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 3df2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 E N 3.137 123.327 120.200 -0.018 0.000 2.694 2 E HA 0.151 4.501 4.350 -0.000 0.000 0.250 2 E C -0.728 175.836 176.600 -0.059 0.000 0.963 2 E CA 0.391 56.771 56.400 -0.034 0.000 0.949 2 E CB 0.532 30.218 29.700 -0.023 0.000 0.911 2 E HN 0.445 nan 8.360 nan 0.000 0.500 3 L N 5.390 126.563 121.223 -0.084 0.000 2.353 3 L HA 0.244 4.584 4.340 -0.000 0.000 0.270 3 L C -0.441 176.375 176.870 -0.091 0.000 1.003 3 L CA -0.692 54.076 54.840 -0.120 0.000 0.862 3 L CB 1.294 43.226 42.059 -0.211 0.000 1.221 3 L HN 0.349 nan 8.230 nan 0.000 0.430 4 V N 5.021 124.893 119.914 -0.069 0.000 3.549 4 V HA -0.114 4.006 4.120 -0.000 0.000 0.300 4 V C 1.254 177.316 176.094 -0.053 0.000 1.154 4 V CA 0.281 62.551 62.300 -0.050 0.000 1.268 4 V CB 0.681 32.481 31.823 -0.039 0.000 1.054 4 V HN 0.690 nan 8.190 nan 0.000 0.501 5 L N 1.615 122.816 121.223 -0.037 0.000 3.168 5 L HA 0.251 4.591 4.340 -0.000 0.000 0.277 5 L C 1.284 178.144 176.870 -0.018 0.000 1.245 5 L CA 0.222 55.044 54.840 -0.030 0.000 1.035 5 L CB -0.389 41.654 42.059 -0.027 0.000 1.399 5 L HN 0.924 nan 8.230 nan 0.000 0.580 6 K N 0.769 121.159 120.400 -0.017 0.000 1.673 6 K HA -0.409 3.911 4.320 -0.000 0.000 0.127 6 K C 0.987 177.583 176.600 -0.007 0.000 1.035 6 K CA 2.655 58.937 56.287 -0.008 0.000 0.314 6 K CB -1.007 31.494 32.500 0.002 0.000 0.670 6 K HN 0.594 nan 8.250 nan 0.000 0.842 7 D N 0.166 120.565 120.400 -0.002 0.000 2.605 7 D HA -0.273 4.367 4.640 -0.000 0.000 0.219 7 D C 1.672 177.967 176.300 -0.009 0.000 1.132 7 D CA 2.657 56.654 54.000 -0.006 0.000 0.968 7 D CB -1.024 39.772 40.800 -0.007 0.000 1.330 7 D HN 0.649 nan 8.370 nan 0.000 0.512 8 A N -0.956 121.858 122.820 -0.010 0.000 2.042 8 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 8 A C 1.377 178.954 177.584 -0.012 0.000 1.167 8 A CA 2.349 54.379 52.037 -0.011 0.000 0.649 8 A CB -0.963 18.031 19.000 -0.011 0.000 0.809 8 A HN 0.530 nan 8.150 nan 0.000 0.457 9 Q N -1.312 118.481 119.800 -0.012 0.000 2.459 9 Q HA -0.154 4.186 4.340 -0.000 0.000 0.322 9 Q C 0.296 176.287 176.000 -0.015 0.000 1.427 9 Q CA 1.017 56.812 55.803 -0.014 0.000 0.861 9 Q CB -2.073 26.658 28.738 -0.012 0.000 1.137 9 Q HN 0.542 nan 8.270 nan 0.000 0.394 10 S N -0.775 114.914 115.700 -0.017 0.000 2.632 10 S HA 0.671 5.141 4.470 -0.000 0.000 0.237 10 S C 0.716 175.302 174.600 -0.023 0.000 1.037 10 S CA 0.245 58.434 58.200 -0.018 0.000 1.009 10 S CB 0.775 63.965 63.200 -0.016 0.000 0.974 10 S HN 1.538 nan 8.310 nan 0.000 0.544 11 A N 1.674 124.477 122.820 -0.029 0.000 6.359 11 A HA -0.074 4.246 4.320 -0.000 0.000 0.256 11 A C 0.492 178.050 177.584 -0.044 0.000 2.122 11 A CA 0.913 52.927 52.037 -0.038 0.000 0.707 11 A CB -1.244 17.736 19.000 -0.033 0.000 1.048 11 A HN 0.808 nan 8.150 nan 0.000 0.373 12 L N -2.967 118.224 121.223 -0.054 0.000 2.126 12 L HA 0.237 4.577 4.340 -0.000 0.000 0.236 12 L C 0.528 177.364 176.870 -0.057 0.000 1.151 12 L CA 2.022 56.827 54.840 -0.058 0.000 1.286 12 L CB -0.821 41.190 42.059 -0.080 0.000 2.572 12 L HN 1.960 nan 8.230 nan 0.000 0.535 13 T N 1.430 115.942 114.554 -0.070 0.000 1.726 13 T HA -0.069 4.281 4.350 -0.000 0.000 0.622 13 T C 0.028 174.698 174.700 -0.049 0.000 0.932 13 T CA 0.849 62.916 62.100 -0.054 0.000 3.307 13 T CB -1.385 67.466 68.868 -0.028 0.000 1.917 13 T HN 0.404 nan 8.240 nan 0.000 0.408 14 V N 0.494 120.366 119.914 -0.070 0.000 3.485 14 V HA 0.843 4.963 4.120 -0.000 0.000 0.293 14 V C 1.303 177.450 176.094 0.088 0.000 1.253 14 V CA -0.656 61.635 62.300 -0.015 0.000 0.991 14 V CB 1.316 33.072 31.823 -0.112 0.000 1.252 14 V HN 0.813 nan 8.190 nan 0.000 0.473 15 S N -0.711 115.112 115.700 0.205 0.000 2.573 15 S HA 0.065 4.535 4.470 -0.000 0.000 0.277 15 S C 0.686 175.429 174.600 0.237 0.000 1.346 15 S CA 0.622 58.937 58.200 0.192 0.000 1.034 15 S CB 0.558 63.856 63.200 0.163 0.000 0.879 15 S HN 0.927 nan 8.310 nan 0.000 0.528 16 E N 1.315 121.591 120.200 0.126 0.000 2.490 16 E HA 0.110 4.460 4.350 -0.000 0.000 0.209 16 E C 0.988 177.620 176.600 0.054 0.000 0.971 16 E CA 0.170 56.634 56.400 0.106 0.000 0.988 16 E CB 0.097 29.837 29.700 0.067 0.000 1.029 16 E HN 0.747 nan 8.360 nan 0.000 0.496 17 T N -0.351 114.217 114.554 0.024 0.000 3.085 17 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 17 T C 1.631 176.289 174.700 -0.070 0.000 1.127 17 T CA 1.499 63.590 62.100 -0.016 0.000 1.103 17 T CB 0.103 68.960 68.868 -0.019 0.000 0.921 17 T HN 0.336 nan 8.240 nan 0.000 0.510 18 T N -1.249 113.231 114.554 -0.123 0.000 3.125 18 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 18 T C 1.003 175.487 174.700 -0.360 0.000 0.981 18 T CA -0.290 61.620 62.100 -0.317 0.000 1.069 18 T CB -0.407 68.125 68.868 -0.561 0.000 1.091 18 T HN 0.186 nan 8.240 nan 0.000 0.460 19 F N 2.122 122.063 119.950 -0.014 0.000 2.676 19 F HA 0.627 5.154 4.527 -0.000 0.000 0.300 19 F C 1.779 177.575 175.800 -0.007 0.000 1.160 19 F CA -0.278 57.714 58.000 -0.013 0.000 1.401 19 F CB 0.323 39.312 39.000 -0.017 0.000 1.037 19 F HN 0.500 nan 8.300 nan 0.000 0.522 20 G N -0.784 108.073 108.800 0.095 0.000 3.102 20 G HA2 0.061 4.021 3.960 -0.000 0.000 0.204 20 G HA3 0.061 4.021 3.960 -0.000 0.000 0.204 20 G C 0.492 175.416 174.900 0.040 0.000 1.155 20 G CA -0.469 44.673 45.100 0.070 0.000 0.931 20 G HN 0.103 nan 8.290 nan 0.000 0.691 21 R N 1.533 122.043 120.500 0.016 0.000 2.802 21 R HA 0.158 4.498 4.340 -0.000 0.000 0.264 21 R C -0.900 175.430 176.300 0.049 0.000 0.996 21 R CA 0.328 56.436 56.100 0.014 0.000 1.123 21 R CB -0.043 30.248 30.300 -0.015 0.000 0.996 21 R HN 0.145 nan 8.270 nan 0.000 0.444 22 D N 1.685 122.117 120.400 0.053 0.000 2.253 22 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 22 D C -0.813 175.576 176.300 0.147 0.000 1.049 22 D CA -0.227 53.826 54.000 0.089 0.000 0.929 22 D CB 0.344 41.180 40.800 0.059 0.000 1.176 22 D HN 0.381 nan 8.370 nan 0.000 0.437 23 F N 2.175 122.121 119.950 -0.007 0.000 2.613 23 F HA 0.040 4.567 4.527 -0.000 0.000 0.341 23 F C 0.888 176.686 175.800 -0.003 0.000 1.288 23 F CA -0.419 57.577 58.000 -0.006 0.000 1.103 23 F CB -0.781 38.218 39.000 -0.001 0.000 1.423 23 F HN 0.279 nan 8.300 nan 0.000 0.651 24 N N 3.978 122.569 118.700 -0.181 0.000 3.103 24 N HA -0.063 4.677 4.740 -0.000 0.000 0.305 24 N C 1.540 176.831 175.510 -0.364 0.000 1.232 24 N CA -0.004 52.929 53.050 -0.196 0.000 1.190 24 N CB 0.049 38.465 38.487 -0.118 0.000 1.461 24 N HN 0.803 nan 8.380 nan 0.000 0.538 25 E N 2.000 121.897 120.200 -0.506 0.000 2.132 25 E HA -0.345 4.005 4.350 -0.000 0.000 0.218 25 E C 1.694 178.145 176.600 -0.248 0.000 1.058 25 E CA 2.103 58.191 56.400 -0.519 0.000 0.882 25 E CB -0.171 29.371 29.700 -0.264 0.000 0.774 25 E HN 0.705 nan 8.360 nan 0.000 0.467 26 A N 0.855 123.586 122.820 -0.148 0.000 1.971 26 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 26 A C 2.193 179.760 177.584 -0.028 0.000 1.182 26 A CA 1.898 53.897 52.037 -0.064 0.000 0.649 26 A CB -0.773 18.196 19.000 -0.051 0.000 0.818 26 A HN 0.484 nan 8.150 nan 0.000 0.458 27 L N -0.022 121.153 121.223 -0.080 0.000 2.013 27 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 27 L C 2.622 179.463 176.870 -0.048 0.000 1.081 27 L CA 1.889 56.696 54.840 -0.056 0.000 0.751 27 L CB -0.477 41.537 42.059 -0.076 0.000 0.901 27 L HN 0.374 nan 8.230 nan 0.000 0.440 28 V N -1.946 117.897 119.914 -0.118 0.000 2.363 28 V HA -0.394 3.726 4.120 -0.000 0.000 0.254 28 V C 2.413 178.503 176.094 -0.007 0.000 1.074 28 V CA 2.456 64.706 62.300 -0.084 0.000 1.069 28 V CB -1.602 30.114 31.823 -0.178 0.000 0.659 28 V HN 0.727 nan 8.190 nan 0.000 0.455 29 H N 0.980 119.994 119.070 -0.093 0.000 2.253 29 H HA -0.208 4.348 4.556 -0.000 0.000 0.296 29 H C 2.438 177.762 175.328 -0.006 0.000 1.074 29 H CA 2.658 58.683 56.048 -0.038 0.000 1.263 29 H CB -0.514 29.220 29.762 -0.046 0.000 1.363 29 H HN 0.615 nan 8.280 nan 0.000 0.489 30 Q N -0.135 119.670 119.800 0.008 0.000 2.268 30 Q HA -0.154 4.186 4.340 -0.000 0.000 0.210 30 Q C 1.953 177.930 176.000 -0.038 0.000 0.988 30 Q CA 1.963 57.747 55.803 -0.032 0.000 0.883 30 Q CB 0.030 28.781 28.738 0.022 0.000 0.911 30 Q HN 0.431 nan 8.270 nan 0.000 0.430 31 V N -0.073 119.837 119.914 -0.008 0.000 2.283 31 V HA -0.184 3.936 4.120 -0.000 0.000 0.239 31 V C 2.401 178.525 176.094 0.050 0.000 1.035 31 V CA 1.290 63.619 62.300 0.048 0.000 1.018 31 V CB -0.750 31.125 31.823 0.085 0.000 0.658 31 V HN 0.510 nan 8.190 nan 0.000 0.459 32 V N -0.462 119.461 119.914 0.015 0.000 2.278 32 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 32 V C 2.236 178.336 176.094 0.010 0.000 1.062 32 V CA 2.485 64.799 62.300 0.025 0.000 1.038 32 V CB -1.419 30.408 31.823 0.007 0.000 0.646 32 V HN 0.287 nan 8.190 nan 0.000 0.447 33 V N 1.247 121.086 119.914 -0.125 0.000 2.287 33 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 33 V C 3.148 179.222 176.094 -0.033 0.000 1.053 33 V CA 2.402 64.621 62.300 -0.134 0.000 1.027 33 V CB -1.632 30.027 31.823 -0.273 0.000 0.646 33 V HN 0.728 nan 8.190 nan 0.000 0.447 34 A N -0.680 122.133 122.820 -0.011 0.000 1.859 34 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 34 A C 2.190 179.796 177.584 0.037 0.000 1.198 34 A CA 2.383 54.427 52.037 0.012 0.000 0.629 34 A CB -1.010 18.004 19.000 0.023 0.000 0.830 34 A HN 0.600 nan 8.150 nan 0.000 0.446 35 Y N 0.576 120.862 120.300 -0.024 0.000 2.256 35 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 35 Y C 2.653 178.545 175.900 -0.014 0.000 1.155 35 Y CA 1.033 59.126 58.100 -0.012 0.000 1.203 35 Y CB -0.487 37.984 38.460 0.018 0.000 0.980 35 Y HN 0.363 nan 8.280 nan 0.000 0.530 36 A N 0.751 123.671 122.820 0.167 0.000 1.834 36 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 36 A C 1.923 179.506 177.584 -0.002 0.000 1.203 36 A CA 1.447 53.537 52.037 0.089 0.000 0.621 36 A CB -1.630 17.393 19.000 0.038 0.000 0.841 36 A HN 0.501 nan 8.150 nan 0.000 0.446 37 A N -3.029 119.777 122.820 -0.024 0.000 2.262 37 A HA 0.438 4.758 4.320 -0.000 0.000 0.275 37 A C 2.073 179.615 177.584 -0.069 0.000 1.402 37 A CA 0.735 52.741 52.037 -0.051 0.000 0.817 37 A CB -1.123 17.870 19.000 -0.013 0.000 1.271 37 A HN 2.240 nan 8.150 nan 0.000 0.520 38 G N -1.860 106.917 108.800 -0.038 0.000 2.855 38 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 38 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 38 G C 1.474 176.318 174.900 -0.094 0.000 1.242 38 G CA 1.646 46.709 45.100 -0.061 0.000 0.789 38 G HN 2.046 nan 8.290 nan 0.000 0.517 39 A N 1.213 123.951 122.820 -0.137 0.000 2.239 39 A HA 0.332 4.652 4.320 -0.000 0.000 0.209 39 A C 1.660 179.195 177.584 -0.081 0.000 1.171 39 A CA 1.250 53.210 52.037 -0.128 0.000 0.768 39 A CB -0.213 18.706 19.000 -0.134 0.000 0.790 39 A HN 0.477 nan 8.150 nan 0.000 0.478 40 R N -0.250 120.198 120.500 -0.086 0.000 2.893 40 R HA 0.199 4.539 4.340 -0.000 0.000 0.279 40 R C 0.016 176.297 176.300 -0.031 0.000 1.076 40 R CA 0.207 56.241 56.100 -0.110 0.000 1.203 40 R CB -0.008 30.131 30.300 -0.268 0.000 1.137 40 R HN 0.539 nan 8.270 nan 0.000 0.541 41 Q N -0.768 119.022 119.800 -0.017 0.000 2.295 41 Q HA 0.254 4.594 4.340 -0.000 0.000 0.259 41 Q C 0.522 176.562 176.000 0.067 0.000 0.966 41 Q CA -0.276 55.541 55.803 0.024 0.000 0.763 41 Q CB 1.654 30.394 28.738 0.004 0.000 1.283 41 Q HN 0.784 nan 8.270 nan 0.000 0.445 42 G N 1.642 110.500 108.800 0.097 0.000 2.941 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.206 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.206 42 G C 0.177 175.118 174.900 0.067 0.000 1.403 42 G CA 1.190 46.352 45.100 0.104 0.000 0.805 42 G HN 1.281 nan 8.290 nan 0.000 0.689 43 T N -1.129 113.449 114.554 0.040 0.000 2.835 43 T HA -0.177 4.173 4.350 -0.000 0.000 0.469 43 T C -0.049 174.670 174.700 0.032 0.000 0.780 43 T CA 0.942 63.059 62.100 0.028 0.000 2.422 43 T CB -1.346 67.535 68.868 0.022 0.000 1.640 43 T HN 0.600 nan 8.240 nan 0.000 0.525 44 R N 1.397 121.916 120.500 0.031 0.000 2.534 44 R HA 0.821 5.161 4.340 -0.000 0.000 0.301 44 R C 1.015 177.331 176.300 0.025 0.000 0.961 44 R CA -0.156 55.964 56.100 0.033 0.000 0.871 44 R CB 1.792 32.116 30.300 0.040 0.000 1.170 44 R HN 0.643 nan 8.270 nan 0.000 0.446 45 A N 2.415 125.249 122.820 0.024 0.000 3.789 45 A HA 0.157 4.477 4.320 -0.000 0.000 0.163 45 A C -0.475 177.122 177.584 0.022 0.000 1.580 45 A CA 0.506 52.555 52.037 0.020 0.000 0.919 45 A CB -0.195 18.816 19.000 0.018 0.000 1.117 45 A HN 0.629 nan 8.150 nan 0.000 0.453 46 Q N -1.633 118.180 119.800 0.022 0.000 3.238 46 Q HA -0.091 4.249 4.340 -0.000 0.000 0.025 46 Q C -1.320 174.690 176.000 0.016 0.000 1.711 46 Q CA 1.020 56.837 55.803 0.023 0.000 0.239 46 Q CB -0.887 27.872 28.738 0.035 0.000 0.585 46 Q HN 0.742 nan 8.270 nan 0.000 0.322 47 K N 1.050 121.456 120.400 0.010 0.000 2.601 47 K HA 0.408 4.728 4.320 -0.000 0.000 0.249 47 K C 0.190 176.785 176.600 -0.009 0.000 0.966 47 K CA -0.288 55.999 56.287 0.001 0.000 0.827 47 K CB 1.981 34.480 32.500 -0.001 0.000 1.178 47 K HN 0.795 nan 8.250 nan 0.000 0.437 48 T N -0.758 113.787 114.554 -0.014 0.000 2.680 48 T HA 0.012 4.362 4.350 -0.000 0.000 0.314 48 T C 1.203 175.876 174.700 -0.045 0.000 1.045 48 T CA -0.241 61.838 62.100 -0.036 0.000 1.025 48 T CB 0.531 69.380 68.868 -0.033 0.000 1.000 48 T HN 0.753 nan 8.240 nan 0.000 0.535 49 R N 0.377 120.837 120.500 -0.067 0.000 2.377 49 R HA 0.187 4.527 4.340 -0.000 0.000 0.207 49 R C 1.617 177.877 176.300 -0.067 0.000 1.075 49 R CA 0.852 56.908 56.100 -0.074 0.000 1.035 49 R CB -0.642 29.598 30.300 -0.099 0.000 0.857 49 R HN 0.613 nan 8.270 nan 0.000 0.475 50 A N 1.359 124.148 122.820 -0.051 0.000 1.999 50 A HA 0.075 4.395 4.320 -0.000 0.000 0.200 50 A C 1.707 179.272 177.584 -0.032 0.000 1.363 50 A CA -0.065 51.947 52.037 -0.043 0.000 0.844 50 A CB 0.200 19.179 19.000 -0.035 0.000 0.954 50 A HN 0.342 nan 8.150 nan 0.000 0.481 51 E N 0.558 120.744 120.200 -0.025 0.000 2.110 51 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 51 E C 0.232 176.822 176.600 -0.017 0.000 0.988 51 E CA 0.640 57.030 56.400 -0.016 0.000 0.804 51 E CB -0.425 29.269 29.700 -0.010 0.000 0.745 51 E HN 0.339 nan 8.360 nan 0.000 0.458 52 V N 2.731 122.632 119.914 -0.020 0.000 3.083 52 V HA -0.091 4.029 4.120 -0.000 0.000 0.303 52 V C 0.747 176.830 176.094 -0.019 0.000 1.151 52 V CA 0.835 63.125 62.300 -0.017 0.000 1.275 52 V CB 0.540 32.351 31.823 -0.020 0.000 0.950 52 V HN 0.320 nan 8.190 nan 0.000 0.506 53 T N 1.695 116.242 114.554 -0.013 0.000 2.727 53 T HA 0.683 5.033 4.350 -0.000 0.000 0.298 53 T C 0.300 174.991 174.700 -0.015 0.000 0.942 53 T CA 0.118 62.211 62.100 -0.013 0.000 0.997 53 T CB 1.071 69.935 68.868 -0.007 0.000 0.917 53 T HN 1.127 nan 8.240 nan 0.000 0.487 54 G N 1.373 110.159 108.800 -0.023 0.000 2.894 54 G HA2 0.655 4.615 3.960 -0.000 0.000 0.164 54 G HA3 0.655 4.615 3.960 -0.000 0.000 0.164 54 G C -1.113 173.767 174.900 -0.033 0.000 1.180 54 G CA -0.384 44.699 45.100 -0.029 0.000 0.997 54 G HN 0.968 nan 8.290 nan 0.000 0.572 55 S N -1.923 113.749 115.700 -0.048 0.000 2.537 55 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 55 S C 0.993 175.555 174.600 -0.064 0.000 1.148 55 S CA 0.758 58.931 58.200 -0.045 0.000 0.868 55 S CB 1.153 64.334 63.200 -0.031 0.000 1.115 55 S HN 1.569 nan 8.310 nan 0.000 0.461 56 G N 2.279 111.048 108.800 -0.052 0.000 2.470 56 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.220 56 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.220 56 G C 0.675 175.538 174.900 -0.061 0.000 1.121 56 G CA 0.348 45.413 45.100 -0.058 0.000 0.766 56 G HN 0.604 nan 8.290 nan 0.000 0.553 57 K N 1.379 121.752 120.400 -0.045 0.000 2.367 57 K HA -0.015 4.305 4.320 -0.000 0.000 0.275 57 K C -0.480 176.070 176.600 -0.082 0.000 1.125 57 K CA 0.240 56.508 56.287 -0.033 0.000 1.133 57 K CB 0.022 32.512 32.500 -0.017 0.000 0.875 57 K HN 0.076 nan 8.250 nan 0.000 0.467 58 K N 6.112 126.455 120.400 -0.096 0.000 2.284 58 K HA 0.241 4.561 4.320 -0.000 0.000 0.287 58 K C -2.434 174.039 176.600 -0.211 0.000 1.081 58 K CA -2.040 54.085 56.287 -0.270 0.000 0.910 58 K CB 0.578 32.806 32.500 -0.453 0.000 1.088 58 K HN 0.258 nan 8.250 nan 0.000 0.478 59 P HA -0.074 nan 4.420 nan 0.000 0.257 59 P C -0.483 176.799 177.300 -0.031 0.000 1.359 59 P CA 0.207 63.280 63.100 -0.046 0.000 1.239 59 P CB -0.064 31.634 31.700 -0.002 0.000 1.549 60 W N 1.623 122.927 121.300 0.007 0.000 2.727 60 W HA 0.231 4.891 4.660 -0.000 0.000 0.623 60 W C 1.435 177.965 176.519 0.019 0.000 2.049 60 W CA -0.602 56.747 57.345 0.007 0.000 1.011 60 W CB 0.164 29.619 29.460 -0.008 0.000 3.084 60 W HN -0.030 nan 8.180 nan 0.000 0.663 61 R N 0.555 121.287 120.500 0.387 0.000 3.804 61 R HA -0.240 4.100 4.340 -0.000 0.000 0.459 61 R C 0.991 177.347 176.300 0.093 0.000 1.009 61 R CA 1.327 57.518 56.100 0.152 0.000 1.210 61 R CB -2.044 28.343 30.300 0.146 0.000 1.860 61 R HN 0.699 nan 8.270 nan 0.000 0.526 62 Q N 0.834 120.707 119.800 0.123 0.000 2.771 62 Q HA -0.274 4.066 4.340 -0.000 0.000 0.463 62 Q C -0.473 175.531 176.000 0.006 0.000 0.491 62 Q CA 2.832 58.581 55.803 -0.090 0.000 1.027 62 Q CB -0.240 27.979 28.738 -0.866 0.000 1.503 62 Q HN 0.332 nan 8.270 nan 0.000 1.102 63 K N 0.326 120.670 120.400 -0.093 0.000 2.350 63 K HA 0.287 4.607 4.320 -0.000 0.000 0.279 63 K C 0.717 177.311 176.600 -0.009 0.000 1.027 63 K CA 0.755 57.020 56.287 -0.036 0.000 0.969 63 K CB 1.002 33.464 32.500 -0.064 0.000 0.954 63 K HN 0.795 nan 8.250 nan 0.000 0.474 64 G N 1.748 110.556 108.800 0.013 0.000 2.493 64 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.206 64 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.206 64 G C 0.369 175.291 174.900 0.036 0.000 1.109 64 G CA 0.139 45.250 45.100 0.018 0.000 0.689 64 G HN 0.640 nan 8.290 nan 0.000 0.516 65 T N 1.384 115.972 114.554 0.058 0.000 2.869 65 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 65 T C 1.862 176.605 174.700 0.072 0.000 0.987 65 T CA 0.843 62.985 62.100 0.071 0.000 1.109 65 T CB 0.970 69.899 68.868 0.102 0.000 0.932 65 T HN 1.164 nan 8.240 nan 0.000 0.518 66 G N 4.573 113.406 108.800 0.056 0.000 2.469 66 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 66 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 66 G C 0.800 175.736 174.900 0.060 0.000 1.150 66 G CA 1.005 46.134 45.100 0.049 0.000 0.763 66 G HN 0.941 nan 8.290 nan 0.000 0.561 67 R N 0.445 120.988 120.500 0.072 0.000 2.827 67 R HA 0.501 4.841 4.340 -0.000 0.000 0.269 67 R C 0.404 176.774 176.300 0.115 0.000 1.048 67 R CA 0.232 56.380 56.100 0.080 0.000 1.173 67 R CB 0.352 30.704 30.300 0.087 0.000 1.070 67 R HN 0.152 nan 8.270 nan 0.000 0.498 68 A N 1.823 124.712 122.820 0.116 0.000 2.280 68 A HA 0.297 4.617 4.320 -0.000 0.000 0.268 68 A C 0.575 178.280 177.584 0.203 0.000 1.111 68 A CA -0.569 51.554 52.037 0.143 0.000 0.814 68 A CB 0.207 19.276 19.000 0.114 0.000 1.093 68 A HN 0.862 nan 8.150 nan 0.000 0.498 69 R N 0.428 121.059 120.500 0.219 0.000 2.703 69 R HA -0.235 4.105 4.340 -0.000 0.000 0.181 69 R C 0.818 177.112 176.300 -0.010 0.000 0.822 69 R CA 1.930 58.186 56.100 0.260 0.000 0.568 69 R CB -1.884 28.520 30.300 0.173 0.000 0.718 69 R HN 1.928 nan 8.270 nan 0.000 0.362 70 S N -1.952 113.628 115.700 -0.200 0.000 2.881 70 S HA -0.004 4.466 4.470 -0.000 0.000 0.852 70 S C 0.286 174.188 174.600 -1.163 0.000 0.877 70 S CA 1.052 58.920 58.200 -0.552 0.000 1.464 70 S CB -0.978 62.101 63.200 -0.202 0.000 1.049 70 S HN 0.970 nan 8.310 nan 0.000 0.322 71 G N 2.011 110.229 108.800 -0.970 0.000 3.738 71 G HA2 0.520 4.480 3.960 -0.000 0.000 0.241 71 G HA3 0.520 4.480 3.960 -0.000 0.000 0.241 71 G C -0.073 174.444 174.900 -0.639 0.000 1.068 71 G CA 0.808 45.385 45.100 -0.872 0.000 0.899 71 G HN 1.691 nan 8.290 nan 0.000 0.519 72 S N -0.444 114.810 115.700 -0.742 0.000 2.582 72 S HA 0.217 4.687 4.470 -0.000 0.000 0.287 72 S C 0.287 174.427 174.600 -0.767 0.000 1.146 72 S CA -0.607 57.247 58.200 -0.577 0.000 0.941 72 S CB 0.923 63.892 63.200 -0.385 0.000 1.115 72 S HN 0.239 nan 8.310 nan 0.000 0.458 73 I N 4.078 124.332 120.570 -0.527 0.000 3.010 73 I HA 0.004 4.173 4.170 -0.000 0.000 0.271 73 I C 1.331 177.308 176.117 -0.234 0.000 1.293 73 I CA 1.142 62.200 61.300 -0.403 0.000 1.452 73 I CB -0.062 37.872 38.000 -0.111 0.000 1.082 73 I HN 0.613 nan 8.210 nan 0.000 0.484 74 K N 0.271 120.518 120.400 -0.254 0.000 2.374 74 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 74 K C 0.838 177.357 176.600 -0.134 0.000 1.023 74 K CA -0.098 56.108 56.287 -0.135 0.000 1.103 74 K CB 0.280 32.708 32.500 -0.120 0.000 0.848 74 K HN 0.151 nan 8.250 nan 0.000 0.528 75 S N 2.317 117.859 115.700 -0.263 0.000 2.784 75 S HA -0.027 4.443 4.470 -0.000 0.000 0.322 75 S C -1.751 172.860 174.600 0.018 0.000 1.234 75 S CA -1.031 57.059 58.200 -0.182 0.000 1.064 75 S CB 0.494 63.485 63.200 -0.347 0.000 0.787 75 S HN -0.006 nan 8.310 nan 0.000 0.506 76 P HA -0.159 nan 4.420 nan 0.000 0.217 76 P C 1.032 178.366 177.300 0.057 0.000 1.148 76 P CA 1.415 64.509 63.100 -0.010 0.000 0.834 76 P CB 0.027 31.682 31.700 -0.075 0.000 0.783 77 I N -3.514 117.129 120.570 0.122 0.000 2.277 77 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 77 I C 1.536 177.775 176.117 0.204 0.000 1.094 77 I CA 0.308 61.701 61.300 0.154 0.000 1.393 77 I CB -0.736 37.386 38.000 0.204 0.000 1.078 77 I HN -0.023 nan 8.210 nan 0.000 0.417 78 W N 3.745 125.010 121.300 -0.058 0.000 2.484 78 W HA -0.133 4.527 4.660 -0.000 0.000 0.337 78 W C 1.876 178.369 176.519 -0.044 0.000 1.214 78 W CA 0.057 57.370 57.345 -0.055 0.000 1.296 78 W CB 0.304 29.724 29.460 -0.066 0.000 1.174 78 W HN 0.264 nan 8.180 nan 0.000 0.564 79 R N 2.309 122.791 120.500 -0.031 0.000 2.474 79 R HA -0.255 4.085 4.340 -0.000 0.000 0.204 79 R C 1.070 177.390 176.300 0.034 0.000 1.005 79 R CA 2.304 58.386 56.100 -0.029 0.000 0.764 79 R CB -1.102 29.150 30.300 -0.080 0.000 0.800 79 R HN 0.542 nan 8.270 nan 0.000 0.419 80 S N -0.615 115.114 115.700 0.047 0.000 2.585 80 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 80 S C 0.215 174.855 174.600 0.066 0.000 1.339 80 S CA -0.014 58.214 58.200 0.047 0.000 1.028 80 S CB 1.312 64.534 63.200 0.038 0.000 0.906 80 S HN 0.934 nan 8.310 nan 0.000 0.528 81 G N 0.795 109.619 108.800 0.039 0.000 2.978 81 G HA2 0.404 4.364 3.960 -0.000 0.000 0.686 81 G HA3 0.404 4.364 3.960 -0.000 0.000 0.686 81 G C 0.296 175.213 174.900 0.029 0.000 1.288 81 G CA -0.270 44.846 45.100 0.027 0.000 1.026 81 G HN 2.134 nan 8.290 nan 0.000 0.587 82 G N -0.757 108.045 108.800 0.004 0.000 1.960 82 G HA2 0.518 4.478 3.960 -0.000 0.000 0.066 82 G HA3 0.518 4.478 3.960 -0.000 0.000 0.066 82 G C 0.381 175.262 174.900 -0.032 0.000 0.709 82 G CA 1.207 46.300 45.100 -0.012 0.000 1.109 82 G HN 2.465 nan 8.290 nan 0.000 0.343 83 V N 1.677 121.575 119.914 -0.026 0.000 4.923 83 V HA -0.242 3.878 4.120 -0.000 0.000 0.378 83 V C 1.798 177.839 176.094 -0.088 0.000 0.678 83 V CA 1.681 63.965 62.300 -0.028 0.000 1.503 83 V CB -2.400 29.421 31.823 -0.004 0.000 1.812 83 V HN 1.269 nan 8.190 nan 0.000 0.469 84 T N 2.772 117.230 114.554 -0.159 0.000 2.536 84 T HA -0.201 4.149 4.350 -0.000 0.000 0.263 84 T C 0.498 174.874 174.700 -0.540 0.000 1.115 84 T CA 2.643 64.488 62.100 -0.425 0.000 1.180 84 T CB -0.194 68.323 68.868 -0.584 0.000 0.864 84 T HN 0.553 nan 8.240 nan 0.000 0.419 85 F N 1.552 121.504 119.950 0.005 0.000 2.387 85 F HA 0.608 5.135 4.527 0.000 0.000 0.332 85 F C 0.543 176.345 175.800 0.002 0.000 1.174 85 F CA -1.492 56.509 58.000 0.002 0.000 1.257 85 F CB -0.296 38.706 39.000 0.002 0.000 1.569 85 F HN 0.110 nan 8.300 nan 0.000 0.554 86 A N 2.030 124.907 122.820 0.095 0.000 2.509 86 A HA 0.363 4.683 4.320 -0.000 0.000 0.282 86 A C 1.016 178.647 177.584 0.078 0.000 1.159 86 A CA 0.168 52.244 52.037 0.066 0.000 0.863 86 A CB -0.931 18.086 19.000 0.029 0.000 1.029 86 A HN 0.759 nan 8.150 nan 0.000 0.542 87 A N 4.442 127.309 122.820 0.080 0.000 2.561 87 A HA 0.426 4.746 4.320 -0.000 0.000 0.234 87 A C 0.746 178.355 177.584 0.041 0.000 1.055 87 A CA 0.324 52.398 52.037 0.061 0.000 0.756 87 A CB 0.125 19.159 19.000 0.056 0.000 0.986 87 A HN 0.825 nan 8.150 nan 0.000 0.505 88 R N 1.126 121.643 120.500 0.028 0.000 2.888 88 R HA 0.509 4.849 4.340 -0.000 0.000 0.266 88 R C -3.074 173.231 176.300 0.008 0.000 1.020 88 R CA -2.495 53.616 56.100 0.017 0.000 0.963 88 R CB -0.160 30.147 30.300 0.012 0.000 1.197 88 R HN 0.390 nan 8.270 nan 0.000 0.481 89 P HA -0.048 nan 4.420 nan 0.000 0.261 89 P C -0.403 176.886 177.300 -0.019 0.000 1.173 89 P CA 0.693 63.798 63.100 0.008 0.000 0.760 89 P CB 0.511 32.215 31.700 0.007 0.000 0.783 90 Q N 1.855 121.636 119.800 -0.031 0.000 3.106 90 Q HA 0.581 4.921 4.340 -0.000 0.000 0.247 90 Q C -0.762 175.171 176.000 -0.112 0.000 1.033 90 Q CA -0.628 55.095 55.803 -0.133 0.000 0.888 90 Q CB 1.014 29.554 28.738 -0.330 0.000 1.586 90 Q HN 0.274 nan 8.270 nan 0.000 0.482 91 D N -0.692 119.576 120.400 -0.221 0.000 2.634 91 D HA 0.189 4.829 4.640 -0.000 0.000 0.236 91 D C -1.141 175.088 176.300 -0.119 0.000 1.323 91 D CA -0.131 53.819 54.000 -0.084 0.000 0.884 91 D CB -0.056 40.711 40.800 -0.056 0.000 1.496 91 D HN 0.480 nan 8.370 nan 0.000 0.525 92 H N 0.174 119.226 119.070 -0.030 0.000 2.696 92 H HA 0.244 4.800 4.556 -0.000 0.000 0.288 92 H C 0.252 175.555 175.328 -0.041 0.000 1.096 92 H CA 0.142 56.171 56.048 -0.032 0.000 1.202 92 H CB -0.183 29.562 29.762 -0.028 0.000 1.279 92 H HN 0.047 nan 8.280 nan 0.000 0.630 93 S N 1.280 117.003 115.700 0.039 0.000 2.505 93 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 93 S C 0.567 175.158 174.600 -0.014 0.000 1.274 93 S CA -0.497 57.702 58.200 -0.002 0.000 1.053 93 S CB 0.764 63.949 63.200 -0.025 0.000 0.919 93 S HN 0.496 nan 8.310 nan 0.000 0.490 94 Q N 1.854 121.642 119.800 -0.019 0.000 2.298 94 Q HA 0.396 4.736 4.340 -0.000 0.000 0.181 94 Q C 1.183 177.164 176.000 -0.031 0.000 1.004 94 Q CA -0.831 54.960 55.803 -0.020 0.000 1.050 94 Q CB 0.698 29.428 28.738 -0.013 0.000 1.254 94 Q HN 0.532 nan 8.270 nan 0.000 0.531 95 K N -0.518 119.866 120.400 -0.026 0.000 2.274 95 K HA 0.126 4.446 4.320 -0.000 0.000 0.219 95 K C -0.433 176.148 176.600 -0.032 0.000 1.058 95 K CA 0.508 56.776 56.287 -0.031 0.000 0.920 95 K CB 0.592 33.079 32.500 -0.022 0.000 1.124 95 K HN 0.361 nan 8.250 nan 0.000 0.464 96 V N 3.951 123.857 119.914 -0.012 0.000 5.406 96 V HA -0.227 3.893 4.120 -0.000 0.000 0.323 96 V C -0.629 175.471 176.094 0.010 0.000 0.668 96 V CA 0.511 62.816 62.300 0.007 0.000 1.227 96 V CB -2.067 29.765 31.823 0.015 0.000 1.455 96 V HN 0.717 nan 8.190 nan 0.000 0.456 97 N N 3.853 122.562 118.700 0.016 0.000 2.226 97 N HA -0.107 4.633 4.740 -0.000 0.000 0.232 97 N C 1.225 176.767 175.510 0.053 0.000 1.255 97 N CA 0.686 53.748 53.050 0.020 0.000 0.855 97 N CB 0.740 39.238 38.487 0.018 0.000 1.095 97 N HN 0.794 nan 8.380 nan 0.000 0.444 98 K N 1.258 121.687 120.400 0.048 0.000 2.032 98 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 98 K C 1.367 178.039 176.600 0.120 0.000 1.054 98 K CA 1.931 58.270 56.287 0.088 0.000 0.941 98 K CB -0.073 32.460 32.500 0.055 0.000 0.720 98 K HN 0.565 nan 8.250 nan 0.000 0.449 99 K N -0.030 120.409 120.400 0.066 0.000 2.097 99 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 99 K C 2.141 178.768 176.600 0.044 0.000 1.050 99 K CA 1.485 57.797 56.287 0.042 0.000 0.938 99 K CB -0.119 32.392 32.500 0.019 0.000 0.718 99 K HN 0.284 nan 8.250 nan 0.000 0.442 100 M N -0.062 119.575 119.600 0.061 0.000 2.630 100 M HA -0.115 4.365 4.480 -0.000 0.000 0.254 100 M C 1.613 177.978 176.300 0.108 0.000 1.092 100 M CA 0.994 56.328 55.300 0.056 0.000 1.087 100 M CB -0.031 32.598 32.600 0.048 0.000 1.453 100 M HN 0.167 nan 8.290 nan 0.000 0.509 101 Y N 0.881 121.173 120.300 -0.014 0.000 2.266 101 Y HA 0.017 4.567 4.550 -0.000 0.000 0.294 101 Y C 2.262 178.148 175.900 -0.023 0.000 1.127 101 Y CA 1.134 59.228 58.100 -0.010 0.000 1.140 101 Y CB -0.093 38.367 38.460 0.001 0.000 1.071 101 Y HN -0.009 nan 8.280 nan 0.000 0.525 102 R N 0.373 120.783 120.500 -0.151 0.000 2.080 102 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 102 R C 2.552 178.727 176.300 -0.207 0.000 1.137 102 R CA 1.337 57.286 56.100 -0.251 0.000 0.943 102 R CB -1.893 28.338 30.300 -0.114 0.000 0.846 102 R HN 0.520 nan 8.270 nan 0.000 0.431 103 G N 0.954 109.686 108.800 -0.113 0.000 2.475 103 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 103 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 103 G C 1.616 176.452 174.900 -0.106 0.000 1.125 103 G CA 1.239 46.283 45.100 -0.093 0.000 0.755 103 G HN 0.476 nan 8.290 nan 0.000 0.565 104 A N 0.643 123.393 122.820 -0.117 0.000 1.832 104 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 104 A C 1.928 179.427 177.584 -0.140 0.000 1.204 104 A CA 0.660 52.636 52.037 -0.101 0.000 0.606 104 A CB -0.458 18.515 19.000 -0.045 0.000 0.849 104 A HN 0.294 nan 8.150 nan 0.000 0.445 105 L N -0.492 120.571 121.223 -0.267 0.000 2.933 105 L HA 0.016 4.356 4.340 -0.000 0.000 0.258 105 L C 1.253 177.985 176.870 -0.230 0.000 1.253 105 L CA 0.452 55.134 54.840 -0.263 0.000 1.096 105 L CB -0.347 41.468 42.059 -0.406 0.000 1.432 105 L HN 0.458 nan 8.230 nan 0.000 0.418 106 K N -1.984 118.314 120.400 -0.170 0.000 2.826 106 K HA 0.017 4.337 4.320 -0.000 0.000 0.195 106 K C 1.924 178.480 176.600 -0.072 0.000 1.516 106 K CA 0.544 56.725 56.287 -0.178 0.000 1.213 106 K CB 0.229 32.621 32.500 -0.180 0.000 1.762 106 K HN 0.065 nan 8.250 nan 0.000 0.583 107 S N 1.366 117.057 115.700 -0.014 0.000 2.428 107 S HA 0.011 4.481 4.470 -0.000 0.000 0.230 107 S C 1.750 176.520 174.600 0.284 0.000 1.014 107 S CA 0.660 58.926 58.200 0.111 0.000 0.957 107 S CB 0.107 63.324 63.200 0.028 0.000 0.784 107 S HN 0.314 nan 8.310 nan 0.000 0.499 108 I N 0.059 120.734 120.570 0.175 0.000 3.728 108 I HA 0.196 4.366 4.170 -0.000 0.000 0.307 108 I C 1.553 177.718 176.117 0.080 0.000 1.276 108 I CA 0.214 61.649 61.300 0.225 0.000 1.285 108 I CB 0.169 38.251 38.000 0.136 0.000 1.038 108 I HN 0.337 nan 8.210 nan 0.000 0.445 109 L N -0.850 120.386 121.223 0.022 0.000 2.265 109 L HA 0.094 4.434 4.340 -0.000 0.000 0.195 109 L C 2.406 179.305 176.870 0.049 0.000 1.083 109 L CA 1.640 56.479 54.840 -0.001 0.000 0.798 109 L CB -0.490 41.508 42.059 -0.101 0.000 0.989 109 L HN 0.101 nan 8.230 nan 0.000 0.472 110 S N -0.547 115.169 115.700 0.027 0.000 2.387 110 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 110 S C 2.012 176.646 174.600 0.056 0.000 1.035 110 S CA 1.455 59.703 58.200 0.080 0.000 1.014 110 S CB -0.431 62.796 63.200 0.045 0.000 0.836 110 S HN 0.499 nan 8.310 nan 0.000 0.466 111 E N 1.336 121.550 120.200 0.023 0.000 2.070 111 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 111 E C 2.053 178.608 176.600 -0.075 0.000 1.004 111 E CA 1.438 57.787 56.400 -0.085 0.000 0.805 111 E CB -0.624 28.919 29.700 -0.261 0.000 0.744 111 E HN 0.613 nan 8.360 nan 0.000 0.451 112 L N 0.130 121.333 121.223 -0.033 0.000 2.042 112 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 112 L C 2.334 179.205 176.870 0.001 0.000 1.076 112 L CA 0.999 55.827 54.840 -0.019 0.000 0.749 112 L CB -0.644 41.418 42.059 0.005 0.000 0.893 112 L HN -0.013 nan 8.230 nan 0.000 0.432 113 V N -0.305 119.634 119.914 0.043 0.000 3.488 113 V HA -0.130 3.990 4.120 -0.000 0.000 0.273 113 V C 1.641 177.745 176.094 0.017 0.000 1.209 113 V CA 1.126 63.453 62.300 0.045 0.000 1.179 113 V CB -1.119 30.778 31.823 0.123 0.000 0.842 113 V HN 0.464 nan 8.190 nan 0.000 0.515 114 R N -0.588 119.909 120.500 -0.005 0.000 2.572 114 R HA 0.310 4.650 4.340 -0.000 0.000 0.370 114 R C 0.679 176.956 176.300 -0.038 0.000 1.005 114 R CA -0.031 56.058 56.100 -0.019 0.000 1.146 114 R CB 0.593 30.878 30.300 -0.024 0.000 1.390 114 R HN 0.422 nan 8.270 nan 0.000 0.553 115 Q N 0.804 120.580 119.800 -0.039 0.000 2.038 115 Q HA 0.018 4.358 4.340 -0.000 0.000 0.240 115 Q C -0.932 175.051 176.000 -0.028 0.000 0.831 115 Q CA 0.076 55.854 55.803 -0.043 0.000 1.068 115 Q CB 0.910 29.608 28.738 -0.066 0.000 1.241 115 Q HN 0.344 nan 8.270 nan 0.000 0.435 116 D N -0.901 119.487 120.400 -0.020 0.000 2.997 116 D HA -0.285 4.355 4.640 -0.000 0.000 0.226 116 D C 0.371 176.665 176.300 -0.011 0.000 1.189 116 D CA 1.458 55.449 54.000 -0.015 0.000 0.834 116 D CB -0.770 40.023 40.800 -0.012 0.000 1.105 116 D HN 0.351 nan 8.370 nan 0.000 0.415 117 R N -0.597 119.895 120.500 -0.014 0.000 2.310 117 R HA 0.307 4.647 4.340 -0.000 0.000 0.202 117 R C 0.496 176.790 176.300 -0.010 0.000 0.933 117 R CA 0.074 56.169 56.100 -0.008 0.000 1.054 117 R CB 0.454 30.747 30.300 -0.011 0.000 0.985 117 R HN 0.392 nan 8.270 nan 0.000 0.489 118 L N 1.918 123.134 121.223 -0.012 0.000 2.343 118 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 118 L C -1.356 175.498 176.870 -0.027 0.000 0.996 118 L CA -0.694 54.135 54.840 -0.018 0.000 0.831 118 L CB 1.444 43.503 42.059 -0.001 0.000 1.232 118 L HN -0.025 nan 8.230 nan 0.000 0.413 119 I N 6.340 126.893 120.570 -0.028 0.000 2.466 119 I HA 0.233 4.403 4.170 -0.000 0.000 0.279 119 I C 0.005 176.109 176.117 -0.021 0.000 1.033 119 I CA -0.525 60.763 61.300 -0.021 0.000 1.123 119 I CB 1.508 39.508 38.000 0.000 0.000 1.237 119 I HN 0.200 nan 8.210 nan 0.000 0.460 120 V N 8.183 128.074 119.914 -0.038 0.000 2.686 120 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 120 V C -0.185 175.907 176.094 -0.003 0.000 1.057 120 V CA -0.083 62.196 62.300 -0.034 0.000 1.012 120 V CB 1.928 33.707 31.823 -0.075 0.000 1.006 120 V HN 0.554 nan 8.190 nan 0.000 0.477 121 V N 3.044 122.973 119.914 0.025 0.000 2.971 121 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 121 V C -0.864 175.255 176.094 0.042 0.000 1.130 121 V CA -0.992 61.334 62.300 0.044 0.000 0.964 121 V CB 1.927 33.808 31.823 0.097 0.000 1.029 121 V HN 0.935 nan 8.190 nan 0.000 0.427 122 E N 2.746 122.960 120.200 0.024 0.000 1.881 122 E HA 0.461 4.811 4.350 -0.000 0.000 0.264 122 E C -0.283 176.335 176.600 0.031 0.000 1.243 122 E CA 0.007 56.417 56.400 0.018 0.000 0.965 122 E CB -0.250 29.452 29.700 0.003 0.000 1.055 122 E HN 0.767 nan 8.360 nan 0.000 0.412 123 K N 1.214 121.647 120.400 0.055 0.000 6.750 123 K HA -0.147 4.173 4.320 -0.000 0.000 0.600 123 K C -1.434 175.246 176.600 0.134 0.000 2.563 123 K CA 0.083 56.415 56.287 0.076 0.000 2.004 123 K CB -0.190 32.331 32.500 0.035 0.000 2.501 123 K HN 0.524 nan 8.250 nan 0.000 0.183 124 F N 2.319 122.264 119.950 -0.008 0.000 2.588 124 F HA 0.621 5.148 4.527 -0.000 0.000 0.318 124 F C -0.675 175.126 175.800 0.002 0.000 1.155 124 F CA 0.165 58.162 58.000 -0.004 0.000 0.967 124 F CB 2.080 41.075 39.000 -0.008 0.000 1.236 124 F HN 0.420 nan 8.300 nan 0.000 0.455 125 S N 3.646 119.364 115.700 0.030 0.000 2.661 125 S HA 0.815 5.285 4.470 -0.000 0.000 0.268 125 S C -2.388 172.203 174.600 -0.016 0.000 1.162 125 S CA -0.496 57.772 58.200 0.113 0.000 0.817 125 S CB 1.354 64.591 63.200 0.061 0.000 1.141 125 S HN 0.914 nan 8.310 nan 0.000 0.477 126 V N 2.186 122.130 119.914 0.049 0.000 2.876 126 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 126 V C 0.620 176.724 176.094 0.017 0.000 1.085 126 V CA -0.450 61.864 62.300 0.023 0.000 0.945 126 V CB 1.864 33.731 31.823 0.074 0.000 1.017 126 V HN 1.034 nan 8.190 nan 0.000 0.428 127 E N 3.373 123.573 120.200 0.000 0.000 1.992 127 E HA 0.002 4.352 4.350 -0.000 0.000 0.202 127 E C 0.565 177.173 176.600 0.014 0.000 1.007 127 E CA 1.654 58.055 56.400 0.002 0.000 0.857 127 E CB -0.202 29.495 29.700 -0.005 0.000 0.796 127 E HN 0.847 nan 8.360 nan 0.000 0.486 128 A N 0.683 123.512 122.820 0.015 0.000 2.386 128 A HA 0.496 4.816 4.320 -0.000 0.000 0.308 128 A C -2.491 175.106 177.584 0.023 0.000 1.128 128 A CA -1.626 50.422 52.037 0.018 0.000 0.789 128 A CB 0.965 19.972 19.000 0.012 0.000 1.325 128 A HN -0.096 nan 8.150 nan 0.000 0.437 129 P HA 0.099 nan 4.420 nan 0.000 0.248 129 P C -1.025 176.282 177.300 0.013 0.000 1.550 129 P CA 0.824 63.935 63.100 0.018 0.000 1.252 129 P CB -0.196 31.509 31.700 0.008 0.000 1.869 130 K N 1.203 121.615 120.400 0.020 0.000 2.687 130 K HA 0.140 4.460 4.320 -0.000 0.000 0.249 130 K C 1.188 177.804 176.600 0.027 0.000 0.994 130 K CA -0.195 56.103 56.287 0.018 0.000 0.913 130 K CB 1.306 33.815 32.500 0.015 0.000 1.202 130 K HN 0.168 nan 8.250 nan 0.000 0.460 131 T N -1.003 113.567 114.554 0.026 0.000 2.822 131 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 131 T C 1.620 176.343 174.700 0.039 0.000 1.064 131 T CA 1.385 63.508 62.100 0.038 0.000 1.131 131 T CB 0.158 69.046 68.868 0.033 0.000 0.858 131 T HN 0.559 nan 8.240 nan 0.000 0.483 132 K N 0.697 121.114 120.400 0.028 0.000 2.097 132 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 132 K C 2.328 178.943 176.600 0.025 0.000 1.050 132 K CA 0.930 57.232 56.287 0.025 0.000 0.938 132 K CB -0.328 32.182 32.500 0.017 0.000 0.718 132 K HN 0.412 nan 8.250 nan 0.000 0.442 133 L N 0.770 122.008 121.223 0.024 0.000 1.976 133 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 133 L C 2.551 179.437 176.870 0.027 0.000 1.071 133 L CA 0.895 55.746 54.840 0.018 0.000 0.746 133 L CB -0.715 41.354 42.059 0.016 0.000 0.890 133 L HN 0.282 nan 8.230 nan 0.000 0.432 134 L N 0.606 121.860 121.223 0.051 0.000 2.081 134 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 134 L C 2.587 179.505 176.870 0.080 0.000 1.080 134 L CA 2.001 56.892 54.840 0.086 0.000 0.754 134 L CB -0.770 41.363 42.059 0.123 0.000 0.893 134 L HN 0.177 nan 8.230 nan 0.000 0.433 135 A N -1.104 121.753 122.820 0.062 0.000 1.978 135 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 135 A C 2.245 179.854 177.584 0.043 0.000 1.170 135 A CA 1.823 53.892 52.037 0.055 0.000 0.636 135 A CB -0.629 18.397 19.000 0.043 0.000 0.810 135 A HN 0.607 nan 8.150 nan 0.000 0.448 136 Q N 0.016 119.833 119.800 0.029 0.000 1.994 136 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 136 Q C 2.057 178.062 176.000 0.009 0.000 0.976 136 Q CA 2.243 58.054 55.803 0.014 0.000 0.828 136 Q CB -0.378 28.361 28.738 0.002 0.000 0.894 136 Q HN 0.470 nan 8.270 nan 0.000 0.432 137 K N 0.061 120.458 120.400 -0.004 0.000 2.052 137 K HA -0.181 4.139 4.320 -0.000 0.000 0.215 137 K C 1.983 178.595 176.600 0.021 0.000 1.053 137 K CA 1.965 58.232 56.287 -0.034 0.000 0.934 137 K CB -0.795 31.647 32.500 -0.097 0.000 0.717 137 K HN 0.322 nan 8.250 nan 0.000 0.450 138 L N 0.696 121.964 121.223 0.075 0.000 1.971 138 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 138 L C 2.673 179.579 176.870 0.059 0.000 1.072 138 L CA 2.172 57.071 54.840 0.097 0.000 0.758 138 L CB -0.789 41.333 42.059 0.105 0.000 0.889 138 L HN 0.347 nan 8.230 nan 0.000 0.433 139 K N 0.386 120.812 120.400 0.044 0.000 2.015 139 K HA -0.284 4.036 4.320 -0.000 0.000 0.216 139 K C 1.724 178.337 176.600 0.022 0.000 1.052 139 K CA 2.518 58.823 56.287 0.030 0.000 0.937 139 K CB -0.282 32.232 32.500 0.023 0.000 0.719 139 K HN 0.251 nan 8.250 nan 0.000 0.446 140 D N 0.552 120.960 120.400 0.013 0.000 2.104 140 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 140 D C 1.888 178.193 176.300 0.009 0.000 0.994 140 D CA 1.687 55.689 54.000 0.004 0.000 0.830 140 D CB -0.230 40.563 40.800 -0.011 0.000 0.959 140 D HN 0.400 nan 8.370 nan 0.000 0.452 141 M N -0.013 119.597 119.600 0.018 0.000 2.686 141 M HA 0.171 4.651 4.480 -0.000 0.000 0.246 141 M C 0.425 176.748 176.300 0.038 0.000 1.096 141 M CA 0.295 55.613 55.300 0.031 0.000 1.076 141 M CB -0.024 32.611 32.600 0.057 0.000 1.504 141 M HN -0.032 nan 8.290 nan 0.000 0.524 142 A N 1.750 124.590 122.820 0.033 0.000 2.251 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.283 142 A C -0.480 177.128 177.584 0.041 0.000 1.415 142 A CA 0.616 52.672 52.037 0.032 0.000 0.742 142 A CB -2.037 16.977 19.000 0.022 0.000 1.151 142 A HN 0.574 nan 8.150 nan 0.000 0.354 143 L N 0.180 121.435 121.223 0.053 0.000 2.445 143 L HA 0.765 5.105 4.340 -0.000 0.000 0.262 143 L C -0.041 176.868 176.870 0.065 0.000 0.974 143 L CA -0.564 54.312 54.840 0.061 0.000 0.822 143 L CB 2.346 44.453 42.059 0.080 0.000 1.339 143 L HN 0.757 nan 8.230 nan 0.000 0.409 144 E N 0.922 121.158 120.200 0.061 0.000 2.331 144 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 144 E C -1.323 175.321 176.600 0.073 0.000 0.895 144 E CA -0.856 55.580 56.400 0.060 0.000 0.753 144 E CB 2.263 31.986 29.700 0.039 0.000 1.216 144 E HN 0.477 nan 8.360 nan 0.000 0.434 145 D N 0.715 121.167 120.400 0.087 0.000 2.760 145 D HA -0.118 4.522 4.640 -0.000 0.000 0.244 145 D C -1.047 175.483 176.300 0.382 0.000 1.123 145 D CA 0.583 54.670 54.000 0.144 0.000 0.719 145 D CB -0.740 40.053 40.800 -0.013 0.000 1.045 145 D HN 0.346 nan 8.370 nan 0.000 0.426 146 V N 1.126 121.221 119.914 0.302 0.000 2.850 146 V HA 0.331 4.451 4.120 -0.000 0.000 0.315 146 V C 1.411 177.406 176.094 -0.165 0.000 1.064 146 V CA -1.015 61.342 62.300 0.096 0.000 0.979 146 V CB 2.098 33.932 31.823 0.017 0.000 1.039 146 V HN 0.173 nan 8.190 nan 0.000 0.452 147 L N 2.669 123.665 121.223 -0.378 0.000 2.477 147 L HA 0.228 4.568 4.340 -0.000 0.000 0.220 147 L C 1.414 178.058 176.870 -0.376 0.000 1.106 147 L CA 0.818 55.304 54.840 -0.590 0.000 0.851 147 L CB -0.160 41.580 42.059 -0.532 0.000 0.994 147 L HN 0.735 nan 8.230 nan 0.000 0.462 148 I N 0.919 121.289 120.570 -0.335 0.000 5.273 148 I HA -0.302 3.868 4.170 -0.000 0.000 0.127 148 I C 0.959 176.853 176.117 -0.371 0.000 1.438 148 I CA 0.688 61.717 61.300 -0.450 0.000 2.623 148 I CB -2.363 35.351 38.000 -0.478 0.000 2.553 148 I HN 0.290 nan 8.210 nan 0.000 0.319 149 I N 1.465 121.867 120.570 -0.281 0.000 2.818 149 I HA -0.048 4.122 4.170 -0.000 0.000 0.285 149 I C 1.301 177.312 176.117 -0.177 0.000 1.160 149 I CA 0.665 61.841 61.300 -0.208 0.000 1.370 149 I CB 0.581 38.481 38.000 -0.166 0.000 1.440 149 I HN 0.352 nan 8.210 nan 0.000 0.555 150 T N 4.196 118.654 114.554 -0.160 0.000 3.051 150 T HA 0.375 4.725 4.350 -0.000 0.000 0.356 150 T C 1.032 175.693 174.700 -0.065 0.000 1.204 150 T CA 0.288 62.326 62.100 -0.103 0.000 0.990 150 T CB 0.969 69.795 68.868 -0.070 0.000 1.628 150 T HN 0.764 nan 8.240 nan 0.000 0.550 151 G N -0.983 107.796 108.800 -0.035 0.000 3.104 151 G HA2 0.272 4.232 3.960 -0.000 0.000 0.237 151 G HA3 0.272 4.232 3.960 -0.000 0.000 0.237 151 G C 0.876 175.763 174.900 -0.021 0.000 1.035 151 G CA 0.126 45.212 45.100 -0.024 0.000 0.844 151 G HN 0.566 nan 8.290 nan 0.000 0.531 152 E N -0.836 119.351 120.200 -0.022 0.000 2.646 152 E HA 0.263 4.613 4.350 -0.000 0.000 0.207 152 E C 0.388 176.970 176.600 -0.030 0.000 0.922 152 E CA -0.407 55.981 56.400 -0.019 0.000 1.482 152 E CB 0.553 30.252 29.700 -0.003 0.000 1.509 152 E HN 0.300 nan 8.360 nan 0.000 0.831 153 L N 1.203 122.404 121.223 -0.036 0.000 0.585 153 L HA -0.209 4.131 4.340 -0.000 0.000 0.356 153 L C -2.017 174.851 176.870 -0.003 0.000 0.973 153 L CA 1.226 56.035 54.840 -0.052 0.000 1.223 153 L CB -0.037 41.950 42.059 -0.120 0.000 0.012 153 L HN 0.321 nan 8.230 nan 0.000 0.091 154 D N -0.034 120.383 120.400 0.029 0.000 2.711 154 D HA 0.206 4.846 4.640 -0.000 0.000 0.204 154 D C -0.290 176.120 176.300 0.183 0.000 1.257 154 D CA -0.363 53.688 54.000 0.085 0.000 0.808 154 D CB 0.898 41.745 40.800 0.079 0.000 1.780 154 D HN 0.552 nan 8.370 nan 0.000 0.537 155 E N 0.883 121.208 120.200 0.210 0.000 2.501 155 E HA -0.166 4.184 4.350 -0.000 0.000 0.203 155 E C 0.593 177.293 176.600 0.167 0.000 1.072 155 E CA 0.541 57.110 56.400 0.281 0.000 0.885 155 E CB 0.094 29.907 29.700 0.187 0.000 0.813 155 E HN 0.452 nan 8.360 nan 0.000 0.556 156 N N 0.609 119.394 118.700 0.142 0.000 2.178 156 N HA -0.107 4.633 4.740 -0.000 0.000 0.189 156 N C 1.631 177.212 175.510 0.118 0.000 1.048 156 N CA 0.494 53.603 53.050 0.099 0.000 0.855 156 N CB -0.237 38.299 38.487 0.081 0.000 1.028 156 N HN 0.098 nan 8.380 nan 0.000 0.441 157 L N 0.267 121.579 121.223 0.150 0.000 2.201 157 L HA 0.089 4.429 4.340 -0.000 0.000 0.212 157 L C 1.870 178.869 176.870 0.216 0.000 1.105 157 L CA 1.384 56.327 54.840 0.172 0.000 0.775 157 L CB -0.966 41.208 42.059 0.192 0.000 0.913 157 L HN 0.358 nan 8.230 nan 0.000 0.440 158 F N -1.097 118.876 119.950 0.039 0.000 2.113 158 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 158 F C 2.013 177.833 175.800 0.034 0.000 1.103 158 F CA 0.791 58.808 58.000 0.029 0.000 1.248 158 F CB 0.103 39.116 39.000 0.022 0.000 0.999 158 F HN 0.137 nan 8.300 nan 0.000 0.475 159 L N 0.870 122.056 121.223 -0.062 0.000 2.265 159 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 159 L C 1.437 178.262 176.870 -0.076 0.000 1.117 159 L CA 1.108 55.839 54.840 -0.182 0.000 0.782 159 L CB -1.512 40.495 42.059 -0.087 0.000 0.914 159 L HN 0.171 nan 8.230 nan 0.000 0.441 160 A N -2.303 120.530 122.820 0.020 0.000 2.257 160 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 160 A C 1.448 179.075 177.584 0.071 0.000 1.095 160 A CA 0.150 52.218 52.037 0.052 0.000 0.836 160 A CB 0.299 19.353 19.000 0.090 0.000 1.111 160 A HN 0.684 nan 8.150 nan 0.000 0.497 161 A N -0.951 121.917 122.820 0.079 0.000 3.420 161 A HA -0.234 4.086 4.320 -0.000 0.000 0.269 161 A C 1.871 179.506 177.584 0.085 0.000 1.122 161 A CA 1.937 54.032 52.037 0.096 0.000 1.023 161 A CB -1.845 17.227 19.000 0.121 0.000 1.099 161 A HN 0.842 nan 8.150 nan 0.000 0.860 162 R N -0.428 120.094 120.500 0.037 0.000 2.089 162 R HA -0.076 4.264 4.340 -0.000 0.000 0.222 162 R C 1.732 178.054 176.300 0.037 0.000 1.151 162 R CA 1.614 57.719 56.100 0.009 0.000 0.908 162 R CB -0.614 29.642 30.300 -0.073 0.000 0.813 162 R HN 0.806 nan 8.270 nan 0.000 0.440 163 N N 0.607 119.320 118.700 0.023 0.000 2.585 163 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 163 N C -0.058 175.488 175.510 0.061 0.000 1.102 163 N CA -0.056 53.013 53.050 0.032 0.000 0.920 163 N CB 0.008 38.505 38.487 0.017 0.000 0.963 163 N HN 0.094 nan 8.380 nan 0.000 0.447 164 L N 0.992 122.261 121.223 0.077 0.000 2.315 164 L HA 0.029 4.369 4.340 -0.000 0.000 0.283 164 L C 1.409 178.368 176.870 0.148 0.000 1.089 164 L CA -0.381 54.521 54.840 0.102 0.000 0.833 164 L CB 0.834 42.948 42.059 0.093 0.000 1.170 164 L HN 0.160 nan 8.230 nan 0.000 0.442 165 H N 4.816 123.906 119.070 0.034 0.000 2.568 165 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 165 H C 0.446 175.789 175.328 0.025 0.000 1.033 165 H CA 1.414 57.474 56.048 0.020 0.000 1.148 165 H CB 0.389 30.148 29.762 -0.004 0.000 1.446 165 H HN 0.243 nan 8.280 nan 0.000 0.638 166 K N 1.250 121.508 120.400 -0.237 0.000 2.086 166 K HA 0.218 4.538 4.320 -0.000 0.000 0.215 166 K C -0.685 175.937 176.600 0.036 0.000 1.207 166 K CA 0.223 56.338 56.287 -0.286 0.000 1.206 166 K CB -1.117 31.263 32.500 -0.199 0.000 1.253 166 K HN 0.243 nan 8.250 nan 0.000 0.234 167 V N 0.749 120.792 119.914 0.214 0.000 2.726 167 V HA 0.180 4.300 4.120 -0.000 0.000 0.255 167 V C -2.372 173.877 176.094 0.259 0.000 1.813 167 V CA -0.954 61.540 62.300 0.324 0.000 0.856 167 V CB 2.144 34.063 31.823 0.160 0.000 1.370 167 V HN 0.678 nan 8.190 nan 0.000 0.447 168 D N 3.494 123.975 120.400 0.136 0.000 2.878 168 D HA 0.522 5.162 4.640 -0.000 0.000 0.211 168 D C -0.821 175.442 176.300 -0.061 0.000 1.271 168 D CA 0.383 54.431 54.000 0.080 0.000 0.845 168 D CB 2.321 43.203 40.800 0.138 0.000 1.679 168 D HN 1.389 nan 8.370 nan 0.000 0.536 169 V N 1.833 121.742 119.914 -0.009 0.000 2.607 169 V HA 0.817 4.937 4.120 -0.000 0.000 0.289 169 V C 0.033 176.041 176.094 -0.145 0.000 1.053 169 V CA -0.374 61.867 62.300 -0.097 0.000 0.996 169 V CB 1.304 33.103 31.823 -0.039 0.000 0.995 169 V HN 0.520 nan 8.190 nan 0.000 0.476 170 R N 1.955 122.349 120.500 -0.176 0.000 2.855 170 R HA 0.543 4.883 4.340 -0.000 0.000 0.266 170 R C -1.318 174.891 176.300 -0.151 0.000 1.034 170 R CA -0.769 55.228 56.100 -0.172 0.000 0.944 170 R CB 2.093 32.303 30.300 -0.150 0.000 1.219 170 R HN 0.950 nan 8.270 nan 0.000 0.474 171 D N -0.510 119.811 120.400 -0.130 0.000 2.440 171 D HA 0.406 5.046 4.640 -0.000 0.000 0.258 171 D C 0.977 177.236 176.300 -0.068 0.000 1.092 171 D CA -0.120 53.822 54.000 -0.097 0.000 1.016 171 D CB 1.549 42.294 40.800 -0.093 0.000 1.141 171 D HN 0.481 nan 8.370 nan 0.000 0.552 172 A N 0.143 122.934 122.820 -0.047 0.000 1.903 172 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 172 A C 2.052 179.623 177.584 -0.022 0.000 1.191 172 A CA 3.011 55.031 52.037 -0.029 0.000 0.638 172 A CB -1.568 17.423 19.000 -0.016 0.000 0.823 172 A HN 0.738 nan 8.150 nan 0.000 0.451 173 T N -3.204 111.340 114.554 -0.017 0.000 2.985 173 T HA 0.129 4.479 4.350 -0.000 0.000 0.266 173 T C 1.817 176.518 174.700 0.002 0.000 1.076 173 T CA 1.312 63.413 62.100 0.002 0.000 1.135 173 T CB -0.731 68.139 68.868 0.004 0.000 0.890 173 T HN 0.496 nan 8.240 nan 0.000 0.480 174 G N 1.467 110.250 108.800 -0.028 0.000 2.527 174 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.219 174 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.219 174 G C 0.634 175.517 174.900 -0.028 0.000 1.117 174 G CA 0.020 45.099 45.100 -0.036 0.000 0.759 174 G HN 0.753 nan 8.290 nan 0.000 0.556 175 I N 0.640 121.193 120.570 -0.027 0.000 2.996 175 I HA -0.054 4.116 4.170 -0.000 0.000 0.311 175 I C -0.698 175.406 176.117 -0.022 0.000 1.219 175 I CA 0.471 61.748 61.300 -0.039 0.000 1.452 175 I CB 0.548 38.527 38.000 -0.035 0.000 1.319 175 I HN -0.006 nan 8.210 nan 0.000 0.564 176 D N 8.365 128.718 120.400 -0.079 0.000 2.757 176 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 176 D C -2.362 173.811 176.300 -0.211 0.000 1.168 176 D CA -1.909 52.001 54.000 -0.151 0.000 0.870 176 D CB 2.550 43.251 40.800 -0.164 0.000 1.411 176 D HN 0.173 nan 8.370 nan 0.000 0.525 177 P HA -0.137 nan 4.420 nan 0.000 0.212 177 P C 1.578 178.759 177.300 -0.199 0.000 1.180 177 P CA 0.559 63.542 63.100 -0.195 0.000 0.906 177 P CB 0.320 31.952 31.700 -0.113 0.000 0.782 178 V N -0.585 119.123 119.914 -0.344 0.000 2.688 178 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 178 V C 1.964 178.020 176.094 -0.064 0.000 1.084 178 V CA 2.366 64.568 62.300 -0.163 0.000 1.103 178 V CB -1.098 30.641 31.823 -0.140 0.000 0.688 178 V HN 0.084 nan 8.190 nan 0.000 0.480 179 S N -0.315 115.323 115.700 -0.103 0.000 2.388 179 S HA 0.102 4.572 4.470 -0.000 0.000 0.223 179 S C 1.732 176.331 174.600 -0.002 0.000 1.034 179 S CA 0.983 59.188 58.200 0.009 0.000 0.963 179 S CB -0.146 63.019 63.200 -0.060 0.000 0.827 179 S HN 0.546 nan 8.310 nan 0.000 0.481 180 L N 1.148 122.336 121.223 -0.058 0.000 2.187 180 L HA -0.072 4.268 4.340 -0.000 0.000 0.213 180 L C 2.205 179.081 176.870 0.011 0.000 1.100 180 L CA 1.289 56.103 54.840 -0.043 0.000 0.765 180 L CB -0.459 41.571 42.059 -0.048 0.000 0.904 180 L HN 0.358 nan 8.230 nan 0.000 0.437 181 I N -0.779 119.812 120.570 0.036 0.000 3.228 181 I HA 0.069 4.239 4.170 -0.000 0.000 0.279 181 I C 1.504 177.674 176.117 0.087 0.000 1.221 181 I CA -0.026 61.312 61.300 0.062 0.000 1.458 181 I CB 0.211 38.262 38.000 0.084 0.000 1.105 181 I HN 0.097 nan 8.210 nan 0.000 0.445 182 A N 0.357 123.258 122.820 0.135 0.000 2.296 182 A HA 0.489 4.809 4.320 -0.000 0.000 0.264 182 A C -0.155 177.661 177.584 0.387 0.000 1.097 182 A CA -0.226 51.938 52.037 0.212 0.000 0.811 182 A CB -0.030 19.137 19.000 0.279 0.000 1.072 182 A HN 0.370 nan 8.150 nan 0.000 0.495 183 F N -1.822 118.105 119.950 -0.038 0.000 2.183 183 F HA -0.202 4.325 4.527 -0.000 0.000 0.318 183 F C 0.847 176.626 175.800 -0.036 0.000 0.517 183 F CA 1.188 59.161 58.000 -0.045 0.000 0.912 183 F CB -0.685 38.285 39.000 -0.050 0.000 4.135 183 F HN 0.711 nan 8.300 nan 0.000 0.137 184 D N 0.002 120.507 120.400 0.176 0.000 2.369 184 D HA 0.134 4.774 4.640 -0.000 0.000 0.231 184 D C 0.291 176.635 176.300 0.073 0.000 0.967 184 D CA 1.138 55.188 54.000 0.084 0.000 0.905 184 D CB 0.212 41.042 40.800 0.051 0.000 1.044 184 D HN 0.315 nan 8.370 nan 0.000 0.487 185 K N -0.025 120.426 120.400 0.086 0.000 2.480 185 K HA 0.592 4.912 4.320 -0.000 0.000 0.258 185 K C -1.436 175.159 176.600 -0.008 0.000 0.990 185 K CA -0.774 55.533 56.287 0.033 0.000 0.857 185 K CB 3.654 36.169 32.500 0.026 0.000 1.384 185 K HN -0.187 nan 8.250 nan 0.000 0.446 186 V N 1.891 121.777 119.914 -0.046 0.000 2.876 186 V HA 0.299 4.419 4.120 -0.000 0.000 0.312 186 V C 0.081 176.118 176.094 -0.096 0.000 1.085 186 V CA -0.495 61.740 62.300 -0.108 0.000 0.945 186 V CB 1.981 33.736 31.823 -0.113 0.000 1.017 186 V HN 0.633 nan 8.190 nan 0.000 0.428 187 V N 4.870 124.696 119.914 -0.147 0.000 2.403 187 V HA 0.240 4.360 4.120 -0.000 0.000 0.228 187 V C 1.206 177.238 176.094 -0.102 0.000 1.082 187 V CA 1.031 63.250 62.300 -0.134 0.000 1.073 187 V CB -0.397 31.262 31.823 -0.272 0.000 0.696 187 V HN 1.113 nan 8.190 nan 0.000 0.485 188 M N 1.774 121.298 119.600 -0.126 0.000 3.958 188 M HA -0.141 4.339 4.480 -0.000 0.000 0.158 188 M C 0.269 176.536 176.300 -0.055 0.000 1.517 188 M CA 0.341 55.593 55.300 -0.081 0.000 1.070 188 M CB -0.891 31.679 32.600 -0.050 0.000 1.339 188 M HN 0.760 nan 8.290 nan 0.000 0.286 189 T N 1.538 116.067 114.554 -0.042 0.000 2.791 189 T HA 0.495 4.845 4.350 -0.000 0.000 0.323 189 T C 1.396 176.086 174.700 -0.016 0.000 1.082 189 T CA -0.030 62.068 62.100 -0.004 0.000 1.084 189 T CB 1.230 70.112 68.868 0.024 0.000 0.992 189 T HN 1.066 nan 8.240 nan 0.000 0.547 190 A N 0.594 123.407 122.820 -0.011 0.000 2.032 190 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 190 A C 2.148 179.722 177.584 -0.016 0.000 1.165 190 A CA 1.993 54.016 52.037 -0.025 0.000 0.645 190 A CB -1.008 17.981 19.000 -0.018 0.000 0.807 190 A HN 1.035 nan 8.150 nan 0.000 0.453 191 D N -0.187 120.210 120.400 -0.005 0.000 2.110 191 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 191 D C 2.190 178.490 176.300 -0.000 0.000 0.975 191 D CA 1.299 55.299 54.000 -0.001 0.000 0.839 191 D CB -0.169 40.633 40.800 0.004 0.000 0.996 191 D HN 0.308 nan 8.370 nan 0.000 0.464 192 A N 0.885 123.701 122.820 -0.006 0.000 1.883 192 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 192 A C 2.618 180.214 177.584 0.020 0.000 1.186 192 A CA 1.879 53.914 52.037 -0.004 0.000 0.624 192 A CB -0.968 18.018 19.000 -0.023 0.000 0.822 192 A HN 0.240 nan 8.150 nan 0.000 0.444 193 V N 0.354 120.274 119.914 0.010 0.000 2.469 193 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 193 V C 2.467 178.598 176.094 0.063 0.000 1.064 193 V CA 2.401 64.717 62.300 0.027 0.000 1.066 193 V CB -0.766 31.000 31.823 -0.095 0.000 0.667 193 V HN 0.707 nan 8.190 nan 0.000 0.461 194 K N -0.279 120.138 120.400 0.029 0.000 2.167 194 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 194 K C 2.209 178.835 176.600 0.043 0.000 1.052 194 K CA 1.144 57.451 56.287 0.034 0.000 0.956 194 K CB 0.025 32.533 32.500 0.014 0.000 0.735 194 K HN 0.515 nan 8.250 nan 0.000 0.451 195 Q N -0.013 119.808 119.800 0.035 0.000 2.096 195 Q HA -0.051 4.289 4.340 -0.000 0.000 0.197 195 Q C 1.941 177.961 176.000 0.033 0.000 0.964 195 Q CA 1.143 56.961 55.803 0.026 0.000 0.838 195 Q CB 0.253 28.999 28.738 0.012 0.000 0.906 195 Q HN 0.081 nan 8.270 nan 0.000 0.444 196 V N 1.214 121.161 119.914 0.055 0.000 2.688 196 V HA -0.258 3.862 4.120 -0.000 0.000 0.256 196 V C 2.048 178.165 176.094 0.038 0.000 1.084 196 V CA 1.877 64.206 62.300 0.048 0.000 1.103 196 V CB -0.498 31.394 31.823 0.115 0.000 0.688 196 V HN 0.352 nan 8.190 nan 0.000 0.480 197 E N 0.887 121.142 120.200 0.091 0.000 2.077 197 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 197 E C 2.111 178.723 176.600 0.022 0.000 0.989 197 E CA 1.888 58.337 56.400 0.082 0.000 0.800 197 E CB -0.087 29.675 29.700 0.103 0.000 0.746 197 E HN 0.784 nan 8.360 nan 0.000 0.452 198 E N -0.175 120.036 120.200 0.018 0.000 2.021 198 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 198 E C 2.138 178.734 176.600 -0.007 0.000 0.980 198 E CA 1.016 57.420 56.400 0.006 0.000 0.803 198 E CB -0.370 29.337 29.700 0.010 0.000 0.766 198 E HN 0.190 nan 8.360 nan 0.000 0.449 199 M N 0.954 120.550 119.600 -0.007 0.000 2.152 199 M HA -0.168 4.312 4.480 -0.000 0.000 0.251 199 M C 0.113 176.390 176.300 -0.038 0.000 1.080 199 M CA 1.445 56.736 55.300 -0.015 0.000 1.079 199 M CB -0.054 32.533 32.600 -0.022 0.000 1.317 199 M HN -0.066 nan 8.290 nan 0.000 0.404 200 L N 0.156 121.339 121.223 -0.067 0.000 2.334 200 L HA 0.636 4.976 4.340 -0.000 0.000 0.275 200 L C 0.722 177.551 176.870 -0.069 0.000 1.036 200 L CA 0.157 54.938 54.840 -0.098 0.000 0.807 200 L CB -0.114 41.843 42.059 -0.170 0.000 1.231 200 L HN 0.556 nan 8.230 nan 0.000 0.438 201 A N 0.000 122.783 122.820 -0.061 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 201 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486