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 2pq5_1_D DATA FIRST_RESID 25 DATA SEQUENCE PPTLASLQRL LWVRQAATLN HIDEVWPSLF LGDAYAARDK SKLIQLGITH DATA SEQUENCE VVNAAAGKFQ VDTGAKFYRG MSLEYYGIEA DDNPFFDLSV YFLPVARYIR DATA SEQUENCE AALSVPQGRV LVHCAMGVSR SATLVLAFLM IYENMTLVEA IQTVQAHRNI DATA SEQUENCE CPNSGFLRQL QVLDNRLGR 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.306 177.300 0.010 0.000 1.155 25 P CA 0.000 63.103 63.100 0.006 0.000 0.800 25 P CB 0.000 31.703 31.700 0.005 0.000 0.726 26 P HA 0.251 nan 4.420 nan 0.000 0.269 26 P C -0.100 177.212 177.300 0.020 0.000 1.209 26 P CA 0.279 63.389 63.100 0.016 0.000 0.776 26 P CB 0.995 32.706 31.700 0.017 0.000 0.876 27 T N -1.024 113.543 114.554 0.022 0.000 2.881 27 T HA 0.239 4.600 4.350 0.019 0.000 0.278 27 T C 1.459 176.177 174.700 0.030 0.000 0.982 27 T CA -0.919 61.196 62.100 0.024 0.000 0.989 27 T CB 0.807 69.688 68.868 0.022 0.000 1.058 27 T HN 0.261 nan 8.240 nan 0.000 0.529 28 L N 1.054 122.295 121.223 0.030 0.000 1.963 28 L HA -0.191 4.160 4.340 0.019 0.000 0.220 28 L C 3.070 179.961 176.870 0.035 0.000 1.076 28 L CA 2.368 57.227 54.840 0.032 0.000 0.772 28 L CB -1.069 41.005 42.059 0.025 0.000 0.892 28 L HN 0.996 nan 8.230 nan 0.000 0.435 29 A N -0.669 122.170 122.820 0.031 0.000 1.915 29 A HA -0.336 3.995 4.320 0.019 0.000 0.220 29 A C 2.393 180.008 177.584 0.052 0.000 1.198 29 A CA 2.853 54.913 52.037 0.037 0.000 0.647 29 A CB -1.094 17.925 19.000 0.031 0.000 0.825 29 A HN 0.672 nan 8.150 nan 0.000 0.456 30 S N -0.738 114.989 115.700 0.044 0.000 2.436 30 S HA 0.080 4.562 4.470 0.019 0.000 0.228 30 S C 1.810 176.439 174.600 0.048 0.000 1.014 30 S CA 1.086 59.312 58.200 0.044 0.000 0.950 30 S CB -0.506 62.713 63.200 0.032 0.000 0.784 30 S HN 0.441 nan 8.310 nan 0.000 0.504 31 L N 1.349 122.600 121.223 0.047 0.000 2.109 31 L HA -0.086 4.265 4.340 0.019 0.000 0.207 31 L C 3.035 179.946 176.870 0.068 0.000 1.086 31 L CA 1.193 56.063 54.840 0.050 0.000 0.760 31 L CB -0.557 41.529 42.059 0.046 0.000 0.910 31 L HN 0.453 nan 8.230 nan 0.000 0.437 32 Q N -0.201 119.645 119.800 0.077 0.000 2.016 32 Q HA -0.219 4.132 4.340 0.019 0.000 0.200 32 Q C 2.227 178.330 176.000 0.172 0.000 0.978 32 Q CA 1.101 56.969 55.803 0.109 0.000 0.833 32 Q CB -0.377 28.410 28.738 0.082 0.000 0.895 32 Q HN 0.389 nan 8.270 nan 0.000 0.427 33 R N 0.511 121.109 120.500 0.162 0.000 2.113 33 R HA -0.201 4.150 4.340 0.019 0.000 0.244 33 R C 2.349 178.706 176.300 0.096 0.000 1.142 33 R CA 1.566 57.770 56.100 0.173 0.000 0.953 33 R CB -0.479 29.890 30.300 0.116 0.000 0.860 33 R HN 0.197 nan 8.270 nan 0.000 0.438 34 L N 0.773 122.036 121.223 0.066 0.000 2.042 34 L HA -0.170 4.181 4.340 0.019 0.000 0.210 34 L C 1.838 178.733 176.870 0.041 0.000 1.076 34 L CA 1.724 56.585 54.840 0.035 0.000 0.749 34 L CB -0.256 41.823 42.059 0.032 0.000 0.893 34 L HN 0.194 nan 8.230 nan 0.000 0.432 35 L N -2.745 118.529 121.223 0.084 0.000 2.102 35 L HA -0.134 4.217 4.340 0.019 0.000 0.202 35 L C 2.278 179.234 176.870 0.142 0.000 1.076 35 L CA 1.164 56.063 54.840 0.098 0.000 0.761 35 L CB -0.745 41.380 42.059 0.109 0.000 0.921 35 L HN 0.490 nan 8.230 nan 0.000 0.444 36 W N 0.427 121.729 121.300 0.003 0.000 2.452 36 W HA -0.082 4.589 4.660 0.018 0.000 0.313 36 W C 2.207 178.726 176.519 -0.001 0.000 1.176 36 W CA 1.060 58.405 57.345 0.001 0.000 1.350 36 W CB -0.679 28.781 29.460 -0.001 0.000 1.148 36 W HN -0.237 nan 8.180 nan 0.000 0.498 37 V N 1.883 121.579 119.914 -0.364 0.000 2.324 37 V HA -0.185 3.947 4.120 0.019 0.000 0.250 37 V C 1.882 177.695 176.094 -0.469 0.000 1.060 37 V CA 2.463 64.332 62.300 -0.719 0.000 1.042 37 V CB -2.032 29.580 31.823 -0.351 0.000 0.650 37 V HN 0.303 nan 8.190 nan 0.000 0.450 38 R N 0.557 120.912 120.500 -0.242 0.000 2.247 38 R HA 0.685 5.036 4.340 0.019 0.000 0.329 38 R C -0.233 175.999 176.300 -0.113 0.000 1.014 38 R CA -0.334 55.670 56.100 -0.159 0.000 0.907 38 R CB 0.108 30.349 30.300 -0.098 0.000 1.146 38 R HN 0.624 nan 8.270 nan 0.000 0.499 39 Q N 0.976 120.704 119.800 -0.119 0.000 2.320 39 Q HA 0.592 4.943 4.340 0.019 0.000 0.272 39 Q C -0.719 175.245 176.000 -0.059 0.000 1.023 39 Q CA -0.677 55.086 55.803 -0.066 0.000 0.855 39 Q CB 2.370 31.083 28.738 -0.041 0.000 1.367 39 Q HN 0.896 nan 8.270 nan 0.000 0.406 40 A N 1.047 123.845 122.820 -0.037 0.000 2.339 40 A HA 0.433 4.764 4.320 0.019 0.000 0.272 40 A C 1.003 178.572 177.584 -0.025 0.000 1.182 40 A CA 0.959 52.977 52.037 -0.032 0.000 0.819 40 A CB -0.145 18.842 19.000 -0.022 0.000 1.115 40 A HN 0.914 nan 8.150 nan 0.000 0.512 41 A N -1.239 121.568 122.820 -0.022 0.000 1.930 41 A HA 0.356 4.687 4.320 0.019 0.000 0.215 41 A C 1.343 178.920 177.584 -0.013 0.000 1.176 41 A CA 2.042 54.069 52.037 -0.017 0.000 0.632 41 A CB -0.718 18.271 19.000 -0.017 0.000 0.819 41 A HN 1.636 nan 8.150 nan 0.000 0.445 42 T N -4.167 110.377 114.554 -0.016 0.000 2.804 42 T HA 0.633 4.994 4.350 0.019 0.000 0.290 42 T C -1.094 173.592 174.700 -0.023 0.000 1.099 42 T CA -0.629 61.457 62.100 -0.023 0.000 1.011 42 T CB 1.245 70.093 68.868 -0.034 0.000 1.291 42 T HN 0.626 nan 8.240 nan 0.000 0.523 43 L N 1.202 122.400 121.223 -0.041 0.000 2.455 43 L HA 0.638 4.989 4.340 0.019 0.000 0.264 43 L C -1.050 175.756 176.870 -0.107 0.000 0.968 43 L CA -0.545 54.270 54.840 -0.042 0.000 0.827 43 L CB 2.080 44.128 42.059 -0.019 0.000 1.317 43 L HN 0.774 nan 8.230 nan 0.000 0.407 44 N N 1.737 120.384 118.700 -0.088 0.000 2.366 44 N HA 0.267 5.019 4.740 0.019 0.000 0.277 44 N C 0.574 175.975 175.510 -0.182 0.000 1.275 44 N CA -0.427 52.531 53.050 -0.153 0.000 0.964 44 N CB 0.239 38.715 38.487 -0.017 0.000 1.167 44 N HN 0.642 nan 8.380 nan 0.000 0.568 45 H N -0.415 118.690 119.070 0.058 0.000 2.465 45 H HA 0.339 4.902 4.556 0.012 0.000 0.289 45 H C 0.191 175.598 175.328 0.131 0.000 1.022 45 H CA 0.433 56.537 56.048 0.094 0.000 1.340 45 H CB 0.963 30.808 29.762 0.139 0.000 1.437 45 H HN 0.318 nan 8.280 nan 0.000 0.539 46 I N 0.856 121.573 120.570 0.245 0.000 2.802 46 I HA 0.195 4.376 4.170 0.019 0.000 0.298 46 I C -1.466 174.806 176.117 0.259 0.000 1.176 46 I CA -0.586 60.869 61.300 0.257 0.000 1.025 46 I CB 2.872 41.023 38.000 0.251 0.000 1.243 46 I HN -0.120 nan 8.210 nan 0.000 0.424 47 D N 5.549 126.125 120.400 0.292 0.000 2.970 47 D HA 0.161 4.813 4.640 0.019 0.000 0.230 47 D C -1.326 175.012 176.300 0.063 0.000 1.276 47 D CA -0.397 53.721 54.000 0.196 0.000 0.910 47 D CB 2.454 43.341 40.800 0.145 0.000 1.590 47 D HN 0.467 nan 8.370 nan 0.000 0.551 48 E N 1.504 121.608 120.200 -0.161 0.000 2.104 48 E HA 0.157 4.518 4.350 0.019 0.000 0.278 48 E C 1.215 177.580 176.600 -0.393 0.000 1.127 48 E CA -0.192 55.847 56.400 -0.603 0.000 0.897 48 E CB 0.746 30.007 29.700 -0.733 0.000 1.043 48 E HN 0.286 nan 8.360 nan 0.000 0.410 49 V N 3.334 123.075 119.914 -0.288 0.000 3.650 49 V HA 0.305 4.436 4.120 0.019 0.000 0.271 49 V C 0.154 176.149 176.094 -0.164 0.000 1.281 49 V CA -0.482 61.700 62.300 -0.197 0.000 1.120 49 V CB -0.209 31.655 31.823 0.070 0.000 0.856 49 V HN 0.617 nan 8.190 nan 0.000 0.443 50 W N 0.989 122.061 121.300 -0.381 0.000 3.818 50 W HA 0.374 5.045 4.660 0.018 0.000 0.283 50 W C -3.367 173.002 176.519 -0.250 0.000 1.265 50 W CA -1.659 55.550 57.345 -0.227 0.000 1.226 50 W CB 1.599 31.035 29.460 -0.041 0.000 1.281 50 W HN -0.091 nan 8.180 nan 0.000 0.539 51 P HA -0.034 nan 4.420 nan 0.000 0.257 51 P C 0.408 177.496 177.300 -0.354 0.000 1.162 51 P CA 1.874 64.604 63.100 -0.617 0.000 0.762 51 P CB 0.461 31.706 31.700 -0.758 0.000 0.753 52 S N -0.264 115.301 115.700 -0.225 0.000 3.261 52 S HA -0.212 4.269 4.470 0.019 0.000 0.287 52 S C 0.049 174.683 174.600 0.056 0.000 1.281 52 S CA 0.750 58.948 58.200 -0.003 0.000 1.053 52 S CB -1.518 61.700 63.200 0.030 0.000 1.251 52 S HN 0.498 nan 8.310 nan 0.000 0.659 53 L N 1.335 122.465 121.223 -0.155 0.000 2.372 53 L HA 0.735 5.086 4.340 0.019 0.000 0.274 53 L C -1.181 175.580 176.870 -0.183 0.000 0.988 53 L CA -0.180 54.666 54.840 0.009 0.000 0.833 53 L CB 0.829 43.020 42.059 0.221 0.000 1.236 53 L HN 0.080 nan 8.230 nan 0.000 0.410 54 F N 5.091 125.083 119.950 0.070 0.000 2.482 54 F HA 0.543 5.079 4.527 0.015 0.000 0.331 54 F C -0.297 175.554 175.800 0.085 0.000 1.115 54 F CA -0.571 57.475 58.000 0.076 0.000 0.955 54 F CB 1.766 40.811 39.000 0.075 0.000 1.136 54 F HN 0.185 nan 8.300 nan 0.000 0.452 55 L N 2.939 124.309 121.223 0.243 0.000 2.287 55 L HA 0.799 5.150 4.340 0.019 0.000 0.287 55 L C 0.124 177.127 176.870 0.222 0.000 1.022 55 L CA -0.211 54.746 54.840 0.195 0.000 0.814 55 L CB 1.202 43.346 42.059 0.142 0.000 1.217 55 L HN 0.830 nan 8.230 nan 0.000 0.420 56 G N 1.783 110.720 108.800 0.229 0.000 2.725 56 G HA2 0.536 4.508 3.960 0.019 0.000 0.288 56 G HA3 0.536 4.508 3.960 0.019 0.000 0.288 56 G C -1.716 173.321 174.900 0.229 0.000 1.399 56 G CA -0.520 44.716 45.100 0.227 0.000 0.859 56 G HN 0.542 nan 8.290 nan 0.000 0.479 57 D N -1.121 119.407 120.400 0.212 0.000 2.549 57 D HA 0.551 5.203 4.640 0.019 0.000 0.270 57 D C 1.434 177.805 176.300 0.119 0.000 1.181 57 D CA 0.033 54.153 54.000 0.200 0.000 1.070 57 D CB 1.029 41.962 40.800 0.222 0.000 1.154 57 D HN 0.517 nan 8.370 nan 0.000 0.602 58 A N -1.010 121.876 122.820 0.109 0.000 1.972 58 A HA -0.157 4.174 4.320 0.019 0.000 0.219 58 A C 1.975 179.524 177.584 -0.059 0.000 1.169 58 A CA 1.244 53.274 52.037 -0.012 0.000 0.635 58 A CB -1.345 17.676 19.000 0.035 0.000 0.810 58 A HN 0.628 nan 8.150 nan 0.000 0.446 59 Y N 0.663 120.904 120.300 -0.098 0.000 2.070 59 Y HA -0.162 4.398 4.550 0.017 0.000 0.280 59 Y C 2.709 178.489 175.900 -0.200 0.000 1.148 59 Y CA 1.618 59.597 58.100 -0.200 0.000 1.125 59 Y CB -0.608 37.602 38.460 -0.416 0.000 0.975 59 Y HN 0.323 nan 8.280 nan 0.000 0.492 60 A N 0.594 123.467 122.820 0.087 0.000 1.927 60 A HA -0.309 4.022 4.320 0.019 0.000 0.220 60 A C 2.410 179.947 177.584 -0.079 0.000 1.185 60 A CA 2.566 54.636 52.037 0.055 0.000 0.639 60 A CB -1.671 17.413 19.000 0.140 0.000 0.820 60 A HN 0.676 nan 8.150 nan 0.000 0.451 61 A N -0.784 121.913 122.820 -0.204 0.000 1.902 61 A HA -0.126 4.205 4.320 0.019 0.000 0.217 61 A C 2.189 179.710 177.584 -0.105 0.000 1.181 61 A CA 1.439 53.318 52.037 -0.265 0.000 0.623 61 A CB -0.360 18.202 19.000 -0.730 0.000 0.818 61 A HN 0.534 nan 8.150 nan 0.000 0.443 62 R N -0.422 119.939 120.500 -0.231 0.000 2.310 62 R HA 0.025 4.376 4.340 0.019 0.000 0.202 62 R C -0.277 175.981 176.300 -0.069 0.000 0.933 62 R CA 0.223 56.229 56.100 -0.156 0.000 1.054 62 R CB 0.067 30.193 30.300 -0.290 0.000 0.985 62 R HN 0.310 nan 8.270 nan 0.000 0.489 63 D N 1.633 121.929 120.400 -0.174 0.000 2.631 63 D HA 0.045 4.697 4.640 0.019 0.000 0.227 63 D C 0.634 176.912 176.300 -0.036 0.000 1.146 63 D CA 0.075 53.966 54.000 -0.181 0.000 1.009 63 D CB 0.375 41.044 40.800 -0.220 0.000 1.057 63 D HN -0.030 nan 8.370 nan 0.000 0.509 64 K N -0.034 120.367 120.400 0.003 0.000 2.160 64 K HA -0.129 4.203 4.320 0.019 0.000 0.206 64 K C 1.741 178.334 176.600 -0.012 0.000 1.047 64 K CA 0.834 57.130 56.287 0.015 0.000 0.930 64 K CB 0.211 32.673 32.500 -0.064 0.000 0.720 64 K HN 0.146 nan 8.250 nan 0.000 0.450 65 S N 0.672 116.354 115.700 -0.030 0.000 2.371 65 S HA -0.072 4.409 4.470 0.019 0.000 0.224 65 S C 1.837 176.428 174.600 -0.014 0.000 1.029 65 S CA 0.901 59.088 58.200 -0.023 0.000 0.978 65 S CB 0.051 63.239 63.200 -0.021 0.000 0.833 65 S HN 0.262 nan 8.310 nan 0.000 0.466 66 K N 0.951 121.344 120.400 -0.010 0.000 2.057 66 K HA -0.005 4.326 4.320 0.019 0.000 0.206 66 K C 1.984 178.556 176.600 -0.046 0.000 1.050 66 K CA 0.880 57.162 56.287 -0.009 0.000 0.935 66 K CB -0.280 32.231 32.500 0.019 0.000 0.715 66 K HN 0.273 nan 8.250 nan 0.000 0.439 67 L N 0.794 121.992 121.223 -0.042 0.000 1.990 67 L HA -0.285 4.066 4.340 0.019 0.000 0.213 67 L C 2.982 179.809 176.870 -0.070 0.000 1.072 67 L CA 1.866 56.666 54.840 -0.066 0.000 0.755 67 L CB -1.062 40.997 42.059 0.000 0.000 0.889 67 L HN 0.262 nan 8.230 nan 0.000 0.432 68 I N -1.021 119.527 120.570 -0.037 0.000 2.163 68 I HA -0.327 3.854 4.170 0.019 0.000 0.243 68 I C 2.450 178.546 176.117 -0.035 0.000 1.085 68 I CA 2.241 63.522 61.300 -0.031 0.000 1.347 68 I CB -1.155 36.833 38.000 -0.021 0.000 1.044 68 I HN 0.343 nan 8.210 nan 0.000 0.408 69 Q N 0.089 119.869 119.800 -0.033 0.000 2.029 69 Q HA -0.231 4.120 4.340 0.019 0.000 0.209 69 Q C 2.217 178.195 176.000 -0.037 0.000 0.999 69 Q CA 2.350 58.139 55.803 -0.024 0.000 0.857 69 Q CB -0.365 28.365 28.738 -0.013 0.000 0.926 69 Q HN 0.852 nan 8.270 nan 0.000 0.415 70 L N -1.555 119.617 121.223 -0.086 0.000 2.275 70 L HA 0.021 4.372 4.340 0.019 0.000 0.215 70 L C 1.311 178.114 176.870 -0.112 0.000 1.119 70 L CA 0.641 55.394 54.840 -0.146 0.000 0.790 70 L CB -0.427 41.386 42.059 -0.411 0.000 0.919 70 L HN 0.568 nan 8.230 nan 0.000 0.443 71 G N 0.521 109.269 108.800 -0.086 0.000 2.142 71 G HA2 -0.206 3.766 3.960 0.019 0.000 0.225 71 G HA3 -0.206 3.766 3.960 0.019 0.000 0.225 71 G C 0.175 175.047 174.900 -0.046 0.000 1.015 71 G CA -0.549 44.525 45.100 -0.043 0.000 0.716 71 G HN 0.109 nan 8.290 nan 0.000 0.508 72 I N 1.596 122.112 120.570 -0.091 0.000 2.775 72 I HA 0.110 4.291 4.170 0.019 0.000 0.290 72 I C 1.782 177.878 176.117 -0.034 0.000 1.203 72 I CA 1.654 62.917 61.300 -0.061 0.000 1.433 72 I CB 0.408 38.354 38.000 -0.091 0.000 1.354 72 I HN 0.330 nan 8.210 nan 0.000 0.579 73 T N 2.352 116.906 114.554 0.000 0.000 2.971 73 T HA 0.201 4.562 4.350 0.019 0.000 0.252 73 T C 0.157 174.637 174.700 -0.367 0.000 1.022 73 T CA 0.064 62.095 62.100 -0.115 0.000 0.980 73 T CB 0.101 68.972 68.868 0.006 0.000 1.044 73 T HN 0.628 nan 8.240 nan 0.000 0.501 74 H N -0.200 118.885 119.070 0.025 0.000 3.042 74 H HA 0.660 5.227 4.556 0.018 0.000 0.345 74 H C -1.598 173.759 175.328 0.049 0.000 1.052 74 H CA -0.661 55.434 56.048 0.077 0.000 1.311 74 H CB 1.929 31.773 29.762 0.137 0.000 1.810 74 H HN -0.005 nan 8.280 nan 0.000 0.505 75 V N 3.784 123.761 119.914 0.105 0.000 2.495 75 V HA 0.349 4.480 4.120 0.019 0.000 0.298 75 V C -0.515 175.561 176.094 -0.029 0.000 1.031 75 V CA -0.790 61.532 62.300 0.036 0.000 0.871 75 V CB 1.994 33.737 31.823 -0.133 0.000 0.988 75 V HN 0.568 nan 8.190 nan 0.000 0.432 76 V N 4.578 124.468 119.914 -0.041 0.000 2.294 76 V HA 0.357 4.489 4.120 0.019 0.000 0.272 76 V C 0.189 176.044 176.094 -0.399 0.000 1.027 76 V CA -0.701 61.449 62.300 -0.250 0.000 0.823 76 V CB 1.212 32.925 31.823 -0.182 0.000 1.030 76 V HN 0.822 nan 8.190 nan 0.000 0.457 77 N N 3.970 122.353 118.700 -0.527 0.000 2.415 77 N HA 0.319 5.070 4.740 0.019 0.000 0.246 77 N C 0.679 175.859 175.510 -0.549 0.000 1.078 77 N CA 0.046 52.730 53.050 -0.609 0.000 0.942 77 N CB 1.863 40.259 38.487 -0.151 0.000 1.140 77 N HN 0.716 nan 8.380 nan 0.000 0.501 78 A N 2.759 125.247 122.820 -0.552 0.000 2.275 78 A HA 0.352 4.683 4.320 0.019 0.000 0.212 78 A C 0.948 178.348 177.584 -0.307 0.000 1.201 78 A CA 0.330 52.117 52.037 -0.417 0.000 0.843 78 A CB 0.122 18.927 19.000 -0.325 0.000 0.873 78 A HN 0.613 nan 8.150 nan 0.000 0.492 79 A N -0.081 122.581 122.820 -0.263 0.000 2.985 79 A HA 0.706 5.037 4.320 0.019 0.000 0.303 79 A C 0.680 178.216 177.584 -0.081 0.000 1.048 79 A CA 0.304 52.260 52.037 -0.136 0.000 1.016 79 A CB -0.777 18.194 19.000 -0.048 0.000 1.118 79 A HN 0.746 nan 8.150 nan 0.000 0.529 80 A N -0.069 122.682 122.820 -0.115 0.000 2.296 80 A HA 0.780 5.111 4.320 0.019 0.000 0.264 80 A C 0.831 178.400 177.584 -0.025 0.000 1.097 80 A CA 0.262 52.277 52.037 -0.036 0.000 0.811 80 A CB 0.127 19.100 19.000 -0.045 0.000 1.072 80 A HN 2.256 nan 8.150 nan 0.000 0.495 81 G N -0.075 108.723 108.800 -0.003 0.000 3.187 81 G HA2 -0.021 3.951 3.960 0.019 0.000 0.682 81 G HA3 -0.021 3.951 3.960 0.019 0.000 0.682 81 G C 0.340 175.196 174.900 -0.074 0.000 1.266 81 G CA 0.202 45.294 45.100 -0.013 0.000 0.902 81 G HN 0.937 nan 8.290 nan 0.000 0.589 82 K N 0.761 121.043 120.400 -0.198 0.000 2.107 82 K HA -0.143 4.188 4.320 0.019 0.000 0.211 82 K C 1.587 177.912 176.600 -0.458 0.000 1.049 82 K CA 2.227 58.265 56.287 -0.416 0.000 0.927 82 K CB -0.220 31.849 32.500 -0.718 0.000 0.714 82 K HN 0.537 nan 8.250 nan 0.000 0.452 83 F N 0.638 120.588 119.950 -0.000 0.000 2.732 83 F HA 0.161 4.699 4.527 0.018 0.000 0.303 83 F C 1.479 177.273 175.800 -0.010 0.000 1.110 83 F CA -0.331 57.666 58.000 -0.004 0.000 1.355 83 F CB 0.368 39.367 39.000 -0.000 0.000 1.081 83 F HN -0.017 nan 8.300 nan 0.000 0.565 84 Q N -0.376 119.474 119.800 0.083 0.000 3.106 84 Q HA 0.364 4.715 4.340 0.019 0.000 0.247 84 Q C -0.048 175.957 176.000 0.008 0.000 1.033 84 Q CA -0.904 54.926 55.803 0.045 0.000 0.888 84 Q CB 1.442 30.195 28.738 0.025 0.000 1.586 84 Q HN -0.209 nan 8.270 nan 0.000 0.482 85 V N 2.592 122.515 119.914 0.015 0.000 2.356 85 V HA -0.060 4.071 4.120 0.019 0.000 0.244 85 V C -0.177 175.912 176.094 -0.008 0.000 1.120 85 V CA 0.496 62.801 62.300 0.009 0.000 1.181 85 V CB -0.889 30.991 31.823 0.095 0.000 1.244 85 V HN 0.508 nan 8.190 nan 0.000 0.487 86 D N 3.436 123.790 120.400 -0.076 0.000 2.631 86 D HA 0.136 4.787 4.640 0.019 0.000 0.227 86 D C 1.493 177.694 176.300 -0.166 0.000 1.146 86 D CA 0.339 54.287 54.000 -0.086 0.000 1.009 86 D CB 0.638 41.371 40.800 -0.112 0.000 1.057 86 D HN 0.668 nan 8.370 nan 0.000 0.509 87 T N -1.390 113.062 114.554 -0.169 0.000 2.837 87 T HA 0.312 4.673 4.350 0.019 0.000 0.248 87 T C 1.342 175.884 174.700 -0.264 0.000 1.033 87 T CA 0.289 62.135 62.100 -0.424 0.000 1.150 87 T CB -0.700 67.826 68.868 -0.570 0.000 0.865 87 T HN 0.409 nan 8.240 nan 0.000 0.425 88 G N 0.948 109.605 108.800 -0.238 0.000 2.915 88 G HA2 0.090 4.061 3.960 0.019 0.000 0.337 88 G HA3 0.090 4.061 3.960 0.019 0.000 0.337 88 G C 0.907 175.393 174.900 -0.689 0.000 1.477 88 G CA -0.104 44.662 45.100 -0.557 0.000 0.916 88 G HN 1.105 nan 8.290 nan 0.000 0.550 89 A N -0.286 122.219 122.820 -0.525 0.000 2.019 89 A HA -0.011 4.320 4.320 0.019 0.000 0.219 89 A C 2.398 179.948 177.584 -0.056 0.000 1.164 89 A CA 2.311 54.237 52.037 -0.184 0.000 0.644 89 A CB -0.316 18.671 19.000 -0.021 0.000 0.805 89 A HN 0.666 nan 8.150 nan 0.000 0.449 90 K N -1.064 119.286 120.400 -0.083 0.000 2.057 90 K HA -0.075 4.256 4.320 0.019 0.000 0.206 90 K C 1.738 178.292 176.600 -0.076 0.000 1.050 90 K CA 1.262 57.514 56.287 -0.059 0.000 0.935 90 K CB -0.713 31.757 32.500 -0.050 0.000 0.715 90 K HN 0.569 nan 8.250 nan 0.000 0.439 91 F N 0.859 120.633 119.950 -0.293 0.000 2.146 91 F HA -0.185 4.352 4.527 0.016 0.000 0.298 91 F C 1.548 177.103 175.800 -0.410 0.000 1.096 91 F CA 1.313 59.068 58.000 -0.409 0.000 1.275 91 F CB -0.106 38.529 39.000 -0.609 0.000 1.008 91 F HN -0.038 nan 8.300 nan 0.000 0.480 92 Y N 0.377 120.703 120.300 0.042 0.000 2.490 92 Y HA 0.249 4.809 4.550 0.017 0.000 0.281 92 Y C 1.583 177.439 175.900 -0.074 0.000 1.174 92 Y CA -0.019 58.078 58.100 -0.005 0.000 1.295 92 Y CB -1.268 37.220 38.460 0.046 0.000 1.062 92 Y HN -0.066 nan 8.280 nan 0.000 0.522 93 R N 1.240 121.739 120.500 -0.001 0.000 2.587 93 R HA 0.261 4.613 4.340 0.019 0.000 0.268 93 R C 1.586 177.858 176.300 -0.047 0.000 0.978 93 R CA 0.769 56.851 56.100 -0.030 0.000 1.097 93 R CB -1.399 28.859 30.300 -0.070 0.000 0.917 93 R HN 0.892 nan 8.270 nan 0.000 0.414 94 G N 0.504 109.286 108.800 -0.029 0.000 2.396 94 G HA2 -0.296 3.675 3.960 0.019 0.000 0.242 94 G HA3 -0.296 3.675 3.960 0.019 0.000 0.242 94 G C 0.540 175.428 174.900 -0.020 0.000 1.069 94 G CA 0.671 45.751 45.100 -0.034 0.000 0.633 94 G HN 0.871 nan 8.290 nan 0.000 0.517 95 M N 1.771 121.371 119.600 -0.001 0.000 2.200 95 M HA 0.482 4.973 4.480 0.019 0.000 0.355 95 M C 0.321 176.625 176.300 0.006 0.000 1.283 95 M CA 0.242 55.549 55.300 0.012 0.000 1.124 95 M CB 1.462 34.095 32.600 0.056 0.000 1.625 95 M HN 0.032 nan 8.290 nan 0.000 0.463 96 S N 5.877 121.568 115.700 -0.014 0.000 2.592 96 S HA 0.670 5.151 4.470 0.019 0.000 0.305 96 S C -0.725 173.840 174.600 -0.058 0.000 1.118 96 S CA -0.727 57.456 58.200 -0.029 0.000 1.075 96 S CB -0.503 62.681 63.200 -0.027 0.000 1.107 96 S HN 0.598 nan 8.310 nan 0.000 0.503 97 L N 0.082 121.259 121.223 -0.076 0.000 2.845 97 L HA 0.602 4.953 4.340 0.019 0.000 0.256 97 L C -1.474 175.319 176.870 -0.128 0.000 0.968 97 L CA -0.934 53.814 54.840 -0.153 0.000 0.944 97 L CB 1.237 43.226 42.059 -0.117 0.000 1.494 97 L HN 0.082 nan 8.230 nan 0.000 0.419 98 E N 1.326 121.383 120.200 -0.238 0.000 2.248 98 E HA 0.380 4.742 4.350 0.019 0.000 0.272 98 E C -1.889 174.809 176.600 0.163 0.000 1.008 98 E CA -0.412 55.984 56.400 -0.007 0.000 0.856 98 E CB 2.606 32.333 29.700 0.045 0.000 1.120 98 E HN 0.580 nan 8.360 nan 0.000 0.397 99 Y N 1.970 122.324 120.300 0.091 0.000 2.393 99 Y HA 0.345 4.905 4.550 0.018 0.000 0.341 99 Y C -1.603 174.387 175.900 0.149 0.000 0.988 99 Y CA -0.969 57.179 58.100 0.079 0.000 1.078 99 Y CB 1.063 39.569 38.460 0.076 0.000 1.203 99 Y HN 0.383 nan 8.280 nan 0.000 0.453 100 Y N 4.408 124.276 120.300 -0.720 0.000 2.354 100 Y HA 0.670 5.231 4.550 0.018 0.000 0.330 100 Y C -0.776 174.607 175.900 -0.860 0.000 1.011 100 Y CA -1.741 55.931 58.100 -0.715 0.000 1.099 100 Y CB 1.710 39.666 38.460 -0.839 0.000 1.179 100 Y HN 0.793 nan 8.280 nan 0.000 0.442 101 G N 6.002 114.475 108.800 -0.545 0.000 2.470 101 G HA2 0.631 4.602 3.960 0.019 0.000 0.320 101 G HA3 0.631 4.602 3.960 0.019 0.000 0.320 101 G C -1.622 172.986 174.900 -0.487 0.000 1.245 101 G CA -0.653 44.137 45.100 -0.517 0.000 0.935 101 G HN 0.523 nan 8.290 nan 0.000 0.476 102 I N 1.253 121.483 120.570 -0.567 0.000 2.410 102 I HA 0.211 4.392 4.170 0.019 0.000 0.286 102 I C 0.052 175.938 176.117 -0.385 0.000 1.009 102 I CA -0.389 60.539 61.300 -0.620 0.000 1.111 102 I CB 2.252 39.645 38.000 -1.011 0.000 1.262 102 I HN 0.509 nan 8.210 nan 0.000 0.443 103 E N 6.220 126.298 120.200 -0.203 0.000 2.110 103 E HA 0.397 4.758 4.350 0.019 0.000 0.300 103 E C -0.072 176.426 176.600 -0.170 0.000 1.278 103 E CA -0.385 55.944 56.400 -0.119 0.000 1.365 103 E CB 0.438 30.138 29.700 0.000 0.000 1.283 103 E HN 0.630 nan 8.360 nan 0.000 0.490 104 A N 2.115 124.708 122.820 -0.379 0.000 2.316 104 A HA 0.245 4.576 4.320 0.019 0.000 0.284 104 A C -0.238 176.893 177.584 -0.755 0.000 1.115 104 A CA -0.730 50.771 52.037 -0.894 0.000 0.812 104 A CB 0.644 19.317 19.000 -0.546 0.000 1.064 104 A HN 0.222 nan 8.150 nan 0.000 0.489 105 D N 0.614 120.337 120.400 -1.128 0.000 2.210 105 D HA 0.280 4.931 4.640 0.019 0.000 0.249 105 D C -0.629 175.550 176.300 -0.202 0.000 1.062 105 D CA -0.028 53.690 54.000 -0.470 0.000 0.891 105 D CB 1.279 41.916 40.800 -0.272 0.000 1.186 105 D HN 0.429 nan 8.370 nan 0.000 0.432 106 D N 1.134 121.471 120.400 -0.106 0.000 2.845 106 D HA 0.032 4.683 4.640 0.019 0.000 0.235 106 D C -0.620 175.534 176.300 -0.242 0.000 1.158 106 D CA -0.296 53.635 54.000 -0.116 0.000 0.990 106 D CB -0.644 40.112 40.800 -0.074 0.000 1.094 106 D HN 0.331 nan 8.370 nan 0.000 0.486 107 N N -0.585 117.973 118.700 -0.238 0.000 2.272 107 N HA 0.401 5.152 4.740 0.019 0.000 0.305 107 N C -2.385 172.906 175.510 -0.365 0.000 1.103 107 N CA -1.615 51.300 53.050 -0.224 0.000 0.791 107 N CB 2.289 40.775 38.487 -0.002 0.000 1.356 107 N HN -0.271 nan 8.380 nan 0.000 0.486 108 P HA 0.087 nan 4.420 nan 0.000 0.230 108 P C -0.272 176.799 177.300 -0.381 0.000 1.158 108 P CA 0.985 63.722 63.100 -0.605 0.000 0.769 108 P CB -0.077 31.146 31.700 -0.794 0.000 0.807 109 F N -2.967 117.038 119.950 0.091 0.000 2.641 109 F HA 0.287 4.826 4.527 0.019 0.000 0.302 109 F C 0.690 176.602 175.800 0.187 0.000 1.098 109 F CA -0.806 57.262 58.000 0.113 0.000 1.318 109 F CB -0.322 38.722 39.000 0.073 0.000 1.035 109 F HN -0.204 nan 8.300 nan 0.000 0.551 110 F N 2.057 122.162 119.950 0.260 0.000 2.411 110 F HA 0.283 4.822 4.527 0.019 0.000 0.350 110 F C 0.342 176.300 175.800 0.263 0.000 1.114 110 F CA -1.249 56.919 58.000 0.281 0.000 1.135 110 F CB 0.524 39.723 39.000 0.331 0.000 1.120 110 F HN -0.182 nan 8.300 nan 0.000 0.495 111 D N 6.196 126.251 120.400 -0.575 0.000 2.508 111 D HA 0.033 4.684 4.640 0.019 0.000 0.224 111 D C 0.882 176.887 176.300 -0.492 0.000 1.171 111 D CA 0.099 53.844 54.000 -0.424 0.000 1.006 111 D CB 0.219 40.803 40.800 -0.360 0.000 1.073 111 D HN 0.628 nan 8.370 nan 0.000 0.513 112 L N 2.978 124.077 121.223 -0.207 0.000 2.156 112 L HA -0.070 4.281 4.340 0.019 0.000 0.208 112 L C 2.188 178.825 176.870 -0.389 0.000 1.095 112 L CA 1.696 56.498 54.840 -0.063 0.000 0.770 112 L CB -0.792 41.100 42.059 -0.278 0.000 0.914 112 L HN 0.429 nan 8.230 nan 0.000 0.439 113 S N -0.858 114.270 115.700 -0.952 0.000 2.407 113 S HA -0.246 4.235 4.470 0.019 0.000 0.235 113 S C 2.089 176.157 174.600 -0.887 0.000 1.036 113 S CA 1.677 58.770 58.200 -1.845 0.000 1.013 113 S CB -1.732 60.835 63.200 -1.055 0.000 0.820 113 S HN 0.487 nan 8.310 nan 0.000 0.476 114 V N -0.569 119.042 119.914 -0.505 0.000 2.759 114 V HA -0.018 4.113 4.120 0.019 0.000 0.256 114 V C 1.766 177.655 176.094 -0.342 0.000 1.080 114 V CA 1.329 63.397 62.300 -0.387 0.000 1.101 114 V CB -1.077 30.481 31.823 -0.441 0.000 0.698 114 V HN 0.626 nan 8.190 nan 0.000 0.477 115 Y N -1.480 118.764 120.300 -0.093 0.000 2.510 115 Y HA 0.201 4.762 4.550 0.020 0.000 0.273 115 Y C 2.141 178.175 175.900 0.223 0.000 1.119 115 Y CA 0.682 58.821 58.100 0.064 0.000 1.286 115 Y CB -0.156 38.326 38.460 0.037 0.000 1.061 115 Y HN 0.235 nan 8.280 nan 0.000 0.542 116 F N -0.020 120.000 119.950 0.116 0.000 2.063 116 F HA -0.328 4.211 4.527 0.019 0.000 0.298 116 F C 2.246 178.116 175.800 0.118 0.000 1.105 116 F CA 1.268 59.319 58.000 0.085 0.000 1.215 116 F CB -1.364 37.652 39.000 0.026 0.000 0.972 116 F HN 0.146 nan 8.300 nan 0.000 0.483 117 L N 0.780 122.177 121.223 0.291 0.000 2.023 117 L HA 0.026 4.377 4.340 0.019 0.000 0.205 117 L C -0.676 176.342 176.870 0.246 0.000 1.073 117 L CA 1.848 56.819 54.840 0.219 0.000 0.745 117 L CB -2.276 39.858 42.059 0.125 0.000 0.900 117 L HN -0.112 nan 8.230 nan 0.000 0.435 118 P HA -0.151 nan 4.420 nan 0.000 0.216 118 P C 1.960 179.470 177.300 0.350 0.000 1.150 118 P CA 1.648 64.900 63.100 0.254 0.000 0.843 118 P CB -0.025 31.840 31.700 0.275 0.000 0.787 119 V N -0.686 119.460 119.914 0.386 0.000 2.649 119 V HA -0.055 4.076 4.120 0.019 0.000 0.248 119 V C 2.375 178.661 176.094 0.321 0.000 1.054 119 V CA 1.645 64.175 62.300 0.382 0.000 1.073 119 V CB -1.522 30.450 31.823 0.250 0.000 0.699 119 V HN 0.070 nan 8.190 nan 0.000 0.463 120 A N 0.159 123.197 122.820 0.363 0.000 1.933 120 A HA -0.197 4.134 4.320 0.019 0.000 0.218 120 A C 2.381 180.191 177.584 0.377 0.000 1.175 120 A CA 1.651 53.999 52.037 0.519 0.000 0.628 120 A CB -0.419 18.969 19.000 0.647 0.000 0.814 120 A HN 0.460 nan 8.150 nan 0.000 0.444 121 R N -2.158 118.527 120.500 0.307 0.000 2.070 121 R HA -0.157 4.194 4.340 0.019 0.000 0.232 121 R C 2.136 178.431 176.300 -0.008 0.000 1.138 121 R CA 1.810 57.947 56.100 0.063 0.000 0.936 121 R CB -0.644 29.744 30.300 0.147 0.000 0.839 121 R HN 0.642 nan 8.270 nan 0.000 0.429 122 Y N 1.376 121.660 120.300 -0.027 0.000 2.096 122 Y HA -0.308 4.253 4.550 0.018 0.000 0.278 122 Y C 2.028 177.823 175.900 -0.175 0.000 1.192 122 Y CA 1.947 59.991 58.100 -0.092 0.000 1.143 122 Y CB -0.162 38.282 38.460 -0.028 0.000 0.963 122 Y HN 0.048 nan 8.280 nan 0.000 0.505 123 I N -0.614 119.939 120.570 -0.028 0.000 2.286 123 I HA -0.269 3.912 4.170 0.019 0.000 0.245 123 I C 2.708 178.612 176.117 -0.355 0.000 1.104 123 I CA 1.165 62.287 61.300 -0.295 0.000 1.397 123 I CB -0.492 37.173 38.000 -0.559 0.000 1.072 123 I HN 0.126 nan 8.210 nan 0.000 0.417 124 R N 1.391 121.744 120.500 -0.245 0.000 2.091 124 R HA -0.194 4.157 4.340 0.019 0.000 0.238 124 R C 2.254 178.428 176.300 -0.210 0.000 1.136 124 R CA 1.898 57.879 56.100 -0.199 0.000 0.959 124 R CB -0.241 29.709 30.300 -0.583 0.000 0.856 124 R HN 0.385 nan 8.270 nan 0.000 0.437 125 A N 0.532 123.198 122.820 -0.257 0.000 1.872 125 A HA 0.006 4.337 4.320 0.019 0.000 0.214 125 A C 2.375 179.776 177.584 -0.305 0.000 1.187 125 A CA 1.422 53.311 52.037 -0.247 0.000 0.614 125 A CB -0.739 18.110 19.000 -0.252 0.000 0.826 125 A HN 0.460 nan 8.150 nan 0.000 0.442 126 A N -0.068 122.454 122.820 -0.495 0.000 1.927 126 A HA -0.184 4.147 4.320 0.019 0.000 0.220 126 A C 2.117 179.507 177.584 -0.323 0.000 1.185 126 A CA 1.877 53.514 52.037 -0.667 0.000 0.639 126 A CB -0.675 17.781 19.000 -0.907 0.000 0.820 126 A HN 0.498 nan 8.150 nan 0.000 0.451 127 L N -0.191 120.901 121.223 -0.217 0.000 2.341 127 L HA -0.059 4.293 4.340 0.019 0.000 0.214 127 L C 2.770 179.614 176.870 -0.043 0.000 1.115 127 L CA 1.043 55.834 54.840 -0.082 0.000 0.820 127 L CB -0.373 41.677 42.059 -0.016 0.000 0.944 127 L HN 0.599 nan 8.230 nan 0.000 0.452 128 S N -0.138 115.521 115.700 -0.068 0.000 2.465 128 S HA -0.069 4.412 4.470 0.019 0.000 0.241 128 S C 0.944 175.527 174.600 -0.028 0.000 1.000 128 S CA 0.104 58.280 58.200 -0.040 0.000 0.964 128 S CB -0.529 62.636 63.200 -0.059 0.000 0.763 128 S HN 0.095 nan 8.310 nan 0.000 0.512 129 V N 3.964 123.859 119.914 -0.032 0.000 2.614 129 V HA 0.179 4.310 4.120 0.019 0.000 0.291 129 V C -0.834 175.262 176.094 0.003 0.000 1.049 129 V CA -1.484 60.810 62.300 -0.008 0.000 1.038 129 V CB 0.897 32.726 31.823 0.009 0.000 0.980 129 V HN 0.266 nan 8.190 nan 0.000 0.481 130 P HA -0.233 nan 4.420 nan 0.000 0.217 130 P C 1.275 178.584 177.300 0.014 0.000 1.158 130 P CA 2.260 65.364 63.100 0.007 0.000 0.887 130 P CB 0.216 31.919 31.700 0.006 0.000 0.792 131 Q N 0.127 119.940 119.800 0.021 0.000 2.403 131 Q HA 0.241 4.592 4.340 0.019 0.000 0.203 131 Q C 1.472 177.504 176.000 0.052 0.000 0.932 131 Q CA 0.622 56.444 55.803 0.031 0.000 0.945 131 Q CB -1.405 27.349 28.738 0.027 0.000 1.045 131 Q HN 0.373 nan 8.270 nan 0.000 0.511 132 G N 0.998 109.828 108.800 0.050 0.000 2.101 132 G HA2 0.224 4.195 3.960 0.019 0.000 0.262 132 G HA3 0.224 4.195 3.960 0.019 0.000 0.262 132 G C -0.102 174.846 174.900 0.081 0.000 1.041 132 G CA -0.006 45.131 45.100 0.062 0.000 1.002 132 G HN 0.464 nan 8.290 nan 0.000 0.403 133 R N 2.094 122.679 120.500 0.141 0.000 2.518 133 R HA 0.409 4.760 4.340 0.019 0.000 0.296 133 R C -1.038 175.390 176.300 0.213 0.000 1.080 133 R CA -0.515 55.693 56.100 0.179 0.000 0.922 133 R CB 1.932 32.332 30.300 0.167 0.000 1.184 133 R HN 0.371 nan 8.270 nan 0.000 0.445 134 V N 5.079 125.124 119.914 0.217 0.000 2.483 134 V HA 0.474 4.605 4.120 0.019 0.000 0.295 134 V C -0.630 175.614 176.094 0.250 0.000 1.035 134 V CA -0.889 61.529 62.300 0.197 0.000 0.896 134 V CB 1.712 33.581 31.823 0.075 0.000 0.986 134 V HN 0.541 nan 8.190 nan 0.000 0.447 135 L N 6.201 127.536 121.223 0.187 0.000 2.329 135 L HA 0.769 5.120 4.340 0.019 0.000 0.279 135 L C -0.632 176.341 176.870 0.173 0.000 1.014 135 L CA 0.013 54.975 54.840 0.203 0.000 0.814 135 L CB 1.883 44.019 42.059 0.130 0.000 1.257 135 L HN 0.432 nan 8.230 nan 0.000 0.424 136 V N 5.058 125.072 119.914 0.167 0.000 2.409 136 V HA 0.591 4.722 4.120 0.019 0.000 0.291 136 V C -0.672 175.505 176.094 0.139 0.000 1.020 136 V CA -0.456 61.895 62.300 0.085 0.000 0.848 136 V CB 1.033 32.872 31.823 0.027 0.000 0.990 136 V HN 1.058 nan 8.190 nan 0.000 0.430 137 H N 2.377 121.458 119.070 0.019 0.000 2.946 137 H HA 0.871 5.439 4.556 0.020 0.000 0.365 137 H C -0.063 175.270 175.328 0.008 0.000 1.197 137 H CA -0.242 55.830 56.048 0.040 0.000 1.131 137 H CB 1.637 31.440 29.762 0.068 0.000 1.849 137 H HN 0.742 nan 8.280 nan 0.000 0.555 138 C N -0.038 119.316 119.300 0.090 0.000 4.171 138 C HA 0.926 5.397 4.460 0.019 0.000 0.169 138 C C 1.955 177.062 174.990 0.196 0.000 3.202 138 C CA 0.356 59.391 59.018 0.027 0.000 1.826 138 C CB 0.693 28.433 27.740 -0.000 0.000 3.952 138 C HN 0.973 nan 8.230 nan 0.000 0.458 139 A N -0.555 122.334 122.820 0.115 0.000 1.924 139 A HA 0.305 4.636 4.320 0.019 0.000 0.211 139 A C 1.931 179.590 177.584 0.125 0.000 1.198 139 A CA 1.359 53.466 52.037 0.117 0.000 0.657 139 A CB -0.374 18.668 19.000 0.070 0.000 0.852 139 A HN 0.685 nan 8.150 nan 0.000 0.454 140 M N -1.653 118.013 119.600 0.110 0.000 2.331 140 M HA 0.213 4.704 4.480 0.019 0.000 0.266 140 M C 1.282 177.655 176.300 0.121 0.000 1.055 140 M CA 0.709 56.075 55.300 0.109 0.000 1.048 140 M CB -0.049 32.597 32.600 0.078 0.000 1.460 140 M HN 0.764 nan 8.290 nan 0.000 0.519 141 G N 1.277 110.156 108.800 0.131 0.000 2.160 141 G HA2 -0.210 3.761 3.960 0.019 0.000 0.251 141 G HA3 -0.210 3.761 3.960 0.019 0.000 0.251 141 G C 0.598 175.564 174.900 0.109 0.000 1.008 141 G CA 0.662 45.843 45.100 0.133 0.000 0.724 141 G HN 0.609 nan 8.290 nan 0.000 0.514 142 V N -3.919 116.053 119.914 0.097 0.000 3.485 142 V HA 0.611 4.742 4.120 0.019 0.000 0.280 142 V C 1.525 177.680 176.094 0.100 0.000 1.495 142 V CA 1.728 64.082 62.300 0.090 0.000 1.018 142 V CB 0.474 32.343 31.823 0.077 0.000 0.818 142 V HN 1.087 nan 8.190 nan 0.000 0.436 143 S N 0.510 116.280 115.700 0.117 0.000 3.393 143 S HA 0.212 4.693 4.470 0.019 0.000 0.209 143 S C 1.998 176.758 174.600 0.267 0.000 0.897 143 S CA 0.616 58.922 58.200 0.177 0.000 0.825 143 S CB -0.015 63.264 63.200 0.131 0.000 0.898 143 S HN 0.335 nan 8.310 nan 0.000 0.615 144 R N 1.136 121.796 120.500 0.266 0.000 2.096 144 R HA -0.075 4.276 4.340 0.019 0.000 0.240 144 R C 2.667 178.989 176.300 0.036 0.000 1.139 144 R CA 2.142 58.372 56.100 0.216 0.000 0.952 144 R CB -0.440 29.932 30.300 0.120 0.000 0.854 144 R HN 0.712 nan 8.270 nan 0.000 0.436 145 S N -0.485 115.233 115.700 0.030 0.000 2.458 145 S HA 0.102 4.583 4.470 0.019 0.000 0.223 145 S C 2.119 176.730 174.600 0.018 0.000 1.019 145 S CA 0.436 58.631 58.200 -0.009 0.000 0.937 145 S CB 0.226 63.426 63.200 0.000 0.000 0.788 145 S HN 0.342 nan 8.310 nan 0.000 0.511 146 A N 2.341 125.193 122.820 0.054 0.000 1.892 146 A HA -0.095 4.236 4.320 0.019 0.000 0.218 146 A C 2.398 179.991 177.584 0.015 0.000 1.188 146 A CA 2.351 54.420 52.037 0.055 0.000 0.631 146 A CB -1.828 17.221 19.000 0.081 0.000 0.822 146 A HN 0.543 nan 8.150 nan 0.000 0.447 147 T N 0.505 115.066 114.554 0.013 0.000 2.684 147 T HA -0.115 4.246 4.350 0.019 0.000 0.267 147 T C 1.804 176.387 174.700 -0.196 0.000 1.036 147 T CA 1.491 63.550 62.100 -0.069 0.000 1.148 147 T CB -0.422 68.424 68.868 -0.036 0.000 0.863 147 T HN 0.362 nan 8.240 nan 0.000 0.436 148 L N 0.588 121.745 121.223 -0.110 0.000 2.131 148 L HA -0.083 4.268 4.340 0.019 0.000 0.210 148 L C 2.581 179.422 176.870 -0.048 0.000 1.092 148 L CA 0.882 55.673 54.840 -0.082 0.000 0.759 148 L CB -0.500 41.542 42.059 -0.027 0.000 0.903 148 L HN 0.175 nan 8.230 nan 0.000 0.435 149 V N -0.243 119.656 119.914 -0.024 0.000 2.488 149 V HA -0.198 3.933 4.120 0.019 0.000 0.246 149 V C 2.302 178.410 176.094 0.023 0.000 1.046 149 V CA 1.032 63.354 62.300 0.037 0.000 1.053 149 V CB -0.007 31.841 31.823 0.042 0.000 0.679 149 V HN 0.291 nan 8.190 nan 0.000 0.458 150 L N 0.254 121.441 121.223 -0.060 0.000 1.955 150 L HA -0.192 4.160 4.340 0.019 0.000 0.213 150 L C 2.822 179.584 176.870 -0.181 0.000 1.072 150 L CA 1.912 56.686 54.840 -0.110 0.000 0.755 150 L CB -1.070 40.920 42.059 -0.115 0.000 0.888 150 L HN 0.349 nan 8.230 nan 0.000 0.432 151 A N 0.069 122.704 122.820 -0.308 0.000 1.958 151 A HA -0.322 4.009 4.320 0.019 0.000 0.221 151 A C 2.192 179.676 177.584 -0.167 0.000 1.178 151 A CA 2.199 54.015 52.037 -0.367 0.000 0.642 151 A CB -1.084 17.470 19.000 -0.744 0.000 0.816 151 A HN 0.508 nan 8.150 nan 0.000 0.453 152 F N 0.449 120.305 119.950 -0.157 0.000 2.126 152 F HA -0.170 4.368 4.527 0.019 0.000 0.299 152 F C 1.799 177.547 175.800 -0.086 0.000 1.096 152 F CA 1.940 59.919 58.000 -0.036 0.000 1.255 152 F CB -0.336 38.632 39.000 -0.053 0.000 0.997 152 F HN 0.160 nan 8.300 nan 0.000 0.479 153 L N -0.495 120.378 121.223 -0.583 0.000 2.131 153 L HA -0.172 4.179 4.340 0.019 0.000 0.206 153 L C 2.529 179.095 176.870 -0.506 0.000 1.087 153 L CA 1.184 55.567 54.840 -0.762 0.000 0.767 153 L CB -0.589 41.162 42.059 -0.513 0.000 0.917 153 L HN 0.234 nan 8.230 nan 0.000 0.441 154 M N -0.157 119.235 119.600 -0.346 0.000 2.065 154 M HA -0.260 4.231 4.480 0.019 0.000 0.259 154 M C 2.289 178.406 176.300 -0.304 0.000 1.071 154 M CA 2.033 57.176 55.300 -0.263 0.000 1.109 154 M CB -0.508 31.970 32.600 -0.203 0.000 1.313 154 M HN 0.143 nan 8.290 nan 0.000 0.408 155 I N -1.698 118.652 120.570 -0.367 0.000 2.226 155 I HA -0.262 3.919 4.170 0.019 0.000 0.245 155 I C 1.467 177.164 176.117 -0.699 0.000 1.100 155 I CA 1.608 62.596 61.300 -0.520 0.000 1.374 155 I CB -0.225 37.413 38.000 -0.602 0.000 1.057 155 I HN 0.287 nan 8.210 nan 0.000 0.413 156 Y N -1.126 118.907 120.300 -0.446 0.000 2.500 156 Y HA 0.178 4.740 4.550 0.018 0.000 0.246 156 Y C 1.353 176.992 175.900 -0.436 0.000 1.146 156 Y CA -0.190 57.660 58.100 -0.418 0.000 1.230 156 Y CB 0.627 38.801 38.460 -0.476 0.000 1.214 156 Y HN -0.064 nan 8.280 nan 0.000 0.526 157 E N 0.137 120.095 120.200 -0.403 0.000 2.693 157 E HA 0.103 4.464 4.350 0.019 0.000 0.214 157 E C -0.198 176.286 176.600 -0.193 0.000 0.990 157 E CA -0.198 56.008 56.400 -0.323 0.000 1.047 157 E CB -0.338 29.003 29.700 -0.598 0.000 1.039 157 E HN 0.213 nan 8.360 nan 0.000 0.475 158 N N 1.279 119.873 118.700 -0.176 0.000 2.710 158 N HA -0.198 4.553 4.740 0.019 0.000 0.249 158 N C -0.493 174.952 175.510 -0.108 0.000 1.059 158 N CA 0.700 53.678 53.050 -0.121 0.000 0.720 158 N CB -0.590 37.856 38.487 -0.068 0.000 0.983 158 N HN 0.276 nan 8.380 nan 0.000 0.544 159 M N -0.504 119.007 119.600 -0.148 0.000 2.654 159 M HA 0.335 4.826 4.480 0.019 0.000 0.310 159 M C 1.049 177.285 176.300 -0.106 0.000 1.211 159 M CA -0.680 54.553 55.300 -0.112 0.000 0.947 159 M CB 1.559 34.085 32.600 -0.122 0.000 1.647 159 M HN 0.086 nan 8.290 nan 0.000 0.481 160 T N -1.472 113.038 114.554 -0.073 0.000 2.897 160 T HA 0.345 4.706 4.350 0.019 0.000 0.278 160 T C 0.788 175.453 174.700 -0.058 0.000 0.981 160 T CA -0.876 61.188 62.100 -0.061 0.000 0.973 160 T CB 1.174 70.019 68.868 -0.038 0.000 1.092 160 T HN 0.615 nan 8.240 nan 0.000 0.543 161 L N 1.387 122.583 121.223 -0.046 0.000 2.013 161 L HA -0.063 4.288 4.340 0.019 0.000 0.212 161 L C 2.612 179.470 176.870 -0.020 0.000 1.073 161 L CA 1.755 56.574 54.840 -0.035 0.000 0.753 161 L CB -0.948 41.102 42.059 -0.015 0.000 0.890 161 L HN 0.713 nan 8.230 nan 0.000 0.432 162 V N -0.652 119.255 119.914 -0.012 0.000 2.427 162 V HA -0.253 3.878 4.120 0.019 0.000 0.248 162 V C 2.443 178.534 176.094 -0.005 0.000 1.051 162 V CA 1.908 64.206 62.300 -0.003 0.000 1.048 162 V CB -0.593 31.230 31.823 -0.001 0.000 0.666 162 V HN 0.507 nan 8.190 nan 0.000 0.456 163 E N 0.234 120.426 120.200 -0.013 0.000 2.072 163 E HA -0.113 4.249 4.350 0.019 0.000 0.190 163 E C 2.386 178.980 176.600 -0.011 0.000 0.982 163 E CA 1.107 57.501 56.400 -0.010 0.000 0.803 163 E CB -0.311 29.378 29.700 -0.019 0.000 0.755 163 E HN 0.577 nan 8.360 nan 0.000 0.453 164 A N 1.775 124.574 122.820 -0.036 0.000 1.873 164 A HA -0.220 4.111 4.320 0.019 0.000 0.218 164 A C 2.206 179.788 177.584 -0.004 0.000 1.193 164 A CA 1.315 53.324 52.037 -0.047 0.000 0.629 164 A CB -0.747 18.205 19.000 -0.081 0.000 0.826 164 A HN 0.142 nan 8.150 nan 0.000 0.447 165 I N -0.686 119.884 120.570 0.001 0.000 2.163 165 I HA -0.333 3.849 4.170 0.019 0.000 0.243 165 I C 2.792 178.927 176.117 0.030 0.000 1.085 165 I CA 1.907 63.218 61.300 0.019 0.000 1.347 165 I CB -0.768 37.243 38.000 0.018 0.000 1.044 165 I HN 0.486 nan 8.210 nan 0.000 0.408 166 Q N 0.038 119.852 119.800 0.023 0.000 2.170 166 Q HA -0.153 4.198 4.340 0.019 0.000 0.203 166 Q C 2.155 178.179 176.000 0.041 0.000 0.976 166 Q CA 1.904 57.719 55.803 0.019 0.000 0.858 166 Q CB -0.254 28.490 28.738 0.011 0.000 0.907 166 Q HN 0.497 nan 8.270 nan 0.000 0.433 167 T N 0.497 115.100 114.554 0.081 0.000 2.595 167 T HA -0.155 4.206 4.350 0.019 0.000 0.264 167 T C 2.012 176.868 174.700 0.260 0.000 1.058 167 T CA 1.645 63.850 62.100 0.176 0.000 1.166 167 T CB -0.376 68.596 68.868 0.173 0.000 0.863 167 T HN 0.062 nan 8.240 nan 0.000 0.415 168 V N 2.534 122.567 119.914 0.199 0.000 2.343 168 V HA -0.191 3.940 4.120 0.019 0.000 0.247 168 V C 2.580 178.783 176.094 0.182 0.000 1.051 168 V CA 2.087 64.523 62.300 0.226 0.000 1.036 168 V CB -0.892 31.008 31.823 0.128 0.000 0.654 168 V HN 0.656 nan 8.190 nan 0.000 0.451 169 Q N 0.503 120.353 119.800 0.084 0.000 2.515 169 Q HA 0.059 4.410 4.340 0.019 0.000 0.212 169 Q C 1.692 177.665 176.000 -0.045 0.000 0.970 169 Q CA 1.073 56.893 55.803 0.029 0.000 0.941 169 Q CB -0.108 28.641 28.738 0.019 0.000 0.998 169 Q HN 0.575 nan 8.270 nan 0.000 0.518 170 A N 0.170 122.908 122.820 -0.137 0.000 2.147 170 A HA 0.030 4.361 4.320 0.019 0.000 0.211 170 A C 0.495 177.765 177.584 -0.523 0.000 1.160 170 A CA 0.607 52.420 52.037 -0.373 0.000 0.781 170 A CB -0.157 18.525 19.000 -0.531 0.000 0.842 170 A HN 0.607 nan 8.150 nan 0.000 0.475 171 H N -1.978 117.107 119.070 0.026 0.000 3.170 171 H HA 0.418 4.984 4.556 0.016 0.000 0.264 171 H C 0.289 175.635 175.328 0.030 0.000 1.113 171 H CA 0.222 56.284 56.048 0.023 0.000 1.194 171 H CB 0.584 30.357 29.762 0.018 0.000 1.553 171 H HN 0.354 nan 8.280 nan 0.000 0.538 172 R N 1.276 121.848 120.500 0.119 0.000 2.868 172 R HA 0.147 4.498 4.340 0.019 0.000 0.262 172 R C -1.743 174.597 176.300 0.066 0.000 1.163 172 R CA -0.741 55.414 56.100 0.092 0.000 1.105 172 R CB 0.536 30.906 30.300 0.116 0.000 1.270 172 R HN 0.020 nan 8.270 nan 0.000 0.437 173 N N 5.064 123.791 118.700 0.045 0.000 2.440 173 N HA 0.166 4.917 4.740 0.019 0.000 0.265 173 N C -0.009 175.536 175.510 0.058 0.000 1.239 173 N CA 0.402 53.476 53.050 0.041 0.000 0.909 173 N CB 0.374 38.880 38.487 0.031 0.000 1.066 173 N HN 0.512 nan 8.380 nan 0.000 0.474 174 I N -2.078 118.529 120.570 0.062 0.000 2.892 174 I HA 0.670 4.851 4.170 0.019 0.000 0.306 174 I C -0.564 175.598 176.117 0.075 0.000 1.078 174 I CA -0.995 60.349 61.300 0.073 0.000 1.032 174 I CB 2.336 40.382 38.000 0.076 0.000 1.229 174 I HN 0.347 nan 8.210 nan 0.000 0.435 175 C N 4.527 123.875 119.300 0.081 0.000 3.238 175 C HA 0.466 4.937 4.460 0.019 0.000 0.308 175 C C -2.732 172.306 174.990 0.081 0.000 0.971 175 C CA -0.837 58.229 59.018 0.080 0.000 1.207 175 C CB -0.393 27.393 27.740 0.078 0.000 1.696 175 C HN 0.735 nan 8.230 nan 0.000 0.609 176 P HA 0.131 nan 4.420 nan 0.000 0.269 176 P C -0.287 177.058 177.300 0.076 0.000 1.217 176 P CA 0.446 63.645 63.100 0.165 0.000 0.783 176 P CB 0.596 32.424 31.700 0.214 0.000 0.898 177 N N -1.185 117.498 118.700 -0.028 0.000 2.408 177 N HA 0.101 4.852 4.740 0.019 0.000 0.260 177 N C 1.120 176.577 175.510 -0.088 0.000 1.242 177 N CA -0.239 52.712 53.050 -0.166 0.000 0.959 177 N CB 0.026 38.278 38.487 -0.393 0.000 1.201 177 N HN 0.284 nan 8.380 nan 0.000 0.511 178 S N -0.689 114.951 115.700 -0.101 0.000 2.392 178 S HA -0.188 4.293 4.470 0.019 0.000 0.232 178 S C 1.854 176.452 174.600 -0.005 0.000 1.041 178 S CA 1.123 59.295 58.200 -0.046 0.000 1.026 178 S CB -1.527 61.627 63.200 -0.077 0.000 0.845 178 S HN 0.784 nan 8.310 nan 0.000 0.465 179 G N 0.212 108.978 108.800 -0.056 0.000 2.403 179 G HA2 0.028 3.999 3.960 0.019 0.000 0.216 179 G HA3 0.028 3.999 3.960 0.019 0.000 0.216 179 G C 1.107 176.174 174.900 0.280 0.000 1.154 179 G CA 0.558 45.687 45.100 0.048 0.000 0.784 179 G HN 0.497 nan 8.290 nan 0.000 0.538 180 F N 0.786 120.779 119.950 0.072 0.000 2.259 180 F HA 0.216 4.754 4.527 0.018 0.000 0.298 180 F C 2.536 178.426 175.800 0.150 0.000 1.088 180 F CA -0.067 58.020 58.000 0.145 0.000 1.358 180 F CB -0.715 38.364 39.000 0.132 0.000 1.040 180 F HN 0.051 nan 8.300 nan 0.000 0.505 181 L N -0.774 120.617 121.223 0.279 0.000 2.007 181 L HA -0.150 4.201 4.340 0.019 0.000 0.205 181 L C 2.747 179.705 176.870 0.146 0.000 1.073 181 L CA 1.052 55.993 54.840 0.168 0.000 0.744 181 L CB -0.622 41.503 42.059 0.109 0.000 0.898 181 L HN -0.074 nan 8.230 nan 0.000 0.435 182 R N 0.225 120.803 120.500 0.130 0.000 2.154 182 R HA -0.245 4.106 4.340 0.019 0.000 0.248 182 R C 2.183 178.560 176.300 0.127 0.000 1.155 182 R CA 1.848 58.012 56.100 0.107 0.000 0.979 182 R CB -0.214 30.140 30.300 0.089 0.000 0.869 182 R HN 0.511 nan 8.270 nan 0.000 0.452 183 Q N -0.399 119.512 119.800 0.185 0.000 2.172 183 Q HA -0.024 4.327 4.340 0.019 0.000 0.200 183 Q C 2.146 178.318 176.000 0.286 0.000 0.964 183 Q CA 0.844 56.763 55.803 0.193 0.000 0.855 183 Q CB 0.181 29.051 28.738 0.220 0.000 0.918 183 Q HN 0.357 nan 8.270 nan 0.000 0.444 184 L N -0.194 121.196 121.223 0.278 0.000 2.162 184 L HA -0.121 4.230 4.340 0.019 0.000 0.205 184 L C 2.283 179.220 176.870 0.113 0.000 1.086 184 L CA 0.734 55.697 54.840 0.205 0.000 0.778 184 L CB -0.186 41.930 42.059 0.096 0.000 0.928 184 L HN 0.262 nan 8.230 nan 0.000 0.446 185 Q N -0.413 119.444 119.800 0.095 0.000 2.077 185 Q HA -0.231 4.121 4.340 0.019 0.000 0.206 185 Q C 2.300 178.334 176.000 0.056 0.000 0.989 185 Q CA 1.747 57.586 55.803 0.060 0.000 0.853 185 Q CB -0.250 28.520 28.738 0.055 0.000 0.907 185 Q HN 0.291 nan 8.270 nan 0.000 0.418 186 V N 0.921 120.877 119.914 0.071 0.000 2.380 186 V HA -0.266 3.865 4.120 0.019 0.000 0.251 186 V C 2.127 178.256 176.094 0.058 0.000 1.063 186 V CA 1.636 63.969 62.300 0.056 0.000 1.055 186 V CB -0.424 31.431 31.823 0.053 0.000 0.657 186 V HN 0.342 nan 8.190 nan 0.000 0.455 187 L N 0.123 121.404 121.223 0.097 0.000 2.072 187 L HA -0.081 4.270 4.340 0.019 0.000 0.205 187 L C 2.059 178.943 176.870 0.023 0.000 1.079 187 L CA 2.201 57.093 54.840 0.087 0.000 0.752 187 L CB -0.742 41.412 42.059 0.159 0.000 0.906 187 L HN 0.317 nan 8.230 nan 0.000 0.436 188 D N -0.733 119.678 120.400 0.017 0.000 2.178 188 D HA -0.193 4.458 4.640 0.019 0.000 0.201 188 D C 1.841 178.135 176.300 -0.010 0.000 0.980 188 D CA 0.978 54.972 54.000 -0.010 0.000 0.842 188 D CB 0.022 40.819 40.800 -0.005 0.000 0.948 188 D HN 0.339 nan 8.370 nan 0.000 0.472 189 N N -0.013 118.689 118.700 0.004 0.000 2.148 189 N HA -0.059 4.692 4.740 0.019 0.000 0.186 189 N C 1.867 177.374 175.510 -0.005 0.000 1.031 189 N CA 0.866 53.917 53.050 0.001 0.000 0.848 189 N CB -0.134 38.359 38.487 0.010 0.000 1.005 189 N HN 0.365 nan 8.380 nan 0.000 0.427 190 R N 0.671 121.170 120.500 -0.002 0.000 2.081 190 R HA 0.042 4.393 4.340 0.019 0.000 0.235 190 R C 2.139 178.425 176.300 -0.023 0.000 1.131 190 R CA 0.829 56.922 56.100 -0.010 0.000 0.960 190 R CB -0.733 29.562 30.300 -0.008 0.000 0.856 190 R HN 0.150 nan 8.270 nan 0.000 0.436 191 L N 1.261 122.466 121.223 -0.030 0.000 2.456 191 L HA -0.028 4.324 4.340 0.019 0.000 0.224 191 L C 2.426 179.269 176.870 -0.044 0.000 1.148 191 L CA 0.835 55.645 54.840 -0.050 0.000 0.825 191 L CB -0.490 41.526 42.059 -0.071 0.000 0.937 191 L HN 0.445 nan 8.230 nan 0.000 0.450 192 G N -0.027 108.755 108.800 -0.031 0.000 2.414 192 G HA2 -0.129 3.842 3.960 0.019 0.000 0.215 192 G HA3 -0.129 3.842 3.960 0.019 0.000 0.215 192 G C 1.176 176.061 174.900 -0.024 0.000 1.188 192 G CA 0.750 45.834 45.100 -0.026 0.000 0.783 192 G HN 0.386 nan 8.290 nan 0.000 0.537 193 R N 0.000 120.488 120.500 -0.020 0.000 2.786 193 R HA 0.000 4.351 4.340 0.019 0.000 0.208 193 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 193 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535