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 3hre_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCGTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTAGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.018 176.000 0.030 0.000 1.003 25 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 25 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 26 T N 0.493 115.068 114.554 0.035 0.000 2.815 26 T HA 0.615 4.948 4.350 -0.028 0.000 0.289 26 T C -0.124 174.600 174.700 0.041 0.000 1.000 26 T CA -0.106 62.024 62.100 0.050 0.000 0.958 26 T CB 1.243 70.145 68.868 0.057 0.000 0.944 26 T HN 0.264 nan 8.240 nan 0.000 0.442 27 S N 2.311 118.038 115.700 0.044 0.000 2.655 27 S HA 0.631 5.084 4.470 -0.028 0.000 0.265 27 S C 1.851 176.467 174.600 0.026 0.000 1.240 27 S CA -0.294 57.924 58.200 0.031 0.000 0.986 27 S CB 0.815 64.034 63.200 0.030 0.000 0.985 27 S HN 0.722 nan 8.310 nan 0.000 0.562 28 A N 0.651 123.480 122.820 0.015 0.000 1.902 28 A HA 0.008 4.311 4.320 -0.028 0.000 0.217 28 A C 2.169 179.752 177.584 -0.002 0.000 1.181 28 A CA 1.669 53.709 52.037 0.006 0.000 0.623 28 A CB -1.372 17.629 19.000 0.003 0.000 0.818 28 A HN 0.760 nan 8.150 nan 0.000 0.443 29 V N -0.174 119.740 119.914 0.001 0.000 2.358 29 V HA -0.311 3.792 4.120 -0.028 0.000 0.246 29 V C 2.640 178.722 176.094 -0.020 0.000 1.047 29 V CA 2.281 64.574 62.300 -0.012 0.000 1.035 29 V CB -0.862 30.960 31.823 -0.001 0.000 0.658 29 V HN 0.650 nan 8.190 nan 0.000 0.452 30 Q N -0.690 119.124 119.800 0.023 0.000 2.124 30 Q HA -0.262 4.061 4.340 -0.028 0.000 0.202 30 Q C 2.358 178.364 176.000 0.010 0.000 0.977 30 Q CA 1.659 57.503 55.803 0.069 0.000 0.850 30 Q CB -0.172 28.664 28.738 0.162 0.000 0.901 30 Q HN 0.682 nan 8.270 nan 0.000 0.429 31 Q N 0.436 120.244 119.800 0.012 0.000 2.119 31 Q HA -0.147 4.176 4.340 -0.028 0.000 0.201 31 Q C 1.875 177.843 176.000 -0.053 0.000 0.972 31 Q CA 1.095 56.898 55.803 -0.000 0.000 0.847 31 Q CB 0.073 28.818 28.738 0.011 0.000 0.903 31 Q HN 0.247 nan 8.270 nan 0.000 0.433 32 K N 0.392 120.750 120.400 -0.069 0.000 2.057 32 K HA -0.102 4.201 4.320 -0.028 0.000 0.206 32 K C 2.041 178.547 176.600 -0.157 0.000 1.050 32 K CA 0.930 57.163 56.287 -0.089 0.000 0.935 32 K CB -0.062 32.395 32.500 -0.072 0.000 0.715 32 K HN 0.163 nan 8.250 nan 0.000 0.439 33 L N 0.434 121.509 121.223 -0.247 0.000 2.093 33 L HA -0.161 4.162 4.340 -0.028 0.000 0.208 33 L C 2.545 179.063 176.870 -0.586 0.000 1.085 33 L CA 0.981 55.556 54.840 -0.441 0.000 0.755 33 L CB -0.522 41.175 42.059 -0.603 0.000 0.904 33 L HN 0.204 nan 8.230 nan 0.000 0.435 34 A N 0.015 122.538 122.820 -0.495 0.000 1.930 34 A HA -0.120 4.183 4.320 -0.028 0.000 0.217 34 A C 2.530 180.071 177.584 -0.072 0.000 1.175 34 A CA 1.585 53.498 52.037 -0.206 0.000 0.627 34 A CB -0.589 18.444 19.000 0.054 0.000 0.815 34 A HN 0.385 nan 8.150 nan 0.000 0.443 35 A N -0.372 122.401 122.820 -0.079 0.000 1.898 35 A HA 0.015 4.318 4.320 -0.028 0.000 0.216 35 A C 2.120 179.676 177.584 -0.046 0.000 1.181 35 A CA 1.650 53.663 52.037 -0.041 0.000 0.620 35 A CB -0.588 18.388 19.000 -0.040 0.000 0.819 35 A HN 0.765 nan 8.150 nan 0.000 0.442 36 L N 0.240 121.410 121.223 -0.088 0.000 2.017 36 L HA -0.145 4.178 4.340 -0.028 0.000 0.208 36 L C 2.234 179.079 176.870 -0.041 0.000 1.073 36 L CA 2.798 57.587 54.840 -0.085 0.000 0.745 36 L CB -0.718 41.263 42.059 -0.129 0.000 0.894 36 L HN 0.599 nan 8.230 nan 0.000 0.432 37 E N -0.292 119.894 120.200 -0.023 0.000 2.051 37 E HA -0.324 4.009 4.350 -0.028 0.000 0.192 37 E C 2.290 178.967 176.600 0.129 0.000 0.991 37 E CA 1.589 58.056 56.400 0.112 0.000 0.799 37 E CB -0.185 29.621 29.700 0.177 0.000 0.748 37 E HN 0.561 nan 8.360 nan 0.000 0.449 38 K N 0.324 120.773 120.400 0.082 0.000 2.032 38 K HA -0.169 4.134 4.320 -0.028 0.000 0.209 38 K C 2.296 178.936 176.600 0.066 0.000 1.048 38 K CA 1.891 58.225 56.287 0.077 0.000 0.927 38 K CB -0.176 32.357 32.500 0.054 0.000 0.712 38 K HN 0.193 nan 8.250 nan 0.000 0.441 39 S N -0.099 115.626 115.700 0.042 0.000 2.423 39 S HA -0.126 4.327 4.470 -0.028 0.000 0.231 39 S C 2.003 176.634 174.600 0.051 0.000 1.014 39 S CA 1.292 59.511 58.200 0.032 0.000 0.965 39 S CB -0.276 62.926 63.200 0.005 0.000 0.785 39 S HN 0.442 nan 8.310 nan 0.000 0.495 40 S N 1.113 116.860 115.700 0.078 0.000 2.428 40 S HA 0.291 4.744 4.470 -0.028 0.000 0.230 40 S C 1.917 176.654 174.600 0.230 0.000 1.014 40 S CA 0.999 59.280 58.200 0.135 0.000 0.957 40 S CB -1.068 62.212 63.200 0.133 0.000 0.784 40 S HN 1.532 nan 8.310 nan 0.000 0.499 41 G N 0.230 109.144 108.800 0.190 0.000 2.179 41 G HA2 -0.128 3.815 3.960 -0.028 0.000 0.260 41 G HA3 -0.128 3.815 3.960 -0.028 0.000 0.260 41 G C 0.494 175.482 174.900 0.148 0.000 0.977 41 G CA 0.295 45.485 45.100 0.149 0.000 0.641 41 G HN 1.133 nan 8.290 nan 0.000 0.533 42 G N -0.928 108.017 108.800 0.243 0.000 2.857 42 G HA2 0.679 4.622 3.960 -0.028 0.000 0.217 42 G HA3 0.679 4.622 3.960 -0.028 0.000 0.217 42 G C -0.250 174.688 174.900 0.064 0.000 1.357 42 G CA -0.183 44.905 45.100 -0.019 0.000 1.033 42 G HN 0.605 nan 8.290 nan 0.000 0.571 43 R N -0.729 119.715 120.500 -0.094 0.000 2.476 43 R HA 0.556 4.879 4.340 -0.028 0.000 0.305 43 R C -1.759 174.790 176.300 0.416 0.000 0.965 43 R CA -0.629 55.573 56.100 0.170 0.000 0.867 43 R CB 1.384 31.722 30.300 0.064 0.000 1.176 43 R HN 0.350 nan 8.270 nan 0.000 0.447 44 L N 3.303 124.873 121.223 0.579 0.000 2.329 44 L HA 0.754 5.077 4.340 -0.028 0.000 0.279 44 L C -0.734 176.427 176.870 0.485 0.000 1.014 44 L CA -0.075 55.107 54.840 0.569 0.000 0.814 44 L CB 2.095 44.427 42.059 0.455 0.000 1.257 44 L HN 0.736 nan 8.230 nan 0.000 0.424 45 G N 4.301 113.110 108.800 0.015 0.000 2.609 45 G HA2 0.641 4.584 3.960 -0.028 0.000 0.308 45 G HA3 0.641 4.584 3.960 -0.028 0.000 0.308 45 G C -1.862 172.951 174.900 -0.145 0.000 1.369 45 G CA -0.418 44.579 45.100 -0.172 0.000 0.958 45 G HN 0.539 nan 8.290 nan 0.000 0.499 46 V N 0.642 120.564 119.914 0.014 0.000 2.789 46 V HA 0.878 4.981 4.120 -0.028 0.000 0.311 46 V C -0.119 175.957 176.094 -0.031 0.000 1.073 46 V CA -0.784 61.497 62.300 -0.031 0.000 0.921 46 V CB 1.838 33.685 31.823 0.041 0.000 1.009 46 V HN 1.282 nan 8.190 nan 0.000 0.426 47 A N 4.229 126.997 122.820 -0.087 0.000 2.402 47 A HA 0.845 5.148 4.320 -0.028 0.000 0.291 47 A C -1.556 175.987 177.584 -0.067 0.000 1.051 47 A CA -0.387 51.612 52.037 -0.063 0.000 0.716 47 A CB 1.434 20.386 19.000 -0.080 0.000 1.223 47 A HN 0.990 nan 8.150 nan 0.000 0.425 48 L N 3.102 124.301 121.223 -0.040 0.000 2.346 48 L HA 0.860 5.183 4.340 -0.028 0.000 0.276 48 L C -1.228 175.617 176.870 -0.043 0.000 1.006 48 L CA -0.434 54.380 54.840 -0.042 0.000 0.817 48 L CB 1.304 43.350 42.059 -0.022 0.000 1.272 48 L HN 0.580 nan 8.230 nan 0.000 0.421 49 I N 4.085 124.620 120.570 -0.058 0.000 2.439 49 I HA 0.319 4.472 4.170 -0.028 0.000 0.285 49 I C -1.165 174.907 176.117 -0.074 0.000 1.021 49 I CA -0.563 60.701 61.300 -0.060 0.000 1.091 49 I CB 1.782 39.742 38.000 -0.067 0.000 1.242 49 I HN 0.554 nan 8.210 nan 0.000 0.439 50 D N 4.591 124.954 120.400 -0.062 0.000 2.359 50 D HA 0.098 4.721 4.640 -0.028 0.000 0.230 50 D C 1.226 177.479 176.300 -0.078 0.000 1.118 50 D CA -0.284 53.672 54.000 -0.073 0.000 0.844 50 D CB 1.488 42.257 40.800 -0.051 0.000 1.059 50 D HN 0.656 nan 8.370 nan 0.000 0.493 51 T N 0.942 115.436 114.554 -0.100 0.000 3.163 51 T HA 0.045 4.378 4.350 -0.028 0.000 0.260 51 T C 1.618 176.275 174.700 -0.071 0.000 1.156 51 T CA 0.636 62.683 62.100 -0.088 0.000 1.072 51 T CB 0.024 68.829 68.868 -0.104 0.000 0.937 51 T HN 0.278 nan 8.240 nan 0.000 0.528 52 A N 2.479 125.256 122.820 -0.070 0.000 2.014 52 A HA 0.052 4.355 4.320 -0.028 0.000 0.218 52 A C 1.852 179.412 177.584 -0.041 0.000 1.163 52 A CA 1.410 53.414 52.037 -0.055 0.000 0.652 52 A CB -0.205 18.761 19.000 -0.057 0.000 0.808 52 A HN 0.755 nan 8.150 nan 0.000 0.449 53 D N -4.529 115.847 120.400 -0.040 0.000 2.480 53 D HA 0.041 4.664 4.640 -0.028 0.000 0.276 53 D C 0.111 176.392 176.300 -0.031 0.000 1.294 53 D CA 0.256 54.238 54.000 -0.030 0.000 0.829 53 D CB -0.715 40.071 40.800 -0.024 0.000 1.242 53 D HN 0.179 nan 8.370 nan 0.000 0.513 54 N N 0.337 119.014 118.700 -0.039 0.000 2.863 54 N HA -0.156 4.567 4.740 -0.028 0.000 0.245 54 N C -0.119 175.372 175.510 -0.032 0.000 1.001 54 N CA 1.518 54.545 53.050 -0.039 0.000 0.901 54 N CB -2.364 36.102 38.487 -0.035 0.000 1.124 54 N HN 0.675 nan 8.380 nan 0.000 0.582 55 T N -1.431 113.106 114.554 -0.028 0.000 2.898 55 T HA 0.414 4.747 4.350 -0.028 0.000 0.301 55 T C 0.305 174.992 174.700 -0.021 0.000 1.049 55 T CA -0.179 61.909 62.100 -0.020 0.000 1.095 55 T CB 1.827 70.687 68.868 -0.014 0.000 0.976 55 T HN 0.141 nan 8.240 nan 0.000 0.539 56 Q N 0.632 120.423 119.800 -0.014 0.000 2.377 56 Q HA 0.716 5.039 4.340 -0.028 0.000 0.271 56 Q C -1.009 174.991 176.000 -0.001 0.000 1.077 56 Q CA -1.075 54.720 55.803 -0.012 0.000 0.820 56 Q CB 2.657 31.388 28.738 -0.012 0.000 1.347 56 Q HN 0.568 nan 8.270 nan 0.000 0.444 60 Y N 2.483 122.794 120.300 0.018 0.000 2.322 60 Y HA 0.493 5.025 4.550 -0.030 0.000 0.324 60 Y C 0.311 176.261 175.900 0.083 0.000 1.027 60 Y CA -0.743 57.383 58.100 0.043 0.000 1.179 60 Y CB 1.269 39.750 38.460 0.035 0.000 1.136 60 Y HN 0.591 nan 8.280 nan 0.000 0.449 61 R N 2.909 123.154 120.500 -0.424 0.000 3.516 61 R HA -0.226 4.097 4.340 -0.028 0.000 0.271 61 R C 1.194 177.534 176.300 0.066 0.000 1.098 61 R CA 0.782 56.786 56.100 -0.161 0.000 0.732 61 R CB -1.616 28.666 30.300 -0.031 0.000 1.152 61 R HN 1.001 nan 8.270 nan 0.000 0.455 62 G N 0.388 109.202 108.800 0.023 0.000 2.479 62 G HA2 -0.231 3.712 3.960 -0.028 0.000 0.220 62 G HA3 -0.231 3.712 3.960 -0.028 0.000 0.220 62 G C 0.818 175.764 174.900 0.078 0.000 1.115 62 G CA 0.996 46.128 45.100 0.053 0.000 0.757 62 G HN 0.379 nan 8.290 nan 0.000 0.560 63 D N 0.105 120.542 120.400 0.061 0.000 2.402 63 D HA 0.119 4.742 4.640 -0.028 0.000 0.216 63 D C 0.415 176.750 176.300 0.057 0.000 1.128 63 D CA 0.005 54.038 54.000 0.055 0.000 0.833 63 D CB 0.609 41.422 40.800 0.021 0.000 0.971 63 D HN 0.419 nan 8.370 nan 0.000 0.503 64 E N 1.016 121.274 120.200 0.097 0.000 2.277 64 E HA 0.322 4.655 4.350 -0.028 0.000 0.274 64 E C 0.248 176.880 176.600 0.054 0.000 1.022 64 E CA -0.483 55.923 56.400 0.010 0.000 0.853 64 E CB 1.880 31.535 29.700 -0.076 0.000 1.086 64 E HN -0.132 nan 8.360 nan 0.000 0.397 65 R N 1.643 122.080 120.500 -0.105 0.000 2.441 65 R HA 0.402 4.725 4.340 -0.028 0.000 0.284 65 R C -0.767 175.366 176.300 -0.277 0.000 1.070 65 R CA -0.046 56.021 56.100 -0.055 0.000 1.047 65 R CB 0.544 30.795 30.300 -0.082 0.000 1.016 65 R HN 0.337 nan 8.270 nan 0.000 0.477 66 F N 1.961 121.900 119.950 -0.018 0.000 2.588 66 F HA 0.353 4.862 4.527 -0.030 0.000 0.310 66 F C -2.030 173.639 175.800 -0.219 0.000 1.082 66 F CA -2.795 55.144 58.000 -0.101 0.000 0.929 66 F CB 1.967 40.935 39.000 -0.054 0.000 1.254 66 F HN 0.326 nan 8.300 nan 0.000 0.455 67 P HA 0.209 nan 4.420 nan 0.000 0.271 67 P C 0.330 177.475 177.300 -0.258 0.000 1.226 67 P CA 0.042 63.060 63.100 -0.136 0.000 0.765 67 P CB 0.636 32.276 31.700 -0.100 0.000 0.835 68 M N 1.249 120.707 119.600 -0.236 0.000 2.200 68 M HA -0.101 4.362 4.480 -0.028 0.000 0.265 68 M C 1.013 177.231 176.300 -0.136 0.000 1.066 68 M CA 1.015 56.163 55.300 -0.252 0.000 1.127 68 M CB -0.613 31.944 32.600 -0.071 0.000 1.379 68 M HN 0.421 nan 8.290 nan 0.000 0.420 69 C N -0.573 118.681 119.300 -0.077 0.000 0.168 69 C HA -0.261 4.182 4.460 -0.028 0.000 0.017 69 C C 2.220 177.226 174.990 0.027 0.000 0.171 69 C CA 0.195 59.202 59.018 -0.019 0.000 0.499 69 C CB -1.777 25.953 27.740 -0.016 0.000 3.212 69 C HN 0.714 nan 8.230 nan 0.000 1.118 70 G N 0.257 109.085 108.800 0.047 0.000 2.501 70 G HA2 -0.128 3.815 3.960 -0.028 0.000 0.220 70 G HA3 -0.128 3.815 3.960 -0.028 0.000 0.220 70 G C 1.278 176.240 174.900 0.104 0.000 1.114 70 G CA 2.384 47.529 45.100 0.075 0.000 0.757 70 G HN 1.447 nan 8.290 nan 0.000 0.559 71 T N -0.457 114.170 114.554 0.121 0.000 2.977 71 T HA -0.137 4.196 4.350 -0.028 0.000 0.271 71 T C 2.483 177.311 174.700 0.213 0.000 1.105 71 T CA 1.699 63.908 62.100 0.182 0.000 1.116 71 T CB -0.441 68.594 68.868 0.277 0.000 0.878 71 T HN 0.414 nan 8.240 nan 0.000 0.509 72 S N 1.426 117.248 115.700 0.204 0.000 2.474 72 S HA -0.010 4.443 4.470 -0.028 0.000 0.235 72 S C 1.866 176.608 174.600 0.235 0.000 0.997 72 S CA 0.429 58.807 58.200 0.297 0.000 0.949 72 S CB -0.477 62.858 63.200 0.225 0.000 0.766 72 S HN 0.617 nan 8.310 nan 0.000 0.517 73 K N 0.837 121.330 120.400 0.155 0.000 2.209 73 K HA 0.030 4.333 4.320 -0.028 0.000 0.204 73 K C 1.868 178.525 176.600 0.095 0.000 1.048 73 K CA 1.131 57.480 56.287 0.105 0.000 0.940 73 K CB -0.397 32.147 32.500 0.073 0.000 0.729 73 K HN 0.281 nan 8.250 nan 0.000 0.451 74 V N 1.071 121.060 119.914 0.125 0.000 2.358 74 V HA -0.247 3.856 4.120 -0.028 0.000 0.246 74 V C 2.226 178.383 176.094 0.104 0.000 1.047 74 V CA 1.577 63.950 62.300 0.121 0.000 1.035 74 V CB -0.292 31.613 31.823 0.136 0.000 0.658 74 V HN 0.321 nan 8.190 nan 0.000 0.452 75 M N 0.566 120.228 119.600 0.103 0.000 2.175 75 M HA -0.042 4.421 4.480 -0.028 0.000 0.264 75 M C 2.032 178.341 176.300 0.015 0.000 1.063 75 M CA 2.061 57.380 55.300 0.032 0.000 1.119 75 M CB -0.622 31.835 32.600 -0.238 0.000 1.377 75 M HN 0.268 nan 8.290 nan 0.000 0.415 76 A N -0.429 122.420 122.820 0.049 0.000 1.873 76 A HA 0.063 4.366 4.320 -0.028 0.000 0.215 76 A C 2.338 179.886 177.584 -0.060 0.000 1.186 76 A CA 1.877 53.918 52.037 0.005 0.000 0.616 76 A CB -1.389 17.640 19.000 0.047 0.000 0.823 76 A HN 0.592 nan 8.150 nan 0.000 0.442 77 A N -0.155 122.650 122.820 -0.024 0.000 1.933 77 A HA 0.178 4.481 4.320 -0.028 0.000 0.218 77 A C 2.482 180.059 177.584 -0.010 0.000 1.175 77 A CA 2.018 54.046 52.037 -0.015 0.000 0.628 77 A CB -0.957 18.044 19.000 0.003 0.000 0.814 77 A HN 1.037 nan 8.150 nan 0.000 0.444 78 A N -0.132 122.662 122.820 -0.044 0.000 1.933 78 A HA 0.175 4.479 4.320 -0.028 0.000 0.218 78 A C 2.478 179.690 177.584 -0.619 0.000 1.175 78 A CA 1.971 53.932 52.037 -0.126 0.000 0.628 78 A CB -0.941 18.104 19.000 0.074 0.000 0.814 78 A HN 1.037 nan 8.150 nan 0.000 0.444 79 A N -0.602 121.664 122.820 -0.923 0.000 1.933 79 A HA 0.008 4.311 4.320 -0.028 0.000 0.218 79 A C 2.198 179.460 177.584 -0.536 0.000 1.175 79 A CA 1.780 53.055 52.037 -1.271 0.000 0.628 79 A CB -0.793 17.781 19.000 -0.710 0.000 0.814 79 A HN 0.381 nan 8.150 nan 0.000 0.444 80 V N -0.089 119.658 119.914 -0.279 0.000 2.453 80 V HA -0.201 3.902 4.120 -0.028 0.000 0.247 80 V C 2.515 178.563 176.094 -0.076 0.000 1.048 80 V CA 1.657 63.884 62.300 -0.122 0.000 1.049 80 V CB -0.683 31.107 31.823 -0.054 0.000 0.672 80 V HN 0.558 nan 8.190 nan 0.000 0.457 81 L N 0.026 121.212 121.223 -0.061 0.000 2.046 81 L HA -0.210 4.113 4.340 -0.028 0.000 0.208 81 L C 2.628 179.474 176.870 -0.040 0.000 1.077 81 L CA 1.731 56.569 54.840 -0.003 0.000 0.747 81 L CB -0.528 41.555 42.059 0.040 0.000 0.896 81 L HN 0.300 nan 8.230 nan 0.000 0.432 82 K N 0.380 120.710 120.400 -0.116 0.000 2.057 82 K HA -0.210 4.094 4.320 -0.028 0.000 0.207 82 K C 2.051 178.641 176.600 -0.016 0.000 1.049 82 K CA 1.614 57.880 56.287 -0.035 0.000 0.931 82 K CB -0.207 32.292 32.500 -0.001 0.000 0.714 82 K HN 0.290 nan 8.250 nan 0.000 0.440 83 Q N -0.128 119.641 119.800 -0.051 0.000 2.124 83 Q HA -0.118 4.205 4.340 -0.028 0.000 0.202 83 Q C 1.949 177.946 176.000 -0.004 0.000 0.977 83 Q CA 1.741 57.533 55.803 -0.018 0.000 0.850 83 Q CB -0.178 28.544 28.738 -0.028 0.000 0.901 83 Q HN 0.560 nan 8.270 nan 0.000 0.429 84 S N 0.301 115.998 115.700 -0.005 0.000 2.474 84 S HA -0.137 4.317 4.470 -0.028 0.000 0.235 84 S C 1.428 176.031 174.600 0.006 0.000 0.997 84 S CA 0.823 59.027 58.200 0.006 0.000 0.949 84 S CB -0.092 63.118 63.200 0.016 0.000 0.766 84 S HN 0.332 nan 8.310 nan 0.000 0.517 85 E N 1.217 121.422 120.200 0.008 0.000 2.204 85 E HA -0.083 4.250 4.350 -0.028 0.000 0.194 85 E C 1.589 178.195 176.600 0.009 0.000 0.989 85 E CA 1.518 57.924 56.400 0.010 0.000 0.824 85 E CB -0.219 29.493 29.700 0.020 0.000 0.756 85 E HN 0.904 nan 8.360 nan 0.000 0.477 86 T N -2.142 112.418 114.554 0.011 0.000 3.092 86 T HA 0.162 4.495 4.350 -0.028 0.000 0.258 86 T C 0.403 175.108 174.700 0.008 0.000 1.031 86 T CA -0.315 61.792 62.100 0.010 0.000 0.925 86 T CB 0.292 69.169 68.868 0.014 0.000 1.036 86 T HN -0.079 nan 8.240 nan 0.000 0.544 87 Q N 0.682 120.485 119.800 0.006 0.000 3.147 87 Q HA 0.333 4.656 4.340 -0.028 0.000 0.224 87 Q C 0.388 176.391 176.000 0.005 0.000 0.901 87 Q CA -0.344 55.462 55.803 0.006 0.000 0.729 87 Q CB 1.767 30.509 28.738 0.006 0.000 1.363 87 Q HN 0.181 nan 8.270 nan 0.000 0.467 88 K N 0.783 121.185 120.400 0.003 0.000 2.218 88 K HA -0.185 4.118 4.320 -0.028 0.000 0.205 88 K C 1.153 177.755 176.600 0.004 0.000 1.046 88 K CA 1.466 57.754 56.287 0.002 0.000 0.933 88 K CB 0.481 32.980 32.500 -0.001 0.000 0.728 88 K HN 0.349 nan 8.250 nan 0.000 0.454 89 Q N -0.091 119.712 119.800 0.005 0.000 2.282 89 Q HA 0.018 4.341 4.340 -0.028 0.000 0.206 89 Q C 1.573 177.579 176.000 0.010 0.000 0.878 89 Q CA 0.032 55.839 55.803 0.007 0.000 0.944 89 Q CB 0.322 29.062 28.738 0.004 0.000 1.100 89 Q HN 0.222 nan 8.270 nan 0.000 0.509 90 L N 0.662 121.892 121.223 0.011 0.000 2.013 90 L HA -0.174 4.149 4.340 -0.028 0.000 0.212 90 L C 1.769 178.651 176.870 0.020 0.000 1.073 90 L CA 1.787 56.635 54.840 0.013 0.000 0.753 90 L CB -0.607 41.459 42.059 0.011 0.000 0.890 90 L HN 0.201 nan 8.230 nan 0.000 0.432 91 L N -0.279 120.965 121.223 0.034 0.000 2.450 91 L HA -0.145 4.179 4.340 -0.028 0.000 0.224 91 L C 1.434 178.329 176.870 0.042 0.000 1.149 91 L CA 0.576 55.450 54.840 0.055 0.000 0.816 91 L CB -0.650 41.464 42.059 0.090 0.000 0.932 91 L HN 0.410 nan 8.230 nan 0.000 0.449 92 N N -1.478 117.237 118.700 0.024 0.000 2.254 92 N HA 0.021 4.744 4.740 -0.028 0.000 0.190 92 N C 0.265 175.777 175.510 0.003 0.000 1.107 92 N CA 0.142 53.200 53.050 0.014 0.000 0.869 92 N CB 0.258 38.752 38.487 0.011 0.000 0.983 92 N HN 0.259 nan 8.380 nan 0.000 0.487 93 Q N 1.928 121.730 119.800 0.003 0.000 2.330 93 Q HA 0.152 4.475 4.340 -0.028 0.000 0.279 93 Q C -2.181 173.813 176.000 -0.010 0.000 1.024 93 Q CA -1.065 54.736 55.803 -0.003 0.000 0.900 93 Q CB 0.230 28.967 28.738 -0.001 0.000 1.221 93 Q HN 0.202 nan 8.270 nan 0.000 0.396 94 P HA 0.153 nan 4.420 nan 0.000 0.281 94 P C -0.682 176.607 177.300 -0.019 0.000 1.252 94 P CA -0.216 62.871 63.100 -0.021 0.000 0.778 94 P CB 0.858 32.547 31.700 -0.018 0.000 0.895 95 V N 4.006 123.904 119.914 -0.026 0.000 2.417 95 V HA 0.215 4.318 4.120 -0.028 0.000 0.291 95 V C 0.623 176.705 176.094 -0.020 0.000 1.024 95 V CA -0.673 61.615 62.300 -0.021 0.000 0.861 95 V CB 1.284 33.093 31.823 -0.024 0.000 0.985 95 V HN 0.487 nan 8.190 nan 0.000 0.436 96 E N 4.615 124.809 120.200 -0.011 0.000 2.344 96 E HA 0.275 4.608 4.350 -0.028 0.000 0.270 96 E C -0.831 175.767 176.600 -0.002 0.000 1.021 96 E CA -0.233 56.164 56.400 -0.005 0.000 0.887 96 E CB 0.910 30.609 29.700 -0.002 0.000 0.997 96 E HN 0.385 nan 8.360 nan 0.000 0.429 97 I N 4.017 124.590 120.570 0.005 0.000 2.355 97 I HA 0.266 4.419 4.170 -0.028 0.000 0.288 97 I C 0.068 176.190 176.117 0.009 0.000 0.999 97 I CA -0.781 60.525 61.300 0.009 0.000 1.163 97 I CB 0.789 38.805 38.000 0.027 0.000 1.316 97 I HN 0.258 nan 8.210 nan 0.000 0.454 98 K N 7.240 127.642 120.400 0.004 0.000 2.221 98 K HA 0.481 4.784 4.320 -0.028 0.000 0.243 98 K C -1.805 174.795 176.600 -0.001 0.000 0.968 98 K CA -2.062 54.225 56.287 0.002 0.000 0.846 98 K CB 1.473 33.973 32.500 0.001 0.000 1.141 98 K HN 0.044 nan 8.250 nan 0.000 0.434 99 P HA -0.211 nan 4.420 nan 0.000 0.217 99 P C 0.884 178.181 177.300 -0.004 0.000 1.151 99 P CA 1.647 64.743 63.100 -0.006 0.000 0.849 99 P CB 0.207 31.903 31.700 -0.006 0.000 0.787 100 A N -0.489 122.330 122.820 -0.002 0.000 2.067 100 A HA -0.180 4.123 4.320 -0.028 0.000 0.219 100 A C 1.775 179.360 177.584 0.001 0.000 1.158 100 A CA 1.692 53.729 52.037 0.000 0.000 0.661 100 A CB -1.098 17.903 19.000 0.001 0.000 0.801 100 A HN 0.114 nan 8.150 nan 0.000 0.452 101 D N -0.147 120.253 120.400 0.000 0.000 2.277 101 D HA 0.043 4.666 4.640 -0.028 0.000 0.208 101 D C 0.592 176.892 176.300 -0.001 0.000 0.962 101 D CA 0.263 54.264 54.000 0.001 0.000 0.865 101 D CB -0.224 40.576 40.800 -0.000 0.000 0.939 101 D HN 0.396 nan 8.370 nan 0.000 0.510 102 L N 1.733 122.953 121.223 -0.004 0.000 2.499 102 L HA 0.052 4.375 4.340 -0.028 0.000 0.273 102 L C 1.120 177.992 176.870 0.002 0.000 1.195 102 L CA -0.364 54.471 54.840 -0.008 0.000 0.882 102 L CB 0.704 42.753 42.059 -0.015 0.000 1.133 102 L HN -0.135 nan 8.230 nan 0.000 0.483 103 V N 0.811 120.730 119.914 0.008 0.000 6.113 103 V HA 0.333 4.436 4.120 -0.028 0.000 0.273 103 V C 1.166 177.283 176.094 0.038 0.000 1.580 103 V CA 0.062 62.376 62.300 0.024 0.000 0.634 103 V CB 0.368 32.210 31.823 0.032 0.000 1.447 103 V HN 0.814 nan 8.190 nan 0.000 0.389 104 N N -0.674 118.066 118.700 0.066 0.000 2.333 104 N HA -0.014 4.709 4.740 -0.028 0.000 0.178 104 N C 0.138 175.753 175.510 0.175 0.000 1.018 104 N CA 1.137 54.244 53.050 0.096 0.000 0.882 104 N CB -0.017 38.523 38.487 0.088 0.000 0.984 104 N HN 0.835 nan 8.380 nan 0.000 0.434 105 Y N 1.142 121.450 120.300 0.012 0.000 2.317 105 Y HA 0.353 4.885 4.550 -0.029 0.000 0.325 105 Y C -1.427 174.483 175.900 0.017 0.000 1.066 105 Y CA -1.054 57.056 58.100 0.016 0.000 1.203 105 Y CB 0.768 39.243 38.460 0.025 0.000 1.127 105 Y HN 0.077 nan 8.280 nan 0.000 0.451 106 N N 7.252 125.711 118.700 -0.402 0.000 2.711 106 N HA 0.150 4.873 4.740 -0.028 0.000 0.263 106 N C -2.806 172.482 175.510 -0.370 0.000 1.667 106 N CA -1.342 51.509 53.050 -0.331 0.000 0.785 106 N CB 1.392 39.795 38.487 -0.140 0.000 1.231 106 N HN 0.425 nan 8.380 nan 0.000 0.503 107 P HA -0.042 nan 4.420 nan 0.000 0.222 107 P C 1.221 178.344 177.300 -0.294 0.000 1.147 107 P CA 0.681 63.550 63.100 -0.385 0.000 0.790 107 P CB 0.581 32.056 31.700 -0.374 0.000 0.780 108 I N -0.211 120.195 120.570 -0.273 0.000 2.685 108 I HA 0.068 4.221 4.170 -0.028 0.000 0.251 108 I C 2.544 178.616 176.117 -0.075 0.000 1.102 108 I CA 0.816 61.993 61.300 -0.205 0.000 1.442 108 I CB -1.979 35.898 38.000 -0.205 0.000 1.194 108 I HN -0.119 nan 8.210 nan 0.000 0.448 109 A N 1.729 124.517 122.820 -0.053 0.000 1.978 109 A HA -0.230 4.073 4.320 -0.028 0.000 0.220 109 A C 2.173 179.731 177.584 -0.043 0.000 1.170 109 A CA 1.929 53.971 52.037 0.009 0.000 0.636 109 A CB -0.878 18.110 19.000 -0.019 0.000 0.810 109 A HN 0.672 nan 8.150 nan 0.000 0.448 110 E N 0.224 120.359 120.200 -0.109 0.000 2.209 110 E HA -0.230 4.103 4.350 -0.028 0.000 0.196 110 E C 1.600 178.102 176.600 -0.163 0.000 0.993 110 E CA 1.417 57.748 56.400 -0.115 0.000 0.819 110 E CB -0.308 29.323 29.700 -0.116 0.000 0.745 110 E HN 0.614 nan 8.360 nan 0.000 0.477 111 K N -0.194 120.036 120.400 -0.282 0.000 2.365 111 K HA -0.033 4.270 4.320 -0.028 0.000 0.199 111 K C 1.017 177.280 176.600 -0.561 0.000 1.045 111 K CA 0.781 56.798 56.287 -0.451 0.000 0.962 111 K CB 0.078 32.199 32.500 -0.631 0.000 0.759 111 K HN 0.384 nan 8.250 nan 0.000 0.469 112 H N -0.280 118.753 119.070 -0.060 0.000 2.592 112 H HA 0.142 4.681 4.556 -0.028 0.000 0.279 112 H C 0.009 175.314 175.328 -0.039 0.000 1.089 112 H CA -0.288 55.731 56.048 -0.048 0.000 1.150 112 H CB 0.155 29.886 29.762 -0.051 0.000 1.575 112 H HN -0.163 nan 8.280 nan 0.000 0.547 113 V N 2.927 122.850 119.914 0.015 0.000 2.694 113 V HA -0.133 3.970 4.120 -0.028 0.000 0.306 113 V C 1.025 177.125 176.094 0.011 0.000 1.054 113 V CA 0.478 62.782 62.300 0.007 0.000 1.161 113 V CB 0.220 32.032 31.823 -0.018 0.000 0.916 113 V HN 0.647 nan 8.190 nan 0.000 0.490 114 N N 1.861 120.569 118.700 0.012 0.000 2.909 114 N HA -0.149 4.574 4.740 -0.028 0.000 0.242 114 N C 0.321 175.841 175.510 0.017 0.000 0.975 114 N CA 1.397 54.453 53.050 0.010 0.000 0.921 114 N CB -1.089 37.399 38.487 0.003 0.000 1.112 114 N HN 0.938 nan 8.380 nan 0.000 0.581 115 G N -1.021 107.798 108.800 0.033 0.000 3.217 115 G HA2 0.749 4.693 3.960 -0.028 0.000 0.213 115 G HA3 0.749 4.693 3.960 -0.028 0.000 0.213 115 G C -0.377 174.537 174.900 0.023 0.000 1.294 115 G CA 0.487 45.609 45.100 0.038 0.000 0.987 115 G HN 0.332 nan 8.290 nan 0.000 0.584 116 T N -2.752 111.803 114.554 0.002 0.000 2.906 116 T HA 0.759 5.093 4.350 -0.028 0.000 0.295 116 T C -0.587 174.049 174.700 -0.107 0.000 1.075 116 T CA -0.683 61.396 62.100 -0.034 0.000 1.005 116 T CB 1.974 70.823 68.868 -0.031 0.000 1.136 116 T HN 0.421 nan 8.240 nan 0.000 0.498 117 M N 2.046 121.578 119.600 -0.114 0.000 2.501 117 M HA 0.459 4.922 4.480 -0.028 0.000 0.293 117 M C 0.110 176.351 176.300 -0.099 0.000 1.192 117 M CA -0.825 54.370 55.300 -0.174 0.000 0.886 117 M CB 2.936 35.423 32.600 -0.188 0.000 1.710 117 M HN 1.026 nan 8.290 nan 0.000 0.457 118 T N -1.094 113.408 114.554 -0.087 0.000 2.847 118 T HA 0.447 4.780 4.350 -0.028 0.000 0.279 118 T C 0.990 175.669 174.700 -0.035 0.000 0.984 118 T CA -0.794 61.281 62.100 -0.043 0.000 0.988 118 T CB 0.777 69.634 68.868 -0.019 0.000 1.040 118 T HN 0.659 nan 8.240 nan 0.000 0.528 119 L N 0.815 122.031 121.223 -0.012 0.000 2.191 119 L HA 0.005 4.328 4.340 -0.028 0.000 0.212 119 L C 3.076 179.950 176.870 0.006 0.000 1.103 119 L CA 1.358 56.192 54.840 -0.010 0.000 0.769 119 L CB -0.877 41.186 42.059 0.005 0.000 0.908 119 L HN 0.959 nan 8.230 nan 0.000 0.438 120 A N -0.109 122.751 122.820 0.067 0.000 1.898 120 A HA -0.200 4.103 4.320 -0.028 0.000 0.216 120 A C 2.165 179.771 177.584 0.037 0.000 1.181 120 A CA 1.438 53.581 52.037 0.177 0.000 0.620 120 A CB -0.345 18.803 19.000 0.247 0.000 0.819 120 A HN 0.415 nan 8.150 nan 0.000 0.442 121 E N -0.208 119.987 120.200 -0.009 0.000 2.110 121 E HA -0.149 4.184 4.350 -0.028 0.000 0.193 121 E C 1.919 178.443 176.600 -0.127 0.000 0.988 121 E CA 1.150 57.511 56.400 -0.065 0.000 0.804 121 E CB -0.283 29.356 29.700 -0.102 0.000 0.745 121 E HN 0.625 nan 8.360 nan 0.000 0.458 122 L N 0.533 121.682 121.223 -0.124 0.000 2.093 122 L HA -0.152 4.171 4.340 -0.028 0.000 0.208 122 L C 2.520 179.264 176.870 -0.210 0.000 1.085 122 L CA 0.778 55.540 54.840 -0.130 0.000 0.755 122 L CB -0.218 41.787 42.059 -0.089 0.000 0.904 122 L HN 0.025 nan 8.230 nan 0.000 0.435 123 S N -0.008 115.499 115.700 -0.323 0.000 2.356 123 S HA -0.164 4.289 4.470 -0.028 0.000 0.223 123 S C 2.231 176.320 174.600 -0.851 0.000 1.032 123 S CA 1.219 59.064 58.200 -0.592 0.000 1.005 123 S CB -0.344 62.355 63.200 -0.834 0.000 0.867 123 S HN 0.488 nan 8.310 nan 0.000 0.449 124 A N 1.601 123.870 122.820 -0.918 0.000 1.902 124 A HA 0.083 4.386 4.320 -0.028 0.000 0.217 124 A C 2.349 179.787 177.584 -0.242 0.000 1.181 124 A CA 1.770 53.362 52.037 -0.743 0.000 0.623 124 A CB -1.089 17.724 19.000 -0.311 0.000 0.818 124 A HN 0.515 nan 8.150 nan 0.000 0.443 125 A N -0.210 122.530 122.820 -0.133 0.000 1.898 125 A HA 0.193 4.496 4.320 -0.028 0.000 0.216 125 A C 2.514 180.118 177.584 0.034 0.000 1.181 125 A CA 2.032 54.081 52.037 0.021 0.000 0.620 125 A CB -1.020 17.953 19.000 -0.047 0.000 0.819 125 A HN 1.039 nan 8.150 nan 0.000 0.442 126 A N -0.322 122.459 122.820 -0.065 0.000 1.877 126 A HA -0.031 4.272 4.320 -0.028 0.000 0.216 126 A C 2.202 179.777 177.584 -0.014 0.000 1.186 126 A CA 1.562 53.581 52.037 -0.030 0.000 0.620 126 A CB -0.555 18.404 19.000 -0.067 0.000 0.822 126 A HN 0.465 nan 8.150 nan 0.000 0.443 127 L N -1.251 119.916 121.223 -0.093 0.000 2.068 127 L HA -0.162 4.161 4.340 -0.028 0.000 0.204 127 L C 2.801 179.660 176.870 -0.019 0.000 1.076 127 L CA 1.376 56.186 54.840 -0.050 0.000 0.753 127 L CB -0.495 41.508 42.059 -0.095 0.000 0.910 127 L HN 0.462 nan 8.230 nan 0.000 0.439 128 Q N -1.577 118.196 119.800 -0.044 0.000 2.354 128 Q HA -0.058 4.265 4.340 -0.028 0.000 0.203 128 Q C 0.973 176.769 176.000 -0.341 0.000 0.933 128 Q CA 0.977 56.691 55.803 -0.149 0.000 0.901 128 Q CB 0.356 29.000 28.738 -0.156 0.000 1.007 128 Q HN 0.516 nan 8.270 nan 0.000 0.495 129 Y N -1.409 118.910 120.300 0.031 0.000 2.527 129 Y HA 0.239 4.772 4.550 -0.028 0.000 0.247 129 Y C 0.759 176.748 175.900 0.148 0.000 1.138 129 Y CA -0.229 57.917 58.100 0.077 0.000 1.228 129 Y CB 1.234 39.709 38.460 0.026 0.000 1.252 129 Y HN -0.171 nan 8.280 nan 0.000 0.531 130 S N 1.396 117.222 115.700 0.210 0.000 3.635 130 S HA -0.217 4.236 4.470 -0.028 0.000 0.328 130 S C -0.140 174.607 174.600 0.244 0.000 1.135 130 S CA 0.635 58.956 58.200 0.203 0.000 0.942 130 S CB -1.257 62.060 63.200 0.195 0.000 0.930 130 S HN 0.586 nan 8.310 nan 0.000 0.512 131 D N 0.843 121.333 120.400 0.150 0.000 2.434 131 D HA 0.092 4.715 4.640 -0.028 0.000 0.252 131 D C 1.229 177.562 176.300 0.055 0.000 1.185 131 D CA -0.032 53.992 54.000 0.040 0.000 0.886 131 D CB 0.369 41.152 40.800 -0.029 0.000 1.148 131 D HN 0.349 nan 8.370 nan 0.000 0.483 132 N N 2.166 120.910 118.700 0.072 0.000 2.270 132 N HA -0.094 4.629 4.740 -0.028 0.000 0.181 132 N C 1.504 177.032 175.510 0.030 0.000 1.016 132 N CA 0.797 53.888 53.050 0.069 0.000 0.870 132 N CB 0.005 38.552 38.487 0.101 0.000 0.979 132 N HN 0.424 nan 8.380 nan 0.000 0.431 133 T N 0.729 115.286 114.554 0.004 0.000 2.777 133 T HA -0.001 4.332 4.350 -0.028 0.000 0.266 133 T C 1.951 176.646 174.700 -0.009 0.000 1.040 133 T CA 1.195 63.292 62.100 -0.004 0.000 1.141 133 T CB -0.237 68.620 68.868 -0.018 0.000 0.868 133 T HN 0.291 nan 8.240 nan 0.000 0.444 134 A N 1.655 124.464 122.820 -0.018 0.000 1.877 134 A HA -0.116 4.187 4.320 -0.028 0.000 0.216 134 A C 2.253 179.823 177.584 -0.023 0.000 1.186 134 A CA 2.032 54.050 52.037 -0.030 0.000 0.620 134 A CB -0.716 18.257 19.000 -0.046 0.000 0.822 134 A HN 0.440 nan 8.150 nan 0.000 0.443 135 M N 0.621 120.219 119.600 -0.003 0.000 2.108 135 M HA -0.147 4.317 4.480 -0.028 0.000 0.261 135 M C 1.336 177.644 176.300 0.013 0.000 1.066 135 M CA 2.074 57.380 55.300 0.009 0.000 1.107 135 M CB -0.868 31.752 32.600 0.034 0.000 1.356 135 M HN 0.379 nan 8.290 nan 0.000 0.406 136 N N 0.251 118.960 118.700 0.014 0.000 2.223 136 N HA -0.129 4.594 4.740 -0.028 0.000 0.185 136 N C 1.487 177.002 175.510 0.007 0.000 1.016 136 N CA 1.064 54.123 53.050 0.015 0.000 0.863 136 N CB -0.314 38.182 38.487 0.015 0.000 0.983 136 N HN 0.377 nan 8.380 nan 0.000 0.429 137 K N 0.755 121.153 120.400 -0.003 0.000 2.155 137 K HA 0.070 4.373 4.320 -0.028 0.000 0.203 137 K C 2.092 178.685 176.600 -0.011 0.000 1.052 137 K CA 0.335 56.616 56.287 -0.009 0.000 0.948 137 K CB -0.377 32.112 32.500 -0.018 0.000 0.728 137 K HN 0.267 nan 8.250 nan 0.000 0.448 138 L N 0.418 121.632 121.223 -0.015 0.000 2.027 138 L HA -0.115 4.208 4.340 -0.028 0.000 0.206 138 L C 2.426 179.295 176.870 -0.001 0.000 1.074 138 L CA 1.037 55.866 54.840 -0.018 0.000 0.745 138 L CB -0.511 41.532 42.059 -0.027 0.000 0.898 138 L HN 0.040 nan 8.230 nan 0.000 0.433 139 I N 0.216 120.795 120.570 0.015 0.000 2.163 139 I HA -0.301 3.852 4.170 -0.028 0.000 0.243 139 I C 2.841 178.972 176.117 0.024 0.000 1.085 139 I CA 1.281 62.600 61.300 0.031 0.000 1.347 139 I CB -0.494 37.531 38.000 0.042 0.000 1.044 139 I HN 0.207 nan 8.210 nan 0.000 0.408 140 A N 0.255 123.085 122.820 0.016 0.000 1.933 140 A HA -0.294 4.009 4.320 -0.028 0.000 0.218 140 A C 2.244 179.834 177.584 0.010 0.000 1.175 140 A CA 1.990 54.035 52.037 0.013 0.000 0.628 140 A CB -0.647 18.358 19.000 0.009 0.000 0.814 140 A HN 0.455 nan 8.150 nan 0.000 0.444 141 Q N 0.103 119.905 119.800 0.003 0.000 2.226 141 Q HA -0.045 4.278 4.340 -0.028 0.000 0.204 141 Q C 1.440 177.442 176.000 0.003 0.000 0.975 141 Q CA 1.617 57.419 55.803 -0.001 0.000 0.866 141 Q CB -0.566 28.166 28.738 -0.009 0.000 0.915 141 Q HN 0.642 nan 8.270 nan 0.000 0.440 142 L N -1.298 119.929 121.223 0.007 0.000 2.591 142 L HA 0.306 4.629 4.340 -0.028 0.000 0.228 142 L C 1.134 178.023 176.870 0.031 0.000 1.133 142 L CA 0.352 55.202 54.840 0.017 0.000 0.880 142 L CB -0.071 42.000 42.059 0.019 0.000 1.033 142 L HN 0.458 nan 8.230 nan 0.000 0.450 143 G N -0.231 108.585 108.800 0.027 0.000 2.132 143 G HA2 -0.017 3.926 3.960 -0.028 0.000 0.234 143 G HA3 -0.017 3.926 3.960 -0.028 0.000 0.234 143 G C 0.517 175.438 174.900 0.034 0.000 0.989 143 G CA -0.045 45.072 45.100 0.029 0.000 0.676 143 G HN 0.864 nan 8.290 nan 0.000 0.522 144 G N -1.855 106.968 108.800 0.038 0.000 2.479 144 G HA2 0.323 4.266 3.960 -0.028 0.000 0.686 144 G HA3 0.323 4.266 3.960 -0.028 0.000 0.686 144 G C -1.186 173.750 174.900 0.060 0.000 1.295 144 G CA 0.145 45.270 45.100 0.042 0.000 0.922 144 G HN 0.432 nan 8.290 nan 0.000 0.582 145 P HA -0.057 nan 4.420 nan 0.000 0.216 145 P C 2.070 179.437 177.300 0.111 0.000 1.150 145 P CA 2.345 65.496 63.100 0.084 0.000 0.843 145 P CB -0.093 31.641 31.700 0.057 0.000 0.787 146 G N -0.603 108.249 108.800 0.086 0.000 2.448 146 G HA2 -0.201 3.742 3.960 -0.028 0.000 0.219 146 G HA3 -0.201 3.742 3.960 -0.028 0.000 0.219 146 G C 1.720 176.688 174.900 0.113 0.000 1.127 146 G CA 0.845 46.002 45.100 0.095 0.000 0.766 146 G HN 0.380 nan 8.290 nan 0.000 0.552 147 G N 0.305 109.167 108.800 0.102 0.000 2.422 147 G HA2 -0.068 3.875 3.960 -0.028 0.000 0.218 147 G HA3 -0.068 3.875 3.960 -0.028 0.000 0.218 147 G C 1.687 176.673 174.900 0.143 0.000 1.140 147 G CA 1.102 46.264 45.100 0.103 0.000 0.775 147 G HN 0.326 nan 8.290 nan 0.000 0.545 148 V N 0.922 120.938 119.914 0.171 0.000 2.379 148 V HA -0.132 3.971 4.120 -0.028 0.000 0.245 148 V C 3.085 179.346 176.094 0.279 0.000 1.044 148 V CA 2.205 64.637 62.300 0.221 0.000 1.036 148 V CB -0.956 31.033 31.823 0.276 0.000 0.664 148 V HN 0.339 nan 8.190 nan 0.000 0.453 149 T N 0.807 115.567 114.554 0.343 0.000 2.746 149 T HA -0.171 4.162 4.350 -0.028 0.000 0.267 149 T C 2.109 176.923 174.700 0.191 0.000 1.039 149 T CA 1.676 63.991 62.100 0.358 0.000 1.142 149 T CB -0.462 68.567 68.868 0.269 0.000 0.866 149 T HN 0.559 nan 8.240 nan 0.000 0.444 150 A N 1.162 124.076 122.820 0.156 0.000 1.908 150 A HA -0.067 4.237 4.320 -0.028 0.000 0.218 150 A C 2.016 179.663 177.584 0.104 0.000 1.181 150 A CA 1.516 53.620 52.037 0.111 0.000 0.627 150 A CB -0.971 18.092 19.000 0.106 0.000 0.818 150 A HN 0.510 nan 8.150 nan 0.000 0.445 151 F N 1.083 121.033 119.950 0.000 0.000 2.134 151 F HA -0.030 4.486 4.527 -0.018 0.000 0.299 151 F C 2.469 178.228 175.800 -0.069 0.000 1.097 151 F CA 1.090 59.071 58.000 -0.032 0.000 1.264 151 F CB -0.582 38.391 39.000 -0.045 0.000 1.001 151 F HN 0.249 nan 8.300 nan 0.000 0.479 152 A N 1.218 123.891 122.820 -0.244 0.000 1.892 152 A HA -0.218 4.085 4.320 -0.028 0.000 0.218 152 A C 2.335 179.768 177.584 -0.252 0.000 1.188 152 A CA 1.780 53.595 52.037 -0.369 0.000 0.631 152 A CB -0.688 18.134 19.000 -0.297 0.000 0.822 152 A HN 0.373 nan 8.150 nan 0.000 0.447 153 R N -0.457 119.976 120.500 -0.110 0.000 2.096 153 R HA -0.060 4.263 4.340 -0.028 0.000 0.235 153 R C 2.355 178.584 176.300 -0.117 0.000 1.127 153 R CA 1.375 57.433 56.100 -0.069 0.000 0.968 153 R CB -1.278 29.019 30.300 -0.006 0.000 0.861 153 R HN 0.544 nan 8.270 nan 0.000 0.440 154 A N 1.675 124.399 122.820 -0.160 0.000 2.070 154 A HA -0.096 4.207 4.320 -0.028 0.000 0.220 154 A C 1.982 179.437 177.584 -0.215 0.000 1.159 154 A CA 1.263 53.210 52.037 -0.151 0.000 0.656 154 A CB -0.529 18.409 19.000 -0.104 0.000 0.800 154 A HN 0.468 nan 8.150 nan 0.000 0.453 155 I N -5.355 115.002 120.570 -0.356 0.000 3.891 155 I HA 0.540 4.693 4.170 -0.028 0.000 0.331 155 I C 1.005 177.010 176.117 -0.186 0.000 1.406 155 I CA 0.481 61.597 61.300 -0.308 0.000 1.139 155 I CB -0.028 37.685 38.000 -0.479 0.000 1.056 155 I HN 0.279 nan 8.210 nan 0.000 0.399 156 G N 1.370 110.086 108.800 -0.140 0.000 2.157 156 G HA2 -0.273 3.671 3.960 -0.028 0.000 0.248 156 G HA3 -0.273 3.671 3.960 -0.028 0.000 0.248 156 G C -0.178 174.685 174.900 -0.061 0.000 0.979 156 G CA 0.273 45.324 45.100 -0.081 0.000 0.650 156 G HN 0.574 nan 8.290 nan 0.000 0.529 157 D N 0.728 121.080 120.400 -0.079 0.000 2.396 157 D HA 0.413 5.036 4.640 -0.028 0.000 0.225 157 D C 1.047 177.360 176.300 0.020 0.000 1.121 157 D CA -0.404 53.581 54.000 -0.024 0.000 0.853 157 D CB 0.615 41.390 40.800 -0.042 0.000 1.043 157 D HN 0.216 nan 8.370 nan 0.000 0.500 158 E N 1.953 122.174 120.200 0.034 0.000 2.479 158 E HA 0.039 4.372 4.350 -0.028 0.000 0.193 158 E C 0.804 177.447 176.600 0.071 0.000 1.049 158 E CA 0.259 56.687 56.400 0.045 0.000 0.870 158 E CB 0.780 30.495 29.700 0.025 0.000 0.944 158 E HN 0.460 nan 8.360 nan 0.000 0.492 159 T N 0.164 114.780 114.554 0.103 0.000 3.045 159 T HA 0.056 4.390 4.350 -0.028 0.000 0.239 159 T C 0.562 175.352 174.700 0.150 0.000 1.008 159 T CA -0.380 61.786 62.100 0.110 0.000 1.143 159 T CB -0.082 68.850 68.868 0.107 0.000 0.894 159 T HN 0.111 nan 8.240 nan 0.000 0.451 160 F N 5.062 125.039 119.950 0.045 0.000 2.629 160 F HA 0.197 4.707 4.527 -0.028 0.000 0.369 160 F C 0.552 176.381 175.800 0.048 0.000 1.125 160 F CA -0.425 57.610 58.000 0.059 0.000 1.330 160 F CB 0.397 39.436 39.000 0.064 0.000 1.071 160 F HN 0.070 nan 8.300 nan 0.000 0.595 161 R N 6.017 126.180 120.500 -0.560 0.000 2.522 161 R HA 0.648 4.971 4.340 -0.028 0.000 0.283 161 R C -2.473 173.485 176.300 -0.571 0.000 1.074 161 R CA -1.169 54.726 56.100 -0.341 0.000 0.925 161 R CB 1.247 31.471 30.300 -0.125 0.000 1.205 161 R HN 0.659 nan 8.270 nan 0.000 0.436 162 L N 2.727 123.787 121.223 -0.271 0.000 2.305 162 L HA 0.430 4.753 4.340 -0.028 0.000 0.284 162 L C -0.310 176.543 176.870 -0.028 0.000 1.013 162 L CA 0.097 54.854 54.840 -0.137 0.000 0.819 162 L CB 1.738 43.851 42.059 0.088 0.000 1.227 162 L HN 0.827 nan 8.230 nan 0.000 0.417 163 D N 3.381 123.755 120.400 -0.044 0.000 2.473 163 D HA 0.189 4.812 4.640 -0.028 0.000 0.230 163 D C 0.279 176.576 176.300 -0.004 0.000 1.097 163 D CA 0.219 54.208 54.000 -0.019 0.000 0.861 163 D CB 1.111 41.888 40.800 -0.037 0.000 1.114 163 D HN 0.433 nan 8.370 nan 0.000 0.500 164 R N 0.282 120.779 120.500 -0.004 0.000 2.888 164 R HA 0.423 4.747 4.340 -0.028 0.000 0.264 164 R C 0.002 176.312 176.300 0.017 0.000 1.045 164 R CA -0.554 55.550 56.100 0.006 0.000 0.962 164 R CB 1.790 32.089 30.300 -0.002 0.000 1.210 164 R HN -0.067 nan 8.270 nan 0.000 0.479 165 T N -1.812 112.754 114.554 0.020 0.000 2.880 165 T HA 0.335 4.668 4.350 -0.028 0.000 0.279 165 T C 0.022 174.738 174.700 0.027 0.000 0.990 165 T CA -0.967 61.149 62.100 0.027 0.000 0.938 165 T CB 0.782 69.665 68.868 0.024 0.000 1.206 165 T HN 0.224 nan 8.240 nan 0.000 0.573 166 E N 2.098 122.317 120.200 0.032 0.000 2.331 166 E HA 0.235 4.568 4.350 -0.028 0.000 0.272 166 E C -1.620 175.000 176.600 0.032 0.000 1.036 166 E CA -2.187 54.235 56.400 0.036 0.000 0.864 166 E CB 1.278 31.006 29.700 0.046 0.000 1.035 166 E HN 0.505 nan 8.360 nan 0.000 0.408 167 P HA 0.003 nan 4.420 nan 0.000 0.267 167 P C 1.005 178.321 177.300 0.027 0.000 1.289 167 P CA 0.448 63.570 63.100 0.036 0.000 0.866 167 P CB 0.184 31.908 31.700 0.040 0.000 1.309 168 T N -0.861 113.705 114.554 0.021 0.000 2.977 168 T HA -0.141 4.192 4.350 -0.028 0.000 0.271 168 T C 1.688 176.394 174.700 0.010 0.000 1.105 168 T CA 0.958 63.067 62.100 0.016 0.000 1.116 168 T CB -1.319 67.557 68.868 0.012 0.000 0.878 168 T HN 0.098 nan 8.240 nan 0.000 0.509 169 L N -0.321 120.908 121.223 0.009 0.000 2.549 169 L HA 0.299 4.622 4.340 -0.028 0.000 0.229 169 L C 1.353 178.220 176.870 -0.006 0.000 1.158 169 L CA 1.085 55.922 54.840 -0.004 0.000 0.842 169 L CB -0.922 41.136 42.059 -0.002 0.000 0.952 169 L HN 0.066 nan 8.230 nan 0.000 0.452 170 N N -0.040 118.665 118.700 0.009 0.000 2.268 170 N HA 0.000 4.723 4.740 -0.028 0.000 0.204 170 N C 1.465 176.994 175.510 0.032 0.000 1.124 170 N CA 0.919 53.977 53.050 0.014 0.000 0.838 170 N CB 0.049 38.548 38.487 0.020 0.000 0.994 170 N HN 0.640 nan 8.380 nan 0.000 0.489 171 T N -1.221 113.352 114.554 0.033 0.000 2.803 171 T HA -0.092 4.241 4.350 -0.028 0.000 0.269 171 T C 1.333 176.104 174.700 0.119 0.000 1.052 171 T CA 1.004 63.147 62.100 0.071 0.000 1.136 171 T CB -0.283 68.616 68.868 0.052 0.000 0.864 171 T HN 0.239 nan 8.240 nan 0.000 0.467 172 A N 0.838 123.677 122.820 0.032 0.000 2.748 172 A HA -0.142 4.161 4.320 -0.028 0.000 0.297 172 A C 0.388 177.859 177.584 -0.188 0.000 1.508 172 A CA 0.702 52.727 52.037 -0.021 0.000 0.799 172 A CB -2.703 16.332 19.000 0.058 0.000 1.011 172 A HN 0.766 nan 8.150 nan 0.000 0.500 173 I N 0.471 120.902 120.570 -0.231 0.000 2.598 173 I HA 0.170 4.324 4.170 -0.028 0.000 0.284 173 I C -1.683 174.134 176.117 -0.501 0.000 1.140 173 I CA -1.695 59.306 61.300 -0.499 0.000 1.420 173 I CB 0.439 38.316 38.000 -0.206 0.000 1.387 173 I HN 0.128 nan 8.210 nan 0.000 0.553 174 P HA 0.037 nan 4.420 nan 0.000 0.265 174 P C 0.834 177.971 177.300 -0.272 0.000 1.193 174 P CA 0.609 63.462 63.100 -0.412 0.000 0.765 174 P CB 0.645 32.119 31.700 -0.377 0.000 0.823 175 G N 1.826 110.491 108.800 -0.226 0.000 2.225 175 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.254 175 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.254 175 G C 0.173 174.987 174.900 -0.144 0.000 0.988 175 G CA 0.034 45.033 45.100 -0.168 0.000 0.625 175 G HN 0.639 nan 8.290 nan 0.000 0.527 176 D N 1.382 121.688 120.400 -0.157 0.000 2.317 176 D HA 0.427 5.050 4.640 -0.028 0.000 0.252 176 D C -0.224 176.006 176.300 -0.117 0.000 1.174 176 D CA -1.590 52.336 54.000 -0.123 0.000 0.866 176 D CB 1.489 42.216 40.800 -0.122 0.000 1.127 176 D HN 0.199 nan 8.370 nan 0.000 0.467 177 P HA 0.010 nan 4.420 nan 0.000 0.236 177 P C 0.107 177.352 177.300 -0.092 0.000 1.177 177 P CA 0.075 63.121 63.100 -0.090 0.000 0.773 177 P CB 0.438 32.096 31.700 -0.070 0.000 0.878 178 R N 1.832 122.280 120.500 -0.086 0.000 2.570 178 R HA 0.025 4.348 4.340 -0.028 0.000 0.277 178 R C 0.219 176.453 176.300 -0.111 0.000 1.039 178 R CA 0.192 56.240 56.100 -0.087 0.000 1.065 178 R CB -0.390 29.871 30.300 -0.065 0.000 0.964 178 R HN 0.128 nan 8.270 nan 0.000 0.428 179 D N 0.532 120.846 120.400 -0.143 0.000 2.723 179 D HA -0.156 4.467 4.640 -0.028 0.000 0.236 179 D C -0.213 175.967 176.300 -0.199 0.000 1.138 179 D CA 1.699 55.587 54.000 -0.187 0.000 0.676 179 D CB -1.034 39.695 40.800 -0.117 0.000 1.069 179 D HN 0.744 nan 8.370 nan 0.000 0.430 180 T N -3.871 110.558 114.554 -0.208 0.000 2.907 180 T HA 0.766 5.099 4.350 -0.028 0.000 0.290 180 T C 0.003 174.629 174.700 -0.122 0.000 1.066 180 T CA -0.489 61.526 62.100 -0.141 0.000 1.012 180 T CB 3.579 72.392 68.868 -0.092 0.000 1.184 180 T HN 0.050 nan 8.240 nan 0.000 0.522 181 T N -0.022 114.552 114.554 0.033 0.000 2.671 181 T HA 0.708 5.041 4.350 -0.028 0.000 0.300 181 T C -1.107 173.755 174.700 0.269 0.000 1.238 181 T CA -0.237 61.951 62.100 0.147 0.000 1.020 181 T CB 1.371 70.384 68.868 0.241 0.000 1.503 181 T HN 1.239 nan 8.240 nan 0.000 0.497 182 T N 0.301 115.010 114.554 0.257 0.000 2.925 182 T HA 0.585 4.919 4.350 -0.028 0.000 0.285 182 T C -2.162 172.671 174.700 0.221 0.000 1.021 182 T CA -1.783 60.484 62.100 0.279 0.000 1.042 182 T CB 1.380 70.350 68.868 0.169 0.000 1.037 182 T HN 0.264 nan 8.240 nan 0.000 0.481 183 P HA -0.099 nan 4.420 nan 0.000 0.215 183 P C 1.685 178.958 177.300 -0.046 0.000 1.153 183 P CA 0.848 63.891 63.100 -0.096 0.000 0.853 183 P CB 0.085 31.703 31.700 -0.136 0.000 0.788 184 R N -0.119 120.389 120.500 0.013 0.000 2.083 184 R HA -0.143 4.180 4.340 -0.028 0.000 0.237 184 R C 2.066 178.376 176.300 0.017 0.000 1.137 184 R CA 1.889 57.994 56.100 0.008 0.000 0.951 184 R CB -0.902 29.410 30.300 0.021 0.000 0.851 184 R HN 0.078 nan 8.270 nan 0.000 0.434 185 A N 0.701 123.553 122.820 0.052 0.000 1.902 185 A HA -0.196 4.107 4.320 -0.028 0.000 0.217 185 A C 2.076 179.701 177.584 0.067 0.000 1.181 185 A CA 1.543 53.619 52.037 0.066 0.000 0.623 185 A CB -0.452 18.611 19.000 0.106 0.000 0.818 185 A HN 0.413 nan 8.150 nan 0.000 0.443 186 M N 0.038 119.687 119.600 0.083 0.000 2.229 186 M HA 0.052 4.515 4.480 -0.028 0.000 0.264 186 M C 2.098 178.401 176.300 0.005 0.000 1.063 186 M CA 1.462 56.809 55.300 0.079 0.000 1.114 186 M CB -0.558 32.111 32.600 0.114 0.000 1.387 186 M HN 0.378 nan 8.290 nan 0.000 0.420 187 A N -0.271 122.526 122.820 -0.039 0.000 1.873 187 A HA -0.189 4.114 4.320 -0.028 0.000 0.215 187 A C 2.027 179.587 177.584 -0.039 0.000 1.186 187 A CA 1.629 53.632 52.037 -0.056 0.000 0.616 187 A CB -0.718 18.239 19.000 -0.071 0.000 0.823 187 A HN 0.652 nan 8.150 nan 0.000 0.442 188 Q N -0.650 119.134 119.800 -0.026 0.000 2.050 188 Q HA -0.145 4.179 4.340 -0.028 0.000 0.202 188 Q C 2.150 178.133 176.000 -0.029 0.000 0.980 188 Q CA 1.968 57.754 55.803 -0.028 0.000 0.840 188 Q CB -0.872 27.853 28.738 -0.021 0.000 0.898 188 Q HN 0.627 nan 8.270 nan 0.000 0.424 189 T N 2.116 116.661 114.554 -0.016 0.000 2.746 189 T HA -0.117 4.216 4.350 -0.028 0.000 0.267 189 T C 1.893 176.589 174.700 -0.007 0.000 1.039 189 T CA 0.890 62.976 62.100 -0.023 0.000 1.142 189 T CB -0.279 68.576 68.868 -0.021 0.000 0.866 189 T HN 0.074 nan 8.240 nan 0.000 0.444 190 L N 1.359 122.583 121.223 0.001 0.000 2.083 190 L HA 0.018 4.341 4.340 -0.028 0.000 0.209 190 L C 2.495 179.356 176.870 -0.014 0.000 1.083 190 L CA 1.673 56.518 54.840 0.007 0.000 0.752 190 L CB -0.516 41.543 42.059 0.000 0.000 0.899 190 L HN 0.087 nan 8.230 nan 0.000 0.433 191 R N -1.263 119.214 120.500 -0.039 0.000 2.073 191 R HA -0.165 4.158 4.340 -0.028 0.000 0.234 191 R C 2.194 178.467 176.300 -0.044 0.000 1.134 191 R CA 1.496 57.561 56.100 -0.057 0.000 0.952 191 R CB -0.170 30.088 30.300 -0.070 0.000 0.850 191 R HN 0.446 nan 8.270 nan 0.000 0.433 192 Q N 0.514 120.292 119.800 -0.038 0.000 2.135 192 Q HA -0.161 4.162 4.340 -0.028 0.000 0.204 192 Q C 2.274 178.277 176.000 0.005 0.000 0.981 192 Q CA 1.332 57.115 55.803 -0.034 0.000 0.856 192 Q CB -0.165 28.549 28.738 -0.041 0.000 0.902 192 Q HN 0.441 nan 8.270 nan 0.000 0.425 193 L N 0.202 121.443 121.223 0.030 0.000 2.072 193 L HA -0.127 4.196 4.340 -0.028 0.000 0.205 193 L C 2.507 179.424 176.870 0.078 0.000 1.079 193 L CA 1.735 56.622 54.840 0.078 0.000 0.752 193 L CB -0.544 41.578 42.059 0.105 0.000 0.906 193 L HN 0.325 nan 8.230 nan 0.000 0.436 194 T N -3.835 110.753 114.554 0.057 0.000 3.040 194 T HA 0.126 4.459 4.350 -0.028 0.000 0.252 194 T C 1.579 176.324 174.700 0.075 0.000 1.064 194 T CA 0.250 62.397 62.100 0.078 0.000 1.110 194 T CB 0.134 69.047 68.868 0.075 0.000 0.921 194 T HN 0.177 nan 8.240 nan 0.000 0.480 195 L N -0.087 121.148 121.223 0.021 0.000 2.685 195 L HA 0.487 4.811 4.340 -0.028 0.000 0.235 195 L C 1.843 178.681 176.870 -0.053 0.000 1.070 195 L CA -0.014 54.827 54.840 0.003 0.000 0.888 195 L CB -0.091 41.942 42.059 -0.044 0.000 1.203 195 L HN 0.382 nan 8.230 nan 0.000 0.499 196 G N -1.223 107.527 108.800 -0.084 0.000 2.574 196 G HA2 0.146 4.089 3.960 -0.028 0.000 0.248 196 G HA3 0.146 4.089 3.960 -0.028 0.000 0.248 196 G C -0.275 174.557 174.900 -0.113 0.000 1.422 196 G CA -0.312 44.660 45.100 -0.212 0.000 1.051 196 G HN 0.328 nan 8.290 nan 0.000 0.560 197 H N -0.399 118.678 119.070 0.012 0.000 2.469 197 H HA 0.375 4.922 4.556 -0.015 0.000 0.286 197 H C 1.815 177.156 175.328 0.021 0.000 1.106 197 H CA -0.024 56.034 56.048 0.016 0.000 1.055 197 H CB 0.841 30.609 29.762 0.010 0.000 1.618 197 H HN 0.415 nan 8.280 nan 0.000 0.559 198 A N 0.686 123.574 122.820 0.115 0.000 1.969 198 A HA 0.013 4.316 4.320 -0.028 0.000 0.218 198 A C 0.798 178.467 177.584 0.142 0.000 1.169 198 A CA 0.870 52.959 52.037 0.088 0.000 0.635 198 A CB 0.055 19.084 19.000 0.049 0.000 0.810 198 A HN 0.280 nan 8.150 nan 0.000 0.445 199 L N -2.113 119.197 121.223 0.144 0.000 2.303 199 L HA 0.596 4.919 4.340 -0.028 0.000 0.266 199 L C 0.912 177.836 176.870 0.091 0.000 1.011 199 L CA -0.981 53.936 54.840 0.129 0.000 0.818 199 L CB 1.487 43.617 42.059 0.118 0.000 1.326 199 L HN 0.229 nan 8.230 nan 0.000 0.435 200 G N -0.246 108.588 108.800 0.057 0.000 2.636 200 G HA2 0.057 4.000 3.960 -0.028 0.000 0.246 200 G HA3 0.057 4.000 3.960 -0.028 0.000 0.246 200 G C 0.628 175.542 174.900 0.022 0.000 1.216 200 G CA -0.074 45.040 45.100 0.024 0.000 0.854 200 G HN 0.788 nan 8.290 nan 0.000 0.572 201 E N -0.063 120.141 120.200 0.005 0.000 2.070 201 E HA -0.195 4.138 4.350 -0.028 0.000 0.197 201 E C 2.421 179.015 176.600 -0.009 0.000 1.004 201 E CA 2.272 58.677 56.400 0.009 0.000 0.805 201 E CB -0.610 29.087 29.700 -0.005 0.000 0.744 201 E HN 0.457 nan 8.360 nan 0.000 0.451 202 T N -1.209 113.330 114.554 -0.026 0.000 2.821 202 T HA -0.133 4.200 4.350 -0.028 0.000 0.267 202 T C 1.596 176.252 174.700 -0.073 0.000 1.046 202 T CA 1.552 63.622 62.100 -0.051 0.000 1.139 202 T CB -0.131 68.706 68.868 -0.051 0.000 0.871 202 T HN 0.146 nan 8.240 nan 0.000 0.454 203 Q N 0.607 120.378 119.800 -0.048 0.000 2.079 203 Q HA 0.110 4.433 4.340 -0.028 0.000 0.200 203 Q C 2.338 178.310 176.000 -0.047 0.000 0.974 203 Q CA 1.218 56.988 55.803 -0.055 0.000 0.840 203 Q CB -0.311 28.421 28.738 -0.009 0.000 0.898 203 Q HN 0.468 nan 8.270 nan 0.000 0.430 204 R N 0.185 120.684 120.500 -0.001 0.000 2.081 204 R HA -0.123 4.200 4.340 -0.028 0.000 0.235 204 R C 2.006 178.302 176.300 -0.006 0.000 1.131 204 R CA 1.401 57.518 56.100 0.028 0.000 0.960 204 R CB -0.327 30.012 30.300 0.064 0.000 0.856 204 R HN 0.281 nan 8.270 nan 0.000 0.436 205 A N 0.581 123.376 122.820 -0.041 0.000 1.902 205 A HA -0.239 4.064 4.320 -0.028 0.000 0.217 205 A C 2.080 179.566 177.584 -0.162 0.000 1.181 205 A CA 1.620 53.613 52.037 -0.074 0.000 0.623 205 A CB -0.593 18.361 19.000 -0.078 0.000 0.818 205 A HN 0.479 nan 8.150 nan 0.000 0.443 206 Q N -0.577 119.068 119.800 -0.258 0.000 2.084 206 Q HA -0.131 4.192 4.340 -0.028 0.000 0.202 206 Q C 1.848 177.498 176.000 -0.584 0.000 0.978 206 Q CA 1.785 57.259 55.803 -0.548 0.000 0.844 206 Q CB -0.528 27.803 28.738 -0.678 0.000 0.898 206 Q HN 0.505 nan 8.270 nan 0.000 0.426 207 L N -0.605 120.477 121.223 -0.236 0.000 2.046 207 L HA -0.103 4.220 4.340 -0.028 0.000 0.208 207 L C 2.110 179.047 176.870 0.112 0.000 1.077 207 L CA 1.543 56.419 54.840 0.061 0.000 0.747 207 L CB -0.746 41.392 42.059 0.132 0.000 0.896 207 L HN 0.164 nan 8.230 nan 0.000 0.432 208 V N -0.725 119.226 119.914 0.063 0.000 2.343 208 V HA -0.303 3.800 4.120 -0.028 0.000 0.247 208 V C 2.483 178.626 176.094 0.083 0.000 1.051 208 V CA 2.207 64.585 62.300 0.129 0.000 1.036 208 V CB -0.989 30.920 31.823 0.144 0.000 0.654 208 V HN 0.549 nan 8.190 nan 0.000 0.451 209 T N -1.256 113.277 114.554 -0.034 0.000 2.684 209 T HA -0.218 4.115 4.350 -0.028 0.000 0.267 209 T C 1.584 176.338 174.700 0.090 0.000 1.036 209 T CA 1.693 63.764 62.100 -0.049 0.000 1.148 209 T CB -0.318 68.443 68.868 -0.178 0.000 0.863 209 T HN 0.505 nan 8.240 nan 0.000 0.436 210 W N 1.377 122.703 121.300 0.043 0.000 2.355 210 W HA 0.080 4.721 4.660 -0.031 0.000 0.309 210 W C 2.140 178.688 176.519 0.049 0.000 1.206 210 W CA 0.289 57.661 57.345 0.045 0.000 1.284 210 W CB -1.357 28.131 29.460 0.047 0.000 1.145 210 W HN 0.289 nan 8.180 nan 0.000 0.502 211 L N 0.187 121.594 121.223 0.305 0.000 2.046 211 L HA -0.221 4.102 4.340 -0.028 0.000 0.208 211 L C 2.391 179.366 176.870 0.175 0.000 1.077 211 L CA 1.440 56.408 54.840 0.213 0.000 0.747 211 L CB -0.886 41.298 42.059 0.209 0.000 0.896 211 L HN -0.094 nan 8.230 nan 0.000 0.432 212 K N -0.070 120.432 120.400 0.170 0.000 2.209 212 K HA -0.089 4.214 4.320 -0.028 0.000 0.204 212 K C 1.812 178.469 176.600 0.094 0.000 1.048 212 K CA 1.144 57.508 56.287 0.129 0.000 0.940 212 K CB -0.286 32.253 32.500 0.066 0.000 0.729 212 K HN 0.391 nan 8.250 nan 0.000 0.451 213 G N 1.017 109.881 108.800 0.106 0.000 3.088 213 G HA2 -0.107 3.836 3.960 -0.028 0.000 0.212 213 G HA3 -0.107 3.836 3.960 -0.028 0.000 0.212 213 G C 0.163 175.078 174.900 0.025 0.000 1.173 213 G CA -0.400 44.747 45.100 0.078 0.000 0.779 213 G HN 0.166 nan 8.290 nan 0.000 0.540 214 N N 0.970 119.689 118.700 0.031 0.000 2.356 214 N HA 0.022 4.745 4.740 -0.028 0.000 0.252 214 N C 1.720 177.180 175.510 -0.083 0.000 1.241 214 N CA 1.012 54.043 53.050 -0.031 0.000 0.861 214 N CB 1.081 39.578 38.487 0.018 0.000 1.075 214 N HN 0.061 nan 8.380 nan 0.000 0.461 215 T N -2.016 112.423 114.554 -0.192 0.000 3.044 215 T HA -0.010 4.324 4.350 -0.028 0.000 0.250 215 T C 1.202 175.851 174.700 -0.085 0.000 1.081 215 T CA 0.798 62.793 62.100 -0.175 0.000 1.040 215 T CB -0.448 68.213 68.868 -0.346 0.000 0.962 215 T HN 0.555 nan 8.240 nan 0.000 0.506 216 T N -1.791 112.727 114.554 -0.060 0.000 3.186 216 T HA 0.455 4.788 4.350 -0.028 0.000 0.257 216 T C 1.556 176.259 174.700 0.004 0.000 1.029 216 T CA 0.137 62.229 62.100 -0.014 0.000 0.916 216 T CB 0.093 68.963 68.868 0.003 0.000 1.041 216 T HN 0.361 nan 8.240 nan 0.000 0.562 217 G N 0.066 108.870 108.800 0.007 0.000 3.192 217 G HA2 0.484 4.427 3.960 -0.028 0.000 0.239 217 G HA3 0.484 4.427 3.960 -0.028 0.000 0.239 217 G C 1.387 176.297 174.900 0.017 0.000 1.084 217 G CA 0.207 45.319 45.100 0.020 0.000 0.784 217 G HN 0.557 nan 8.290 nan 0.000 0.540 218 A N 0.747 123.575 122.820 0.012 0.000 2.070 218 A HA 0.358 4.661 4.320 -0.028 0.000 0.220 218 A C 2.390 179.974 177.584 0.000 0.000 1.159 218 A CA 1.876 53.919 52.037 0.009 0.000 0.656 218 A CB -0.146 18.859 19.000 0.008 0.000 0.800 218 A HN 0.662 nan 8.150 nan 0.000 0.453 219 A N -1.277 121.542 122.820 -0.002 0.000 2.267 219 A HA 0.432 4.735 4.320 -0.028 0.000 0.213 219 A C 1.676 179.251 177.584 -0.015 0.000 1.192 219 A CA 0.874 52.905 52.037 -0.010 0.000 0.851 219 A CB -0.054 18.941 19.000 -0.008 0.000 0.881 219 A HN 0.398 nan 8.150 nan 0.000 0.494 220 S N -0.568 115.129 115.700 -0.006 0.000 3.997 220 S HA 0.320 4.773 4.470 -0.028 0.000 0.204 220 S C 1.496 176.088 174.600 -0.014 0.000 1.001 220 S CA -0.023 58.173 58.200 -0.006 0.000 1.662 220 S CB -0.485 62.723 63.200 0.014 0.000 0.765 220 S HN 0.294 nan 8.310 nan 0.000 0.681 221 I N 1.521 122.089 120.570 -0.003 0.000 2.145 221 I HA -0.246 3.907 4.170 -0.028 0.000 0.244 221 I C 2.740 178.853 176.117 -0.007 0.000 1.075 221 I CA 1.434 62.729 61.300 -0.008 0.000 1.332 221 I CB -0.289 37.714 38.000 0.006 0.000 1.033 221 I HN 0.296 nan 8.210 nan 0.000 0.410 222 R N 1.422 121.929 120.500 0.012 0.000 2.117 222 R HA -0.173 4.150 4.340 -0.028 0.000 0.243 222 R C 2.094 178.382 176.300 -0.021 0.000 1.143 222 R CA 1.813 57.924 56.100 0.017 0.000 0.968 222 R CB -0.739 29.582 30.300 0.036 0.000 0.863 222 R HN 0.423 nan 8.270 nan 0.000 0.444 223 A N -1.075 121.728 122.820 -0.030 0.000 2.067 223 A HA 0.035 4.338 4.320 -0.028 0.000 0.219 223 A C 2.041 179.579 177.584 -0.078 0.000 1.158 223 A CA 1.398 53.406 52.037 -0.048 0.000 0.661 223 A CB -0.691 18.285 19.000 -0.041 0.000 0.801 223 A HN 0.482 nan 8.150 nan 0.000 0.452 224 G N -1.085 107.663 108.800 -0.087 0.000 3.042 224 G HA2 0.389 4.332 3.960 -0.028 0.000 0.212 224 G HA3 0.389 4.332 3.960 -0.028 0.000 0.212 224 G C 0.447 175.231 174.900 -0.192 0.000 1.166 224 G CA -0.245 44.783 45.100 -0.121 0.000 0.767 224 G HN 0.370 nan 8.290 nan 0.000 0.546 225 L N 0.782 121.878 121.223 -0.212 0.000 2.379 225 L HA 0.376 4.699 4.340 -0.028 0.000 0.269 225 L C -2.141 174.434 176.870 -0.492 0.000 1.084 225 L CA -2.147 52.446 54.840 -0.411 0.000 0.802 225 L CB 1.222 43.149 42.059 -0.220 0.000 1.175 225 L HN -0.167 nan 8.230 nan 0.000 0.448 226 P HA -0.014 nan 4.420 nan 0.000 0.265 226 P C 0.746 177.850 177.300 -0.325 0.000 1.187 226 P CA -0.056 62.668 63.100 -0.627 0.000 0.766 226 P CB 0.504 31.664 31.700 -0.901 0.000 0.820 227 T N -1.054 113.417 114.554 -0.138 0.000 2.778 227 T HA -0.217 4.116 4.350 -0.028 0.000 0.269 227 T C 1.691 176.431 174.700 0.067 0.000 1.050 227 T CA 1.697 63.782 62.100 -0.025 0.000 1.137 227 T CB -1.083 67.776 68.868 -0.015 0.000 0.860 227 T HN 0.472 nan 8.240 nan 0.000 0.468 228 S N -0.586 115.186 115.700 0.119 0.000 2.447 228 S HA -0.016 4.437 4.470 -0.028 0.000 0.233 228 S C 0.439 175.254 174.600 0.359 0.000 1.006 228 S CA -0.296 58.036 58.200 0.220 0.000 0.957 228 S CB -0.771 62.573 63.200 0.239 0.000 0.773 228 S HN 0.595 nan 8.310 nan 0.000 0.507 229 W N 3.148 124.475 121.300 0.045 0.000 2.126 229 W HA 0.551 5.195 4.660 -0.027 0.000 0.346 229 W C 0.865 177.438 176.519 0.091 0.000 1.279 229 W CA -0.827 56.561 57.345 0.072 0.000 1.259 229 W CB -0.096 29.400 29.460 0.060 0.000 1.133 229 W HN 0.207 nan 8.180 nan 0.000 0.592 230 T N -0.918 113.852 114.554 0.360 0.000 2.924 230 T HA 0.949 5.282 4.350 -0.028 0.000 0.291 230 T C -0.690 174.261 174.700 0.418 0.000 1.045 230 T CA -0.714 61.564 62.100 0.297 0.000 1.015 230 T CB 2.301 71.280 68.868 0.184 0.000 1.103 230 T HN 0.864 nan 8.240 nan 0.000 0.496 231 A N 0.031 123.076 122.820 0.375 0.000 2.586 231 A HA 0.899 5.202 4.320 -0.028 0.000 0.291 231 A C -0.417 177.373 177.584 0.343 0.000 1.062 231 A CA -0.571 51.708 52.037 0.403 0.000 0.666 231 A CB 1.055 20.192 19.000 0.230 0.000 1.281 231 A HN 1.556 nan 8.150 nan 0.000 0.421 232 G N 0.192 109.194 108.800 0.337 0.000 2.542 232 G HA2 0.709 4.652 3.960 -0.028 0.000 0.311 232 G HA3 0.709 4.652 3.960 -0.028 0.000 0.311 232 G C -1.421 173.571 174.900 0.155 0.000 1.298 232 G CA 0.173 45.423 45.100 0.250 0.000 0.973 232 G HN 1.144 nan 8.290 nan 0.000 0.487 233 D N -0.303 120.171 120.400 0.123 0.000 2.639 233 D HA 0.540 5.164 4.640 -0.028 0.000 0.271 233 D C -1.453 174.901 176.300 0.090 0.000 1.254 233 D CA -0.838 53.217 54.000 0.092 0.000 0.810 233 D CB 2.494 43.338 40.800 0.073 0.000 1.351 233 D HN 0.338 nan 8.370 nan 0.000 0.427 234 K N 0.611 121.063 120.400 0.088 0.000 2.541 234 K HA 0.408 4.711 4.320 -0.028 0.000 0.250 234 K C -0.766 175.892 176.600 0.096 0.000 0.950 234 K CA -0.312 56.029 56.287 0.091 0.000 0.805 234 K CB 1.454 34.017 32.500 0.106 0.000 1.166 234 K HN 0.594 nan 8.250 nan 0.000 0.430 235 T N -0.042 114.560 114.554 0.080 0.000 2.847 235 T HA 0.807 5.140 4.350 -0.028 0.000 0.279 235 T C 0.383 175.136 174.700 0.088 0.000 0.984 235 T CA -0.634 61.515 62.100 0.082 0.000 0.988 235 T CB 1.513 70.415 68.868 0.056 0.000 1.040 235 T HN 0.565 nan 8.240 nan 0.000 0.528 236 G N -0.649 108.202 108.800 0.086 0.000 2.682 236 G HA2 0.549 4.492 3.960 -0.028 0.000 0.300 236 G HA3 0.549 4.492 3.960 -0.028 0.000 0.300 236 G C -1.375 173.554 174.900 0.048 0.000 1.391 236 G CA -0.745 44.393 45.100 0.064 0.000 0.990 236 G HN 0.843 nan 8.290 nan 0.000 0.501 237 S N -0.268 115.449 115.700 0.027 0.000 2.575 237 S HA 0.880 5.333 4.470 -0.028 0.000 0.278 237 S C 0.003 174.610 174.600 0.012 0.000 1.139 237 S CA 0.168 58.379 58.200 0.019 0.000 0.954 237 S CB 1.415 64.610 63.200 -0.008 0.000 1.054 237 S HN 1.691 nan 8.310 nan 0.000 0.483 241 Y N 0.572 120.854 120.300 -0.031 0.000 3.929 241 Y HA -0.109 4.424 4.550 -0.028 0.000 0.225 241 Y C 1.274 177.146 175.900 -0.046 0.000 1.200 241 Y CA 1.341 59.414 58.100 -0.045 0.000 1.791 241 Y CB -1.701 36.721 38.460 -0.063 0.000 1.561 241 Y HN 0.824 nan 8.280 nan 0.000 0.657 242 G N 0.072 108.893 108.800 0.036 0.000 2.321 242 G HA2 -0.336 3.607 3.960 -0.028 0.000 0.287 242 G HA3 -0.336 3.607 3.960 -0.028 0.000 0.287 242 G C 0.215 175.169 174.900 0.091 0.000 1.018 242 G CA 0.571 45.706 45.100 0.059 0.000 0.855 242 G HN 0.562 nan 8.290 nan 0.000 0.507 243 T N 1.413 116.016 114.554 0.081 0.000 2.817 243 T HA 0.452 4.785 4.350 -0.028 0.000 0.295 243 T C 0.495 175.261 174.700 0.110 0.000 0.958 243 T CA 0.989 63.136 62.100 0.079 0.000 1.157 243 T CB 0.805 69.704 68.868 0.052 0.000 0.898 243 T HN 0.317 nan 8.240 nan 0.000 0.536 244 T N 5.667 120.334 114.554 0.187 0.000 2.906 244 T HA 0.453 4.786 4.350 -0.028 0.000 0.302 244 T C -0.328 174.495 174.700 0.204 0.000 1.002 244 T CA -0.984 61.229 62.100 0.189 0.000 0.988 244 T CB 0.751 69.763 68.868 0.240 0.000 0.972 244 T HN 0.408 nan 8.240 nan 0.000 0.447 245 N N 1.967 120.762 118.700 0.158 0.000 2.380 245 N HA 0.757 5.480 4.740 -0.028 0.000 0.290 245 N C -1.466 174.157 175.510 0.189 0.000 1.236 245 N CA -0.699 52.490 53.050 0.231 0.000 0.780 245 N CB 2.206 40.817 38.487 0.207 0.000 1.438 245 N HN 0.585 nan 8.380 nan 0.000 0.491 246 D N 0.141 120.665 120.400 0.207 0.000 2.836 246 D HA 0.419 5.042 4.640 -0.028 0.000 0.215 246 D C -1.334 175.008 176.300 0.070 0.000 1.255 246 D CA -0.471 53.600 54.000 0.118 0.000 0.822 246 D CB 1.293 42.132 40.800 0.065 0.000 1.656 246 D HN 0.488 nan 8.370 nan 0.000 0.511 247 I N -0.065 120.545 120.570 0.068 0.000 2.498 247 I HA 0.985 5.138 4.170 -0.028 0.000 0.290 247 I C -1.169 174.962 176.117 0.023 0.000 1.032 247 I CA -0.762 60.547 61.300 0.015 0.000 1.073 247 I CB 1.908 39.931 38.000 0.038 0.000 1.251 247 I HN 0.414 nan 8.210 nan 0.000 0.426 248 A N 5.104 127.917 122.820 -0.011 0.000 2.556 248 A HA 0.832 5.135 4.320 -0.028 0.000 0.294 248 A C -1.392 176.149 177.584 -0.071 0.000 1.091 248 A CA -0.669 51.363 52.037 -0.008 0.000 0.704 248 A CB 2.145 21.150 19.000 0.009 0.000 1.300 248 A HN 0.568 nan 8.150 nan 0.000 0.406 249 V N 2.075 121.924 119.914 -0.109 0.000 2.384 249 V HA 0.483 4.586 4.120 -0.028 0.000 0.287 249 V C -0.559 175.258 176.094 -0.460 0.000 1.020 249 V CA -0.068 62.032 62.300 -0.334 0.000 0.850 249 V CB 0.951 32.549 31.823 -0.374 0.000 0.987 249 V HN 0.666 nan 8.190 nan 0.000 0.436 250 I N 3.822 124.075 120.570 -0.528 0.000 2.474 250 I HA 0.444 4.597 4.170 -0.028 0.000 0.294 250 I C -0.758 175.040 176.117 -0.532 0.000 1.005 250 I CA -0.397 60.715 61.300 -0.313 0.000 1.113 250 I CB 2.185 40.157 38.000 -0.047 0.000 1.289 250 I HN 0.521 nan 8.210 nan 0.000 0.436 251 W N 6.717 127.983 121.300 -0.056 0.000 2.394 251 W HA 0.341 4.989 4.660 -0.020 0.000 0.312 251 W C -2.595 173.747 176.519 -0.295 0.000 0.981 251 W CA -1.572 55.687 57.345 -0.144 0.000 1.519 251 W CB 1.164 30.574 29.460 -0.082 0.000 1.304 251 W HN 0.171 nan 8.180 nan 0.000 0.412 255 G N 3.014 111.754 108.800 -0.100 0.000 2.187 255 G HA2 -0.311 3.632 3.960 -0.028 0.000 0.261 255 G HA3 -0.311 3.632 3.960 -0.028 0.000 0.261 255 G C -0.208 174.635 174.900 -0.096 0.000 1.000 255 G CA 0.872 45.931 45.100 -0.070 0.000 0.718 255 G HN 0.530 nan 8.290 nan 0.000 0.519 256 R N -0.706 119.699 120.500 -0.158 0.000 2.837 256 R HA 0.756 5.079 4.340 -0.028 0.000 0.271 256 R C 0.365 176.583 176.300 -0.136 0.000 0.993 256 R CA -0.426 55.576 56.100 -0.162 0.000 0.931 256 R CB 1.401 31.546 30.300 -0.258 0.000 1.206 256 R HN 0.514 nan 8.270 nan 0.000 0.474 257 A N 2.557 125.310 122.820 -0.111 0.000 2.406 257 A HA 0.369 4.672 4.320 -0.028 0.000 0.243 257 A C -2.065 175.418 177.584 -0.168 0.000 1.082 257 A CA -1.084 50.898 52.037 -0.091 0.000 0.786 257 A CB -0.365 18.590 19.000 -0.075 0.000 1.029 257 A HN 0.392 nan 8.150 nan 0.000 0.495 258 P HA 0.341 nan 4.420 nan 0.000 0.272 258 P C -0.862 176.238 177.300 -0.333 0.000 1.230 258 P CA 0.166 63.015 63.100 -0.419 0.000 0.788 258 P CB 0.443 31.737 31.700 -0.677 0.000 0.949 259 L N 0.391 121.397 121.223 -0.362 0.000 2.319 259 L HA 0.645 4.968 4.340 -0.028 0.000 0.267 259 L C -0.242 176.479 176.870 -0.250 0.000 1.011 259 L CA -1.298 53.401 54.840 -0.234 0.000 0.818 259 L CB 1.976 43.945 42.059 -0.149 0.000 1.316 259 L HN 0.035 nan 8.230 nan 0.000 0.432 260 V N 2.597 122.409 119.914 -0.170 0.000 2.487 260 V HA 0.532 4.635 4.120 -0.028 0.000 0.298 260 V C -0.837 175.195 176.094 -0.104 0.000 1.028 260 V CA -0.466 61.745 62.300 -0.148 0.000 0.860 260 V CB 2.114 33.861 31.823 -0.126 0.000 0.991 260 V HN 0.455 nan 8.190 nan 0.000 0.427 261 L N 6.130 127.297 121.223 -0.093 0.000 2.436 261 L HA 0.804 5.127 4.340 -0.028 0.000 0.268 261 L C -0.998 175.807 176.870 -0.108 0.000 0.974 261 L CA -0.173 54.617 54.840 -0.083 0.000 0.826 261 L CB 2.198 44.227 42.059 -0.050 0.000 1.291 261 L HN 0.418 nan 8.230 nan 0.000 0.406 262 V N 3.001 122.818 119.914 -0.162 0.000 2.495 262 V HA 0.729 4.832 4.120 -0.028 0.000 0.298 262 V C -0.356 175.557 176.094 -0.301 0.000 1.031 262 V CA -0.241 61.887 62.300 -0.286 0.000 0.871 262 V CB 2.068 33.632 31.823 -0.432 0.000 0.988 262 V HN 0.863 nan 8.190 nan 0.000 0.432 263 T N 1.631 116.025 114.554 -0.268 0.000 2.906 263 T HA 0.675 5.008 4.350 -0.028 0.000 0.302 263 T C -1.259 173.427 174.700 -0.023 0.000 1.002 263 T CA -0.599 61.410 62.100 -0.151 0.000 0.988 263 T CB 0.813 69.648 68.868 -0.055 0.000 0.972 263 T HN 0.277 nan 8.240 nan 0.000 0.447 264 Y N 2.432 122.602 120.300 -0.215 0.000 2.429 264 Y HA 0.795 5.330 4.550 -0.025 0.000 0.342 264 Y C -0.741 175.094 175.900 -0.108 0.000 1.004 264 Y CA -2.425 55.508 58.100 -0.277 0.000 1.075 264 Y CB 1.947 39.964 38.460 -0.738 0.000 1.214 264 Y HN 0.822 nan 8.280 nan 0.000 0.455 265 F N 1.480 121.485 119.950 0.091 0.000 2.588 265 F HA 0.585 5.094 4.527 -0.030 0.000 0.314 265 F C -0.902 175.014 175.800 0.194 0.000 1.134 265 F CA -0.400 57.692 58.000 0.153 0.000 0.961 265 F CB 2.000 41.059 39.000 0.098 0.000 1.239 265 F HN 0.385 nan 8.300 nan 0.000 0.448 266 T N 4.800 119.098 114.554 -0.427 0.000 2.900 266 T HA 0.558 4.891 4.350 -0.028 0.000 0.303 266 T C -1.403 172.997 174.700 -0.499 0.000 1.142 266 T CA -0.351 61.566 62.100 -0.305 0.000 1.007 266 T CB 1.721 70.561 68.868 -0.046 0.000 1.156 266 T HN 0.750 nan 8.240 nan 0.000 0.490 267 Q N 2.335 121.989 119.800 -0.243 0.000 2.416 267 Q HA 0.419 4.742 4.340 -0.028 0.000 0.279 267 Q C -1.800 174.227 176.000 0.045 0.000 1.101 267 Q CA -2.243 53.474 55.803 -0.144 0.000 0.830 267 Q CB 1.976 30.665 28.738 -0.082 0.000 1.402 267 Q HN 0.340 nan 8.270 nan 0.000 0.445 268 P HA -0.088 nan 4.420 nan 0.000 0.225 268 P C -0.361 177.072 177.300 0.221 0.000 1.156 268 P CA 1.053 64.215 63.100 0.104 0.000 0.787 268 P CB 0.480 32.207 31.700 0.045 0.000 0.802 269 Q N -0.135 119.740 119.800 0.125 0.000 2.256 269 Q HA 0.137 4.460 4.340 -0.028 0.000 0.257 269 Q C 1.046 176.852 176.000 -0.322 0.000 0.936 269 Q CA -0.260 55.535 55.803 -0.013 0.000 0.903 269 Q CB 1.809 30.525 28.738 -0.036 0.000 1.263 269 Q HN 0.155 nan 8.270 nan 0.000 0.440 270 Q N 2.463 121.820 119.800 -0.738 0.000 2.152 270 Q HA -0.223 4.100 4.340 -0.028 0.000 0.206 270 Q C 0.854 176.511 176.000 -0.572 0.000 0.985 270 Q CA 2.130 57.172 55.803 -1.268 0.000 0.863 270 Q CB 0.246 28.470 28.738 -0.856 0.000 0.904 270 Q HN 0.619 nan 8.270 nan 0.000 0.422 271 N N -0.316 118.200 118.700 -0.308 0.000 2.313 271 N HA 0.128 4.851 4.740 -0.028 0.000 0.207 271 N C -0.543 174.903 175.510 -0.106 0.000 1.141 271 N CA 0.462 53.410 53.050 -0.170 0.000 0.830 271 N CB -0.083 38.334 38.487 -0.116 0.000 1.008 271 N HN 0.216 nan 8.380 nan 0.000 0.481 272 A N 1.025 123.783 122.820 -0.104 0.000 2.520 272 A HA 0.112 4.416 4.320 -0.028 0.000 0.235 272 A C 0.729 178.311 177.584 -0.004 0.000 1.065 272 A CA -0.423 51.596 52.037 -0.030 0.000 0.764 272 A CB -0.050 18.950 19.000 -0.000 0.000 1.002 272 A HN 0.610 nan 8.150 nan 0.000 0.502 273 E N 1.756 121.969 120.200 0.023 0.000 2.390 273 E HA 0.327 4.660 4.350 -0.028 0.000 0.261 273 E C 0.104 176.744 176.600 0.066 0.000 1.076 273 E CA 0.053 56.472 56.400 0.032 0.000 0.905 273 E CB 0.549 30.269 29.700 0.033 0.000 0.984 273 E HN 0.667 nan 8.360 nan 0.000 0.427 274 S N 2.919 118.652 115.700 0.055 0.000 2.579 274 S HA 0.217 4.670 4.470 -0.028 0.000 0.275 274 S C 0.203 174.857 174.600 0.090 0.000 1.345 274 S CA -0.793 57.457 58.200 0.082 0.000 1.031 274 S CB 0.812 64.040 63.200 0.047 0.000 0.892 274 S HN 0.553 nan 8.310 nan 0.000 0.529 275 R N 1.490 122.063 120.500 0.121 0.000 2.681 275 R HA 0.278 4.601 4.340 -0.028 0.000 0.277 275 R C 0.671 176.947 176.300 -0.040 0.000 1.563 275 R CA -0.210 55.911 56.100 0.035 0.000 1.673 275 R CB 0.110 30.427 30.300 0.029 0.000 1.258 275 R HN 0.757 nan 8.270 nan 0.000 0.650 276 R N 0.687 121.178 120.500 -0.015 0.000 2.152 276 R HA -0.126 4.197 4.340 -0.028 0.000 0.232 276 R C 1.403 177.661 176.300 -0.069 0.000 1.117 276 R CA 1.772 57.856 56.100 -0.027 0.000 0.981 276 R CB 0.168 30.464 30.300 -0.008 0.000 0.870 276 R HN 0.449 nan 8.270 nan 0.000 0.451 277 D N 0.290 120.642 120.400 -0.080 0.000 2.178 277 D HA -0.131 4.493 4.640 -0.028 0.000 0.201 277 D C 1.685 177.897 176.300 -0.147 0.000 0.980 277 D CA 1.011 54.954 54.000 -0.095 0.000 0.842 277 D CB -0.260 40.492 40.800 -0.080 0.000 0.948 277 D HN 0.075 nan 8.370 nan 0.000 0.472 278 V N 1.273 121.046 119.914 -0.235 0.000 2.427 278 V HA -0.207 3.896 4.120 -0.028 0.000 0.248 278 V C 2.811 178.751 176.094 -0.256 0.000 1.051 278 V CA 1.064 63.153 62.300 -0.352 0.000 1.048 278 V CB -0.485 30.868 31.823 -0.783 0.000 0.666 278 V HN 0.224 nan 8.190 nan 0.000 0.456 279 L N 0.113 121.224 121.223 -0.187 0.000 2.056 279 L HA -0.112 4.211 4.340 -0.028 0.000 0.207 279 L C 2.776 179.593 176.870 -0.088 0.000 1.078 279 L CA 1.525 56.303 54.840 -0.103 0.000 0.749 279 L CB -0.968 41.066 42.059 -0.041 0.000 0.901 279 L HN 0.352 nan 8.230 nan 0.000 0.433 280 A N -0.220 122.548 122.820 -0.087 0.000 1.902 280 A HA -0.193 4.111 4.320 -0.028 0.000 0.217 280 A C 2.541 180.069 177.584 -0.093 0.000 1.181 280 A CA 2.131 54.121 52.037 -0.079 0.000 0.623 280 A CB -0.616 18.340 19.000 -0.072 0.000 0.818 280 A HN 0.365 nan 8.150 nan 0.000 0.443 281 S N -0.236 115.399 115.700 -0.108 0.000 2.368 281 S HA -0.042 4.411 4.470 -0.028 0.000 0.225 281 S C 2.308 176.844 174.600 -0.107 0.000 1.030 281 S CA 1.187 59.322 58.200 -0.109 0.000 0.999 281 S CB -0.459 62.668 63.200 -0.121 0.000 0.844 281 S HN 0.801 nan 8.310 nan 0.000 0.459 282 A N 1.552 124.305 122.820 -0.112 0.000 1.902 282 A HA 0.099 4.402 4.320 -0.028 0.000 0.217 282 A C 2.354 179.891 177.584 -0.078 0.000 1.181 282 A CA 1.715 53.692 52.037 -0.100 0.000 0.623 282 A CB -1.078 17.866 19.000 -0.094 0.000 0.818 282 A HN 0.515 nan 8.150 nan 0.000 0.443 283 A N -0.363 122.414 122.820 -0.072 0.000 1.933 283 A HA -0.162 4.141 4.320 -0.028 0.000 0.218 283 A C 2.237 179.776 177.584 -0.076 0.000 1.175 283 A CA 1.768 53.770 52.037 -0.058 0.000 0.628 283 A CB -0.478 18.491 19.000 -0.052 0.000 0.814 283 A HN 0.563 nan 8.150 nan 0.000 0.444 284 R N -0.370 120.072 120.500 -0.097 0.000 2.081 284 R HA -0.062 4.261 4.340 -0.028 0.000 0.235 284 R C 1.903 178.150 176.300 -0.088 0.000 1.131 284 R CA 1.662 57.694 56.100 -0.114 0.000 0.960 284 R CB -0.391 29.842 30.300 -0.111 0.000 0.856 284 R HN 0.534 nan 8.270 nan 0.000 0.436 285 I N 0.625 121.150 120.570 -0.076 0.000 2.226 285 I HA -0.298 3.855 4.170 -0.028 0.000 0.245 285 I C 2.078 178.171 176.117 -0.040 0.000 1.100 285 I CA 0.891 62.154 61.300 -0.062 0.000 1.374 285 I CB -0.170 37.785 38.000 -0.075 0.000 1.057 285 I HN 0.230 nan 8.210 nan 0.000 0.413 286 I N 0.886 121.436 120.570 -0.033 0.000 2.179 286 I HA -0.280 3.873 4.170 -0.028 0.000 0.242 286 I C 2.813 178.949 176.117 0.032 0.000 1.088 286 I CA 1.780 63.078 61.300 -0.002 0.000 1.357 286 I CB -1.410 36.590 38.000 0.001 0.000 1.051 286 I HN 0.200 nan 8.210 nan 0.000 0.409 287 A N 0.378 123.208 122.820 0.018 0.000 1.902 287 A HA -0.196 4.107 4.320 -0.028 0.000 0.217 287 A C 2.189 179.800 177.584 0.045 0.000 1.181 287 A CA 1.432 53.502 52.037 0.055 0.000 0.623 287 A CB -0.600 18.293 19.000 -0.179 0.000 0.818 287 A HN 0.475 nan 8.150 nan 0.000 0.443 288 E N -0.809 119.382 120.200 -0.014 0.000 2.274 288 E HA -0.049 4.284 4.350 -0.028 0.000 0.194 288 E C 1.791 178.399 176.600 0.014 0.000 0.996 288 E CA 0.521 56.916 56.400 -0.008 0.000 0.840 288 E CB -0.187 29.492 29.700 -0.035 0.000 0.772 288 E HN 0.615 nan 8.360 nan 0.000 0.491 289 G N 0.435 109.246 108.800 0.018 0.000 2.880 289 G HA2 0.070 4.013 3.960 -0.028 0.000 0.209 289 G HA3 0.070 4.013 3.960 -0.028 0.000 0.209 289 G C 0.705 175.625 174.900 0.033 0.000 1.157 289 G CA -0.183 44.929 45.100 0.019 0.000 0.779 289 G HN -0.019 nan 8.290 nan 0.000 0.539 290 L N 0.000 121.258 121.223 0.058 0.000 2.949 290 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 290 L CA 0.000 54.877 54.840 0.062 0.000 0.813 290 L CB 0.000 42.123 42.059 0.106 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502