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 1q2d_1_A DATA FIRST_RESID 49 DATA SEQUENCE LDFDILTNDG THRNMKLLID LKNIFSRQLP KMPKEYIVKL VFDRHHESMV DATA SEQUENCE ILKNKQKVIG GICFRQYKPQ RFAEVAFLAV TANEQVRGYG TRLMNKFKDH DATA SEQUENCE MQKQNIEYLL TYADNFAIGY FKKQGFTKEH RMPQEKWKGY IKDYDGGTLM DATA SEQUENCE ECYIHPYVDY G 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 49 L HA 0.000 nan 4.340 nan 0.000 0.249 49 L C 0.000 176.763 176.870 -0.179 0.000 1.165 49 L CA 0.000 54.734 54.840 -0.176 0.000 0.813 49 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 50 D N 2.869 123.114 120.400 -0.258 0.000 2.342 50 D HA 0.519 5.162 4.640 0.006 0.000 0.243 50 D C -0.906 175.189 176.300 -0.341 0.000 1.019 50 D CA -0.067 53.842 54.000 -0.152 0.000 0.864 50 D CB 2.003 42.771 40.800 -0.053 0.000 1.315 50 D HN 0.168 nan 8.370 nan 0.000 0.468 51 F N 1.751 121.704 119.950 0.006 0.000 2.307 51 F HA 0.237 4.767 4.527 0.004 0.000 0.369 51 F C 0.246 176.055 175.800 0.014 0.000 1.076 51 F CA -0.766 57.243 58.000 0.016 0.000 1.149 51 F CB 0.852 39.879 39.000 0.044 0.000 1.410 51 F HN -0.133 nan 8.300 nan 0.000 0.481 52 D N 2.580 123.038 120.400 0.096 0.000 2.228 52 D HA 0.357 5.001 4.640 0.006 0.000 0.247 52 D C 0.200 176.532 176.300 0.053 0.000 0.995 52 D CA -0.358 53.682 54.000 0.066 0.000 0.903 52 D CB 2.408 43.225 40.800 0.028 0.000 1.205 52 D HN 0.070 nan 8.370 nan 0.000 0.459 53 I N 1.623 122.212 120.570 0.032 0.000 2.496 53 I HA 0.140 4.313 4.170 0.006 0.000 0.285 53 I C 0.092 176.225 176.117 0.026 0.000 1.080 53 I CA -0.281 61.039 61.300 0.034 0.000 1.404 53 I CB 0.457 38.466 38.000 0.015 0.000 1.403 53 I HN 0.167 nan 8.210 nan 0.000 0.539 54 L N 6.680 127.911 121.223 0.013 0.000 2.381 54 L HA 0.568 4.912 4.340 0.006 0.000 0.274 54 L C -0.335 176.509 176.870 -0.044 0.000 0.988 54 L CA 0.182 55.012 54.840 -0.018 0.000 0.824 54 L CB 1.954 43.991 42.059 -0.037 0.000 1.263 54 L HN 0.620 nan 8.230 nan 0.000 0.410 55 T N 2.496 117.028 114.554 -0.036 0.000 2.903 55 T HA 0.288 4.641 4.350 0.006 0.000 0.299 55 T C -0.488 174.194 174.700 -0.029 0.000 1.093 55 T CA -0.587 61.484 62.100 -0.048 0.000 1.002 55 T CB 1.512 70.361 68.868 -0.031 0.000 1.127 55 T HN 0.450 nan 8.240 nan 0.000 0.488 56 N N 3.079 121.763 118.700 -0.027 0.000 2.484 56 N HA -0.021 4.722 4.740 0.006 0.000 0.295 56 N C 0.330 175.852 175.510 0.020 0.000 1.240 56 N CA -0.182 52.885 53.050 0.028 0.000 1.085 56 N CB 0.059 38.591 38.487 0.075 0.000 1.465 56 N HN 0.606 nan 8.380 nan 0.000 0.496 57 D N 1.114 121.521 120.400 0.012 0.000 2.342 57 D HA 0.129 4.773 4.640 0.006 0.000 0.221 57 D C 1.129 177.425 176.300 -0.008 0.000 1.101 57 D CA 0.199 54.200 54.000 0.002 0.000 0.837 57 D CB -0.417 40.384 40.800 0.002 0.000 0.938 57 D HN 0.407 nan 8.370 nan 0.000 0.508 58 G N 0.620 109.415 108.800 -0.007 0.000 2.168 58 G HA2 -0.287 3.677 3.960 0.006 0.000 0.263 58 G HA3 -0.287 3.677 3.960 0.006 0.000 0.263 58 G C 0.481 175.325 174.900 -0.093 0.000 0.977 58 G CA 0.778 45.852 45.100 -0.044 0.000 0.659 58 G HN 0.777 nan 8.290 nan 0.000 0.533 59 T N -3.077 111.440 114.554 -0.061 0.000 2.922 59 T HA 0.588 4.942 4.350 0.006 0.000 0.285 59 T C 1.294 175.952 174.700 -0.070 0.000 1.005 59 T CA 0.050 62.106 62.100 -0.073 0.000 1.061 59 T CB 1.251 70.118 68.868 -0.003 0.000 1.007 59 T HN 0.219 nan 8.240 nan 0.000 0.502 60 H N 1.846 120.919 119.070 0.006 0.000 2.319 60 H HA -0.113 4.446 4.556 0.006 0.000 0.299 60 H C 2.907 178.237 175.328 0.005 0.000 1.092 60 H CA 2.249 58.299 56.048 0.003 0.000 1.302 60 H CB -0.479 29.282 29.762 -0.003 0.000 1.373 60 H HN 0.781 nan 8.280 nan 0.000 0.497 61 R N 1.664 122.242 120.500 0.129 0.000 2.082 61 R HA -0.147 4.197 4.340 0.006 0.000 0.234 61 R C 2.068 178.392 176.300 0.039 0.000 1.136 61 R CA 1.806 57.945 56.100 0.065 0.000 0.935 61 R CB -1.642 28.685 30.300 0.045 0.000 0.842 61 R HN 0.594 nan 8.270 nan 0.000 0.430 62 N N -0.544 118.174 118.700 0.030 0.000 2.188 62 N HA -0.137 4.607 4.740 0.006 0.000 0.184 62 N C 2.013 177.544 175.510 0.035 0.000 1.018 62 N CA 1.469 54.530 53.050 0.018 0.000 0.858 62 N CB -0.129 38.364 38.487 0.010 0.000 0.989 62 N HN 0.366 nan 8.380 nan 0.000 0.426 63 M N 2.181 121.816 119.600 0.057 0.000 2.108 63 M HA -0.160 4.324 4.480 0.006 0.000 0.261 63 M C 1.973 178.341 176.300 0.113 0.000 1.066 63 M CA 1.618 56.984 55.300 0.111 0.000 1.107 63 M CB -0.260 32.375 32.600 0.058 0.000 1.356 63 M HN -0.081 nan 8.290 nan 0.000 0.406 64 K N -0.282 120.160 120.400 0.070 0.000 2.026 64 K HA -0.154 4.169 4.320 0.006 0.000 0.208 64 K C 1.867 178.481 176.600 0.022 0.000 1.048 64 K CA 1.636 57.953 56.287 0.049 0.000 0.929 64 K CB -0.337 32.185 32.500 0.037 0.000 0.713 64 K HN 0.458 nan 8.250 nan 0.000 0.439 65 L N 0.878 122.102 121.223 0.002 0.000 2.083 65 L HA -0.197 4.147 4.340 0.006 0.000 0.209 65 L C 2.417 179.247 176.870 -0.067 0.000 1.083 65 L CA 0.498 55.314 54.840 -0.040 0.000 0.752 65 L CB -0.434 41.597 42.059 -0.046 0.000 0.899 65 L HN 0.239 nan 8.230 nan 0.000 0.433 66 L N -0.174 121.024 121.223 -0.043 0.000 2.083 66 L HA -0.174 4.170 4.340 0.006 0.000 0.209 66 L C 2.422 179.268 176.870 -0.040 0.000 1.083 66 L CA 1.832 56.595 54.840 -0.129 0.000 0.752 66 L CB -0.765 41.175 42.059 -0.199 0.000 0.899 66 L HN 0.242 nan 8.230 nan 0.000 0.433 67 I N -0.573 120.080 120.570 0.137 0.000 2.252 67 I HA -0.262 3.912 4.170 0.006 0.000 0.245 67 I C 2.102 178.221 176.117 0.002 0.000 1.102 67 I CA 0.909 62.306 61.300 0.163 0.000 1.385 67 I CB -0.303 37.769 38.000 0.120 0.000 1.064 67 I HN 0.203 nan 8.210 nan 0.000 0.414 68 D N 0.936 121.310 120.400 -0.043 0.000 2.123 68 D HA -0.183 4.461 4.640 0.006 0.000 0.196 68 D C 2.207 178.402 176.300 -0.176 0.000 0.992 68 D CA 1.075 55.022 54.000 -0.089 0.000 0.833 68 D CB -0.276 40.474 40.800 -0.083 0.000 0.954 68 D HN 0.224 nan 8.370 nan 0.000 0.455 69 L N 0.975 122.046 121.223 -0.254 0.000 2.046 69 L HA -0.166 4.177 4.340 0.006 0.000 0.208 69 L C 2.260 178.721 176.870 -0.681 0.000 1.077 69 L CA 1.418 55.958 54.840 -0.501 0.000 0.747 69 L CB -0.298 41.452 42.059 -0.516 0.000 0.896 69 L HN -0.006 nan 8.230 nan 0.000 0.432 70 K N 0.723 120.893 120.400 -0.384 0.000 2.097 70 K HA -0.226 4.098 4.320 0.006 0.000 0.206 70 K C 1.545 178.075 176.600 -0.117 0.000 1.049 70 K CA 2.054 58.223 56.287 -0.197 0.000 0.933 70 K CB -0.393 32.129 32.500 0.036 0.000 0.717 70 K HN 0.535 nan 8.250 nan 0.000 0.442 71 N N 0.234 118.870 118.700 -0.106 0.000 2.244 71 N HA -0.049 4.695 4.740 0.006 0.000 0.183 71 N C 2.007 177.476 175.510 -0.067 0.000 1.016 71 N CA 0.896 53.909 53.050 -0.061 0.000 0.866 71 N CB -0.010 38.448 38.487 -0.049 0.000 0.980 71 N HN 0.159 nan 8.380 nan 0.000 0.430 72 I N 0.260 120.748 120.570 -0.137 0.000 2.252 72 I HA -0.236 3.938 4.170 0.006 0.000 0.245 72 I C 1.587 177.723 176.117 0.032 0.000 1.102 72 I CA 1.083 62.330 61.300 -0.089 0.000 1.385 72 I CB -0.273 37.632 38.000 -0.158 0.000 1.064 72 I HN 0.151 nan 8.210 nan 0.000 0.414 73 F N 1.146 121.042 119.950 -0.090 0.000 2.069 73 F HA -0.305 4.226 4.527 0.006 0.000 0.298 73 F C 3.021 178.740 175.800 -0.135 0.000 1.113 73 F CA 1.309 59.226 58.000 -0.139 0.000 1.214 73 F CB -0.470 38.345 39.000 -0.308 0.000 0.978 73 F HN 0.187 nan 8.300 nan 0.000 0.474 74 S N 0.495 116.239 115.700 0.074 0.000 2.368 74 S HA -0.268 4.206 4.470 0.006 0.000 0.225 74 S C 1.873 176.488 174.600 0.025 0.000 1.030 74 S CA 1.251 59.462 58.200 0.018 0.000 0.999 74 S CB -0.569 62.633 63.200 0.003 0.000 0.844 74 S HN 0.230 nan 8.310 nan 0.000 0.459 75 R N 1.439 121.954 120.500 0.024 0.000 2.115 75 R HA 0.104 4.448 4.340 0.006 0.000 0.230 75 R C 2.127 178.443 176.300 0.026 0.000 1.111 75 R CA 1.505 57.615 56.100 0.017 0.000 0.976 75 R CB -0.766 29.537 30.300 0.006 0.000 0.870 75 R HN 0.404 nan 8.270 nan 0.000 0.445 76 Q N -0.382 119.448 119.800 0.050 0.000 2.424 76 Q HA 0.180 4.523 4.340 0.006 0.000 0.204 76 Q C 0.008 176.046 176.000 0.063 0.000 0.933 76 Q CA 0.476 56.312 55.803 0.055 0.000 0.929 76 Q CB 0.694 29.483 28.738 0.085 0.000 1.037 76 Q HN 0.319 nan 8.270 nan 0.000 0.511 77 L N 2.252 123.512 121.223 0.062 0.000 2.678 77 L HA 0.221 4.565 4.340 0.006 0.000 0.250 77 L C -1.593 175.304 176.870 0.045 0.000 1.455 77 L CA -1.008 53.870 54.840 0.064 0.000 0.823 77 L CB 1.201 43.296 42.059 0.061 0.000 1.107 77 L HN -0.117 nan 8.230 nan 0.000 0.514 78 P HA -0.191 nan 4.420 nan 0.000 0.220 78 P C 0.869 178.186 177.300 0.028 0.000 1.144 78 P CA 1.248 64.363 63.100 0.026 0.000 0.800 78 P CB 0.295 32.006 31.700 0.018 0.000 0.772 79 K N -1.537 118.885 120.400 0.036 0.000 2.487 79 K HA 0.111 4.435 4.320 0.006 0.000 0.192 79 K C 0.864 177.482 176.600 0.030 0.000 1.027 79 K CA -0.006 56.297 56.287 0.028 0.000 1.054 79 K CB -0.155 32.362 32.500 0.029 0.000 0.824 79 K HN 0.156 nan 8.250 nan 0.000 0.510 80 M N 1.694 121.325 119.600 0.053 0.000 2.157 80 M HA 0.215 4.699 4.480 0.006 0.000 0.354 80 M C -2.540 173.805 176.300 0.075 0.000 1.170 80 M CA -2.532 52.820 55.300 0.087 0.000 1.060 80 M CB 1.111 33.794 32.600 0.138 0.000 1.615 80 M HN -0.265 nan 8.290 nan 0.000 0.460 81 P HA 0.071 nan 4.420 nan 0.000 0.266 81 P C -0.085 177.283 177.300 0.114 0.000 1.215 81 P CA 0.073 63.223 63.100 0.084 0.000 0.763 81 P CB 0.544 32.292 31.700 0.080 0.000 0.806 82 K N 4.167 124.605 120.400 0.063 0.000 2.044 82 K HA -0.246 4.077 4.320 0.006 0.000 0.210 82 K C 1.759 178.398 176.600 0.065 0.000 1.049 82 K CA 1.611 57.923 56.287 0.043 0.000 0.927 82 K CB -0.050 32.466 32.500 0.026 0.000 0.713 82 K HN 0.512 nan 8.250 nan 0.000 0.443 83 E N 0.031 120.280 120.200 0.082 0.000 2.204 83 E HA -0.251 4.103 4.350 0.006 0.000 0.195 83 E C 1.797 178.484 176.600 0.144 0.000 0.990 83 E CA 1.198 57.653 56.400 0.090 0.000 0.821 83 E CB -0.483 29.264 29.700 0.079 0.000 0.750 83 E HN 0.538 nan 8.360 nan 0.000 0.477 84 Y N 1.379 121.710 120.300 0.051 0.000 2.263 84 Y HA 0.018 4.572 4.550 0.006 0.000 0.292 84 Y C 2.266 178.241 175.900 0.125 0.000 1.130 84 Y CA 1.208 59.362 58.100 0.090 0.000 1.179 84 Y CB -0.195 38.327 38.460 0.103 0.000 0.998 84 Y HN -0.073 nan 8.280 nan 0.000 0.532 85 I N -1.274 119.300 120.570 0.008 0.000 2.179 85 I HA -0.303 3.870 4.170 0.006 0.000 0.242 85 I C 2.265 178.349 176.117 -0.056 0.000 1.088 85 I CA 1.218 62.377 61.300 -0.234 0.000 1.357 85 I CB -0.649 37.125 38.000 -0.377 0.000 1.051 85 I HN 0.038 nan 8.210 nan 0.000 0.409 86 V N 1.194 121.141 119.914 0.055 0.000 2.282 86 V HA -0.363 3.761 4.120 0.006 0.000 0.249 86 V C 2.587 178.819 176.094 0.230 0.000 1.057 86 V CA 2.277 64.709 62.300 0.219 0.000 1.032 86 V CB -0.697 31.201 31.823 0.124 0.000 0.645 86 V HN 0.437 nan 8.190 nan 0.000 0.447 87 K N -0.328 120.113 120.400 0.067 0.000 2.032 87 K HA -0.181 4.143 4.320 0.006 0.000 0.209 87 K C 2.087 178.644 176.600 -0.072 0.000 1.048 87 K CA 1.737 58.035 56.287 0.019 0.000 0.927 87 K CB -0.188 32.309 32.500 -0.004 0.000 0.712 87 K HN 0.409 nan 8.250 nan 0.000 0.441 88 L N 0.317 121.401 121.223 -0.232 0.000 2.072 88 L HA -0.122 4.222 4.340 0.006 0.000 0.205 88 L C 2.405 179.056 176.870 -0.364 0.000 1.079 88 L CA 0.640 55.178 54.840 -0.503 0.000 0.752 88 L CB -0.432 41.249 42.059 -0.631 0.000 0.906 88 L HN 0.035 nan 8.230 nan 0.000 0.436 89 V N -0.300 119.526 119.914 -0.146 0.000 2.392 89 V HA -0.277 3.846 4.120 0.006 0.000 0.249 89 V C 1.745 177.568 176.094 -0.452 0.000 1.059 89 V CA 1.903 64.049 62.300 -0.256 0.000 1.051 89 V CB -0.589 31.013 31.823 -0.368 0.000 0.658 89 V HN 0.289 nan 8.190 nan 0.000 0.455 90 F N 0.187 120.110 119.950 -0.045 0.000 2.641 90 F HA 0.241 4.771 4.527 0.006 0.000 0.302 90 F C 0.827 176.600 175.800 -0.046 0.000 1.098 90 F CA -1.041 56.934 58.000 -0.041 0.000 1.318 90 F CB -0.282 38.693 39.000 -0.042 0.000 1.035 90 F HN 0.298 nan 8.300 nan 0.000 0.551 91 D N 0.244 120.676 120.400 0.053 0.000 2.312 91 D HA 0.082 4.726 4.640 0.006 0.000 0.248 91 D C 1.464 177.761 176.300 -0.006 0.000 1.086 91 D CA -0.728 53.289 54.000 0.028 0.000 0.948 91 D CB 0.684 41.502 40.800 0.029 0.000 1.162 91 D HN 0.298 nan 8.370 nan 0.000 0.446 92 R N 0.788 121.219 120.500 -0.115 0.000 2.159 92 R HA -0.194 4.149 4.340 0.006 0.000 0.237 92 R C 1.182 177.385 176.300 -0.163 0.000 1.131 92 R CA 1.453 57.444 56.100 -0.182 0.000 0.982 92 R CB -0.920 29.202 30.300 -0.296 0.000 0.868 92 R HN 0.597 nan 8.270 nan 0.000 0.453 93 H N -1.036 118.057 119.070 0.037 0.000 2.497 93 H HA 0.126 4.686 4.556 0.006 0.000 0.282 93 H C 0.129 175.354 175.328 -0.171 0.000 1.003 93 H CA 0.202 56.211 56.048 -0.065 0.000 1.307 93 H CB 0.090 29.800 29.762 -0.085 0.000 1.437 93 H HN 0.242 nan 8.280 nan 0.000 0.544 94 H N 0.481 119.526 119.070 -0.041 0.000 2.505 94 H HA 0.301 4.860 4.556 0.006 0.000 0.355 94 H C -0.111 175.055 175.328 -0.270 0.000 1.179 94 H CA -0.187 55.767 56.048 -0.158 0.000 1.343 94 H CB 0.934 30.628 29.762 -0.113 0.000 1.501 94 H HN 0.305 nan 8.280 nan 0.000 0.569 95 E N 0.080 120.025 120.200 -0.425 0.000 2.367 95 E HA 0.562 4.915 4.350 0.006 0.000 0.273 95 E C -1.100 175.151 176.600 -0.581 0.000 0.903 95 E CA -1.031 55.045 56.400 -0.540 0.000 0.764 95 E CB 2.340 31.608 29.700 -0.719 0.000 1.252 95 E HN 0.391 nan 8.360 nan 0.000 0.446 96 S N 1.592 117.155 115.700 -0.228 0.000 2.557 96 S HA 0.428 4.901 4.470 0.006 0.000 0.291 96 S C -0.954 173.722 174.600 0.127 0.000 1.116 96 S CA -0.698 57.501 58.200 -0.002 0.000 0.992 96 S CB 1.133 64.327 63.200 -0.011 0.000 1.028 96 S HN 0.519 nan 8.310 nan 0.000 0.484 97 M N 5.111 124.875 119.600 0.274 0.000 2.180 97 M HA 0.602 5.085 4.480 0.006 0.000 0.350 97 M C -0.869 175.522 176.300 0.151 0.000 1.125 97 M CA -0.652 54.781 55.300 0.223 0.000 1.031 97 M CB 0.580 33.352 32.600 0.287 0.000 1.623 97 M HN 0.562 nan 8.290 nan 0.000 0.451 98 V N 3.281 123.240 119.914 0.075 0.000 2.881 98 V HA 0.636 4.759 4.120 0.006 0.000 0.316 98 V C -0.518 175.528 176.094 -0.080 0.000 1.070 98 V CA -0.859 61.439 62.300 -0.004 0.000 0.976 98 V CB 1.820 33.602 31.823 -0.068 0.000 1.038 98 V HN 0.867 nan 8.190 nan 0.000 0.446 99 I N 3.303 123.764 120.570 -0.181 0.000 2.307 99 I HA 0.392 4.566 4.170 0.006 0.000 0.289 99 I C -0.812 175.082 176.117 -0.372 0.000 1.021 99 I CA -0.313 60.718 61.300 -0.449 0.000 1.224 99 I CB 1.328 39.069 38.000 -0.431 0.000 1.376 99 I HN 0.395 nan 8.210 nan 0.000 0.470 100 L N 8.188 129.183 121.223 -0.380 0.000 2.313 100 L HA 0.454 4.798 4.340 0.006 0.000 0.283 100 L C -0.013 176.702 176.870 -0.259 0.000 1.013 100 L CA -0.313 54.374 54.840 -0.254 0.000 0.816 100 L CB 1.192 43.148 42.059 -0.172 0.000 1.236 100 L HN 0.436 nan 8.230 nan 0.000 0.419 101 K N 2.715 122.991 120.400 -0.208 0.000 2.090 101 K HA 0.273 4.597 4.320 0.006 0.000 0.250 101 K C 0.007 176.542 176.600 -0.108 0.000 1.004 101 K CA -0.833 55.354 56.287 -0.167 0.000 0.919 101 K CB 0.525 32.941 32.500 -0.139 0.000 1.045 101 K HN 0.591 nan 8.250 nan 0.000 0.471 102 N N 4.098 122.752 118.700 -0.076 0.000 3.024 102 N HA -0.239 4.505 4.740 0.006 0.000 0.296 102 N C -0.255 175.227 175.510 -0.046 0.000 1.053 102 N CA 0.833 53.853 53.050 -0.050 0.000 0.866 102 N CB -0.698 37.770 38.487 -0.032 0.000 0.929 102 N HN 0.648 nan 8.380 nan 0.000 0.619 103 K N -1.639 118.730 120.400 -0.052 0.000 3.510 103 K HA -0.327 3.997 4.320 0.006 0.000 0.312 103 K C 0.454 177.028 176.600 -0.043 0.000 1.271 103 K CA 2.076 58.338 56.287 -0.043 0.000 1.002 103 K CB -2.005 30.479 32.500 -0.026 0.000 1.262 103 K HN 0.895 nan 8.250 nan 0.000 0.424 104 Q N -0.666 119.105 119.800 -0.050 0.000 2.147 104 Q HA 0.415 4.759 4.340 0.006 0.000 0.287 104 Q C -0.752 175.216 176.000 -0.054 0.000 0.863 104 Q CA -0.618 55.158 55.803 -0.045 0.000 1.073 104 Q CB 0.881 29.599 28.738 -0.032 0.000 1.298 104 Q HN 0.230 nan 8.270 nan 0.000 0.411 105 K N 0.871 121.227 120.400 -0.074 0.000 2.616 105 K HA 0.338 4.662 4.320 0.006 0.000 0.255 105 K C -1.561 174.971 176.600 -0.113 0.000 0.995 105 K CA -0.488 55.749 56.287 -0.083 0.000 0.860 105 K CB 2.226 34.681 32.500 -0.075 0.000 1.264 105 K HN 0.123 nan 8.250 nan 0.000 0.451 106 V N 6.859 126.707 119.914 -0.111 0.000 2.488 106 V HA 0.182 4.306 4.120 0.006 0.000 0.277 106 V C 1.036 177.050 176.094 -0.134 0.000 1.046 106 V CA -0.013 62.206 62.300 -0.136 0.000 0.986 106 V CB 0.712 32.451 31.823 -0.141 0.000 0.989 106 V HN 0.807 nan 8.190 nan 0.000 0.475 107 I N 1.764 122.240 120.570 -0.158 0.000 4.154 107 I HA 0.763 4.937 4.170 0.006 0.000 0.334 107 I C 0.624 176.687 176.117 -0.089 0.000 1.371 107 I CA 0.096 61.322 61.300 -0.125 0.000 1.110 107 I CB 0.714 38.615 38.000 -0.164 0.000 1.085 107 I HN 0.646 nan 8.210 nan 0.000 0.398 108 G N -0.145 108.593 108.800 -0.103 0.000 2.356 108 G HA2 0.568 4.531 3.960 0.006 0.000 0.294 108 G HA3 0.568 4.531 3.960 0.006 0.000 0.294 108 G C -1.117 173.772 174.900 -0.018 0.000 1.423 108 G CA -0.178 44.906 45.100 -0.027 0.000 0.806 108 G HN 0.541 nan 8.290 nan 0.000 0.527 109 G N -1.436 107.424 108.800 0.101 0.000 2.328 109 G HA2 0.606 4.570 3.960 0.006 0.000 0.295 109 G HA3 0.606 4.570 3.960 0.006 0.000 0.295 109 G C -2.000 173.107 174.900 0.346 0.000 1.413 109 G CA -0.045 45.149 45.100 0.157 0.000 0.817 109 G HN 1.500 nan 8.290 nan 0.000 0.546 110 I N -0.023 120.731 120.570 0.307 0.000 2.512 110 I HA 0.581 4.754 4.170 0.006 0.000 0.287 110 I C -0.663 175.647 176.117 0.323 0.000 1.069 110 I CA -0.819 60.636 61.300 0.258 0.000 1.056 110 I CB 1.348 39.321 38.000 -0.046 0.000 1.229 110 I HN 0.762 nan 8.210 nan 0.000 0.429 111 C N 8.644 128.148 119.300 0.341 0.000 2.295 111 C HA 0.775 5.239 4.460 0.006 0.000 0.331 111 C C -0.378 174.731 174.990 0.198 0.000 1.280 111 C CA -0.408 58.771 59.018 0.269 0.000 1.746 111 C CB -0.504 27.480 27.740 0.408 0.000 2.328 111 C HN 0.676 nan 8.230 nan 0.000 0.521 112 F N 3.672 123.661 119.950 0.065 0.000 2.650 112 F HA 0.782 5.312 4.527 0.005 0.000 0.320 112 F C -0.694 175.097 175.800 -0.016 0.000 1.091 112 F CA -1.265 56.762 58.000 0.045 0.000 0.962 112 F CB 1.210 40.261 39.000 0.086 0.000 1.363 112 F HN 0.602 nan 8.300 nan 0.000 0.482 113 R N 1.619 122.160 120.500 0.069 0.000 2.514 113 R HA 0.366 4.709 4.340 0.006 0.000 0.296 113 R C -1.627 174.672 176.300 -0.001 0.000 1.012 113 R CA -0.521 55.435 56.100 -0.241 0.000 0.897 113 R CB 1.931 31.829 30.300 -0.669 0.000 1.184 113 R HN 0.959 nan 8.270 nan 0.000 0.440 114 Q N 2.910 122.677 119.800 -0.055 0.000 2.235 114 Q HA 0.213 4.556 4.340 0.006 0.000 0.250 114 Q C -1.172 174.588 176.000 -0.400 0.000 0.909 114 Q CA -0.341 55.436 55.803 -0.043 0.000 0.910 114 Q CB 1.630 30.398 28.738 0.049 0.000 1.223 114 Q HN 0.535 nan 8.270 nan 0.000 0.432 115 Y N 1.716 121.802 120.300 -0.356 0.000 2.915 115 Y HA 0.152 4.706 4.550 0.006 0.000 0.350 115 Y C 0.790 176.399 175.900 -0.486 0.000 1.061 115 Y CA -0.629 57.144 58.100 -0.546 0.000 1.179 115 Y CB 0.466 38.249 38.460 -1.129 0.000 1.180 115 Y HN 0.518 nan 8.280 nan 0.000 0.605 116 K N 1.115 121.396 120.400 -0.197 0.000 2.032 116 K HA -0.197 4.126 4.320 0.006 0.000 0.218 116 K C -0.724 175.797 176.600 -0.131 0.000 1.054 116 K CA 1.948 58.154 56.287 -0.135 0.000 0.941 116 K CB -1.446 31.002 32.500 -0.087 0.000 0.720 116 K HN 0.443 nan 8.250 nan 0.000 0.449 117 P HA -0.154 nan 4.420 nan 0.000 0.215 117 P C 1.245 178.473 177.300 -0.120 0.000 1.157 117 P CA 1.440 64.483 63.100 -0.095 0.000 0.874 117 P CB -0.048 31.609 31.700 -0.072 0.000 0.790 118 Q N -1.158 118.501 119.800 -0.236 0.000 2.297 118 Q HA -0.013 4.330 4.340 0.006 0.000 0.204 118 Q C 0.398 176.360 176.000 -0.064 0.000 0.962 118 Q CA 0.553 56.231 55.803 -0.208 0.000 0.879 118 Q CB -0.394 28.050 28.738 -0.491 0.000 0.947 118 Q HN 0.308 nan 8.270 nan 0.000 0.462 119 R N 0.147 120.569 120.500 -0.131 0.000 3.418 119 R HA -0.160 4.183 4.340 0.006 0.000 0.274 119 R C -0.880 175.495 176.300 0.125 0.000 1.108 119 R CA 0.798 56.888 56.100 -0.017 0.000 0.741 119 R CB -2.615 27.707 30.300 0.036 0.000 1.223 119 R HN 0.295 nan 8.270 nan 0.000 0.434 120 F N -2.569 117.427 119.950 0.078 0.000 2.645 120 F HA 0.866 5.397 4.527 0.006 0.000 0.310 120 F C -1.064 174.836 175.800 0.167 0.000 1.102 120 F CA -1.095 56.965 58.000 0.101 0.000 0.952 120 F CB 1.486 40.530 39.000 0.073 0.000 1.326 120 F HN -0.005 nan 8.300 nan 0.000 0.456 121 A N 1.419 124.528 122.820 0.483 0.000 2.475 121 A HA 0.658 4.981 4.320 0.006 0.000 0.301 121 A C -1.484 176.381 177.584 0.469 0.000 1.059 121 A CA -0.694 51.619 52.037 0.460 0.000 0.710 121 A CB 1.677 20.879 19.000 0.337 0.000 1.288 121 A HN 0.970 nan 8.150 nan 0.000 0.408 122 E N 1.527 122.010 120.200 0.471 0.000 2.191 122 E HA 0.535 4.889 4.350 0.006 0.000 0.278 122 E C -1.261 175.492 176.600 0.255 0.000 0.972 122 E CA -0.553 56.032 56.400 0.307 0.000 0.804 122 E CB 1.451 31.343 29.700 0.320 0.000 1.110 122 E HN 0.402 nan 8.360 nan 0.000 0.394 123 V N 4.642 124.639 119.914 0.138 0.000 2.408 123 V HA 0.189 4.313 4.120 0.006 0.000 0.267 123 V C 0.899 176.954 176.094 -0.064 0.000 1.047 123 V CA 0.416 62.748 62.300 0.052 0.000 0.937 123 V CB 0.606 32.396 31.823 -0.055 0.000 0.999 123 V HN 0.913 nan 8.190 nan 0.000 0.472 124 A N 5.255 127.999 122.820 -0.126 0.000 1.862 124 A HA 0.419 4.743 4.320 0.006 0.000 0.211 124 A C 0.459 177.498 177.584 -0.909 0.000 1.220 124 A CA 0.892 52.624 52.037 -0.508 0.000 0.616 124 A CB 0.125 18.839 19.000 -0.477 0.000 0.878 124 A HN 0.606 nan 8.150 nan 0.000 0.453 125 F N -1.901 117.905 119.950 -0.239 0.000 2.601 125 F HA 0.640 5.170 4.527 0.006 0.000 0.309 125 F C -0.776 174.751 175.800 -0.456 0.000 1.089 125 F CA -1.007 56.657 58.000 -0.561 0.000 0.940 125 F CB 2.201 40.363 39.000 -1.397 0.000 1.273 125 F HN 0.136 nan 8.300 nan 0.000 0.450 126 L N 2.470 123.645 121.223 -0.080 0.000 2.455 126 L HA 0.999 5.343 4.340 0.006 0.000 0.264 126 L C -1.383 175.607 176.870 0.199 0.000 0.968 126 L CA -0.414 54.503 54.840 0.129 0.000 0.827 126 L CB 1.813 43.967 42.059 0.157 0.000 1.317 126 L HN 0.870 nan 8.230 nan 0.000 0.407 127 A N 3.365 126.393 122.820 0.348 0.000 2.583 127 A HA 0.780 5.104 4.320 0.006 0.000 0.292 127 A C -2.067 175.634 177.584 0.195 0.000 1.045 127 A CA -0.463 51.733 52.037 0.266 0.000 0.672 127 A CB 1.447 20.675 19.000 0.381 0.000 1.283 127 A HN 0.736 nan 8.150 nan 0.000 0.419 128 V N 0.737 120.725 119.914 0.122 0.000 2.638 128 V HA 0.611 4.734 4.120 0.006 0.000 0.306 128 V C 0.665 176.797 176.094 0.065 0.000 1.052 128 V CA -0.336 62.024 62.300 0.100 0.000 0.885 128 V CB 1.870 33.773 31.823 0.132 0.000 0.999 128 V HN 1.127 nan 8.190 nan 0.000 0.424 129 T N 3.208 117.785 114.554 0.038 0.000 2.937 129 T HA 0.279 4.632 4.350 0.006 0.000 0.316 129 T C 1.469 176.186 174.700 0.028 0.000 1.079 129 T CA 0.571 62.682 62.100 0.018 0.000 1.131 129 T CB 1.078 69.943 68.868 -0.006 0.000 1.000 129 T HN 1.009 nan 8.240 nan 0.000 0.549 130 A N 4.621 127.449 122.820 0.013 0.000 1.881 130 A HA -0.199 4.125 4.320 0.006 0.000 0.219 130 A C 2.015 179.608 177.584 0.014 0.000 1.215 130 A CA 2.232 54.273 52.037 0.007 0.000 0.648 130 A CB -0.842 18.157 19.000 -0.003 0.000 0.832 130 A HN 0.989 nan 8.150 nan 0.000 0.455 131 N N -0.683 118.026 118.700 0.016 0.000 2.626 131 N HA -0.075 4.669 4.740 0.006 0.000 0.193 131 N C 0.293 175.832 175.510 0.048 0.000 1.213 131 N CA 0.979 54.042 53.050 0.022 0.000 0.914 131 N CB -0.037 38.459 38.487 0.015 0.000 0.994 131 N HN 0.564 nan 8.380 nan 0.000 0.447 132 E N -0.034 120.211 120.200 0.074 0.000 2.641 132 E HA 0.118 4.472 4.350 0.006 0.000 0.224 132 E C -0.084 176.601 176.600 0.141 0.000 0.951 132 E CA -0.112 56.379 56.400 0.152 0.000 1.102 132 E CB 0.658 30.485 29.700 0.212 0.000 1.091 132 E HN 0.511 nan 8.360 nan 0.000 0.507 133 Q N 0.328 120.171 119.800 0.071 0.000 2.443 133 Q HA 0.175 4.518 4.340 0.006 0.000 0.232 133 Q C 0.574 176.572 176.000 -0.003 0.000 1.026 133 Q CA -0.005 55.824 55.803 0.042 0.000 0.924 133 Q CB 1.330 30.077 28.738 0.014 0.000 1.256 133 Q HN -0.148 nan 8.270 nan 0.000 0.519 134 V N 0.643 120.551 119.914 -0.012 0.000 5.658 134 V HA -0.303 3.820 4.120 0.006 0.000 0.312 134 V C 0.405 176.448 176.094 -0.084 0.000 0.480 134 V CA 1.629 63.911 62.300 -0.031 0.000 0.684 134 V CB -2.002 29.806 31.823 -0.025 0.000 0.426 134 V HN 0.896 nan 8.190 nan 0.000 1.241 135 R N -0.500 119.899 120.500 -0.169 0.000 2.549 135 R HA 0.472 4.816 4.340 0.006 0.000 0.361 135 R C 1.556 177.617 176.300 -0.399 0.000 0.969 135 R CA 0.417 56.314 56.100 -0.339 0.000 1.158 135 R CB 1.362 31.325 30.300 -0.562 0.000 1.456 135 R HN 1.001 nan 8.270 nan 0.000 0.540 136 G N 0.752 109.443 108.800 -0.183 0.000 2.176 136 G HA2 -0.366 3.598 3.960 0.006 0.000 0.253 136 G HA3 -0.366 3.598 3.960 0.006 0.000 0.253 136 G C 0.631 175.581 174.900 0.083 0.000 0.979 136 G CA 0.330 45.400 45.100 -0.050 0.000 0.641 136 G HN 0.435 nan 8.290 nan 0.000 0.530 137 Y N 0.366 120.752 120.300 0.144 0.000 2.181 137 Y HA 0.011 4.564 4.550 0.006 0.000 0.288 137 Y C 3.069 179.110 175.900 0.235 0.000 1.146 137 Y CA 0.887 59.107 58.100 0.200 0.000 1.164 137 Y CB -0.264 38.278 38.460 0.137 0.000 0.982 137 Y HN 0.314 nan 8.280 nan 0.000 0.515 138 G N -0.825 108.182 108.800 0.345 0.000 2.432 138 G HA2 -0.216 3.747 3.960 0.006 0.000 0.219 138 G HA3 -0.216 3.747 3.960 0.006 0.000 0.219 138 G C 1.593 176.680 174.900 0.311 0.000 1.135 138 G CA 1.591 46.873 45.100 0.303 0.000 0.767 138 G HN 0.290 nan 8.290 nan 0.000 0.550 139 T N 0.211 114.922 114.554 0.261 0.000 2.937 139 T HA 0.022 4.376 4.350 0.006 0.000 0.260 139 T C 2.504 177.302 174.700 0.164 0.000 1.051 139 T CA 0.595 62.813 62.100 0.197 0.000 1.141 139 T CB -0.024 68.926 68.868 0.136 0.000 0.879 139 T HN 0.248 nan 8.240 nan 0.000 0.459 140 R N 0.475 121.084 120.500 0.182 0.000 2.092 140 R HA 0.056 4.400 4.340 0.006 0.000 0.231 140 R C 2.298 178.564 176.300 -0.057 0.000 1.119 140 R CA 0.750 56.888 56.100 0.064 0.000 0.970 140 R CB -0.483 29.924 30.300 0.178 0.000 0.864 140 R HN 0.204 nan 8.270 nan 0.000 0.440 141 L N 0.601 121.953 121.223 0.214 0.000 2.017 141 L HA -0.143 4.200 4.340 0.006 0.000 0.208 141 L C 2.245 179.241 176.870 0.210 0.000 1.073 141 L CA 1.746 56.751 54.840 0.275 0.000 0.745 141 L CB -0.419 41.880 42.059 0.400 0.000 0.894 141 L HN 0.102 nan 8.230 nan 0.000 0.432 142 M N -0.038 119.706 119.600 0.240 0.000 2.117 142 M HA -0.190 4.294 4.480 0.006 0.000 0.262 142 M C 1.942 178.373 176.300 0.218 0.000 1.065 142 M CA 1.636 57.112 55.300 0.294 0.000 1.114 142 M CB -0.802 31.979 32.600 0.301 0.000 1.361 142 M HN 0.349 nan 8.290 nan 0.000 0.408 143 N N 0.144 118.916 118.700 0.120 0.000 2.120 143 N HA -0.163 4.580 4.740 0.006 0.000 0.188 143 N C 1.721 177.241 175.510 0.017 0.000 1.024 143 N CA 1.082 54.174 53.050 0.069 0.000 0.852 143 N CB -0.441 38.066 38.487 0.034 0.000 1.003 143 N HN 0.317 nan 8.380 nan 0.000 0.424 144 K N 0.705 121.070 120.400 -0.059 0.000 2.057 144 K HA -0.049 4.275 4.320 0.006 0.000 0.207 144 K C 2.009 178.646 176.600 0.061 0.000 1.049 144 K CA 0.554 56.788 56.287 -0.089 0.000 0.931 144 K CB -0.648 31.663 32.500 -0.315 0.000 0.714 144 K HN 0.221 nan 8.250 nan 0.000 0.440 145 F N 1.896 121.825 119.950 -0.035 0.000 2.102 145 F HA -0.236 4.294 4.527 0.005 0.000 0.298 145 F C 2.081 177.823 175.800 -0.097 0.000 1.105 145 F CA 1.556 59.523 58.000 -0.056 0.000 1.239 145 F CB 0.124 39.102 39.000 -0.037 0.000 0.991 145 F HN -0.040 nan 8.300 nan 0.000 0.474 146 K N -0.055 120.178 120.400 -0.278 0.000 2.057 146 K HA -0.239 4.085 4.320 0.006 0.000 0.207 146 K C 1.710 178.064 176.600 -0.409 0.000 1.049 146 K CA 1.880 57.851 56.287 -0.526 0.000 0.931 146 K CB -0.491 31.683 32.500 -0.544 0.000 0.714 146 K HN 0.373 nan 8.250 nan 0.000 0.440 147 D N 0.424 120.730 120.400 -0.156 0.000 2.097 147 D HA -0.230 4.413 4.640 0.006 0.000 0.195 147 D C 2.024 178.271 176.300 -0.088 0.000 0.989 147 D CA 1.173 55.144 54.000 -0.048 0.000 0.827 147 D CB 0.039 40.853 40.800 0.023 0.000 0.966 147 D HN 0.260 nan 8.370 nan 0.000 0.456 148 H N -0.369 118.596 119.070 -0.176 0.000 2.353 148 H HA -0.098 4.462 4.556 0.006 0.000 0.300 148 H C 1.872 177.051 175.328 -0.249 0.000 1.090 148 H CA 1.256 57.212 56.048 -0.154 0.000 1.327 148 H CB -0.012 29.696 29.762 -0.089 0.000 1.383 148 H HN 0.192 nan 8.280 nan 0.000 0.508 149 M N 0.819 120.122 119.600 -0.494 0.000 2.213 149 M HA -0.175 4.309 4.480 0.006 0.000 0.263 149 M C 2.412 178.458 176.300 -0.423 0.000 1.062 149 M CA 1.291 56.249 55.300 -0.571 0.000 1.105 149 M CB -1.042 31.080 32.600 -0.797 0.000 1.385 149 M HN 0.462 nan 8.290 nan 0.000 0.417 150 Q N 0.603 120.185 119.800 -0.363 0.000 2.079 150 Q HA -0.162 4.181 4.340 0.006 0.000 0.200 150 Q C 1.766 177.644 176.000 -0.203 0.000 0.974 150 Q CA 1.399 57.048 55.803 -0.256 0.000 0.840 150 Q CB 0.115 28.765 28.738 -0.147 0.000 0.898 150 Q HN 0.447 nan 8.270 nan 0.000 0.430 151 K N -0.243 120.031 120.400 -0.210 0.000 2.283 151 K HA -0.071 4.252 4.320 0.006 0.000 0.202 151 K C 1.673 178.147 176.600 -0.211 0.000 1.048 151 K CA 0.623 56.806 56.287 -0.173 0.000 0.948 151 K CB 0.218 32.631 32.500 -0.144 0.000 0.742 151 K HN 0.215 nan 8.250 nan 0.000 0.458 152 Q N 0.671 120.288 119.800 -0.306 0.000 2.365 152 Q HA -0.011 4.332 4.340 0.006 0.000 0.203 152 Q C -0.211 175.685 176.000 -0.173 0.000 0.929 152 Q CA 0.123 55.772 55.803 -0.256 0.000 0.948 152 Q CB 0.071 28.609 28.738 -0.333 0.000 1.043 152 Q HN 0.249 nan 8.270 nan 0.000 0.505 153 N N 0.330 118.930 118.700 -0.166 0.000 2.754 153 N HA -0.165 4.579 4.740 0.006 0.000 0.248 153 N C -1.123 174.308 175.510 -0.131 0.000 1.093 153 N CA 0.220 53.191 53.050 -0.132 0.000 0.699 153 N CB -0.815 37.617 38.487 -0.092 0.000 1.016 153 N HN 0.125 nan 8.380 nan 0.000 0.552 154 I N 0.913 121.379 120.570 -0.174 0.000 2.353 154 I HA 0.139 4.312 4.170 0.006 0.000 0.293 154 I C 1.544 177.547 176.117 -0.189 0.000 0.992 154 I CA -0.021 61.192 61.300 -0.146 0.000 1.268 154 I CB 1.487 39.383 38.000 -0.175 0.000 1.387 154 I HN 0.314 nan 8.210 nan 0.000 0.478 155 E N 4.891 125.028 120.200 -0.105 0.000 2.216 155 E HA 0.019 4.373 4.350 0.006 0.000 0.192 155 E C -0.689 175.664 176.600 -0.412 0.000 0.973 155 E CA 0.694 56.948 56.400 -0.243 0.000 0.851 155 E CB 0.538 30.199 29.700 -0.064 0.000 0.804 155 E HN 0.541 nan 8.360 nan 0.000 0.477 156 Y N -0.421 119.865 120.300 -0.024 0.000 2.524 156 Y HA 0.437 4.991 4.550 0.006 0.000 0.347 156 Y C -0.607 175.252 175.900 -0.068 0.000 1.005 156 Y CA -0.915 57.152 58.100 -0.054 0.000 1.025 156 Y CB 1.595 40.044 38.460 -0.018 0.000 1.275 156 Y HN -0.165 nan 8.280 nan 0.000 0.460 157 L N 4.048 125.266 121.223 -0.010 0.000 2.322 157 L HA 0.645 4.989 4.340 0.006 0.000 0.281 157 L C -1.027 175.847 176.870 0.007 0.000 1.014 157 L CA -0.691 54.160 54.840 0.019 0.000 0.815 157 L CB 1.640 43.670 42.059 -0.048 0.000 1.247 157 L HN 0.460 nan 8.230 nan 0.000 0.421 158 L N 2.147 123.392 121.223 0.036 0.000 2.381 158 L HA 0.755 5.098 4.340 0.006 0.000 0.268 158 L C -0.360 176.434 176.870 -0.127 0.000 0.997 158 L CA -0.360 54.382 54.840 -0.164 0.000 0.818 158 L CB 2.431 44.242 42.059 -0.414 0.000 1.310 158 L HN 0.531 nan 8.230 nan 0.000 0.416 159 T N 0.507 114.884 114.554 -0.295 0.000 3.012 159 T HA 0.441 4.794 4.350 0.006 0.000 0.330 159 T C -1.413 173.026 174.700 -0.435 0.000 1.321 159 T CA -0.374 61.501 62.100 -0.376 0.000 1.067 159 T CB 0.773 69.225 68.868 -0.693 0.000 1.235 159 T HN 0.267 nan 8.240 nan 0.000 0.479 160 Y N 1.826 121.988 120.300 -0.230 0.000 2.301 160 Y HA 0.658 5.211 4.550 0.006 0.000 0.325 160 Y C 0.752 176.560 175.900 -0.153 0.000 1.203 160 Y CA 0.182 58.188 58.100 -0.157 0.000 1.255 160 Y CB 1.428 39.825 38.460 -0.104 0.000 1.232 160 Y HN 0.874 nan 8.280 nan 0.000 0.501 161 A N 2.101 124.965 122.820 0.075 0.000 2.587 161 A HA 0.662 4.986 4.320 0.006 0.000 0.293 161 A C -1.860 175.758 177.584 0.057 0.000 1.087 161 A CA -0.578 51.502 52.037 0.072 0.000 0.692 161 A CB 1.935 21.006 19.000 0.117 0.000 1.291 161 A HN 0.593 nan 8.150 nan 0.000 0.407 162 D N -0.350 120.054 120.400 0.007 0.000 2.661 162 D HA 0.483 5.127 4.640 0.006 0.000 0.228 162 D C 0.498 176.786 176.300 -0.019 0.000 1.210 162 D CA 0.297 54.302 54.000 0.009 0.000 0.826 162 D CB 1.238 42.048 40.800 0.017 0.000 1.542 162 D HN 0.780 nan 8.370 nan 0.000 0.447 163 N N -0.228 118.487 118.700 0.026 0.000 1.194 163 N HA -0.404 4.339 4.740 0.006 0.000 0.131 163 N C 1.304 176.847 175.510 0.056 0.000 0.688 163 N CA 2.180 55.269 53.050 0.065 0.000 0.927 163 N CB -1.095 37.465 38.487 0.122 0.000 1.224 163 N HN 0.507 nan 8.380 nan 0.000 0.529 164 F N 0.483 120.454 119.950 0.034 0.000 2.161 164 F HA 0.122 4.652 4.527 0.006 0.000 0.300 164 F C 2.189 178.015 175.800 0.042 0.000 1.089 164 F CA 1.478 59.496 58.000 0.030 0.000 1.282 164 F CB -0.757 38.246 39.000 0.005 0.000 1.010 164 F HN 0.363 nan 8.300 nan 0.000 0.485 165 A N 1.613 123.641 122.820 -1.320 0.000 1.978 165 A HA -0.136 4.188 4.320 0.006 0.000 0.220 165 A C 2.333 179.748 177.584 -0.281 0.000 1.170 165 A CA 2.034 53.418 52.037 -1.089 0.000 0.636 165 A CB -1.347 17.226 19.000 -0.713 0.000 0.810 165 A HN 0.607 nan 8.150 nan 0.000 0.448 166 I N -0.414 120.097 120.570 -0.099 0.000 2.127 166 I HA -0.257 3.917 4.170 0.006 0.000 0.241 166 I C 2.738 178.891 176.117 0.059 0.000 1.075 166 I CA 1.349 62.681 61.300 0.053 0.000 1.334 166 I CB -0.796 37.232 38.000 0.046 0.000 1.040 166 I HN 0.406 nan 8.210 nan 0.000 0.405 167 G N -0.280 108.540 108.800 0.034 0.000 2.422 167 G HA2 -0.329 3.634 3.960 0.006 0.000 0.218 167 G HA3 -0.329 3.634 3.960 0.006 0.000 0.218 167 G C 1.641 176.564 174.900 0.039 0.000 1.146 167 G CA 0.740 45.876 45.100 0.060 0.000 0.769 167 G HN 0.390 nan 8.290 nan 0.000 0.547 168 Y N 0.644 120.865 120.300 -0.132 0.000 2.181 168 Y HA -0.029 4.524 4.550 0.006 0.000 0.288 168 Y C 2.297 178.049 175.900 -0.248 0.000 1.146 168 Y CA 1.466 59.438 58.100 -0.213 0.000 1.164 168 Y CB -0.301 37.916 38.460 -0.404 0.000 0.982 168 Y HN 0.198 nan 8.280 nan 0.000 0.515 169 F N 0.254 120.131 119.950 -0.121 0.000 2.325 169 F HA -0.099 4.432 4.527 0.006 0.000 0.299 169 F C 2.169 177.944 175.800 -0.042 0.000 1.090 169 F CA 1.007 58.864 58.000 -0.238 0.000 1.392 169 F CB -0.137 38.629 39.000 -0.390 0.000 1.053 169 F HN -0.060 nan 8.300 nan 0.000 0.521 170 K N 0.587 121.070 120.400 0.139 0.000 2.097 170 K HA -0.158 4.166 4.320 0.006 0.000 0.205 170 K C 1.772 178.417 176.600 0.074 0.000 1.050 170 K CA 1.227 57.594 56.287 0.134 0.000 0.938 170 K CB -0.150 32.403 32.500 0.090 0.000 0.718 170 K HN 0.202 nan 8.250 nan 0.000 0.442 171 K N 0.519 120.900 120.400 -0.032 0.000 2.211 171 K HA -0.090 4.234 4.320 0.006 0.000 0.203 171 K C 1.589 178.157 176.600 -0.054 0.000 1.050 171 K CA 0.849 57.092 56.287 -0.073 0.000 0.945 171 K CB 0.168 32.568 32.500 -0.166 0.000 0.732 171 K HN 0.069 nan 8.250 nan 0.000 0.451 172 Q N -0.536 119.247 119.800 -0.027 0.000 2.320 172 Q HA 0.105 4.449 4.340 0.006 0.000 0.201 172 Q C 0.897 177.073 176.000 0.294 0.000 0.910 172 Q CA 0.653 56.533 55.803 0.130 0.000 0.946 172 Q CB 1.181 30.032 28.738 0.189 0.000 1.062 172 Q HN 0.523 nan 8.270 nan 0.000 0.503 173 G N 0.452 109.389 108.800 0.228 0.000 2.175 173 G HA2 -0.250 3.714 3.960 0.006 0.000 0.244 173 G HA3 -0.250 3.714 3.960 0.006 0.000 0.244 173 G C -0.167 174.810 174.900 0.129 0.000 0.982 173 G CA -0.391 44.800 45.100 0.152 0.000 0.641 173 G HN 0.251 nan 8.290 nan 0.000 0.527 174 F N 1.977 121.966 119.950 0.064 0.000 2.389 174 F HA 0.614 5.144 4.527 0.006 0.000 0.337 174 F C 1.212 177.039 175.800 0.046 0.000 1.112 174 F CA 0.426 58.449 58.000 0.040 0.000 1.192 174 F CB 1.478 40.493 39.000 0.026 0.000 1.185 174 F HN 0.233 nan 8.300 nan 0.000 0.552 175 T N -1.364 113.299 114.554 0.182 0.000 2.916 175 T HA 0.420 4.774 4.350 0.006 0.000 0.292 175 T C 0.473 175.271 174.700 0.163 0.000 1.055 175 T CA -0.978 61.208 62.100 0.144 0.000 1.009 175 T CB 2.001 70.933 68.868 0.105 0.000 1.118 175 T HN 0.583 nan 8.240 nan 0.000 0.497 176 K N 0.074 120.555 120.400 0.136 0.000 2.167 176 K HA 0.093 4.416 4.320 0.006 0.000 0.203 176 K C 0.486 177.154 176.600 0.113 0.000 1.052 176 K CA 0.736 57.097 56.287 0.124 0.000 0.956 176 K CB 0.137 32.674 32.500 0.062 0.000 0.735 176 K HN 0.634 nan 8.250 nan 0.000 0.451 177 E N 0.985 121.249 120.200 0.105 0.000 2.229 177 E HA 0.092 4.446 4.350 0.006 0.000 0.283 177 E C -0.853 175.874 176.600 0.211 0.000 1.030 177 E CA -0.110 56.325 56.400 0.058 0.000 0.836 177 E CB 0.799 30.519 29.700 0.032 0.000 1.068 177 E HN 0.257 nan 8.360 nan 0.000 0.401 178 H N 1.917 120.975 119.070 -0.019 0.000 2.467 178 H HA 0.204 4.764 4.556 0.006 0.000 0.326 178 H C 0.945 176.246 175.328 -0.044 0.000 1.094 178 H CA -0.671 55.353 56.048 -0.040 0.000 1.253 178 H CB 1.472 31.203 29.762 -0.053 0.000 1.439 178 H HN 0.541 nan 8.280 nan 0.000 0.479 179 R N 3.378 123.925 120.500 0.078 0.000 2.312 179 R HA 0.126 4.470 4.340 0.006 0.000 0.205 179 R C 0.327 176.598 176.300 -0.048 0.000 0.904 179 R CA -0.056 56.056 56.100 0.019 0.000 1.052 179 R CB 0.453 30.754 30.300 0.003 0.000 1.014 179 R HN 0.476 nan 8.270 nan 0.000 0.503 180 M N 2.887 122.359 119.600 -0.214 0.000 2.185 180 M HA 0.358 4.842 4.480 0.006 0.000 0.357 180 M C -2.258 173.931 176.300 -0.185 0.000 1.260 180 M CA -2.025 52.977 55.300 -0.496 0.000 1.124 180 M CB 1.119 33.041 32.600 -1.130 0.000 1.600 180 M HN -0.146 nan 8.290 nan 0.000 0.467 181 P HA -0.056 nan 4.420 nan 0.000 0.260 181 P C -0.032 177.187 177.300 -0.134 0.000 1.185 181 P CA 0.299 63.339 63.100 -0.100 0.000 0.763 181 P CB 0.437 32.086 31.700 -0.085 0.000 0.776 182 Q N 4.057 123.771 119.800 -0.145 0.000 2.112 182 Q HA -0.251 4.093 4.340 0.006 0.000 0.206 182 Q C 1.463 177.014 176.000 -0.749 0.000 0.987 182 Q CA 1.581 57.162 55.803 -0.370 0.000 0.858 182 Q CB 0.009 28.594 28.738 -0.254 0.000 0.905 182 Q HN 0.500 nan 8.270 nan 0.000 0.420 183 E N -0.110 119.843 120.200 -0.411 0.000 2.515 183 E HA -0.154 4.200 4.350 0.006 0.000 0.201 183 E C 1.034 177.503 176.600 -0.219 0.000 1.071 183 E CA 0.527 56.728 56.400 -0.331 0.000 0.880 183 E CB 0.091 29.680 29.700 -0.186 0.000 0.828 183 E HN 0.270 nan 8.360 nan 0.000 0.540 184 K N 0.763 121.031 120.400 -0.219 0.000 2.137 184 K HA -0.015 4.309 4.320 0.006 0.000 0.202 184 K C 2.035 178.673 176.600 0.063 0.000 1.052 184 K CA 1.216 57.481 56.287 -0.037 0.000 0.961 184 K CB -0.404 32.081 32.500 -0.025 0.000 0.741 184 K HN 0.488 nan 8.250 nan 0.000 0.452 185 W N 1.795 122.989 121.300 -0.177 0.000 2.812 185 W HA 0.258 4.922 4.660 0.006 0.000 0.263 185 W C 0.305 176.840 176.519 0.026 0.000 1.284 185 W CA -0.629 56.548 57.345 -0.280 0.000 1.430 185 W CB -0.343 28.689 29.460 -0.713 0.000 1.088 185 W HN -0.174 nan 8.180 nan 0.000 0.623 186 K N 1.542 121.663 120.400 -0.464 0.000 2.472 186 K HA 0.199 4.522 4.320 0.006 0.000 0.280 186 K C 1.250 177.787 176.600 -0.106 0.000 1.028 186 K CA 1.801 57.830 56.287 -0.429 0.000 1.045 186 K CB 0.098 32.218 32.500 -0.633 0.000 0.902 186 K HN 0.320 nan 8.250 nan 0.000 0.478 187 G N 3.244 111.992 108.800 -0.087 0.000 2.234 187 G HA2 -0.296 3.667 3.960 0.006 0.000 0.235 187 G HA3 -0.296 3.667 3.960 0.006 0.000 0.235 187 G C 0.389 175.102 174.900 -0.312 0.000 0.997 187 G CA 0.414 45.378 45.100 -0.227 0.000 0.623 187 G HN 0.691 nan 8.290 nan 0.000 0.514 188 Y N -0.101 120.246 120.300 0.079 0.000 2.594 188 Y HA 0.541 5.094 4.550 0.006 0.000 0.283 188 Y C 1.636 177.566 175.900 0.050 0.000 1.140 188 Y CA -0.081 58.053 58.100 0.057 0.000 1.261 188 Y CB 0.596 39.026 38.460 -0.049 0.000 1.358 188 Y HN 0.207 nan 8.280 nan 0.000 0.513 189 I N 1.785 122.523 120.570 0.281 0.000 2.321 189 I HA 0.149 4.323 4.170 0.006 0.000 0.291 189 I C -0.087 176.207 176.117 0.295 0.000 0.998 189 I CA -0.790 60.659 61.300 0.249 0.000 1.227 189 I CB 1.287 39.341 38.000 0.090 0.000 1.368 189 I HN -0.012 nan 8.210 nan 0.000 0.466 190 K N 4.114 124.625 120.400 0.184 0.000 2.524 190 K HA -0.079 4.245 4.320 0.006 0.000 0.279 190 K C -0.262 176.306 176.600 -0.053 0.000 0.993 190 K CA 0.233 56.482 56.287 -0.064 0.000 1.030 190 K CB 0.361 32.655 32.500 -0.343 0.000 0.891 190 K HN 0.413 nan 8.250 nan 0.000 0.488 191 D N 3.847 124.205 120.400 -0.070 0.000 2.428 191 D HA 0.121 4.764 4.640 0.006 0.000 0.221 191 D C -1.404 174.840 176.300 -0.093 0.000 1.123 191 D CA -0.204 53.887 54.000 0.153 0.000 0.869 191 D CB 0.071 41.021 40.800 0.251 0.000 1.032 191 D HN 0.254 nan 8.370 nan 0.000 0.506 192 Y N 2.269 122.642 120.300 0.121 0.000 2.328 192 Y HA 0.219 4.773 4.550 0.006 0.000 0.337 192 Y C 1.492 177.427 175.900 0.058 0.000 1.008 192 Y CA -0.810 57.263 58.100 -0.046 0.000 1.129 192 Y CB 1.526 39.765 38.460 -0.368 0.000 1.185 192 Y HN 0.276 nan 8.280 nan 0.000 0.476 193 D N 2.705 123.214 120.400 0.182 0.000 2.178 193 D HA -0.101 4.542 4.640 0.006 0.000 0.202 193 D C 1.939 178.310 176.300 0.118 0.000 0.974 193 D CA 1.209 55.290 54.000 0.136 0.000 0.841 193 D CB 0.001 40.854 40.800 0.088 0.000 0.953 193 D HN 0.926 nan 8.370 nan 0.000 0.478 194 G N 0.163 109.020 108.800 0.097 0.000 2.956 194 G HA2 0.226 4.190 3.960 0.006 0.000 0.207 194 G HA3 0.226 4.190 3.960 0.006 0.000 0.207 194 G C 0.655 175.580 174.900 0.042 0.000 1.162 194 G CA 0.305 45.434 45.100 0.048 0.000 0.796 194 G HN 0.295 nan 8.290 nan 0.000 0.527 195 G N -1.209 107.655 108.800 0.107 0.000 2.533 195 G HA2 0.486 4.450 3.960 0.006 0.000 0.304 195 G HA3 0.486 4.450 3.960 0.006 0.000 0.304 195 G C -0.948 174.126 174.900 0.289 0.000 1.263 195 G CA -0.431 44.775 45.100 0.176 0.000 0.964 195 G HN -0.024 nan 8.290 nan 0.000 0.479 196 T N 1.618 116.302 114.554 0.215 0.000 2.728 196 T HA 0.284 4.638 4.350 0.006 0.000 0.296 196 T C -0.114 174.601 174.700 0.026 0.000 0.940 196 T CA -0.165 62.007 62.100 0.120 0.000 1.013 196 T CB 1.040 69.952 68.868 0.074 0.000 0.912 196 T HN 0.329 nan 8.240 nan 0.000 0.484 197 L N 5.669 126.839 121.223 -0.088 0.000 2.313 197 L HA 0.487 4.831 4.340 0.006 0.000 0.282 197 L C -0.364 176.451 176.870 -0.092 0.000 1.092 197 L CA 0.292 54.896 54.840 -0.395 0.000 0.831 197 L CB 0.003 41.773 42.059 -0.482 0.000 1.159 197 L HN 0.630 nan 8.230 nan 0.000 0.442 198 M N 4.888 124.347 119.600 -0.235 0.000 2.598 198 M HA 0.525 5.009 4.480 0.006 0.000 0.317 198 M C -0.607 175.586 176.300 -0.179 0.000 1.179 198 M CA -0.610 54.642 55.300 -0.080 0.000 0.936 198 M CB 2.226 34.825 32.600 -0.002 0.000 1.713 198 M HN 0.650 nan 8.290 nan 0.000 0.460 199 E N 0.603 120.717 120.200 -0.144 0.000 2.340 199 E HA 0.625 4.979 4.350 0.006 0.000 0.273 199 E C -1.826 174.605 176.600 -0.281 0.000 0.891 199 E CA -1.008 55.248 56.400 -0.239 0.000 0.757 199 E CB 2.312 31.743 29.700 -0.448 0.000 1.231 199 E HN 0.703 nan 8.360 nan 0.000 0.439 200 C N 3.680 122.644 119.300 -0.561 0.000 2.364 200 C HA 0.487 4.951 4.460 0.006 0.000 0.324 200 C C -1.207 173.597 174.990 -0.311 0.000 1.234 200 C CA -0.577 58.024 59.018 -0.695 0.000 1.417 200 C CB -0.113 26.679 27.740 -1.581 0.000 2.101 200 C HN 0.799 nan 8.230 nan 0.000 0.466 201 Y N 7.015 127.140 120.300 -0.293 0.000 2.377 201 Y HA 0.578 5.132 4.550 0.007 0.000 0.330 201 Y C -0.102 175.583 175.900 -0.358 0.000 1.108 201 Y CA -0.696 57.179 58.100 -0.375 0.000 1.308 201 Y CB 0.447 38.762 38.460 -0.242 0.000 1.216 201 Y HN 0.554 nan 8.280 nan 0.000 0.518 202 I N 7.484 127.494 120.570 -0.932 0.000 2.337 202 I HA 0.076 4.249 4.170 0.006 0.000 0.285 202 I C -0.249 175.295 176.117 -0.955 0.000 1.041 202 I CA -0.501 60.313 61.300 -0.810 0.000 1.199 202 I CB -0.187 37.414 38.000 -0.665 0.000 1.370 202 I HN 0.712 nan 8.210 nan 0.000 0.470 203 H N 9.172 127.770 119.070 -0.787 0.000 2.803 203 H HA 0.183 4.743 4.556 0.006 0.000 0.330 203 H C -1.259 173.845 175.328 -0.373 0.000 1.057 203 H CA -0.625 55.017 56.048 -0.676 0.000 1.458 203 H CB 1.295 30.808 29.762 -0.415 0.000 1.470 203 H HN 0.328 nan 8.280 nan 0.000 0.560 204 P HA -0.216 nan 4.420 nan 0.000 0.218 204 P C -0.511 176.760 177.300 -0.049 0.000 1.146 204 P CA 1.602 64.489 63.100 -0.356 0.000 0.820 204 P CB -0.042 31.459 31.700 -0.332 0.000 0.778 205 Y N -3.478 116.890 120.300 0.112 0.000 2.720 205 Y HA 0.596 5.149 4.550 0.006 0.000 0.264 205 Y C -0.518 175.422 175.900 0.067 0.000 0.989 205 Y CA -1.371 56.792 58.100 0.104 0.000 1.100 205 Y CB -0.332 38.163 38.460 0.059 0.000 1.196 205 Y HN -0.388 nan 8.280 nan 0.000 0.631 206 V N 1.561 121.470 119.914 -0.009 0.000 2.532 206 V HA 0.212 4.336 4.120 0.006 0.000 0.295 206 V C -0.337 175.489 176.094 -0.446 0.000 1.041 206 V CA -0.538 61.566 62.300 -0.326 0.000 0.926 206 V CB 1.797 33.259 31.823 -0.602 0.000 0.992 206 V HN 0.392 nan 8.190 nan 0.000 0.457 207 D N 3.862 124.039 120.400 -0.371 0.000 2.393 207 D HA 0.181 4.825 4.640 0.006 0.000 0.232 207 D C -1.156 174.949 176.300 -0.324 0.000 1.192 207 D CA -0.007 53.842 54.000 -0.251 0.000 0.882 207 D CB 0.182 40.907 40.800 -0.124 0.000 1.038 207 D HN 0.415 nan 8.370 nan 0.000 0.499 208 Y N 1.879 122.146 120.300 -0.055 0.000 2.331 208 Y HA 0.595 5.148 4.550 0.005 0.000 0.338 208 Y C 1.227 177.096 175.900 -0.053 0.000 0.976 208 Y CA -0.389 57.676 58.100 -0.059 0.000 1.137 208 Y CB 2.048 40.457 38.460 -0.085 0.000 1.172 208 Y HN 0.476 nan 8.280 nan 0.000 0.478 209 G N 0.000 108.848 108.800 0.080 0.000 5.446 209 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 209 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 209 G CA 0.000 45.112 45.100 0.021 0.000 0.502 209 G HN 0.000 nan 8.290 nan 0.000 0.925