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 2aie_1_P DATA FIRST_RESID 1 DATA SEQUENCE SAIERIVKAA HLIDMCDIIR EGNPSLRTVA EEVTFPLSDQ EIILGEKMMQ DATA SEQUENCE FLKHSQDPVM AEKMGLRGGV GLAAPQLDIS KRIIAVLVPN IXXXXXXXXE DATA SEQUENCE AYDLEAIMYN PKIVSHSVQD AALGEGXEGC LSVDRNVPGY VVRHARVTVD DATA SEQUENCE YFDKDGEKHR IKLKGYNSIV VQHEIDHING IMFYDRINEK DPFAVKDGLL DATA SEQUENCE ILE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.056 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 A N 4.903 127.687 122.820 -0.060 0.000 1.903 2 A HA -0.077 4.229 4.320 -0.023 0.000 0.219 2 A C 1.923 179.445 177.584 -0.103 0.000 1.191 2 A CA 1.958 53.946 52.037 -0.083 0.000 0.638 2 A CB -0.836 18.120 19.000 -0.072 0.000 0.823 2 A HN 1.037 nan 8.150 nan 0.000 0.451 3 I N -0.651 119.872 120.570 -0.078 0.000 2.315 3 I HA -0.211 3.945 4.170 -0.023 0.000 0.248 3 I C 2.310 178.381 176.117 -0.076 0.000 1.117 3 I CA 1.596 62.852 61.300 -0.074 0.000 1.404 3 I CB -0.234 37.736 38.000 -0.049 0.000 1.071 3 I HN 0.436 nan 8.210 nan 0.000 0.419 4 E N 0.943 121.103 120.200 -0.066 0.000 2.072 4 E HA -0.255 4.081 4.350 -0.023 0.000 0.191 4 E C 2.191 178.746 176.600 -0.075 0.000 0.985 4 E CA 1.523 57.889 56.400 -0.056 0.000 0.801 4 E CB -0.129 29.547 29.700 -0.041 0.000 0.750 4 E HN 0.664 nan 8.360 nan 0.000 0.452 5 R N 0.754 121.188 120.500 -0.110 0.000 2.093 5 R HA 0.039 4.365 4.340 -0.023 0.000 0.224 5 R C 2.263 178.369 176.300 -0.324 0.000 1.101 5 R CA 0.838 56.848 56.100 -0.150 0.000 0.979 5 R CB -0.547 29.674 30.300 -0.132 0.000 0.877 5 R HN 0.068 nan 8.270 nan 0.000 0.441 6 I N 2.328 122.662 120.570 -0.393 0.000 2.394 6 I HA -0.159 3.997 4.170 -0.023 0.000 0.251 6 I C 1.886 177.884 176.117 -0.198 0.000 1.136 6 I CA 1.029 62.009 61.300 -0.534 0.000 1.425 6 I CB 0.104 37.919 38.000 -0.307 0.000 1.079 6 I HN 0.160 nan 8.210 nan 0.000 0.425 7 V N -2.253 117.599 119.914 -0.104 0.000 3.633 7 V HA 0.118 4.224 4.120 -0.023 0.000 0.283 7 V C 0.842 176.942 176.094 0.010 0.000 1.305 7 V CA -0.237 62.050 62.300 -0.021 0.000 1.153 7 V CB -1.212 30.602 31.823 -0.016 0.000 0.950 7 V HN 0.147 nan 8.190 nan 0.000 0.432 8 K N 0.805 121.212 120.400 0.012 0.000 2.382 8 K HA 0.482 4.788 4.320 -0.023 0.000 0.275 8 K C 1.561 178.207 176.600 0.077 0.000 1.009 8 K CA 0.362 56.676 56.287 0.044 0.000 0.970 8 K CB 1.287 33.820 32.500 0.055 0.000 0.934 8 K HN 0.285 nan 8.250 nan 0.000 0.479 9 A N 2.814 125.670 122.820 0.059 0.000 1.917 9 A HA -0.246 4.060 4.320 -0.023 0.000 0.219 9 A C 2.087 179.716 177.584 0.076 0.000 1.182 9 A CA 2.312 54.386 52.037 0.061 0.000 0.633 9 A CB -0.677 18.350 19.000 0.045 0.000 0.819 9 A HN 0.828 nan 8.150 nan 0.000 0.448 10 A N -1.913 120.953 122.820 0.077 0.000 2.167 10 A HA 0.021 4.327 4.320 -0.023 0.000 0.214 10 A C 1.200 178.833 177.584 0.081 0.000 1.151 10 A CA 0.272 52.350 52.037 0.068 0.000 0.735 10 A CB -0.549 18.481 19.000 0.051 0.000 0.802 10 A HN 0.654 nan 8.150 nan 0.000 0.467 11 H N 0.297 119.386 119.070 0.032 0.000 2.722 11 H HA 0.433 4.975 4.556 -0.023 0.000 0.328 11 H C -1.145 174.217 175.328 0.057 0.000 1.067 11 H CA 0.197 56.267 56.048 0.036 0.000 1.447 11 H CB 0.385 30.161 29.762 0.023 0.000 1.469 11 H HN 0.202 nan 8.280 nan 0.000 0.544 12 L N 7.283 128.303 121.223 -0.339 0.000 2.305 12 L HA 0.322 4.648 4.340 -0.023 0.000 0.284 12 L C 0.383 177.182 176.870 -0.117 0.000 1.013 12 L CA -0.658 54.136 54.840 -0.077 0.000 0.819 12 L CB 1.758 43.794 42.059 -0.038 0.000 1.227 12 L HN 0.496 nan 8.230 nan 0.000 0.417 13 I N 3.532 124.206 120.570 0.174 0.000 2.618 13 I HA 0.018 4.174 4.170 -0.023 0.000 0.284 13 I C -0.144 176.097 176.117 0.206 0.000 1.146 13 I CA 0.397 61.810 61.300 0.188 0.000 1.425 13 I CB 0.586 38.645 38.000 0.099 0.000 1.383 13 I HN 0.693 nan 8.210 nan 0.000 0.562 14 D N 5.088 125.548 120.400 0.100 0.000 2.636 14 D HA 0.280 4.906 4.640 -0.023 0.000 0.275 14 D C 0.491 176.829 176.300 0.062 0.000 1.130 14 D CA -0.719 53.377 54.000 0.161 0.000 1.031 14 D CB 0.538 41.394 40.800 0.092 0.000 1.451 14 D HN 0.152 nan 8.370 nan 0.000 0.505 15 M N -0.104 119.568 119.600 0.120 0.000 2.260 15 M HA -0.078 4.388 4.480 -0.023 0.000 0.261 15 M C 1.668 177.978 176.300 0.016 0.000 1.066 15 M CA 0.813 56.151 55.300 0.065 0.000 1.082 15 M CB -1.316 31.340 32.600 0.093 0.000 1.388 15 M HN 0.563 nan 8.290 nan 0.000 0.419 16 C N 0.638 119.953 119.300 0.025 0.000 2.437 16 C HA -0.107 4.339 4.460 -0.023 0.000 0.283 16 C C 2.019 177.014 174.990 0.010 0.000 1.424 16 C CA 0.505 59.535 59.018 0.020 0.000 1.782 16 C CB -1.009 26.749 27.740 0.030 0.000 1.833 16 C HN 0.502 nan 8.230 nan 0.000 0.532 17 D N 0.451 120.848 120.400 -0.006 0.000 2.333 17 D HA 0.168 4.794 4.640 -0.023 0.000 0.208 17 D C 0.529 176.778 176.300 -0.084 0.000 0.984 17 D CA 0.526 54.510 54.000 -0.028 0.000 0.873 17 D CB 0.064 40.856 40.800 -0.014 0.000 0.935 17 D HN 0.442 nan 8.370 nan 0.000 0.521 18 I N 3.099 123.609 120.570 -0.101 0.000 2.337 18 I HA 0.135 4.291 4.170 -0.023 0.000 0.291 18 I C 0.927 177.010 176.117 -0.058 0.000 1.046 18 I CA -0.618 60.615 61.300 -0.112 0.000 1.324 18 I CB 0.806 38.728 38.000 -0.130 0.000 1.409 18 I HN -0.139 nan 8.210 nan 0.000 0.494 19 I N 4.559 125.094 120.570 -0.058 0.000 2.945 19 I HA 0.432 4.588 4.170 -0.023 0.000 0.292 19 I C 0.144 176.255 176.117 -0.010 0.000 1.093 19 I CA -0.589 60.693 61.300 -0.030 0.000 1.336 19 I CB 0.467 38.447 38.000 -0.033 0.000 1.435 19 I HN 0.482 nan 8.210 nan 0.000 0.593 20 R N 2.141 122.647 120.500 0.011 0.000 2.943 20 R HA 0.449 4.776 4.340 -0.023 0.000 0.246 20 R C -0.523 175.805 176.300 0.046 0.000 1.201 20 R CA -1.083 55.040 56.100 0.038 0.000 1.056 20 R CB 0.259 30.584 30.300 0.042 0.000 1.243 20 R HN 0.676 nan 8.270 nan 0.000 0.498 21 E N 0.077 120.320 120.200 0.073 0.000 2.492 21 E HA 0.088 4.424 4.350 -0.023 0.000 0.266 21 E C 0.717 177.345 176.600 0.046 0.000 1.047 21 E CA 1.268 57.715 56.400 0.079 0.000 0.968 21 E CB 0.122 29.879 29.700 0.096 0.000 0.960 21 E HN 0.783 nan 8.360 nan 0.000 0.452 22 G N 2.431 111.256 108.800 0.042 0.000 2.383 22 G HA2 -0.313 3.633 3.960 -0.023 0.000 0.229 22 G HA3 -0.313 3.633 3.960 -0.023 0.000 0.229 22 G C 0.372 175.282 174.900 0.017 0.000 1.089 22 G CA 0.075 45.189 45.100 0.023 0.000 0.640 22 G HN 0.595 nan 8.290 nan 0.000 0.510 23 N N 2.554 121.264 118.700 0.016 0.000 2.434 23 N HA 0.244 4.970 4.740 -0.023 0.000 0.268 23 N C -0.708 174.806 175.510 0.007 0.000 1.256 23 N CA -0.620 52.434 53.050 0.007 0.000 0.914 23 N CB 1.262 39.750 38.487 0.001 0.000 1.088 23 N HN 0.134 nan 8.380 nan 0.000 0.478 24 P HA -0.139 nan 4.420 nan 0.000 0.218 24 P C 1.135 178.435 177.300 -0.000 0.000 1.150 24 P CA 1.224 64.325 63.100 0.002 0.000 0.841 24 P CB 0.275 31.974 31.700 -0.002 0.000 0.784 25 S N -0.717 114.980 115.700 -0.005 0.000 2.383 25 S HA -0.132 4.324 4.470 -0.023 0.000 0.229 25 S C 1.695 176.292 174.600 -0.004 0.000 1.030 25 S CA 1.041 59.235 58.200 -0.010 0.000 1.002 25 S CB -1.035 62.153 63.200 -0.020 0.000 0.829 25 S HN 0.196 nan 8.310 nan 0.000 0.467 26 L N 0.025 121.250 121.223 0.003 0.000 2.456 26 L HA 0.060 4.386 4.340 -0.023 0.000 0.224 26 L C 1.966 178.851 176.870 0.025 0.000 1.148 26 L CA 0.782 55.635 54.840 0.022 0.000 0.825 26 L CB -0.144 41.937 42.059 0.036 0.000 0.937 26 L HN 0.071 nan 8.230 nan 0.000 0.450 27 R N -1.203 119.304 120.500 0.011 0.000 2.509 27 R HA 0.167 4.493 4.340 -0.023 0.000 0.300 27 R C -0.120 176.179 176.300 -0.001 0.000 0.985 27 R CA 0.108 56.209 56.100 0.002 0.000 1.092 27 R CB 0.486 30.788 30.300 0.004 0.000 1.237 27 R HN -0.032 nan 8.270 nan 0.000 0.546 28 T N -0.062 114.493 114.554 0.001 0.000 2.867 28 T HA 0.322 4.658 4.350 -0.023 0.000 0.282 28 T C -0.383 174.318 174.700 0.001 0.000 1.000 28 T CA -0.496 61.603 62.100 -0.001 0.000 1.042 28 T CB 2.139 71.005 68.868 -0.003 0.000 0.973 28 T HN -0.251 nan 8.240 nan 0.000 0.465 29 V N 3.257 123.171 119.914 0.001 0.000 2.439 29 V HA 0.390 4.496 4.120 -0.023 0.000 0.271 29 V C 0.903 177.001 176.094 0.006 0.000 1.040 29 V CA -0.763 61.540 62.300 0.005 0.000 1.002 29 V CB 0.087 31.913 31.823 0.006 0.000 1.000 29 V HN 1.097 nan 8.190 nan 0.000 0.477 30 A N 4.477 127.303 122.820 0.010 0.000 2.445 30 A HA 0.325 4.631 4.320 -0.023 0.000 0.242 30 A C 0.316 177.907 177.584 0.012 0.000 1.075 30 A CA -0.198 51.844 52.037 0.008 0.000 0.777 30 A CB 0.163 19.169 19.000 0.010 0.000 1.013 30 A HN 0.910 nan 8.150 nan 0.000 0.493 31 E N 1.129 121.333 120.200 0.006 0.000 2.301 31 E HA 0.235 4.571 4.350 -0.023 0.000 0.275 31 E C -0.330 176.278 176.600 0.012 0.000 1.030 31 E CA -0.340 56.063 56.400 0.006 0.000 0.852 31 E CB 0.516 30.214 29.700 -0.005 0.000 1.060 31 E HN 0.676 nan 8.360 nan 0.000 0.401 32 E N 1.723 121.933 120.200 0.018 0.000 2.398 32 E HA 0.086 4.422 4.350 -0.023 0.000 0.263 32 E C -0.222 176.369 176.600 -0.016 0.000 1.046 32 E CA -0.307 56.109 56.400 0.026 0.000 0.908 32 E CB 0.970 30.691 29.700 0.036 0.000 0.963 32 E HN 0.396 nan 8.360 nan 0.000 0.431 33 V N -0.196 119.697 119.914 -0.036 0.000 2.743 33 V HA 0.477 4.583 4.120 -0.023 0.000 0.301 33 V C 0.269 176.185 176.094 -0.296 0.000 1.057 33 V CA -0.765 61.441 62.300 -0.157 0.000 1.006 33 V CB 1.376 33.095 31.823 -0.174 0.000 1.024 33 V HN 0.788 nan 8.190 nan 0.000 0.473 34 T N 0.570 114.916 114.554 -0.347 0.000 2.945 34 T HA 0.754 5.090 4.350 -0.023 0.000 0.286 34 T C -0.801 173.557 174.700 -0.570 0.000 1.025 34 T CA -0.435 61.475 62.100 -0.316 0.000 1.039 34 T CB 1.333 70.114 68.868 -0.145 0.000 1.068 34 T HN 0.491 nan 8.240 nan 0.000 0.497 35 F N 1.842 121.710 119.950 -0.135 0.000 2.480 35 F HA 0.558 5.071 4.527 -0.024 0.000 0.329 35 F C -1.356 174.390 175.800 -0.090 0.000 1.091 35 F CA -1.929 55.993 58.000 -0.131 0.000 0.972 35 F CB 0.837 39.736 39.000 -0.168 0.000 1.150 35 F HN 0.560 nan 8.300 nan 0.000 0.467 36 P HA 0.254 nan 4.420 nan 0.000 0.272 36 P C -0.770 176.456 177.300 -0.124 0.000 1.223 36 P CA -0.353 62.781 63.100 0.057 0.000 0.784 36 P CB 0.969 32.692 31.700 0.038 0.000 0.923 37 L N 1.036 122.147 121.223 -0.186 0.000 2.452 37 L HA 0.155 4.481 4.340 -0.023 0.000 0.267 37 L C 1.420 178.201 176.870 -0.149 0.000 1.188 37 L CA -0.476 54.190 54.840 -0.291 0.000 0.821 37 L CB 0.421 42.257 42.059 -0.372 0.000 1.102 37 L HN 0.576 nan 8.230 nan 0.000 0.470 38 S N -0.513 115.109 115.700 -0.130 0.000 2.632 38 S HA 0.115 4.571 4.470 -0.023 0.000 0.267 38 S C 0.520 175.088 174.600 -0.052 0.000 1.276 38 S CA -0.813 57.343 58.200 -0.073 0.000 0.998 38 S CB 1.218 64.381 63.200 -0.061 0.000 0.953 38 S HN 0.574 nan 8.310 nan 0.000 0.547 39 D N 0.755 121.138 120.400 -0.029 0.000 2.144 39 D HA -0.113 4.513 4.640 -0.023 0.000 0.199 39 D C 2.053 178.352 176.300 -0.002 0.000 0.984 39 D CA 1.490 55.484 54.000 -0.011 0.000 0.834 39 D CB -0.316 40.482 40.800 -0.003 0.000 0.955 39 D HN 0.673 nan 8.370 nan 0.000 0.465 40 Q N 0.383 120.178 119.800 -0.008 0.000 2.124 40 Q HA -0.149 4.178 4.340 -0.023 0.000 0.202 40 Q C 2.010 178.019 176.000 0.016 0.000 0.977 40 Q CA 0.931 56.734 55.803 -0.001 0.000 0.850 40 Q CB -0.089 28.641 28.738 -0.013 0.000 0.901 40 Q HN 0.445 nan 8.270 nan 0.000 0.429 41 E N 0.428 120.634 120.200 0.009 0.000 2.106 41 E HA -0.138 4.198 4.350 -0.023 0.000 0.192 41 E C 1.914 178.601 176.600 0.146 0.000 0.984 41 E CA 0.709 57.145 56.400 0.061 0.000 0.806 41 E CB 0.029 29.722 29.700 -0.011 0.000 0.750 41 E HN 0.343 nan 8.360 nan 0.000 0.458 42 I N 0.675 121.285 120.570 0.065 0.000 2.233 42 I HA -0.240 3.917 4.170 -0.023 0.000 0.243 42 I C 2.247 178.440 176.117 0.128 0.000 1.093 42 I CA 0.904 62.270 61.300 0.110 0.000 1.380 42 I CB -0.122 37.899 38.000 0.036 0.000 1.067 42 I HN 0.096 nan 8.210 nan 0.000 0.413 43 I N 0.273 120.888 120.570 0.074 0.000 2.226 43 I HA -0.304 3.852 4.170 -0.023 0.000 0.245 43 I C 2.528 178.681 176.117 0.060 0.000 1.100 43 I CA 1.151 62.486 61.300 0.060 0.000 1.374 43 I CB -0.286 37.737 38.000 0.038 0.000 1.057 43 I HN 0.251 nan 8.210 nan 0.000 0.413 44 L N 1.233 122.491 121.223 0.059 0.000 2.042 44 L HA -0.124 4.202 4.340 -0.023 0.000 0.210 44 L C 2.341 179.230 176.870 0.032 0.000 1.076 44 L CA 2.313 57.174 54.840 0.035 0.000 0.749 44 L CB -1.225 40.849 42.059 0.025 0.000 0.893 44 L HN 0.193 nan 8.230 nan 0.000 0.432 45 G N -1.276 107.570 108.800 0.076 0.000 2.418 45 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.217 45 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.217 45 G C 1.421 176.335 174.900 0.024 0.000 1.158 45 G CA 0.799 45.911 45.100 0.020 0.000 0.771 45 G HN 0.560 nan 8.290 nan 0.000 0.545 46 E N 0.310 120.545 120.200 0.059 0.000 2.106 46 E HA -0.076 4.261 4.350 -0.023 0.000 0.192 46 E C 2.515 179.126 176.600 0.018 0.000 0.984 46 E CA 0.681 57.103 56.400 0.036 0.000 0.806 46 E CB 0.002 29.732 29.700 0.050 0.000 0.750 46 E HN 0.192 nan 8.360 nan 0.000 0.458 47 K N 0.463 120.883 120.400 0.033 0.000 2.097 47 K HA -0.071 4.235 4.320 -0.023 0.000 0.206 47 K C 2.080 178.712 176.600 0.053 0.000 1.049 47 K CA 1.078 57.394 56.287 0.048 0.000 0.933 47 K CB -0.201 32.337 32.500 0.063 0.000 0.717 47 K HN 0.227 nan 8.250 nan 0.000 0.442 48 M N -0.107 119.509 119.600 0.027 0.000 2.117 48 M HA -0.153 4.313 4.480 -0.023 0.000 0.262 48 M C 2.327 178.663 176.300 0.061 0.000 1.065 48 M CA 1.387 56.709 55.300 0.037 0.000 1.114 48 M CB -0.278 32.306 32.600 -0.026 0.000 1.361 48 M HN 0.022 nan 8.290 nan 0.000 0.408 49 M N 0.380 119.973 119.600 -0.011 0.000 2.175 49 M HA -0.172 4.294 4.480 -0.023 0.000 0.264 49 M C 2.043 178.282 176.300 -0.101 0.000 1.063 49 M CA 1.833 57.094 55.300 -0.064 0.000 1.119 49 M CB -0.438 32.111 32.600 -0.085 0.000 1.377 49 M HN 0.111 nan 8.290 nan 0.000 0.415 50 Q N -0.474 119.264 119.800 -0.105 0.000 2.124 50 Q HA -0.184 4.142 4.340 -0.023 0.000 0.202 50 Q C 1.907 177.684 176.000 -0.372 0.000 0.977 50 Q CA 2.084 57.722 55.803 -0.275 0.000 0.850 50 Q CB -0.840 27.764 28.738 -0.223 0.000 0.901 50 Q HN 0.602 nan 8.270 nan 0.000 0.429 51 F N -0.010 119.820 119.950 -0.200 0.000 2.102 51 F HA -0.148 4.367 4.527 -0.020 0.000 0.298 51 F C 1.569 177.340 175.800 -0.048 0.000 1.105 51 F CA 1.482 59.441 58.000 -0.068 0.000 1.239 51 F CB -0.354 38.639 39.000 -0.012 0.000 0.991 51 F HN 0.123 nan 8.300 nan 0.000 0.474 52 L N 0.279 121.386 121.223 -0.193 0.000 2.042 52 L HA -0.250 4.076 4.340 -0.023 0.000 0.210 52 L C 2.474 179.198 176.870 -0.243 0.000 1.076 52 L CA 1.744 56.426 54.840 -0.263 0.000 0.749 52 L CB -0.765 41.233 42.059 -0.102 0.000 0.893 52 L HN 0.131 nan 8.230 nan 0.000 0.432 53 K N -0.998 119.278 120.400 -0.207 0.000 2.097 53 K HA -0.145 4.161 4.320 -0.023 0.000 0.205 53 K C 1.966 178.548 176.600 -0.031 0.000 1.050 53 K CA 1.206 57.429 56.287 -0.107 0.000 0.938 53 K CB -0.225 32.209 32.500 -0.111 0.000 0.718 53 K HN 0.487 nan 8.250 nan 0.000 0.442 54 H N 0.015 118.998 119.070 -0.145 0.000 2.326 54 H HA -0.082 4.459 4.556 -0.025 0.000 0.301 54 H C 2.486 177.692 175.328 -0.204 0.000 1.081 54 H CA 1.291 57.253 56.048 -0.143 0.000 1.334 54 H CB 0.137 29.822 29.762 -0.128 0.000 1.385 54 H HN 0.237 nan 8.280 nan 0.000 0.504 55 S N 0.635 116.184 115.700 -0.252 0.000 2.442 55 S HA -0.177 4.279 4.470 -0.023 0.000 0.236 55 S C 1.692 176.209 174.600 -0.138 0.000 1.007 55 S CA 1.108 59.130 58.200 -0.297 0.000 0.965 55 S CB -0.068 62.784 63.200 -0.579 0.000 0.773 55 S HN 0.472 nan 8.310 nan 0.000 0.504 56 Q N 0.527 120.275 119.800 -0.085 0.000 2.319 56 Q HA 0.238 4.564 4.340 -0.023 0.000 0.202 56 Q C -0.636 175.368 176.000 0.006 0.000 0.896 56 Q CA -0.047 55.745 55.803 -0.018 0.000 0.942 56 Q CB 0.271 29.029 28.738 0.034 0.000 1.083 56 Q HN 0.465 nan 8.270 nan 0.000 0.510 57 D N 0.207 120.609 120.400 0.002 0.000 2.329 57 D HA 0.143 4.769 4.640 -0.023 0.000 0.232 57 D C -1.983 174.311 176.300 -0.010 0.000 1.088 57 D CA -2.392 51.614 54.000 0.010 0.000 0.835 57 D CB 1.768 42.589 40.800 0.035 0.000 1.078 57 D HN -0.194 nan 8.370 nan 0.000 0.495 58 P HA -0.216 nan 4.420 nan 0.000 0.213 58 P C 1.535 178.823 177.300 -0.020 0.000 1.176 58 P CA 1.720 64.811 63.100 -0.015 0.000 0.919 58 P CB 0.089 31.781 31.700 -0.013 0.000 0.791 59 V N -3.258 116.644 119.914 -0.020 0.000 2.261 59 V HA -0.270 3.836 4.120 -0.023 0.000 0.246 59 V C 2.351 178.420 176.094 -0.041 0.000 1.047 59 V CA 2.334 64.618 62.300 -0.026 0.000 1.015 59 V CB -1.811 29.998 31.823 -0.023 0.000 0.642 59 V HN -0.018 nan 8.190 nan 0.000 0.446 60 M N 1.845 121.415 119.600 -0.051 0.000 2.086 60 M HA 0.027 4.493 4.480 -0.023 0.000 0.261 60 M C 2.193 178.441 176.300 -0.085 0.000 1.067 60 M CA 2.156 57.398 55.300 -0.097 0.000 1.116 60 M CB -1.115 31.410 32.600 -0.126 0.000 1.348 60 M HN 0.410 nan 8.290 nan 0.000 0.407 61 A N -0.733 122.054 122.820 -0.055 0.000 1.940 61 A HA -0.219 4.087 4.320 -0.023 0.000 0.219 61 A C 2.092 179.658 177.584 -0.031 0.000 1.176 61 A CA 2.102 54.111 52.037 -0.046 0.000 0.631 61 A CB -0.874 18.101 19.000 -0.042 0.000 0.814 61 A HN 0.671 nan 8.150 nan 0.000 0.446 62 E N -0.352 119.831 120.200 -0.029 0.000 2.047 62 E HA -0.166 4.170 4.350 -0.023 0.000 0.191 62 E C 2.106 178.692 176.600 -0.023 0.000 0.987 62 E CA 1.304 57.692 56.400 -0.020 0.000 0.799 62 E CB -0.114 29.575 29.700 -0.019 0.000 0.752 62 E HN 0.590 nan 8.360 nan 0.000 0.449 63 K N 0.110 120.489 120.400 -0.036 0.000 2.063 63 K HA -0.107 4.199 4.320 -0.023 0.000 0.208 63 K C 1.958 178.536 176.600 -0.036 0.000 1.048 63 K CA 1.388 57.651 56.287 -0.039 0.000 0.928 63 K CB -0.067 32.398 32.500 -0.057 0.000 0.713 63 K HN 0.163 nan 8.250 nan 0.000 0.442 64 M N -0.372 119.203 119.600 -0.042 0.000 2.556 64 M HA 0.104 4.570 4.480 -0.023 0.000 0.245 64 M C 0.602 176.910 176.300 0.013 0.000 1.128 64 M CA 0.429 55.717 55.300 -0.020 0.000 1.069 64 M CB 0.564 33.147 32.600 -0.028 0.000 1.469 64 M HN 0.339 nan 8.290 nan 0.000 0.494 65 G N 2.225 111.029 108.800 0.008 0.000 2.314 65 G HA2 -0.210 3.736 3.960 -0.023 0.000 0.292 65 G HA3 -0.210 3.736 3.960 -0.023 0.000 0.292 65 G C -0.563 174.366 174.900 0.048 0.000 1.059 65 G CA -0.249 44.865 45.100 0.023 0.000 0.982 65 G HN 0.241 nan 8.290 nan 0.000 0.505 66 L N -0.407 120.843 121.223 0.044 0.000 2.360 66 L HA 0.606 4.932 4.340 -0.023 0.000 0.271 66 L C 1.112 178.010 176.870 0.046 0.000 1.057 66 L CA -0.838 54.047 54.840 0.075 0.000 0.803 66 L CB 1.189 43.262 42.059 0.022 0.000 1.207 66 L HN 0.246 nan 8.230 nan 0.000 0.445 67 R N 0.617 121.170 120.500 0.089 0.000 2.297 67 R HA 0.438 4.764 4.340 -0.023 0.000 0.308 67 R C 0.025 176.339 176.300 0.023 0.000 1.029 67 R CA -0.472 55.666 56.100 0.063 0.000 0.929 67 R CB 1.094 31.452 30.300 0.096 0.000 1.046 67 R HN 0.868 nan 8.270 nan 0.000 0.461 68 G N 0.910 109.707 108.800 -0.004 0.000 2.484 68 G HA2 0.354 4.300 3.960 -0.023 0.000 0.235 68 G HA3 0.354 4.300 3.960 -0.023 0.000 0.235 68 G C -0.188 174.704 174.900 -0.014 0.000 1.282 68 G CA 0.061 45.143 45.100 -0.031 0.000 0.857 68 G HN 0.691 nan 8.290 nan 0.000 0.571 69 G N -1.385 107.393 108.800 -0.036 0.000 2.601 69 G HA2 0.571 4.517 3.960 -0.023 0.000 0.291 69 G HA3 0.571 4.517 3.960 -0.023 0.000 0.291 69 G C -0.037 174.855 174.900 -0.014 0.000 1.456 69 G CA 0.240 45.336 45.100 -0.008 0.000 0.804 69 G HN 1.554 nan 8.290 nan 0.000 0.499 70 V N -2.297 117.611 119.914 -0.011 0.000 3.346 70 V HA 0.736 4.843 4.120 -0.023 0.000 0.309 70 V C 0.618 176.686 176.094 -0.044 0.000 1.457 70 V CA 0.600 62.894 62.300 -0.009 0.000 1.069 70 V CB 0.344 32.197 31.823 0.050 0.000 0.944 70 V HN 1.639 nan 8.190 nan 0.000 0.449 71 G N 0.321 109.100 108.800 -0.035 0.000 2.720 71 G HA2 0.679 4.625 3.960 -0.023 0.000 0.295 71 G HA3 0.679 4.625 3.960 -0.023 0.000 0.295 71 G C -2.299 172.623 174.900 0.036 0.000 1.437 71 G CA -0.664 44.421 45.100 -0.026 0.000 0.886 71 G HN 0.441 nan 8.290 nan 0.000 0.509 72 L N 0.641 121.883 121.223 0.033 0.000 2.549 72 L HA 0.869 5.195 4.340 -0.023 0.000 0.259 72 L C -0.600 176.256 176.870 -0.025 0.000 0.934 72 L CA -0.474 54.376 54.840 0.017 0.000 0.865 72 L CB 1.944 44.027 42.059 0.039 0.000 1.352 72 L HN 1.262 nan 8.230 nan 0.000 0.410 73 A N 2.982 125.762 122.820 -0.066 0.000 2.350 73 A HA 0.805 5.111 4.320 -0.023 0.000 0.324 73 A C 0.860 178.376 177.584 -0.114 0.000 1.118 73 A CA -0.052 51.945 52.037 -0.066 0.000 0.783 73 A CB 1.518 20.521 19.000 0.004 0.000 1.236 73 A HN 1.370 nan 8.150 nan 0.000 0.457 74 A N 2.392 125.157 122.820 -0.092 0.000 1.948 74 A HA -0.042 4.264 4.320 -0.023 0.000 0.220 74 A C -0.494 177.033 177.584 -0.095 0.000 1.177 74 A CA 2.316 54.299 52.037 -0.091 0.000 0.636 74 A CB -1.561 17.398 19.000 -0.068 0.000 0.815 74 A HN 0.587 nan 8.150 nan 0.000 0.449 75 P HA -0.158 nan 4.420 nan 0.000 0.219 75 P C 1.229 178.456 177.300 -0.122 0.000 1.146 75 P CA 1.254 64.305 63.100 -0.082 0.000 0.808 75 P CB -0.096 31.575 31.700 -0.049 0.000 0.779 76 Q N -1.211 118.475 119.800 -0.190 0.000 2.436 76 Q HA 0.015 4.341 4.340 -0.023 0.000 0.209 76 Q C 1.181 177.088 176.000 -0.155 0.000 0.965 76 Q CA 0.694 56.373 55.803 -0.207 0.000 0.910 76 Q CB -0.243 28.324 28.738 -0.284 0.000 0.980 76 Q HN 0.347 nan 8.270 nan 0.000 0.491 77 L N -0.243 120.897 121.223 -0.139 0.000 2.769 77 L HA 0.160 4.486 4.340 -0.023 0.000 0.240 77 L C -0.194 176.621 176.870 -0.092 0.000 1.163 77 L CA -0.237 54.528 54.840 -0.124 0.000 0.962 77 L CB 0.433 42.413 42.059 -0.133 0.000 1.258 77 L HN 0.075 nan 8.230 nan 0.000 0.513 78 D N 1.211 121.563 120.400 -0.080 0.000 2.907 78 D HA -0.211 4.415 4.640 -0.023 0.000 0.226 78 D C -0.305 175.962 176.300 -0.055 0.000 1.141 78 D CA 0.766 54.730 54.000 -0.059 0.000 0.779 78 D CB -1.003 39.767 40.800 -0.050 0.000 1.095 78 D HN 0.303 nan 8.370 nan 0.000 0.430 79 I N 0.702 121.236 120.570 -0.060 0.000 2.405 79 I HA 0.135 4.292 4.170 -0.023 0.000 0.280 79 I C 0.643 176.735 176.117 -0.040 0.000 1.027 79 I CA -0.576 60.694 61.300 -0.050 0.000 1.161 79 I CB 1.711 39.677 38.000 -0.056 0.000 1.300 79 I HN -0.065 nan 8.210 nan 0.000 0.463 80 S N 6.688 122.370 115.700 -0.030 0.000 4.085 80 S HA 0.214 4.670 4.470 -0.023 0.000 0.189 80 S C -0.012 174.579 174.600 -0.014 0.000 1.392 80 S CA -0.078 58.109 58.200 -0.021 0.000 0.972 80 S CB -0.720 62.470 63.200 -0.016 0.000 1.482 80 S HN 0.435 nan 8.310 nan 0.000 0.446 81 K N 1.332 121.723 120.400 -0.015 0.000 2.375 81 K HA 0.384 4.690 4.320 -0.023 0.000 0.249 81 K C -0.414 176.188 176.600 0.003 0.000 0.942 81 K CA -0.861 55.424 56.287 -0.003 0.000 0.806 81 K CB 1.514 34.013 32.500 -0.000 0.000 1.227 81 K HN 0.184 nan 8.250 nan 0.000 0.430 82 R N 2.619 123.134 120.500 0.025 0.000 3.268 82 R HA 0.256 4.582 4.340 -0.023 0.000 0.217 82 R C -0.436 175.877 176.300 0.022 0.000 1.568 82 R CA 0.221 56.343 56.100 0.037 0.000 1.322 82 R CB -0.669 29.674 30.300 0.071 0.000 1.280 82 R HN 0.373 nan 8.270 nan 0.000 0.667 83 I N 3.481 124.022 120.570 -0.049 0.000 2.533 83 I HA 0.468 4.624 4.170 -0.023 0.000 0.290 83 I C -0.100 175.919 176.117 -0.164 0.000 1.056 83 I CA -1.094 60.096 61.300 -0.183 0.000 1.057 83 I CB 1.947 39.818 38.000 -0.215 0.000 1.240 83 I HN 0.321 nan 8.210 nan 0.000 0.423 84 I N 2.303 122.748 120.570 -0.208 0.000 2.969 84 I HA 0.996 5.152 4.170 -0.023 0.000 0.307 84 I C -1.133 174.871 176.117 -0.188 0.000 1.149 84 I CA -0.754 60.458 61.300 -0.146 0.000 1.008 84 I CB 2.422 40.370 38.000 -0.086 0.000 1.232 84 I HN 0.559 nan 8.210 nan 0.000 0.435 85 A N 3.648 126.390 122.820 -0.130 0.000 2.393 85 A HA 0.850 5.156 4.320 -0.023 0.000 0.306 85 A C -0.823 176.697 177.584 -0.106 0.000 1.050 85 A CA -0.557 51.401 52.037 -0.131 0.000 0.724 85 A CB 1.763 20.707 19.000 -0.093 0.000 1.248 85 A HN 1.342 nan 8.150 nan 0.000 0.424 86 V N -0.068 119.766 119.914 -0.132 0.000 2.709 86 V HA 0.892 4.998 4.120 -0.023 0.000 0.308 86 V C -1.138 174.879 176.094 -0.129 0.000 1.062 86 V CA -0.800 61.432 62.300 -0.113 0.000 0.901 86 V CB 1.452 33.206 31.823 -0.115 0.000 1.003 86 V HN 1.181 nan 8.190 nan 0.000 0.425 87 L N 4.840 125.998 121.223 -0.108 0.000 2.568 87 L HA 0.693 5.019 4.340 -0.023 0.000 0.262 87 L C -1.130 175.733 176.870 -0.011 0.000 0.980 87 L CA 0.013 54.761 54.840 -0.153 0.000 0.882 87 L CB 1.725 43.617 42.059 -0.279 0.000 1.198 87 L HN 0.667 nan 8.230 nan 0.000 0.425 88 V N 6.854 126.814 119.914 0.078 0.000 2.347 88 V HA 0.549 4.655 4.120 -0.023 0.000 0.280 88 V C -1.987 174.253 176.094 0.245 0.000 1.021 88 V CA -1.353 61.059 62.300 0.186 0.000 0.847 88 V CB 1.409 33.368 31.823 0.227 0.000 0.990 88 V HN 0.586 nan 8.190 nan 0.000 0.444 89 P HA 0.137 nan 4.420 nan 0.000 0.274 89 P C -0.602 176.720 177.300 0.037 0.000 1.231 89 P CA -0.477 62.721 63.100 0.164 0.000 0.790 89 P CB 0.817 32.571 31.700 0.090 0.000 0.951 90 N N 0.677 119.363 118.700 -0.024 0.000 2.475 90 N HA 0.227 4.953 4.740 -0.023 0.000 0.267 90 N C 0.541 176.016 175.510 -0.059 0.000 1.169 90 N CA 0.140 53.168 53.050 -0.036 0.000 0.947 90 N CB 0.439 38.896 38.487 -0.049 0.000 1.061 90 N HN 0.370 nan 8.380 nan 0.000 0.466 101 A N -1.534 121.204 122.820 -0.137 0.000 2.571 101 A HA 0.436 4.742 4.320 -0.023 0.000 0.194 101 A C -0.534 176.761 177.584 -0.482 0.000 1.772 101 A CA 0.425 52.255 52.037 -0.345 0.000 1.517 101 A CB 0.155 18.896 19.000 -0.432 0.000 1.337 101 A HN 0.611 nan 8.150 nan 0.000 0.362 102 Y N 0.552 120.851 120.300 -0.002 0.000 2.376 102 Y HA 0.493 5.040 4.550 -0.005 0.000 0.340 102 Y C 0.861 176.765 175.900 0.006 0.000 0.965 102 Y CA -0.343 57.757 58.100 0.001 0.000 1.078 102 Y CB 1.828 40.288 38.460 -0.001 0.000 1.193 102 Y HN 0.331 nan 8.280 nan 0.000 0.452 103 D N 1.504 122.004 120.400 0.167 0.000 2.194 103 D HA -0.040 4.586 4.640 -0.023 0.000 0.204 103 D C -0.652 175.711 176.300 0.105 0.000 0.964 103 D CA 1.151 55.214 54.000 0.105 0.000 0.846 103 D CB 0.359 41.211 40.800 0.086 0.000 0.962 103 D HN 0.297 nan 8.370 nan 0.000 0.490 104 L N 0.263 121.556 121.223 0.117 0.000 2.505 104 L HA 0.459 4.785 4.340 -0.023 0.000 0.266 104 L C -1.889 174.984 176.870 0.005 0.000 0.954 104 L CA -0.532 54.343 54.840 0.058 0.000 0.852 104 L CB 2.074 44.158 42.059 0.042 0.000 1.282 104 L HN -0.089 nan 8.230 nan 0.000 0.403 105 E N 4.227 124.406 120.200 -0.035 0.000 2.281 105 E HA 0.809 5.145 4.350 -0.023 0.000 0.266 105 E C -1.908 174.625 176.600 -0.111 0.000 0.893 105 E CA -0.513 55.812 56.400 -0.124 0.000 0.798 105 E CB 1.651 31.263 29.700 -0.147 0.000 1.245 105 E HN 0.900 nan 8.360 nan 0.000 0.410 106 A N 4.887 127.616 122.820 -0.152 0.000 2.566 106 A HA 0.549 4.855 4.320 -0.023 0.000 0.297 106 A C -1.456 176.000 177.584 -0.214 0.000 1.059 106 A CA -0.650 51.276 52.037 -0.185 0.000 0.691 106 A CB 0.998 19.829 19.000 -0.282 0.000 1.282 106 A HN 0.590 nan 8.150 nan 0.000 0.401 107 I N 2.489 122.957 120.570 -0.170 0.000 2.355 107 I HA 0.387 4.543 4.170 -0.023 0.000 0.288 107 I C -0.345 175.637 176.117 -0.224 0.000 0.999 107 I CA -0.039 61.151 61.300 -0.183 0.000 1.163 107 I CB 1.482 39.443 38.000 -0.065 0.000 1.316 107 I HN 0.615 nan 8.210 nan 0.000 0.454 108 M N 6.444 125.828 119.600 -0.359 0.000 2.227 108 M HA 0.440 4.906 4.480 -0.023 0.000 0.335 108 M C -1.387 174.808 176.300 -0.175 0.000 1.053 108 M CA -0.565 54.571 55.300 -0.274 0.000 0.973 108 M CB 1.570 33.887 32.600 -0.472 0.000 1.623 108 M HN 0.307 nan 8.290 nan 0.000 0.434 109 Y N 2.111 122.601 120.300 0.317 0.000 2.341 109 Y HA 0.298 4.834 4.550 -0.023 0.000 0.337 109 Y C 0.459 176.619 175.900 0.434 0.000 1.014 109 Y CA -0.606 57.694 58.100 0.333 0.000 1.111 109 Y CB 1.034 39.749 38.460 0.424 0.000 1.194 109 Y HN 0.732 nan 8.280 nan 0.000 0.462 110 N N 1.305 120.248 118.700 0.406 0.000 2.705 110 N HA -0.151 4.575 4.740 -0.023 0.000 0.255 110 N C -2.863 172.868 175.510 0.368 0.000 1.008 110 N CA 0.248 53.513 53.050 0.358 0.000 0.742 110 N CB -1.165 37.564 38.487 0.405 0.000 0.906 110 N HN 0.379 nan 8.380 nan 0.000 0.541 111 P HA 0.178 nan 4.420 nan 0.000 0.271 111 P C -0.140 177.268 177.300 0.180 0.000 1.218 111 P CA 0.308 63.549 63.100 0.234 0.000 0.780 111 P CB 1.173 32.940 31.700 0.112 0.000 0.901 112 K N 2.974 123.477 120.400 0.172 0.000 2.525 112 K HA 0.396 4.702 4.320 -0.023 0.000 0.254 112 K C -0.838 175.828 176.600 0.109 0.000 0.934 112 K CA -0.795 55.571 56.287 0.131 0.000 0.802 112 K CB 1.666 34.249 32.500 0.138 0.000 1.295 112 K HN 0.348 nan 8.250 nan 0.000 0.433 113 I N 5.252 125.879 120.570 0.094 0.000 2.396 113 I HA 0.023 4.179 4.170 -0.023 0.000 0.289 113 I C 1.336 177.499 176.117 0.077 0.000 1.056 113 I CA -0.286 61.067 61.300 0.088 0.000 1.365 113 I CB 1.225 39.282 38.000 0.096 0.000 1.407 113 I HN 0.525 nan 8.210 nan 0.000 0.509 114 V N 1.747 121.695 119.914 0.056 0.000 3.643 114 V HA 0.295 4.401 4.120 -0.023 0.000 0.280 114 V C 0.505 176.599 176.094 -0.000 0.000 1.351 114 V CA 0.143 62.462 62.300 0.033 0.000 1.073 114 V CB 0.428 32.264 31.823 0.022 0.000 0.863 114 V HN 0.663 nan 8.190 nan 0.000 0.436 115 S N 0.274 115.971 115.700 -0.006 0.000 2.543 115 S HA 0.694 5.150 4.470 -0.023 0.000 0.274 115 S C -1.269 173.293 174.600 -0.063 0.000 1.149 115 S CA -0.251 57.898 58.200 -0.085 0.000 0.866 115 S CB 1.473 64.626 63.200 -0.079 0.000 1.111 115 S HN 1.060 nan 8.310 nan 0.000 0.457 116 H N -0.525 118.448 119.070 -0.161 0.000 3.046 116 H HA 0.738 5.280 4.556 -0.024 0.000 0.361 116 H C -0.440 174.790 175.328 -0.165 0.000 1.235 116 H CA -0.549 55.356 56.048 -0.237 0.000 1.146 116 H CB 0.664 30.041 29.762 -0.642 0.000 1.859 116 H HN 0.542 nan 8.280 nan 0.000 0.548 117 S N 0.562 116.295 115.700 0.056 0.000 2.593 117 S HA 0.160 4.616 4.470 -0.023 0.000 0.269 117 S C 0.923 175.619 174.600 0.160 0.000 1.334 117 S CA -0.247 57.990 58.200 0.061 0.000 1.015 117 S CB 1.282 64.527 63.200 0.074 0.000 0.912 117 S HN 0.520 nan 8.310 nan 0.000 0.541 118 V N 1.143 121.112 119.914 0.090 0.000 2.453 118 V HA -0.074 4.033 4.120 -0.023 0.000 0.247 118 V C 1.662 177.829 176.094 0.122 0.000 1.048 118 V CA 1.654 64.022 62.300 0.113 0.000 1.049 118 V CB -1.024 30.833 31.823 0.056 0.000 0.672 118 V HN 0.971 nan 8.190 nan 0.000 0.457 119 Q N 0.850 120.704 119.800 0.091 0.000 2.361 119 Q HA 0.009 4.335 4.340 -0.023 0.000 0.276 119 Q C -0.747 175.311 176.000 0.097 0.000 1.022 119 Q CA 0.173 56.020 55.803 0.075 0.000 0.898 119 Q CB 0.539 29.308 28.738 0.051 0.000 1.246 119 Q HN 0.442 nan 8.270 nan 0.000 0.410 120 D N 1.083 121.521 120.400 0.063 0.000 2.385 120 D HA 0.737 5.363 4.640 -0.023 0.000 0.254 120 D C -1.187 175.121 176.300 0.013 0.000 1.053 120 D CA -0.265 53.760 54.000 0.041 0.000 0.992 120 D CB 1.739 42.544 40.800 0.008 0.000 1.145 120 D HN 0.665 nan 8.370 nan 0.000 0.523 121 A N -0.427 122.389 122.820 -0.006 0.000 2.606 121 A HA 0.822 5.128 4.320 -0.023 0.000 0.293 121 A C -1.740 175.823 177.584 -0.036 0.000 1.082 121 A CA -0.447 51.577 52.037 -0.021 0.000 0.685 121 A CB 1.874 20.877 19.000 0.005 0.000 1.284 121 A HN 0.624 nan 8.150 nan 0.000 0.408 122 A N 0.690 123.477 122.820 -0.055 0.000 2.566 122 A HA 0.636 4.942 4.320 -0.023 0.000 0.297 122 A C -1.104 176.469 177.584 -0.019 0.000 1.059 122 A CA -0.495 51.522 52.037 -0.034 0.000 0.691 122 A CB 0.633 19.606 19.000 -0.044 0.000 1.282 122 A HN 1.004 nan 8.150 nan 0.000 0.401 123 L N 2.151 123.406 121.223 0.054 0.000 2.455 123 L HA 0.271 4.597 4.340 -0.023 0.000 0.272 123 L C 1.758 178.726 176.870 0.164 0.000 1.174 123 L CA 0.316 55.215 54.840 0.099 0.000 0.869 123 L CB 0.858 42.988 42.059 0.119 0.000 1.130 123 L HN 1.047 nan 8.230 nan 0.000 0.474 124 G N 1.803 110.693 108.800 0.150 0.000 2.471 124 G HA2 -0.185 3.761 3.960 -0.023 0.000 0.219 124 G HA3 -0.185 3.761 3.960 -0.023 0.000 0.219 124 G C 1.126 176.245 174.900 0.365 0.000 1.125 124 G CA 0.341 45.614 45.100 0.288 0.000 0.775 124 G HN 0.858 nan 8.290 nan 0.000 0.548 125 E N 0.757 121.095 120.200 0.231 0.000 2.479 125 E HA 0.318 4.654 4.350 -0.023 0.000 0.193 125 E C 1.112 177.820 176.600 0.179 0.000 1.049 125 E CA 0.455 56.967 56.400 0.187 0.000 0.870 125 E CB -0.369 29.402 29.700 0.119 0.000 0.944 125 E HN 0.429 nan 8.360 nan 0.000 0.492 129 G N -0.281 108.147 108.800 -0.620 0.000 2.730 129 G HA2 0.673 4.619 3.960 -0.023 0.000 0.289 129 G HA3 0.673 4.619 3.960 -0.023 0.000 0.289 129 G C -1.480 173.211 174.900 -0.349 0.000 1.341 129 G CA -0.451 44.353 45.100 -0.493 0.000 0.932 129 G HN 0.508 nan 8.290 nan 0.000 0.481 130 C N 0.311 119.614 119.300 0.004 0.000 2.891 130 C HA 0.466 4.912 4.460 -0.023 0.000 0.342 130 C C 1.505 176.610 174.990 0.192 0.000 1.126 130 C CA -0.639 58.513 59.018 0.223 0.000 1.322 130 C CB 0.381 28.437 27.740 0.528 0.000 1.763 130 C HN 0.737 nan 8.230 nan 0.000 0.491 131 L N 2.867 124.185 121.223 0.159 0.000 2.191 131 L HA -0.029 4.298 4.340 -0.023 0.000 0.212 131 L C 2.123 179.059 176.870 0.109 0.000 1.103 131 L CA 1.376 56.288 54.840 0.120 0.000 0.769 131 L CB -0.278 41.842 42.059 0.102 0.000 0.908 131 L HN 0.756 nan 8.230 nan 0.000 0.438 132 S N -1.114 114.665 115.700 0.132 0.000 2.575 132 S HA 0.123 4.579 4.470 -0.023 0.000 0.215 132 S C 0.436 175.133 174.600 0.161 0.000 0.966 132 S CA -0.050 58.215 58.200 0.109 0.000 0.911 132 S CB 0.319 63.564 63.200 0.076 0.000 0.780 132 S HN 0.032 nan 8.310 nan 0.000 0.514 133 V N 2.922 122.967 119.914 0.218 0.000 2.326 133 V HA 0.272 4.378 4.120 -0.023 0.000 0.281 133 V C -0.605 175.601 176.094 0.187 0.000 1.015 133 V CA -0.780 61.669 62.300 0.249 0.000 0.823 133 V CB 1.430 33.513 31.823 0.434 0.000 1.009 133 V HN 0.178 nan 8.190 nan 0.000 0.436 134 D N 6.528 127.007 120.400 0.132 0.000 3.057 134 D HA 0.290 4.916 4.640 -0.023 0.000 0.246 134 D C 0.448 176.803 176.300 0.091 0.000 1.238 134 D CA 0.101 54.160 54.000 0.099 0.000 0.949 134 D CB 0.321 41.164 40.800 0.071 0.000 1.086 134 D HN 0.741 nan 8.370 nan 0.000 0.487 135 R N -1.299 119.271 120.500 0.118 0.000 2.765 135 R HA 0.307 4.633 4.340 -0.023 0.000 0.277 135 R C -1.404 174.983 176.300 0.146 0.000 1.028 135 R CA -0.917 55.244 56.100 0.103 0.000 0.860 135 R CB 0.723 31.067 30.300 0.073 0.000 1.270 135 R HN -0.272 nan 8.270 nan 0.000 0.484 136 N N 0.430 119.203 118.700 0.121 0.000 2.430 136 N HA 0.437 5.163 4.740 -0.023 0.000 0.292 136 N C -1.171 174.436 175.510 0.161 0.000 1.051 136 N CA -0.594 52.544 53.050 0.146 0.000 0.917 136 N CB 2.268 40.816 38.487 0.102 0.000 1.164 136 N HN 0.350 nan 8.380 nan 0.000 0.484 137 V N 4.003 124.067 119.914 0.251 0.000 2.357 137 V HA 0.288 4.394 4.120 -0.023 0.000 0.281 137 V C -1.888 174.331 176.094 0.208 0.000 1.015 137 V CA -1.333 61.097 62.300 0.216 0.000 0.827 137 V CB 1.433 33.411 31.823 0.258 0.000 1.018 137 V HN 0.579 nan 8.190 nan 0.000 0.432 138 P HA 0.540 nan 4.420 nan 0.000 0.272 138 P C 0.129 177.308 177.300 -0.203 0.000 1.230 138 P CA 0.495 63.637 63.100 0.069 0.000 0.788 138 P CB 1.414 33.232 31.700 0.196 0.000 0.949 139 G N 0.097 108.516 108.800 -0.634 0.000 2.402 139 G HA2 0.074 4.020 3.960 -0.023 0.000 0.666 139 G HA3 0.074 4.020 3.960 -0.023 0.000 0.666 139 G C -1.765 172.829 174.900 -0.510 0.000 1.402 139 G CA -0.994 43.510 45.100 -0.994 0.000 0.920 139 G HN 0.265 nan 8.290 nan 0.000 0.651 140 Y N 0.015 120.081 120.300 -0.389 0.000 2.393 140 Y HA 0.420 4.956 4.550 -0.024 0.000 0.338 140 Y C 1.152 177.014 175.900 -0.063 0.000 1.029 140 Y CA -0.858 57.169 58.100 -0.122 0.000 1.239 140 Y CB 1.419 39.847 38.460 -0.054 0.000 1.170 140 Y HN 0.386 nan 8.280 nan 0.000 0.515 141 V N 5.569 125.579 119.914 0.160 0.000 2.356 141 V HA 0.105 4.211 4.120 -0.023 0.000 0.258 141 V C 0.006 176.127 176.094 0.045 0.000 1.065 141 V CA -0.871 61.491 62.300 0.103 0.000 0.935 141 V CB 0.109 32.013 31.823 0.135 0.000 1.061 141 V HN 0.488 nan 8.190 nan 0.000 0.484 142 V N 7.532 127.453 119.914 0.011 0.000 2.446 142 V HA 0.289 4.395 4.120 -0.023 0.000 0.276 142 V C 0.660 176.691 176.094 -0.106 0.000 1.030 142 V CA 0.198 62.477 62.300 -0.036 0.000 1.033 142 V CB -0.200 31.602 31.823 -0.035 0.000 0.993 142 V HN 0.843 nan 8.190 nan 0.000 0.477 143 R N 2.693 123.122 120.500 -0.119 0.000 2.987 143 R HA 0.558 4.884 4.340 -0.023 0.000 0.248 143 R C -0.843 175.341 176.300 -0.194 0.000 1.264 143 R CA -1.145 54.827 56.100 -0.212 0.000 1.026 143 R CB 1.167 31.394 30.300 -0.121 0.000 1.286 143 R HN 0.642 nan 8.270 nan 0.000 0.483 144 H N 0.024 119.065 119.070 -0.049 0.000 2.652 144 H HA 0.159 4.701 4.556 -0.024 0.000 0.349 144 H C 0.676 176.008 175.328 0.005 0.000 1.099 144 H CA 0.252 56.286 56.048 -0.024 0.000 1.417 144 H CB 1.643 31.387 29.762 -0.030 0.000 1.457 144 H HN 0.817 nan 8.280 nan 0.000 0.568 145 A N 4.286 127.194 122.820 0.146 0.000 1.873 145 A HA -0.084 4.222 4.320 -0.023 0.000 0.215 145 A C 1.031 178.668 177.584 0.089 0.000 1.186 145 A CA 1.153 53.242 52.037 0.086 0.000 0.616 145 A CB 0.115 19.155 19.000 0.066 0.000 0.823 145 A HN 0.563 nan 8.150 nan 0.000 0.442 146 R N -1.757 118.805 120.500 0.104 0.000 2.670 146 R HA 0.549 4.875 4.340 -0.023 0.000 0.289 146 R C -1.242 175.112 176.300 0.090 0.000 0.965 146 R CA 0.006 56.154 56.100 0.080 0.000 0.899 146 R CB 2.469 32.801 30.300 0.053 0.000 1.173 146 R HN 0.343 nan 8.270 nan 0.000 0.456 147 V N -1.588 118.370 119.914 0.074 0.000 2.971 147 V HA 0.692 4.798 4.120 -0.023 0.000 0.309 147 V C -0.732 175.394 176.094 0.054 0.000 1.130 147 V CA -0.709 61.633 62.300 0.071 0.000 0.964 147 V CB 2.360 34.239 31.823 0.093 0.000 1.029 147 V HN 0.659 nan 8.190 nan 0.000 0.427 148 T N 3.000 117.580 114.554 0.043 0.000 2.771 148 T HA 0.704 5.040 4.350 -0.023 0.000 0.281 148 T C -0.472 174.262 174.700 0.057 0.000 0.982 148 T CA -0.335 61.788 62.100 0.039 0.000 0.978 148 T CB 1.372 70.248 68.868 0.013 0.000 0.930 148 T HN 0.753 nan 8.240 nan 0.000 0.447 149 V N 3.613 123.575 119.914 0.080 0.000 2.540 149 V HA 0.444 4.550 4.120 -0.023 0.000 0.302 149 V C -0.613 175.562 176.094 0.135 0.000 1.035 149 V CA -0.952 61.417 62.300 0.115 0.000 0.873 149 V CB 2.116 34.020 31.823 0.136 0.000 0.992 149 V HN 0.779 nan 8.190 nan 0.000 0.428 150 D N 3.235 123.701 120.400 0.110 0.000 2.163 150 D HA 0.702 5.328 4.640 -0.023 0.000 0.248 150 D C -0.820 175.567 176.300 0.145 0.000 1.035 150 D CA 0.259 54.274 54.000 0.025 0.000 0.872 150 D CB 1.737 42.523 40.800 -0.023 0.000 1.183 150 D HN 0.595 nan 8.370 nan 0.000 0.445 151 Y N -0.809 119.438 120.300 -0.088 0.000 2.713 151 Y HA 0.661 5.197 4.550 -0.024 0.000 0.335 151 Y C -2.008 173.809 175.900 -0.139 0.000 1.222 151 Y CA -1.429 56.691 58.100 0.033 0.000 1.061 151 Y CB 0.636 39.161 38.460 0.107 0.000 1.314 151 Y HN 0.131 nan 8.280 nan 0.000 0.453 152 F N 1.651 121.836 119.950 0.391 0.000 2.522 152 F HA 0.476 4.989 4.527 -0.023 0.000 0.324 152 F C -0.123 176.009 175.800 0.554 0.000 1.077 152 F CA -0.693 57.459 58.000 0.253 0.000 0.944 152 F CB 1.579 40.599 39.000 0.032 0.000 1.175 152 F HN 0.688 nan 8.300 nan 0.000 0.468 153 D N 0.375 121.115 120.400 0.566 0.000 2.506 153 D HA 0.199 4.825 4.640 -0.023 0.000 0.272 153 D C 0.912 177.458 176.300 0.410 0.000 1.214 153 D CA -0.704 53.629 54.000 0.554 0.000 1.067 153 D CB 0.455 41.510 40.800 0.424 0.000 1.117 153 D HN 0.602 nan 8.370 nan 0.000 0.578 154 K N -0.808 119.771 120.400 0.297 0.000 2.211 154 K HA -0.177 4.129 4.320 -0.023 0.000 0.204 154 K C 0.132 176.787 176.600 0.093 0.000 1.047 154 K CA 1.336 57.660 56.287 0.062 0.000 0.935 154 K CB -0.292 32.276 32.500 0.113 0.000 0.728 154 K HN 0.283 nan 8.250 nan 0.000 0.452 155 D N 0.422 120.904 120.400 0.136 0.000 2.328 155 D HA 0.059 4.686 4.640 -0.023 0.000 0.226 155 D C 0.846 177.191 176.300 0.075 0.000 1.066 155 D CA 0.862 54.921 54.000 0.099 0.000 0.861 155 D CB 0.655 41.503 40.800 0.079 0.000 0.912 155 D HN 0.564 nan 8.370 nan 0.000 0.521 156 G N 1.314 110.158 108.800 0.073 0.000 2.148 156 G HA2 -0.252 3.694 3.960 -0.023 0.000 0.254 156 G HA3 -0.252 3.694 3.960 -0.023 0.000 0.254 156 G C 0.118 174.959 174.900 -0.097 0.000 0.981 156 G CA -0.182 44.749 45.100 -0.282 0.000 0.670 156 G HN 0.223 nan 8.290 nan 0.000 0.528 157 E N 0.478 120.679 120.200 0.000 0.000 2.289 157 E HA 0.288 4.624 4.350 -0.023 0.000 0.278 157 E C 0.422 176.860 176.600 -0.270 0.000 1.032 157 E CA -0.343 55.991 56.400 -0.110 0.000 0.854 157 E CB 1.363 30.992 29.700 -0.118 0.000 1.046 157 E HN 0.432 nan 8.360 nan 0.000 0.409 158 K N 3.037 123.144 120.400 -0.489 0.000 2.249 158 K HA 0.145 4.451 4.320 -0.023 0.000 0.280 158 K C -0.581 175.509 176.600 -0.851 0.000 1.033 158 K CA -0.261 55.511 56.287 -0.858 0.000 0.946 158 K CB 0.554 32.609 32.500 -0.742 0.000 1.005 158 K HN 0.478 nan 8.250 nan 0.000 0.469 159 H N 2.793 121.395 119.070 -0.779 0.000 2.637 159 H HA 0.287 4.830 4.556 -0.023 0.000 0.363 159 H C -0.857 174.155 175.328 -0.527 0.000 1.131 159 H CA -0.821 54.819 56.048 -0.679 0.000 1.183 159 H CB 2.083 31.189 29.762 -1.093 0.000 1.637 159 H HN 0.495 nan 8.280 nan 0.000 0.531 160 R N 3.572 123.970 120.500 -0.171 0.000 2.473 160 R HA 0.411 4.737 4.340 -0.023 0.000 0.303 160 R C -1.024 175.279 176.300 0.004 0.000 1.002 160 R CA -0.471 55.580 56.100 -0.081 0.000 0.884 160 R CB 0.538 30.784 30.300 -0.091 0.000 1.173 160 R HN 0.667 nan 8.270 nan 0.000 0.464 161 I N -0.438 120.174 120.570 0.070 0.000 2.846 161 I HA 0.602 4.758 4.170 -0.023 0.000 0.307 161 I C -1.142 175.017 176.117 0.070 0.000 1.053 161 I CA -1.181 60.173 61.300 0.089 0.000 1.050 161 I CB 2.486 40.579 38.000 0.155 0.000 1.239 161 I HN 0.395 nan 8.210 nan 0.000 0.439 162 K N 4.746 125.180 120.400 0.056 0.000 2.244 162 K HA 0.720 5.026 4.320 -0.023 0.000 0.260 162 K C -1.393 175.237 176.600 0.049 0.000 0.951 162 K CA -0.569 55.746 56.287 0.046 0.000 0.826 162 K CB 2.390 34.909 32.500 0.031 0.000 1.108 162 K HN 0.526 nan 8.250 nan 0.000 0.433 163 L N 3.070 124.323 121.223 0.050 0.000 2.354 163 L HA 0.585 4.911 4.340 -0.023 0.000 0.269 163 L C -0.385 176.514 176.870 0.049 0.000 1.005 163 L CA -0.850 54.019 54.840 0.049 0.000 0.819 163 L CB 1.875 43.961 42.059 0.044 0.000 1.311 163 L HN 0.663 nan 8.230 nan 0.000 0.423 164 K N 0.174 120.604 120.400 0.051 0.000 2.466 164 K HA 0.824 5.130 4.320 -0.023 0.000 0.277 164 K C 0.238 176.875 176.600 0.062 0.000 1.039 164 K CA -0.367 55.952 56.287 0.052 0.000 0.904 164 K CB 1.458 33.986 32.500 0.046 0.000 1.506 164 K HN 0.605 nan 8.250 nan 0.000 0.441 165 G N 0.789 109.627 108.800 0.064 0.000 2.627 165 G HA2 -0.440 3.506 3.960 -0.023 0.000 0.312 165 G HA3 -0.440 3.506 3.960 -0.023 0.000 0.312 165 G C 0.473 175.441 174.900 0.115 0.000 1.299 165 G CA 1.059 46.212 45.100 0.087 0.000 0.989 165 G HN 0.840 nan 8.290 nan 0.000 0.547 166 Y N 2.338 122.643 120.300 0.009 0.000 2.128 166 Y HA -0.167 4.371 4.550 -0.020 0.000 0.284 166 Y C 3.063 178.966 175.900 0.005 0.000 1.154 166 Y CA 2.803 60.906 58.100 0.005 0.000 1.149 166 Y CB -0.438 38.023 38.460 0.002 0.000 0.976 166 Y HN 0.471 nan 8.280 nan 0.000 0.505 167 N N -0.503 118.260 118.700 0.105 0.000 2.104 167 N HA -0.208 4.518 4.740 -0.023 0.000 0.190 167 N C 2.179 177.663 175.510 -0.043 0.000 1.024 167 N CA 1.456 54.512 53.050 0.010 0.000 0.853 167 N CB -0.871 37.655 38.487 0.066 0.000 1.008 167 N HN 0.394 nan 8.380 nan 0.000 0.424 168 S N 0.543 116.240 115.700 -0.005 0.000 2.368 168 S HA -0.045 4.411 4.470 -0.023 0.000 0.225 168 S C 1.881 176.463 174.600 -0.030 0.000 1.030 168 S CA 0.592 58.794 58.200 0.004 0.000 0.999 168 S CB -0.113 63.108 63.200 0.036 0.000 0.844 168 S HN 0.107 nan 8.310 nan 0.000 0.459 169 I N 1.608 122.133 120.570 -0.075 0.000 2.179 169 I HA -0.102 4.054 4.170 -0.023 0.000 0.242 169 I C 2.496 178.533 176.117 -0.132 0.000 1.088 169 I CA 1.027 62.265 61.300 -0.103 0.000 1.357 169 I CB -1.655 36.259 38.000 -0.144 0.000 1.051 169 I HN 0.216 nan 8.210 nan 0.000 0.409 170 V N 0.728 120.490 119.914 -0.253 0.000 2.287 170 V HA -0.252 3.854 4.120 -0.023 0.000 0.248 170 V C 2.696 178.735 176.094 -0.092 0.000 1.053 170 V CA 1.519 63.675 62.300 -0.240 0.000 1.027 170 V CB -0.652 30.976 31.823 -0.325 0.000 0.646 170 V HN 0.195 nan 8.190 nan 0.000 0.447 171 V N -0.538 119.333 119.914 -0.073 0.000 2.343 171 V HA -0.312 3.794 4.120 -0.023 0.000 0.247 171 V C 2.450 178.544 176.094 -0.000 0.000 1.051 171 V CA 2.034 64.313 62.300 -0.035 0.000 1.036 171 V CB -0.751 31.053 31.823 -0.031 0.000 0.654 171 V HN 0.589 nan 8.190 nan 0.000 0.451 172 Q N -0.769 119.032 119.800 0.002 0.000 2.124 172 Q HA -0.260 4.066 4.340 -0.023 0.000 0.202 172 Q C 2.180 178.174 176.000 -0.009 0.000 0.977 172 Q CA 2.035 57.840 55.803 0.003 0.000 0.850 172 Q CB -0.313 28.422 28.738 -0.005 0.000 0.901 172 Q HN 0.841 nan 8.270 nan 0.000 0.429 173 H N 0.590 119.597 119.070 -0.105 0.000 2.321 173 H HA -0.122 4.421 4.556 -0.022 0.000 0.300 173 H C 1.802 177.048 175.328 -0.137 0.000 1.087 173 H CA 1.528 57.492 56.048 -0.139 0.000 1.319 173 H CB 0.421 30.108 29.762 -0.126 0.000 1.379 173 H HN 0.112 nan 8.280 nan 0.000 0.501 174 E N 0.592 120.900 120.200 0.180 0.000 2.072 174 E HA -0.120 4.216 4.350 -0.023 0.000 0.191 174 E C 2.513 179.162 176.600 0.081 0.000 0.985 174 E CA 0.938 57.451 56.400 0.187 0.000 0.801 174 E CB -0.189 29.576 29.700 0.110 0.000 0.750 174 E HN 0.631 nan 8.360 nan 0.000 0.452 175 I N 1.564 122.149 120.570 0.025 0.000 2.361 175 I HA -0.248 3.908 4.170 -0.023 0.000 0.251 175 I C 1.796 177.903 176.117 -0.017 0.000 1.133 175 I CA 1.009 62.318 61.300 0.016 0.000 1.413 175 I CB -0.224 37.788 38.000 0.021 0.000 1.073 175 I HN -0.044 nan 8.210 nan 0.000 0.424 176 D N 0.085 120.429 120.400 -0.093 0.000 2.117 176 D HA -0.197 4.429 4.640 -0.023 0.000 0.197 176 D C 2.124 178.339 176.300 -0.142 0.000 0.987 176 D CA 1.245 55.143 54.000 -0.169 0.000 0.829 176 D CB -0.305 40.305 40.800 -0.317 0.000 0.961 176 D HN 0.349 nan 8.370 nan 0.000 0.460 177 H N 0.442 119.456 119.070 -0.092 0.000 2.387 177 H HA -0.083 4.459 4.556 -0.024 0.000 0.299 177 H C 2.180 177.480 175.328 -0.047 0.000 1.099 177 H CA 1.001 57.007 56.048 -0.071 0.000 1.315 177 H CB -0.306 29.437 29.762 -0.033 0.000 1.380 177 H HN 0.366 nan 8.280 nan 0.000 0.513 178 I N -1.918 118.706 120.570 0.091 0.000 3.444 178 I HA -0.004 4.152 4.170 -0.023 0.000 0.287 178 I C 0.530 176.663 176.117 0.026 0.000 1.302 178 I CA 0.856 62.184 61.300 0.047 0.000 1.368 178 I CB 0.015 38.038 38.000 0.040 0.000 1.048 178 I HN -0.082 nan 8.210 nan 0.000 0.487 179 N N 1.541 120.247 118.700 0.010 0.000 2.200 179 N HA 0.186 4.912 4.740 -0.023 0.000 0.224 179 N C 1.153 176.651 175.510 -0.019 0.000 1.179 179 N CA 0.783 53.830 53.050 -0.005 0.000 0.877 179 N CB 1.182 39.660 38.487 -0.014 0.000 1.072 179 N HN 0.548 nan 8.380 nan 0.000 0.519 180 G N 1.260 110.053 108.800 -0.011 0.000 2.176 180 G HA2 -0.265 3.681 3.960 -0.023 0.000 0.252 180 G HA3 -0.265 3.681 3.960 -0.023 0.000 0.252 180 G C -0.092 174.770 174.900 -0.064 0.000 1.024 180 G CA 0.021 45.110 45.100 -0.019 0.000 0.755 180 G HN 0.317 nan 8.290 nan 0.000 0.507 181 I N 0.673 121.173 120.570 -0.117 0.000 2.441 181 I HA 0.540 4.696 4.170 -0.023 0.000 0.295 181 I C 0.439 176.343 176.117 -0.354 0.000 0.994 181 I CA -1.046 60.130 61.300 -0.205 0.000 1.144 181 I CB 1.475 39.358 38.000 -0.195 0.000 1.314 181 I HN -0.061 nan 8.210 nan 0.000 0.445 182 M N 4.746 124.070 119.600 -0.461 0.000 2.537 182 M HA 0.279 4.745 4.480 -0.023 0.000 0.324 182 M C 0.743 176.581 176.300 -0.769 0.000 1.187 182 M CA -0.696 54.168 55.300 -0.726 0.000 0.993 182 M CB 1.236 33.149 32.600 -1.145 0.000 1.666 182 M HN 0.646 nan 8.290 nan 0.000 0.461 183 F N 1.722 121.256 119.950 -0.692 0.000 2.126 183 F HA -0.266 4.248 4.527 -0.021 0.000 0.299 183 F C 1.789 177.428 175.800 -0.268 0.000 1.096 183 F CA 1.531 59.278 58.000 -0.422 0.000 1.255 183 F CB -1.458 37.415 39.000 -0.210 0.000 0.997 183 F HN 0.629 nan 8.300 nan 0.000 0.479 184 Y N -0.016 119.686 120.300 -0.995 0.000 2.574 184 Y HA 0.043 4.579 4.550 -0.023 0.000 0.294 184 Y C 1.377 177.098 175.900 -0.298 0.000 1.142 184 Y CA 0.206 57.941 58.100 -0.608 0.000 1.314 184 Y CB -1.859 36.161 38.460 -0.734 0.000 0.991 184 Y HN 0.081 nan 8.280 nan 0.000 0.555 185 D N 1.110 121.378 120.400 -0.221 0.000 2.264 185 D HA -0.092 4.534 4.640 -0.023 0.000 0.208 185 D C 1.355 177.608 176.300 -0.077 0.000 0.966 185 D CA 1.048 54.992 54.000 -0.093 0.000 0.864 185 D CB -0.160 40.536 40.800 -0.173 0.000 0.933 185 D HN 0.506 nan 8.370 nan 0.000 0.499 186 R N -0.093 120.354 120.500 -0.089 0.000 2.466 186 R HA 0.314 4.640 4.340 -0.023 0.000 0.279 186 R C 0.171 176.457 176.300 -0.022 0.000 0.976 186 R CA -0.125 55.938 56.100 -0.061 0.000 1.081 186 R CB 0.721 30.973 30.300 -0.080 0.000 1.215 186 R HN 0.110 nan 8.270 nan 0.000 0.546 187 I N 1.634 122.196 120.570 -0.013 0.000 2.331 187 I HA 0.055 4.211 4.170 -0.023 0.000 0.292 187 I C 0.278 176.374 176.117 -0.035 0.000 0.998 187 I CA -0.803 60.486 61.300 -0.019 0.000 1.267 187 I CB 1.023 39.012 38.000 -0.018 0.000 1.386 187 I HN 0.069 nan 8.210 nan 0.000 0.476 188 N N 6.187 124.865 118.700 -0.036 0.000 2.414 188 N HA -0.070 4.656 4.740 -0.023 0.000 0.268 188 N C 0.853 176.339 175.510 -0.040 0.000 1.286 188 N CA 0.621 53.654 53.050 -0.028 0.000 0.896 188 N CB 0.801 39.283 38.487 -0.009 0.000 1.093 188 N HN 0.626 nan 8.380 nan 0.000 0.480 189 E N 3.503 123.685 120.200 -0.030 0.000 2.017 189 E HA -0.233 4.103 4.350 -0.023 0.000 0.193 189 E C 1.201 177.787 176.600 -0.024 0.000 0.997 189 E CA 1.510 57.891 56.400 -0.032 0.000 0.804 189 E CB 0.067 29.751 29.700 -0.026 0.000 0.757 189 E HN 0.527 nan 8.360 nan 0.000 0.448 190 K N 0.772 121.165 120.400 -0.012 0.000 1.988 190 K HA -0.142 4.164 4.320 -0.023 0.000 0.221 190 K C 0.694 177.296 176.600 0.004 0.000 1.053 190 K CA 1.457 57.743 56.287 -0.002 0.000 0.959 190 K CB -0.232 32.272 32.500 0.005 0.000 0.728 190 K HN 0.014 nan 8.250 nan 0.000 0.447 191 D N -1.534 118.870 120.400 0.008 0.000 2.469 191 D HA 0.232 4.858 4.640 -0.023 0.000 0.251 191 D C -2.295 173.995 176.300 -0.017 0.000 1.173 191 D CA -2.481 51.532 54.000 0.022 0.000 0.882 191 D CB 1.491 42.322 40.800 0.052 0.000 1.129 191 D HN -0.209 nan 8.370 nan 0.000 0.549 192 P HA -0.047 nan 4.420 nan 0.000 0.216 192 P C 0.378 177.342 177.300 -0.561 0.000 1.150 192 P CA 1.007 63.916 63.100 -0.318 0.000 0.837 192 P CB 0.076 31.538 31.700 -0.396 0.000 0.786 193 F N -1.376 118.472 119.950 -0.169 0.000 2.837 193 F HA 0.387 4.900 4.527 -0.024 0.000 0.298 193 F C 0.977 176.834 175.800 0.094 0.000 1.161 193 F CA -0.827 56.987 58.000 -0.310 0.000 1.353 193 F CB -0.503 38.260 39.000 -0.396 0.000 0.951 193 F HN -0.214 nan 8.300 nan 0.000 0.508 194 A N 0.914 123.864 122.820 0.215 0.000 2.450 194 A HA 0.492 4.798 4.320 -0.023 0.000 0.255 194 A C 0.130 177.865 177.584 0.250 0.000 1.096 194 A CA -0.362 51.795 52.037 0.201 0.000 0.778 194 A CB 0.070 19.137 19.000 0.112 0.000 1.031 194 A HN 0.248 nan 8.150 nan 0.000 0.494 195 V N 1.570 121.601 119.914 0.195 0.000 2.277 195 V HA 0.441 4.547 4.120 -0.023 0.000 0.269 195 V C 0.058 176.194 176.094 0.070 0.000 1.036 195 V CA -0.829 61.545 62.300 0.123 0.000 0.821 195 V CB -0.009 31.876 31.823 0.103 0.000 1.052 195 V HN 0.893 nan 8.190 nan 0.000 0.462 196 K N 2.806 123.239 120.400 0.054 0.000 2.138 196 K HA 0.226 4.532 4.320 -0.023 0.000 0.251 196 K C 0.022 176.637 176.600 0.025 0.000 1.015 196 K CA -0.522 55.788 56.287 0.038 0.000 0.917 196 K CB 0.854 33.374 32.500 0.034 0.000 1.021 196 K HN 0.870 nan 8.250 nan 0.000 0.485 197 D N 0.262 120.676 120.400 0.024 0.000 2.417 197 D HA 0.163 4.789 4.640 -0.023 0.000 0.250 197 D C 0.608 176.920 176.300 0.019 0.000 1.166 197 D CA 1.797 55.809 54.000 0.020 0.000 0.881 197 D CB 0.326 41.139 40.800 0.021 0.000 1.164 197 D HN 0.682 nan 8.370 nan 0.000 0.467 198 G N 2.800 111.610 108.800 0.016 0.000 2.175 198 G HA2 -0.238 3.709 3.960 -0.023 0.000 0.244 198 G HA3 -0.238 3.709 3.960 -0.023 0.000 0.244 198 G C -0.050 174.857 174.900 0.012 0.000 0.982 198 G CA 0.135 45.246 45.100 0.018 0.000 0.641 198 G HN 0.590 nan 8.290 nan 0.000 0.527 199 L N 1.229 122.452 121.223 -0.000 0.000 2.265 199 L HA 0.852 5.178 4.340 -0.023 0.000 0.289 199 L C -0.058 176.786 176.870 -0.043 0.000 1.033 199 L CA -1.319 53.508 54.840 -0.021 0.000 0.814 199 L CB 1.273 43.315 42.059 -0.029 0.000 1.203 199 L HN 0.225 nan 8.230 nan 0.000 0.423 200 L N 6.603 127.800 121.223 -0.043 0.000 2.264 200 L HA 0.519 4.845 4.340 -0.023 0.000 0.289 200 L C -0.766 176.048 176.870 -0.094 0.000 1.044 200 L CA -0.045 54.765 54.840 -0.049 0.000 0.807 200 L CB 0.779 42.828 42.059 -0.018 0.000 1.192 200 L HN 0.438 nan 8.230 nan 0.000 0.425 201 I N 6.793 127.287 120.570 -0.125 0.000 2.304 201 I HA 0.238 4.394 4.170 -0.023 0.000 0.291 201 I C -0.188 175.883 176.117 -0.076 0.000 1.018 201 I CA -0.341 60.848 61.300 -0.186 0.000 1.260 201 I CB 0.929 38.764 38.000 -0.274 0.000 1.390 201 I HN 0.538 nan 8.210 nan 0.000 0.475 202 L N 7.012 128.212 121.223 -0.039 0.000 2.276 202 L HA 0.542 4.868 4.340 -0.023 0.000 0.286 202 L C 0.342 177.234 176.870 0.037 0.000 1.061 202 L CA -0.191 54.657 54.840 0.014 0.000 0.807 202 L CB 0.920 43.008 42.059 0.048 0.000 1.177 202 L HN 0.602 nan 8.230 nan 0.000 0.429 203 E N 0.000 120.218 120.200 0.031 0.000 2.725 203 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 203 E CA 0.000 56.420 56.400 0.034 0.000 0.976 203 E CB 0.000 29.726 29.700 0.044 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440