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 3d53_1_B DATA FIRST_RESID 2 DATA SEQUENCE FIKKIKAKAN NNEINVIIEI PMNSGPIKYE FDKESGALFV DRFMQTTMSY DATA SEQUENCE PCNYGFIPDT LSNDGDPVDV LVVAHHPVVP GSVIKCRAIG VLMMEDESGL DATA SEQUENCE DEKIIAVPTS KLDITFDHIK ELDDLCEMLK KRIVHFFEHY KDLEKGKWVK DATA SEQUENCE VTGWGDKVKA ETLIKEGIDR 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.740 175.800 -0.099 0.000 0.967 2 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 2 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 3 I N 2.261 122.190 120.570 -1.068 0.000 2.286 3 I HA -0.186 3.974 4.170 -0.016 0.000 0.248 3 I C 1.909 177.844 176.117 -0.304 0.000 1.115 3 I CA 1.797 62.639 61.300 -0.763 0.000 1.392 3 I CB -0.536 36.994 38.000 -0.784 0.000 1.065 3 I HN 0.193 nan 8.210 nan 0.000 0.418 4 K N 1.228 121.492 120.400 -0.227 0.000 2.504 4 K HA -0.086 4.224 4.320 -0.016 0.000 0.195 4 K C 1.271 177.827 176.600 -0.073 0.000 1.036 4 K CA 0.750 56.968 56.287 -0.115 0.000 0.984 4 K CB 0.048 32.496 32.500 -0.087 0.000 0.788 4 K HN 0.479 nan 8.250 nan 0.000 0.488 5 K N -0.069 120.290 120.400 -0.068 0.000 2.447 5 K HA 0.232 4.542 4.320 -0.016 0.000 0.205 5 K C -0.067 176.522 176.600 -0.019 0.000 1.059 5 K CA -0.187 56.083 56.287 -0.028 0.000 1.065 5 K CB 0.442 32.939 32.500 -0.005 0.000 0.885 5 K HN -0.059 nan 8.250 nan 0.000 0.545 6 I N 2.694 123.242 120.570 -0.037 0.000 2.365 6 I HA 0.159 4.320 4.170 -0.016 0.000 0.291 6 I C 0.126 176.219 176.117 -0.041 0.000 1.004 6 I CA -0.912 60.368 61.300 -0.032 0.000 1.311 6 I CB 0.883 38.858 38.000 -0.042 0.000 1.401 6 I HN -0.098 nan 8.210 nan 0.000 0.491 7 K N 4.160 124.541 120.400 -0.032 0.000 2.237 7 K HA 0.319 4.629 4.320 -0.016 0.000 0.270 7 K C 0.844 177.423 176.600 -0.035 0.000 1.015 7 K CA -0.224 56.045 56.287 -0.029 0.000 0.949 7 K CB 1.219 33.706 32.500 -0.022 0.000 0.976 7 K HN 0.746 nan 8.250 nan 0.000 0.472 8 A N 3.086 125.890 122.820 -0.027 0.000 1.908 8 A HA -0.146 4.164 4.320 -0.016 0.000 0.218 8 A C 0.290 177.856 177.584 -0.030 0.000 1.181 8 A CA 1.518 53.539 52.037 -0.027 0.000 0.627 8 A CB -0.001 18.991 19.000 -0.013 0.000 0.818 8 A HN 0.618 nan 8.150 nan 0.000 0.445 9 K N -2.175 118.210 120.400 -0.025 0.000 2.482 9 K HA 0.583 4.894 4.320 -0.016 0.000 0.251 9 K C 0.355 176.942 176.600 -0.021 0.000 0.936 9 K CA 0.150 56.423 56.287 -0.023 0.000 0.791 9 K CB 2.055 34.545 32.500 -0.017 0.000 1.213 9 K HN 0.096 nan 8.250 nan 0.000 0.428 10 A N 2.844 125.651 122.820 -0.022 0.000 1.935 10 A HA -0.008 4.303 4.320 -0.016 0.000 0.214 10 A C 0.488 178.063 177.584 -0.014 0.000 1.178 10 A CA 1.386 53.411 52.037 -0.019 0.000 0.640 10 A CB -0.449 18.539 19.000 -0.021 0.000 0.825 10 A HN 0.893 nan 8.150 nan 0.000 0.447 11 N N -3.629 115.062 118.700 -0.014 0.000 3.204 11 N HA 0.152 4.883 4.740 -0.016 0.000 0.285 11 N C 0.157 175.661 175.510 -0.010 0.000 1.536 11 N CA -0.334 52.710 53.050 -0.010 0.000 0.832 11 N CB 0.131 38.613 38.487 -0.008 0.000 1.645 11 N HN -0.150 nan 8.380 nan 0.000 0.586 12 N N -0.341 118.355 118.700 -0.007 0.000 2.094 12 N HA -0.130 4.600 4.740 -0.016 0.000 0.191 12 N C 0.236 175.742 175.510 -0.006 0.000 1.023 12 N CA 1.390 54.436 53.050 -0.006 0.000 0.857 12 N CB -0.475 38.010 38.487 -0.003 0.000 1.013 12 N HN 0.532 nan 8.380 nan 0.000 0.426 13 N N 0.096 118.792 118.700 -0.007 0.000 2.415 13 N HA -0.059 4.671 4.740 -0.016 0.000 0.176 13 N C -0.088 175.414 175.510 -0.013 0.000 1.042 13 N CA 0.220 53.266 53.050 -0.007 0.000 0.902 13 N CB 0.512 38.997 38.487 -0.004 0.000 0.986 13 N HN 0.505 nan 8.380 nan 0.000 0.447 14 E N 1.267 121.457 120.200 -0.016 0.000 2.235 14 E HA 0.498 4.839 4.350 -0.016 0.000 0.265 14 E C -0.532 176.051 176.600 -0.028 0.000 0.940 14 E CA -0.865 55.521 56.400 -0.024 0.000 0.819 14 E CB 1.238 30.922 29.700 -0.025 0.000 1.206 14 E HN 0.121 nan 8.360 nan 0.000 0.409 15 I N -0.321 120.227 120.570 -0.037 0.000 2.569 15 I HA 0.588 4.749 4.170 -0.016 0.000 0.296 15 I C -0.861 175.221 176.117 -0.059 0.000 1.028 15 I CA -1.317 59.957 61.300 -0.043 0.000 1.082 15 I CB 2.006 39.982 38.000 -0.041 0.000 1.264 15 I HN 0.257 nan 8.210 nan 0.000 0.429 16 N N 4.202 122.862 118.700 -0.066 0.000 2.434 16 N HA 0.446 5.176 4.740 -0.016 0.000 0.272 16 N C -0.933 174.500 175.510 -0.128 0.000 1.040 16 N CA -0.306 52.691 53.050 -0.088 0.000 0.956 16 N CB 2.263 40.701 38.487 -0.081 0.000 1.108 16 N HN 0.444 nan 8.380 nan 0.000 0.481 17 V N 4.012 123.836 119.914 -0.149 0.000 2.407 17 V HA 0.385 4.495 4.120 -0.016 0.000 0.291 17 V C 0.369 176.314 176.094 -0.248 0.000 1.018 17 V CA -0.721 61.454 62.300 -0.208 0.000 0.842 17 V CB 1.225 32.954 31.823 -0.157 0.000 0.996 17 V HN 0.491 nan 8.190 nan 0.000 0.426 18 I N 5.909 126.223 120.570 -0.426 0.000 2.396 18 I HA 0.216 4.376 4.170 -0.016 0.000 0.289 18 I C -0.066 175.895 176.117 -0.259 0.000 1.056 18 I CA -0.177 60.892 61.300 -0.384 0.000 1.365 18 I CB 0.674 38.270 38.000 -0.674 0.000 1.407 18 I HN 0.347 nan 8.210 nan 0.000 0.509 19 I N 7.184 127.711 120.570 -0.072 0.000 2.496 19 I HA 0.081 4.242 4.170 -0.016 0.000 0.285 19 I C 1.189 177.365 176.117 0.100 0.000 1.080 19 I CA 0.376 61.668 61.300 -0.013 0.000 1.404 19 I CB 0.673 38.665 38.000 -0.013 0.000 1.403 19 I HN 0.715 nan 8.210 nan 0.000 0.539 20 E N 5.366 125.624 120.200 0.096 0.000 2.206 20 E HA 0.271 4.611 4.350 -0.016 0.000 0.195 20 E C -0.157 176.494 176.600 0.084 0.000 0.935 20 E CA 0.569 57.041 56.400 0.121 0.000 0.875 20 E CB 0.602 30.441 29.700 0.232 0.000 0.841 20 E HN 0.470 nan 8.360 nan 0.000 0.477 21 I N 2.560 123.168 120.570 0.064 0.000 2.439 21 I HA 0.294 4.455 4.170 -0.016 0.000 0.283 21 I C -2.653 173.448 176.117 -0.027 0.000 1.023 21 I CA -2.629 58.660 61.300 -0.018 0.000 1.100 21 I CB 1.911 39.695 38.000 -0.360 0.000 1.238 21 I HN -0.222 nan 8.210 nan 0.000 0.445 22 P HA 0.189 nan 4.420 nan 0.000 0.274 22 P C -0.334 177.000 177.300 0.057 0.000 1.231 22 P CA -0.617 62.506 63.100 0.039 0.000 0.790 22 P CB 0.525 32.251 31.700 0.045 0.000 0.951 23 M N 0.078 119.717 119.600 0.065 0.000 2.252 23 M HA 0.110 4.581 4.480 -0.016 0.000 0.329 23 M C -0.059 176.279 176.300 0.063 0.000 1.101 23 M CA 0.455 55.793 55.300 0.063 0.000 1.117 23 M CB -0.782 31.850 32.600 0.052 0.000 1.563 23 M HN 0.360 nan 8.290 nan 0.000 0.445 24 N N 0.251 118.981 118.700 0.049 0.000 2.716 24 N HA -0.177 4.553 4.740 -0.016 0.000 0.250 24 N C -0.576 174.978 175.510 0.073 0.000 1.033 24 N CA 0.734 53.816 53.050 0.055 0.000 0.727 24 N CB -1.166 37.351 38.487 0.050 0.000 0.950 24 N HN 0.887 nan 8.380 nan 0.000 0.541 25 S N -1.051 114.702 115.700 0.088 0.000 2.581 25 S HA 0.591 5.052 4.470 -0.016 0.000 0.245 25 S C 0.932 175.592 174.600 0.100 0.000 1.115 25 S CA 0.042 58.296 58.200 0.091 0.000 1.093 25 S CB 0.891 64.147 63.200 0.094 0.000 0.853 25 S HN 0.927 nan 8.310 nan 0.000 0.479 26 G N 3.042 111.902 108.800 0.100 0.000 2.615 26 G HA2 -0.159 3.792 3.960 -0.016 0.000 0.218 26 G HA3 -0.159 3.792 3.960 -0.016 0.000 0.218 26 G C -2.143 172.824 174.900 0.112 0.000 1.339 26 G CA -0.226 44.934 45.100 0.100 0.000 0.884 26 G HN 0.334 nan 8.290 nan 0.000 0.559 27 P HA 0.240 nan 4.420 nan 0.000 0.245 27 P C 0.732 178.039 177.300 0.012 0.000 1.206 27 P CA 0.322 63.482 63.100 0.099 0.000 0.781 27 P CB 0.156 31.933 31.700 0.129 0.000 0.994 28 I N 1.227 121.736 120.570 -0.101 0.000 2.452 28 I HA 0.144 4.304 4.170 -0.016 0.000 0.287 28 I C 0.698 176.590 176.117 -0.374 0.000 1.079 28 I CA -0.440 60.614 61.300 -0.410 0.000 1.387 28 I CB -0.030 37.568 38.000 -0.670 0.000 1.404 28 I HN -0.139 nan 8.210 nan 0.000 0.522 29 K N 6.811 126.998 120.400 -0.355 0.000 2.253 29 K HA 0.422 4.732 4.320 -0.016 0.000 0.277 29 K C -1.057 175.351 176.600 -0.320 0.000 1.053 29 K CA -0.436 55.735 56.287 -0.194 0.000 0.892 29 K CB 1.067 33.570 32.500 0.004 0.000 1.102 29 K HN 0.294 nan 8.250 nan 0.000 0.469 30 Y N 1.061 121.318 120.300 -0.070 0.000 2.453 30 Y HA 0.328 4.871 4.550 -0.012 0.000 0.326 30 Y C 0.246 176.139 175.900 -0.011 0.000 1.186 30 Y CA -0.644 57.410 58.100 -0.076 0.000 1.200 30 Y CB 1.570 39.946 38.460 -0.141 0.000 1.247 30 Y HN 0.526 nan 8.280 nan 0.000 0.482 31 E N 1.163 121.462 120.200 0.166 0.000 2.321 31 E HA 0.349 4.690 4.350 -0.016 0.000 0.278 31 E C -1.883 174.779 176.600 0.103 0.000 0.902 31 E CA -0.715 55.772 56.400 0.144 0.000 0.758 31 E CB 1.120 30.896 29.700 0.127 0.000 1.213 31 E HN 0.440 nan 8.360 nan 0.000 0.426 32 F N 2.335 122.407 119.950 0.203 0.000 2.495 32 F HA 0.116 4.632 4.527 -0.018 0.000 0.365 32 F C 0.772 176.604 175.800 0.054 0.000 1.090 32 F CA 0.232 58.340 58.000 0.181 0.000 1.235 32 F CB 0.620 39.761 39.000 0.236 0.000 1.119 32 F HN 0.434 nan 8.300 nan 0.000 0.562 33 D N 3.468 124.059 120.400 0.319 0.000 2.312 33 D HA 0.109 4.740 4.640 -0.016 0.000 0.252 33 D C 0.860 177.202 176.300 0.071 0.000 1.150 33 D CA -0.163 53.883 54.000 0.077 0.000 0.870 33 D CB 0.908 41.711 40.800 0.005 0.000 1.153 33 D HN 0.325 nan 8.370 nan 0.000 0.457 34 K N 3.130 123.507 120.400 -0.038 0.000 2.025 34 K HA -0.135 4.176 4.320 -0.016 0.000 0.207 34 K C 1.464 178.041 176.600 -0.040 0.000 1.049 34 K CA 0.932 57.178 56.287 -0.068 0.000 0.933 34 K CB -0.094 32.340 32.500 -0.110 0.000 0.714 34 K HN 0.679 nan 8.250 nan 0.000 0.438 35 E N 1.217 121.399 120.200 -0.030 0.000 2.502 35 E HA -0.045 4.295 4.350 -0.016 0.000 0.194 35 E C 0.932 177.545 176.600 0.022 0.000 1.062 35 E CA 0.843 57.235 56.400 -0.014 0.000 0.867 35 E CB 0.245 29.931 29.700 -0.022 0.000 0.888 35 E HN 0.224 nan 8.360 nan 0.000 0.510 36 S N -1.535 114.203 115.700 0.062 0.000 2.651 36 S HA 0.350 4.811 4.470 -0.016 0.000 0.259 36 S C 1.592 176.272 174.600 0.134 0.000 1.073 36 S CA 0.351 58.618 58.200 0.112 0.000 1.090 36 S CB 0.461 63.771 63.200 0.183 0.000 1.042 36 S HN 0.410 nan 8.310 nan 0.000 0.581 37 G N 1.569 110.447 108.800 0.130 0.000 2.162 37 G HA2 -0.118 3.833 3.960 -0.016 0.000 0.260 37 G HA3 -0.118 3.833 3.960 -0.016 0.000 0.260 37 G C 0.323 175.456 174.900 0.389 0.000 0.976 37 G CA 0.155 45.328 45.100 0.122 0.000 0.655 37 G HN 1.394 nan 8.290 nan 0.000 0.533 38 A N -0.485 122.593 122.820 0.430 0.000 2.316 38 A HA 0.764 5.074 4.320 -0.016 0.000 0.284 38 A C 0.172 178.025 177.584 0.448 0.000 1.115 38 A CA -0.276 52.014 52.037 0.421 0.000 0.812 38 A CB 1.007 20.166 19.000 0.265 0.000 1.064 38 A HN 1.292 nan 8.150 nan 0.000 0.489 39 L N 2.281 123.557 121.223 0.088 0.000 2.283 39 L HA 0.525 4.855 4.340 -0.016 0.000 0.287 39 L C -1.197 175.639 176.870 -0.055 0.000 1.073 39 L CA 0.236 54.896 54.840 -0.300 0.000 0.822 39 L CB -0.432 41.252 42.059 -0.625 0.000 1.186 39 L HN 0.525 nan 8.230 nan 0.000 0.436 40 F N 3.843 123.767 119.950 -0.044 0.000 2.422 40 F HA 0.428 4.946 4.527 -0.016 0.000 0.333 40 F C 0.190 176.022 175.800 0.053 0.000 1.095 40 F CA -0.545 57.471 58.000 0.027 0.000 1.038 40 F CB 1.589 40.602 39.000 0.021 0.000 1.156 40 F HN 0.051 nan 8.300 nan 0.000 0.483 41 V N 3.124 123.115 119.914 0.129 0.000 2.479 41 V HA -0.028 4.082 4.120 -0.016 0.000 0.281 41 V C 0.439 176.526 176.094 -0.012 0.000 1.031 41 V CA 0.244 62.481 62.300 -0.105 0.000 1.038 41 V CB 0.991 32.650 31.823 -0.273 0.000 0.981 41 V HN 0.850 nan 8.190 nan 0.000 0.478 42 D N 3.554 123.910 120.400 -0.073 0.000 2.262 42 D HA 0.119 4.749 4.640 -0.016 0.000 0.212 42 D C 0.925 177.204 176.300 -0.036 0.000 0.964 42 D CA 0.426 54.421 54.000 -0.008 0.000 0.875 42 D CB 0.471 41.280 40.800 0.015 0.000 0.996 42 D HN 0.548 nan 8.370 nan 0.000 0.497 43 R N -0.890 119.531 120.500 -0.132 0.000 2.633 43 R HA 0.227 4.558 4.340 -0.016 0.000 0.255 43 R C -1.766 174.419 176.300 -0.193 0.000 1.106 43 R CA -0.573 55.486 56.100 -0.070 0.000 0.959 43 R CB 0.435 30.732 30.300 -0.006 0.000 1.259 43 R HN -0.131 nan 8.270 nan 0.000 0.453 44 F N 5.037 124.965 119.950 -0.037 0.000 2.405 44 F HA 0.341 4.859 4.527 -0.015 0.000 0.358 44 F C 0.758 176.553 175.800 -0.007 0.000 1.151 44 F CA -0.292 57.690 58.000 -0.030 0.000 1.161 44 F CB 0.835 39.821 39.000 -0.024 0.000 1.245 44 F HN 0.238 nan 8.300 nan 0.000 0.545 45 M N 3.289 122.964 119.600 0.124 0.000 2.252 45 M HA 0.017 4.488 4.480 -0.016 0.000 0.333 45 M C 1.012 177.368 176.300 0.094 0.000 1.111 45 M CA 0.341 55.698 55.300 0.096 0.000 1.140 45 M CB 0.624 33.290 32.600 0.111 0.000 1.538 45 M HN 0.538 nan 8.290 nan 0.000 0.448 46 Q N 0.466 120.299 119.800 0.055 0.000 2.319 46 Q HA 0.103 4.433 4.340 -0.016 0.000 0.209 46 Q C 0.776 176.796 176.000 0.034 0.000 0.884 46 Q CA 0.316 56.145 55.803 0.043 0.000 0.938 46 Q CB 0.241 28.994 28.738 0.024 0.000 1.098 46 Q HN 0.907 nan 8.270 nan 0.000 0.517 47 T N -1.342 113.233 114.554 0.035 0.000 2.814 47 T HA 0.175 4.515 4.350 -0.016 0.000 0.284 47 T C 1.295 176.030 174.700 0.059 0.000 0.998 47 T CA 0.131 62.253 62.100 0.036 0.000 0.935 47 T CB 0.998 69.881 68.868 0.025 0.000 1.167 47 T HN 0.122 nan 8.240 nan 0.000 0.545 48 T N -1.892 112.698 114.554 0.060 0.000 3.144 48 T HA 0.310 4.650 4.350 -0.016 0.000 0.249 48 T C 0.682 175.439 174.700 0.097 0.000 1.089 48 T CA -0.373 61.769 62.100 0.070 0.000 0.989 48 T CB -0.658 68.242 68.868 0.055 0.000 0.992 48 T HN 0.533 nan 8.240 nan 0.000 0.540 49 M N 2.477 122.150 119.600 0.122 0.000 2.247 49 M HA 0.489 4.959 4.480 -0.016 0.000 0.326 49 M C 0.212 176.657 176.300 0.241 0.000 1.134 49 M CA -0.438 54.977 55.300 0.190 0.000 1.136 49 M CB 1.312 34.033 32.600 0.202 0.000 1.454 49 M HN 0.368 nan 8.290 nan 0.000 0.467 50 S N -0.202 115.639 115.700 0.236 0.000 2.618 50 S HA 0.554 5.015 4.470 -0.016 0.000 0.277 50 S C -1.217 173.289 174.600 -0.157 0.000 1.138 50 S CA -1.084 57.218 58.200 0.171 0.000 0.844 50 S CB 0.676 63.952 63.200 0.128 0.000 1.127 50 S HN 0.495 nan 8.310 nan 0.000 0.474 51 Y N 2.749 122.812 120.300 -0.395 0.000 2.717 51 Y HA 0.187 4.728 4.550 -0.015 0.000 0.330 51 Y C -1.112 174.457 175.900 -0.552 0.000 1.217 51 Y CA -0.766 56.848 58.100 -0.811 0.000 1.506 51 Y CB 0.407 38.609 38.460 -0.431 0.000 1.268 51 Y HN 0.549 nan 8.280 nan 0.000 0.561 52 P HA 0.022 nan 4.420 nan 0.000 0.231 52 P C -0.412 176.861 177.300 -0.045 0.000 1.168 52 P CA 0.749 63.715 63.100 -0.223 0.000 0.779 52 P CB 0.338 31.927 31.700 -0.184 0.000 0.844 53 C N -1.043 118.262 119.300 0.008 0.000 3.154 53 C HA 0.403 4.853 4.460 -0.016 0.000 0.312 53 C C -0.026 175.039 174.990 0.125 0.000 1.349 53 C CA -1.114 57.953 59.018 0.082 0.000 1.518 53 C CB 0.885 28.698 27.740 0.121 0.000 1.934 53 C HN 0.056 nan 8.230 nan 0.000 0.462 54 N N 1.300 120.052 118.700 0.087 0.000 2.440 54 N HA 0.125 4.855 4.740 -0.016 0.000 0.265 54 N C -1.053 174.540 175.510 0.137 0.000 1.239 54 N CA 0.428 53.525 53.050 0.079 0.000 0.909 54 N CB 0.132 38.633 38.487 0.023 0.000 1.066 54 N HN 0.745 nan 8.380 nan 0.000 0.474 55 Y N 1.315 121.606 120.300 -0.015 0.000 2.377 55 Y HA 0.640 5.181 4.550 -0.015 0.000 0.339 55 Y C 0.429 176.345 175.900 0.026 0.000 1.011 55 Y CA -0.324 57.786 58.100 0.017 0.000 1.093 55 Y CB 1.083 39.516 38.460 -0.045 0.000 1.201 55 Y HN 0.585 nan 8.280 nan 0.000 0.455 56 G N 3.889 112.297 108.800 -0.654 0.000 2.588 56 G HA2 0.439 4.389 3.960 -0.016 0.000 0.281 56 G HA3 0.439 4.389 3.960 -0.016 0.000 0.281 56 G C -1.856 172.854 174.900 -0.317 0.000 1.223 56 G CA -0.337 44.518 45.100 -0.408 0.000 0.871 56 G HN 0.851 nan 8.290 nan 0.000 0.492 57 F N -1.272 118.550 119.950 -0.214 0.000 2.643 57 F HA 0.817 5.336 4.527 -0.013 0.000 0.314 57 F C -0.933 174.807 175.800 -0.100 0.000 1.096 57 F CA -1.641 56.268 58.000 -0.152 0.000 0.953 57 F CB 1.222 40.161 39.000 -0.102 0.000 1.345 57 F HN 0.409 nan 8.300 nan 0.000 0.468 58 I N 3.959 124.575 120.570 0.078 0.000 2.325 58 I HA 0.303 4.463 4.170 -0.016 0.000 0.291 58 I C -2.151 174.045 176.117 0.132 0.000 1.019 58 I CA -1.992 59.306 61.300 -0.004 0.000 1.302 58 I CB 1.134 39.141 38.000 0.012 0.000 1.401 58 I HN 0.333 nan 8.210 nan 0.000 0.485 59 P HA 0.012 nan 4.420 nan 0.000 0.272 59 P C -0.138 177.191 177.300 0.048 0.000 1.223 59 P CA 0.183 63.332 63.100 0.081 0.000 0.784 59 P CB 0.729 32.386 31.700 -0.072 0.000 0.923 60 D N -1.227 119.199 120.400 0.042 0.000 2.981 60 D HA -0.112 4.519 4.640 -0.016 0.000 0.223 60 D C -0.506 175.801 176.300 0.012 0.000 1.151 60 D CA 1.567 55.572 54.000 0.008 0.000 0.827 60 D CB -1.563 39.233 40.800 -0.008 0.000 1.101 60 D HN 0.606 nan 8.370 nan 0.000 0.426 61 T N -2.340 112.232 114.554 0.030 0.000 2.908 61 T HA 0.694 5.034 4.350 -0.016 0.000 0.290 61 T C -0.496 174.205 174.700 0.001 0.000 1.034 61 T CA -1.076 61.036 62.100 0.020 0.000 1.010 61 T CB 2.496 71.386 68.868 0.036 0.000 1.068 61 T HN 0.128 nan 8.240 nan 0.000 0.481 62 L N 1.688 122.907 121.223 -0.006 0.000 2.446 62 L HA 0.611 4.941 4.340 -0.016 0.000 0.268 62 L C -0.056 176.806 176.870 -0.013 0.000 0.975 62 L CA -0.120 54.709 54.840 -0.018 0.000 0.848 62 L CB 1.819 43.865 42.059 -0.022 0.000 1.225 62 L HN 0.907 nan 8.230 nan 0.000 0.410 63 S N 2.510 118.201 115.700 -0.014 0.000 2.626 63 S HA 0.204 4.665 4.470 -0.016 0.000 0.257 63 S C 1.196 175.786 174.600 -0.016 0.000 1.288 63 S CA -0.459 57.734 58.200 -0.011 0.000 0.980 63 S CB 0.535 63.730 63.200 -0.009 0.000 0.975 63 S HN 0.741 nan 8.310 nan 0.000 0.577 64 N N 1.635 120.326 118.700 -0.014 0.000 2.289 64 N HA -0.125 4.606 4.740 -0.016 0.000 0.184 64 N C 0.769 176.266 175.510 -0.021 0.000 1.016 64 N CA 1.186 54.226 53.050 -0.017 0.000 0.872 64 N CB -0.393 38.086 38.487 -0.014 0.000 0.973 64 N HN 0.649 nan 8.380 nan 0.000 0.433 65 D N -1.375 119.010 120.400 -0.024 0.000 2.319 65 D HA 0.163 4.793 4.640 -0.016 0.000 0.230 65 D C 1.194 177.473 176.300 -0.035 0.000 1.094 65 D CA 0.471 54.453 54.000 -0.029 0.000 0.856 65 D CB -0.339 40.443 40.800 -0.030 0.000 0.915 65 D HN 0.169 nan 8.370 nan 0.000 0.517 66 G N -0.403 108.375 108.800 -0.036 0.000 2.205 66 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.261 66 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.261 66 G C -0.218 174.646 174.900 -0.061 0.000 0.980 66 G CA 0.242 45.315 45.100 -0.045 0.000 0.632 66 G HN 0.434 nan 8.290 nan 0.000 0.533 67 D N 1.509 121.873 120.400 -0.060 0.000 2.229 67 D HA 0.515 5.146 4.640 -0.016 0.000 0.249 67 D C -1.874 174.379 176.300 -0.079 0.000 1.027 67 D CA -1.418 52.531 54.000 -0.086 0.000 0.923 67 D CB 1.626 42.387 40.800 -0.065 0.000 1.174 67 D HN 0.110 nan 8.370 nan 0.000 0.443 68 P HA -0.028 nan 4.420 nan 0.000 0.269 68 P C -0.148 177.161 177.300 0.014 0.000 1.217 68 P CA -0.318 62.748 63.100 -0.056 0.000 0.783 68 P CB 0.544 32.175 31.700 -0.116 0.000 0.898 69 V N 2.713 122.661 119.914 0.057 0.000 2.529 69 V HA 0.003 4.114 4.120 -0.016 0.000 0.292 69 V C 0.777 176.922 176.094 0.086 0.000 1.028 69 V CA 0.582 62.916 62.300 0.056 0.000 1.074 69 V CB -0.455 31.392 31.823 0.039 0.000 0.958 69 V HN 0.483 nan 8.190 nan 0.000 0.481 70 D N 3.537 123.982 120.400 0.075 0.000 2.255 70 D HA 0.544 5.175 4.640 -0.016 0.000 0.249 70 D C -0.454 175.871 176.300 0.041 0.000 1.078 70 D CA 0.005 54.043 54.000 0.063 0.000 0.896 70 D CB 2.140 43.050 40.800 0.185 0.000 1.194 70 D HN 0.305 nan 8.370 nan 0.000 0.429 71 V N 2.440 122.325 119.914 -0.049 0.000 2.760 71 V HA 0.336 4.446 4.120 -0.016 0.000 0.309 71 V C -0.146 175.985 176.094 0.062 0.000 1.077 71 V CA -0.831 61.468 62.300 -0.002 0.000 0.910 71 V CB 2.064 33.858 31.823 -0.048 0.000 1.008 71 V HN 0.334 nan 8.190 nan 0.000 0.424 72 L N 4.323 125.639 121.223 0.155 0.000 2.262 72 L HA 0.514 4.844 4.340 -0.016 0.000 0.288 72 L C -0.469 176.457 176.870 0.093 0.000 1.035 72 L CA -0.549 54.423 54.840 0.220 0.000 0.820 72 L CB 1.638 43.855 42.059 0.263 0.000 1.204 72 L HN 0.429 nan 8.230 nan 0.000 0.424 73 V N 4.995 124.939 119.914 0.049 0.000 2.334 73 V HA 0.160 4.270 4.120 -0.016 0.000 0.267 73 V C 0.398 176.452 176.094 -0.067 0.000 1.040 73 V CA -0.610 61.663 62.300 -0.046 0.000 0.866 73 V CB 1.460 33.235 31.823 -0.081 0.000 1.019 73 V HN 0.377 nan 8.190 nan 0.000 0.468 74 V N 5.358 125.204 119.914 -0.112 0.000 2.529 74 V HA 0.585 4.696 4.120 -0.016 0.000 0.292 74 V C 0.625 176.525 176.094 -0.324 0.000 1.028 74 V CA 0.627 62.857 62.300 -0.116 0.000 1.074 74 V CB 0.613 32.413 31.823 -0.038 0.000 0.958 74 V HN 1.045 nan 8.190 nan 0.000 0.481 75 A N 3.659 126.396 122.820 -0.138 0.000 2.602 75 A HA 0.654 4.964 4.320 -0.016 0.000 0.290 75 A C 0.170 177.760 177.584 0.009 0.000 1.114 75 A CA -0.537 51.410 52.037 -0.150 0.000 0.683 75 A CB 1.023 19.957 19.000 -0.111 0.000 1.281 75 A HN 0.739 nan 8.150 nan 0.000 0.416 76 H N 0.505 119.670 119.070 0.158 0.000 2.548 76 H HA 0.168 4.714 4.556 -0.017 0.000 0.268 76 H C -0.231 174.779 175.328 -0.530 0.000 0.975 76 H CA 1.162 57.112 56.048 -0.163 0.000 1.195 76 H CB 0.130 29.770 29.762 -0.204 0.000 1.397 76 H HN 0.555 nan 8.280 nan 0.000 0.572 77 H N -0.862 118.315 119.070 0.179 0.000 2.996 77 H HA 0.217 4.765 4.556 -0.013 0.000 0.368 77 H C -2.464 172.905 175.328 0.069 0.000 1.185 77 H CA -1.684 54.432 56.048 0.113 0.000 1.160 77 H CB 2.530 32.354 29.762 0.103 0.000 1.820 77 H HN 0.013 nan 8.280 nan 0.000 0.547 78 P HA 0.188 nan 4.420 nan 0.000 0.274 78 P C -0.344 177.008 177.300 0.087 0.000 1.246 78 P CA -0.344 62.819 63.100 0.106 0.000 0.795 78 P CB 1.526 33.280 31.700 0.089 0.000 1.006 79 V N 1.142 121.086 119.914 0.049 0.000 2.962 79 V HA 0.235 4.345 4.120 -0.016 0.000 0.313 79 V C 0.191 176.287 176.094 0.004 0.000 1.099 79 V CA -1.047 61.267 62.300 0.023 0.000 0.971 79 V CB 2.531 34.361 31.823 0.013 0.000 1.028 79 V HN 0.504 nan 8.190 nan 0.000 0.430 80 V N 3.095 123.000 119.914 -0.015 0.000 2.843 80 V HA 0.402 4.512 4.120 -0.016 0.000 0.305 80 V C -2.388 173.677 176.094 -0.048 0.000 1.065 80 V CA -1.447 60.831 62.300 -0.037 0.000 1.116 80 V CB 0.128 31.921 31.823 -0.049 0.000 0.968 80 V HN 0.760 nan 8.190 nan 0.000 0.487 81 P HA 0.340 nan 4.420 nan 0.000 0.268 81 P C 0.993 178.275 177.300 -0.030 0.000 1.204 81 P CA 1.561 64.591 63.100 -0.118 0.000 0.768 81 P CB 0.838 32.317 31.700 -0.367 0.000 0.842 82 G N 1.502 110.396 108.800 0.157 0.000 2.217 82 G HA2 -0.232 3.719 3.960 -0.016 0.000 0.246 82 G HA3 -0.232 3.719 3.960 -0.016 0.000 0.246 82 G C 0.358 175.303 174.900 0.075 0.000 0.990 82 G CA 0.282 45.576 45.100 0.323 0.000 0.627 82 G HN 0.817 nan 8.290 nan 0.000 0.522 83 S N -0.578 115.128 115.700 0.009 0.000 2.632 83 S HA 0.744 5.204 4.470 -0.016 0.000 0.271 83 S C -0.013 174.564 174.600 -0.037 0.000 1.260 83 S CA -0.135 58.040 58.200 -0.042 0.000 1.010 83 S CB 2.488 65.659 63.200 -0.048 0.000 0.965 83 S HN 1.082 nan 8.310 nan 0.000 0.534 84 V N 2.576 122.458 119.914 -0.054 0.000 2.417 84 V HA 0.432 4.543 4.120 -0.016 0.000 0.291 84 V C -0.195 175.860 176.094 -0.066 0.000 1.024 84 V CA -0.729 61.529 62.300 -0.070 0.000 0.861 84 V CB 0.908 32.693 31.823 -0.064 0.000 0.985 84 V HN 0.837 nan 8.190 nan 0.000 0.436 85 I N 4.234 124.757 120.570 -0.078 0.000 2.336 85 I HA 0.403 4.563 4.170 -0.016 0.000 0.292 85 I C 0.261 176.331 176.117 -0.078 0.000 0.991 85 I CA -0.635 60.621 61.300 -0.073 0.000 1.227 85 I CB 1.218 39.169 38.000 -0.082 0.000 1.366 85 I HN 0.497 nan 8.210 nan 0.000 0.466 86 K N 5.456 125.817 120.400 -0.064 0.000 2.312 86 K HA 0.502 4.812 4.320 -0.016 0.000 0.287 86 K C -0.987 175.572 176.600 -0.070 0.000 1.062 86 K CA -0.308 55.943 56.287 -0.059 0.000 0.934 86 K CB 0.867 33.342 32.500 -0.042 0.000 1.027 86 K HN 0.626 nan 8.250 nan 0.000 0.478 87 C N 1.663 120.919 119.300 -0.073 0.000 3.213 87 C HA 0.582 5.033 4.460 -0.016 0.000 0.319 87 C C -0.742 174.209 174.990 -0.065 0.000 1.386 87 C CA -1.252 57.714 59.018 -0.088 0.000 1.494 87 C CB 1.745 29.422 27.740 -0.105 0.000 1.905 87 C HN 0.914 nan 8.230 nan 0.000 0.456 88 R N 0.808 121.268 120.500 -0.068 0.000 2.686 88 R HA 0.817 5.147 4.340 -0.016 0.000 0.286 88 R C -0.726 175.547 176.300 -0.045 0.000 0.969 88 R CA -0.261 55.812 56.100 -0.045 0.000 0.898 88 R CB 1.360 31.643 30.300 -0.030 0.000 1.183 88 R HN 0.818 nan 8.270 nan 0.000 0.456 89 A N 2.797 125.601 122.820 -0.028 0.000 2.388 89 A HA 0.390 4.701 4.320 -0.016 0.000 0.257 89 A C 0.833 178.411 177.584 -0.010 0.000 1.095 89 A CA -0.674 51.353 52.037 -0.015 0.000 0.791 89 A CB -0.109 18.889 19.000 -0.004 0.000 1.029 89 A HN 1.000 nan 8.150 nan 0.000 0.489 90 I N -1.318 119.251 120.570 -0.002 0.000 4.592 90 I HA 0.606 4.766 4.170 -0.016 0.000 0.329 90 I C 0.585 176.711 176.117 0.015 0.000 1.309 90 I CA 0.244 61.542 61.300 -0.002 0.000 1.243 90 I CB 0.496 38.486 38.000 -0.017 0.000 1.241 90 I HN 0.792 nan 8.210 nan 0.000 0.434 91 G N 0.917 109.743 108.800 0.043 0.000 2.340 91 G HA2 0.475 4.425 3.960 -0.016 0.000 0.299 91 G HA3 0.475 4.425 3.960 -0.016 0.000 0.299 91 G C -1.981 172.989 174.900 0.117 0.000 1.291 91 G CA 0.081 45.231 45.100 0.084 0.000 0.841 91 G HN 0.414 nan 8.290 nan 0.000 0.500 92 V N -0.814 119.201 119.914 0.169 0.000 2.971 92 V HA 0.832 4.942 4.120 -0.016 0.000 0.309 92 V C -1.566 174.621 176.094 0.156 0.000 1.130 92 V CA -0.962 61.415 62.300 0.129 0.000 0.964 92 V CB 1.763 33.622 31.823 0.060 0.000 1.029 92 V HN 1.226 nan 8.190 nan 0.000 0.427 93 L N 6.014 127.242 121.223 0.008 0.000 2.264 93 L HA 0.697 5.027 4.340 -0.016 0.000 0.289 93 L C -0.201 176.520 176.870 -0.248 0.000 1.044 93 L CA -0.048 54.639 54.840 -0.256 0.000 0.807 93 L CB 1.202 43.032 42.059 -0.381 0.000 1.192 93 L HN 0.896 nan 8.230 nan 0.000 0.425 94 M N 6.224 125.659 119.600 -0.276 0.000 2.157 94 M HA 0.570 5.040 4.480 -0.016 0.000 0.354 94 M C -0.608 175.570 176.300 -0.202 0.000 1.170 94 M CA 0.659 55.850 55.300 -0.182 0.000 1.060 94 M CB 1.069 33.599 32.600 -0.116 0.000 1.615 94 M HN 0.585 nan 8.290 nan 0.000 0.460 95 M N 1.385 120.897 119.600 -0.146 0.000 2.664 95 M HA 0.528 4.998 4.480 -0.016 0.000 0.279 95 M C -1.055 175.208 176.300 -0.062 0.000 1.275 95 M CA -0.832 54.399 55.300 -0.115 0.000 0.829 95 M CB 2.698 35.209 32.600 -0.148 0.000 1.727 95 M HN 0.462 nan 8.290 nan 0.000 0.459 96 E N 1.522 121.708 120.200 -0.023 0.000 2.275 96 E HA 0.353 4.694 4.350 -0.016 0.000 0.270 96 E C -2.004 174.511 176.600 -0.142 0.000 0.882 96 E CA -0.436 55.948 56.400 -0.027 0.000 0.758 96 E CB 2.175 31.931 29.700 0.093 0.000 1.195 96 E HN 0.716 nan 8.360 nan 0.000 0.419 97 D N 2.078 122.257 120.400 -0.369 0.000 2.627 97 D HA 0.054 4.685 4.640 -0.016 0.000 0.259 97 D C 1.045 176.530 176.300 -1.358 0.000 1.164 97 D CA -0.425 53.089 54.000 -0.810 0.000 1.087 97 D CB 0.192 40.707 40.800 -0.476 0.000 1.217 97 D HN 0.431 nan 8.370 nan 0.000 0.630 98 E N -0.270 118.974 120.200 -1.595 0.000 2.401 98 E HA -0.161 4.179 4.350 -0.016 0.000 0.199 98 E C 0.832 177.202 176.600 -0.382 0.000 1.023 98 E CA 1.272 57.033 56.400 -1.065 0.000 0.859 98 E CB -0.453 28.800 29.700 -0.744 0.000 0.780 98 E HN 0.355 nan 8.360 nan 0.000 0.523 99 S N -1.008 114.487 115.700 -0.343 0.000 2.650 99 S HA 0.518 4.978 4.470 -0.016 0.000 0.240 99 S C 0.700 175.224 174.600 -0.127 0.000 1.007 99 S CA 0.230 58.327 58.200 -0.172 0.000 0.984 99 S CB 0.370 63.486 63.200 -0.141 0.000 0.910 99 S HN 0.627 nan 8.310 nan 0.000 0.509 100 G N 1.211 109.923 108.800 -0.147 0.000 2.337 100 G HA2 0.058 4.009 3.960 -0.016 0.000 0.197 100 G HA3 0.058 4.009 3.960 -0.016 0.000 0.197 100 G C -0.861 173.988 174.900 -0.084 0.000 1.238 100 G CA -0.518 44.535 45.100 -0.080 0.000 1.119 100 G HN 0.835 nan 8.290 nan 0.000 0.514 101 L N 1.128 122.320 121.223 -0.051 0.000 2.483 101 L HA 0.628 4.958 4.340 -0.016 0.000 0.276 101 L C -0.114 176.722 176.870 -0.057 0.000 1.213 101 L CA 0.777 55.590 54.840 -0.045 0.000 0.843 101 L CB 0.927 42.969 42.059 -0.029 0.000 1.107 101 L HN 0.839 nan 8.230 nan 0.000 0.487 102 D N 2.829 123.194 120.400 -0.059 0.000 2.365 102 D HA 0.305 4.936 4.640 -0.016 0.000 0.235 102 D C -1.411 174.845 176.300 -0.072 0.000 1.368 102 D CA -0.288 53.676 54.000 -0.060 0.000 1.001 102 D CB 0.664 41.419 40.800 -0.075 0.000 1.364 102 D HN 0.647 nan 8.370 nan 0.000 0.577 103 E N 2.536 122.706 120.200 -0.049 0.000 2.199 103 E HA 0.488 4.828 4.350 -0.016 0.000 0.269 103 E C -0.415 176.164 176.600 -0.035 0.000 0.899 103 E CA -1.051 55.315 56.400 -0.056 0.000 0.772 103 E CB 1.895 31.578 29.700 -0.029 0.000 1.155 103 E HN 0.106 nan 8.360 nan 0.000 0.408 104 K N 2.582 122.944 120.400 -0.063 0.000 2.324 104 K HA 0.427 4.737 4.320 -0.016 0.000 0.253 104 K C -0.299 176.311 176.600 0.017 0.000 0.932 104 K CA -0.900 55.384 56.287 -0.005 0.000 0.799 104 K CB 1.786 34.267 32.500 -0.031 0.000 1.154 104 K HN 0.427 nan 8.250 nan 0.000 0.425 105 I N 3.346 123.942 120.570 0.042 0.000 2.588 105 I HA 0.105 4.265 4.170 -0.016 0.000 0.283 105 I C 0.582 176.739 176.117 0.066 0.000 1.119 105 I CA -0.407 60.921 61.300 0.046 0.000 1.419 105 I CB 0.107 38.123 38.000 0.027 0.000 1.394 105 I HN 0.342 nan 8.210 nan 0.000 0.562 106 I N 5.467 126.088 120.570 0.084 0.000 2.304 106 I HA 0.463 4.624 4.170 -0.016 0.000 0.291 106 I C 0.498 176.634 176.117 0.031 0.000 1.018 106 I CA -0.296 61.059 61.300 0.092 0.000 1.260 106 I CB 0.780 38.876 38.000 0.160 0.000 1.390 106 I HN 0.607 nan 8.210 nan 0.000 0.475 107 A N 6.784 129.599 122.820 -0.008 0.000 2.430 107 A HA 0.914 5.224 4.320 -0.016 0.000 0.300 107 A C -0.592 176.905 177.584 -0.144 0.000 1.124 107 A CA -0.531 51.469 52.037 -0.062 0.000 0.766 107 A CB 2.210 21.171 19.000 -0.066 0.000 1.328 107 A HN 0.535 nan 8.150 nan 0.000 0.424 108 V N -2.298 117.494 119.914 -0.203 0.000 2.914 108 V HA 0.782 4.892 4.120 -0.016 0.000 0.314 108 V C -3.133 172.743 176.094 -0.365 0.000 1.084 108 V CA -2.814 59.229 62.300 -0.428 0.000 0.963 108 V CB 1.536 33.121 31.823 -0.397 0.000 1.025 108 V HN 0.635 nan 8.190 nan 0.000 0.432 109 P HA 0.205 nan 4.420 nan 0.000 0.269 109 P C 0.356 177.581 177.300 -0.124 0.000 1.209 109 P CA 0.303 63.252 63.100 -0.251 0.000 0.776 109 P CB 0.215 31.775 31.700 -0.234 0.000 0.876 110 T N -0.789 113.728 114.554 -0.062 0.000 2.791 110 T HA 0.004 4.344 4.350 -0.016 0.000 0.323 110 T C 1.260 175.978 174.700 0.030 0.000 1.082 110 T CA 0.029 62.121 62.100 -0.013 0.000 1.084 110 T CB -0.117 68.744 68.868 -0.011 0.000 0.992 110 T HN 0.185 nan 8.240 nan 0.000 0.547 111 S N 0.516 116.246 115.700 0.050 0.000 2.453 111 S HA -0.032 4.429 4.470 -0.016 0.000 0.231 111 S C 1.945 176.582 174.600 0.062 0.000 1.005 111 S CA 0.539 58.784 58.200 0.076 0.000 0.949 111 S CB -0.224 63.018 63.200 0.071 0.000 0.774 111 S HN 0.672 nan 8.310 nan 0.000 0.510 112 K N 0.394 120.817 120.400 0.039 0.000 2.288 112 K HA 0.041 4.352 4.320 -0.016 0.000 0.201 112 K C 1.319 177.940 176.600 0.035 0.000 1.048 112 K CA 0.679 56.984 56.287 0.032 0.000 0.956 112 K CB -0.104 32.406 32.500 0.018 0.000 0.746 112 K HN 0.242 nan 8.250 nan 0.000 0.461 113 L N 0.363 121.608 121.223 0.037 0.000 2.221 113 L HA 0.065 4.396 4.340 -0.016 0.000 0.202 113 L C 0.386 177.307 176.870 0.084 0.000 1.074 113 L CA 1.229 56.093 54.840 0.041 0.000 0.795 113 L CB 0.310 42.378 42.059 0.014 0.000 0.960 113 L HN -0.017 nan 8.230 nan 0.000 0.458 114 D N -1.351 119.121 120.400 0.119 0.000 2.323 114 D HA 0.123 4.753 4.640 -0.016 0.000 0.242 114 D C 0.652 177.092 176.300 0.233 0.000 1.347 114 D CA -0.199 53.927 54.000 0.211 0.000 0.988 114 D CB 1.175 42.169 40.800 0.323 0.000 1.314 114 D HN -0.078 nan 8.370 nan 0.000 0.564 115 I N 2.807 123.475 120.570 0.163 0.000 2.567 115 I HA -0.180 3.980 4.170 -0.016 0.000 0.257 115 I C 2.242 178.448 176.117 0.148 0.000 1.184 115 I CA 1.815 63.196 61.300 0.134 0.000 1.451 115 I CB -0.129 37.922 38.000 0.085 0.000 1.089 115 I HN 0.490 nan 8.210 nan 0.000 0.441 116 T N -2.956 111.688 114.554 0.150 0.000 3.051 116 T HA -0.108 4.233 4.350 -0.016 0.000 0.269 116 T C 1.415 176.129 174.700 0.023 0.000 1.127 116 T CA 0.899 63.043 62.100 0.074 0.000 1.107 116 T CB -0.781 68.115 68.868 0.045 0.000 0.898 116 T HN 0.273 nan 8.240 nan 0.000 0.517 117 F N 1.083 121.115 119.950 0.136 0.000 2.727 117 F HA 0.320 4.837 4.527 -0.017 0.000 0.302 117 F C 1.797 177.608 175.800 0.017 0.000 1.097 117 F CA -0.709 57.309 58.000 0.031 0.000 1.330 117 F CB -0.109 38.864 39.000 -0.046 0.000 1.084 117 F HN 0.157 nan 8.300 nan 0.000 0.578 118 D N 0.365 120.902 120.400 0.229 0.000 2.123 118 D HA -0.258 4.372 4.640 -0.016 0.000 0.196 118 D C 2.004 178.386 176.300 0.137 0.000 0.992 118 D CA 1.759 55.855 54.000 0.159 0.000 0.833 118 D CB -0.113 40.768 40.800 0.136 0.000 0.954 118 D HN 0.578 nan 8.370 nan 0.000 0.455 119 H N -1.457 117.636 119.070 0.038 0.000 2.556 119 H HA 0.140 4.686 4.556 -0.017 0.000 0.268 119 H C 0.087 175.432 175.328 0.028 0.000 0.996 119 H CA -0.072 55.988 56.048 0.021 0.000 1.157 119 H CB -0.044 29.718 29.762 -0.001 0.000 1.355 119 H HN 0.052 nan 8.280 nan 0.000 0.597 120 I N 2.525 122.896 120.570 -0.331 0.000 2.281 120 I HA 0.090 4.251 4.170 -0.016 0.000 0.293 120 I C 0.237 176.308 176.117 -0.077 0.000 1.085 120 I CA -0.111 61.040 61.300 -0.250 0.000 1.257 120 I CB 1.223 39.137 38.000 -0.143 0.000 1.430 120 I HN 0.372 nan 8.210 nan 0.000 0.489 121 K N 4.799 125.161 120.400 -0.062 0.000 2.391 121 K HA 0.194 4.504 4.320 -0.016 0.000 0.197 121 K C 0.478 177.060 176.600 -0.029 0.000 1.087 121 K CA 0.309 56.579 56.287 -0.028 0.000 1.012 121 K CB 1.350 33.843 32.500 -0.013 0.000 0.925 121 K HN 0.736 nan 8.250 nan 0.000 0.547 122 E N -0.539 119.634 120.200 -0.045 0.000 2.423 122 E HA 0.129 4.469 4.350 -0.016 0.000 0.280 122 E C 0.063 176.614 176.600 -0.082 0.000 1.030 122 E CA -0.695 55.676 56.400 -0.049 0.000 0.812 122 E CB 0.567 30.242 29.700 -0.042 0.000 1.313 122 E HN -0.325 nan 8.360 nan 0.000 0.456 123 L N 1.205 122.363 121.223 -0.109 0.000 2.079 123 L HA -0.136 4.194 4.340 -0.016 0.000 0.210 123 L C 1.559 178.294 176.870 -0.224 0.000 1.081 123 L CA 1.797 56.512 54.840 -0.207 0.000 0.752 123 L CB -1.108 40.765 42.059 -0.309 0.000 0.896 123 L HN 0.662 nan 8.230 nan 0.000 0.433 124 D N -0.408 119.895 120.400 -0.162 0.000 2.309 124 D HA -0.144 4.487 4.640 -0.016 0.000 0.212 124 D C 1.472 177.715 176.300 -0.095 0.000 0.968 124 D CA 0.772 54.695 54.000 -0.129 0.000 0.882 124 D CB 0.004 40.754 40.800 -0.084 0.000 0.918 124 D HN 0.383 nan 8.370 nan 0.000 0.503 125 D N -0.301 120.044 120.400 -0.092 0.000 2.333 125 D HA 0.034 4.665 4.640 -0.016 0.000 0.208 125 D C 0.907 177.158 176.300 -0.083 0.000 0.984 125 D CA 0.045 53.997 54.000 -0.080 0.000 0.873 125 D CB 0.579 41.313 40.800 -0.109 0.000 0.935 125 D HN 0.235 nan 8.370 nan 0.000 0.521 126 L N 0.825 121.992 121.223 -0.094 0.000 2.417 126 L HA 0.137 4.468 4.340 -0.016 0.000 0.268 126 L C 0.521 177.358 176.870 -0.055 0.000 1.158 126 L CA -0.648 54.153 54.840 -0.065 0.000 0.819 126 L CB 1.067 43.078 42.059 -0.080 0.000 1.112 126 L HN -0.057 nan 8.230 nan 0.000 0.458 127 C N 2.045 121.337 119.300 -0.014 0.000 2.596 127 C HA -0.047 4.404 4.460 -0.016 0.000 0.414 127 C C 1.857 176.842 174.990 -0.008 0.000 1.396 127 C CA -0.256 58.761 59.018 -0.001 0.000 1.698 127 C CB 0.149 27.903 27.740 0.024 0.000 2.572 127 C HN 0.874 nan 8.230 nan 0.000 0.604 128 E N 2.238 122.434 120.200 -0.007 0.000 2.058 128 E HA -0.186 4.155 4.350 -0.016 0.000 0.194 128 E C 1.982 178.607 176.600 0.041 0.000 0.997 128 E CA 1.809 58.211 56.400 0.003 0.000 0.801 128 E CB -0.098 29.608 29.700 0.009 0.000 0.746 128 E HN 0.661 nan 8.360 nan 0.000 0.450 129 M N -0.209 119.417 119.600 0.043 0.000 2.213 129 M HA -0.090 4.380 4.480 -0.016 0.000 0.263 129 M C 2.152 178.499 176.300 0.079 0.000 1.062 129 M CA 0.855 56.189 55.300 0.057 0.000 1.105 129 M CB -0.774 31.850 32.600 0.040 0.000 1.385 129 M HN 0.275 nan 8.290 nan 0.000 0.417 130 L N 0.631 121.898 121.223 0.074 0.000 2.017 130 L HA -0.185 4.145 4.340 -0.016 0.000 0.208 130 L C 2.148 179.107 176.870 0.150 0.000 1.073 130 L CA 1.984 56.883 54.840 0.098 0.000 0.745 130 L CB -0.615 41.494 42.059 0.084 0.000 0.894 130 L HN 0.165 nan 8.230 nan 0.000 0.432 131 K N -0.480 120.002 120.400 0.136 0.000 2.057 131 K HA -0.166 4.144 4.320 -0.016 0.000 0.207 131 K C 2.106 178.925 176.600 0.365 0.000 1.049 131 K CA 1.648 58.090 56.287 0.259 0.000 0.931 131 K CB -0.174 32.337 32.500 0.019 0.000 0.714 131 K HN 0.317 nan 8.250 nan 0.000 0.440 132 K N 0.549 121.096 120.400 0.245 0.000 2.103 132 K HA -0.190 4.120 4.320 -0.016 0.000 0.207 132 K C 2.253 179.002 176.600 0.249 0.000 1.048 132 K CA 1.286 57.715 56.287 0.236 0.000 0.930 132 K CB -0.086 32.508 32.500 0.157 0.000 0.716 132 K HN 0.099 nan 8.250 nan 0.000 0.444 133 R N 1.271 121.897 120.500 0.210 0.000 2.073 133 R HA -0.055 4.276 4.340 -0.016 0.000 0.229 133 R C 2.175 178.640 176.300 0.275 0.000 1.120 133 R CA 1.009 57.233 56.100 0.206 0.000 0.967 133 R CB -0.177 30.201 30.300 0.130 0.000 0.862 133 R HN 0.080 nan 8.270 nan 0.000 0.436 134 I N 0.421 121.163 120.570 0.287 0.000 2.163 134 I HA -0.296 3.864 4.170 -0.016 0.000 0.243 134 I C 2.243 178.608 176.117 0.414 0.000 1.085 134 I CA 1.238 62.751 61.300 0.355 0.000 1.347 134 I CB -0.257 37.979 38.000 0.393 0.000 1.044 134 I HN 0.048 nan 8.210 nan 0.000 0.408 135 V N 0.415 120.528 119.914 0.332 0.000 2.255 135 V HA -0.365 3.746 4.120 -0.016 0.000 0.247 135 V C 2.551 178.800 176.094 0.257 0.000 1.051 135 V CA 2.309 64.746 62.300 0.228 0.000 1.018 135 V CB -1.009 30.930 31.823 0.195 0.000 0.641 135 V HN 0.527 nan 8.190 nan 0.000 0.445 136 H N -0.947 118.259 119.070 0.227 0.000 2.352 136 H HA -0.232 4.314 4.556 -0.016 0.000 0.299 136 H C 2.255 177.735 175.328 0.253 0.000 1.097 136 H CA 2.396 58.603 56.048 0.266 0.000 1.311 136 H CB -0.162 29.727 29.762 0.211 0.000 1.377 136 H HN 0.453 nan 8.280 nan 0.000 0.504 137 F N 0.500 120.521 119.950 0.119 0.000 2.075 137 F HA -0.209 4.310 4.527 -0.015 0.000 0.297 137 F C 2.010 177.640 175.800 -0.284 0.000 1.113 137 F CA 1.550 59.463 58.000 -0.144 0.000 1.218 137 F CB -0.810 37.953 39.000 -0.395 0.000 0.984 137 F HN 0.018 nan 8.300 nan 0.000 0.472 138 F N 0.745 120.628 119.950 -0.110 0.000 2.259 138 F HA -0.075 4.442 4.527 -0.017 0.000 0.298 138 F C 2.410 178.169 175.800 -0.068 0.000 1.088 138 F CA 1.146 59.051 58.000 -0.159 0.000 1.358 138 F CB -0.582 38.373 39.000 -0.074 0.000 1.040 138 F HN -0.037 nan 8.300 nan 0.000 0.505 139 E N -0.780 119.404 120.200 -0.026 0.000 2.268 139 E HA -0.150 4.190 4.350 -0.016 0.000 0.195 139 E C 1.412 177.668 176.600 -0.572 0.000 0.995 139 E CA 1.086 57.316 56.400 -0.285 0.000 0.836 139 E CB -0.166 29.295 29.700 -0.399 0.000 0.763 139 E HN 0.575 nan 8.360 nan 0.000 0.491 140 H N -1.816 117.128 119.070 -0.210 0.000 3.255 140 H HA 0.003 4.550 4.556 -0.016 0.000 0.256 140 H C 1.688 176.868 175.328 -0.248 0.000 1.049 140 H CA 0.220 56.119 56.048 -0.248 0.000 1.202 140 H CB 0.125 29.665 29.762 -0.369 0.000 1.497 140 H HN 0.215 nan 8.280 nan 0.000 0.503 141 Y N 2.154 122.123 120.300 -0.551 0.000 2.483 141 Y HA 0.025 4.566 4.550 -0.016 0.000 0.291 141 Y C 1.193 176.888 175.900 -0.341 0.000 1.143 141 Y CA 0.548 58.251 58.100 -0.662 0.000 1.289 141 Y CB -0.264 37.295 38.460 -1.502 0.000 0.983 141 Y HN -0.130 nan 8.280 nan 0.000 0.556 142 K N 0.163 120.222 120.400 -0.568 0.000 2.372 142 K HA 0.038 4.348 4.320 -0.016 0.000 0.200 142 K C 0.591 177.075 176.600 -0.192 0.000 1.022 142 K CA 0.307 56.324 56.287 -0.450 0.000 1.125 142 K CB 0.219 32.407 32.500 -0.520 0.000 0.855 142 K HN 0.168 nan 8.250 nan 0.000 0.524 143 D N 1.387 121.713 120.400 -0.124 0.000 2.190 143 D HA -0.159 4.472 4.640 -0.016 0.000 0.200 143 D C 1.305 177.584 176.300 -0.036 0.000 0.992 143 D CA 1.196 55.170 54.000 -0.044 0.000 0.854 143 D CB 0.175 40.981 40.800 0.009 0.000 0.936 143 D HN 0.236 nan 8.370 nan 0.000 0.462 144 L N -0.041 121.152 121.223 -0.050 0.000 2.607 144 L HA 0.188 4.518 4.340 -0.016 0.000 0.228 144 L C 0.729 177.576 176.870 -0.038 0.000 1.123 144 L CA -0.080 54.741 54.840 -0.033 0.000 0.890 144 L CB 0.251 42.297 42.059 -0.022 0.000 1.103 144 L HN -0.131 nan 8.230 nan 0.000 0.468 145 E N 1.993 122.157 120.200 -0.061 0.000 2.055 145 E HA 0.159 4.500 4.350 -0.016 0.000 0.274 145 E C -0.341 176.239 176.600 -0.034 0.000 0.949 145 E CA -0.463 55.901 56.400 -0.059 0.000 0.775 145 E CB 0.785 30.421 29.700 -0.108 0.000 1.097 145 E HN 0.030 nan 8.360 nan 0.000 0.404 146 K N 2.122 122.512 120.400 -0.016 0.000 2.448 146 K HA 0.104 4.415 4.320 -0.016 0.000 0.278 146 K C 0.836 177.441 176.600 0.008 0.000 1.009 146 K CA 1.284 57.572 56.287 0.002 0.000 0.995 146 K CB 0.568 33.069 32.500 0.002 0.000 0.917 146 K HN 0.847 nan 8.250 nan 0.000 0.481 147 G N 2.695 111.519 108.800 0.039 0.000 2.225 147 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.254 147 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.254 147 G C -0.323 174.605 174.900 0.047 0.000 0.988 147 G CA 0.107 45.237 45.100 0.049 0.000 0.625 147 G HN 0.532 nan 8.290 nan 0.000 0.527 148 K N 0.311 120.725 120.400 0.023 0.000 2.378 148 K HA 0.618 4.928 4.320 -0.016 0.000 0.252 148 K C -0.292 176.316 176.600 0.014 0.000 0.931 148 K CA -0.608 55.631 56.287 -0.080 0.000 0.794 148 K CB 2.136 34.548 32.500 -0.148 0.000 1.181 148 K HN 0.500 nan 8.250 nan 0.000 0.425 149 W N 0.089 121.320 121.300 -0.114 0.000 3.075 149 W HA 0.660 5.311 4.660 -0.015 0.000 0.334 149 W C -1.753 174.710 176.519 -0.094 0.000 1.243 149 W CA -0.969 56.303 57.345 -0.122 0.000 1.170 149 W CB 0.386 29.788 29.460 -0.098 0.000 1.452 149 W HN 0.155 nan 8.180 nan 0.000 0.572 150 V N 1.732 121.789 119.914 0.239 0.000 2.733 150 V HA 0.411 4.521 4.120 -0.016 0.000 0.306 150 V C -0.658 175.577 176.094 0.235 0.000 1.084 150 V CA -0.976 61.418 62.300 0.157 0.000 0.905 150 V CB 2.103 34.017 31.823 0.152 0.000 1.010 150 V HN 0.524 nan 8.190 nan 0.000 0.424 151 K N 2.665 123.206 120.400 0.236 0.000 2.345 151 K HA 0.722 5.032 4.320 -0.016 0.000 0.255 151 K C -1.126 175.493 176.600 0.033 0.000 0.934 151 K CA -0.747 55.615 56.287 0.124 0.000 0.801 151 K CB 2.662 35.258 32.500 0.160 0.000 1.137 151 K HN 0.435 nan 8.250 nan 0.000 0.424 152 V N 2.627 122.523 119.914 -0.030 0.000 2.530 152 V HA 0.036 4.147 4.120 -0.016 0.000 0.282 152 V C 1.311 177.347 176.094 -0.096 0.000 1.048 152 V CA 0.130 62.364 62.300 -0.110 0.000 0.997 152 V CB 1.105 32.829 31.823 -0.166 0.000 0.987 152 V HN 1.061 nan 8.190 nan 0.000 0.477 153 T N 0.691 115.174 114.554 -0.118 0.000 3.014 153 T HA 0.534 4.874 4.350 -0.016 0.000 0.250 153 T C 0.716 175.361 174.700 -0.092 0.000 1.060 153 T CA 0.527 62.582 62.100 -0.075 0.000 1.040 153 T CB 0.588 69.431 68.868 -0.042 0.000 0.971 153 T HN 1.284 nan 8.240 nan 0.000 0.497 154 G N -0.310 108.371 108.800 -0.199 0.000 2.350 154 G HA2 0.379 4.330 3.960 -0.016 0.000 0.276 154 G HA3 0.379 4.330 3.960 -0.016 0.000 0.276 154 G C -2.247 172.448 174.900 -0.342 0.000 1.313 154 G CA -1.039 43.949 45.100 -0.186 0.000 0.903 154 G HN 0.291 nan 8.290 nan 0.000 0.490 155 W N -0.323 120.983 121.300 0.010 0.000 2.781 155 W HA 0.700 5.349 4.660 -0.017 0.000 0.345 155 W C 0.418 176.940 176.519 0.004 0.000 1.085 155 W CA -0.106 57.242 57.345 0.005 0.000 1.198 155 W CB 2.395 31.862 29.460 0.011 0.000 1.423 155 W HN 0.922 nan 8.180 nan 0.000 0.532 156 G N 0.860 109.810 108.800 0.249 0.000 2.473 156 G HA2 0.520 4.471 3.960 -0.016 0.000 0.321 156 G HA3 0.520 4.471 3.960 -0.016 0.000 0.321 156 G C -0.940 174.037 174.900 0.129 0.000 1.200 156 G CA -0.691 44.495 45.100 0.144 0.000 0.963 156 G HN 0.451 nan 8.290 nan 0.000 0.483 157 D N -0.569 119.878 120.400 0.080 0.000 2.447 157 D HA 0.131 4.761 4.640 -0.016 0.000 0.265 157 D C 1.373 177.697 176.300 0.041 0.000 1.250 157 D CA -0.710 53.321 54.000 0.052 0.000 1.046 157 D CB 1.076 41.896 40.800 0.034 0.000 1.095 157 D HN 0.389 nan 8.370 nan 0.000 0.555 158 K N -0.757 119.657 120.400 0.024 0.000 2.057 158 K HA -0.113 4.197 4.320 -0.016 0.000 0.207 158 K C 1.876 178.486 176.600 0.017 0.000 1.049 158 K CA 1.118 57.415 56.287 0.017 0.000 0.931 158 K CB -0.312 32.192 32.500 0.007 0.000 0.714 158 K HN 0.274 nan 8.250 nan 0.000 0.440 159 V N 1.670 121.593 119.914 0.016 0.000 2.332 159 V HA -0.261 3.849 4.120 -0.016 0.000 0.248 159 V C 2.427 178.531 176.094 0.017 0.000 1.055 159 V CA 1.998 64.306 62.300 0.014 0.000 1.038 159 V CB -0.458 31.372 31.823 0.013 0.000 0.651 159 V HN 0.415 nan 8.190 nan 0.000 0.450 160 K N 0.018 120.431 120.400 0.023 0.000 2.057 160 K HA -0.179 4.132 4.320 -0.016 0.000 0.207 160 K C 2.233 178.848 176.600 0.023 0.000 1.049 160 K CA 1.515 57.816 56.287 0.025 0.000 0.931 160 K CB -0.311 32.209 32.500 0.034 0.000 0.714 160 K HN 0.431 nan 8.250 nan 0.000 0.440 161 A N 1.482 124.319 122.820 0.028 0.000 1.883 161 A HA -0.219 4.091 4.320 -0.016 0.000 0.217 161 A C 1.858 179.451 177.584 0.015 0.000 1.186 161 A CA 1.859 53.911 52.037 0.025 0.000 0.624 161 A CB -0.531 18.486 19.000 0.028 0.000 0.822 161 A HN 0.479 nan 8.150 nan 0.000 0.444 162 E N -0.805 119.402 120.200 0.012 0.000 2.110 162 E HA -0.160 4.180 4.350 -0.016 0.000 0.193 162 E C 2.293 178.897 176.600 0.006 0.000 0.988 162 E CA 1.718 58.122 56.400 0.007 0.000 0.804 162 E CB -0.335 29.369 29.700 0.005 0.000 0.745 162 E HN 0.871 nan 8.360 nan 0.000 0.458 163 T N -0.302 114.257 114.554 0.008 0.000 2.812 163 T HA -0.082 4.258 4.350 -0.016 0.000 0.264 163 T C 2.044 176.748 174.700 0.006 0.000 1.042 163 T CA 0.591 62.695 62.100 0.007 0.000 1.140 163 T CB -0.408 68.464 68.868 0.007 0.000 0.870 163 T HN 0.037 nan 8.240 nan 0.000 0.445 164 L N 0.239 121.467 121.223 0.008 0.000 2.042 164 L HA 0.016 4.346 4.340 -0.016 0.000 0.210 164 L C 2.779 179.653 176.870 0.007 0.000 1.076 164 L CA 1.389 56.234 54.840 0.008 0.000 0.749 164 L CB -0.571 41.494 42.059 0.010 0.000 0.893 164 L HN 0.275 nan 8.230 nan 0.000 0.432 165 I N -0.526 120.048 120.570 0.007 0.000 2.252 165 I HA -0.260 3.901 4.170 -0.016 0.000 0.245 165 I C 2.615 178.734 176.117 0.003 0.000 1.102 165 I CA 0.924 62.227 61.300 0.005 0.000 1.385 165 I CB -0.199 37.802 38.000 0.002 0.000 1.064 165 I HN 0.138 nan 8.210 nan 0.000 0.414 166 K N 1.448 121.849 120.400 0.002 0.000 2.057 166 K HA -0.183 4.128 4.320 -0.016 0.000 0.207 166 K C 1.878 178.478 176.600 -0.000 0.000 1.049 166 K CA 1.625 57.912 56.287 0.000 0.000 0.931 166 K CB -0.175 32.326 32.500 0.000 0.000 0.714 166 K HN 0.323 nan 8.250 nan 0.000 0.440 167 E N -1.205 118.996 120.200 0.001 0.000 2.110 167 E HA -0.112 4.229 4.350 -0.016 0.000 0.193 167 E C 1.942 178.542 176.600 -0.001 0.000 0.988 167 E CA 1.100 57.499 56.400 -0.000 0.000 0.804 167 E CB -0.207 29.494 29.700 0.000 0.000 0.745 167 E HN 0.532 nan 8.360 nan 0.000 0.458 168 G N 1.143 109.943 108.800 0.001 0.000 2.403 168 G HA2 -0.190 3.761 3.960 -0.016 0.000 0.216 168 G HA3 -0.190 3.761 3.960 -0.016 0.000 0.216 168 G C 1.587 176.487 174.900 0.000 0.000 1.154 168 G CA 0.288 45.389 45.100 0.001 0.000 0.784 168 G HN 0.106 nan 8.290 nan 0.000 0.538 169 I N 0.930 121.500 120.570 -0.000 0.000 2.252 169 I HA -0.077 4.083 4.170 -0.016 0.000 0.245 169 I C 1.745 177.859 176.117 -0.005 0.000 1.102 169 I CA 1.045 62.344 61.300 -0.002 0.000 1.385 169 I CB -0.037 37.961 38.000 -0.003 0.000 1.064 169 I HN 0.020 nan 8.210 nan 0.000 0.414 170 D N 0.125 120.522 120.400 -0.005 0.000 2.333 170 D HA 0.011 4.642 4.640 -0.016 0.000 0.208 170 D C 1.297 177.593 176.300 -0.007 0.000 0.984 170 D CA 0.252 54.248 54.000 -0.005 0.000 0.873 170 D CB 0.001 40.799 40.800 -0.004 0.000 0.935 170 D HN 0.193 nan 8.370 nan 0.000 0.521 171 R N 0.000 120.496 120.500 -0.007 0.000 2.786 171 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 171 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 171 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535