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 3bre_1_A DATA FIRST_RESID 18 DATA SEQUENCE AVMVLLVDDQ AMIGEAVRRS LASEAGIDFH FCSDPQQAVA VANQIKPTVI DATA SEQUENCE LQDLVMPGVD GLTLLAAYRG NPATRDIPII VLSTKEEPTV KSAAFAAGAN DATA SEQUENCE DYLVKLPDAI ELVARIRYHS RSYIALQQRD EAYRALRESQ QQLLETNLVL DATA SEQUENCE QRLMNSDGLT GLSNRRHFDE YLEMEWRRSL REQSQLSLLM IDVDYFKSYN DATA SEQUENCE DTFGHVAGDE ALRQVAGAIR EGCSRSSDLA ARYGGEEFAM VLPGTSPGGA DATA SEQUENCE RLLAEKVRRT VESLQISHDQ PRPGSHLTVS IGVSTLVPGG GGQTFRVLIE DATA SEQUENCE MADQALYQAK NNGRNQVGLM EQ 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.617 177.584 0.054 0.000 1.274 18 A CA 0.000 52.061 52.037 0.040 0.000 0.836 18 A CB 0.000 19.019 19.000 0.032 0.000 0.831 19 V N 1.223 121.170 119.914 0.056 0.000 2.732 19 V HA 0.628 4.751 4.120 0.005 0.000 0.297 19 V C 0.032 176.161 176.094 0.059 0.000 1.060 19 V CA 0.578 62.916 62.300 0.064 0.000 1.038 19 V CB 1.240 33.103 31.823 0.067 0.000 1.003 19 V HN 0.632 nan 8.190 nan 0.000 0.481 20 M N 5.872 125.499 119.600 0.045 0.000 2.073 20 M HA 0.476 4.960 4.480 0.005 0.000 0.261 20 M C -1.384 174.913 176.300 -0.005 0.000 0.928 20 M CA -0.039 55.278 55.300 0.028 0.000 1.006 20 M CB 1.332 33.939 32.600 0.011 0.000 1.893 20 M HN 0.289 nan 8.290 nan 0.000 0.440 21 V N 5.334 125.266 119.914 0.030 0.000 2.488 21 V HA 0.386 4.509 4.120 0.005 0.000 0.277 21 V C -0.268 175.760 176.094 -0.111 0.000 1.046 21 V CA -0.480 61.826 62.300 0.010 0.000 0.986 21 V CB 1.208 33.126 31.823 0.158 0.000 0.989 21 V HN 0.859 nan 8.190 nan 0.000 0.475 22 L N 6.692 127.823 121.223 -0.154 0.000 2.318 22 L HA 0.610 4.953 4.340 0.005 0.000 0.277 22 L C -0.809 175.974 176.870 -0.145 0.000 1.008 22 L CA -0.626 54.076 54.840 -0.229 0.000 0.846 22 L CB 1.274 43.157 42.059 -0.294 0.000 1.220 22 L HN 0.624 nan 8.230 nan 0.000 0.423 23 L N 5.940 127.109 121.223 -0.089 0.000 2.309 23 L HA 0.617 4.960 4.340 0.005 0.000 0.282 23 L C -1.117 175.834 176.870 0.135 0.000 1.036 23 L CA -0.094 54.802 54.840 0.092 0.000 0.806 23 L CB 1.846 44.079 42.059 0.290 0.000 1.220 23 L HN 0.366 nan 8.230 nan 0.000 0.429 24 V N 5.170 125.154 119.914 0.118 0.000 2.443 24 V HA 0.600 4.723 4.120 0.005 0.000 0.293 24 V C -1.044 175.133 176.094 0.139 0.000 1.021 24 V CA -0.420 61.936 62.300 0.095 0.000 0.848 24 V CB 1.406 33.270 31.823 0.068 0.000 0.998 24 V HN 0.859 nan 8.190 nan 0.000 0.424 25 D N 2.824 123.335 120.400 0.184 0.000 2.745 25 D HA 0.128 4.771 4.640 0.005 0.000 0.221 25 D C 0.139 176.548 176.300 0.181 0.000 1.237 25 D CA -0.238 53.880 54.000 0.197 0.000 0.781 25 D CB 2.528 43.485 40.800 0.262 0.000 1.575 25 D HN 0.617 nan 8.370 nan 0.000 0.482 26 D N 1.120 121.586 120.400 0.110 0.000 2.277 26 D HA -0.116 4.528 4.640 0.005 0.000 0.208 26 D C -0.035 176.347 176.300 0.137 0.000 0.962 26 D CA 0.341 54.390 54.000 0.082 0.000 0.865 26 D CB 0.386 41.212 40.800 0.043 0.000 0.939 26 D HN 0.231 nan 8.370 nan 0.000 0.510 27 Q N 0.764 120.664 119.800 0.166 0.000 2.307 27 Q HA 0.342 4.686 4.340 0.005 0.000 0.261 27 Q C 0.707 176.850 176.000 0.240 0.000 1.051 27 Q CA -0.083 55.809 55.803 0.149 0.000 0.911 27 Q CB 1.464 30.254 28.738 0.087 0.000 1.227 27 Q HN 0.231 nan 8.270 nan 0.000 0.418 28 A N 3.550 126.502 122.820 0.221 0.000 2.121 28 A HA -0.194 4.129 4.320 0.005 0.000 0.218 28 A C 1.779 179.395 177.584 0.053 0.000 1.154 28 A CA 1.484 53.680 52.037 0.266 0.000 0.679 28 A CB -0.320 18.803 19.000 0.205 0.000 0.795 28 A HN 0.843 nan 8.150 nan 0.000 0.458 29 M N -1.817 117.792 119.600 0.015 0.000 2.325 29 M HA 0.216 4.700 4.480 0.005 0.000 0.265 29 M C 1.786 178.023 176.300 -0.106 0.000 1.094 29 M CA 1.503 56.776 55.300 -0.046 0.000 1.161 29 M CB -0.477 32.111 32.600 -0.020 0.000 1.358 29 M HN 0.100 nan 8.290 nan 0.000 0.446 30 I N 1.622 122.144 120.570 -0.079 0.000 2.286 30 I HA -0.157 4.016 4.170 0.005 0.000 0.248 30 I C 2.640 178.625 176.117 -0.219 0.000 1.115 30 I CA 1.540 62.781 61.300 -0.097 0.000 1.392 30 I CB -0.932 37.053 38.000 -0.025 0.000 1.065 30 I HN 0.614 nan 8.210 nan 0.000 0.418 31 G N -0.177 108.364 108.800 -0.432 0.000 2.470 31 G HA2 -0.204 3.760 3.960 0.005 0.000 0.220 31 G HA3 -0.204 3.760 3.960 0.005 0.000 0.220 31 G C 1.614 176.099 174.900 -0.692 0.000 1.121 31 G CA 0.476 44.947 45.100 -1.050 0.000 0.766 31 G HN 0.277 nan 8.290 nan 0.000 0.553 32 E N 0.355 120.295 120.200 -0.433 0.000 2.140 32 E HA 0.129 4.482 4.350 0.005 0.000 0.191 32 E C 2.871 179.317 176.600 -0.258 0.000 0.973 32 E CA 0.680 56.902 56.400 -0.297 0.000 0.829 32 E CB -0.119 29.474 29.700 -0.178 0.000 0.781 32 E HN 0.309 nan 8.360 nan 0.000 0.466 33 A N 0.800 123.496 122.820 -0.208 0.000 2.070 33 A HA -0.097 4.226 4.320 0.005 0.000 0.220 33 A C 2.398 179.863 177.584 -0.199 0.000 1.159 33 A CA 1.058 52.997 52.037 -0.164 0.000 0.656 33 A CB -0.248 18.683 19.000 -0.115 0.000 0.800 33 A HN 0.108 nan 8.150 nan 0.000 0.453 34 V N -0.430 119.324 119.914 -0.267 0.000 2.426 34 V HA -0.126 3.997 4.120 0.005 0.000 0.242 34 V C 2.529 178.277 176.094 -0.576 0.000 1.036 34 V CA 1.737 63.850 62.300 -0.312 0.000 1.044 34 V CB -0.691 31.011 31.823 -0.202 0.000 0.688 34 V HN 0.690 nan 8.190 nan 0.000 0.462 35 R N 0.908 120.895 120.500 -0.856 0.000 2.105 35 R HA -0.122 4.221 4.340 0.005 0.000 0.239 35 R C 1.376 177.391 176.300 -0.474 0.000 1.135 35 R CA 1.373 56.873 56.100 -0.999 0.000 0.967 35 R CB -0.073 29.808 30.300 -0.698 0.000 0.861 35 R HN 0.373 nan 8.270 nan 0.000 0.442 36 R N 0.359 120.665 120.500 -0.323 0.000 4.231 36 R HA 0.075 4.418 4.340 0.005 0.000 0.250 36 R C 0.014 176.217 176.300 -0.162 0.000 1.600 36 R CA 0.434 56.416 56.100 -0.197 0.000 1.523 36 R CB 0.614 30.826 30.300 -0.147 0.000 1.422 36 R HN 0.397 nan 8.270 nan 0.000 0.759 37 S N -2.004 113.594 115.700 -0.170 0.000 1.972 37 S HA -0.018 4.455 4.470 0.005 0.000 0.236 37 S C 0.517 175.056 174.600 -0.101 0.000 0.881 37 S CA -0.372 57.758 58.200 -0.116 0.000 1.563 37 S CB 0.007 63.142 63.200 -0.109 0.000 1.099 37 S HN 0.219 nan 8.310 nan 0.000 0.505 38 L N 2.123 123.257 121.223 -0.148 0.000 2.640 38 L HA 0.685 5.028 4.340 0.005 0.000 0.230 38 L C 2.171 178.999 176.870 -0.070 0.000 1.123 38 L CA 0.834 55.619 54.840 -0.091 0.000 0.900 38 L CB 0.017 42.015 42.059 -0.102 0.000 1.146 38 L HN 0.551 nan 8.230 nan 0.000 0.484 39 A N -0.323 122.440 122.820 -0.094 0.000 1.832 39 A HA -0.114 4.210 4.320 0.005 0.000 0.214 39 A C 2.096 179.661 177.584 -0.032 0.000 1.204 39 A CA 1.426 53.425 52.037 -0.062 0.000 0.606 39 A CB -0.793 18.161 19.000 -0.077 0.000 0.849 39 A HN 0.416 nan 8.150 nan 0.000 0.445 40 S N -0.012 115.667 115.700 -0.034 0.000 2.881 40 S HA 0.078 4.551 4.470 0.005 0.000 0.228 40 S C -0.147 174.447 174.600 -0.011 0.000 0.965 40 S CA 0.154 58.342 58.200 -0.020 0.000 0.998 40 S CB -0.235 62.951 63.200 -0.023 0.000 0.795 40 S HN 0.402 nan 8.310 nan 0.000 0.518 41 E N 1.544 121.740 120.200 -0.007 0.000 2.186 41 E HA 0.589 4.943 4.350 0.005 0.000 0.255 41 E C -0.498 176.113 176.600 0.017 0.000 0.881 41 E CA -0.294 56.110 56.400 0.006 0.000 0.752 41 E CB 1.615 31.319 29.700 0.007 0.000 1.176 41 E HN 0.423 nan 8.360 nan 0.000 0.421 42 A N 0.748 123.578 122.820 0.018 0.000 2.304 42 A HA 0.635 4.958 4.320 0.005 0.000 0.271 42 A C 1.225 178.826 177.584 0.029 0.000 1.091 42 A CA 0.497 52.547 52.037 0.023 0.000 0.812 42 A CB 0.381 19.391 19.000 0.018 0.000 1.056 42 A HN 0.743 nan 8.150 nan 0.000 0.489 43 G N -0.438 108.382 108.800 0.033 0.000 2.199 43 G HA2 -0.197 3.766 3.960 0.005 0.000 0.254 43 G HA3 -0.197 3.766 3.960 0.005 0.000 0.254 43 G C 0.206 175.134 174.900 0.046 0.000 0.982 43 G CA 0.427 45.548 45.100 0.036 0.000 0.632 43 G HN 1.721 nan 8.290 nan 0.000 0.529 44 I N 1.335 121.938 120.570 0.055 0.000 2.448 44 I HA 0.412 4.585 4.170 0.005 0.000 0.281 44 I C -0.985 175.190 176.117 0.097 0.000 1.027 44 I CA -0.920 60.424 61.300 0.073 0.000 1.111 44 I CB 0.733 38.778 38.000 0.075 0.000 1.236 44 I HN -0.073 nan 8.210 nan 0.000 0.452 45 D N 6.620 127.078 120.400 0.098 0.000 2.362 45 D HA 0.201 4.844 4.640 0.005 0.000 0.242 45 D C -0.922 175.490 176.300 0.186 0.000 1.132 45 D CA 0.478 54.550 54.000 0.120 0.000 0.907 45 D CB 1.826 42.676 40.800 0.083 0.000 1.195 45 D HN 0.373 nan 8.370 nan 0.000 0.429 46 F N 1.327 121.308 119.950 0.053 0.000 2.579 46 F HA 0.393 4.923 4.527 0.005 0.000 0.324 46 F C -0.783 175.096 175.800 0.132 0.000 1.058 46 F CA -0.592 57.452 58.000 0.073 0.000 0.944 46 F CB 1.727 40.751 39.000 0.040 0.000 1.245 46 F HN 0.232 nan 8.300 nan 0.000 0.477 47 H N 4.459 122.758 119.070 -1.284 0.000 3.087 47 H HA 0.301 4.861 4.556 0.005 0.000 0.348 47 H C -2.198 172.586 175.328 -0.906 0.000 1.092 47 H CA -0.677 54.917 56.048 -0.757 0.000 1.285 47 H CB 1.577 31.124 29.762 -0.359 0.000 1.875 47 H HN 0.601 nan 8.280 nan 0.000 0.512 48 F N 5.056 124.815 119.950 -0.317 0.000 2.482 48 F HA 0.498 5.029 4.527 0.005 0.000 0.331 48 F C -1.108 174.752 175.800 0.099 0.000 1.115 48 F CA -1.032 56.929 58.000 -0.064 0.000 0.955 48 F CB 0.924 40.016 39.000 0.154 0.000 1.136 48 F HN 0.534 nan 8.300 nan 0.000 0.452 49 C N 5.079 124.152 119.300 -0.378 0.000 2.369 49 C HA 0.622 5.085 4.460 0.005 0.000 0.322 49 C C 0.680 175.247 174.990 -0.704 0.000 1.258 49 C CA -0.139 58.619 59.018 -0.434 0.000 1.487 49 C CB 0.499 28.137 27.740 -0.171 0.000 2.165 49 C HN 0.956 nan 8.230 nan 0.000 0.483 50 S N 1.997 117.312 115.700 -0.641 0.000 2.497 50 S HA 0.101 4.574 4.470 0.005 0.000 0.221 50 S C 0.175 174.664 174.600 -0.186 0.000 1.037 50 S CA 0.255 58.194 58.200 -0.435 0.000 0.920 50 S CB -0.024 62.969 63.200 -0.345 0.000 0.800 50 S HN 0.892 nan 8.310 nan 0.000 0.505 51 D N 1.843 122.149 120.400 -0.156 0.000 2.412 51 D HA 0.289 4.932 4.640 0.005 0.000 0.224 51 D C -2.198 174.060 176.300 -0.071 0.000 1.093 51 D CA -2.207 51.740 54.000 -0.088 0.000 0.850 51 D CB 1.659 42.416 40.800 -0.071 0.000 1.046 51 D HN -0.070 nan 8.370 nan 0.000 0.507 52 P HA -0.127 nan 4.420 nan 0.000 0.219 52 P C 1.172 178.445 177.300 -0.045 0.000 1.146 52 P CA 0.808 63.883 63.100 -0.041 0.000 0.808 52 P CB 0.396 32.074 31.700 -0.036 0.000 0.779 53 Q N -0.678 119.096 119.800 -0.044 0.000 2.364 53 Q HA -0.111 4.232 4.340 0.005 0.000 0.207 53 Q C 1.592 177.569 176.000 -0.038 0.000 0.970 53 Q CA 1.297 57.076 55.803 -0.041 0.000 0.888 53 Q CB -0.277 28.440 28.738 -0.035 0.000 0.951 53 Q HN 0.536 nan 8.270 nan 0.000 0.469 54 Q N -1.306 118.470 119.800 -0.039 0.000 2.280 54 Q HA 0.284 4.627 4.340 0.005 0.000 0.228 54 Q C 1.811 177.793 176.000 -0.030 0.000 0.857 54 Q CA 0.383 56.166 55.803 -0.034 0.000 0.939 54 Q CB 0.324 29.039 28.738 -0.038 0.000 1.114 54 Q HN 0.251 nan 8.270 nan 0.000 0.514 55 A N 0.981 123.788 122.820 -0.022 0.000 1.881 55 A HA -0.236 4.087 4.320 0.005 0.000 0.219 55 A C 2.219 179.853 177.584 0.084 0.000 1.215 55 A CA 2.117 54.167 52.037 0.021 0.000 0.648 55 A CB -1.038 17.999 19.000 0.061 0.000 0.832 55 A HN 0.206 nan 8.150 nan 0.000 0.455 56 V N -0.266 119.690 119.914 0.070 0.000 2.392 56 V HA -0.264 3.859 4.120 0.005 0.000 0.249 56 V C 3.003 179.125 176.094 0.047 0.000 1.059 56 V CA 2.107 64.465 62.300 0.096 0.000 1.051 56 V CB -1.480 30.335 31.823 -0.013 0.000 0.658 56 V HN 0.683 nan 8.190 nan 0.000 0.455 57 A N 0.079 122.901 122.820 0.004 0.000 1.858 57 A HA -0.154 4.169 4.320 0.005 0.000 0.216 57 A C 2.390 179.954 177.584 -0.033 0.000 1.190 57 A CA 2.054 54.083 52.037 -0.013 0.000 0.617 57 A CB -0.829 18.160 19.000 -0.018 0.000 0.827 57 A HN 0.327 nan 8.150 nan 0.000 0.443 58 V N 0.103 119.982 119.914 -0.058 0.000 2.380 58 V HA -0.307 3.816 4.120 0.005 0.000 0.251 58 V C 2.983 178.978 176.094 -0.165 0.000 1.063 58 V CA 2.056 64.277 62.300 -0.131 0.000 1.055 58 V CB -1.329 30.369 31.823 -0.209 0.000 0.657 58 V HN 0.627 nan 8.190 nan 0.000 0.455 59 A N 0.317 123.068 122.820 -0.114 0.000 1.969 59 A HA -0.175 4.148 4.320 0.005 0.000 0.218 59 A C 1.845 179.377 177.584 -0.087 0.000 1.169 59 A CA 1.914 53.871 52.037 -0.132 0.000 0.635 59 A CB -0.633 18.312 19.000 -0.091 0.000 0.810 59 A HN 0.622 nan 8.150 nan 0.000 0.445 60 N N -0.720 117.955 118.700 -0.042 0.000 2.383 60 N HA 0.043 4.787 4.740 0.005 0.000 0.192 60 N C 1.535 177.028 175.510 -0.028 0.000 1.141 60 N CA 0.312 53.347 53.050 -0.024 0.000 0.851 60 N CB 0.304 38.788 38.487 -0.005 0.000 0.976 60 N HN 0.460 nan 8.380 nan 0.000 0.465 61 Q N -0.047 119.726 119.800 -0.046 0.000 2.619 61 Q HA 0.226 4.569 4.340 0.005 0.000 0.195 61 Q C 1.904 177.884 176.000 -0.035 0.000 0.910 61 Q CA 0.290 56.074 55.803 -0.032 0.000 0.862 61 Q CB -0.050 28.672 28.738 -0.027 0.000 1.123 61 Q HN 0.415 nan 8.270 nan 0.000 0.636 62 I N -0.275 120.257 120.570 -0.064 0.000 2.700 62 I HA -0.038 4.135 4.170 0.005 0.000 0.261 62 I C -0.435 175.650 176.117 -0.052 0.000 1.219 62 I CA 0.598 61.868 61.300 -0.049 0.000 1.463 62 I CB -0.392 37.558 38.000 -0.083 0.000 1.092 62 I HN 0.117 nan 8.210 nan 0.000 0.452 63 K N 1.442 121.799 120.400 -0.071 0.000 4.405 63 K HA -0.132 4.191 4.320 0.005 0.000 0.287 63 K C -2.152 174.406 176.600 -0.069 0.000 0.905 63 K CA 0.120 56.374 56.287 -0.055 0.000 0.867 63 K CB -1.403 31.097 32.500 -0.000 0.000 1.652 63 K HN 0.465 nan 8.250 nan 0.000 0.435 64 P HA -0.005 nan 4.420 nan 0.000 0.274 64 P C 0.616 177.785 177.300 -0.218 0.000 1.246 64 P CA -0.038 62.963 63.100 -0.165 0.000 0.795 64 P CB 0.883 32.444 31.700 -0.233 0.000 1.006 65 T N -2.722 111.736 114.554 -0.159 0.000 3.040 65 T HA 0.294 4.647 4.350 0.005 0.000 0.250 65 T C 0.517 175.055 174.700 -0.270 0.000 1.058 65 T CA -0.216 61.779 62.100 -0.176 0.000 0.988 65 T CB -0.093 68.833 68.868 0.096 0.000 0.993 65 T HN 0.356 nan 8.240 nan 0.000 0.519 66 V N 0.336 120.113 119.914 -0.228 0.000 3.098 66 V HA 0.578 4.701 4.120 0.005 0.000 0.294 66 V C -2.187 173.777 176.094 -0.216 0.000 1.351 66 V CA -1.314 60.867 62.300 -0.198 0.000 0.999 66 V CB 2.285 34.068 31.823 -0.066 0.000 1.104 66 V HN 0.389 nan 8.190 nan 0.000 0.438 67 I N 6.305 126.725 120.570 -0.249 0.000 2.447 67 I HA 0.452 4.625 4.170 0.005 0.000 0.287 67 I C -0.782 175.235 176.117 -0.168 0.000 1.023 67 I CA -0.613 60.533 61.300 -0.258 0.000 1.083 67 I CB 1.949 39.680 38.000 -0.448 0.000 1.245 67 I HN 0.412 nan 8.210 nan 0.000 0.434 68 L N 6.156 127.324 121.223 -0.092 0.000 2.259 68 L HA 0.408 4.751 4.340 0.005 0.000 0.288 68 L C -0.306 176.556 176.870 -0.014 0.000 1.051 68 L CA -0.400 54.415 54.840 -0.040 0.000 0.824 68 L CB 0.899 42.969 42.059 0.019 0.000 1.206 68 L HN 0.535 nan 8.230 nan 0.000 0.429 69 Q N 2.494 122.286 119.800 -0.013 0.000 2.333 69 Q HA 0.222 4.565 4.340 0.005 0.000 0.265 69 Q C -0.839 175.171 176.000 0.017 0.000 0.989 69 Q CA -0.562 55.264 55.803 0.038 0.000 0.842 69 Q CB 1.642 30.444 28.738 0.106 0.000 1.262 69 Q HN 0.461 nan 8.270 nan 0.000 0.451 70 D N 3.368 123.787 120.400 0.033 0.000 2.383 70 D HA 0.035 4.678 4.640 0.005 0.000 0.252 70 D C 0.529 176.836 176.300 0.012 0.000 1.166 70 D CA 0.233 54.244 54.000 0.017 0.000 0.879 70 D CB 0.796 41.622 40.800 0.043 0.000 1.164 70 D HN 0.781 nan 8.370 nan 0.000 0.462 71 L N 2.772 123.995 121.223 -0.000 0.000 2.056 71 L HA -0.018 4.325 4.340 0.005 0.000 0.207 71 L C 0.547 177.425 176.870 0.014 0.000 1.078 71 L CA 0.646 55.494 54.840 0.013 0.000 0.749 71 L CB -0.027 42.050 42.059 0.030 0.000 0.901 71 L HN 0.303 nan 8.230 nan 0.000 0.433 72 V N 0.857 120.779 119.914 0.015 0.000 2.350 72 V HA 0.362 4.485 4.120 0.005 0.000 0.285 72 V C -0.078 176.025 176.094 0.014 0.000 1.014 72 V CA -0.076 62.233 62.300 0.014 0.000 0.831 72 V CB 1.383 33.217 31.823 0.018 0.000 1.000 72 V HN 0.159 nan 8.190 nan 0.000 0.433 73 M N 5.554 125.160 119.600 0.009 0.000 2.691 73 M HA 0.591 5.074 4.480 0.005 0.000 0.293 73 M C -2.867 173.435 176.300 0.003 0.000 1.259 73 M CA -1.858 53.447 55.300 0.009 0.000 0.827 73 M CB 2.650 35.253 32.600 0.006 0.000 1.753 73 M HN 0.248 nan 8.290 nan 0.000 0.465 74 P HA 0.306 nan 4.420 nan 0.000 0.282 74 P C 0.505 177.800 177.300 -0.008 0.000 1.262 74 P CA 0.480 63.579 63.100 -0.001 0.000 0.773 74 P CB 0.771 32.471 31.700 0.001 0.000 0.879 75 G N 2.183 110.977 108.800 -0.010 0.000 2.336 75 G HA2 -0.173 3.790 3.960 0.005 0.000 0.233 75 G HA3 -0.173 3.790 3.960 0.005 0.000 0.233 75 G C -0.053 174.834 174.900 -0.021 0.000 1.053 75 G CA 0.190 45.281 45.100 -0.015 0.000 0.625 75 G HN 0.797 nan 8.290 nan 0.000 0.511 76 V N -1.038 118.863 119.914 -0.022 0.000 2.932 76 V HA 0.726 4.849 4.120 0.005 0.000 0.307 76 V C -0.917 175.161 176.094 -0.026 0.000 1.147 76 V CA -0.623 61.658 62.300 -0.031 0.000 0.951 76 V CB 2.028 33.823 31.823 -0.046 0.000 1.031 76 V HN 0.619 nan 8.190 nan 0.000 0.426 77 D N 2.322 122.705 120.400 -0.028 0.000 2.253 77 D HA 0.323 4.966 4.640 0.005 0.000 0.249 77 D C 1.176 177.458 176.300 -0.031 0.000 1.049 77 D CA 0.075 54.064 54.000 -0.019 0.000 0.929 77 D CB 2.197 42.989 40.800 -0.013 0.000 1.176 77 D HN 0.828 nan 8.370 nan 0.000 0.437 78 G N 0.737 109.528 108.800 -0.016 0.000 2.479 78 G HA2 -0.169 3.794 3.960 0.005 0.000 0.220 78 G HA3 -0.169 3.794 3.960 0.005 0.000 0.220 78 G C 1.467 176.348 174.900 -0.033 0.000 1.115 78 G CA 0.243 45.333 45.100 -0.016 0.000 0.757 78 G HN 0.512 nan 8.290 nan 0.000 0.560 79 L N 0.876 122.080 121.223 -0.030 0.000 2.341 79 L HA 0.031 4.374 4.340 0.005 0.000 0.214 79 L C 3.089 179.919 176.870 -0.067 0.000 1.115 79 L CA 1.359 56.177 54.840 -0.037 0.000 0.820 79 L CB -0.304 41.745 42.059 -0.017 0.000 0.944 79 L HN 0.393 nan 8.230 nan 0.000 0.452 80 T N -2.888 111.618 114.554 -0.080 0.000 3.043 80 T HA 0.005 4.358 4.350 0.005 0.000 0.263 80 T C 1.746 176.340 174.700 -0.177 0.000 1.094 80 T CA 0.390 62.429 62.100 -0.101 0.000 1.127 80 T CB -0.036 68.784 68.868 -0.079 0.000 0.905 80 T HN 0.204 nan 8.240 nan 0.000 0.490 81 L N -0.094 120.991 121.223 -0.231 0.000 2.179 81 L HA 0.203 4.546 4.340 0.005 0.000 0.208 81 L C 2.466 178.932 176.870 -0.675 0.000 1.096 81 L CA 0.431 54.985 54.840 -0.476 0.000 0.779 81 L CB -0.463 41.350 42.059 -0.410 0.000 0.922 81 L HN 0.273 nan 8.230 nan 0.000 0.443 82 L N 0.572 121.626 121.223 -0.281 0.000 2.131 82 L HA -0.104 4.239 4.340 0.005 0.000 0.210 82 L C 2.475 179.289 176.870 -0.093 0.000 1.092 82 L CA 1.976 56.766 54.840 -0.083 0.000 0.759 82 L CB -0.715 41.342 42.059 -0.003 0.000 0.903 82 L HN 0.117 nan 8.230 nan 0.000 0.435 83 A N -0.892 121.851 122.820 -0.128 0.000 2.067 83 A HA 0.163 4.487 4.320 0.005 0.000 0.217 83 A C 2.381 179.900 177.584 -0.108 0.000 1.156 83 A CA 1.193 53.179 52.037 -0.086 0.000 0.683 83 A CB -0.766 18.190 19.000 -0.072 0.000 0.808 83 A HN 0.546 nan 8.150 nan 0.000 0.455 84 A N -0.891 121.798 122.820 -0.217 0.000 1.874 84 A HA 0.058 4.382 4.320 0.005 0.000 0.214 84 A C 1.985 179.503 177.584 -0.111 0.000 1.189 84 A CA 1.274 53.188 52.037 -0.206 0.000 0.615 84 A CB -0.788 18.022 19.000 -0.317 0.000 0.830 84 A HN 0.490 nan 8.150 nan 0.000 0.443 85 Y N 0.220 120.493 120.300 -0.045 0.000 2.256 85 Y HA -0.114 4.439 4.550 0.005 0.000 0.288 85 Y C 2.243 178.119 175.900 -0.040 0.000 1.155 85 Y CA 1.143 59.212 58.100 -0.052 0.000 1.203 85 Y CB -0.290 38.129 38.460 -0.069 0.000 0.980 85 Y HN 0.168 nan 8.280 nan 0.000 0.530 86 R N -0.133 120.430 120.500 0.104 0.000 2.310 86 R HA 0.141 4.484 4.340 0.005 0.000 0.202 86 R C 2.042 178.361 176.300 0.031 0.000 0.933 86 R CA 0.636 56.770 56.100 0.058 0.000 1.054 86 R CB -0.715 29.608 30.300 0.040 0.000 0.985 86 R HN 0.428 nan 8.270 nan 0.000 0.489 87 G N 1.308 110.120 108.800 0.020 0.000 2.539 87 G HA2 -0.098 3.865 3.960 0.005 0.000 0.215 87 G HA3 -0.098 3.865 3.960 0.005 0.000 0.215 87 G C 0.453 175.362 174.900 0.014 0.000 1.141 87 G CA -0.152 44.952 45.100 0.007 0.000 0.806 87 G HN 0.297 nan 8.290 nan 0.000 0.533 88 N N 0.262 118.977 118.700 0.025 0.000 2.314 88 N HA 0.315 5.058 4.740 0.005 0.000 0.304 88 N C -2.686 172.843 175.510 0.031 0.000 1.073 88 N CA -1.847 51.218 53.050 0.024 0.000 0.822 88 N CB 2.360 40.860 38.487 0.022 0.000 1.280 88 N HN -0.253 nan 8.380 nan 0.000 0.489 89 P HA -0.106 nan 4.420 nan 0.000 0.218 89 P C 1.277 178.600 177.300 0.039 0.000 1.148 89 P CA 1.746 64.865 63.100 0.032 0.000 0.822 89 P CB 0.120 31.834 31.700 0.025 0.000 0.784 90 A N -0.533 122.306 122.820 0.031 0.000 1.986 90 A HA -0.200 4.123 4.320 0.005 0.000 0.220 90 A C 1.970 179.571 177.584 0.029 0.000 1.171 90 A CA 2.702 54.757 52.037 0.030 0.000 0.640 90 A CB -1.570 17.441 19.000 0.019 0.000 0.811 90 A HN 0.383 nan 8.150 nan 0.000 0.451 91 T N -4.060 110.510 114.554 0.026 0.000 3.130 91 T HA 0.140 4.493 4.350 0.005 0.000 0.288 91 T C 1.344 176.051 174.700 0.013 0.000 0.936 91 T CA 0.354 62.450 62.100 -0.005 0.000 0.897 91 T CB -0.231 68.627 68.868 -0.017 0.000 1.178 91 T HN 0.645 nan 8.240 nan 0.000 0.543 92 R N 1.449 121.976 120.500 0.043 0.000 2.249 92 R HA -0.012 4.331 4.340 0.005 0.000 0.230 92 R C 0.692 177.021 176.300 0.049 0.000 1.121 92 R CA 1.533 57.662 56.100 0.049 0.000 0.997 92 R CB -0.462 29.864 30.300 0.044 0.000 0.867 92 R HN 0.233 nan 8.270 nan 0.000 0.465 93 D N 0.703 121.146 120.400 0.070 0.000 2.407 93 D HA 0.197 4.841 4.640 0.005 0.000 0.208 93 D C 0.411 176.757 176.300 0.078 0.000 1.083 93 D CA -0.037 54.038 54.000 0.125 0.000 0.844 93 D CB 0.346 41.273 40.800 0.212 0.000 0.967 93 D HN 0.201 nan 8.370 nan 0.000 0.506 94 I N 4.330 124.814 120.570 -0.143 0.000 2.598 94 I HA 0.034 4.208 4.170 0.005 0.000 0.284 94 I C -1.954 173.992 176.117 -0.286 0.000 1.140 94 I CA -1.264 59.741 61.300 -0.492 0.000 1.420 94 I CB 0.456 38.144 38.000 -0.520 0.000 1.387 94 I HN -0.257 nan 8.210 nan 0.000 0.553 95 P HA 0.185 nan 4.420 nan 0.000 0.276 95 P C -0.753 176.409 177.300 -0.231 0.000 1.230 95 P CA -0.053 62.955 63.100 -0.154 0.000 0.776 95 P CB 1.519 33.188 31.700 -0.051 0.000 0.888 96 I N 2.787 123.235 120.570 -0.203 0.000 2.509 96 I HA 0.467 4.640 4.170 0.005 0.000 0.293 96 I C -1.018 174.966 176.117 -0.220 0.000 1.020 96 I CA -1.688 59.488 61.300 -0.206 0.000 1.088 96 I CB 1.550 39.473 38.000 -0.129 0.000 1.267 96 I HN 0.159 nan 8.210 nan 0.000 0.430 97 I N 8.338 128.785 120.570 -0.205 0.000 2.330 97 I HA 0.236 4.409 4.170 0.005 0.000 0.286 97 I C 0.056 176.102 176.117 -0.118 0.000 1.025 97 I CA -0.957 60.239 61.300 -0.174 0.000 1.197 97 I CB 1.503 39.415 38.000 -0.148 0.000 1.358 97 I HN 0.446 nan 8.210 nan 0.000 0.467 98 V N 5.929 125.772 119.914 -0.118 0.000 2.614 98 V HA 0.416 4.540 4.120 0.005 0.000 0.291 98 V C -0.185 175.795 176.094 -0.191 0.000 1.049 98 V CA -0.405 61.834 62.300 -0.100 0.000 1.038 98 V CB 1.031 32.826 31.823 -0.046 0.000 0.980 98 V HN 0.503 nan 8.190 nan 0.000 0.481 99 L N 5.892 127.021 121.223 -0.157 0.000 2.287 99 L HA 0.656 4.999 4.340 0.005 0.000 0.287 99 L C 0.494 177.244 176.870 -0.201 0.000 1.022 99 L CA -0.151 54.570 54.840 -0.198 0.000 0.814 99 L CB 1.719 43.722 42.059 -0.093 0.000 1.217 99 L HN 1.020 nan 8.230 nan 0.000 0.420 100 S N 0.246 115.757 115.700 -0.314 0.000 2.704 100 S HA 0.512 4.985 4.470 0.005 0.000 0.305 100 S C 0.248 174.790 174.600 -0.097 0.000 1.107 100 S CA -0.047 58.048 58.200 -0.174 0.000 0.993 100 S CB 2.252 65.357 63.200 -0.158 0.000 1.110 100 S HN 0.608 nan 8.310 nan 0.000 0.534 101 T N 0.054 114.592 114.554 -0.026 0.000 3.146 101 T HA 0.276 4.630 4.350 0.005 0.000 0.235 101 T C -0.154 174.556 174.700 0.017 0.000 0.985 101 T CA 0.279 62.375 62.100 -0.007 0.000 1.265 101 T CB -0.328 68.543 68.868 0.005 0.000 0.946 101 T HN 0.495 nan 8.240 nan 0.000 0.418 102 K N 3.916 124.338 120.400 0.037 0.000 2.273 102 K HA 0.185 4.508 4.320 0.005 0.000 0.287 102 K C -0.163 176.493 176.600 0.092 0.000 1.089 102 K CA -0.155 56.163 56.287 0.052 0.000 0.909 102 K CB 0.778 33.305 32.500 0.045 0.000 1.123 102 K HN 0.739 nan 8.250 nan 0.000 0.473 103 E N 2.645 122.910 120.200 0.108 0.000 1.939 103 E HA -0.015 4.338 4.350 0.005 0.000 0.259 103 E C -1.025 175.661 176.600 0.143 0.000 1.259 103 E CA 0.215 56.727 56.400 0.186 0.000 0.971 103 E CB -0.173 29.634 29.700 0.178 0.000 1.055 103 E HN 0.319 nan 8.360 nan 0.000 0.420 104 E N 5.181 125.470 120.200 0.148 0.000 2.070 104 E HA 0.106 4.460 4.350 0.005 0.000 0.261 104 E C -1.794 174.827 176.600 0.035 0.000 0.926 104 E CA -2.349 54.098 56.400 0.079 0.000 0.760 104 E CB 1.089 30.831 29.700 0.070 0.000 1.133 104 E HN 0.484 nan 8.360 nan 0.000 0.420 105 P HA -0.156 nan 4.420 nan 0.000 0.240 105 P C 0.481 177.755 177.300 -0.043 0.000 1.186 105 P CA 0.943 64.015 63.100 -0.047 0.000 0.755 105 P CB 0.304 31.987 31.700 -0.028 0.000 0.870 106 T N -1.335 113.209 114.554 -0.016 0.000 3.033 106 T HA 0.030 4.384 4.350 0.005 0.000 0.248 106 T C 1.870 176.568 174.700 -0.004 0.000 1.040 106 T CA 0.523 62.619 62.100 -0.007 0.000 1.133 106 T CB -0.324 68.546 68.868 0.005 0.000 0.895 106 T HN -0.077 nan 8.240 nan 0.000 0.465 107 V N 1.857 121.774 119.914 0.005 0.000 2.488 107 V HA -0.044 4.080 4.120 0.005 0.000 0.246 107 V C 2.475 178.560 176.094 -0.015 0.000 1.046 107 V CA 1.287 63.601 62.300 0.024 0.000 1.053 107 V CB -0.521 31.345 31.823 0.070 0.000 0.679 107 V HN 0.381 nan 8.190 nan 0.000 0.458 108 K N 0.607 120.925 120.400 -0.137 0.000 2.001 108 K HA -0.273 4.051 4.320 0.005 0.000 0.214 108 K C 2.530 179.096 176.600 -0.057 0.000 1.050 108 K CA 2.100 58.121 56.287 -0.443 0.000 0.934 108 K CB -0.468 31.618 32.500 -0.690 0.000 0.718 108 K HN 0.395 nan 8.250 nan 0.000 0.443 109 S N -0.217 115.475 115.700 -0.013 0.000 2.387 109 S HA -0.177 4.296 4.470 0.005 0.000 0.230 109 S C 1.932 176.594 174.600 0.102 0.000 1.035 109 S CA 1.492 59.730 58.200 0.064 0.000 1.014 109 S CB -0.355 62.845 63.200 0.000 0.000 0.836 109 S HN 0.489 nan 8.310 nan 0.000 0.466 110 A N 0.818 123.667 122.820 0.050 0.000 2.014 110 A HA 0.390 4.713 4.320 0.005 0.000 0.218 110 A C 2.405 180.012 177.584 0.039 0.000 1.163 110 A CA 1.499 53.561 52.037 0.043 0.000 0.652 110 A CB -1.131 17.884 19.000 0.025 0.000 0.808 110 A HN 0.745 nan 8.150 nan 0.000 0.449 111 A N -0.594 122.236 122.820 0.016 0.000 1.858 111 A HA -0.000 4.323 4.320 0.005 0.000 0.216 111 A C 1.915 179.433 177.584 -0.109 0.000 1.190 111 A CA 1.464 53.465 52.037 -0.061 0.000 0.617 111 A CB -0.829 18.111 19.000 -0.100 0.000 0.827 111 A HN 0.454 nan 8.150 nan 0.000 0.443 112 F N 0.341 120.293 119.950 0.004 0.000 2.161 112 F HA -0.151 4.379 4.527 0.005 0.000 0.300 112 F C 2.793 178.600 175.800 0.011 0.000 1.089 112 F CA 1.142 59.149 58.000 0.012 0.000 1.282 112 F CB -0.393 38.603 39.000 -0.007 0.000 1.010 112 F HN 0.263 nan 8.300 nan 0.000 0.485 113 A N -0.116 122.806 122.820 0.170 0.000 1.972 113 A HA -0.036 4.287 4.320 0.005 0.000 0.219 113 A C 2.237 179.857 177.584 0.060 0.000 1.169 113 A CA 1.502 53.598 52.037 0.098 0.000 0.635 113 A CB -1.134 17.907 19.000 0.068 0.000 0.810 113 A HN 0.285 nan 8.150 nan 0.000 0.446 114 A N -1.989 120.853 122.820 0.037 0.000 2.235 114 A HA 0.404 4.728 4.320 0.005 0.000 0.208 114 A C 1.757 179.348 177.584 0.012 0.000 1.172 114 A CA 1.249 53.295 52.037 0.015 0.000 0.786 114 A CB -0.855 18.144 19.000 -0.002 0.000 0.804 114 A HN 1.847 nan 8.150 nan 0.000 0.479 115 G N -2.117 106.698 108.800 0.025 0.000 2.176 115 G HA2 0.116 4.080 3.960 0.005 0.000 0.232 115 G HA3 0.116 4.080 3.960 0.005 0.000 0.232 115 G C 0.503 175.395 174.900 -0.012 0.000 0.986 115 G CA 0.140 45.256 45.100 0.027 0.000 0.643 115 G HN 1.625 nan 8.290 nan 0.000 0.522 116 A N 0.205 122.969 122.820 -0.093 0.000 2.561 116 A HA 0.459 4.782 4.320 0.005 0.000 0.234 116 A C 1.293 178.768 177.584 -0.181 0.000 1.055 116 A CA 1.105 53.025 52.037 -0.195 0.000 0.756 116 A CB 0.167 18.948 19.000 -0.366 0.000 0.986 116 A HN 0.382 nan 8.150 nan 0.000 0.505 117 N N 0.281 118.904 118.700 -0.129 0.000 2.356 117 N HA 0.061 4.804 4.740 0.005 0.000 0.178 117 N C -0.464 175.085 175.510 0.064 0.000 1.075 117 N CA 0.548 53.596 53.050 -0.002 0.000 0.889 117 N CB 0.348 38.816 38.487 -0.033 0.000 0.999 117 N HN 0.761 nan 8.380 nan 0.000 0.464 118 D N -1.244 119.099 120.400 -0.095 0.000 2.653 118 D HA 0.227 4.870 4.640 0.005 0.000 0.258 118 D C -1.876 174.416 176.300 -0.014 0.000 1.252 118 D CA -0.505 53.536 54.000 0.068 0.000 0.777 118 D CB 1.641 42.499 40.800 0.097 0.000 1.339 118 D HN -0.125 nan 8.370 nan 0.000 0.422 119 Y N 1.674 121.982 120.300 0.014 0.000 2.354 119 Y HA 0.603 5.156 4.550 0.005 0.000 0.330 119 Y C -1.604 174.336 175.900 0.067 0.000 1.011 119 Y CA -0.590 57.506 58.100 -0.007 0.000 1.099 119 Y CB 0.987 39.483 38.460 0.060 0.000 1.179 119 Y HN 0.284 nan 8.280 nan 0.000 0.442 120 L N 6.986 127.996 121.223 -0.356 0.000 2.410 120 L HA 0.486 4.829 4.340 0.005 0.000 0.270 120 L C -0.922 175.742 176.870 -0.343 0.000 0.983 120 L CA -1.462 53.245 54.840 -0.221 0.000 0.822 120 L CB 2.134 44.140 42.059 -0.088 0.000 1.285 120 L HN 0.371 nan 8.230 nan 0.000 0.409 121 V N 3.269 123.072 119.914 -0.186 0.000 2.403 121 V HA 0.011 4.134 4.120 0.005 0.000 0.265 121 V C 0.717 176.758 176.094 -0.088 0.000 1.034 121 V CA -0.393 61.832 62.300 -0.126 0.000 1.036 121 V CB 0.073 31.890 31.823 -0.010 0.000 1.032 121 V HN 0.683 nan 8.190 nan 0.000 0.478 122 K N 5.634 125.973 120.400 -0.102 0.000 2.359 122 K HA -0.160 4.163 4.320 0.005 0.000 0.242 122 K C 0.006 176.580 176.600 -0.044 0.000 1.098 122 K CA 0.475 56.722 56.287 -0.066 0.000 1.164 122 K CB -0.462 32.010 32.500 -0.047 0.000 0.720 122 K HN 0.619 nan 8.250 nan 0.000 0.500 123 L N 2.074 123.272 121.223 -0.042 0.000 3.181 123 L HA -0.228 4.115 4.340 0.005 0.000 0.603 123 L C -1.517 175.338 176.870 -0.025 0.000 1.006 123 L CA -0.473 54.347 54.840 -0.034 0.000 1.280 123 L CB -1.086 40.949 42.059 -0.040 0.000 1.439 123 L HN 0.651 nan 8.230 nan 0.000 0.722 124 P HA 0.320 nan 4.420 nan 0.000 0.304 124 P C -0.655 176.639 177.300 -0.010 0.000 1.310 124 P CA -0.651 62.445 63.100 -0.008 0.000 0.796 124 P CB 0.716 32.418 31.700 0.003 0.000 1.297 125 D N -0.534 119.862 120.400 -0.006 0.000 2.548 125 D HA -0.014 4.630 4.640 0.005 0.000 0.231 125 D C 1.399 177.693 176.300 -0.010 0.000 1.142 125 D CA 0.360 54.354 54.000 -0.009 0.000 0.866 125 D CB 0.592 41.389 40.800 -0.005 0.000 1.190 125 D HN 0.401 nan 8.370 nan 0.000 0.469 126 A N 3.078 125.888 122.820 -0.017 0.000 1.940 126 A HA -0.195 4.129 4.320 0.005 0.000 0.219 126 A C 2.225 179.804 177.584 -0.008 0.000 1.176 126 A CA 0.984 53.010 52.037 -0.020 0.000 0.631 126 A CB -0.473 18.510 19.000 -0.029 0.000 0.814 126 A HN 0.682 nan 8.150 nan 0.000 0.446 127 I N -0.877 119.690 120.570 -0.005 0.000 2.286 127 I HA -0.249 3.924 4.170 0.005 0.000 0.248 127 I C 2.624 178.745 176.117 0.007 0.000 1.115 127 I CA 1.795 63.095 61.300 0.000 0.000 1.392 127 I CB -0.202 37.797 38.000 -0.002 0.000 1.065 127 I HN 0.526 nan 8.210 nan 0.000 0.418 128 E N 0.731 120.936 120.200 0.007 0.000 2.076 128 E HA -0.226 4.127 4.350 0.005 0.000 0.190 128 E C 2.236 178.853 176.600 0.029 0.000 0.979 128 E CA 0.779 57.188 56.400 0.015 0.000 0.807 128 E CB 0.085 29.793 29.700 0.013 0.000 0.761 128 E HN 0.286 nan 8.360 nan 0.000 0.454 129 L N 0.896 122.133 121.223 0.023 0.000 2.083 129 L HA -0.148 4.195 4.340 0.005 0.000 0.209 129 L C 2.425 179.324 176.870 0.048 0.000 1.083 129 L CA 1.592 56.451 54.840 0.033 0.000 0.752 129 L CB -0.302 41.763 42.059 0.011 0.000 0.899 129 L HN 0.195 nan 8.230 nan 0.000 0.433 130 V N -3.427 116.509 119.914 0.037 0.000 2.951 130 V HA 0.124 4.248 4.120 0.005 0.000 0.255 130 V C 2.324 178.455 176.094 0.062 0.000 1.088 130 V CA 1.058 63.386 62.300 0.047 0.000 1.109 130 V CB -1.136 30.705 31.823 0.029 0.000 0.724 130 V HN 0.338 nan 8.190 nan 0.000 0.471 131 A N 0.822 123.673 122.820 0.053 0.000 1.929 131 A HA -0.019 4.304 4.320 0.005 0.000 0.216 131 A C 2.414 180.051 177.584 0.088 0.000 1.176 131 A CA 1.545 53.615 52.037 0.055 0.000 0.628 131 A CB -0.460 18.554 19.000 0.023 0.000 0.816 131 A HN 0.549 nan 8.150 nan 0.000 0.444 132 R N -0.636 119.928 120.500 0.107 0.000 2.119 132 R HA 0.129 4.472 4.340 0.005 0.000 0.222 132 R C 1.879 178.351 176.300 0.287 0.000 1.088 132 R CA 1.120 57.331 56.100 0.186 0.000 0.984 132 R CB -0.334 30.095 30.300 0.215 0.000 0.884 132 R HN 0.526 nan 8.270 nan 0.000 0.447 133 I N 0.379 121.066 120.570 0.195 0.000 2.226 133 I HA -0.269 3.904 4.170 0.005 0.000 0.245 133 I C 2.363 178.574 176.117 0.157 0.000 1.100 133 I CA 1.405 62.810 61.300 0.175 0.000 1.374 133 I CB -0.152 37.917 38.000 0.116 0.000 1.057 133 I HN 0.140 nan 8.210 nan 0.000 0.413 134 R N -0.579 119.999 120.500 0.130 0.000 2.075 134 R HA -0.163 4.180 4.340 0.005 0.000 0.226 134 R C 2.381 178.741 176.300 0.100 0.000 1.114 134 R CA 1.225 57.387 56.100 0.104 0.000 0.972 134 R CB -0.428 29.924 30.300 0.086 0.000 0.869 134 R HN 0.280 nan 8.270 nan 0.000 0.437 135 Y N 1.027 121.315 120.300 -0.020 0.000 2.128 135 Y HA -0.281 4.272 4.550 0.006 0.000 0.284 135 Y C 1.930 177.767 175.900 -0.105 0.000 1.154 135 Y CA 1.932 59.976 58.100 -0.095 0.000 1.149 135 Y CB -0.332 38.014 38.460 -0.190 0.000 0.976 135 Y HN 0.147 nan 8.280 nan 0.000 0.505 136 H N -1.392 117.705 119.070 0.045 0.000 2.357 136 H HA -0.111 4.448 4.556 0.005 0.000 0.301 136 H C 2.465 177.775 175.328 -0.029 0.000 1.082 136 H CA 1.638 57.669 56.048 -0.029 0.000 1.342 136 H CB -0.179 29.616 29.762 0.054 0.000 1.389 136 H HN 0.237 nan 8.280 nan 0.000 0.511 137 S N 0.092 115.867 115.700 0.124 0.000 2.359 137 S HA -0.209 4.264 4.470 0.005 0.000 0.224 137 S C 2.075 176.728 174.600 0.088 0.000 1.035 137 S CA 1.400 59.675 58.200 0.125 0.000 1.018 137 S CB -0.171 63.088 63.200 0.100 0.000 0.876 137 S HN 0.376 nan 8.310 nan 0.000 0.448 138 R N 0.992 121.486 120.500 -0.009 0.000 2.081 138 R HA -0.091 4.252 4.340 0.005 0.000 0.235 138 R C 2.526 178.762 176.300 -0.107 0.000 1.131 138 R CA 1.683 57.748 56.100 -0.059 0.000 0.960 138 R CB -0.518 29.732 30.300 -0.083 0.000 0.856 138 R HN 0.382 nan 8.270 nan 0.000 0.436 139 S N -0.445 115.142 115.700 -0.188 0.000 2.356 139 S HA -0.238 4.235 4.470 0.005 0.000 0.223 139 S C 1.869 176.446 174.600 -0.038 0.000 1.032 139 S CA 1.328 59.421 58.200 -0.179 0.000 1.005 139 S CB -0.584 62.456 63.200 -0.266 0.000 0.867 139 S HN 0.588 nan 8.310 nan 0.000 0.449 140 Y N 1.979 122.230 120.300 -0.082 0.000 2.128 140 Y HA -0.096 4.458 4.550 0.005 0.000 0.284 140 Y C 1.907 177.776 175.900 -0.051 0.000 1.154 140 Y CA 1.888 59.958 58.100 -0.050 0.000 1.149 140 Y CB -0.631 37.810 38.460 -0.032 0.000 0.976 140 Y HN 0.350 nan 8.280 nan 0.000 0.505 141 I N 0.136 120.575 120.570 -0.218 0.000 2.315 141 I HA -0.254 3.920 4.170 0.005 0.000 0.248 141 I C 2.650 178.632 176.117 -0.225 0.000 1.117 141 I CA 1.088 62.210 61.300 -0.296 0.000 1.404 141 I CB -0.749 37.183 38.000 -0.113 0.000 1.071 141 I HN 0.323 nan 8.210 nan 0.000 0.419 142 A N 0.903 123.630 122.820 -0.155 0.000 1.972 142 A HA -0.119 4.205 4.320 0.005 0.000 0.219 142 A C 2.280 179.775 177.584 -0.148 0.000 1.169 142 A CA 1.330 53.291 52.037 -0.128 0.000 0.635 142 A CB -0.674 18.264 19.000 -0.105 0.000 0.810 142 A HN 0.379 nan 8.150 nan 0.000 0.446 143 L N -0.840 120.283 121.223 -0.167 0.000 2.109 143 L HA -0.173 4.170 4.340 0.005 0.000 0.207 143 L C 2.878 179.633 176.870 -0.191 0.000 1.086 143 L CA 0.882 55.625 54.840 -0.160 0.000 0.760 143 L CB -0.429 41.562 42.059 -0.114 0.000 0.910 143 L HN 0.367 nan 8.230 nan 0.000 0.437 144 Q N 0.165 119.802 119.800 -0.273 0.000 1.993 144 Q HA -0.248 4.095 4.340 0.005 0.000 0.202 144 Q C 2.166 178.066 176.000 -0.166 0.000 0.984 144 Q CA 1.703 57.349 55.803 -0.261 0.000 0.837 144 Q CB -0.442 28.058 28.738 -0.396 0.000 0.902 144 Q HN 0.607 nan 8.270 nan 0.000 0.423 145 Q N 0.022 119.731 119.800 -0.153 0.000 2.226 145 Q HA -0.106 4.237 4.340 0.005 0.000 0.204 145 Q C 2.148 178.102 176.000 -0.076 0.000 0.975 145 Q CA 0.537 56.284 55.803 -0.094 0.000 0.866 145 Q CB -0.075 28.615 28.738 -0.079 0.000 0.915 145 Q HN 0.155 nan 8.270 nan 0.000 0.440 146 R N 1.346 121.772 120.500 -0.123 0.000 2.062 146 R HA -0.140 4.203 4.340 0.005 0.000 0.231 146 R C 1.156 177.343 176.300 -0.189 0.000 1.136 146 R CA 1.667 57.661 56.100 -0.176 0.000 0.948 146 R CB -0.180 29.962 30.300 -0.262 0.000 0.845 146 R HN 0.260 nan 8.270 nan 0.000 0.430 147 D N 0.573 120.876 120.400 -0.161 0.000 2.117 147 D HA -0.165 4.479 4.640 0.005 0.000 0.197 147 D C 1.795 178.104 176.300 0.014 0.000 0.987 147 D CA 1.081 55.030 54.000 -0.084 0.000 0.829 147 D CB -0.230 40.526 40.800 -0.073 0.000 0.961 147 D HN 0.415 nan 8.370 nan 0.000 0.460 148 E N 0.623 120.817 120.200 -0.011 0.000 2.070 148 E HA -0.211 4.142 4.350 0.005 0.000 0.197 148 E C 2.023 178.652 176.600 0.048 0.000 1.004 148 E CA 1.362 57.767 56.400 0.008 0.000 0.805 148 E CB -0.009 29.680 29.700 -0.018 0.000 0.744 148 E HN 0.190 nan 8.360 nan 0.000 0.451 149 A N 0.062 122.924 122.820 0.069 0.000 1.858 149 A HA -0.202 4.121 4.320 0.005 0.000 0.216 149 A C 2.009 179.703 177.584 0.182 0.000 1.190 149 A CA 1.548 53.653 52.037 0.112 0.000 0.617 149 A CB -1.031 18.047 19.000 0.130 0.000 0.827 149 A HN 0.415 nan 8.150 nan 0.000 0.443 150 Y N -0.121 120.169 120.300 -0.018 0.000 2.193 150 Y HA -0.219 4.335 4.550 0.005 0.000 0.285 150 Y C 2.593 178.486 175.900 -0.012 0.000 1.166 150 Y CA 1.618 59.710 58.100 -0.013 0.000 1.181 150 Y CB -0.553 37.899 38.460 -0.013 0.000 0.976 150 Y HN 0.380 nan 8.280 nan 0.000 0.520 151 R N -0.152 120.430 120.500 0.138 0.000 2.062 151 R HA -0.105 4.238 4.340 0.005 0.000 0.231 151 R C 2.426 178.744 176.300 0.030 0.000 1.136 151 R CA 1.261 57.400 56.100 0.065 0.000 0.948 151 R CB -0.443 29.888 30.300 0.051 0.000 0.845 151 R HN 0.236 nan 8.270 nan 0.000 0.430 152 A N 1.162 124.000 122.820 0.030 0.000 1.940 152 A HA -0.171 4.152 4.320 0.005 0.000 0.219 152 A C 2.024 179.607 177.584 -0.001 0.000 1.176 152 A CA 1.268 53.313 52.037 0.013 0.000 0.631 152 A CB -0.609 18.399 19.000 0.014 0.000 0.814 152 A HN 0.396 nan 8.150 nan 0.000 0.446 153 L N 0.134 121.352 121.223 -0.008 0.000 2.017 153 L HA -0.136 4.207 4.340 0.005 0.000 0.208 153 L C 2.489 179.328 176.870 -0.051 0.000 1.073 153 L CA 2.503 57.318 54.840 -0.041 0.000 0.745 153 L CB -0.700 41.308 42.059 -0.085 0.000 0.894 153 L HN 0.513 nan 8.230 nan 0.000 0.432 154 R N -0.409 120.059 120.500 -0.053 0.000 2.091 154 R HA -0.208 4.136 4.340 0.005 0.000 0.238 154 R C 2.065 178.349 176.300 -0.027 0.000 1.136 154 R CA 2.022 58.094 56.100 -0.046 0.000 0.959 154 R CB -0.306 29.976 30.300 -0.031 0.000 0.856 154 R HN 0.575 nan 8.270 nan 0.000 0.437 155 E N -0.100 120.090 120.200 -0.016 0.000 2.028 155 E HA -0.165 4.188 4.350 0.005 0.000 0.191 155 E C 2.057 178.649 176.600 -0.014 0.000 0.988 155 E CA 1.362 57.755 56.400 -0.011 0.000 0.799 155 E CB -0.166 29.531 29.700 -0.005 0.000 0.755 155 E HN 0.268 nan 8.360 nan 0.000 0.447 156 S N 0.783 116.473 115.700 -0.016 0.000 2.359 156 S HA -0.278 4.195 4.470 0.005 0.000 0.222 156 S C 2.043 176.631 174.600 -0.020 0.000 1.038 156 S CA 1.743 59.933 58.200 -0.016 0.000 1.051 156 S CB -0.158 63.032 63.200 -0.017 0.000 0.944 156 S HN 0.224 nan 8.310 nan 0.000 0.433 157 Q N 0.199 119.983 119.800 -0.027 0.000 2.135 157 Q HA -0.207 4.136 4.340 0.005 0.000 0.204 157 Q C 2.416 178.402 176.000 -0.023 0.000 0.981 157 Q CA 1.728 57.514 55.803 -0.028 0.000 0.856 157 Q CB -0.241 28.474 28.738 -0.039 0.000 0.902 157 Q HN 0.727 nan 8.270 nan 0.000 0.425 158 Q N 0.805 120.592 119.800 -0.022 0.000 2.079 158 Q HA -0.248 4.095 4.340 0.005 0.000 0.200 158 Q C 2.163 178.154 176.000 -0.014 0.000 0.974 158 Q CA 1.423 57.215 55.803 -0.017 0.000 0.840 158 Q CB 0.026 28.755 28.738 -0.015 0.000 0.898 158 Q HN 0.402 nan 8.270 nan 0.000 0.430 159 Q N -0.000 119.792 119.800 -0.013 0.000 1.993 159 Q HA -0.199 4.145 4.340 0.005 0.000 0.202 159 Q C 2.218 178.211 176.000 -0.012 0.000 0.984 159 Q CA 1.496 57.292 55.803 -0.011 0.000 0.837 159 Q CB -0.210 28.522 28.738 -0.009 0.000 0.902 159 Q HN 0.464 nan 8.270 nan 0.000 0.423 160 L N 0.878 122.093 121.223 -0.013 0.000 2.042 160 L HA -0.188 4.156 4.340 0.005 0.000 0.210 160 L C 2.262 179.124 176.870 -0.014 0.000 1.076 160 L CA 1.612 56.444 54.840 -0.013 0.000 0.749 160 L CB -0.656 41.395 42.059 -0.014 0.000 0.893 160 L HN 0.423 nan 8.230 nan 0.000 0.432 161 L N -0.767 120.447 121.223 -0.015 0.000 2.046 161 L HA -0.202 4.141 4.340 0.005 0.000 0.208 161 L C 2.502 179.363 176.870 -0.014 0.000 1.077 161 L CA 1.821 56.652 54.840 -0.015 0.000 0.747 161 L CB -0.348 41.701 42.059 -0.016 0.000 0.896 161 L HN 0.404 nan 8.230 nan 0.000 0.432 162 E N -0.804 119.388 120.200 -0.013 0.000 2.047 162 E HA -0.174 4.179 4.350 0.005 0.000 0.191 162 E C 2.006 178.599 176.600 -0.012 0.000 0.987 162 E CA 1.978 58.371 56.400 -0.012 0.000 0.799 162 E CB -0.388 29.306 29.700 -0.010 0.000 0.752 162 E HN 0.431 nan 8.360 nan 0.000 0.449 163 T N 1.282 115.829 114.554 -0.011 0.000 2.665 163 T HA -0.150 4.203 4.350 0.005 0.000 0.268 163 T C 1.511 176.203 174.700 -0.013 0.000 1.035 163 T CA 1.528 63.621 62.100 -0.011 0.000 1.151 163 T CB -0.405 68.457 68.868 -0.010 0.000 0.862 163 T HN 0.186 nan 8.240 nan 0.000 0.438 164 N N 0.967 119.659 118.700 -0.014 0.000 2.166 164 N HA 0.005 4.749 4.740 0.005 0.000 0.186 164 N C 1.768 177.267 175.510 -0.019 0.000 1.019 164 N CA 0.624 53.664 53.050 -0.016 0.000 0.856 164 N CB -0.619 37.859 38.487 -0.015 0.000 0.993 164 N HN 0.199 nan 8.380 nan 0.000 0.426 165 L N 0.765 121.977 121.223 -0.019 0.000 1.970 165 L HA -0.155 4.188 4.340 0.005 0.000 0.212 165 L C 2.292 179.148 176.870 -0.023 0.000 1.071 165 L CA 1.153 55.981 54.840 -0.021 0.000 0.751 165 L CB -0.707 41.342 42.059 -0.018 0.000 0.889 165 L HN -0.063 nan 8.230 nan 0.000 0.432 166 V N -0.524 119.379 119.914 -0.019 0.000 2.255 166 V HA -0.340 3.783 4.120 0.005 0.000 0.247 166 V C 2.414 178.496 176.094 -0.021 0.000 1.051 166 V CA 2.065 64.355 62.300 -0.018 0.000 1.018 166 V CB -0.562 31.253 31.823 -0.013 0.000 0.641 166 V HN 0.380 nan 8.190 nan 0.000 0.445 167 L N -0.695 120.516 121.223 -0.020 0.000 2.083 167 L HA -0.231 4.112 4.340 0.005 0.000 0.209 167 L C 2.699 179.551 176.870 -0.031 0.000 1.083 167 L CA 1.628 56.456 54.840 -0.021 0.000 0.752 167 L CB -0.672 41.377 42.059 -0.017 0.000 0.899 167 L HN 0.401 nan 8.230 nan 0.000 0.433 168 Q N 0.276 120.055 119.800 -0.036 0.000 2.030 168 Q HA -0.288 4.055 4.340 0.005 0.000 0.204 168 Q C 2.376 178.333 176.000 -0.071 0.000 0.986 168 Q CA 2.038 57.808 55.803 -0.054 0.000 0.843 168 Q CB -0.093 28.614 28.738 -0.052 0.000 0.904 168 Q HN 0.382 nan 8.270 nan 0.000 0.420 169 R N 0.174 120.640 120.500 -0.057 0.000 2.094 169 R HA -0.161 4.182 4.340 0.005 0.000 0.239 169 R C 2.425 178.696 176.300 -0.049 0.000 1.137 169 R CA 1.514 57.581 56.100 -0.055 0.000 0.943 169 R CB -0.382 29.897 30.300 -0.035 0.000 0.850 169 R HN 0.271 nan 8.270 nan 0.000 0.433 170 L N 0.206 121.408 121.223 -0.035 0.000 2.131 170 L HA -0.188 4.155 4.340 0.005 0.000 0.210 170 L C 2.743 179.594 176.870 -0.031 0.000 1.092 170 L CA 1.290 56.114 54.840 -0.027 0.000 0.759 170 L CB -0.315 41.733 42.059 -0.019 0.000 0.903 170 L HN 0.434 nan 8.230 nan 0.000 0.435 171 M N -0.314 119.260 119.600 -0.042 0.000 2.098 171 M HA -0.131 4.353 4.480 0.005 0.000 0.262 171 M C 1.505 177.770 176.300 -0.058 0.000 1.072 171 M CA 1.749 57.024 55.300 -0.041 0.000 1.133 171 M CB 0.093 32.669 32.600 -0.041 0.000 1.344 171 M HN 0.218 nan 8.290 nan 0.000 0.414 172 N N -0.326 118.297 118.700 -0.127 0.000 2.250 172 N HA 0.143 4.886 4.740 0.005 0.000 0.190 172 N C -0.393 175.026 175.510 -0.151 0.000 1.116 172 N CA 0.135 53.050 53.050 -0.226 0.000 0.881 172 N CB 0.673 38.772 38.487 -0.647 0.000 1.006 172 N HN 0.188 nan 8.380 nan 0.000 0.491 173 S N 0.619 116.265 115.700 -0.090 0.000 2.651 173 S HA 0.200 4.673 4.470 0.005 0.000 0.291 173 S C -0.386 174.211 174.600 -0.004 0.000 1.141 173 S CA -0.791 57.388 58.200 -0.035 0.000 1.027 173 S CB 2.173 65.350 63.200 -0.038 0.000 1.043 173 S HN 0.133 nan 8.310 nan 0.000 0.530 174 D N 0.479 120.887 120.400 0.013 0.000 2.308 174 D HA 0.409 5.052 4.640 0.005 0.000 0.251 174 D C 1.298 177.600 176.300 0.004 0.000 1.127 174 D CA -0.121 53.883 54.000 0.007 0.000 0.876 174 D CB 0.809 41.613 40.800 0.007 0.000 1.176 174 D HN 0.447 nan 8.370 nan 0.000 0.446 175 G N 3.604 112.403 108.800 -0.001 0.000 2.453 175 G HA2 -0.237 3.726 3.960 0.005 0.000 0.215 175 G HA3 -0.237 3.726 3.960 0.005 0.000 0.215 175 G C 1.430 176.336 174.900 0.010 0.000 1.201 175 G CA 0.576 45.677 45.100 0.002 0.000 0.784 175 G HN 0.558 nan 8.290 nan 0.000 0.545 176 L N 0.112 121.343 121.223 0.012 0.000 1.943 176 L HA -0.108 4.235 4.340 0.005 0.000 0.215 176 L C 2.995 179.886 176.870 0.035 0.000 1.074 176 L CA 2.251 57.106 54.840 0.025 0.000 0.759 176 L CB -0.576 41.499 42.059 0.026 0.000 0.888 176 L HN 0.236 nan 8.230 nan 0.000 0.433 177 T N -0.711 113.869 114.554 0.043 0.000 2.915 177 T HA -0.003 4.350 4.350 0.005 0.000 0.269 177 T C 1.224 175.955 174.700 0.052 0.000 1.071 177 T CA 1.127 63.269 62.100 0.070 0.000 1.132 177 T CB -0.248 68.698 68.868 0.130 0.000 0.878 177 T HN 0.783 nan 8.240 nan 0.000 0.479 178 G N 0.798 109.619 108.800 0.036 0.000 2.205 178 G HA2 -0.247 3.716 3.960 0.005 0.000 0.261 178 G HA3 -0.247 3.716 3.960 0.005 0.000 0.261 178 G C 0.224 175.145 174.900 0.034 0.000 0.980 178 G CA 0.249 45.364 45.100 0.025 0.000 0.632 178 G HN 0.496 nan 8.290 nan 0.000 0.533 179 L N 0.846 122.105 121.223 0.059 0.000 2.479 179 L HA 0.559 4.902 4.340 0.005 0.000 0.248 179 L C 1.612 178.532 176.870 0.084 0.000 1.205 179 L CA 0.073 54.961 54.840 0.080 0.000 0.817 179 L CB 0.789 42.920 42.059 0.120 0.000 1.162 179 L HN 0.285 nan 8.230 nan 0.000 0.486 180 S N 0.555 116.336 115.700 0.135 0.000 2.573 180 S HA 0.051 4.524 4.470 0.005 0.000 0.277 180 S C -0.102 174.605 174.600 0.179 0.000 1.346 180 S CA -0.696 57.624 58.200 0.199 0.000 1.034 180 S CB 0.313 63.761 63.200 0.413 0.000 0.879 180 S HN 0.683 nan 8.310 nan 0.000 0.528 181 N N 2.465 121.270 118.700 0.175 0.000 2.418 181 N HA 0.269 5.012 4.740 0.005 0.000 0.283 181 N C 0.963 176.604 175.510 0.219 0.000 1.267 181 N CA -0.599 52.535 53.050 0.139 0.000 0.975 181 N CB 0.102 38.638 38.487 0.082 0.000 1.167 181 N HN 0.722 nan 8.380 nan 0.000 0.581 182 R N -0.372 120.213 120.500 0.142 0.000 2.070 182 R HA -0.127 4.216 4.340 0.005 0.000 0.233 182 R C 2.146 178.561 176.300 0.191 0.000 1.137 182 R CA 1.820 58.002 56.100 0.136 0.000 0.945 182 R CB -0.202 30.037 30.300 -0.101 0.000 0.845 182 R HN 0.797 nan 8.270 nan 0.000 0.430 183 R N -1.377 119.202 120.500 0.132 0.000 2.115 183 R HA -0.140 4.203 4.340 0.005 0.000 0.230 183 R C 2.174 178.583 176.300 0.180 0.000 1.111 183 R CA 1.813 57.990 56.100 0.129 0.000 0.976 183 R CB -0.828 29.520 30.300 0.080 0.000 0.870 183 R HN 0.370 nan 8.270 nan 0.000 0.445 184 H N 0.267 119.411 119.070 0.124 0.000 2.321 184 H HA -0.140 4.419 4.556 0.006 0.000 0.300 184 H C 1.591 177.021 175.328 0.171 0.000 1.087 184 H CA 2.033 58.150 56.048 0.114 0.000 1.319 184 H CB -0.333 29.486 29.762 0.097 0.000 1.379 184 H HN 0.284 nan 8.280 nan 0.000 0.501 185 F N 1.128 121.122 119.950 0.073 0.000 2.075 185 F HA -0.162 4.368 4.527 0.005 0.000 0.297 185 F C 1.939 177.797 175.800 0.097 0.000 1.113 185 F CA 1.935 59.984 58.000 0.082 0.000 1.218 185 F CB -0.305 38.826 39.000 0.219 0.000 0.984 185 F HN 0.168 nan 8.300 nan 0.000 0.472 186 D N 0.344 120.935 120.400 0.318 0.000 2.178 186 D HA -0.168 4.475 4.640 0.005 0.000 0.201 186 D C 2.128 178.317 176.300 -0.186 0.000 0.980 186 D CA 1.447 55.530 54.000 0.138 0.000 0.842 186 D CB -0.368 40.585 40.800 0.256 0.000 0.948 186 D HN 0.521 nan 8.370 nan 0.000 0.472 187 E N -0.782 119.343 120.200 -0.125 0.000 2.150 187 E HA -0.177 4.176 4.350 0.005 0.000 0.193 187 E C 1.780 178.246 176.600 -0.223 0.000 0.985 187 E CA 0.440 56.733 56.400 -0.179 0.000 0.814 187 E CB -0.064 29.594 29.700 -0.070 0.000 0.752 187 E HN 0.330 nan 8.360 nan 0.000 0.466 188 Y N 1.196 121.263 120.300 -0.387 0.000 2.220 188 Y HA -0.176 4.378 4.550 0.007 0.000 0.291 188 Y C 2.109 177.770 175.900 -0.398 0.000 1.129 188 Y CA 0.850 58.714 58.100 -0.393 0.000 1.161 188 Y CB -0.304 37.873 38.460 -0.471 0.000 0.997 188 Y HN 0.011 nan 8.280 nan 0.000 0.522 189 L N 0.984 121.873 121.223 -0.557 0.000 2.012 189 L HA -0.224 4.119 4.340 0.005 0.000 0.210 189 L C 2.373 178.956 176.870 -0.477 0.000 1.073 189 L CA 2.506 57.037 54.840 -0.515 0.000 0.748 189 L CB -1.107 40.721 42.059 -0.385 0.000 0.891 189 L HN 0.446 nan 8.230 nan 0.000 0.431 190 E N -1.399 118.351 120.200 -0.750 0.000 2.077 190 E HA -0.246 4.107 4.350 0.005 0.000 0.193 190 E C 2.048 178.456 176.600 -0.319 0.000 0.989 190 E CA 1.392 57.297 56.400 -0.824 0.000 0.800 190 E CB -0.009 29.059 29.700 -1.052 0.000 0.746 190 E HN 0.380 nan 8.360 nan 0.000 0.452 191 M N 0.721 120.132 119.600 -0.315 0.000 2.254 191 M HA -0.059 4.425 4.480 0.005 0.000 0.265 191 M C 1.854 178.013 176.300 -0.235 0.000 1.066 191 M CA 1.132 56.304 55.300 -0.213 0.000 1.123 191 M CB -0.602 31.890 32.600 -0.179 0.000 1.388 191 M HN 0.052 nan 8.290 nan 0.000 0.425 192 E N -0.920 119.048 120.200 -0.387 0.000 2.152 192 E HA -0.174 4.179 4.350 0.005 0.000 0.192 192 E C 1.878 178.398 176.600 -0.135 0.000 0.983 192 E CA 0.610 56.798 56.400 -0.353 0.000 0.818 192 E CB -0.357 29.015 29.700 -0.547 0.000 0.758 192 E HN 0.641 nan 8.360 nan 0.000 0.467 193 W N 1.983 123.154 121.300 -0.215 0.000 2.379 193 W HA -0.130 4.533 4.660 0.005 0.000 0.307 193 W C 1.744 178.219 176.519 -0.073 0.000 1.200 193 W CA 1.111 58.401 57.345 -0.093 0.000 1.297 193 W CB -0.229 29.231 29.460 -0.000 0.000 1.140 193 W HN 0.004 nan 8.180 nan 0.000 0.507 194 R N 0.248 120.800 120.500 0.087 0.000 2.120 194 R HA -0.192 4.151 4.340 0.005 0.000 0.234 194 R C 2.465 178.703 176.300 -0.105 0.000 1.123 194 R CA 2.148 58.251 56.100 0.004 0.000 0.975 194 R CB -0.464 29.862 30.300 0.044 0.000 0.866 194 R HN 0.335 nan 8.270 nan 0.000 0.446 195 R N -0.505 119.922 120.500 -0.121 0.000 2.153 195 R HA 0.098 4.441 4.340 0.005 0.000 0.218 195 R C 1.716 177.922 176.300 -0.157 0.000 1.072 195 R CA 1.372 57.399 56.100 -0.121 0.000 0.990 195 R CB -0.137 30.098 30.300 -0.108 0.000 0.889 195 R HN -0.093 nan 8.270 nan 0.000 0.452 196 S N 1.148 116.716 115.700 -0.219 0.000 2.453 196 S HA -0.026 4.447 4.470 0.005 0.000 0.231 196 S C 1.619 176.038 174.600 -0.302 0.000 1.005 196 S CA 0.658 58.709 58.200 -0.250 0.000 0.949 196 S CB -0.109 62.917 63.200 -0.290 0.000 0.774 196 S HN 0.291 nan 8.310 nan 0.000 0.510 197 L N 2.261 123.268 121.223 -0.359 0.000 2.072 197 L HA 0.089 4.432 4.340 0.005 0.000 0.205 197 L C 2.218 178.984 176.870 -0.174 0.000 1.079 197 L CA 1.672 56.324 54.840 -0.313 0.000 0.752 197 L CB -0.437 41.447 42.059 -0.291 0.000 0.906 197 L HN 0.158 nan 8.230 nan 0.000 0.436 198 R N -0.909 119.510 120.500 -0.135 0.000 2.093 198 R HA -0.060 4.283 4.340 0.005 0.000 0.224 198 R C 1.482 177.732 176.300 -0.085 0.000 1.101 198 R CA 1.176 57.222 56.100 -0.089 0.000 0.979 198 R CB -0.101 30.158 30.300 -0.068 0.000 0.877 198 R HN 0.316 nan 8.270 nan 0.000 0.441 199 E N 0.915 121.057 120.200 -0.098 0.000 2.489 199 E HA -0.015 4.338 4.350 0.005 0.000 0.193 199 E C -0.193 176.354 176.600 -0.089 0.000 1.057 199 E CA 0.062 56.413 56.400 -0.082 0.000 0.866 199 E CB 0.327 29.981 29.700 -0.077 0.000 0.916 199 E HN 0.259 nan 8.360 nan 0.000 0.500 200 Q N 0.726 120.457 119.800 -0.114 0.000 2.437 200 Q HA -0.161 4.183 4.340 0.005 0.000 0.354 200 Q C -0.345 175.594 176.000 -0.102 0.000 1.402 200 Q CA 0.843 56.577 55.803 -0.115 0.000 1.020 200 Q CB -2.053 26.635 28.738 -0.083 0.000 1.220 200 Q HN 0.358 nan 8.270 nan 0.000 0.368 201 S N -1.278 114.349 115.700 -0.122 0.000 2.709 201 S HA 0.675 5.148 4.470 0.005 0.000 0.302 201 S C -0.181 174.356 174.600 -0.105 0.000 1.127 201 S CA -1.064 57.080 58.200 -0.094 0.000 0.905 201 S CB 1.982 65.133 63.200 -0.080 0.000 1.151 201 S HN 0.260 nan 8.310 nan 0.000 0.510 202 Q N 0.201 119.960 119.800 -0.069 0.000 2.261 202 Q HA 0.555 4.898 4.340 0.005 0.000 0.252 202 Q C -1.345 174.630 176.000 -0.042 0.000 0.915 202 Q CA -0.588 55.184 55.803 -0.052 0.000 0.915 202 Q CB 1.218 29.941 28.738 -0.024 0.000 1.204 202 Q HN 0.529 nan 8.270 nan 0.000 0.421 203 L N 1.756 122.965 121.223 -0.025 0.000 2.343 203 L HA 0.449 4.792 4.340 0.005 0.000 0.278 203 L C -1.100 175.812 176.870 0.070 0.000 0.996 203 L CA 0.056 54.906 54.840 0.016 0.000 0.831 203 L CB 1.906 43.982 42.059 0.028 0.000 1.232 203 L HN 0.476 nan 8.230 nan 0.000 0.413 204 S N 4.798 120.538 115.700 0.066 0.000 2.549 204 S HA 0.835 5.308 4.470 0.005 0.000 0.297 204 S C -1.110 173.553 174.600 0.105 0.000 1.115 204 S CA -0.478 57.770 58.200 0.081 0.000 1.059 204 S CB 1.769 65.004 63.200 0.058 0.000 1.046 204 S HN 0.595 nan 8.310 nan 0.000 0.506 205 L N 2.849 124.141 121.223 0.115 0.000 2.422 205 L HA 0.720 5.063 4.340 0.005 0.000 0.264 205 L C -2.100 174.829 176.870 0.098 0.000 0.984 205 L CA -0.556 54.369 54.840 0.141 0.000 0.819 205 L CB 1.523 43.685 42.059 0.172 0.000 1.330 205 L HN 0.483 nan 8.230 nan 0.000 0.410 206 L N 4.805 126.079 121.223 0.084 0.000 2.362 206 L HA 0.664 5.007 4.340 0.005 0.000 0.275 206 L C -0.634 176.223 176.870 -0.021 0.000 0.998 206 L CA -0.312 54.547 54.840 0.031 0.000 0.820 206 L CB 1.743 43.814 42.059 0.020 0.000 1.270 206 L HN 0.643 nan 8.230 nan 0.000 0.415 207 M N 4.972 124.558 119.600 -0.024 0.000 2.072 207 M HA 0.542 5.025 4.480 0.005 0.000 0.331 207 M C -1.042 175.241 176.300 -0.029 0.000 1.004 207 M CA -0.245 55.017 55.300 -0.064 0.000 0.952 207 M CB 0.863 33.452 32.600 -0.019 0.000 1.511 207 M HN 0.291 nan 8.290 nan 0.000 0.422 208 I N 3.569 124.124 120.570 -0.025 0.000 2.354 208 I HA 0.372 4.545 4.170 0.005 0.000 0.286 208 I C -0.838 175.335 176.117 0.093 0.000 1.007 208 I CA -0.779 60.533 61.300 0.019 0.000 1.167 208 I CB 1.253 39.245 38.000 -0.014 0.000 1.320 208 I HN 0.461 nan 8.210 nan 0.000 0.458 209 D N 5.498 125.930 120.400 0.053 0.000 2.308 209 D HA 0.309 4.952 4.640 0.005 0.000 0.242 209 D C -0.269 176.054 176.300 0.039 0.000 1.059 209 D CA -0.251 53.785 54.000 0.060 0.000 0.830 209 D CB 2.516 43.335 40.800 0.031 0.000 1.161 209 D HN 0.076 nan 8.370 nan 0.000 0.494 210 V N 3.513 123.456 119.914 0.049 0.000 2.529 210 V HA 0.017 4.140 4.120 0.005 0.000 0.292 210 V C 0.507 176.644 176.094 0.072 0.000 1.028 210 V CA -0.152 62.164 62.300 0.028 0.000 1.074 210 V CB 0.455 32.257 31.823 -0.036 0.000 0.958 210 V HN 0.455 nan 8.190 nan 0.000 0.481 211 D N 3.946 124.383 120.400 0.061 0.000 2.399 211 D HA 0.129 4.773 4.640 0.005 0.000 0.241 211 D C 0.342 176.755 176.300 0.188 0.000 1.133 211 D CA 0.093 54.100 54.000 0.011 0.000 0.890 211 D CB 0.326 41.132 40.800 0.010 0.000 1.201 211 D HN 0.613 nan 8.370 nan 0.000 0.432 212 Y N -0.186 120.224 120.300 0.183 0.000 3.007 212 Y HA -0.295 4.257 4.550 0.005 0.000 0.212 212 Y C 1.107 177.132 175.900 0.209 0.000 1.180 212 Y CA -0.170 58.070 58.100 0.233 0.000 1.076 212 Y CB -2.030 36.647 38.460 0.361 0.000 1.254 212 Y HN 0.395 nan 8.280 nan 0.000 0.534 213 F N 0.144 120.184 119.950 0.149 0.000 2.335 213 F HA -0.025 4.504 4.527 0.003 0.000 0.296 213 F C 1.999 177.910 175.800 0.185 0.000 1.091 213 F CA 1.339 59.396 58.000 0.095 0.000 1.399 213 F CB -0.044 38.977 39.000 0.035 0.000 1.067 213 F HN 0.019 nan 8.300 nan 0.000 0.520 214 K N 0.136 120.638 120.400 0.170 0.000 1.991 214 K HA -0.160 4.164 4.320 0.005 0.000 0.212 214 K C 2.154 178.791 176.600 0.062 0.000 1.049 214 K CA 1.948 58.296 56.287 0.101 0.000 0.932 214 K CB -0.574 32.011 32.500 0.142 0.000 0.717 214 K HN 0.193 nan 8.250 nan 0.000 0.441 215 S N 0.894 116.692 115.700 0.164 0.000 2.372 215 S HA -0.261 4.213 4.470 0.005 0.000 0.227 215 S C 1.896 176.613 174.600 0.195 0.000 1.044 215 S CA 1.731 60.048 58.200 0.195 0.000 1.050 215 S CB -0.705 62.690 63.200 0.325 0.000 0.901 215 S HN 0.365 nan 8.310 nan 0.000 0.447 216 Y N 2.744 123.066 120.300 0.036 0.000 2.181 216 Y HA -0.202 4.350 4.550 0.003 0.000 0.288 216 Y C 2.406 178.243 175.900 -0.105 0.000 1.146 216 Y CA 1.700 59.764 58.100 -0.059 0.000 1.164 216 Y CB -0.495 37.617 38.460 -0.580 0.000 0.982 216 Y HN 0.219 nan 8.280 nan 0.000 0.515 217 N N 0.591 119.192 118.700 -0.165 0.000 2.084 217 N HA -0.190 4.554 4.740 0.005 0.000 0.190 217 N C 0.915 176.346 175.510 -0.130 0.000 1.030 217 N CA 1.665 54.602 53.050 -0.189 0.000 0.849 217 N CB -0.481 37.842 38.487 -0.274 0.000 1.012 217 N HN 0.547 nan 8.380 nan 0.000 0.423 218 D N -1.800 118.535 120.400 -0.107 0.000 2.413 218 D HA 0.011 4.654 4.640 0.005 0.000 0.237 218 D C 0.645 176.837 176.300 -0.181 0.000 1.171 218 D CA 0.326 54.252 54.000 -0.123 0.000 0.839 218 D CB -0.140 40.624 40.800 -0.059 0.000 0.950 218 D HN 0.219 nan 8.370 nan 0.000 0.499 219 T N -2.348 112.045 114.554 -0.268 0.000 3.092 219 T HA 0.193 4.547 4.350 0.005 0.000 0.273 219 T C -0.025 174.212 174.700 -0.772 0.000 0.898 219 T CA -0.215 61.597 62.100 -0.479 0.000 0.868 219 T CB -0.123 68.429 68.868 -0.528 0.000 1.228 219 T HN 0.023 nan 8.240 nan 0.000 0.555 220 F N 1.105 120.858 119.950 -0.329 0.000 2.856 220 F HA 0.595 5.126 4.527 0.006 0.000 0.338 220 F C 1.359 177.027 175.800 -0.221 0.000 1.100 220 F CA 0.168 57.975 58.000 -0.321 0.000 1.150 220 F CB 1.217 39.874 39.000 -0.572 0.000 1.101 220 F HN 0.391 nan 8.300 nan 0.000 0.548 221 G N 0.275 109.004 108.800 -0.119 0.000 2.627 221 G HA2 -0.203 3.760 3.960 0.005 0.000 0.214 221 G HA3 -0.203 3.760 3.960 0.005 0.000 0.214 221 G C 0.194 174.979 174.900 -0.192 0.000 1.331 221 G CA -0.109 44.862 45.100 -0.216 0.000 0.891 221 G HN 0.185 nan 8.290 nan 0.000 0.539 222 H N -0.777 118.340 119.070 0.078 0.000 2.388 222 H HA 0.123 4.681 4.556 0.004 0.000 0.304 222 H C 2.994 178.402 175.328 0.133 0.000 1.049 222 H CA 1.573 57.686 56.048 0.108 0.000 1.371 222 H CB -0.633 29.180 29.762 0.086 0.000 1.436 222 H HN 0.331 nan 8.280 nan 0.000 0.544 223 V N 1.565 121.611 119.914 0.219 0.000 2.568 223 V HA -0.221 3.902 4.120 0.005 0.000 0.253 223 V C 2.657 178.850 176.094 0.165 0.000 1.072 223 V CA 1.623 64.022 62.300 0.165 0.000 1.084 223 V CB -1.046 30.848 31.823 0.118 0.000 0.676 223 V HN 0.431 nan 8.190 nan 0.000 0.469 224 A N 0.437 123.362 122.820 0.174 0.000 1.935 224 A HA 0.157 4.480 4.320 0.005 0.000 0.214 224 A C 2.387 180.185 177.584 0.356 0.000 1.178 224 A CA 1.335 53.495 52.037 0.205 0.000 0.640 224 A CB -0.926 18.166 19.000 0.153 0.000 0.825 224 A HN 0.478 nan 8.150 nan 0.000 0.447 225 G N 0.112 109.145 108.800 0.387 0.000 2.414 225 G HA2 -0.205 3.758 3.960 0.005 0.000 0.215 225 G HA3 -0.205 3.758 3.960 0.005 0.000 0.215 225 G C 1.095 176.315 174.900 0.535 0.000 1.188 225 G CA 1.216 46.634 45.100 0.530 0.000 0.783 225 G HN 0.409 nan 8.290 nan 0.000 0.537 226 D N 0.344 120.962 120.400 0.363 0.000 2.144 226 D HA -0.060 4.584 4.640 0.005 0.000 0.199 226 D C 2.274 178.676 176.300 0.171 0.000 0.984 226 D CA 0.933 55.076 54.000 0.238 0.000 0.834 226 D CB -0.234 40.673 40.800 0.178 0.000 0.955 226 D HN 0.415 nan 8.370 nan 0.000 0.465 227 E N 0.118 120.418 120.200 0.167 0.000 2.110 227 E HA -0.128 4.225 4.350 0.005 0.000 0.193 227 E C 1.968 178.623 176.600 0.091 0.000 0.988 227 E CA 1.148 57.616 56.400 0.113 0.000 0.804 227 E CB 0.007 29.772 29.700 0.108 0.000 0.745 227 E HN 0.229 nan 8.360 nan 0.000 0.458 228 A N 0.191 123.084 122.820 0.121 0.000 1.897 228 A HA -0.092 4.231 4.320 0.005 0.000 0.215 228 A C 2.086 179.674 177.584 0.007 0.000 1.181 228 A CA 0.783 52.843 52.037 0.037 0.000 0.620 228 A CB -0.472 18.502 19.000 -0.043 0.000 0.821 228 A HN 0.221 nan 8.150 nan 0.000 0.443 229 L N -1.028 120.224 121.223 0.048 0.000 2.191 229 L HA -0.135 4.208 4.340 0.005 0.000 0.212 229 L C 2.747 179.657 176.870 0.066 0.000 1.103 229 L CA 1.394 56.247 54.840 0.022 0.000 0.769 229 L CB -0.374 41.679 42.059 -0.010 0.000 0.908 229 L HN 0.438 nan 8.230 nan 0.000 0.438 230 R N -0.220 120.311 120.500 0.053 0.000 2.073 230 R HA -0.153 4.190 4.340 0.005 0.000 0.229 230 R C 2.307 178.602 176.300 -0.007 0.000 1.120 230 R CA 1.298 57.422 56.100 0.039 0.000 0.967 230 R CB -0.028 30.297 30.300 0.042 0.000 0.862 230 R HN 0.410 nan 8.270 nan 0.000 0.436 231 Q N -0.287 119.499 119.800 -0.023 0.000 2.079 231 Q HA -0.114 4.229 4.340 0.005 0.000 0.200 231 Q C 2.126 178.061 176.000 -0.108 0.000 0.974 231 Q CA 1.624 57.396 55.803 -0.053 0.000 0.840 231 Q CB 0.134 28.845 28.738 -0.044 0.000 0.898 231 Q HN 0.212 nan 8.270 nan 0.000 0.430 232 V N 0.908 120.730 119.914 -0.154 0.000 2.407 232 V HA -0.283 3.840 4.120 0.005 0.000 0.248 232 V C 2.235 178.094 176.094 -0.392 0.000 1.055 232 V CA 1.799 63.932 62.300 -0.279 0.000 1.049 232 V CB -0.895 30.710 31.823 -0.363 0.000 0.662 232 V HN 0.381 nan 8.190 nan 0.000 0.455 233 A N 0.417 123.042 122.820 -0.325 0.000 1.972 233 A HA -0.055 4.268 4.320 0.005 0.000 0.219 233 A C 2.369 179.862 177.584 -0.152 0.000 1.169 233 A CA 1.717 53.597 52.037 -0.261 0.000 0.635 233 A CB -0.959 18.051 19.000 0.015 0.000 0.810 233 A HN 0.538 nan 8.150 nan 0.000 0.446 234 G N -0.868 107.865 108.800 -0.112 0.000 2.448 234 G HA2 0.120 4.083 3.960 0.005 0.000 0.218 234 G HA3 0.120 4.083 3.960 0.005 0.000 0.218 234 G C 1.472 176.317 174.900 -0.091 0.000 1.135 234 G CA 1.029 46.083 45.100 -0.077 0.000 0.784 234 G HN 0.759 nan 8.290 nan 0.000 0.543 235 A N 0.028 122.771 122.820 -0.130 0.000 2.178 235 A HA 0.379 4.703 4.320 0.005 0.000 0.211 235 A C 2.156 179.659 177.584 -0.135 0.000 1.157 235 A CA 0.255 52.220 52.037 -0.121 0.000 0.780 235 A CB -0.085 18.838 19.000 -0.130 0.000 0.828 235 A HN 0.367 nan 8.150 nan 0.000 0.476 236 I N -0.332 120.130 120.570 -0.179 0.000 2.585 236 I HA -0.145 4.028 4.170 0.005 0.000 0.254 236 I C 2.536 178.601 176.117 -0.087 0.000 1.129 236 I CA 1.007 62.206 61.300 -0.169 0.000 1.455 236 I CB -0.207 37.625 38.000 -0.280 0.000 1.111 236 I HN 0.403 nan 8.210 nan 0.000 0.433 237 R N 1.214 121.675 120.500 -0.066 0.000 2.153 237 R HA -0.017 4.326 4.340 0.005 0.000 0.218 237 R C 1.488 177.774 176.300 -0.023 0.000 1.072 237 R CA 0.843 56.927 56.100 -0.026 0.000 0.990 237 R CB -0.536 29.756 30.300 -0.014 0.000 0.889 237 R HN 0.335 nan 8.270 nan 0.000 0.452 238 E N 0.830 121.008 120.200 -0.037 0.000 2.418 238 E HA -0.030 4.324 4.350 0.005 0.000 0.197 238 E C 1.740 178.324 176.600 -0.028 0.000 1.026 238 E CA 0.696 57.078 56.400 -0.030 0.000 0.862 238 E CB 0.196 29.874 29.700 -0.038 0.000 0.799 238 E HN 0.661 nan 8.360 nan 0.000 0.518 239 G N 0.947 109.727 108.800 -0.032 0.000 2.494 239 G HA2 -0.106 3.857 3.960 0.005 0.000 0.216 239 G HA3 -0.106 3.857 3.960 0.005 0.000 0.216 239 G C 0.717 175.612 174.900 -0.008 0.000 1.140 239 G CA 0.525 45.609 45.100 -0.025 0.000 0.801 239 G HN 0.359 nan 8.290 nan 0.000 0.536 240 C N -1.315 117.985 119.300 -0.000 0.000 2.563 240 C HA 0.857 5.320 4.460 0.005 0.000 0.314 240 C C 0.798 175.795 174.990 0.012 0.000 1.199 240 C CA -0.397 58.629 59.018 0.014 0.000 1.564 240 C CB 1.833 29.593 27.740 0.032 0.000 2.173 240 C HN 0.015 nan 8.230 nan 0.000 0.485 241 S N -0.065 115.642 115.700 0.013 0.000 2.679 241 S HA 0.206 4.680 4.470 0.005 0.000 0.258 241 S C 0.453 175.060 174.600 0.012 0.000 1.068 241 S CA -0.411 57.794 58.200 0.009 0.000 1.115 241 S CB -0.068 63.134 63.200 0.004 0.000 1.078 241 S HN 0.819 nan 8.310 nan 0.000 0.603 242 R N 2.430 122.941 120.500 0.019 0.000 2.537 242 R HA 0.177 4.520 4.340 0.005 0.000 0.280 242 R C 1.554 177.867 176.300 0.022 0.000 1.058 242 R CA 0.505 56.617 56.100 0.021 0.000 1.057 242 R CB 0.384 30.700 30.300 0.028 0.000 0.973 242 R HN 0.396 nan 8.270 nan 0.000 0.438 243 S N 1.177 116.887 115.700 0.016 0.000 2.392 243 S HA -0.226 4.247 4.470 0.005 0.000 0.232 243 S C 1.650 176.259 174.600 0.015 0.000 1.041 243 S CA 1.820 60.026 58.200 0.009 0.000 1.026 243 S CB -0.247 62.959 63.200 0.010 0.000 0.845 243 S HN 0.726 nan 8.310 nan 0.000 0.465 244 S N 0.599 116.330 115.700 0.051 0.000 2.593 244 S HA 0.192 4.666 4.470 0.005 0.000 0.217 244 S C 0.008 174.702 174.600 0.156 0.000 0.966 244 S CA -0.352 57.920 58.200 0.121 0.000 0.914 244 S CB -0.355 62.930 63.200 0.142 0.000 0.776 244 S HN 0.420 nan 8.310 nan 0.000 0.523 245 D N 1.572 122.024 120.400 0.087 0.000 2.339 245 D HA 0.580 5.223 4.640 0.005 0.000 0.245 245 D C -0.669 175.676 176.300 0.075 0.000 1.115 245 D CA -0.095 53.967 54.000 0.103 0.000 0.917 245 D CB 1.301 42.142 40.800 0.069 0.000 1.192 245 D HN 0.207 nan 8.370 nan 0.000 0.428 246 L N 0.698 122.003 121.223 0.137 0.000 2.526 246 L HA 0.569 4.912 4.340 0.005 0.000 0.263 246 L C -1.546 175.493 176.870 0.282 0.000 0.943 246 L CA -0.458 54.466 54.840 0.139 0.000 0.859 246 L CB 1.762 43.844 42.059 0.038 0.000 1.313 246 L HN 0.431 nan 8.230 nan 0.000 0.406 247 A N 3.403 126.348 122.820 0.208 0.000 2.340 247 A HA 1.042 5.366 4.320 0.005 0.000 0.331 247 A C -0.852 176.821 177.584 0.150 0.000 1.140 247 A CA 0.143 52.276 52.037 0.159 0.000 0.801 247 A CB 1.566 20.612 19.000 0.077 0.000 1.234 247 A HN 1.276 nan 8.150 nan 0.000 0.469 248 A N 1.194 124.007 122.820 -0.012 0.000 2.566 248 A HA 0.823 5.146 4.320 0.005 0.000 0.292 248 A C -0.495 177.066 177.584 -0.039 0.000 1.112 248 A CA -0.688 51.325 52.037 -0.040 0.000 0.707 248 A CB 1.217 20.081 19.000 -0.226 0.000 1.302 248 A HN 0.857 nan 8.150 nan 0.000 0.409 249 R N 1.417 121.888 120.500 -0.049 0.000 2.312 249 R HA 0.329 4.672 4.340 0.005 0.000 0.310 249 R C -0.577 175.624 176.300 -0.166 0.000 1.064 249 R CA -0.403 55.516 56.100 -0.302 0.000 0.983 249 R CB 0.080 30.200 30.300 -0.300 0.000 1.139 249 R HN 0.939 nan 8.270 nan 0.000 0.536 250 Y N 2.342 122.427 120.300 -0.357 0.000 2.315 250 Y HA -0.128 4.425 4.550 0.005 0.000 0.288 250 Y C 1.209 176.982 175.900 -0.212 0.000 1.154 250 Y CA 0.600 58.554 58.100 -0.244 0.000 1.229 250 Y CB 0.524 38.852 38.460 -0.221 0.000 0.980 250 Y HN 0.798 nan 8.280 nan 0.000 0.540 251 G N -1.501 107.207 108.800 -0.152 0.000 2.397 251 G HA2 0.348 4.312 3.960 0.005 0.000 0.453 251 G HA3 0.348 4.312 3.960 0.005 0.000 0.453 251 G C -0.167 174.612 174.900 -0.201 0.000 1.579 251 G CA -0.823 44.181 45.100 -0.161 0.000 0.906 251 G HN 0.653 nan 8.290 nan 0.000 0.675 252 G N 1.600 110.292 108.800 -0.180 0.000 2.536 252 G HA2 0.037 4.000 3.960 0.005 0.000 0.280 252 G HA3 0.037 4.000 3.960 0.005 0.000 0.280 252 G C 0.854 175.553 174.900 -0.335 0.000 1.152 252 G CA 1.231 46.242 45.100 -0.148 0.000 0.970 252 G HN 2.209 nan 8.290 nan 0.000 0.549 253 E N 1.951 121.962 120.200 -0.316 0.000 2.496 253 E HA 0.279 4.632 4.350 0.005 0.000 0.202 253 E C 0.007 176.463 176.600 -0.239 0.000 1.021 253 E CA 0.261 56.408 56.400 -0.421 0.000 1.015 253 E CB 0.088 29.459 29.700 -0.549 0.000 1.102 253 E HN 0.708 nan 8.360 nan 0.000 0.452 254 E N 0.566 120.540 120.200 -0.377 0.000 2.151 254 E HA 0.503 4.856 4.350 0.005 0.000 0.275 254 E C -1.092 175.224 176.600 -0.472 0.000 0.936 254 E CA -0.500 55.766 56.400 -0.222 0.000 0.777 254 E CB 1.093 30.744 29.700 -0.082 0.000 1.108 254 E HN 0.073 nan 8.360 nan 0.000 0.401 255 F N 1.013 120.855 119.950 -0.180 0.000 2.631 255 F HA 0.805 5.334 4.527 0.004 0.000 0.328 255 F C 0.053 175.585 175.800 -0.447 0.000 1.067 255 F CA -1.020 56.819 58.000 -0.268 0.000 0.969 255 F CB 1.806 40.684 39.000 -0.203 0.000 1.332 255 F HN 0.444 nan 8.300 nan 0.000 0.490 256 A N 1.777 124.355 122.820 -0.404 0.000 2.572 256 A HA 0.835 5.158 4.320 0.005 0.000 0.295 256 A C -1.627 175.732 177.584 -0.376 0.000 1.072 256 A CA -0.629 51.015 52.037 -0.656 0.000 0.691 256 A CB 2.126 20.163 19.000 -1.604 0.000 1.291 256 A HN 0.833 nan 8.150 nan 0.000 0.404 257 M N 2.543 122.105 119.600 -0.063 0.000 2.271 257 M HA 0.576 5.059 4.480 0.005 0.000 0.285 257 M C -2.109 174.382 176.300 0.319 0.000 1.059 257 M CA -0.616 54.794 55.300 0.183 0.000 0.940 257 M CB 1.792 34.438 32.600 0.077 0.000 1.636 257 M HN 0.754 nan 8.290 nan 0.000 0.460 258 V N 6.658 126.813 119.914 0.401 0.000 2.513 258 V HA 0.658 4.781 4.120 0.005 0.000 0.299 258 V C -1.294 174.896 176.094 0.160 0.000 1.035 258 V CA -0.543 61.898 62.300 0.234 0.000 0.889 258 V CB 1.946 33.808 31.823 0.065 0.000 0.988 258 V HN 0.903 nan 8.190 nan 0.000 0.440 259 L N 8.232 129.519 121.223 0.107 0.000 2.417 259 L HA 0.476 4.819 4.340 0.005 0.000 0.259 259 L C -2.502 174.398 176.870 0.048 0.000 1.023 259 L CA -1.618 53.269 54.840 0.080 0.000 0.901 259 L CB 1.658 43.756 42.059 0.065 0.000 1.227 259 L HN 0.479 nan 8.230 nan 0.000 0.454 260 P HA 0.075 nan 4.420 nan 0.000 0.270 260 P C 0.910 178.211 177.300 0.001 0.000 1.223 260 P CA 0.252 63.350 63.100 -0.003 0.000 0.785 260 P CB 0.727 32.417 31.700 -0.016 0.000 0.923 261 G N 0.702 109.490 108.800 -0.019 0.000 2.379 261 G HA2 -0.220 3.743 3.960 0.005 0.000 0.297 261 G HA3 -0.220 3.743 3.960 0.005 0.000 0.297 261 G C -0.058 174.839 174.900 -0.004 0.000 1.004 261 G CA 0.377 45.467 45.100 -0.018 0.000 0.921 261 G HN 0.593 nan 8.290 nan 0.000 0.511 262 T N 0.179 114.736 114.554 0.004 0.000 2.829 262 T HA 0.669 5.022 4.350 0.005 0.000 0.280 262 T C 0.557 175.264 174.700 0.011 0.000 0.999 262 T CA 0.153 62.260 62.100 0.011 0.000 0.983 262 T CB 1.754 70.636 68.868 0.023 0.000 0.968 262 T HN 0.894 nan 8.240 nan 0.000 0.446 263 S N 2.779 118.484 115.700 0.009 0.000 2.652 263 S HA 0.401 4.874 4.470 0.005 0.000 0.270 263 S C -1.914 172.695 174.600 0.015 0.000 1.243 263 S CA -1.321 56.884 58.200 0.009 0.000 0.999 263 S CB 0.961 64.164 63.200 0.005 0.000 0.973 263 S HN 0.282 nan 8.310 nan 0.000 0.544 264 P HA -0.050 nan 4.420 nan 0.000 0.216 264 P C 1.741 179.051 177.300 0.017 0.000 1.157 264 P CA 1.896 65.008 63.100 0.020 0.000 0.880 264 P CB -0.516 31.196 31.700 0.019 0.000 0.791 265 G N -0.499 108.309 108.800 0.013 0.000 2.459 265 G HA2 -0.243 3.720 3.960 0.005 0.000 0.217 265 G HA3 -0.243 3.720 3.960 0.005 0.000 0.217 265 G C 1.840 176.747 174.900 0.010 0.000 1.183 265 G CA 1.079 46.185 45.100 0.010 0.000 0.776 265 G HN 0.375 nan 8.290 nan 0.000 0.552 266 G N 1.030 109.836 108.800 0.010 0.000 2.418 266 G HA2 0.040 4.003 3.960 0.005 0.000 0.217 266 G HA3 0.040 4.003 3.960 0.005 0.000 0.217 266 G C 2.066 176.974 174.900 0.014 0.000 1.158 266 G CA 1.596 46.702 45.100 0.011 0.000 0.771 266 G HN 0.687 nan 8.290 nan 0.000 0.545 267 A N 0.722 123.554 122.820 0.019 0.000 1.883 267 A HA -0.055 4.268 4.320 0.005 0.000 0.217 267 A C 2.319 179.914 177.584 0.018 0.000 1.186 267 A CA 1.930 53.981 52.037 0.024 0.000 0.624 267 A CB -0.515 18.504 19.000 0.032 0.000 0.822 267 A HN 0.369 nan 8.150 nan 0.000 0.444 268 R N -0.859 119.650 120.500 0.016 0.000 2.091 268 R HA -0.161 4.182 4.340 0.005 0.000 0.238 268 R C 2.064 178.369 176.300 0.008 0.000 1.136 268 R CA 1.752 57.860 56.100 0.012 0.000 0.959 268 R CB -0.437 29.870 30.300 0.012 0.000 0.856 268 R HN 0.455 nan 8.270 nan 0.000 0.437 269 L N 0.960 122.187 121.223 0.007 0.000 1.994 269 L HA -0.160 4.183 4.340 0.005 0.000 0.208 269 L C 2.078 178.949 176.870 0.000 0.000 1.071 269 L CA 1.709 56.551 54.840 0.003 0.000 0.745 269 L CB -0.398 41.663 42.059 0.004 0.000 0.892 269 L HN 0.239 nan 8.230 nan 0.000 0.431 270 L N -0.818 120.406 121.223 0.003 0.000 2.046 270 L HA -0.200 4.143 4.340 0.005 0.000 0.208 270 L C 2.690 179.556 176.870 -0.007 0.000 1.077 270 L CA 1.131 55.971 54.840 -0.001 0.000 0.747 270 L CB -1.060 41.003 42.059 0.006 0.000 0.896 270 L HN 0.423 nan 8.230 nan 0.000 0.432 271 A N 0.212 123.030 122.820 -0.002 0.000 1.851 271 A HA -0.285 4.038 4.320 0.005 0.000 0.216 271 A C 2.186 179.761 177.584 -0.014 0.000 1.195 271 A CA 2.075 54.108 52.037 -0.008 0.000 0.622 271 A CB -0.600 18.401 19.000 0.001 0.000 0.831 271 A HN 0.358 nan 8.150 nan 0.000 0.444 272 E N -0.011 120.185 120.200 -0.008 0.000 2.118 272 E HA -0.201 4.152 4.350 0.005 0.000 0.195 272 E C 1.998 178.589 176.600 -0.014 0.000 0.992 272 E CA 1.763 58.158 56.400 -0.008 0.000 0.804 272 E CB -0.213 29.485 29.700 -0.003 0.000 0.741 272 E HN 0.612 nan 8.360 nan 0.000 0.458 273 K N -0.362 120.029 120.400 -0.016 0.000 2.148 273 K HA -0.070 4.253 4.320 0.005 0.000 0.204 273 K C 1.889 178.470 176.600 -0.032 0.000 1.050 273 K CA 1.162 57.437 56.287 -0.020 0.000 0.942 273 K CB 0.060 32.550 32.500 -0.017 0.000 0.724 273 K HN 0.077 nan 8.250 nan 0.000 0.446 274 V N 1.504 121.395 119.914 -0.038 0.000 2.379 274 V HA -0.184 3.939 4.120 0.005 0.000 0.245 274 V C 2.598 178.654 176.094 -0.063 0.000 1.044 274 V CA 1.769 64.033 62.300 -0.061 0.000 1.036 274 V CB -0.539 31.243 31.823 -0.069 0.000 0.664 274 V HN 0.399 nan 8.190 nan 0.000 0.453 275 R N 0.310 120.783 120.500 -0.045 0.000 2.073 275 R HA -0.201 4.142 4.340 0.005 0.000 0.234 275 R C 2.529 178.811 176.300 -0.030 0.000 1.134 275 R CA 2.038 58.116 56.100 -0.036 0.000 0.952 275 R CB -0.335 29.953 30.300 -0.020 0.000 0.850 275 R HN 0.414 nan 8.270 nan 0.000 0.433 276 R N 0.217 120.702 120.500 -0.025 0.000 2.073 276 R HA -0.122 4.221 4.340 0.005 0.000 0.234 276 R C 2.257 178.539 176.300 -0.031 0.000 1.134 276 R CA 2.313 58.400 56.100 -0.021 0.000 0.952 276 R CB -0.483 29.807 30.300 -0.017 0.000 0.850 276 R HN 0.470 nan 8.270 nan 0.000 0.433 277 T N -1.710 112.820 114.554 -0.040 0.000 2.867 277 T HA -0.080 4.273 4.350 0.005 0.000 0.268 277 T C 1.950 176.614 174.700 -0.059 0.000 1.057 277 T CA 1.156 63.227 62.100 -0.048 0.000 1.136 277 T CB -0.564 68.273 68.868 -0.052 0.000 0.874 277 T HN 0.110 nan 8.240 nan 0.000 0.466 278 V N 1.603 121.477 119.914 -0.068 0.000 2.343 278 V HA -0.130 3.994 4.120 0.005 0.000 0.247 278 V C 2.674 178.737 176.094 -0.053 0.000 1.051 278 V CA 2.505 64.757 62.300 -0.079 0.000 1.036 278 V CB -0.483 31.281 31.823 -0.098 0.000 0.654 278 V HN 0.694 nan 8.190 nan 0.000 0.451 279 E N 0.096 120.277 120.200 -0.032 0.000 2.106 279 E HA -0.183 4.170 4.350 0.005 0.000 0.192 279 E C 2.030 178.604 176.600 -0.043 0.000 0.984 279 E CA 1.282 57.674 56.400 -0.012 0.000 0.806 279 E CB -0.225 29.480 29.700 0.008 0.000 0.750 279 E HN 0.764 nan 8.360 nan 0.000 0.458 280 S N -0.150 115.520 115.700 -0.051 0.000 2.653 280 S HA -0.014 4.459 4.470 0.005 0.000 0.233 280 S C 1.648 176.200 174.600 -0.080 0.000 0.970 280 S CA 0.157 58.317 58.200 -0.066 0.000 0.947 280 S CB -0.249 62.922 63.200 -0.050 0.000 0.771 280 S HN 0.300 nan 8.310 nan 0.000 0.538 281 L N -0.236 120.940 121.223 -0.078 0.000 2.341 281 L HA 0.142 4.486 4.340 0.005 0.000 0.214 281 L C 0.741 177.551 176.870 -0.100 0.000 1.115 281 L CA 0.056 54.851 54.840 -0.074 0.000 0.820 281 L CB -0.469 41.552 42.059 -0.063 0.000 0.944 281 L HN 0.270 nan 8.230 nan 0.000 0.452 282 Q N 1.003 120.710 119.800 -0.156 0.000 2.443 282 Q HA -0.192 4.151 4.340 0.005 0.000 0.337 282 Q C -0.398 175.550 176.000 -0.088 0.000 1.401 282 Q CA 0.926 56.522 55.803 -0.345 0.000 0.943 282 Q CB -1.871 26.577 28.738 -0.483 0.000 1.177 282 Q HN 0.493 nan 8.270 nan 0.000 0.394 283 I N 1.124 121.726 120.570 0.053 0.000 2.308 283 I HA 0.059 4.232 4.170 0.005 0.000 0.293 283 I C 0.828 177.098 176.117 0.255 0.000 1.078 283 I CA -0.194 61.163 61.300 0.096 0.000 1.292 283 I CB 0.916 38.916 38.000 0.002 0.000 1.423 283 I HN 0.048 nan 8.210 nan 0.000 0.493 284 S N 5.022 120.882 115.700 0.267 0.000 2.558 284 S HA 0.023 4.496 4.470 0.005 0.000 0.293 284 S C -0.305 174.426 174.600 0.218 0.000 1.292 284 S CA 0.407 58.744 58.200 0.228 0.000 1.063 284 S CB 0.022 63.300 63.200 0.130 0.000 0.831 284 S HN 0.569 nan 8.310 nan 0.000 0.499 285 H N 0.608 119.728 119.070 0.083 0.000 3.112 285 H HA 0.315 4.874 4.556 0.006 0.000 0.347 285 H C -0.923 174.462 175.328 0.096 0.000 1.188 285 H CA -1.066 55.111 56.048 0.216 0.000 1.240 285 H CB 1.098 31.047 29.762 0.311 0.000 1.920 285 H HN 0.536 nan 8.280 nan 0.000 0.535 286 D N 2.055 122.289 120.400 -0.275 0.000 2.395 286 D HA 0.019 4.663 4.640 0.005 0.000 0.213 286 D C 1.168 177.164 176.300 -0.508 0.000 1.110 286 D CA 0.059 53.868 54.000 -0.319 0.000 0.835 286 D CB 0.611 41.317 40.800 -0.157 0.000 0.965 286 D HN 0.338 nan 8.370 nan 0.000 0.505 287 Q N 0.860 120.077 119.800 -0.970 0.000 2.062 287 Q HA 0.120 4.463 4.340 0.005 0.000 0.196 287 Q C -0.895 174.693 176.000 -0.687 0.000 0.967 287 Q CA 1.205 56.588 55.803 -0.701 0.000 0.832 287 Q CB -1.175 27.228 28.738 -0.558 0.000 0.899 287 Q HN 0.202 nan 8.270 nan 0.000 0.442 288 P HA -0.085 nan 4.420 nan 0.000 0.224 288 P C -0.817 176.314 177.300 -0.281 0.000 1.142 288 P CA 0.936 63.719 63.100 -0.528 0.000 0.778 288 P CB 0.296 31.883 31.700 -0.188 0.000 0.764 289 R N -5.288 115.044 120.500 -0.279 0.000 6.062 289 R HA -0.038 4.305 4.340 0.005 0.000 0.235 289 R C -2.344 173.850 176.300 -0.176 0.000 0.906 289 R CA -0.884 55.105 56.100 -0.185 0.000 1.411 289 R CB -1.571 28.658 30.300 -0.118 0.000 1.282 289 R HN -0.183 nan 8.270 nan 0.000 0.737 290 P HA -0.264 nan 4.420 nan 0.000 0.233 290 P C 0.860 178.091 177.300 -0.117 0.000 1.100 290 P CA 2.833 65.862 63.100 -0.117 0.000 1.009 290 P CB 0.089 31.739 31.700 -0.084 0.000 0.759 291 G N -2.283 106.447 108.800 -0.116 0.000 3.820 291 G HA2 0.308 4.272 3.960 0.005 0.000 0.293 291 G HA3 0.308 4.272 3.960 0.005 0.000 0.293 291 G C 0.144 174.892 174.900 -0.254 0.000 1.152 291 G CA 0.141 45.157 45.100 -0.140 0.000 0.921 291 G HN 0.405 nan 8.290 nan 0.000 0.544 292 S N -0.514 115.022 115.700 -0.273 0.000 2.690 292 S HA 0.682 5.155 4.470 0.005 0.000 0.285 292 S C -0.340 173.934 174.600 -0.544 0.000 1.135 292 S CA -0.794 57.214 58.200 -0.321 0.000 1.020 292 S CB 1.427 64.558 63.200 -0.114 0.000 1.159 292 S HN 0.279 nan 8.310 nan 0.000 0.534 293 H N -1.249 117.880 119.070 0.098 0.000 2.907 293 H HA 0.436 4.995 4.556 0.005 0.000 0.361 293 H C -0.654 174.759 175.328 0.142 0.000 1.194 293 H CA -0.836 55.282 56.048 0.118 0.000 1.152 293 H CB 0.908 30.707 29.762 0.063 0.000 1.867 293 H HN 0.427 nan 8.280 nan 0.000 0.561 294 L N 1.750 123.110 121.223 0.229 0.000 2.490 294 L HA 0.122 4.465 4.340 0.005 0.000 0.274 294 L C 0.856 177.789 176.870 0.104 0.000 1.201 294 L CA 0.531 55.441 54.840 0.117 0.000 0.869 294 L CB 0.453 42.487 42.059 -0.041 0.000 1.123 294 L HN 0.769 nan 8.230 nan 0.000 0.484 295 T N 0.179 114.798 114.554 0.108 0.000 2.778 295 T HA 0.764 5.117 4.350 0.005 0.000 0.293 295 T C -0.585 174.140 174.700 0.040 0.000 1.144 295 T CA -0.727 61.416 62.100 0.072 0.000 1.010 295 T CB 1.950 70.880 68.868 0.104 0.000 1.325 295 T HN 0.432 nan 8.240 nan 0.000 0.515 296 V N -1.819 118.102 119.914 0.011 0.000 2.925 296 V HA 0.874 4.997 4.120 0.005 0.000 0.311 296 V C -0.575 175.514 176.094 -0.007 0.000 1.104 296 V CA -0.861 61.433 62.300 -0.009 0.000 0.954 296 V CB 1.699 33.492 31.823 -0.050 0.000 1.022 296 V HN 1.069 nan 8.190 nan 0.000 0.427 297 S N 3.382 119.075 115.700 -0.012 0.000 2.525 297 S HA 0.847 5.320 4.470 0.005 0.000 0.290 297 S C -0.460 174.135 174.600 -0.008 0.000 1.152 297 S CA -0.496 57.696 58.200 -0.013 0.000 1.072 297 S CB 1.120 64.304 63.200 -0.027 0.000 1.027 297 S HN 0.704 nan 8.310 nan 0.000 0.500 298 I N 1.614 122.181 120.570 -0.005 0.000 2.534 298 I HA 0.450 4.624 4.170 0.005 0.000 0.288 298 I C 0.272 176.395 176.117 0.010 0.000 1.077 298 I CA -0.655 60.644 61.300 -0.002 0.000 1.051 298 I CB 2.120 40.114 38.000 -0.010 0.000 1.234 298 I HN 0.725 nan 8.210 nan 0.000 0.425 299 G N 5.343 114.154 108.800 0.017 0.000 2.343 299 G HA2 0.621 4.584 3.960 0.005 0.000 0.319 299 G HA3 0.621 4.584 3.960 0.005 0.000 0.319 299 G C -0.885 174.033 174.900 0.030 0.000 1.126 299 G CA -0.342 44.776 45.100 0.030 0.000 0.889 299 G HN 0.316 nan 8.290 nan 0.000 0.457 300 V N 1.807 121.742 119.914 0.035 0.000 2.540 300 V HA 0.715 4.838 4.120 0.005 0.000 0.302 300 V C 0.139 176.262 176.094 0.049 0.000 1.035 300 V CA -0.683 61.641 62.300 0.040 0.000 0.873 300 V CB 1.444 33.287 31.823 0.032 0.000 0.992 300 V HN 1.052 nan 8.190 nan 0.000 0.428 301 S N 2.464 118.201 115.700 0.062 0.000 2.632 301 S HA 0.927 5.400 4.470 0.005 0.000 0.289 301 S C -0.573 174.076 174.600 0.081 0.000 1.115 301 S CA -0.657 57.586 58.200 0.071 0.000 0.889 301 S CB 2.373 65.621 63.200 0.080 0.000 1.116 301 S HN 0.975 nan 8.310 nan 0.000 0.486 302 T N 0.734 115.338 114.554 0.084 0.000 3.047 302 T HA 0.646 4.999 4.350 0.005 0.000 0.340 302 T C -1.773 172.980 174.700 0.088 0.000 1.421 302 T CA -0.564 61.586 62.100 0.083 0.000 1.090 302 T CB 0.723 69.623 68.868 0.054 0.000 1.292 302 T HN 0.810 nan 8.240 nan 0.000 0.480 303 L N 2.400 123.676 121.223 0.089 0.000 2.720 303 L HA 0.728 5.072 4.340 0.005 0.000 0.261 303 L C -1.226 175.627 176.870 -0.029 0.000 1.046 303 L CA -1.225 53.656 54.840 0.069 0.000 0.886 303 L CB 2.417 44.585 42.059 0.181 0.000 1.493 303 L HN 0.503 nan 8.230 nan 0.000 0.407 304 V N 1.504 121.372 119.914 -0.077 0.000 2.378 304 V HA 0.354 4.477 4.120 0.005 0.000 0.288 304 V C -2.272 173.666 176.094 -0.260 0.000 1.016 304 V CA -1.578 60.622 62.300 -0.166 0.000 0.840 304 V CB 1.571 33.333 31.823 -0.102 0.000 0.994 304 V HN 0.516 nan 8.190 nan 0.000 0.431 305 P HA 0.203 nan 4.420 nan 0.000 0.264 305 P C 0.262 177.406 177.300 -0.260 0.000 1.193 305 P CA 0.516 63.197 63.100 -0.699 0.000 0.763 305 P CB 0.609 31.510 31.700 -1.332 0.000 0.810 306 G N 2.007 110.769 108.800 -0.064 0.000 2.471 306 G HA2 0.568 4.531 3.960 0.005 0.000 0.332 306 G HA3 0.568 4.531 3.960 0.005 0.000 0.332 306 G C 0.304 175.224 174.900 0.035 0.000 1.176 306 G CA -0.541 44.553 45.100 -0.010 0.000 0.949 306 G HN 0.570 nan 8.290 nan 0.000 0.488 307 G N -1.081 107.732 108.800 0.023 0.000 2.479 307 G HA2 0.533 4.496 3.960 0.005 0.000 0.275 307 G HA3 0.533 4.496 3.960 0.005 0.000 0.275 307 G C 1.110 176.049 174.900 0.064 0.000 1.421 307 G CA 0.668 45.792 45.100 0.040 0.000 1.059 307 G HN 2.023 nan 8.290 nan 0.000 0.535 308 G N -1.079 107.753 108.800 0.053 0.000 2.550 308 G HA2 0.090 4.053 3.960 0.005 0.000 0.277 308 G HA3 0.090 4.053 3.960 0.005 0.000 0.277 308 G C 1.384 176.323 174.900 0.065 0.000 1.190 308 G CA 1.067 46.197 45.100 0.050 0.000 0.971 308 G HN 1.792 nan 8.290 nan 0.000 0.559 309 G N -0.779 108.053 108.800 0.054 0.000 2.910 309 G HA2 0.162 4.125 3.960 0.005 0.000 0.206 309 G HA3 0.162 4.125 3.960 0.005 0.000 0.206 309 G C 0.680 175.628 174.900 0.080 0.000 1.406 309 G CA 1.537 46.665 45.100 0.046 0.000 0.816 309 G HN 1.568 nan 8.290 nan 0.000 0.669 310 Q N 1.117 120.971 119.800 0.090 0.000 2.813 310 Q HA -0.150 4.193 4.340 0.005 0.000 0.110 310 Q C 0.333 176.399 176.000 0.110 0.000 1.481 310 Q CA 1.227 57.129 55.803 0.164 0.000 0.501 310 Q CB -1.378 27.590 28.738 0.384 0.000 0.666 310 Q HN 0.796 nan 8.270 nan 0.000 0.319 311 T N -1.378 113.026 114.554 -0.250 0.000 2.940 311 T HA 0.652 5.005 4.350 0.005 0.000 0.288 311 T C 1.013 174.955 174.700 -1.263 0.000 1.045 311 T CA -0.402 61.396 62.100 -0.502 0.000 1.018 311 T CB 0.699 69.327 68.868 -0.401 0.000 1.151 311 T HN 0.406 nan 8.240 nan 0.000 0.529 312 F N 0.110 119.196 119.950 -1.440 0.000 2.333 312 F HA 0.125 4.655 4.527 0.005 0.000 0.300 312 F C 2.292 177.700 175.800 -0.653 0.000 1.083 312 F CA 0.122 57.333 58.000 -1.314 0.000 1.395 312 F CB -0.749 37.903 39.000 -0.580 0.000 1.056 312 F HN 0.371 nan 8.300 nan 0.000 0.529 313 R N 0.763 120.449 120.500 -1.355 0.000 2.200 313 R HA -0.098 4.245 4.340 0.005 0.000 0.234 313 R C 2.346 178.369 176.300 -0.462 0.000 1.127 313 R CA 1.170 56.748 56.100 -0.871 0.000 0.989 313 R CB -0.735 29.088 30.300 -0.795 0.000 0.869 313 R HN 0.437 nan 8.270 nan 0.000 0.459 314 V N 1.086 120.721 119.914 -0.465 0.000 2.667 314 V HA -0.134 3.990 4.120 0.005 0.000 0.252 314 V C 1.842 177.847 176.094 -0.149 0.000 1.065 314 V CA 1.161 63.310 62.300 -0.253 0.000 1.083 314 V CB -0.092 31.615 31.823 -0.192 0.000 0.692 314 V HN 0.213 nan 8.190 nan 0.000 0.468 315 L N -0.019 121.095 121.223 -0.181 0.000 2.109 315 L HA 0.023 4.366 4.340 0.005 0.000 0.207 315 L C 2.095 178.983 176.870 0.029 0.000 1.086 315 L CA 1.969 56.819 54.840 0.017 0.000 0.760 315 L CB -0.415 41.727 42.059 0.138 0.000 0.910 315 L HN 0.301 nan 8.230 nan 0.000 0.437 316 I N -0.752 119.810 120.570 -0.014 0.000 2.315 316 I HA -0.228 3.946 4.170 0.005 0.000 0.248 316 I C 2.240 178.364 176.117 0.012 0.000 1.117 316 I CA 1.070 62.395 61.300 0.042 0.000 1.404 316 I CB -0.388 37.646 38.000 0.057 0.000 1.071 316 I HN 0.325 nan 8.210 nan 0.000 0.419 317 E N 0.713 120.889 120.200 -0.040 0.000 2.110 317 E HA -0.218 4.135 4.350 0.005 0.000 0.193 317 E C 2.285 178.880 176.600 -0.008 0.000 0.988 317 E CA 1.265 57.643 56.400 -0.037 0.000 0.804 317 E CB -0.114 29.545 29.700 -0.067 0.000 0.745 317 E HN 0.494 nan 8.360 nan 0.000 0.458 318 M N 0.386 119.990 119.600 0.005 0.000 2.132 318 M HA -0.126 4.357 4.480 0.005 0.000 0.263 318 M C 2.477 178.802 176.300 0.041 0.000 1.065 318 M CA 1.403 56.719 55.300 0.027 0.000 1.122 318 M CB -0.154 32.471 32.600 0.042 0.000 1.365 318 M HN 0.116 nan 8.290 nan 0.000 0.411 319 A N 0.114 122.964 122.820 0.050 0.000 1.930 319 A HA -0.172 4.151 4.320 0.005 0.000 0.217 319 A C 1.758 179.375 177.584 0.054 0.000 1.175 319 A CA 1.754 53.824 52.037 0.055 0.000 0.627 319 A CB -0.638 18.401 19.000 0.063 0.000 0.815 319 A HN 0.392 nan 8.150 nan 0.000 0.443 320 D N -0.607 119.824 120.400 0.051 0.000 2.117 320 D HA -0.138 4.505 4.640 0.005 0.000 0.198 320 D C 2.138 178.483 176.300 0.075 0.000 0.982 320 D CA 1.241 55.275 54.000 0.058 0.000 0.828 320 D CB -0.289 40.534 40.800 0.037 0.000 0.967 320 D HN 0.586 nan 8.370 nan 0.000 0.464 321 Q N 0.308 120.139 119.800 0.052 0.000 2.050 321 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 321 Q C 2.232 178.302 176.000 0.117 0.000 0.980 321 Q CA 1.369 57.215 55.803 0.071 0.000 0.840 321 Q CB -0.088 28.671 28.738 0.035 0.000 0.898 321 Q HN 0.185 nan 8.270 nan 0.000 0.424 322 A N 0.736 123.603 122.820 0.080 0.000 1.908 322 A HA -0.211 4.112 4.320 0.005 0.000 0.218 322 A C 1.999 179.627 177.584 0.074 0.000 1.181 322 A CA 1.342 53.421 52.037 0.070 0.000 0.627 322 A CB -0.695 18.336 19.000 0.052 0.000 0.818 322 A HN 0.385 nan 8.150 nan 0.000 0.445 323 L N -1.793 119.478 121.223 0.081 0.000 2.046 323 L HA -0.136 4.207 4.340 0.005 0.000 0.208 323 L C 2.271 179.198 176.870 0.094 0.000 1.077 323 L CA 2.309 57.192 54.840 0.072 0.000 0.747 323 L CB -0.947 41.154 42.059 0.071 0.000 0.896 323 L HN 0.516 nan 8.230 nan 0.000 0.432 324 Y N 0.187 120.488 120.300 0.002 0.000 2.114 324 Y HA -0.315 4.238 4.550 0.005 0.000 0.284 324 Y C 2.720 178.621 175.900 0.001 0.000 1.143 324 Y CA 2.234 60.334 58.100 0.000 0.000 1.135 324 Y CB -0.350 38.112 38.460 0.003 0.000 0.980 324 Y HN 0.316 nan 8.280 nan 0.000 0.499 325 Q N -0.163 119.705 119.800 0.113 0.000 2.077 325 Q HA -0.242 4.101 4.340 0.005 0.000 0.206 325 Q C 2.492 178.464 176.000 -0.047 0.000 0.989 325 Q CA 2.155 57.970 55.803 0.019 0.000 0.853 325 Q CB -0.542 28.237 28.738 0.067 0.000 0.907 325 Q HN 0.619 nan 8.270 nan 0.000 0.418 326 A N 0.932 123.740 122.820 -0.020 0.000 1.883 326 A HA -0.279 4.044 4.320 0.005 0.000 0.217 326 A C 1.899 179.442 177.584 -0.067 0.000 1.186 326 A CA 1.881 53.900 52.037 -0.029 0.000 0.624 326 A CB -0.428 18.567 19.000 -0.009 0.000 0.822 326 A HN 0.240 nan 8.150 nan 0.000 0.444 327 K N -0.601 119.734 120.400 -0.107 0.000 2.057 327 K HA -0.065 4.258 4.320 0.005 0.000 0.206 327 K C 1.235 177.728 176.600 -0.179 0.000 1.050 327 K CA 1.180 57.379 56.287 -0.147 0.000 0.935 327 K CB -0.164 32.234 32.500 -0.170 0.000 0.715 327 K HN 0.330 nan 8.250 nan 0.000 0.439 328 N N 1.124 119.670 118.700 -0.256 0.000 2.521 328 N HA -0.023 4.720 4.740 0.005 0.000 0.188 328 N C 0.004 175.446 175.510 -0.114 0.000 1.146 328 N CA 0.608 53.521 53.050 -0.228 0.000 0.893 328 N CB 0.069 38.345 38.487 -0.352 0.000 0.975 328 N HN 0.292 nan 8.380 nan 0.000 0.451 329 N N -1.055 117.597 118.700 -0.080 0.000 2.235 329 N HA 0.183 4.926 4.740 0.005 0.000 0.231 329 N C 0.698 176.197 175.510 -0.019 0.000 1.177 329 N CA 0.164 53.192 53.050 -0.038 0.000 0.874 329 N CB 1.293 39.765 38.487 -0.025 0.000 1.097 329 N HN 0.103 nan 8.380 nan 0.000 0.518 330 G N 1.440 110.227 108.800 -0.021 0.000 2.255 330 G HA2 -0.209 3.754 3.960 0.005 0.000 0.196 330 G HA3 -0.209 3.754 3.960 0.005 0.000 0.196 330 G C 0.162 175.076 174.900 0.022 0.000 0.998 330 G CA -0.401 44.706 45.100 0.011 0.000 0.656 330 G HN 0.293 nan 8.290 nan 0.000 0.490 331 R N -1.438 119.055 120.500 -0.012 0.000 3.876 331 R HA -0.213 4.130 4.340 0.005 0.000 0.488 331 R C 0.497 176.810 176.300 0.022 0.000 0.241 331 R CA 0.638 56.730 56.100 -0.013 0.000 1.529 331 R CB -1.269 29.013 30.300 -0.029 0.000 1.077 331 R HN 1.530 nan 8.270 nan 0.000 0.529 332 N N 0.982 119.699 118.700 0.027 0.000 2.705 332 N HA -0.241 4.502 4.740 0.005 0.000 0.255 332 N C -0.968 174.555 175.510 0.022 0.000 1.008 332 N CA 2.217 55.289 53.050 0.037 0.000 0.742 332 N CB -0.445 38.083 38.487 0.069 0.000 0.906 332 N HN 0.537 nan 8.380 nan 0.000 0.541 333 Q N -2.740 117.066 119.800 0.009 0.000 2.737 333 Q HA 0.653 4.996 4.340 0.005 0.000 0.307 333 Q C -1.606 174.395 176.000 0.002 0.000 0.905 333 Q CA -1.132 54.675 55.803 0.007 0.000 0.753 333 Q CB 1.017 29.759 28.738 0.007 0.000 1.463 333 Q HN -0.038 nan 8.270 nan 0.000 0.455 334 V N 0.457 120.374 119.914 0.004 0.000 2.495 334 V HA 0.790 4.913 4.120 0.005 0.000 0.298 334 V C 0.045 176.146 176.094 0.010 0.000 1.031 334 V CA -0.004 62.300 62.300 0.006 0.000 0.871 334 V CB 1.490 33.316 31.823 0.005 0.000 0.988 334 V HN 0.823 nan 8.190 nan 0.000 0.432 335 G N 3.777 112.586 108.800 0.015 0.000 2.420 335 G HA2 0.743 4.706 3.960 0.005 0.000 0.331 335 G HA3 0.743 4.706 3.960 0.005 0.000 0.331 335 G C -1.441 173.474 174.900 0.026 0.000 1.168 335 G CA -0.448 44.665 45.100 0.021 0.000 0.936 335 G HN 0.431 nan 8.290 nan 0.000 0.479 336 L N 0.487 121.727 121.223 0.028 0.000 2.283 336 L HA 0.787 5.130 4.340 0.005 0.000 0.259 336 L C 0.125 177.016 176.870 0.035 0.000 1.027 336 L CA -0.800 54.059 54.840 0.031 0.000 0.828 336 L CB 2.229 44.303 42.059 0.026 0.000 1.380 336 L HN 0.481 nan 8.230 nan 0.000 0.425 337 M N 0.168 119.791 119.600 0.038 0.000 2.389 337 M HA 0.245 4.728 4.480 0.005 0.000 0.291 337 M C -0.815 175.511 176.300 0.043 0.000 1.128 337 M CA -0.088 55.236 55.300 0.039 0.000 0.942 337 M CB 2.551 35.176 32.600 0.042 0.000 1.783 337 M HN 0.790 nan 8.290 nan 0.000 0.501 338 E N 0.777 121.001 120.200 0.039 0.000 2.535 338 E HA 0.222 4.575 4.350 0.005 0.000 0.216 338 E C -0.300 176.325 176.600 0.043 0.000 0.845 338 E CA -0.156 56.269 56.400 0.041 0.000 1.306 338 E CB 1.151 30.870 29.700 0.032 0.000 1.291 338 E HN 0.575 nan 8.360 nan 0.000 0.635 339 Q N 0.000 119.822 119.800 0.036 0.000 2.315 339 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 339 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 339 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 339 Q HN 0.000 nan 8.270 nan 0.000 0.481