000 0.906 263 L HN 0.231 nan 8.230 nan 0.000 0.436 264 M N -0.919 118.658 119.600 -0.040 0.000 2.254 264 M HA -0.132 4.347 4.480 -0.002 0.000 0.265 264 M C 1.785 178.108 176.300 0.039 0.000 1.066 264 M CA 1.461 56.766 55.300 0.008 0.000 1.123 264 M CB -0.966 31.706 32.600 0.120 0.000 1.388 264 M HN 0.364 nan 8.290 nan 0.000 0.425 265 D N 0.213 120.658 120.400 0.075 0.000 2.202 265 D HA 0.002 4.641 4.640 -0.002 0.000 0.214 265 D C 1.762 178.158 176.300 0.160 0.000 0.967 265 D CA 0.987 55.073 54.000 0.143 0.000 0.871 265 D CB 0.396 41.354 40.800 0.264 0.000 1.020 265 D HN 0.451 nan 8.370 nan 0.000 0.474 266 I N -4.528 116.136 120.570 0.157 0.000 4.592 266 I HA 0.464 4.633 4.170 -0.002 0.000 0.329 266 I C 1.963 178.261 176.117 0.301 0.000 1.309 266 I CA 0.030 61.523 61.300 0.321 0.000 1.243 266 I CB 0.159 38.331 38.000 0.288 0.000 1.241 266 I HN -0.032 nan 8.210 nan 0.000 0.434 267 G N 2.377 111.255 108.800 0.130 0.000 2.448 267 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.219 267 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.219 267 G C 1.586 176.520 174.900 0.057 0.000 1.127 267 G CA 0.877 46.078 45.100 0.169 0.000 0.766 267 G HN 0.487 nan 8.290 nan 0.000 0.552 268 I N -0.683 119.845 120.570 -0.071 0.000 2.399 268 I HA -0.244 3.925 4.170 -0.002 0.000 0.254 268 I C 2.203 178.295 176.117 -0.041 0.000 1.146 268 I CA 1.190 62.410 61.300 -0.133 0.000 1.412 268 I CB 0.019 37.917 38.000 -0.170 0.000 1.076 268 I HN 0.259 nan 8.210 nan 0.000 0.432 269 Y N 0.564 120.986 120.300 0.203 0.000 2.220 269 Y HA -0.065 4.484 4.550 -0.002 0.000 0.291 269 Y C 2.597 178.669 175.900 0.286 0.000 1.129 269 Y CA 1.517 59.803 58.100 0.311 0.000 1.161 269 Y CB -1.108 37.561 38.460 0.349 0.000 0.997 269 Y HN 0.164 nan 8.280 nan 0.000 0.522 270 G N -0.244 108.809 108.800 0.422 0.000 2.402 270 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 270 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 270 G C 1.655 176.569 174.900 0.025 0.000 1.162 270 G CA 0.994 46.165 45.100 0.118 0.000 0.777 270 G HN 0.324 nan 8.290 nan 0.000 0.539 271 L N 1.147 122.465 121.223 0.158 0.000 1.994 271 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 271 L C 2.282 179.122 176.870 -0.050 0.000 1.071 271 L CA 2.380 57.245 54.840 0.041 0.000 0.745 271 L CB -0.729 41.220 42.059 -0.184 0.000 0.892 271 L HN 0.262 nan 8.230 nan 0.000 0.431 272 N N -0.378 118.299 118.700 -0.038 0.000 2.142 272 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 272 N C 1.801 177.158 175.510 -0.255 0.000 1.023 272 N CA 1.384 54.417 53.050 -0.029 0.000 0.852 272 N CB -0.226 38.302 38.487 0.068 0.000 0.998 272 N HN 0.538 nan 8.380 nan 0.000 0.424 273 G N -0.188 108.376 108.800 -0.394 0.000 2.418 273 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 273 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 273 G C 1.527 175.823 174.900 -1.006 0.000 1.158 273 G CA 1.295 45.771 45.100 -1.041 0.000 0.771 273 G HN 0.325 nan 8.290 nan 0.000 0.545 274 T N 0.560 114.727 114.554 -0.645 0.000 2.759 274 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 274 T C 2.533 176.977 174.700 -0.427 0.000 1.042 274 T CA 1.294 63.120 62.100 -0.457 0.000 1.140 274 T CB -0.115 68.650 68.868 -0.171 0.000 0.864 274 T HN 0.303 nan 8.240 nan 0.000 0.455 275 R N 0.266 120.569 120.500 -0.328 0.000 2.062 275 R HA -0.055 4.284 4.340 -0.002 0.000 0.229 275 R C 2.431 178.433 176.300 -0.497 0.000 1.128 275 R CA 1.649 57.583 56.100 -0.277 0.000 0.960 275 R CB -0.445 29.837 30.300 -0.030 0.000 0.855 275 R HN 0.661 nan 8.270 nan 0.000 0.432 276 Y N -0.680 119.459 120.300 -0.268 0.000 2.516 276 Y HA 0.147 4.696 4.550 -0.002 0.000 0.291 276 Y C 1.640 177.397 175.900 -0.239 0.000 1.131 276 Y CA 0.220 58.169 58.100 -0.253 0.000 1.281 276 Y CB -0.533 37.885 38.460 -0.070 0.000 1.013 276 Y HN -0.090 nan 8.280 nan 0.000 0.554 277 L N -0.130 120.921 121.223 -0.286 0.000 2.095 277 L HA -0.070 4.269 4.340 -0.002 0.000 0.204 277 L C 2.258 178.982 176.870 -0.244 0.000 1.080 277 L CA 0.960 55.693 54.840 -0.180 0.000 0.759 277 L CB -0.306 41.595 42.059 -0.264 0.000 0.914 277 L HN 0.296 nan 8.230 nan 0.000 0.439 278 L N -0.661 120.319 121.223 -0.405 0.000 2.270 278 L HA 0.087 4.426 4.340 -0.002 0.000 0.210 278 L C 1.306 177.934 176.870 -0.404 0.000 1.104 278 L CA 0.719 55.292 54.840 -0.445 0.000 0.804 278 L CB -0.445 41.180 42.059 -0.724 0.000 0.937 278 L HN 0.504 nan 8.230 nan 0.000 0.450 279 G N 1.366 109.815 108.800 -0.584 0.000 2.212 279 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.255 279 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.255 279 G C -0.080 174.490 174.900 -0.550 0.000 1.062 279 G CA 0.526 45.235 45.100 -0.651 0.000 0.815 279 G HN 0.569 nan 8.290 nan 0.000 0.497 280 E N -1.727 118.073 120.200 -0.667 0.000 2.422 280 E HA 0.635 4.984 4.350 -0.002 0.000 0.280 280 E C -1.247 175.438 176.600 0.142 0.000 1.091 280 E CA -1.306 55.049 56.400 -0.076 0.000 0.849 280 E CB 0.788 30.505 29.700 0.028 0.000 1.353 280 E HN -0.003 nan 8.360 nan 0.000 0.449 281 E N 1.028 121.408 120.200 0.302 0.000 2.222 281 E HA 0.405 4.754 4.350 -0.002 0.000 0.272 281 E C -2.256 174.381 176.600 0.062 0.000 0.982 281 E CA -2.178 54.377 56.400 0.257 0.000 0.842 281 E CB 1.238 31.073 29.700 0.225 0.000 1.144 281 E HN 0.340 nan 8.360 nan 0.000 0.397 282 P HA 0.206 nan 4.420 nan 0.000 0.277 282 P C 0.618 177.594 177.300 -0.539 0.000 1.240 282 P CA -0.124 62.410 63.100 -0.944 0.000 0.798 282 P CB 0.856 31.936 31.700 -1.034 0.000 0.979 283 I N -1.169 119.129 120.570 -0.453 0.000 3.854 283 I HA 0.286 4.455 4.170 -0.002 0.000 0.312 283 I C 0.384 176.313 176.117 -0.315 0.000 1.273 283 I CA 0.055 61.157 61.300 -0.331 0.000 1.298 283 I CB -0.055 37.826 38.000 -0.198 0.000 1.071 283 I HN 0.347 nan 8.210 nan 0.000 0.428 284 E N 1.680 121.691 120.200 -0.316 0.000 2.378 284 E HA 0.575 4.924 4.350 -0.002 0.000 0.283 284 E C -1.115 175.366 176.600 -0.199 0.000 0.979 284 E CA -1.024 55.241 56.400 -0.225 0.000 0.795 284 E CB 2.309 31.924 29.700 -0.142 0.000 1.221 284 E HN 0.041 nan 8.360 nan 0.000 0.428 285 V N -0.443 119.392 119.914 -0.132 0.000 2.914 285 V HA 0.815 4.934 4.120 -0.002 0.000 0.314 285 V C -0.714 175.381 176.094 0.002 0.000 1.084 285 V CA -0.922 61.342 62.300 -0.060 0.000 0.963 285 V CB 1.911 33.703 31.823 -0.051 0.000 1.025 285 V HN 0.813 nan 8.190 nan 0.000 0.432 286 R N 1.494 122.027 120.500 0.054 0.000 2.771 286 R HA 0.956 5.295 4.340 -0.002 0.000 0.274 286 R C -0.952 175.434 176.300 0.143 0.000 0.987 286 R CA -0.381 55.765 56.100 0.077 0.000 0.908 286 R CB 2.407 32.737 30.300 0.051 0.000 1.213 286 R HN 1.345 nan 8.270 nan 0.000 0.468 287 A N 1.305 124.221 122.820 0.161 0.000 2.599 287 A HA 0.511 4.830 4.320 -0.002 0.000 0.294 287 A C -2.302 175.438 177.584 0.260 0.000 1.055 287 A CA -0.581 51.590 52.037 0.223 0.000 0.683 287 A CB 1.503 20.648 19.000 0.241 0.000 1.278 287 A HN 0.645 nan 8.150 nan 0.000 0.412 288 Y N 0.491 120.864 120.300 0.123 0.000 2.477 288 Y HA 0.789 5.337 4.550 -0.002 0.000 0.347 288 Y C -0.314 175.664 175.900 0.129 0.000 0.981 288 Y CA -0.169 57.994 58.100 0.105 0.000 1.033 288 Y CB 2.248 40.750 38.460 0.070 0.000 1.245 288 Y HN 1.025 nan 8.280 nan 0.000 0.455 289 T N 5.595 119.685 114.554 -0.774 0.000 2.912 289 T HA 0.570 4.919 4.350 -0.002 0.000 0.299 289 T C -2.451 171.841 174.700 -0.680 0.000 1.052 289 T CA -0.330 61.430 62.100 -0.566 0.000 0.996 289 T CB 0.807 69.564 68.868 -0.186 0.000 1.070 289 T HN 0.600 nan 8.240 nan 0.000 0.465 290 Y N 2.011 122.003 120.300 -0.513 0.000 2.534 290 Y HA 0.690 5.239 4.550 -0.002 0.000 0.345 290 Y C -1.267 174.521 175.900 -0.187 0.000 1.031 290 Y CA -0.633 57.292 58.100 -0.292 0.000 1.022 290 Y CB 2.185 40.546 38.460 -0.164 0.000 1.292 290 Y HN 0.691 nan 8.280 nan 0.000 0.459 291 S N 3.701 118.705 115.700 -1.161 0.000 2.546 291 S HA 0.182 4.651 4.470 -0.002 0.000 0.272 291 S C -1.789 172.279 174.600 -0.887 0.000 1.140 291 S CA -0.968 56.726 58.200 -0.843 0.000 0.920 291 S CB 1.600 64.553 63.200 -0.412 0.000 1.083 291 S HN 0.778 nan 8.310 nan 0.000 0.476 292 D N 3.316 123.468 120.400 -0.413 0.000 2.487 292 D HA 0.103 4.742 4.640 -0.002 0.000 0.243 292 D C -0.910 175.378 176.300 -0.021 0.000 1.154 292 D CA -1.151 52.784 54.000 -0.109 0.000 0.876 292 D CB 0.854 41.716 40.800 0.104 0.000 1.161 292 D HN 0.135 nan 8.370 nan 0.000 0.478 293 P HA -0.102 nan 4.420 nan 0.000 0.226 293 P C 0.206 177.524 177.300 0.031 0.000 1.153 293 P CA 0.724 63.840 63.100 0.026 0.000 0.777 293 P CB 0.378 32.113 31.700 0.058 0.000 0.794 294 N N -0.502 118.221 118.700 0.038 0.000 2.325 294 N HA -0.014 4.725 4.740 -0.002 0.000 0.182 294 N C 0.456 175.961 175.510 -0.009 0.000 1.088 294 N CA 0.330 53.391 53.050 0.019 0.000 0.879 294 N CB -0.152 38.353 38.487 0.030 0.000 0.983 294 N HN 0.164 nan 8.380 nan 0.000 0.471 295 D N 2.038 122.435 120.400 -0.005 0.000 2.358 295 D HA -0.035 4.604 4.640 -0.002 0.000 0.258 295 D C 1.146 177.322 176.300 -0.207 0.000 1.223 295 D CA 0.011 53.949 54.000 -0.104 0.000 0.886 295 D CB 1.049 41.809 40.800 -0.068 0.000 1.120 295 D HN 0.348 nan 8.370 nan 0.000 0.482 296 E N 3.558 123.635 120.200 -0.204 0.000 2.267 296 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 296 E C 1.275 177.702 176.600 -0.288 0.000 0.998 296 E CA 0.730 57.016 56.400 -0.190 0.000 0.830 296 E CB 0.061 29.676 29.700 -0.141 0.000 0.751 296 E HN 0.399 nan 8.360 nan 0.000 0.491 297 R N -0.088 120.083 120.500 -0.548 0.000 2.092 297 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 297 R C 0.656 176.624 176.300 -0.554 0.000 1.119 297 R CA 1.263 56.932 56.100 -0.719 0.000 0.970 297 R CB -0.116 29.447 30.300 -1.228 0.000 0.864 297 R HN 0.245 nan 8.270 nan 0.000 0.440 298 F N -0.313 119.619 119.950 -0.029 0.000 2.819 298 F HA 0.167 4.693 4.527 -0.002 0.000 0.294 298 F C 1.415 177.189 175.800 -0.042 0.000 1.166 298 F CA -0.711 57.272 58.000 -0.027 0.000 1.374 298 F CB -0.200 38.773 39.000 -0.044 0.000 0.956 298 F HN -0.268 nan 8.300 nan 0.000 0.509 299 V N -0.058 119.880 119.914 0.041 0.000 2.427 299 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 299 V C 1.795 177.905 176.094 0.027 0.000 1.051 299 V CA 2.052 64.365 62.300 0.020 0.000 1.048 299 V CB -0.264 31.551 31.823 -0.012 0.000 0.666 299 V HN 0.426 nan 8.190 nan 0.000 0.456 300 E N -0.679 119.544 120.200 0.039 0.000 2.391 300 E HA 0.162 4.511 4.350 -0.002 0.000 0.206 300 E C 0.328 176.943 176.600 0.025 0.000 0.851 300 E CA 0.291 56.705 56.400 0.023 0.000 1.059 300 E CB 1.293 31.005 29.700 0.020 0.000 1.065 300 E HN 0.538 nan 8.360 nan 0.000 0.512 301 V N 0.650 120.614 119.914 0.084 0.000 2.715 301 V HA 0.357 4.476 4.120 -0.002 0.000 0.310 301 V C -0.187 175.971 176.094 0.107 0.000 1.054 301 V CA -1.188 61.163 62.300 0.086 0.000 0.928 301 V CB 1.927 33.850 31.823 0.166 0.000 1.007 301 V HN 0.069 nan 8.190 nan 0.000 0.437 302 E N 2.315 122.503 120.200 -0.020 0.000 2.373 302 E HA 0.075 4.424 4.350 -0.002 0.000 0.267 302 E C -0.209 176.241 176.600 -0.250 0.000 1.032 302 E CA 0.202 56.526 56.400 -0.127 0.000 0.889 302 E CB 1.736 31.353 29.700 -0.138 0.000 0.984 302 E HN 0.893 nan 8.360 nan 0.000 0.425 303 D N 3.672 123.721 120.400 -0.586 0.000 2.191 303 D HA -0.026 4.613 4.640 -0.002 0.000 0.221 303 D C -0.064 175.937 176.300 -0.498 0.000 1.006 303 D CA 0.833 54.272 54.000 -0.935 0.000 0.910 303 D CB 0.336 39.977 40.800 -1.931 0.000 1.031 303 D HN 0.419 nan 8.370 nan 0.000 0.447 304 R N -0.216 120.057 120.500 -0.378 0.000 2.474 304 R HA 0.661 5.000 4.340 -0.002 0.000 0.295 304 R C -0.779 175.450 176.300 -0.118 0.000 0.980 304 R CA -0.613 55.379 56.100 -0.180 0.000 0.934 304 R CB 2.208 32.453 30.300 -0.092 0.000 1.101 304 R HN 0.299 nan 8.270 nan 0.000 0.469 305 I N 3.168 123.731 120.570 -0.012 0.000 2.722 305 I HA 0.405 4.574 4.170 -0.002 0.000 0.292 305 I C -1.486 174.747 176.117 0.193 0.000 1.267 305 I CA -0.679 60.662 61.300 0.069 0.000 1.036 305 I CB 1.593 39.674 38.000 0.134 0.000 1.281 305 I HN 0.571 nan 8.210 nan 0.000 0.423 306 I N 6.557 127.226 120.570 0.165 0.000 2.530 306 I HA 0.523 4.692 4.170 -0.002 0.000 0.297 306 I C -1.583 174.673 176.117 0.231 0.000 1.011 306 I CA -0.505 60.846 61.300 0.085 0.000 1.107 306 I CB 1.815 39.845 38.000 0.051 0.000 1.285 306 I HN 0.668 nan 8.210 nan 0.000 0.436 307 W N 5.323 126.644 121.300 0.035 0.000 3.259 307 W HA 0.588 5.248 4.660 -0.001 0.000 0.331 307 W C -1.707 174.830 176.519 0.029 0.000 1.144 307 W CA -0.722 56.635 57.345 0.019 0.000 1.227 307 W CB 0.373 29.818 29.460 -0.025 0.000 1.371 307 W HN 0.512 nan 8.180 nan 0.000 0.491 308 Q N 3.886 123.744 119.800 0.096 0.000 2.306 308 Q HA 0.864 5.203 4.340 -0.002 0.000 0.265 308 Q C -0.773 175.280 176.000 0.089 0.000 1.022 308 Q CA -1.076 54.757 55.803 0.049 0.000 0.853 308 Q CB 2.885 31.641 28.738 0.030 0.000 1.327 308 Q HN 0.739 nan 8.270 nan 0.000 0.449 309 M N 1.082 120.721 119.600 0.066 0.000 2.593 309 M HA 0.574 5.053 4.480 -0.002 0.000 0.290 309 M C -0.991 175.259 176.300 -0.085 0.000 1.244 309 M CA -0.787 54.479 55.300 -0.058 0.000 0.857 309 M CB 3.236 35.741 32.600 -0.158 0.000 1.738 309 M HN 0.689 nan 8.290 nan 0.000 0.461 310 R N 0.683 121.042 120.500 -0.237 0.000 2.670 310 R HA 0.784 5.123 4.340 -0.002 0.000 0.289 310 R C -1.990 174.097 176.300 -0.355 0.000 0.965 310 R CA -0.322 55.700 56.100 -0.129 0.000 0.899 310 R CB 1.545 31.797 30.300 -0.080 0.000 1.173 310 R HN 0.549 nan 8.270 nan 0.000 0.456 311 F N 1.428 121.343 119.950 -0.058 0.000 2.523 311 F HA 0.406 4.932 4.527 -0.002 0.000 0.329 311 F C 1.365 177.132 175.800 -0.055 0.000 1.061 311 F CA -1.048 56.912 58.000 -0.066 0.000 0.967 311 F CB 1.294 40.250 39.000 -0.073 0.000 1.218 311 F HN 0.496 nan 8.300 nan 0.000 0.480 312 R N 0.595 121.161 120.500 0.110 0.000 2.241 312 R HA -0.117 4.222 4.340 -0.002 0.000 0.224 312 R C 1.735 178.070 176.300 0.058 0.000 1.101 312 R CA 1.746 57.878 56.100 0.052 0.000 0.995 312 R CB -0.578 29.744 30.300 0.037 0.000 0.870 312 R HN 0.651 nan 8.270 nan 0.000 0.463 313 S N -2.437 113.314 115.700 0.086 0.000 2.528 313 S HA 0.208 4.677 4.470 -0.002 0.000 0.219 313 S C 1.441 176.062 174.600 0.035 0.000 0.985 313 S CA 0.428 58.653 58.200 0.041 0.000 0.914 313 S CB 0.392 63.599 63.200 0.011 0.000 0.776 313 S HN 0.513 nan 8.310 nan 0.000 0.526 314 G N 0.724 109.561 108.800 0.063 0.000 2.253 314 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.209 314 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.209 314 G C 0.362 175.298 174.900 0.060 0.000 0.997 314 G CA -0.126 45.002 45.100 0.045 0.000 0.640 314 G HN 1.214 nan 8.290 nan 0.000 0.496 315 A N 0.361 123.222 122.820 0.067 0.000 2.448 315 A HA 0.682 5.001 4.320 -0.002 0.000 0.239 315 A C 0.483 178.170 177.584 0.171 0.000 1.080 315 A CA 0.738 52.803 52.037 0.047 0.000 0.779 315 A CB 0.206 19.146 19.000 -0.100 0.000 1.026 315 A HN 1.052 nan 8.150 nan 0.000 0.499 316 L N 0.184 121.481 121.223 0.124 0.000 2.303 316 L HA 0.768 5.107 4.340 -0.002 0.000 0.256 316 L C 0.135 177.100 176.870 0.159 0.000 1.034 316 L CA -0.578 54.361 54.840 0.165 0.000 0.832 316 L CB 2.363 44.470 42.059 0.081 0.000 1.403 316 L HN 0.947 nan 8.230 nan 0.000 0.419 317 S N -0.970 114.835 115.700 0.174 0.000 2.565 317 S HA 0.664 5.133 4.470 -0.002 0.000 0.269 317 S C -1.441 173.218 174.600 0.097 0.000 1.153 317 S CA -0.841 57.428 58.200 0.116 0.000 0.835 317 S CB 1.853 65.136 63.200 0.138 0.000 1.122 317 S HN 0.850 nan 8.310 nan 0.000 0.462 318 H N -0.909 118.068 119.070 -0.155 0.000 3.181 318 H HA 0.785 5.340 4.556 -0.002 0.000 0.331 318 H C -0.209 174.867 175.328 -0.421 0.000 0.988 318 H CA -0.747 55.137 56.048 -0.272 0.000 1.449 318 H CB 0.914 30.570 29.762 -0.177 0.000 1.749 318 H HN 0.947 nan 8.280 nan 0.000 0.501 319 G N 1.412 109.689 108.800 -0.872 0.000 2.816 319 G HA2 0.859 4.818 3.960 -0.002 0.000 0.288 319 G HA3 0.859 4.818 3.960 -0.002 0.000 0.288 319 G C -1.359 172.707 174.900 -1.389 0.000 1.334 319 G CA -0.823 43.633 45.100 -1.074 0.000 0.978 319 G HN 1.060 nan 8.290 nan 0.000 0.493 320 A N -0.700 121.526 122.820 -0.990 0.000 2.608 320 A HA 0.836 5.155 4.320 -0.002 0.000 0.292 320 A C -0.423 177.167 177.584 0.011 0.000 1.066 320 A CA 0.091 51.838 52.037 -0.484 0.000 0.676 320 A CB 1.245 20.114 19.000 -0.218 0.000 1.277 320 A HN 2.012 nan 8.150 nan 0.000 0.413 321 S N -0.085 115.747 115.700 0.221 0.000 2.568 321 S HA 0.906 5.375 4.470 -0.002 0.000 0.293 321 S C -0.491 174.115 174.600 0.009 0.000 1.089 321 S CA -0.307 57.989 58.200 0.161 0.000 0.945 321 S CB 1.751 65.061 63.200 0.183 0.000 1.077 321 S HN 1.996 nan 8.310 nan 0.000 0.485 322 S N 0.440 116.125 115.700 -0.025 0.000 2.546 322 S HA 0.577 5.046 4.470 -0.002 0.000 0.272 322 S C -1.460 173.173 174.600 0.056 0.000 1.140 322 S CA -0.514 57.661 58.200 -0.041 0.000 0.920 322 S CB 0.891 64.098 63.200 0.012 0.000 1.083 322 S HN 0.692 nan 8.310 nan 0.000 0.476 323 Y N 2.390 122.671 120.300 -0.032 0.000 2.467 323 Y HA 0.280 4.829 4.550 -0.002 0.000 0.250 323 Y C 1.963 177.942 175.900 0.131 0.000 1.155 323 Y CA 0.107 58.239 58.100 0.054 0.000 1.249 323 Y CB 0.441 38.973 38.460 0.119 0.000 1.146 323 Y HN 0.737 nan 8.280 nan 0.000 0.524 324 S N -1.981 113.848 115.700 0.215 0.000 2.730 324 S HA 0.228 4.697 4.470 -0.002 0.000 0.244 324 S C 0.350 175.026 174.600 0.126 0.000 1.022 324 S CA -0.154 58.170 58.200 0.206 0.000 1.014 324 S CB -0.292 63.038 63.200 0.217 0.000 0.963 324 S HN 0.127 nan 8.310 nan 0.000 0.540 325 T N -1.052 113.563 114.554 0.102 0.000 2.907 325 T HA 0.601 4.950 4.350 -0.002 0.000 0.292 325 T C -0.162 174.575 174.700 0.062 0.000 1.043 325 T CA -0.543 61.599 62.100 0.071 0.000 1.003 325 T CB 1.428 70.328 68.868 0.054 0.000 1.084 325 T HN 0.017 nan 8.240 nan 0.000 0.483 326 T N 1.301 115.882 114.554 0.044 0.000 2.748 326 T HA 0.247 4.596 4.350 -0.002 0.000 0.304 326 T C 0.383 175.096 174.700 0.023 0.000 1.041 326 T CA -0.046 62.073 62.100 0.032 0.000 1.033 326 T CB -0.237 68.645 68.868 0.023 0.000 0.995 326 T HN 0.827 nan 8.240 nan 0.000 0.536 327 T N 4.080 118.640 114.554 0.010 0.000 2.525 327 T HA 0.084 4.433 4.350 -0.002 0.000 0.239 327 T C -0.148 174.543 174.700 -0.016 0.000 1.047 327 T CA 0.653 62.747 62.100 -0.010 0.000 1.215 327 T CB -0.486 68.368 68.868 -0.024 0.000 1.025 327 T HN 0.643 nan 8.240 nan 0.000 0.487 328 T N 2.906 117.448 114.554 -0.020 0.000 2.991 328 T HA 0.504 4.853 4.350 -0.002 0.000 0.303 328 T C -0.424 174.247 174.700 -0.047 0.000 1.015 328 T CA -0.733 61.352 62.100 -0.025 0.000 1.007 328 T CB 1.701 70.568 68.868 -0.001 0.000 1.034 328 T HN 0.423 nan 8.240 nan 0.000 0.446 329 S N 3.156 118.803 115.700 -0.089 0.000 2.381 329 S HA 0.503 4.972 4.470 -0.002 0.000 0.193 329 S C -0.828 173.643 174.600 -0.215 0.000 1.287 329 S CA -0.773 57.326 58.200 -0.168 0.000 1.199 329 S CB 0.136 63.194 63.200 -0.238 0.000 1.214 329 S HN 0.712 nan 8.310 nan 0.000 0.444 330 R N 3.729 124.154 120.500 -0.125 0.000 2.514 330 R HA 0.592 4.930 4.340 -0.002 0.000 0.296 330 R C -1.907 174.493 176.300 0.166 0.000 1.012 330 R CA -0.442 55.616 56.100 -0.070 0.000 0.897 330 R CB 0.669 30.956 30.300 -0.021 0.000 1.184 330 R HN 0.367 nan 8.270 nan 0.000 0.440 331 F N 1.256 121.179 119.950 -0.044 0.000 2.480 331 F HA 0.520 5.046 4.527 -0.002 0.000 0.329 331 F C 0.275 176.035 175.800 -0.067 0.000 1.091 331 F CA -1.125 56.837 58.000 -0.063 0.000 0.972 331 F CB 2.258 41.228 39.000 -0.050 0.000 1.150 331 F HN 0.403 nan 8.300 nan 0.000 0.467 332 S N 1.986 117.741 115.700 0.092 0.000 2.532 332 S HA 0.785 5.254 4.470 -0.002 0.000 0.299 332 S C -1.629 172.954 174.600 -0.029 0.000 1.105 332 S CA -0.433 57.778 58.200 0.018 0.000 1.018 332 S CB 1.240 64.432 63.200 -0.015 0.000 1.021 332 S HN 0.313 nan 8.310 nan 0.000 0.483 333 V N 5.927 125.827 119.914 -0.023 0.000 2.357 333 V HA 0.397 4.516 4.120 -0.002 0.000 0.281 333 V C -0.489 175.581 176.094 -0.041 0.000 1.015 333 V CA -0.642 61.625 62.300 -0.056 0.000 0.827 333 V CB 1.291 33.075 31.823 -0.065 0.000 1.018 333 V HN 0.890 nan 8.190 nan 0.000 0.432 334 Q N 2.972 122.747 119.800 -0.041 0.000 2.314 334 Q HA 0.561 4.900 4.340 -0.002 0.000 0.257 334 Q C 0.574 176.552 176.000 -0.035 0.000 0.975 334 Q CA -0.056 55.730 55.803 -0.027 0.000 0.933 334 Q CB 1.941 30.670 28.738 -0.014 0.000 1.195 334 Q HN 0.868 nan 8.270 nan 0.000 0.426 335 G N 1.280 110.062 108.800 -0.030 0.000 2.601 335 G HA2 0.205 4.164 3.960 -0.002 0.000 0.317 335 G HA3 0.205 4.164 3.960 -0.002 0.000 0.317 335 G C -0.032 174.856 174.900 -0.021 0.000 1.246 335 G CA -0.639 44.442 45.100 -0.031 0.000 1.012 335 G HN 0.716 nan 8.290 nan 0.000 0.494 336 D N -1.636 118.753 120.400 -0.019 0.000 2.339 336 D HA -0.010 4.629 4.640 -0.002 0.000 0.217 336 D C 1.299 177.593 176.300 -0.011 0.000 1.050 336 D CA 0.355 54.347 54.000 -0.014 0.000 0.856 336 D CB 0.526 41.318 40.800 -0.013 0.000 0.922 336 D HN 0.483 nan 8.370 nan 0.000 0.518 337 K N -0.333 120.059 120.400 -0.012 0.000 2.399 337 K HA 0.449 4.768 4.320 -0.002 0.000 0.196 337 K C -0.098 176.498 176.600 -0.008 0.000 1.103 337 K CA 0.238 56.518 56.287 -0.011 0.000 0.986 337 K CB 0.773 33.264 32.500 -0.014 0.000 0.952 337 K HN 0.111 nan 8.250 nan 0.000 0.541 338 A N -0.005 122.810 122.820 -0.008 0.000 2.540 338 A HA 0.548 4.867 4.320 -0.002 0.000 0.291 338 A C -1.782 175.800 177.584 -0.004 0.000 1.083 338 A CA -0.677 51.358 52.037 -0.003 0.000 0.650 338 A CB 1.674 20.671 19.000 -0.006 0.000 1.292 338 A HN -0.095 nan 8.150 nan 0.000 0.435 339 V N 0.751 120.666 119.914 0.002 0.000 2.588 339 V HA 0.586 4.705 4.120 -0.002 0.000 0.304 339 V C -0.895 175.202 176.094 0.005 0.000 1.042 339 V CA -0.438 61.862 62.300 0.001 0.000 0.877 339 V CB 1.430 33.256 31.823 0.004 0.000 0.996 339 V HN 0.979 nan 8.190 nan 0.000 0.425 340 L N 5.779 127.003 121.223 0.003 0.000 2.295 340 L HA 0.773 5.112 4.340 -0.002 0.000 0.285 340 L C -0.956 175.926 176.870 0.021 0.000 1.035 340 L CA -0.163 54.684 54.840 0.013 0.000 0.806 340 L CB 1.394 43.462 42.059 0.014 0.000 1.214 340 L HN 0.646 nan 8.230 nan 0.000 0.426 341 L N 5.938 127.175 121.223 0.024 0.000 2.372 341 L HA 0.608 4.947 4.340 -0.002 0.000 0.274 341 L C -1.188 175.694 176.870 0.020 0.000 0.988 341 L CA -0.244 54.611 54.840 0.024 0.000 0.833 341 L CB 1.540 43.606 42.059 0.013 0.000 1.236 341 L HN 0.691 nan 8.230 nan 0.000 0.410 342 M N 4.870 124.485 119.600 0.024 0.000 2.101 342 M HA 0.458 4.937 4.480 -0.002 0.000 0.340 342 M C -1.240 175.012 176.300 -0.080 0.000 1.057 342 M CA -0.308 54.979 55.300 -0.022 0.000 0.984 342 M CB 1.377 33.969 32.600 -0.013 0.000 1.560 342 M HN 0.488 nan 8.290 nan 0.000 0.435 343 D N 4.983 125.338 120.400 -0.075 0.000 2.300 343 D HA 0.325 4.964 4.640 -0.002 0.000 0.218 343 D C -2.825 173.439 176.300 -0.060 0.000 1.326 343 D CA -0.997 52.955 54.000 -0.081 0.000 0.942 343 D CB 1.868 42.638 40.800 -0.049 0.000 1.495 343 D HN 0.151 nan 8.370 nan 0.000 0.545 344 P HA 0.313 nan 4.420 nan 0.000 0.269 344 P C -0.196 177.001 177.300 -0.171 0.000 1.209 344 P CA -0.117 62.912 63.100 -0.117 0.000 0.776 344 P CB 1.317 32.967 31.700 -0.083 0.000 0.876 345 A N 2.069 124.709 122.820 -0.300 0.000 1.970 345 A HA 0.083 4.402 4.320 -0.002 0.000 0.204 345 A C 1.242 178.591 177.584 -0.392 0.000 1.325 345 A CA 1.270 53.032 52.037 -0.459 0.000 0.767 345 A CB -0.616 17.762 19.000 -1.036 0.000 0.949 345 A HN 0.528 nan 8.150 nan 0.000 0.481 346 T N -2.401 111.915 114.554 -0.396 0.000 3.339 346 T HA 0.482 4.831 4.350 -0.002 0.000 0.292 346 T C 0.694 175.231 174.700 -0.272 0.000 1.012 346 T CA 0.335 62.258 62.100 -0.295 0.000 0.937 346 T CB 0.014 68.647 68.868 -0.392 0.000 1.164 346 T HN 0.486 nan 8.240 nan 0.000 0.509 347 G N 0.195 108.872 108.800 -0.206 0.000 2.636 347 G HA2 0.358 4.317 3.960 -0.002 0.000 0.246 347 G HA3 0.358 4.317 3.960 -0.002 0.000 0.246 347 G C 0.229 175.085 174.900 -0.073 0.000 1.216 347 G CA -0.450 44.543 45.100 -0.179 0.000 0.854 347 G HN 0.221 nan 8.290 nan 0.000 0.572 348 Y N -0.400 119.758 120.300 -0.237 0.000 2.373 348 Y HA 0.110 4.659 4.550 -0.002 0.000 0.293 348 Y C 0.466 175.994 175.900 -0.621 0.000 1.129 348 Y CA 0.080 57.923 58.100 -0.428 0.000 1.226 348 Y CB -0.445 37.581 38.460 -0.724 0.000 1.000 348 Y HN 0.437 nan 8.280 nan 0.000 0.549 349 Y N -2.690 117.749 120.300 0.232 0.000 2.689 349 Y HA 0.365 4.913 4.550 -0.002 0.000 0.333 349 Y C 0.410 176.343 175.900 0.056 0.000 1.190 349 Y CA -2.329 55.851 58.100 0.133 0.000 1.063 349 Y CB 0.284 38.829 38.460 0.143 0.000 1.294 349 Y HN -0.351 nan 8.280 nan 0.000 0.466 350 Q N -0.121 119.809 119.800 0.217 0.000 2.457 350 Q HA -0.221 4.118 4.340 -0.002 0.000 0.283 350 Q C -0.972 175.055 176.000 0.044 0.000 1.234 350 Q CA 0.451 56.316 55.803 0.103 0.000 0.877 350 Q CB -1.646 27.150 28.738 0.097 0.000 1.250 350 Q HN 0.714 nan 8.270 nan 0.000 0.481 351 N N 0.594 119.311 118.700 0.028 0.000 2.479 351 N HA 0.382 5.121 4.740 -0.002 0.000 0.257 351 N C -0.048 175.457 175.510 -0.008 0.000 1.232 351 N CA -0.060 52.983 53.050 -0.012 0.000 0.920 351 N CB 0.621 39.094 38.487 -0.023 0.000 1.105 351 N HN 0.262 nan 8.380 nan 0.000 0.444 352 L N 2.541 123.751 121.223 -0.022 0.000 2.470 352 L HA 0.580 4.919 4.340 -0.002 0.000 0.268 352 L C -1.022 175.840 176.870 -0.014 0.000 0.964 352 L CA -0.654 54.179 54.840 -0.013 0.000 0.839 352 L CB 1.269 43.321 42.059 -0.012 0.000 1.276 352 L HN 0.529 nan 8.230 nan 0.000 0.403 353 I N 0.998 121.567 120.570 -0.002 0.000 2.646 353 I HA 0.886 5.055 4.170 -0.002 0.000 0.299 353 I C -0.887 175.235 176.117 0.010 0.000 1.036 353 I CA -0.512 60.791 61.300 0.005 0.000 1.074 353 I CB 2.244 40.254 38.000 0.016 0.000 1.258 353 I HN 0.631 nan 8.210 nan 0.000 0.430 354 S N 4.109 119.817 115.700 0.012 0.000 2.575 354 S HA 0.639 5.108 4.470 -0.002 0.000 0.278 354 S C -1.096 173.514 174.600 0.018 0.000 1.139 354 S CA -0.470 57.739 58.200 0.015 0.000 0.954 354 S CB 1.836 65.044 63.200 0.013 0.000 1.054 354 S HN 0.553 nan 8.310 nan 0.000 0.483 355 V N 5.749 125.675 119.914 0.020 0.000 2.350 355 V HA 0.451 4.570 4.120 -0.002 0.000 0.276 355 V C -0.251 175.860 176.094 0.029 0.000 1.028 355 V CA -0.434 61.877 62.300 0.018 0.000 0.860 355 V CB 1.108 32.938 31.823 0.011 0.000 0.990 355 V HN 0.869 nan 8.190 nan 0.000 0.453 356 Q N 3.252 123.069 119.800 0.028 0.000 2.312 356 Q HA 0.746 5.085 4.340 -0.002 0.000 0.263 356 Q C -0.265 175.761 176.000 0.044 0.000 0.995 356 Q CA -0.666 55.162 55.803 0.041 0.000 0.853 356 Q CB 2.500 31.256 28.738 0.030 0.000 1.300 356 Q HN 0.869 nan 8.270 nan 0.000 0.448 357 T N -1.728 112.870 114.554 0.074 0.000 2.883 357 T HA 0.510 4.859 4.350 -0.002 0.000 0.301 357 T C -2.841 171.920 174.700 0.103 0.000 1.158 357 T CA -2.513 59.633 62.100 0.077 0.000 1.007 357 T CB 1.355 70.267 68.868 0.073 0.000 1.186 357 T HN 0.163 nan 8.240 nan 0.000 0.499 358 P HA 0.242 nan 4.420 nan 0.000 0.257 358 P C 1.174 178.500 177.300 0.045 0.000 1.162 358 P CA 1.746 64.876 63.100 0.049 0.000 0.762 358 P CB -0.188 31.535 31.700 0.039 0.000 0.753 359 G N 1.698 110.460 108.800 -0.064 0.000 2.179 359 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 359 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 359 G C -0.079 174.469 174.900 -0.588 0.000 0.977 359 G CA -0.034 44.905 45.100 -0.270 0.000 0.641 359 G HN 0.697 nan 8.290 nan 0.000 0.533 360 H N -0.832 118.238 119.070 -0.000 0.000 2.961 360 H HA 0.735 5.290 4.556 -0.001 0.000 0.371 360 H C -0.076 175.252 175.328 0.000 0.000 1.190 360 H CA 0.014 56.062 56.048 0.000 0.000 1.138 360 H CB 2.205 31.967 29.762 0.000 0.000 1.816 360 H HN 0.879 nan 8.280 nan 0.000 0.551 361 A N 2.265 125.160 122.820 0.125 0.000 2.768 361 A HA 0.287 4.606 4.320 -0.002 0.000 0.298 361 A C -1.194 176.427 177.584 0.062 0.000 1.159 361 A CA -0.793 51.285 52.037 0.069 0.000 0.783 361 A CB -0.045 18.975 19.000 0.034 0.000 1.333 361 A HN 0.868 nan 8.150 nan 0.000 0.412 362 N N 2.363 121.097 118.700 0.057 0.000 2.415 362 N HA 0.273 5.012 4.740 -0.002 0.000 0.246 362 N C -0.255 175.271 175.510 0.026 0.000 1.078 362 N CA -0.233 52.841 53.050 0.039 0.000 0.942 362 N CB 0.820 39.323 38.487 0.026 0.000 1.140 362 N HN 0.710 nan 8.380 nan 0.000 0.501 363 Q N 1.020 120.833 119.800 0.023 0.000 2.221 363 Q HA 0.510 4.849 4.340 -0.002 0.000 0.242 363 Q C -0.607 175.401 176.000 0.014 0.000 0.940 363 Q CA -0.443 55.369 55.803 0.016 0.000 0.896 363 Q CB 1.688 30.433 28.738 0.012 0.000 1.226 363 Q HN 0.382 nan 8.270 nan 0.000 0.463 364 S N 1.862 117.568 115.700 0.011 0.000 2.540 364 S HA 0.773 5.242 4.470 -0.002 0.000 0.275 364 S C -0.910 173.695 174.600 0.008 0.000 1.123 364 S CA -0.775 57.432 58.200 0.011 0.000 0.907 364 S CB 1.568 64.775 63.200 0.013 0.000 1.081 364 S HN 0.631 nan 8.310 nan 0.000 0.476 365 M N 0.602 120.206 119.600 0.008 0.000 3.012 365 M HA 0.546 5.025 4.480 -0.002 0.000 0.272 365 M C -1.802 174.503 176.300 0.008 0.000 1.187 365 M CA -0.845 54.459 55.300 0.007 0.000 0.813 365 M CB 0.505 33.107 32.600 0.003 0.000 1.626 365 M HN 0.436 nan 8.290 nan 0.000 0.507 366 M N 1.820 121.426 119.600 0.011 0.000 2.252 366 M HA 0.353 4.832 4.480 -0.002 0.000 0.333 366 M C -2.075 174.224 176.300 -0.002 0.000 1.111 366 M CA -0.992 54.315 55.300 0.012 0.000 1.140 366 M CB -1.082 31.531 32.600 0.022 0.000 1.538 366 M HN 0.454 nan 8.290 nan 0.000 0.448 367 P HA 0.127 nan 4.420 nan 0.000 0.273 367 P C 0.012 177.274 177.300 -0.065 0.000 1.250 367 P CA -0.107 62.986 63.100 -0.011 0.000 0.793 367 P CB 0.448 32.163 31.700 0.025 0.000 1.011 368 Q N -0.517 119.196 119.800 -0.146 0.000 2.302 368 Q HA 0.122 4.461 4.340 -0.002 0.000 0.202 368 Q C 0.679 176.362 176.000 -0.529 0.000 0.936 368 Q CA 1.489 57.064 55.803 -0.380 0.000 0.886 368 Q CB -0.187 28.191 28.738 -0.599 0.000 0.986 368 Q HN 0.409 nan 8.270 nan 0.000 0.487 369 F N -0.333 119.631 119.950 0.023 0.000 2.778 369 F HA 0.350 4.876 4.527 -0.002 0.000 0.314 369 F C 0.662 176.480 175.800 0.029 0.000 1.073 369 F CA -0.878 57.137 58.000 0.025 0.000 1.218 369 F CB 0.681 39.695 39.000 0.024 0.000 1.037 369 F HN -0.073 nan 8.300 nan 0.000 0.594 370 I N -1.514 119.166 120.570 0.183 0.000 2.648 370 I HA 0.537 4.706 4.170 -0.002 0.000 0.304 370 I C -0.465 175.700 176.117 0.079 0.000 1.009 370 I CA -0.964 60.411 61.300 0.125 0.000 1.114 370 I CB 2.394 40.460 38.000 0.110 0.000 1.293 370 I HN -0.008 nan 8.210 nan 0.000 0.449 371 M N 5.680 125.320 119.600 0.067 0.000 2.236 371 M HA 0.385 4.864 4.480 -0.002 0.000 0.228 371 M C -2.232 174.095 176.300 0.044 0.000 0.906 371 M CA -1.706 53.625 55.300 0.052 0.000 0.761 371 M CB 1.017 33.649 32.600 0.054 0.000 1.439 371 M HN 0.414 nan 8.290 nan 0.000 0.394 372 P HA -0.106 nan 4.420 nan 0.000 0.217 372 P C -0.193 177.125 177.300 0.029 0.000 1.151 372 P CA 1.056 64.175 63.100 0.032 0.000 0.849 372 P CB 0.226 31.944 31.700 0.029 0.000 0.787 373 A N -1.847 120.991 122.820 0.031 0.000 2.469 373 A HA 0.520 4.839 4.320 -0.002 0.000 0.299 373 A C -0.387 177.217 177.584 0.034 0.000 1.098 373 A CA -0.600 51.456 52.037 0.032 0.000 0.737 373 A CB 0.791 19.809 19.000 0.030 0.000 1.312 373 A HN -0.160 nan 8.150 nan 0.000 0.414 374 N N 0.676 119.397 118.700 0.034 0.000 2.503 374 N HA 0.143 4.882 4.740 -0.002 0.000 0.267 374 N C -0.011 175.516 175.510 0.030 0.000 1.214 374 N CA -0.022 53.047 53.050 0.033 0.000 0.959 374 N CB 0.427 38.929 38.487 0.025 0.000 1.142 374 N HN 0.846 nan 8.380 nan 0.000 0.455 375 N N 0.056 118.776 118.700 0.035 0.000 2.479 375 N HA -0.051 4.688 4.740 -0.002 0.000 0.257 375 N C 1.223 176.702 175.510 -0.051 0.000 1.232 375 N CA -0.165 52.892 53.050 0.013 0.000 0.920 375 N CB 0.476 39.012 38.487 0.083 0.000 1.105 375 N HN 0.585 nan 8.380 nan 0.000 0.444 376 Q N 0.722 120.420 119.800 -0.169 0.000 2.118 376 Q HA -0.304 4.035 4.340 -0.002 0.000 0.211 376 Q C 0.878 176.748 176.000 -0.216 0.000 0.998 376 Q CA 1.700 57.378 55.803 -0.208 0.000 0.872 376 Q CB -0.664 27.863 28.738 -0.353 0.000 0.925 376 Q HN 0.678 nan 8.270 nan 0.000 0.414 377 F N 2.106 122.047 119.950 -0.015 0.000 2.046 377 F HA -0.163 4.363 4.527 -0.002 0.000 0.297 377 F C 2.815 178.514 175.800 -0.168 0.000 1.123 377 F CA 1.485 59.428 58.000 -0.094 0.000 1.199 377 F CB -0.974 37.942 39.000 -0.139 0.000 0.972 377 F HN 0.054 nan 8.300 nan 0.000 0.474 378 S N 0.142 115.867 115.700 0.042 0.000 2.382 378 S HA -0.148 4.321 4.470 -0.002 0.000 0.228 378 S C 2.350 176.895 174.600 -0.093 0.000 1.027 378 S CA 0.951 59.110 58.200 -0.069 0.000 0.991 378 S CB -0.867 62.323 63.200 -0.017 0.000 0.823 378 S HN 0.373 nan 8.310 nan 0.000 0.469 379 A N 1.575 124.360 122.820 -0.058 0.000 1.877 379 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 379 A C 2.160 179.615 177.584 -0.215 0.000 1.186 379 A CA 1.811 53.814 52.037 -0.057 0.000 0.620 379 A CB -0.830 18.194 19.000 0.039 0.000 0.822 379 A HN 0.553 nan 8.150 nan 0.000 0.443 380 Q N -0.292 119.313 119.800 -0.326 0.000 2.030 380 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 380 Q C 2.063 177.848 176.000 -0.359 0.000 0.986 380 Q CA 1.904 57.361 55.803 -0.576 0.000 0.843 380 Q CB -0.300 28.254 28.738 -0.307 0.000 0.904 380 Q HN 0.688 nan 8.270 nan 0.000 0.420 381 L N 0.672 121.718 121.223 -0.296 0.000 2.042 381 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 381 L C 2.097 178.915 176.870 -0.086 0.000 1.076 381 L CA 1.304 55.962 54.840 -0.303 0.000 0.749 381 L CB -0.493 41.200 42.059 -0.609 0.000 0.893 381 L HN 0.229 nan 8.230 nan 0.000 0.432 382 D N -1.575 118.769 120.400 -0.093 0.000 2.269 382 D HA -0.169 4.470 4.640 -0.002 0.000 0.208 382 D C 2.023 178.268 176.300 -0.092 0.000 0.963 382 D CA 0.740 54.727 54.000 -0.022 0.000 0.864 382 D CB -0.145 40.672 40.800 0.030 0.000 0.936 382 D HN 0.364 nan 8.370 nan 0.000 0.505 383 H N 0.392 119.327 119.070 -0.225 0.000 2.321 383 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 383 H C 2.100 177.288 175.328 -0.233 0.000 1.087 383 H CA 0.917 56.825 56.048 -0.234 0.000 1.319 383 H CB -0.025 29.487 29.762 -0.416 0.000 1.379 383 H HN 0.105 nan 8.280 nan 0.000 0.501 384 L N 1.128 122.224 121.223 -0.211 0.000 2.093 384 L HA -0.005 4.334 4.340 -0.002 0.000 0.208 384 L C 2.635 179.095 176.870 -0.684 0.000 1.085 384 L CA 1.862 56.528 54.840 -0.291 0.000 0.755 384 L CB -1.011 40.999 42.059 -0.083 0.000 0.904 384 L HN 0.274 nan 8.230 nan 0.000 0.435 385 A N -0.505 121.802 122.820 -0.855 0.000 1.877 385 A HA -0.239 4.079 4.320 -0.002 0.000 0.216 385 A C 2.190 179.276 177.584 -0.829 0.000 1.186 385 A CA 1.938 53.094 52.037 -1.468 0.000 0.620 385 A CB -0.688 17.876 19.000 -0.727 0.000 0.822 385 A HN 0.597 nan 8.150 nan 0.000 0.443 386 E N -0.384 119.507 120.200 -0.516 0.000 2.051 386 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 386 E C 2.325 178.700 176.600 -0.376 0.000 0.991 386 E CA 0.947 57.106 56.400 -0.401 0.000 0.799 386 E CB -0.314 29.213 29.700 -0.288 0.000 0.748 386 E HN 0.609 nan 8.360 nan 0.000 0.449 387 A N 0.862 123.424 122.820 -0.429 0.000 1.940 387 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 387 A C 2.459 179.884 177.584 -0.265 0.000 1.176 387 A CA 1.308 53.149 52.037 -0.328 0.000 0.631 387 A CB -0.610 18.192 19.000 -0.329 0.000 0.814 387 A HN 0.120 nan 8.150 nan 0.000 0.446 388 V N -0.000 119.698 119.914 -0.359 0.000 2.283 388 V HA -0.237 3.882 4.120 -0.002 0.000 0.243 388 V C 2.406 178.413 176.094 -0.144 0.000 1.039 388 V CA 1.945 64.085 62.300 -0.268 0.000 1.016 388 V CB -0.686 30.934 31.823 -0.339 0.000 0.650 388 V HN 0.575 nan 8.190 nan 0.000 0.449 389 I N 0.790 121.249 120.570 -0.185 0.000 2.208 389 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 389 I C 1.631 177.684 176.117 -0.107 0.000 1.097 389 I CA 2.087 63.312 61.300 -0.124 0.000 1.363 389 I CB -0.456 37.433 38.000 -0.184 0.000 1.051 389 I HN 0.440 nan 8.210 nan 0.000 0.413 390 N N 0.611 119.231 118.700 -0.134 0.000 2.268 390 N HA 0.010 4.749 4.740 -0.002 0.000 0.204 390 N C -0.071 175.395 175.510 -0.073 0.000 1.124 390 N CA -0.121 52.870 53.050 -0.098 0.000 0.838 390 N CB 0.126 38.547 38.487 -0.110 0.000 0.994 390 N HN 0.207 nan 8.380 nan 0.000 0.489 391 N N 1.831 120.490 118.700 -0.068 0.000 2.667 391 N HA -0.191 4.548 4.740 -0.002 0.000 0.263 391 N C -1.464 174.020 175.510 -0.043 0.000 1.038 391 N CA 0.875 53.900 53.050 -0.041 0.000 0.749 391 N CB -0.409 38.067 38.487 -0.019 0.000 0.892 391 N HN 0.118 nan 8.380 nan 0.000 0.546 392 K N 0.548 120.909 120.400 -0.064 0.000 2.482 392 K HA 0.604 4.923 4.320 -0.002 0.000 0.257 392 K C -2.656 173.915 176.600 -0.049 0.000 0.969 392 K CA -1.599 54.655 56.287 -0.055 0.000 0.842 392 K CB 1.787 34.243 32.500 -0.074 0.000 1.359 392 K HN 0.094 nan 8.250 nan 0.000 0.441 393 P HA 0.160 nan 4.420 nan 0.000 0.279 393 P C -0.105 177.226 177.300 0.051 0.000 1.252 393 P CA -0.582 62.529 63.100 0.020 0.000 0.811 393 P CB 0.850 32.569 31.700 0.032 0.000 1.035 394 V N 0.301 120.285 119.914 0.116 0.000 2.834 394 V HA 0.339 4.458 4.120 -0.002 0.000 0.301 394 V C 1.791 178.093 176.094 0.346 0.000 1.066 394 V CA -0.456 62.026 62.300 0.303 0.000 1.052 394 V CB 0.693 32.695 31.823 0.299 0.000 1.021 394 V HN 0.626 nan 8.190 nan 0.000 0.480 395 R N 1.735 122.529 120.500 0.489 0.000 2.235 395 R HA 0.094 4.433 4.340 -0.002 0.000 0.213 395 R C 0.819 177.240 176.300 0.201 0.000 1.059 395 R CA 1.187 57.407 56.100 0.200 0.000 0.997 395 R CB 0.069 30.392 30.300 0.038 0.000 0.884 395 R HN 0.798 nan 8.270 nan 0.000 0.462 396 S N 2.419 118.316 115.700 0.328 0.000 2.384 396 S HA 0.290 4.759 4.470 -0.002 0.000 0.227 396 S C -2.549 172.251 174.600 0.334 0.000 1.257 396 S CA -1.201 57.233 58.200 0.391 0.000 1.249 396 S CB 1.378 64.886 63.200 0.513 0.000 1.018 396 S HN 0.291 nan 8.310 nan 0.000 0.478 397 P HA 0.123 nan 4.420 nan 0.000 0.271 397 P C 1.249 178.688 177.300 0.233 0.000 1.233 397 P CA 0.003 63.237 63.100 0.224 0.000 0.789 397 P CB 0.581 32.388 31.700 0.178 0.000 0.951 398 G N 1.377 110.298 108.800 0.201 0.000 2.469 398 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.220 398 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.220 398 G C 1.265 176.270 174.900 0.176 0.000 1.136 398 G CA 0.784 45.995 45.100 0.186 0.000 0.759 398 G HN 0.466 nan 8.290 nan 0.000 0.562 399 E N 0.163 120.473 120.200 0.184 0.000 2.118 399 E HA -0.075 4.274 4.350 -0.002 0.000 0.195 399 E C 2.263 179.005 176.600 0.236 0.000 0.992 399 E CA 1.291 57.823 56.400 0.221 0.000 0.804 399 E CB -0.165 29.698 29.700 0.272 0.000 0.741 399 E HN 0.577 nan 8.360 nan 0.000 0.458 400 E N -0.063 120.296 120.200 0.264 0.000 2.072 400 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 400 E C 2.091 178.796 176.600 0.175 0.000 0.985 400 E CA 1.529 58.060 56.400 0.219 0.000 0.801 400 E CB -0.693 29.167 29.700 0.267 0.000 0.750 400 E HN 0.228 nan 8.360 nan 0.000 0.452 401 G N 0.651 109.622 108.800 0.285 0.000 2.418 401 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 401 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 401 G C 1.671 176.655 174.900 0.139 0.000 1.158 401 G CA 0.944 46.226 45.100 0.304 0.000 0.771 401 G HN 0.375 nan 8.290 nan 0.000 0.545 402 M N -0.136 119.511 119.600 0.079 0.000 2.175 402 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 402 M C 2.586 178.840 176.300 -0.077 0.000 1.063 402 M CA 1.926 57.229 55.300 0.005 0.000 1.119 402 M CB -0.034 32.570 32.600 0.006 0.000 1.377 402 M HN 0.300 nan 8.290 nan 0.000 0.415 403 Q N 0.884 120.583 119.800 -0.168 0.000 2.124 403 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 403 Q C 1.345 177.278 176.000 -0.112 0.000 0.977 403 Q CA 2.257 57.880 55.803 -0.300 0.000 0.850 403 Q CB -0.332 27.851 28.738 -0.925 0.000 0.901 403 Q HN 0.534 nan 8.270 nan 0.000 0.429 404 D N -1.107 119.259 120.400 -0.057 0.000 2.117 404 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 404 D C 1.869 178.144 176.300 -0.041 0.000 0.982 404 D CA 1.258 55.245 54.000 -0.022 0.000 0.828 404 D CB -0.045 40.796 40.800 0.068 0.000 0.967 404 D HN 0.170 nan 8.370 nan 0.000 0.464 405 V N 1.232 121.132 119.914 -0.022 0.000 2.255 405 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 405 V C 2.556 178.615 176.094 -0.057 0.000 1.051 405 V CA 1.585 63.861 62.300 -0.039 0.000 1.018 405 V CB -0.400 31.413 31.823 -0.016 0.000 0.641 405 V HN 0.137 nan 8.190 nan 0.000 0.445 406 R N -0.753 119.701 120.500 -0.077 0.000 2.096 406 R HA -0.205 4.134 4.340 -0.002 0.000 0.240 406 R C 2.243 178.595 176.300 0.086 0.000 1.139 406 R CA 1.586 57.617 56.100 -0.115 0.000 0.952 406 R CB -0.635 29.425 30.300 -0.399 0.000 0.854 406 R HN 0.302 nan 8.270 nan 0.000 0.436 407 L N 0.823 122.137 121.223 0.153 0.000 2.042 407 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 407 L C 2.184 179.000 176.870 -0.090 0.000 1.076 407 L CA 1.657 56.562 54.840 0.109 0.000 0.749 407 L CB -0.476 41.584 42.059 0.002 0.000 0.893 407 L HN 0.188 nan 8.230 nan 0.000 0.432 408 I N -1.504 118.950 120.570 -0.193 0.000 2.202 408 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 408 I C 2.447 178.356 176.117 -0.346 0.000 1.091 408 I CA 0.702 61.760 61.300 -0.404 0.000 1.368 408 I CB -0.339 37.407 38.000 -0.424 0.000 1.058 408 I HN 0.308 nan 8.210 nan 0.000 0.410 409 Q N 0.680 120.410 119.800 -0.117 0.000 2.135 409 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 409 Q C 2.435 178.465 176.000 0.051 0.000 0.981 409 Q CA 1.954 57.773 55.803 0.027 0.000 0.856 409 Q CB -0.590 28.170 28.738 0.036 0.000 0.902 409 Q HN 0.588 nan 8.270 nan 0.000 0.425 410 A N 0.669 123.519 122.820 0.051 0.000 1.902 410 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 410 A C 2.185 179.784 177.584 0.025 0.000 1.181 410 A CA 1.162 53.251 52.037 0.086 0.000 0.623 410 A CB -0.629 18.464 19.000 0.154 0.000 0.818 410 A HN 0.329 nan 8.150 nan 0.000 0.443 411 I N -1.885 118.638 120.570 -0.077 0.000 2.252 411 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 411 I C 2.313 178.447 176.117 0.028 0.000 1.102 411 I CA 1.175 62.421 61.300 -0.091 0.000 1.385 411 I CB -0.400 37.413 38.000 -0.311 0.000 1.064 411 I HN 0.330 nan 8.210 nan 0.000 0.414 412 Y N 0.911 121.195 120.300 -0.027 0.000 2.242 412 Y HA -0.222 4.327 4.550 -0.002 0.000 0.291 412 Y C 2.604 178.510 175.900 0.011 0.000 1.137 412 Y CA 1.080 59.171 58.100 -0.015 0.000 1.181 412 Y CB -0.751 37.693 38.460 -0.026 0.000 0.989 412 Y HN 0.249 nan 8.280 nan 0.000 0.527 413 E N -0.239 120.070 120.200 0.183 0.000 2.077 413 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 413 E C 2.272 178.934 176.600 0.103 0.000 0.989 413 E CA 0.988 57.460 56.400 0.119 0.000 0.800 413 E CB -0.117 29.642 29.700 0.098 0.000 0.746 413 E HN 0.365 nan 8.360 nan 0.000 0.452 414 A N 0.674 123.554 122.820 0.100 0.000 2.067 414 A HA 0.020 4.339 4.320 -0.002 0.000 0.219 414 A C 2.204 179.860 177.584 0.120 0.000 1.158 414 A CA 1.360 53.453 52.037 0.093 0.000 0.661 414 A CB -0.339 18.709 19.000 0.080 0.000 0.801 414 A HN 0.377 nan 8.150 nan 0.000 0.452 415 A N -0.135 122.771 122.820 0.142 0.000 1.930 415 A HA -0.023 4.296 4.320 -0.002 0.000 0.215 415 A C 2.194 179.860 177.584 0.136 0.000 1.176 415 A CA 1.385 53.517 52.037 0.159 0.000 0.632 415 A CB -0.385 18.713 19.000 0.162 0.000 0.819 415 A HN 0.532 nan 8.150 nan 0.000 0.445 416 R N -0.121 120.443 120.500 0.107 0.000 2.066 416 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 416 R C 2.325 178.673 176.300 0.079 0.000 1.131 416 R CA 2.251 58.398 56.100 0.079 0.000 0.955 416 R CB -0.477 29.858 30.300 0.057 0.000 0.851 416 R HN 0.592 nan 8.270 nan 0.000 0.432 417 T N -3.562 111.038 114.554 0.077 0.000 3.014 417 T HA 0.136 4.485 4.350 -0.002 0.000 0.263 417 T C 1.457 176.198 174.700 0.068 0.000 1.078 417 T CA 0.851 62.990 62.100 0.064 0.000 1.135 417 T CB 0.117 69.018 68.868 0.055 0.000 0.895 417 T HN 0.480 nan 8.240 nan 0.000 0.480 418 G N 1.435 110.287 108.800 0.087 0.000 2.159 418 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.256 418 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.256 418 G C 0.134 175.068 174.900 0.057 0.000 0.977 418 G CA 0.152 45.303 45.100 0.085 0.000 0.652 418 G HN 0.738 nan 8.290 nan 0.000 0.531 419 R N 0.601 121.133 120.500 0.054 0.000 2.787 419 R HA 0.566 4.905 4.340 -0.002 0.000 0.271 419 R C -2.392 173.931 176.300 0.038 0.000 0.993 419 R CA -1.878 54.245 56.100 0.038 0.000 0.993 419 R CB 1.875 32.194 30.300 0.032 0.000 1.155 419 R HN 0.112 nan 8.270 nan 0.000 0.486 420 P HA 0.098 nan 4.420 nan 0.000 0.275 420 P C -0.795 176.511 177.300 0.011 0.000 1.228 420 P CA -0.209 62.899 63.100 0.013 0.000 0.786 420 P CB 1.028 32.726 31.700 -0.003 0.000 0.927 421 V N 3.234 123.149 119.914 0.001 0.000 2.409 421 V HA 0.247 4.366 4.120 -0.002 0.000 0.291 421 V C 0.619 176.687 176.094 -0.043 0.000 1.020 421 V CA -0.852 61.451 62.300 0.005 0.000 0.848 421 V CB 1.269 33.113 31.823 0.035 0.000 0.990 421 V HN 0.623 nan 8.190 nan 0.000 0.430 422 N N 3.082 121.761 118.700 -0.035 0.000 2.470 422 N HA 0.084 4.823 4.740 -0.002 0.000 0.268 422 N C 0.592 176.004 175.510 -0.163 0.000 1.136 422 N CA 0.494 53.489 53.050 -0.092 0.000 0.961 422 N CB 1.701 40.163 38.487 -0.042 0.000 1.067 422 N HN 0.866 nan 8.380 nan 0.000 0.468 423 T N -0.615 113.692 114.554 -0.413 0.000 3.252 423 T HA 0.061 4.410 4.350 -0.002 0.000 0.286 423 T C 0.099 174.126 174.700 -1.121 0.000 1.013 423 T CA -0.577 60.891 62.100 -1.053 0.000 0.914 423 T CB -0.146 68.037 68.868 -1.142 0.000 1.131 423 T HN 0.310 nan 8.240 nan 0.000 0.529 424 D N 2.096 122.198 120.400 -0.498 0.000 2.801 424 D HA 0.142 4.781 4.640 -0.002 0.000 0.232 424 D C 0.218 176.453 176.300 -0.108 0.000 1.128 424 D CA -0.900 52.916 54.000 -0.307 0.000 1.003 424 D CB -0.514 40.194 40.800 -0.154 0.000 1.110 424 D HN 0.745 nan 8.370 nan 0.000 0.477 425 W N 1.046 122.366 121.300 0.033 0.000 3.223 425 W HA 0.469 5.129 4.660 -0.001 0.000 0.389 425 W C 1.062 177.623 176.519 0.069 0.000 1.118 425 W CA -0.948 56.423 57.345 0.044 0.000 1.902 425 W CB -0.882 28.602 29.460 0.040 0.000 1.094 425 W HN 0.200 nan 8.180 nan 0.000 0.666 426 G N 1.295 110.242 108.800 0.244 0.000 2.295 426 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.287 426 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.287 426 G C -0.243 174.827 174.900 0.283 0.000 1.055 426 G CA 0.197 45.424 45.100 0.211 0.000 0.922 426 G HN 0.638 nan 8.290 nan 0.000 0.503 427 Y N 0.005 120.478 120.300 0.289 0.000 2.425 427 Y HA 0.485 5.033 4.550 -0.002 0.000 0.331 427 Y C 0.144 176.136 175.900 0.153 0.000 1.157 427 Y CA -0.506 57.748 58.100 0.256 0.000 1.372 427 Y CB 1.137 39.806 38.460 0.349 0.000 1.253 427 Y HN 0.221 nan 8.280 nan 0.000 0.536 428 V N 7.729 127.227 119.914 -0.693 0.000 2.487 428 V HA 0.342 4.461 4.120 -0.002 0.000 0.298 428 V C -0.490 175.078 176.094 -0.877 0.000 1.028 428 V CA -1.103 60.858 62.300 -0.566 0.000 0.860 428 V CB 1.417 33.084 31.823 -0.260 0.000 0.991 428 V HN 0.649 nan 8.190 nan 0.000 0.427 429 R N 3.432 123.539 120.500 -0.655 0.000 2.309 429 R HA 0.210 4.549 4.340 -0.002 0.000 0.331 429 R C 0.043 176.111 176.300 -0.387 0.000 1.116 429 R CA -0.112 55.636 56.100 -0.586 0.000 0.970 429 R CB 0.008 29.723 30.300 -0.975 0.000 1.024 429 R HN 0.737 nan 8.270 nan 0.000 0.472 430 Q N 3.162 122.805 119.800 -0.263 0.000 2.286 430 Q HA 0.330 4.669 4.340 -0.002 0.000 0.267 430 Q C 0.923 176.847 176.000 -0.128 0.000 1.028 430 Q CA 1.372 57.082 55.803 -0.154 0.000 0.901 430 Q CB 0.741 29.429 28.738 -0.083 0.000 1.183 430 Q HN 0.801 nan 8.270 nan 0.000 0.392 431 G N 2.410 111.140 108.800 -0.116 0.000 2.279 431 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.223 431 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.223 431 G C 0.486 175.314 174.900 -0.119 0.000 1.015 431 G CA -0.172 44.876 45.100 -0.087 0.000 0.621 431 G HN 1.819 nan 8.290 nan 0.000 0.506 432 G N -1.522 107.150 108.800 -0.214 0.000 2.587 432 G HA2 0.335 4.294 3.960 -0.002 0.000 0.686 432 G HA3 0.335 4.294 3.960 -0.002 0.000 0.686 432 G C -0.280 174.441 174.900 -0.298 0.000 1.236 432 G CA -0.031 44.934 45.100 -0.225 0.000 0.820 432 G HN 1.151 nan 8.290 nan 0.000 0.645 433 Y N 0.000 120.252 120.300 -0.079 0.000 2.660 433 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 433 Y CA 0.000 58.023 58.100 -0.128 0.000 1.940 433 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758