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 1gpo_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGNSVS IScRASQSLV NEDGNTYLFW YQQKSHESPR DATA SEQUENCE LLIKYASQSI SGIPSRFSGS GSGTDFTLSI NSVETEDLAV YFcQQITDWP DATA SEQUENCE FTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.283 176.300 -0.028 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 2 I N 1.063 121.614 120.570 -0.032 0.000 2.517 2 I HA 0.023 4.193 4.170 0.000 0.000 0.285 2 I C 0.871 176.975 176.117 -0.022 0.000 1.106 2 I CA 0.446 61.734 61.300 -0.020 0.000 1.402 2 I CB 0.350 38.336 38.000 -0.025 0.000 1.399 2 I HN 0.153 nan 8.210 nan 0.000 0.535 3 E N 7.533 127.731 120.200 -0.004 0.000 2.174 3 E HA 0.400 4.750 4.350 0.000 0.000 0.282 3 E C -1.179 175.431 176.600 0.016 0.000 0.992 3 E CA -0.649 55.755 56.400 0.006 0.000 0.803 3 E CB 1.052 30.761 29.700 0.015 0.000 1.090 3 E HN 0.502 nan 8.360 nan 0.000 0.396 4 L N 3.630 124.863 121.223 0.017 0.000 2.295 4 L HA 0.377 4.717 4.340 0.000 0.000 0.285 4 L C -0.126 176.777 176.870 0.056 0.000 1.035 4 L CA -0.509 54.345 54.840 0.024 0.000 0.806 4 L CB 1.855 43.907 42.059 -0.011 0.000 1.214 4 L HN 0.494 nan 8.230 nan 0.000 0.426 5 T N 2.721 117.317 114.554 0.069 0.000 2.809 5 T HA 0.353 4.703 4.350 0.000 0.000 0.284 5 T C -0.508 174.253 174.700 0.103 0.000 0.992 5 T CA -0.556 61.592 62.100 0.080 0.000 0.957 5 T CB 1.459 70.368 68.868 0.069 0.000 0.942 5 T HN 0.472 nan 8.240 nan 0.000 0.439 6 Q N 1.853 121.717 119.800 0.108 0.000 2.307 6 Q HA 0.672 5.012 4.340 0.000 0.000 0.262 6 Q C -0.782 175.279 176.000 0.101 0.000 0.961 6 Q CA -0.590 55.292 55.803 0.132 0.000 0.882 6 Q CB 1.870 30.696 28.738 0.147 0.000 1.264 6 Q HN 0.493 nan 8.270 nan 0.000 0.446 7 S N 2.583 118.344 115.700 0.103 0.000 2.549 7 S HA 0.633 5.103 4.470 0.000 0.000 0.280 7 S C -2.423 172.216 174.600 0.065 0.000 1.109 7 S CA -1.011 57.233 58.200 0.072 0.000 0.905 7 S CB 1.659 64.894 63.200 0.060 0.000 1.081 7 S HN 0.478 nan 8.310 nan 0.000 0.477 8 P HA 0.406 nan 4.420 nan 0.000 0.282 8 P C 0.420 177.743 177.300 0.038 0.000 1.287 8 P CA -0.451 62.671 63.100 0.037 0.000 0.792 8 P CB 0.626 32.341 31.700 0.025 0.000 1.163 9 A N 0.287 123.124 122.820 0.029 0.000 1.933 9 A HA 0.001 4.321 4.320 0.000 0.000 0.218 9 A C 0.979 178.574 177.584 0.020 0.000 1.175 9 A CA 1.557 53.607 52.037 0.023 0.000 0.628 9 A CB -1.043 17.967 19.000 0.015 0.000 0.814 9 A HN 0.634 nan 8.150 nan 0.000 0.444 10 T N -0.854 113.713 114.554 0.022 0.000 2.912 10 T HA 0.576 4.926 4.350 0.000 0.000 0.299 10 T C -1.541 173.177 174.700 0.030 0.000 1.052 10 T CA -0.358 61.759 62.100 0.028 0.000 0.996 10 T CB 1.692 70.575 68.868 0.025 0.000 1.070 10 T HN 0.072 nan 8.240 nan 0.000 0.465 11 L N 3.104 124.349 121.223 0.036 0.000 2.385 11 L HA 0.683 5.023 4.340 0.000 0.000 0.273 11 L C -0.263 176.630 176.870 0.040 0.000 0.990 11 L CA -0.328 54.528 54.840 0.027 0.000 0.821 11 L CB 2.026 44.091 42.059 0.009 0.000 1.279 11 L HN 0.813 nan 8.230 nan 0.000 0.412 12 S N 3.029 118.753 115.700 0.040 0.000 2.549 12 S HA 0.924 5.394 4.470 0.000 0.000 0.297 12 S C -0.637 173.983 174.600 0.034 0.000 1.115 12 S CA -0.797 57.438 58.200 0.059 0.000 1.059 12 S CB 2.186 65.439 63.200 0.088 0.000 1.046 12 S HN 0.594 nan 8.310 nan 0.000 0.506 13 V N 1.202 121.134 119.914 0.031 0.000 3.048 13 V HA 0.732 4.852 4.120 0.000 0.000 0.303 13 V C -0.515 175.579 176.094 -0.000 0.000 1.214 13 V CA -0.246 62.056 62.300 0.002 0.000 0.984 13 V CB 2.248 34.056 31.823 -0.026 0.000 1.054 13 V HN 1.274 nan 8.190 nan 0.000 0.430 14 T N 4.763 119.309 114.554 -0.013 0.000 2.837 14 T HA 0.675 5.025 4.350 0.000 0.000 0.285 14 T C -2.665 172.012 174.700 -0.038 0.000 0.984 14 T CA -1.733 60.352 62.100 -0.024 0.000 1.049 14 T CB 1.493 70.348 68.868 -0.021 0.000 0.947 14 T HN 0.590 nan 8.240 nan 0.000 0.472 15 P HA 0.236 nan 4.420 nan 0.000 0.266 15 P C 1.159 178.430 177.300 -0.048 0.000 1.186 15 P CA 1.367 64.438 63.100 -0.048 0.000 0.767 15 P CB 0.153 31.824 31.700 -0.047 0.000 0.820 16 G N 1.509 110.275 108.800 -0.056 0.000 2.336 16 G HA2 -0.242 3.718 3.960 0.000 0.000 0.233 16 G HA3 -0.242 3.718 3.960 0.000 0.000 0.233 16 G C 0.390 175.253 174.900 -0.060 0.000 1.053 16 G CA -0.144 44.923 45.100 -0.055 0.000 0.625 16 G HN 0.600 nan 8.290 nan 0.000 0.511 17 N N 0.422 119.087 118.700 -0.059 0.000 2.379 17 N HA 0.514 5.254 4.740 0.000 0.000 0.260 17 N C 0.080 175.539 175.510 -0.085 0.000 1.254 17 N CA 0.420 53.433 53.050 -0.062 0.000 0.958 17 N CB 1.023 39.481 38.487 -0.048 0.000 1.208 17 N HN 0.408 nan 8.380 nan 0.000 0.532 18 S N 0.098 115.746 115.700 -0.087 0.000 2.549 18 S HA 0.620 5.090 4.470 0.000 0.000 0.297 18 S C -0.545 173.988 174.600 -0.112 0.000 1.115 18 S CA -0.674 57.458 58.200 -0.114 0.000 1.059 18 S CB 0.835 63.972 63.200 -0.106 0.000 1.046 18 S HN 0.344 nan 8.310 nan 0.000 0.506 19 V N 0.429 120.255 119.914 -0.147 0.000 3.102 19 V HA 0.937 5.057 4.120 0.000 0.000 0.312 19 V C -0.340 175.651 176.094 -0.172 0.000 1.135 19 V CA -0.765 61.449 62.300 -0.143 0.000 1.022 19 V CB 1.467 33.197 31.823 -0.154 0.000 1.056 19 V HN 0.877 nan 8.190 nan 0.000 0.436 20 S N 1.572 117.184 115.700 -0.148 0.000 2.720 20 S HA 0.730 5.200 4.470 0.000 0.000 0.278 20 S C -0.939 173.581 174.600 -0.133 0.000 1.172 20 S CA -0.547 57.558 58.200 -0.157 0.000 1.019 20 S CB 0.646 63.784 63.200 -0.104 0.000 1.049 20 S HN 0.714 nan 8.310 nan 0.000 0.483 21 I N 3.069 123.523 120.570 -0.193 0.000 2.488 21 I HA 0.480 4.650 4.170 0.000 0.000 0.299 21 I C 0.475 176.609 176.117 0.028 0.000 0.984 21 I CA -0.546 60.696 61.300 -0.098 0.000 1.250 21 I CB 1.932 39.839 38.000 -0.154 0.000 1.389 21 I HN 0.528 nan 8.210 nan 0.000 0.488 22 S N 4.472 120.272 115.700 0.166 0.000 2.549 22 S HA 0.579 5.049 4.470 0.000 0.000 0.297 22 S C -1.031 173.808 174.600 0.398 0.000 1.115 22 S CA -0.462 57.896 58.200 0.264 0.000 1.059 22 S CB 1.470 64.763 63.200 0.156 0.000 1.046 22 S HN 0.781 nan 8.310 nan 0.000 0.506 23 c N 5.620 124.481 118.600 0.435 0.000 2.522 23 c HA 0.634 5.204 4.570 0.000 0.000 0.344 23 c C -0.825 173.444 174.090 0.299 0.000 1.104 23 c CA -0.549 55.968 56.329 0.313 0.000 1.317 23 c CB -0.199 42.399 42.510 0.146 0.000 1.896 23 c HN 1.042 nan 8.230 nan 0.000 0.443 24 R N 3.947 124.567 120.500 0.200 0.000 2.445 24 R HA 0.754 5.094 4.340 0.000 0.000 0.308 24 R C -0.249 176.137 176.300 0.144 0.000 0.961 24 R CA -0.247 55.963 56.100 0.183 0.000 0.862 24 R CB 1.900 32.272 30.300 0.120 0.000 1.144 24 R HN 0.797 nan 8.270 nan 0.000 0.447 25 A N 1.015 123.936 122.820 0.168 0.000 2.312 25 A HA 0.272 4.592 4.320 0.000 0.000 0.328 25 A C 1.028 178.660 177.584 0.080 0.000 1.158 25 A CA -0.635 51.468 52.037 0.110 0.000 0.821 25 A CB 1.062 20.142 19.000 0.133 0.000 1.170 25 A HN 0.870 nan 8.150 nan 0.000 0.490 26 S N 0.476 116.207 115.700 0.052 0.000 2.507 26 S HA 0.007 4.477 4.470 0.000 0.000 0.235 26 S C 0.550 175.174 174.600 0.040 0.000 0.988 26 S CA 1.078 59.301 58.200 0.040 0.000 0.944 26 S CB -0.548 62.668 63.200 0.027 0.000 0.762 26 S HN 1.010 nan 8.310 nan 0.000 0.526 27 Q N -0.831 118.998 119.800 0.049 0.000 2.633 27 Q HA 0.527 4.867 4.340 0.000 0.000 0.289 27 Q C -1.094 174.948 176.000 0.070 0.000 0.940 27 Q CA -0.844 54.989 55.803 0.049 0.000 0.785 27 Q CB 0.785 29.545 28.738 0.037 0.000 1.467 27 Q HN -0.038 nan 8.270 nan 0.000 0.401 28 S N 0.231 115.973 115.700 0.069 0.000 2.558 28 S HA 0.123 4.593 4.470 0.000 0.000 0.291 28 S C 0.543 175.206 174.600 0.105 0.000 1.306 28 S CA -0.094 58.161 58.200 0.091 0.000 1.056 28 S CB 0.016 63.257 63.200 0.068 0.000 0.836 28 S HN 0.515 nan 8.310 nan 0.000 0.504 29 L N 4.456 125.775 121.223 0.160 0.000 2.769 29 L HA 0.232 4.572 4.340 0.000 0.000 0.240 29 L C -0.469 176.486 176.870 0.141 0.000 1.163 29 L CA -0.269 54.653 54.840 0.136 0.000 0.962 29 L CB 0.258 42.395 42.059 0.130 0.000 1.258 29 L HN 0.414 nan 8.230 nan 0.000 0.513 30 V N -0.076 119.915 119.914 0.128 0.000 2.383 30 V HA 0.288 4.408 4.120 0.000 0.000 0.275 30 V C 0.188 176.341 176.094 0.099 0.000 1.036 30 V CA -1.050 61.316 62.300 0.109 0.000 0.889 30 V CB 0.526 32.398 31.823 0.082 0.000 0.985 30 V HN 0.305 nan 8.190 nan 0.000 0.459 31 N N 2.923 121.695 118.700 0.121 0.000 2.364 31 N HA 0.092 4.832 4.740 0.000 0.000 0.264 31 N C 1.020 176.576 175.510 0.077 0.000 1.263 31 N CA -0.363 52.748 53.050 0.102 0.000 0.959 31 N CB 0.788 39.349 38.487 0.123 0.000 1.204 31 N HN 0.774 nan 8.380 nan 0.000 0.550 32 E N -0.236 120.000 120.200 0.060 0.000 2.172 32 E HA -0.355 3.995 4.350 0.000 0.000 0.213 32 E C 0.538 177.165 176.600 0.044 0.000 1.051 32 E CA 2.545 58.972 56.400 0.045 0.000 0.860 32 E CB -0.149 29.573 29.700 0.037 0.000 0.755 32 E HN 0.748 nan 8.360 nan 0.000 0.462 33 D N -1.589 118.845 120.400 0.055 0.000 2.162 33 D HA 0.008 4.648 4.640 0.000 0.000 0.203 33 D C 1.301 177.628 176.300 0.045 0.000 0.967 33 D CA 1.112 55.140 54.000 0.048 0.000 0.840 33 D CB -0.372 40.461 40.800 0.055 0.000 0.972 33 D HN 0.374 nan 8.370 nan 0.000 0.482 34 G N 0.102 108.939 108.800 0.062 0.000 2.309 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.183 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.183 34 G C -0.871 174.046 174.900 0.029 0.000 1.063 34 G CA -0.415 44.714 45.100 0.048 0.000 0.768 34 G HN 0.431 nan 8.290 nan 0.000 0.490 35 N N 0.690 119.418 118.700 0.047 0.000 2.408 35 N HA 0.500 5.240 4.740 0.000 0.000 0.280 35 N C -0.370 175.057 175.510 -0.139 0.000 1.002 35 N CA -0.510 52.483 53.050 -0.096 0.000 0.907 35 N CB 1.151 39.584 38.487 -0.091 0.000 1.161 35 N HN 0.097 nan 8.380 nan 0.000 0.488 36 T N 2.459 116.916 114.554 -0.162 0.000 2.747 36 T HA 0.126 4.476 4.350 0.000 0.000 0.301 36 T C -0.389 174.221 174.700 -0.151 0.000 0.952 36 T CA -0.084 61.991 62.100 -0.041 0.000 0.983 36 T CB -0.237 68.711 68.868 0.133 0.000 0.930 36 T HN 0.334 nan 8.240 nan 0.000 0.494 37 Y N 3.782 124.107 120.300 0.042 0.000 2.736 37 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 37 Y C 0.192 175.890 175.900 -0.336 0.000 1.301 37 Y CA -0.885 57.170 58.100 -0.075 0.000 1.676 37 Y CB 0.196 38.526 38.460 -0.217 0.000 1.725 37 Y HN 0.362 nan 8.280 nan 0.000 0.466 38 L N 3.934 125.059 121.223 -0.164 0.000 2.372 38 L HA 0.523 4.863 4.340 0.000 0.000 0.274 38 L C -1.794 175.050 176.870 -0.043 0.000 0.988 38 L CA -0.483 54.124 54.840 -0.388 0.000 0.833 38 L CB 0.761 42.312 42.059 -0.848 0.000 1.236 38 L HN 0.142 nan 8.230 nan 0.000 0.410 39 F N 3.162 122.825 119.950 -0.478 0.000 2.507 39 F HA 0.501 5.028 4.527 0.000 0.000 0.327 39 F C -0.389 175.107 175.800 -0.508 0.000 1.068 39 F CA -1.447 56.282 58.000 -0.452 0.000 0.965 39 F CB 1.570 40.281 39.000 -0.482 0.000 1.192 39 F HN 0.413 nan 8.300 nan 0.000 0.476 40 W N 1.670 122.894 121.300 -0.127 0.000 2.632 40 W HA 0.606 5.266 4.660 0.000 0.000 0.328 40 W C -1.337 175.105 176.519 -0.128 0.000 1.044 40 W CA -0.491 56.849 57.345 -0.009 0.000 1.225 40 W CB 1.446 30.938 29.460 0.053 0.000 1.396 40 W HN 0.273 nan 8.180 nan 0.000 0.499 41 Y N 0.964 121.549 120.300 0.475 0.000 2.536 41 Y HA 0.374 4.924 4.550 0.000 0.000 0.347 41 Y C -0.156 175.898 175.900 0.257 0.000 1.000 41 Y CA -1.365 56.920 58.100 0.309 0.000 1.051 41 Y CB 2.192 40.823 38.460 0.285 0.000 1.259 41 Y HN 0.281 nan 8.280 nan 0.000 0.468 42 Q N 2.480 122.414 119.800 0.224 0.000 2.322 42 Q HA 0.346 4.686 4.340 0.000 0.000 0.265 42 Q C -1.510 174.447 176.000 -0.073 0.000 0.985 42 Q CA -0.847 54.863 55.803 -0.155 0.000 0.849 42 Q CB 1.715 30.337 28.738 -0.193 0.000 1.274 42 Q HN 0.793 nan 8.270 nan 0.000 0.449 43 Q N 4.068 123.792 119.800 -0.126 0.000 2.381 43 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 43 Q C -1.252 174.700 176.000 -0.081 0.000 1.030 43 Q CA -0.452 55.339 55.803 -0.021 0.000 0.772 43 Q CB 1.156 29.986 28.738 0.153 0.000 1.232 43 Q HN 0.504 nan 8.270 nan 0.000 0.476 44 K N 1.292 121.651 120.400 -0.067 0.000 2.126 44 K HA 0.289 4.609 4.320 0.000 0.000 0.257 44 K C -0.083 176.471 176.600 -0.077 0.000 1.007 44 K CA -0.466 55.782 56.287 -0.064 0.000 0.928 44 K CB 1.055 33.535 32.500 -0.035 0.000 1.013 44 K HN 0.471 nan 8.250 nan 0.000 0.473 45 S N 1.492 117.124 115.700 -0.114 0.000 2.593 45 S HA -0.056 4.414 4.470 0.000 0.000 0.300 45 S C -0.284 174.196 174.600 -0.201 0.000 1.267 45 S CA 0.426 58.471 58.200 -0.259 0.000 1.065 45 S CB -0.428 62.606 63.200 -0.276 0.000 0.807 45 S HN 0.756 nan 8.310 nan 0.000 0.499 46 H N 0.217 119.285 119.070 -0.004 0.000 2.741 46 H HA -0.160 4.396 4.556 0.000 0.000 0.305 46 H C 0.087 175.406 175.328 -0.014 0.000 1.169 46 H CA 1.168 57.210 56.048 -0.009 0.000 1.144 46 H CB -1.262 28.495 29.762 -0.009 0.000 1.397 46 H HN 0.606 nan 8.280 nan 0.000 0.409 47 E N -0.053 120.168 120.200 0.035 0.000 2.433 47 E HA 0.487 4.837 4.350 0.000 0.000 0.273 47 E C -0.223 176.370 176.600 -0.013 0.000 0.950 47 E CA -0.541 55.868 56.400 0.016 0.000 0.796 47 E CB 1.934 31.638 29.700 0.006 0.000 1.330 47 E HN 0.217 nan 8.360 nan 0.000 0.455 48 S N 0.454 116.142 115.700 -0.020 0.000 2.646 48 S HA 0.496 4.966 4.470 0.000 0.000 0.276 48 S C -2.483 172.088 174.600 -0.047 0.000 1.222 48 S CA -1.285 56.884 58.200 -0.052 0.000 1.014 48 S CB 0.866 64.040 63.200 -0.045 0.000 0.991 48 S HN 0.140 nan 8.310 nan 0.000 0.533 49 P HA 0.196 nan 4.420 nan 0.000 0.268 49 P C -0.670 176.673 177.300 0.070 0.000 1.208 49 P CA -0.122 62.950 63.100 -0.048 0.000 0.777 49 P CB 0.343 31.870 31.700 -0.287 0.000 0.875 50 R N 2.917 123.525 120.500 0.179 0.000 2.476 50 R HA 0.375 4.715 4.340 0.000 0.000 0.305 50 R C -1.084 175.383 176.300 0.277 0.000 0.965 50 R CA -1.026 55.181 56.100 0.178 0.000 0.867 50 R CB 0.628 30.960 30.300 0.055 0.000 1.176 50 R HN 0.307 nan 8.270 nan 0.000 0.447 51 L N 5.523 126.903 121.223 0.262 0.000 2.513 51 L HA 0.068 4.408 4.340 0.000 0.000 0.272 51 L C 0.112 176.898 176.870 -0.140 0.000 1.187 51 L CA 0.747 55.548 54.840 -0.065 0.000 0.895 51 L CB 0.657 42.637 42.059 -0.131 0.000 1.147 51 L HN 0.854 nan 8.230 nan 0.000 0.483 52 L N 5.067 126.179 121.223 -0.185 0.000 2.435 52 L HA 0.289 4.629 4.340 0.000 0.000 0.195 52 L C -0.003 176.770 176.870 -0.162 0.000 1.072 52 L CA 0.025 54.761 54.840 -0.174 0.000 0.833 52 L CB 0.159 42.130 42.059 -0.147 0.000 1.081 52 L HN 0.423 nan 8.230 nan 0.000 0.485 53 I N 0.329 120.819 120.570 -0.133 0.000 2.545 53 I HA 0.320 4.490 4.170 0.000 0.000 0.292 53 I C -0.497 175.409 176.117 -0.352 0.000 1.040 53 I CA -0.408 60.822 61.300 -0.116 0.000 1.068 53 I CB 1.963 40.033 38.000 0.116 0.000 1.251 53 I HN 0.048 nan 8.210 nan 0.000 0.424 54 K N 4.584 124.694 120.400 -0.482 0.000 2.207 54 K HA 0.453 4.773 4.320 0.000 0.000 0.255 54 K C -1.181 175.131 176.600 -0.480 0.000 0.941 54 K CA -0.550 55.124 56.287 -1.022 0.000 0.825 54 K CB 1.423 33.228 32.500 -1.159 0.000 1.119 54 K HN 0.392 nan 8.250 nan 0.000 0.430 55 Y N 0.882 121.149 120.300 -0.055 0.000 3.168 55 Y HA -0.344 4.206 4.550 0.000 0.000 0.207 55 Y C 0.738 176.660 175.900 0.037 0.000 1.280 55 Y CA 0.657 58.768 58.100 0.017 0.000 1.235 55 Y CB -2.750 35.650 38.460 -0.100 0.000 1.370 55 Y HN 0.898 nan 8.280 nan 0.000 0.537 56 A N -1.594 121.336 122.820 0.183 0.000 3.292 56 A HA -0.360 3.960 4.320 0.000 0.000 0.241 56 A C 1.685 179.433 177.584 0.274 0.000 0.569 56 A CA 2.948 55.143 52.037 0.263 0.000 1.149 56 A CB -2.021 17.187 19.000 0.346 0.000 1.321 56 A HN 1.897 nan 8.150 nan 0.000 0.679 57 S N -2.054 113.755 115.700 0.181 0.000 2.800 57 S HA 0.400 4.871 4.470 0.000 0.000 0.266 57 S C -0.032 174.618 174.600 0.082 0.000 1.029 57 S CA 0.798 59.077 58.200 0.131 0.000 1.302 57 S CB -0.108 63.161 63.200 0.116 0.000 1.212 57 S HN 0.923 nan 8.310 nan 0.000 0.683 58 Q N 3.144 122.989 119.800 0.075 0.000 2.294 58 Q HA 0.491 4.831 4.340 0.000 0.000 0.257 58 Q C -0.046 175.947 176.000 -0.012 0.000 0.955 58 Q CA -0.269 55.565 55.803 0.052 0.000 0.936 58 Q CB 0.959 29.775 28.738 0.130 0.000 1.188 58 Q HN 0.579 nan 8.270 nan 0.000 0.420 59 S N 3.790 119.488 115.700 -0.004 0.000 2.592 59 S HA 0.381 4.851 4.470 0.000 0.000 0.271 59 S C 0.028 174.599 174.600 -0.049 0.000 1.326 59 S CA -0.742 57.443 58.200 -0.024 0.000 1.024 59 S CB 0.738 63.940 63.200 0.004 0.000 0.921 59 S HN 0.522 nan 8.310 nan 0.000 0.527 60 I N 2.306 122.833 120.570 -0.070 0.000 2.359 60 I HA 0.321 4.491 4.170 0.000 0.000 0.294 60 I C 0.553 176.645 176.117 -0.042 0.000 0.987 60 I CA -0.715 60.539 61.300 -0.077 0.000 1.225 60 I CB 1.141 39.070 38.000 -0.118 0.000 1.366 60 I HN 0.745 nan 8.210 nan 0.000 0.466 61 S N 4.086 119.769 115.700 -0.027 0.000 2.552 61 S HA 0.366 4.836 4.470 0.000 0.000 0.289 61 S C 1.192 175.784 174.600 -0.012 0.000 1.304 61 S CA 0.531 58.724 58.200 -0.012 0.000 1.063 61 S CB 0.559 63.755 63.200 -0.005 0.000 0.848 61 S HN 1.100 nan 8.310 nan 0.000 0.499 62 G N 1.763 110.562 108.800 -0.002 0.000 2.195 62 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 62 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 62 G C 0.029 174.929 174.900 0.001 0.000 0.984 62 G CA -0.371 44.730 45.100 0.001 0.000 0.633 62 G HN 0.573 nan 8.290 nan 0.000 0.525 63 I N 2.122 122.688 120.570 -0.007 0.000 2.331 63 I HA 0.329 4.499 4.170 0.000 0.000 0.292 63 I C -1.642 174.516 176.117 0.069 0.000 0.998 63 I CA -2.564 58.729 61.300 -0.012 0.000 1.267 63 I CB 0.700 38.654 38.000 -0.077 0.000 1.386 63 I HN -0.121 nan 8.210 nan 0.000 0.476 64 P HA 0.080 nan 4.420 nan 0.000 0.266 64 P C 0.703 178.133 177.300 0.216 0.000 1.193 64 P CA 0.083 63.298 63.100 0.193 0.000 0.770 64 P CB 0.504 32.362 31.700 0.263 0.000 0.836 65 S N 1.965 117.730 115.700 0.109 0.000 2.500 65 S HA -0.157 4.313 4.470 0.000 0.000 0.239 65 S C 1.480 176.100 174.600 0.033 0.000 0.989 65 S CA 0.773 59.014 58.200 0.069 0.000 0.951 65 S CB -0.544 62.674 63.200 0.029 0.000 0.759 65 S HN 0.590 nan 8.310 nan 0.000 0.523 66 R N 0.391 120.882 120.500 -0.015 0.000 2.285 66 R HA 0.079 4.419 4.340 0.000 0.000 0.213 66 R C -0.423 175.701 176.300 -0.294 0.000 1.068 66 R CA 0.541 56.529 56.100 -0.186 0.000 1.004 66 R CB -0.456 29.669 30.300 -0.292 0.000 0.873 66 R HN 0.275 nan 8.270 nan 0.000 0.467 67 F N 1.648 121.565 119.950 -0.055 0.000 2.404 67 F HA 0.377 4.904 4.527 0.000 0.000 0.339 67 F C 0.392 176.146 175.800 -0.077 0.000 1.105 67 F CA -0.376 57.577 58.000 -0.078 0.000 1.087 67 F CB 1.851 40.824 39.000 -0.046 0.000 1.143 67 F HN 0.085 nan 8.300 nan 0.000 0.491 68 S N 1.145 116.888 115.700 0.071 0.000 2.570 68 S HA 0.899 5.369 4.470 0.000 0.000 0.270 68 S C -0.859 173.718 174.600 -0.038 0.000 1.149 68 S CA -0.809 57.402 58.200 0.018 0.000 0.837 68 S CB 1.619 64.815 63.200 -0.007 0.000 1.124 68 S HN 0.961 nan 8.310 nan 0.000 0.465 69 G N -0.203 108.601 108.800 0.007 0.000 2.533 69 G HA2 0.747 4.707 3.960 0.000 0.000 0.304 69 G HA3 0.747 4.707 3.960 0.000 0.000 0.304 69 G C -1.172 173.788 174.900 0.100 0.000 1.263 69 G CA -0.700 44.420 45.100 0.033 0.000 0.964 69 G HN 1.117 nan 8.290 nan 0.000 0.479 70 S N -1.057 114.737 115.700 0.158 0.000 2.550 70 S HA 0.908 5.378 4.470 0.000 0.000 0.270 70 S C -0.262 174.471 174.600 0.221 0.000 1.145 70 S CA 0.530 58.815 58.200 0.141 0.000 0.852 70 S CB 1.528 64.764 63.200 0.060 0.000 1.119 70 S HN 2.494 nan 8.310 nan 0.000 0.465 71 G N 1.313 110.193 108.800 0.133 0.000 2.326 71 G HA2 0.457 4.417 3.960 0.000 0.000 0.413 71 G HA3 0.457 4.417 3.960 0.000 0.000 0.413 71 G C -0.840 173.984 174.900 -0.126 0.000 1.444 71 G CA 0.120 45.199 45.100 -0.034 0.000 1.002 71 G HN 1.973 nan 8.290 nan 0.000 0.649 72 S N -1.181 114.170 115.700 -0.583 0.000 2.636 72 S HA 0.944 5.414 4.470 0.000 0.000 0.266 72 S C 1.104 175.418 174.600 -0.477 0.000 1.147 72 S CA 0.645 58.652 58.200 -0.321 0.000 0.815 72 S CB 1.152 64.300 63.200 -0.087 0.000 1.119 72 S HN 2.988 nan 8.310 nan 0.000 0.470 73 G N 1.518 110.253 108.800 -0.109 0.000 2.620 73 G HA2 -0.348 3.612 3.960 0.000 0.000 0.315 73 G HA3 -0.348 3.612 3.960 0.000 0.000 0.315 73 G C 0.812 175.719 174.900 0.013 0.000 1.179 73 G CA 1.854 46.929 45.100 -0.042 0.000 0.971 73 G HN 2.328 nan 8.290 nan 0.000 0.544 74 T N -2.234 112.273 114.554 -0.077 0.000 3.132 74 T HA 0.480 4.830 4.350 0.000 0.000 0.274 74 T C -0.170 174.517 174.700 -0.022 0.000 1.011 74 T CA 0.868 63.005 62.100 0.061 0.000 0.899 74 T CB 0.526 69.430 68.868 0.060 0.000 1.089 74 T HN 0.499 nan 8.240 nan 0.000 0.543 75 D N 1.135 121.289 120.400 -0.409 0.000 2.542 75 D HA 0.482 5.122 4.640 0.000 0.000 0.252 75 D C -1.311 174.680 176.300 -0.514 0.000 1.222 75 D CA -0.261 53.579 54.000 -0.267 0.000 0.895 75 D CB 1.537 42.245 40.800 -0.153 0.000 1.207 75 D HN 0.220 nan 8.370 nan 0.000 0.558 76 F N 0.359 120.402 119.950 0.156 0.000 2.603 76 F HA 0.575 5.102 4.527 0.000 0.000 0.317 76 F C 0.582 176.599 175.800 0.363 0.000 1.066 76 F CA -0.713 57.441 58.000 0.256 0.000 0.941 76 F CB 2.296 41.475 39.000 0.298 0.000 1.291 76 F HN 0.050 nan 8.300 nan 0.000 0.472 77 T N -0.216 114.643 114.554 0.509 0.000 2.923 77 T HA 0.687 5.037 4.350 0.000 0.000 0.311 77 T C -1.875 172.702 174.700 -0.205 0.000 1.183 77 T CA -0.733 61.484 62.100 0.196 0.000 1.020 77 T CB 1.798 70.694 68.868 0.048 0.000 1.165 77 T HN 0.672 nan 8.240 nan 0.000 0.482 78 L N 1.477 122.252 121.223 -0.747 0.000 2.329 78 L HA 0.847 5.187 4.340 0.000 0.000 0.279 78 L C -0.749 175.832 176.870 -0.482 0.000 1.014 78 L CA -0.006 54.286 54.840 -0.914 0.000 0.814 78 L CB 2.067 43.204 42.059 -1.536 0.000 1.257 78 L HN 0.910 nan 8.230 nan 0.000 0.424 79 S N 5.447 120.956 115.700 -0.319 0.000 2.521 79 S HA 0.713 5.183 4.470 0.000 0.000 0.295 79 S C -0.742 173.696 174.600 -0.270 0.000 1.098 79 S CA -0.403 57.645 58.200 -0.253 0.000 0.999 79 S CB 1.378 64.474 63.200 -0.173 0.000 1.034 79 S HN 0.507 nan 8.310 nan 0.000 0.483 80 I N 3.527 123.895 120.570 -0.335 0.000 2.411 80 I HA 0.305 4.475 4.170 0.000 0.000 0.284 80 I C -0.436 175.480 176.117 -0.334 0.000 1.012 80 I CA -0.865 60.146 61.300 -0.481 0.000 1.119 80 I CB 1.288 38.913 38.000 -0.625 0.000 1.261 80 I HN 0.608 nan 8.210 nan 0.000 0.448 81 N N 3.036 121.569 118.700 -0.279 0.000 2.513 81 N HA 0.273 5.013 4.740 0.000 0.000 0.274 81 N C -0.014 175.381 175.510 -0.192 0.000 1.189 81 N CA -0.486 52.450 53.050 -0.191 0.000 0.975 81 N CB 1.118 39.523 38.487 -0.137 0.000 1.157 81 N HN 0.485 nan 8.380 nan 0.000 0.465 82 S N -1.178 114.437 115.700 -0.141 0.000 3.608 82 S HA -0.129 4.341 4.470 0.000 0.000 0.382 82 S C -0.184 174.334 174.600 -0.136 0.000 0.945 82 S CA 0.239 58.368 58.200 -0.118 0.000 1.256 82 S CB -1.790 61.352 63.200 -0.097 0.000 0.913 82 S HN 0.562 nan 8.310 nan 0.000 0.518 83 V N 2.270 122.099 119.914 -0.142 0.000 2.539 83 V HA -0.035 4.085 4.120 0.000 0.000 0.300 83 V C 1.125 177.170 176.094 -0.081 0.000 1.019 83 V CA 0.586 62.806 62.300 -0.134 0.000 1.160 83 V CB 0.244 32.000 31.823 -0.111 0.000 0.901 83 V HN 0.462 nan 8.190 nan 0.000 0.481 84 E N 3.259 123.422 120.200 -0.062 0.000 2.280 84 E HA 0.220 4.570 4.350 0.000 0.000 0.264 84 E C 1.369 177.965 176.600 -0.007 0.000 1.064 84 E CA 0.245 56.630 56.400 -0.027 0.000 0.900 84 E CB 0.984 30.682 29.700 -0.004 0.000 1.123 84 E HN 0.812 nan 8.360 nan 0.000 0.418 85 T N -1.484 113.065 114.554 -0.010 0.000 2.833 85 T HA -0.212 4.138 4.350 0.000 0.000 0.269 85 T C 1.282 175.990 174.700 0.014 0.000 1.054 85 T CA 1.553 63.647 62.100 -0.009 0.000 1.135 85 T CB -0.244 68.609 68.868 -0.026 0.000 0.869 85 T HN 0.623 nan 8.240 nan 0.000 0.466 86 E N 1.294 121.511 120.200 0.028 0.000 2.516 86 E HA -0.053 4.297 4.350 0.000 0.000 0.199 86 E C 0.634 177.295 176.600 0.101 0.000 1.069 86 E CA 0.592 57.022 56.400 0.050 0.000 0.876 86 E CB -0.228 29.502 29.700 0.050 0.000 0.843 86 E HN 0.364 nan 8.360 nan 0.000 0.530 87 D N 0.723 121.199 120.400 0.126 0.000 2.328 87 D HA 0.050 4.690 4.640 0.000 0.000 0.221 87 D C -0.026 176.425 176.300 0.251 0.000 1.072 87 D CA -0.124 54.023 54.000 0.244 0.000 0.850 87 D CB 0.106 41.027 40.800 0.202 0.000 0.922 87 D HN 0.194 nan 8.370 nan 0.000 0.516 88 L N 1.150 122.453 121.223 0.134 0.000 2.562 88 L HA 0.340 4.680 4.340 0.000 0.000 0.271 88 L C -0.029 176.882 176.870 0.069 0.000 1.167 88 L CA 0.312 55.213 54.840 0.102 0.000 0.917 88 L CB -0.288 41.791 42.059 0.035 0.000 1.187 88 L HN 0.064 nan 8.230 nan 0.000 0.482 89 A N 3.566 126.432 122.820 0.075 0.000 2.410 89 A HA 0.627 4.947 4.320 0.000 0.000 0.300 89 A C -1.629 175.891 177.584 -0.107 0.000 1.077 89 A CA -0.476 51.507 52.037 -0.089 0.000 0.610 89 A CB 0.438 19.270 19.000 -0.279 0.000 1.371 89 A HN 0.333 nan 8.150 nan 0.000 0.510 90 V N 0.704 120.484 119.914 -0.224 0.000 2.435 90 V HA 0.548 4.668 4.120 0.000 0.000 0.290 90 V C -1.249 174.590 176.094 -0.425 0.000 1.030 90 V CA -0.237 61.917 62.300 -0.243 0.000 0.881 90 V CB 0.920 32.573 31.823 -0.283 0.000 0.983 90 V HN 0.657 nan 8.190 nan 0.000 0.445 91 Y N 4.109 124.304 120.300 -0.175 0.000 2.341 91 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 91 Y C -0.332 175.540 175.900 -0.048 0.000 1.014 91 Y CA -0.671 57.456 58.100 0.044 0.000 1.111 91 Y CB 1.528 40.082 38.460 0.156 0.000 1.194 91 Y HN 0.495 nan 8.280 nan 0.000 0.462 92 F N 1.962 122.193 119.950 0.469 0.000 2.532 92 F HA 0.599 5.126 4.527 0.000 0.000 0.321 92 F C -0.123 175.872 175.800 0.324 0.000 1.089 92 F CA -1.188 57.035 58.000 0.372 0.000 0.926 92 F CB 1.276 40.443 39.000 0.279 0.000 1.168 92 F HN 0.529 nan 8.300 nan 0.000 0.459 93 c N 1.434 120.134 118.600 0.166 0.000 2.365 93 c HA 0.849 5.419 4.570 0.000 0.000 0.349 93 c C -0.631 173.393 174.090 -0.109 0.000 1.191 93 c CA -0.622 55.444 56.329 -0.439 0.000 2.114 93 c CB 1.245 43.128 42.510 -1.046 0.000 2.367 93 c HN 0.909 nan 8.230 nan 0.000 0.530 94 Q N 1.375 121.006 119.800 -0.281 0.000 2.345 94 Q HA 0.517 4.857 4.340 0.000 0.000 0.275 94 Q C -1.593 174.092 176.000 -0.526 0.000 1.063 94 Q CA -0.140 55.424 55.803 -0.397 0.000 0.819 94 Q CB 2.205 30.662 28.738 -0.469 0.000 1.356 94 Q HN 0.939 nan 8.270 nan 0.000 0.418 95 Q N 3.073 122.560 119.800 -0.522 0.000 2.293 95 Q HA 0.487 4.827 4.340 0.000 0.000 0.261 95 Q C -0.273 175.340 176.000 -0.646 0.000 0.960 95 Q CA -0.428 55.072 55.803 -0.506 0.000 0.882 95 Q CB 1.172 29.713 28.738 -0.329 0.000 1.275 95 Q HN 0.729 nan 8.270 nan 0.000 0.445 96 I N -1.301 118.764 120.570 -0.842 0.000 3.424 96 I HA 0.364 4.534 4.170 0.000 0.000 0.339 96 I C 0.121 175.680 176.117 -0.930 0.000 1.549 96 I CA -0.332 60.065 61.300 -1.505 0.000 1.049 96 I CB 0.857 37.796 38.000 -1.767 0.000 1.439 96 I HN 0.673 nan 8.210 nan 0.000 0.500 97 T N 0.242 114.553 114.554 -0.405 0.000 2.983 97 T HA 0.053 4.403 4.350 0.000 0.000 0.250 97 T C 0.322 175.022 174.700 0.000 0.000 1.037 97 T CA 0.980 62.989 62.100 -0.152 0.000 1.142 97 T CB 0.042 68.900 68.868 -0.017 0.000 0.876 97 T HN 0.626 nan 8.240 nan 0.000 0.455 98 D N -0.045 120.392 120.400 0.062 0.000 2.362 98 D HA 0.270 4.910 4.640 0.000 0.000 0.247 98 D C -1.333 175.135 176.300 0.280 0.000 1.050 98 D CA -0.804 53.285 54.000 0.147 0.000 0.839 98 D CB 0.884 41.723 40.800 0.065 0.000 1.283 98 D HN 0.216 nan 8.370 nan 0.000 0.477 99 W N 6.193 127.558 121.300 0.108 0.000 2.351 99 W HA 0.379 5.039 4.660 0.000 0.000 0.311 99 W C -2.295 174.217 176.519 -0.012 0.000 1.168 99 W CA -1.907 55.452 57.345 0.024 0.000 1.200 99 W CB 1.232 30.647 29.460 -0.075 0.000 1.221 99 W HN 0.348 nan 8.180 nan 0.000 0.519 100 P HA 0.124 nan 4.420 nan 0.000 0.276 100 P C -0.625 176.318 177.300 -0.596 0.000 1.230 100 P CA -0.062 62.164 63.100 -1.456 0.000 0.776 100 P CB 0.552 31.612 31.700 -1.068 0.000 0.888 101 F N 1.598 121.119 119.950 -0.716 0.000 2.607 101 F HA 0.170 4.697 4.527 0.000 0.000 0.374 101 F C 1.619 177.156 175.800 -0.437 0.000 1.104 101 F CA -0.093 57.647 58.000 -0.432 0.000 1.296 101 F CB -0.512 38.277 39.000 -0.352 0.000 1.085 101 F HN 0.277 nan 8.300 nan 0.000 0.584 102 T N 0.355 114.783 114.554 -0.209 0.000 2.916 102 T HA 0.784 5.134 4.350 0.000 0.000 0.292 102 T C -0.882 173.633 174.700 -0.308 0.000 1.055 102 T CA -0.800 61.184 62.100 -0.193 0.000 1.009 102 T CB 1.722 70.528 68.868 -0.104 0.000 1.118 102 T HN 0.152 nan 8.240 nan 0.000 0.497 103 F N -0.077 119.833 119.950 -0.068 0.000 2.556 103 F HA 0.715 5.242 4.527 0.000 0.000 0.327 103 F C 1.142 176.952 175.800 0.017 0.000 1.059 103 F CA -0.627 57.352 58.000 -0.035 0.000 0.953 103 F CB 1.838 40.793 39.000 -0.075 0.000 1.227 103 F HN 1.006 nan 8.300 nan 0.000 0.478 104 G N -0.186 108.791 108.800 0.296 0.000 2.528 104 G HA2 0.403 4.363 3.960 0.000 0.000 0.289 104 G HA3 0.403 4.363 3.960 0.000 0.000 0.289 104 G C 0.885 175.974 174.900 0.315 0.000 1.192 104 G CA -0.356 44.876 45.100 0.220 0.000 0.921 104 G HN 0.937 nan 8.290 nan 0.000 0.512 105 G N -1.116 107.810 108.800 0.210 0.000 2.708 105 G HA2 0.445 4.405 3.960 0.000 0.000 0.210 105 G HA3 0.445 4.405 3.960 0.000 0.000 0.210 105 G C 1.041 176.043 174.900 0.171 0.000 1.141 105 G CA 0.982 46.203 45.100 0.201 0.000 0.788 105 G HN 1.964 nan 8.290 nan 0.000 0.531 106 G N -1.796 107.041 108.800 0.062 0.000 2.721 106 G HA2 0.084 4.044 3.960 0.000 0.000 0.686 106 G HA3 0.084 4.044 3.960 0.000 0.000 0.686 106 G C -0.502 174.292 174.900 -0.177 0.000 1.236 106 G CA -0.321 44.529 45.100 -0.417 0.000 0.786 106 G HN 0.607 nan 8.290 nan 0.000 0.616 107 T N 2.294 116.764 114.554 -0.140 0.000 2.809 107 T HA 0.498 4.848 4.350 0.000 0.000 0.284 107 T C 0.284 174.995 174.700 0.019 0.000 0.992 107 T CA -0.583 61.517 62.100 0.001 0.000 0.957 107 T CB 1.517 70.438 68.868 0.088 0.000 0.942 107 T HN 0.689 nan 8.240 nan 0.000 0.439 108 K N 3.369 123.777 120.400 0.014 0.000 2.276 108 K HA 0.373 4.693 4.320 0.000 0.000 0.285 108 K C -0.699 175.954 176.600 0.088 0.000 1.062 108 K CA -0.732 55.579 56.287 0.040 0.000 0.918 108 K CB 0.455 32.968 32.500 0.022 0.000 1.055 108 K HN 0.324 nan 8.250 nan 0.000 0.477 109 L N 5.543 126.853 121.223 0.145 0.000 2.282 109 L HA 0.189 4.529 4.340 0.000 0.000 0.287 109 L C -0.630 176.307 176.870 0.112 0.000 1.075 109 L CA 0.209 55.130 54.840 0.135 0.000 0.839 109 L CB 0.639 42.829 42.059 0.219 0.000 1.219 109 L HN 0.570 nan 8.230 nan 0.000 0.434 110 E N 5.224 125.485 120.200 0.101 0.000 2.197 110 E HA 0.318 4.668 4.350 0.000 0.000 0.281 110 E C -0.315 176.355 176.600 0.118 0.000 0.995 110 E CA -0.574 55.904 56.400 0.130 0.000 0.808 110 E CB 2.072 31.874 29.700 0.170 0.000 1.093 110 E HN 0.394 nan 8.360 nan 0.000 0.394 111 I N 2.086 122.720 120.570 0.107 0.000 2.532 111 I HA 0.168 4.338 4.170 0.000 0.000 0.292 111 I C 0.664 176.831 176.117 0.082 0.000 1.014 111 I CA -0.367 60.968 61.300 0.059 0.000 1.340 111 I CB 0.655 38.653 38.000 -0.003 0.000 1.422 111 I HN 0.179 nan 8.210 nan 0.000 0.528 112 K N 5.698 126.108 120.400 0.017 0.000 2.185 112 K HA 0.581 4.901 4.320 0.000 0.000 0.269 112 K C -0.475 175.992 176.600 -0.221 0.000 0.987 112 K CA -0.629 55.648 56.287 -0.017 0.000 0.865 112 K CB 2.032 34.565 32.500 0.054 0.000 1.090 112 K HN 0.619 nan 8.250 nan 0.000 0.450 113 R N 0.265 120.434 120.500 -0.552 0.000 2.817 113 R HA 0.659 4.999 4.340 0.000 0.000 0.268 113 R C -1.098 174.962 176.300 -0.399 0.000 1.027 113 R CA -1.118 54.692 56.100 -0.483 0.000 0.928 113 R CB 0.887 30.861 30.300 -0.544 0.000 1.228 113 R HN 0.496 nan 8.270 nan 0.000 0.469 114 A N 1.289 124.001 122.820 -0.180 0.000 2.498 114 A HA 0.143 4.463 4.320 0.000 0.000 0.239 114 A C -0.549 177.068 177.584 0.055 0.000 1.068 114 A CA -0.014 52.004 52.037 -0.032 0.000 0.766 114 A CB -0.234 18.759 19.000 -0.011 0.000 1.003 114 A HN 0.693 nan 8.150 nan 0.000 0.497 115 D N 0.195 120.710 120.400 0.191 0.000 2.419 115 D HA 0.448 5.088 4.640 0.000 0.000 0.236 115 D C 0.168 176.626 176.300 0.263 0.000 1.165 115 D CA 1.733 55.932 54.000 0.332 0.000 0.882 115 D CB 0.683 41.636 40.800 0.255 0.000 1.201 115 D HN 0.835 nan 8.370 nan 0.000 0.443 116 A N 0.603 123.633 122.820 0.351 0.000 2.488 116 A HA 0.677 4.997 4.320 0.000 0.000 0.295 116 A C -0.671 177.073 177.584 0.268 0.000 1.045 116 A CA -0.613 51.578 52.037 0.257 0.000 0.703 116 A CB 1.319 20.447 19.000 0.214 0.000 1.271 116 A HN 0.560 nan 8.150 nan 0.000 0.400 117 A N 3.617 126.546 122.820 0.181 0.000 2.351 117 A HA 0.791 5.111 4.320 0.000 0.000 0.257 117 A C -2.186 175.436 177.584 0.065 0.000 1.087 117 A CA -1.322 50.779 52.037 0.106 0.000 0.798 117 A CB -0.221 18.835 19.000 0.094 0.000 1.033 117 A HN 0.617 nan 8.150 nan 0.000 0.488 118 P HA 0.226 nan 4.420 nan 0.000 0.276 118 P C -0.583 176.750 177.300 0.055 0.000 1.244 118 P CA -0.052 63.078 63.100 0.050 0.000 0.801 118 P CB 0.718 32.317 31.700 -0.168 0.000 1.006 119 T N 1.433 116.051 114.554 0.106 0.000 2.832 119 T HA 0.273 4.623 4.350 0.000 0.000 0.313 119 T C 0.167 174.920 174.700 0.090 0.000 1.035 119 T CA -0.295 61.855 62.100 0.084 0.000 0.950 119 T CB -0.099 68.828 68.868 0.099 0.000 0.984 119 T HN 0.077 nan 8.240 nan 0.000 0.486 120 V N 3.601 123.537 119.914 0.037 0.000 2.465 120 V HA 0.519 4.639 4.120 0.000 0.000 0.279 120 V C 0.340 176.427 176.094 -0.012 0.000 1.045 120 V CA -0.400 61.909 62.300 0.015 0.000 0.938 120 V CB 1.511 33.305 31.823 -0.049 0.000 0.986 120 V HN 0.843 nan 8.190 nan 0.000 0.467 121 S N 4.489 120.174 115.700 -0.025 0.000 2.541 121 S HA 0.698 5.168 4.470 0.000 0.000 0.280 121 S C -0.726 173.655 174.600 -0.365 0.000 1.112 121 S CA -0.437 57.639 58.200 -0.208 0.000 0.925 121 S CB 1.994 65.099 63.200 -0.159 0.000 1.067 121 S HN 0.669 nan 8.310 nan 0.000 0.479 122 I N 2.530 122.788 120.570 -0.519 0.000 2.509 122 I HA 0.671 4.841 4.170 0.000 0.000 0.293 122 I C -1.937 173.762 176.117 -0.697 0.000 1.020 122 I CA -0.952 60.139 61.300 -0.348 0.000 1.088 122 I CB 0.939 38.944 38.000 0.008 0.000 1.267 122 I HN 0.554 nan 8.210 nan 0.000 0.430 123 F N 7.500 127.387 119.950 -0.105 0.000 2.547 123 F HA 0.589 5.116 4.527 0.000 0.000 0.316 123 F C -2.283 173.303 175.800 -0.358 0.000 1.121 123 F CA -1.919 55.935 58.000 -0.243 0.000 0.911 123 F CB 1.691 40.531 39.000 -0.267 0.000 1.179 123 F HN 0.242 nan 8.300 nan 0.000 0.443 124 P HA 0.363 nan 4.420 nan 0.000 0.281 124 P C -2.765 174.327 177.300 -0.346 0.000 1.264 124 P CA -1.896 60.790 63.100 -0.689 0.000 0.824 124 P CB 0.681 31.739 31.700 -1.070 0.000 1.092 125 P HA 0.064 nan 4.420 nan 0.000 0.268 125 P C 0.264 177.418 177.300 -0.242 0.000 1.208 125 P CA 0.452 63.331 63.100 -0.367 0.000 0.777 125 P CB 0.230 31.555 31.700 -0.625 0.000 0.875 126 S N 0.550 116.141 115.700 -0.182 0.000 2.632 126 S HA 0.149 4.619 4.470 0.000 0.000 0.271 126 S C 1.383 175.927 174.600 -0.094 0.000 1.260 126 S CA -0.373 57.755 58.200 -0.120 0.000 1.010 126 S CB 0.243 63.380 63.200 -0.105 0.000 0.965 126 S HN 0.364 nan 8.310 nan 0.000 0.534 127 S N 2.746 118.410 115.700 -0.059 0.000 2.382 127 S HA -0.124 4.346 4.470 0.000 0.000 0.228 127 S C 1.611 176.187 174.600 -0.040 0.000 1.027 127 S CA 1.407 59.586 58.200 -0.036 0.000 0.991 127 S CB -0.474 62.714 63.200 -0.021 0.000 0.823 127 S HN 0.751 nan 8.310 nan 0.000 0.469 128 E N 1.403 121.575 120.200 -0.048 0.000 2.049 128 E HA -0.203 4.147 4.350 0.000 0.000 0.198 128 E C 2.207 178.775 176.600 -0.053 0.000 1.007 128 E CA 1.397 57.769 56.400 -0.046 0.000 0.809 128 E CB -0.225 29.444 29.700 -0.052 0.000 0.749 128 E HN 0.559 nan 8.360 nan 0.000 0.450 129 Q N -0.218 119.538 119.800 -0.074 0.000 2.187 129 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 129 Q C 2.086 178.037 176.000 -0.082 0.000 0.957 129 Q CA 0.564 56.316 55.803 -0.084 0.000 0.857 129 Q CB 0.078 28.748 28.738 -0.115 0.000 0.929 129 Q HN 0.284 nan 8.270 nan 0.000 0.453 130 L N -0.342 120.832 121.223 -0.082 0.000 2.056 130 L HA -0.159 4.181 4.340 0.000 0.000 0.207 130 L C 2.446 179.302 176.870 -0.024 0.000 1.078 130 L CA 1.317 56.124 54.840 -0.055 0.000 0.749 130 L CB -0.534 41.506 42.059 -0.031 0.000 0.901 130 L HN 0.208 nan 8.230 nan 0.000 0.433 131 T N -0.693 113.847 114.554 -0.022 0.000 2.778 131 T HA -0.175 4.175 4.350 0.000 0.000 0.269 131 T C 1.866 176.557 174.700 -0.015 0.000 1.050 131 T CA 1.763 63.855 62.100 -0.014 0.000 1.137 131 T CB -0.146 68.712 68.868 -0.016 0.000 0.860 131 T HN 0.535 nan 8.240 nan 0.000 0.468 132 S N -0.507 115.178 115.700 -0.024 0.000 2.575 132 S HA 0.391 4.861 4.470 0.000 0.000 0.215 132 S C 1.716 176.303 174.600 -0.021 0.000 0.966 132 S CA 0.652 58.838 58.200 -0.023 0.000 0.911 132 S CB 0.187 63.369 63.200 -0.029 0.000 0.780 132 S HN 0.680 nan 8.310 nan 0.000 0.514 133 G N 0.003 108.792 108.800 -0.019 0.000 2.176 133 G HA2 -0.087 3.873 3.960 0.000 0.000 0.253 133 G HA3 -0.087 3.873 3.960 0.000 0.000 0.253 133 G C 0.341 175.227 174.900 -0.022 0.000 0.979 133 G CA -0.215 44.878 45.100 -0.011 0.000 0.641 133 G HN 1.133 nan 8.290 nan 0.000 0.530 134 G N -0.740 108.032 108.800 -0.047 0.000 2.471 134 G HA2 0.877 4.837 3.960 0.000 0.000 0.332 134 G HA3 0.877 4.837 3.960 0.000 0.000 0.332 134 G C -0.374 174.453 174.900 -0.122 0.000 1.176 134 G CA -0.019 45.040 45.100 -0.068 0.000 0.949 134 G HN 1.655 nan 8.290 nan 0.000 0.488 135 A N 0.490 123.215 122.820 -0.158 0.000 2.442 135 A HA 0.713 5.033 4.320 0.000 0.000 0.284 135 A C -0.421 176.995 177.584 -0.279 0.000 1.058 135 A CA -0.498 51.364 52.037 -0.292 0.000 0.738 135 A CB 1.306 20.057 19.000 -0.415 0.000 1.242 135 A HN 0.827 nan 8.150 nan 0.000 0.421 136 S N 0.996 116.526 115.700 -0.283 0.000 2.478 136 S HA 0.617 5.087 4.470 0.000 0.000 0.312 136 S C -0.402 174.035 174.600 -0.272 0.000 1.094 136 S CA -0.592 57.459 58.200 -0.248 0.000 1.081 136 S CB 1.632 64.729 63.200 -0.171 0.000 1.007 136 S HN 0.729 nan 8.310 nan 0.000 0.475 137 V N 3.604 123.334 119.914 -0.307 0.000 2.347 137 V HA 0.568 4.688 4.120 0.000 0.000 0.280 137 V C 0.109 176.115 176.094 -0.148 0.000 1.021 137 V CA -0.760 61.398 62.300 -0.236 0.000 0.847 137 V CB 1.026 32.650 31.823 -0.331 0.000 0.990 137 V HN 0.737 nan 8.190 nan 0.000 0.444 138 V N 3.385 123.333 119.914 0.057 0.000 2.667 138 V HA 0.817 4.937 4.120 0.000 0.000 0.308 138 V C -0.540 175.706 176.094 0.254 0.000 1.048 138 V CA -0.428 61.966 62.300 0.155 0.000 0.928 138 V CB 1.670 33.477 31.823 -0.027 0.000 1.004 138 V HN 0.957 nan 8.190 nan 0.000 0.444 139 c N 5.967 124.723 118.600 0.260 0.000 2.547 139 c HA 0.824 5.394 4.570 0.000 0.000 0.313 139 c C -1.181 173.023 174.090 0.191 0.000 1.191 139 c CA -0.508 55.880 56.329 0.098 0.000 1.474 139 c CB 1.044 43.526 42.510 -0.047 0.000 2.081 139 c HN 0.824 nan 8.230 nan 0.000 0.476 140 F N 5.411 125.459 119.950 0.164 0.000 2.444 140 F HA 0.633 5.160 4.527 0.000 0.000 0.342 140 F C -0.134 175.721 175.800 0.093 0.000 1.121 140 F CA -1.274 56.812 58.000 0.143 0.000 0.997 140 F CB 1.408 40.535 39.000 0.211 0.000 1.130 140 F HN 0.234 nan 8.300 nan 0.000 0.454 141 L N 4.451 125.857 121.223 0.306 0.000 2.371 141 L HA 0.339 4.679 4.340 0.000 0.000 0.262 141 L C -0.091 177.033 176.870 0.422 0.000 1.054 141 L CA -0.072 54.910 54.840 0.237 0.000 0.924 141 L CB 0.167 42.274 42.059 0.079 0.000 1.295 141 L HN 0.498 nan 8.230 nan 0.000 0.441 142 N N 2.154 121.037 118.700 0.304 0.000 2.495 142 N HA 0.294 5.035 4.740 0.000 0.000 0.280 142 N C -0.281 175.371 175.510 0.236 0.000 1.168 142 N CA -0.816 52.367 53.050 0.222 0.000 0.978 142 N CB 0.582 39.142 38.487 0.121 0.000 1.191 142 N HN 0.419 nan 8.380 nan 0.000 0.497 143 N N 0.966 119.715 118.700 0.081 0.000 2.669 143 N HA -0.198 4.542 4.740 0.000 0.000 0.266 143 N C -1.287 174.320 175.510 0.161 0.000 1.024 143 N CA 1.003 54.084 53.050 0.051 0.000 0.766 143 N CB -1.247 37.273 38.487 0.056 0.000 0.898 143 N HN 0.392 nan 8.380 nan 0.000 0.548 144 F N -1.283 118.719 119.950 0.086 0.000 2.594 144 F HA 0.833 5.360 4.527 0.000 0.000 0.335 144 F C -0.385 175.587 175.800 0.287 0.000 1.058 144 F CA -1.364 56.678 58.000 0.070 0.000 0.981 144 F CB 1.286 40.169 39.000 -0.195 0.000 1.289 144 F HN 0.022 nan 8.300 nan 0.000 0.490 145 Y N 1.759 122.334 120.300 0.459 0.000 2.474 145 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 145 Y C -2.948 173.270 175.900 0.530 0.000 1.160 145 Y CA -2.077 56.299 58.100 0.460 0.000 1.056 145 Y CB 2.251 40.875 38.460 0.273 0.000 1.330 145 Y HN 0.528 nan 8.280 nan 0.000 0.447 146 P HA 0.075 nan 4.420 nan 0.000 0.286 146 P C -0.062 177.221 177.300 -0.029 0.000 1.293 146 P CA -0.024 62.689 63.100 -0.646 0.000 0.770 146 P CB 1.014 32.397 31.700 -0.528 0.000 1.206 147 K N -0.590 119.600 120.400 -0.350 0.000 2.147 147 K HA -0.061 4.259 4.320 0.000 0.000 0.205 147 K C 0.065 176.651 176.600 -0.023 0.000 1.049 147 K CA 1.180 57.199 56.287 -0.447 0.000 0.936 147 K CB -0.375 31.520 32.500 -1.008 0.000 0.722 147 K HN 0.273 nan 8.250 nan 0.000 0.446 148 D N 1.299 121.693 120.400 -0.011 0.000 2.308 148 D HA 0.289 4.929 4.640 0.000 0.000 0.251 148 D C -0.465 175.921 176.300 0.144 0.000 1.127 148 D CA 0.106 54.128 54.000 0.037 0.000 0.876 148 D CB 1.405 42.178 40.800 -0.045 0.000 1.176 148 D HN 0.235 nan 8.370 nan 0.000 0.446 149 I N 1.534 122.185 120.570 0.135 0.000 3.066 149 I HA 0.248 4.418 4.170 0.000 0.000 0.307 149 I C -1.671 174.489 176.117 0.071 0.000 1.366 149 I CA -0.706 60.637 61.300 0.072 0.000 0.972 149 I CB 2.709 40.606 38.000 -0.171 0.000 1.307 149 I HN 0.240 nan 8.210 nan 0.000 0.470 150 N N 3.203 121.910 118.700 0.011 0.000 2.229 150 N HA 0.775 5.515 4.740 0.000 0.000 0.298 150 N C -1.849 173.633 175.510 -0.046 0.000 1.114 150 N CA -0.483 52.578 53.050 0.017 0.000 0.776 150 N CB 2.339 40.832 38.487 0.011 0.000 1.501 150 N HN 0.441 nan 8.380 nan 0.000 0.474 151 V N -0.210 119.673 119.914 -0.052 0.000 2.760 151 V HA 0.737 4.857 4.120 0.000 0.000 0.309 151 V C -1.249 174.755 176.094 -0.150 0.000 1.077 151 V CA -0.795 61.412 62.300 -0.156 0.000 0.910 151 V CB 1.860 33.543 31.823 -0.234 0.000 1.008 151 V HN 0.506 nan 8.190 nan 0.000 0.424 152 K N 3.522 123.795 120.400 -0.212 0.000 2.426 152 K HA 0.473 4.793 4.320 0.000 0.000 0.254 152 K C -1.619 174.877 176.600 -0.173 0.000 0.936 152 K CA -0.099 56.116 56.287 -0.120 0.000 0.801 152 K CB 2.181 34.653 32.500 -0.047 0.000 1.139 152 K HN 0.921 nan 8.250 nan 0.000 0.424 153 W N 2.814 124.121 121.300 0.012 0.000 2.390 153 W HA 0.350 5.010 4.660 0.000 0.000 0.312 153 W C 0.444 176.962 176.519 -0.002 0.000 1.123 153 W CA -0.539 56.817 57.345 0.019 0.000 1.202 153 W CB 1.159 30.641 29.460 0.036 0.000 1.251 153 W HN 0.083 nan 8.180 nan 0.000 0.511 154 K N 5.167 125.706 120.400 0.232 0.000 2.535 154 K HA 0.423 4.743 4.320 0.000 0.000 0.253 154 K C -0.747 175.866 176.600 0.022 0.000 0.953 154 K CA -0.731 55.606 56.287 0.084 0.000 0.863 154 K CB 1.698 34.205 32.500 0.013 0.000 1.111 154 K HN 0.381 nan 8.250 nan 0.000 0.431 155 I N 2.702 123.239 120.570 -0.056 0.000 2.342 155 I HA 0.011 4.181 4.170 0.000 0.000 0.291 155 I C 0.149 176.055 176.117 -0.352 0.000 1.010 155 I CA 0.026 61.176 61.300 -0.250 0.000 1.308 155 I CB 0.732 38.566 38.000 -0.276 0.000 1.400 155 I HN 0.709 nan 8.210 nan 0.000 0.488 156 D N 5.044 125.165 120.400 -0.465 0.000 2.911 156 D HA -0.196 4.444 4.640 0.000 0.000 0.227 156 D C 1.225 177.412 176.300 -0.188 0.000 1.164 156 D CA 1.503 55.320 54.000 -0.305 0.000 0.782 156 D CB -0.813 39.906 40.800 -0.135 0.000 1.094 156 D HN 1.083 nan 8.370 nan 0.000 0.425 157 G N -1.316 107.377 108.800 -0.180 0.000 2.412 157 G HA2 -0.383 3.577 3.960 0.000 0.000 0.252 157 G HA3 -0.383 3.577 3.960 0.000 0.000 0.252 157 G C 0.653 175.506 174.900 -0.077 0.000 1.038 157 G CA 0.717 45.752 45.100 -0.108 0.000 0.628 157 G HN 0.770 nan 8.290 nan 0.000 0.531 158 S N 1.226 116.877 115.700 -0.082 0.000 2.912 158 S HA 0.609 5.079 4.470 0.000 0.000 0.184 158 S C -0.230 174.336 174.600 -0.056 0.000 1.390 158 S CA 0.329 58.497 58.200 -0.054 0.000 1.088 158 S CB 0.898 64.075 63.200 -0.038 0.000 1.284 158 S HN 0.743 nan 8.310 nan 0.000 0.502 159 E N 1.179 121.349 120.200 -0.049 0.000 2.382 159 E HA 0.210 4.560 4.350 0.000 0.000 0.280 159 E C -1.542 175.058 176.600 0.000 0.000 1.161 159 E CA -0.595 55.783 56.400 -0.037 0.000 0.905 159 E CB 1.041 30.689 29.700 -0.086 0.000 1.268 159 E HN 0.238 nan 8.360 nan 0.000 0.426 160 R N 2.948 123.461 120.500 0.022 0.000 2.639 160 R HA 0.177 4.517 4.340 0.000 0.000 0.273 160 R C -0.988 175.353 176.300 0.068 0.000 1.732 160 R CA -0.417 55.721 56.100 0.064 0.000 1.586 160 R CB 0.847 31.179 30.300 0.053 0.000 1.263 160 R HN 0.455 nan 8.270 nan 0.000 0.615 161 Q N 1.364 121.207 119.800 0.072 0.000 2.332 161 Q HA 0.057 4.397 4.340 0.000 0.000 0.263 161 Q C -0.149 175.888 176.000 0.062 0.000 0.979 161 Q CA 0.341 56.169 55.803 0.042 0.000 0.885 161 Q CB 1.185 29.925 28.738 0.002 0.000 1.218 161 Q HN 0.461 nan 8.270 nan 0.000 0.405 162 N N 0.330 119.055 118.700 0.042 0.000 2.235 162 N HA 0.117 4.857 4.740 0.000 0.000 0.209 162 N C 0.189 175.714 175.510 0.026 0.000 1.122 162 N CA 0.029 53.111 53.050 0.053 0.000 0.845 162 N CB 0.821 39.341 38.487 0.055 0.000 1.004 162 N HN 0.527 nan 8.380 nan 0.000 0.499 163 G N 0.506 109.298 108.800 -0.014 0.000 3.343 163 G HA2 0.383 4.343 3.960 0.000 0.000 0.264 163 G HA3 0.383 4.343 3.960 0.000 0.000 0.264 163 G C -0.424 174.431 174.900 -0.075 0.000 0.884 163 G CA -0.073 45.005 45.100 -0.036 0.000 1.916 163 G HN -0.015 nan 8.290 nan 0.000 0.618 164 V N 1.498 121.400 119.914 -0.021 0.000 2.962 164 V HA 0.570 4.690 4.120 0.000 0.000 0.313 164 V C -0.267 175.853 176.094 0.044 0.000 1.099 164 V CA -0.945 61.350 62.300 -0.008 0.000 0.971 164 V CB 2.357 34.243 31.823 0.106 0.000 1.028 164 V HN 0.305 nan 8.190 nan 0.000 0.430 165 L N 3.169 124.417 121.223 0.041 0.000 2.410 165 L HA 0.630 4.970 4.340 0.000 0.000 0.270 165 L C -1.025 175.844 176.870 -0.001 0.000 0.983 165 L CA -0.593 54.269 54.840 0.036 0.000 0.822 165 L CB 2.365 44.437 42.059 0.021 0.000 1.285 165 L HN 0.627 nan 8.230 nan 0.000 0.409 166 N N 1.184 119.834 118.700 -0.085 0.000 2.319 166 N HA 0.542 5.282 4.740 0.000 0.000 0.305 166 N C -1.067 174.067 175.510 -0.627 0.000 1.103 166 N CA -0.413 52.388 53.050 -0.414 0.000 0.815 166 N CB 2.403 40.512 38.487 -0.630 0.000 1.288 166 N HN 0.436 nan 8.380 nan 0.000 0.493 167 S N 0.677 115.937 115.700 -0.733 0.000 2.548 167 S HA 0.658 5.128 4.470 0.000 0.000 0.276 167 S C -1.781 172.615 174.600 -0.340 0.000 1.129 167 S CA -0.737 57.265 58.200 -0.330 0.000 0.931 167 S CB 0.672 63.836 63.200 -0.062 0.000 1.068 167 S HN 0.426 nan 8.310 nan 0.000 0.480 168 W N 2.947 124.307 121.300 0.100 0.000 2.736 168 W HA 0.373 5.033 4.660 0.000 0.000 0.335 168 W C 0.439 177.008 176.519 0.083 0.000 1.059 168 W CA -0.980 56.429 57.345 0.105 0.000 1.226 168 W CB 1.612 31.134 29.460 0.104 0.000 1.416 168 W HN 0.752 nan 8.180 nan 0.000 0.505 169 T N -1.471 113.249 114.554 0.276 0.000 2.824 169 T HA 0.248 4.598 4.350 0.000 0.000 0.277 169 T C -0.118 174.712 174.700 0.217 0.000 0.975 169 T CA -0.533 61.675 62.100 0.180 0.000 0.966 169 T CB 1.504 70.415 68.868 0.073 0.000 1.054 169 T HN 0.149 nan 8.240 nan 0.000 0.533 170 D N 0.492 120.973 120.400 0.135 0.000 2.312 170 D HA 0.190 4.830 4.640 0.000 0.000 0.248 170 D C 0.190 176.482 176.300 -0.014 0.000 1.086 170 D CA -0.364 53.707 54.000 0.118 0.000 0.948 170 D CB 0.847 41.667 40.800 0.034 0.000 1.162 170 D HN 0.650 nan 8.370 nan 0.000 0.446 171 Q N 1.039 120.754 119.800 -0.141 0.000 2.283 171 Q HA -0.069 4.271 4.340 0.000 0.000 0.301 171 Q C -0.183 175.651 176.000 -0.278 0.000 1.063 171 Q CA 0.277 55.743 55.803 -0.561 0.000 0.952 171 Q CB 0.548 28.980 28.738 -0.510 0.000 1.166 171 Q HN 0.315 nan 8.270 nan 0.000 0.381 172 D N 1.790 122.020 120.400 -0.283 0.000 2.424 172 D HA -0.057 4.583 4.640 0.000 0.000 0.244 172 D C 0.445 176.673 176.300 -0.120 0.000 1.134 172 D CA 0.249 54.156 54.000 -0.155 0.000 0.881 172 D CB 1.423 42.140 40.800 -0.139 0.000 1.191 172 D HN 0.640 nan 8.370 nan 0.000 0.445 173 S N 3.230 118.887 115.700 -0.072 0.000 2.461 173 S HA -0.053 4.417 4.470 0.000 0.000 0.228 173 S C 1.438 176.014 174.600 -0.040 0.000 1.005 173 S CA 0.696 58.869 58.200 -0.046 0.000 0.942 173 S CB 0.144 63.331 63.200 -0.022 0.000 0.776 173 S HN 0.335 nan 8.310 nan 0.000 0.514 174 K N 1.497 121.871 120.400 -0.045 0.000 2.128 174 K HA 0.101 4.421 4.320 0.000 0.000 0.202 174 K C 1.105 177.675 176.600 -0.050 0.000 1.050 174 K CA 1.539 57.803 56.287 -0.038 0.000 0.966 174 K CB -0.359 32.123 32.500 -0.030 0.000 0.759 174 K HN 0.701 nan 8.250 nan 0.000 0.454 175 D N -1.985 118.374 120.400 -0.068 0.000 2.500 175 D HA 0.088 4.728 4.640 0.000 0.000 0.217 175 D C -0.180 176.053 176.300 -0.112 0.000 1.159 175 D CA 0.017 53.971 54.000 -0.076 0.000 0.828 175 D CB 0.455 41.220 40.800 -0.059 0.000 1.039 175 D HN -0.134 nan 8.370 nan 0.000 0.512 176 S N -0.938 114.680 115.700 -0.138 0.000 3.476 176 S HA -0.207 4.263 4.470 0.000 0.000 0.309 176 S C 0.646 175.116 174.600 -0.216 0.000 1.222 176 S CA 1.162 59.253 58.200 -0.183 0.000 0.922 176 S CB -2.831 60.262 63.200 -0.178 0.000 1.023 176 S HN 0.854 nan 8.310 nan 0.000 0.591 177 T N -1.515 112.907 114.554 -0.220 0.000 2.923 177 T HA 0.773 5.123 4.350 0.000 0.000 0.281 177 T C -0.255 174.155 174.700 -0.483 0.000 0.995 177 T CA -0.657 61.332 62.100 -0.184 0.000 0.985 177 T CB 1.075 69.901 68.868 -0.069 0.000 1.114 177 T HN 0.182 nan 8.240 nan 0.000 0.548 178 Y N -0.921 119.195 120.300 -0.306 0.000 2.630 178 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 178 Y C 0.396 175.810 175.900 -0.809 0.000 1.051 178 Y CA -0.902 56.911 58.100 -0.478 0.000 1.121 178 Y CB 2.549 40.709 38.460 -0.499 0.000 1.299 178 Y HN 0.792 nan 8.280 nan 0.000 0.498 179 S N 1.769 117.268 115.700 -0.334 0.000 2.541 179 S HA 0.642 5.112 4.470 0.000 0.000 0.271 179 S C -1.480 173.183 174.600 0.105 0.000 1.133 179 S CA -0.873 57.229 58.200 -0.162 0.000 0.876 179 S CB 1.927 65.083 63.200 -0.073 0.000 1.105 179 S HN 0.621 nan 8.310 nan 0.000 0.470 180 M N 2.278 122.048 119.600 0.283 0.000 2.386 180 M HA 0.563 5.043 4.480 0.000 0.000 0.293 180 M C -1.303 175.039 176.300 0.071 0.000 1.120 180 M CA -0.288 55.089 55.300 0.127 0.000 0.909 180 M CB 2.037 34.742 32.600 0.175 0.000 1.661 180 M HN 0.651 nan 8.290 nan 0.000 0.452 181 S N 1.917 117.594 115.700 -0.038 0.000 2.549 181 S HA 0.750 5.220 4.470 0.000 0.000 0.297 181 S C -1.172 173.445 174.600 0.028 0.000 1.115 181 S CA -0.398 57.885 58.200 0.138 0.000 1.059 181 S CB 1.727 65.025 63.200 0.164 0.000 1.046 181 S HN 0.731 nan 8.310 nan 0.000 0.506 182 S N 1.808 117.617 115.700 0.181 0.000 2.547 182 S HA 0.731 5.201 4.470 0.000 0.000 0.281 182 S C -1.546 173.270 174.600 0.359 0.000 1.118 182 S CA -0.426 57.917 58.200 0.239 0.000 0.947 182 S CB 1.523 64.888 63.200 0.274 0.000 1.053 182 S HN 0.728 nan 8.310 nan 0.000 0.482 183 T N 4.475 119.171 114.554 0.235 0.000 3.050 183 T HA 0.356 4.706 4.350 0.000 0.000 0.310 183 T C -1.068 173.527 174.700 -0.174 0.000 0.978 183 T CA -0.401 61.724 62.100 0.042 0.000 1.013 183 T CB 0.880 69.754 68.868 0.009 0.000 1.000 183 T HN 0.607 nan 8.240 nan 0.000 0.447 184 L N 3.582 124.474 121.223 -0.551 0.000 2.255 184 L HA 0.516 4.856 4.340 0.000 0.000 0.289 184 L C -0.317 176.307 176.870 -0.410 0.000 1.046 184 L CA -0.166 54.274 54.840 -0.667 0.000 0.816 184 L CB 0.755 42.051 42.059 -1.271 0.000 1.197 184 L HN 0.565 nan 8.230 nan 0.000 0.427 185 T N 6.392 120.798 114.554 -0.248 0.000 2.795 185 T HA 0.611 4.961 4.350 0.000 0.000 0.282 185 T C -0.154 174.466 174.700 -0.134 0.000 0.980 185 T CA -0.310 61.686 62.100 -0.174 0.000 1.012 185 T CB 1.062 69.861 68.868 -0.114 0.000 0.936 185 T HN 0.583 nan 8.240 nan 0.000 0.457 186 L N 0.746 121.900 121.223 -0.114 0.000 2.503 186 L HA 0.860 5.200 4.340 0.000 0.000 0.248 186 L C -0.141 176.713 176.870 -0.026 0.000 1.126 186 L CA -1.371 53.439 54.840 -0.050 0.000 0.929 186 L CB 1.448 43.501 42.059 -0.011 0.000 1.544 186 L HN 0.562 nan 8.230 nan 0.000 0.404 187 T N -2.828 111.741 114.554 0.024 0.000 2.913 187 T HA 0.232 4.582 4.350 0.000 0.000 0.287 187 T C 0.730 175.478 174.700 0.080 0.000 1.008 187 T CA -0.288 61.834 62.100 0.036 0.000 1.067 187 T CB 1.741 70.635 68.868 0.043 0.000 0.996 187 T HN 0.870 nan 8.240 nan 0.000 0.513 188 K N 0.765 121.203 120.400 0.062 0.000 2.103 188 K HA -0.197 4.123 4.320 0.000 0.000 0.207 188 K C 1.257 177.955 176.600 0.163 0.000 1.048 188 K CA 1.774 58.128 56.287 0.113 0.000 0.930 188 K CB -0.224 32.316 32.500 0.066 0.000 0.716 188 K HN 0.631 nan 8.250 nan 0.000 0.444 189 D N 0.603 121.065 120.400 0.103 0.000 2.097 189 D HA -0.171 4.469 4.640 0.000 0.000 0.195 189 D C 1.747 178.109 176.300 0.102 0.000 0.989 189 D CA 1.195 55.245 54.000 0.083 0.000 0.827 189 D CB -0.033 40.797 40.800 0.051 0.000 0.966 189 D HN 0.401 nan 8.370 nan 0.000 0.456 190 E N -0.993 119.290 120.200 0.138 0.000 2.216 190 E HA -0.158 4.192 4.350 0.000 0.000 0.192 190 E C 1.907 178.693 176.600 0.310 0.000 0.988 190 E CA 0.171 56.686 56.400 0.192 0.000 0.834 190 E CB 0.027 29.839 29.700 0.187 0.000 0.772 190 E HN 0.274 nan 8.360 nan 0.000 0.479 191 Y N 1.626 122.021 120.300 0.159 0.000 2.163 191 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 191 Y C 1.379 177.421 175.900 0.236 0.000 1.136 191 Y CA 1.622 59.843 58.100 0.201 0.000 1.147 191 Y CB 0.121 38.610 38.460 0.047 0.000 0.987 191 Y HN -0.047 nan 8.280 nan 0.000 0.509 192 E N 0.230 120.479 120.200 0.082 0.000 2.416 192 E HA -0.020 4.330 4.350 0.000 0.000 0.189 192 E C 1.138 177.703 176.600 -0.059 0.000 1.091 192 E CA -0.046 56.336 56.400 -0.030 0.000 0.889 192 E CB 0.011 29.747 29.700 0.059 0.000 1.015 192 E HN 0.367 nan 8.360 nan 0.000 0.479 193 R N 0.245 120.700 120.500 -0.076 0.000 2.577 193 R HA 0.115 4.455 4.340 0.000 0.000 0.344 193 R C 0.011 175.938 176.300 -0.622 0.000 1.037 193 R CA 0.066 56.013 56.100 -0.256 0.000 1.102 193 R CB 0.352 30.523 30.300 -0.215 0.000 1.313 193 R HN 0.132 nan 8.270 nan 0.000 0.561 194 H N -1.678 117.340 119.070 -0.088 0.000 3.870 194 H HA 0.227 4.783 4.556 0.000 0.000 0.354 194 H C 0.100 175.297 175.328 -0.220 0.000 1.614 194 H CA -0.284 55.667 56.048 -0.161 0.000 1.119 194 H CB 0.883 30.524 29.762 -0.201 0.000 1.548 194 H HN 0.067 nan 8.280 nan 0.000 0.751 195 N N -0.741 117.830 118.700 -0.214 0.000 2.259 195 N HA -0.054 4.686 4.740 0.000 0.000 0.321 195 N C -0.545 174.715 175.510 -0.415 0.000 0.912 195 N CA 0.034 52.948 53.050 -0.228 0.000 0.627 195 N CB 0.661 39.075 38.487 -0.121 0.000 2.191 195 N HN 0.131 nan 8.380 nan 0.000 0.910 196 S N 0.474 115.811 115.700 -0.605 0.000 2.429 196 S HA 0.597 5.068 4.470 0.000 0.000 0.302 196 S C -1.714 172.304 174.600 -0.971 0.000 1.115 196 S CA -0.319 57.525 58.200 -0.593 0.000 1.095 196 S CB 0.224 63.228 63.200 -0.326 0.000 0.987 196 S HN 0.231 nan 8.310 nan 0.000 0.474 197 Y N 2.013 121.967 120.300 -0.576 0.000 2.328 197 Y HA 0.387 4.937 4.550 0.000 0.000 0.336 197 Y C 0.585 176.395 175.900 -0.150 0.000 0.960 197 Y CA -0.723 57.122 58.100 -0.426 0.000 1.134 197 Y CB 1.839 39.849 38.460 -0.748 0.000 1.166 197 Y HN 0.392 nan 8.280 nan 0.000 0.464 198 T N 2.710 117.346 114.554 0.137 0.000 2.807 198 T HA 0.378 4.728 4.350 0.000 0.000 0.279 198 T C -1.069 173.668 174.700 0.061 0.000 0.993 198 T CA -0.551 61.600 62.100 0.085 0.000 0.970 198 T CB 0.930 69.797 68.868 -0.001 0.000 0.950 198 T HN 0.744 nan 8.240 nan 0.000 0.441 199 c N 4.202 122.708 118.600 -0.155 0.000 2.340 199 c HA 0.589 5.159 4.570 0.000 0.000 0.323 199 c C -0.581 173.313 174.090 -0.327 0.000 1.260 199 c CA -0.486 55.520 56.329 -0.540 0.000 1.464 199 c CB -0.343 41.789 42.510 -0.630 0.000 2.156 199 c HN 0.961 nan 8.230 nan 0.000 0.476 200 E N 4.345 124.348 120.200 -0.328 0.000 2.182 200 E HA 0.525 4.875 4.350 0.000 0.000 0.258 200 E C -0.578 175.909 176.600 -0.189 0.000 0.879 200 E CA -0.226 56.054 56.400 -0.200 0.000 0.754 200 E CB 1.781 31.401 29.700 -0.133 0.000 1.162 200 E HN 0.837 nan 8.360 nan 0.000 0.419 201 A N 2.897 125.619 122.820 -0.164 0.000 2.320 201 A HA 0.437 4.757 4.320 0.000 0.000 0.287 201 A C -0.108 177.416 177.584 -0.101 0.000 1.181 201 A CA -0.294 51.651 52.037 -0.153 0.000 0.831 201 A CB 0.527 19.423 19.000 -0.174 0.000 1.102 201 A HN 0.453 nan 8.150 nan 0.000 0.513 202 T N 3.558 118.065 114.554 -0.079 0.000 2.809 202 T HA 0.426 4.776 4.350 0.000 0.000 0.296 202 T C -0.430 174.276 174.700 0.011 0.000 1.015 202 T CA -0.131 61.948 62.100 -0.034 0.000 0.954 202 T CB 0.129 68.977 68.868 -0.034 0.000 0.950 202 T HN 0.769 nan 8.240 nan 0.000 0.450 203 H N 1.758 120.765 119.070 -0.105 0.000 2.812 203 H HA 0.373 4.929 4.556 0.000 0.000 0.355 203 H C 1.130 176.426 175.328 -0.053 0.000 1.207 203 H CA -0.859 55.126 56.048 -0.104 0.000 1.217 203 H CB 1.953 31.632 29.762 -0.138 0.000 1.874 203 H HN 0.554 nan 8.280 nan 0.000 0.581 204 K N 0.126 120.144 120.400 -0.637 0.000 2.147 204 K HA -0.116 4.204 4.320 0.000 0.000 0.205 204 K C 1.358 177.840 176.600 -0.197 0.000 1.049 204 K CA 2.087 58.133 56.287 -0.402 0.000 0.936 204 K CB -0.193 32.016 32.500 -0.486 0.000 0.722 204 K HN 0.613 nan 8.250 nan 0.000 0.446 205 T N -1.311 113.176 114.554 -0.111 0.000 3.113 205 T HA -0.015 4.335 4.350 0.000 0.000 0.263 205 T C 0.616 175.344 174.700 0.047 0.000 1.143 205 T CA 0.284 62.418 62.100 0.057 0.000 1.090 205 T CB -0.287 68.709 68.868 0.214 0.000 0.922 205 T HN 0.243 nan 8.240 nan 0.000 0.521 206 S N -0.612 115.103 115.700 0.025 0.000 2.547 206 S HA 0.492 4.962 4.470 0.000 0.000 0.281 206 S C 0.456 175.054 174.600 -0.003 0.000 1.118 206 S CA -0.787 57.424 58.200 0.017 0.000 0.947 206 S CB 2.009 65.225 63.200 0.027 0.000 1.053 206 S HN 0.060 nan 8.310 nan 0.000 0.482 207 T N 1.505 116.056 114.554 -0.005 0.000 2.978 207 T HA 0.101 4.451 4.350 0.000 0.000 0.262 207 T C 0.714 175.407 174.700 -0.011 0.000 1.063 207 T CA 0.796 62.889 62.100 -0.011 0.000 1.140 207 T CB -0.249 68.614 68.868 -0.008 0.000 0.886 207 T HN 0.802 nan 8.240 nan 0.000 0.470 208 S N 2.664 118.359 115.700 -0.007 0.000 2.429 208 S HA 0.519 4.989 4.470 0.000 0.000 0.302 208 S C -2.890 171.702 174.600 -0.014 0.000 1.115 208 S CA -1.679 56.514 58.200 -0.011 0.000 1.095 208 S CB 1.149 64.344 63.200 -0.008 0.000 0.987 208 S HN 0.033 nan 8.310 nan 0.000 0.474 209 P HA 0.209 nan 4.420 nan 0.000 0.268 209 P C -0.636 176.641 177.300 -0.038 0.000 1.205 209 P CA -0.253 62.827 63.100 -0.034 0.000 0.771 209 P CB 0.344 32.018 31.700 -0.044 0.000 0.858 210 I N 3.003 123.545 120.570 -0.048 0.000 2.322 210 I HA 0.143 4.313 4.170 0.000 0.000 0.292 210 I C 0.475 176.551 176.117 -0.068 0.000 1.060 210 I CA -0.640 60.631 61.300 -0.048 0.000 1.309 210 I CB 0.590 38.561 38.000 -0.048 0.000 1.415 210 I HN 0.115 nan 8.210 nan 0.000 0.492 211 V N 4.322 124.201 119.914 -0.058 0.000 2.483 211 V HA 0.639 4.759 4.120 0.000 0.000 0.295 211 V C -0.511 175.549 176.094 -0.057 0.000 1.035 211 V CA -0.554 61.705 62.300 -0.068 0.000 0.896 211 V CB 1.755 33.545 31.823 -0.056 0.000 0.986 211 V HN 0.594 nan 8.190 nan 0.000 0.447 212 K N 2.868 123.228 120.400 -0.066 0.000 2.378 212 K HA 0.850 5.170 4.320 0.000 0.000 0.252 212 K C -0.788 175.814 176.600 0.003 0.000 0.931 212 K CA -0.142 56.122 56.287 -0.038 0.000 0.794 212 K CB 2.439 34.901 32.500 -0.064 0.000 1.181 212 K HN 1.037 nan 8.250 nan 0.000 0.425 213 S N 1.295 117.023 115.700 0.047 0.000 2.638 213 S HA 0.761 5.231 4.470 0.000 0.000 0.274 213 S C -1.638 173.075 174.600 0.187 0.000 1.157 213 S CA -0.920 57.332 58.200 0.086 0.000 0.826 213 S CB 0.888 64.086 63.200 -0.003 0.000 1.139 213 S HN 0.488 nan 8.310 nan 0.000 0.474 214 F N 0.102 120.119 119.950 0.112 0.000 2.643 214 F HA 0.865 5.392 4.527 0.000 0.000 0.314 214 F C -1.177 174.704 175.800 0.135 0.000 1.096 214 F CA -0.906 57.161 58.000 0.112 0.000 0.953 214 F CB 1.245 40.320 39.000 0.126 0.000 1.345 214 F HN 0.522 nan 8.300 nan 0.000 0.468 215 N N 0.976 119.833 118.700 0.261 0.000 2.346 215 N HA 0.423 5.163 4.740 0.000 0.000 0.289 215 N C 0.229 175.915 175.510 0.293 0.000 1.027 215 N CA -0.790 52.329 53.050 0.114 0.000 0.864 215 N CB 1.995 40.512 38.487 0.051 0.000 1.370 215 N HN 0.714 nan 8.380 nan 0.000 0.481 216 R N 1.756 122.406 120.500 0.250 0.000 2.083 216 R HA -0.028 4.312 4.340 0.000 0.000 0.237 216 R C -0.047 176.342 176.300 0.148 0.000 1.137 216 R CA 0.929 57.185 56.100 0.261 0.000 0.951 216 R CB -0.332 30.027 30.300 0.098 0.000 0.851 216 R HN 0.535 nan 8.270 nan 0.000 0.434 217 N N 1.740 120.487 118.700 0.079 0.000 3.210 217 N HA 0.030 4.770 4.740 0.000 0.000 0.314 217 N C -0.637 174.908 175.510 0.060 0.000 1.291 217 N CA 0.492 53.572 53.050 0.051 0.000 1.202 217 N CB 0.215 38.712 38.487 0.016 0.000 1.475 217 N HN 0.365 nan 8.380 nan 0.000 0.554 218 E N 0.000 120.252 120.200 0.086 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.447 56.400 0.078 0.000 0.976 218 E CB 0.000 29.753 29.700 0.089 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440