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 1k0c_1_D DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELDXXXX XXXXXXXXXX XXXXFFDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRG 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.648 174.600 0.080 0.000 1.055 100 S CA 0.000 58.229 58.200 0.049 0.000 1.107 100 S CB 0.000 63.219 63.200 0.032 0.000 0.593 101 R N 2.200 122.743 120.500 0.071 0.000 2.159 101 R HA 0.061 4.396 4.340 -0.008 0.000 0.237 101 R C 1.657 178.051 176.300 0.158 0.000 1.131 101 R CA 1.575 57.728 56.100 0.088 0.000 0.982 101 R CB -0.719 29.611 30.300 0.051 0.000 0.868 101 R HN 0.343 nan 8.270 nan 0.000 0.453 102 I N 1.877 122.557 120.570 0.183 0.000 2.226 102 I HA -0.179 3.986 4.170 -0.008 0.000 0.245 102 I C 1.906 178.339 176.117 0.526 0.000 1.100 102 I CA 1.617 63.120 61.300 0.338 0.000 1.374 102 I CB -1.461 36.711 38.000 0.288 0.000 1.057 102 I HN 0.247 nan 8.210 nan 0.000 0.413 103 T N 1.271 116.030 114.554 0.343 0.000 2.777 103 T HA -0.103 4.243 4.350 -0.008 0.000 0.266 103 T C 1.819 176.686 174.700 0.278 0.000 1.040 103 T CA 0.869 63.162 62.100 0.322 0.000 1.141 103 T CB -0.091 68.869 68.868 0.154 0.000 0.868 103 T HN 0.170 nan 8.240 nan 0.000 0.444 104 K N 0.967 121.486 120.400 0.198 0.000 2.360 104 K HA -0.022 4.294 4.320 -0.008 0.000 0.201 104 K C 1.775 178.458 176.600 0.138 0.000 1.046 104 K CA 0.769 57.135 56.287 0.132 0.000 0.940 104 K CB -0.581 31.978 32.500 0.098 0.000 0.748 104 K HN 0.449 nan 8.250 nan 0.000 0.465 105 F N 0.227 120.213 119.950 0.059 0.000 2.147 105 F HA -0.007 4.513 4.527 -0.011 0.000 0.291 105 F C 1.779 177.525 175.800 -0.091 0.000 1.093 105 F CA 0.801 58.762 58.000 -0.064 0.000 1.263 105 F CB -0.359 38.552 39.000 -0.148 0.000 1.036 105 F HN -0.165 nan 8.300 nan 0.000 0.481 106 F N 1.013 120.961 119.950 -0.003 0.000 2.451 106 F HA -0.099 4.422 4.527 -0.010 0.000 0.299 106 F C 2.141 177.867 175.800 -0.123 0.000 1.101 106 F CA 1.085 59.025 58.000 -0.100 0.000 1.436 106 F CB -0.745 38.312 39.000 0.096 0.000 1.074 106 F HN 0.117 nan 8.300 nan 0.000 0.553 107 Q N 0.649 120.487 119.800 0.063 0.000 2.444 107 Q HA -0.021 4.315 4.340 -0.008 0.000 0.206 107 Q C -0.264 175.697 176.000 -0.065 0.000 0.948 107 Q CA 0.454 56.266 55.803 0.016 0.000 0.946 107 Q CB -0.122 28.637 28.738 0.035 0.000 1.027 107 Q HN 0.539 nan 8.270 nan 0.000 0.513 108 E N -0.367 119.732 120.200 -0.168 0.000 2.762 108 E HA 0.147 4.492 4.350 -0.008 0.000 0.384 108 E C -1.245 175.122 176.600 -0.389 0.000 1.086 108 E CA -0.247 56.028 56.400 -0.208 0.000 0.769 108 E CB 0.221 29.839 29.700 -0.137 0.000 1.560 108 E HN 0.005 nan 8.360 nan 0.000 0.384 109 Q N 1.926 121.465 119.800 -0.435 0.000 2.230 109 Q HA 0.427 4.762 4.340 -0.008 0.000 0.248 109 Q C -2.230 173.471 176.000 -0.498 0.000 0.915 109 Q CA -2.041 53.389 55.803 -0.622 0.000 0.900 109 Q CB 0.917 29.364 28.738 -0.486 0.000 1.229 109 Q HN 0.308 nan 8.270 nan 0.000 0.439 110 P HA -0.023 nan 4.420 nan 0.000 0.271 110 P C 0.030 177.081 177.300 -0.415 0.000 1.233 110 P CA 0.102 62.888 63.100 -0.523 0.000 0.789 110 P CB 0.583 31.938 31.700 -0.575 0.000 0.951 111 L N -0.673 120.423 121.223 -0.212 0.000 2.416 111 L HA 0.119 4.454 4.340 -0.008 0.000 0.216 111 L C 1.238 178.078 176.870 -0.051 0.000 1.098 111 L CA 0.602 55.380 54.840 -0.104 0.000 0.840 111 L CB -0.382 41.632 42.059 -0.075 0.000 0.981 111 L HN 0.497 nan 8.230 nan 0.000 0.462 112 E N 0.158 120.319 120.200 -0.065 0.000 2.456 112 E HA 0.588 4.933 4.350 -0.008 0.000 0.276 112 E C -0.036 176.550 176.600 -0.023 0.000 0.981 112 E CA -0.055 56.323 56.400 -0.037 0.000 0.814 112 E CB 1.776 31.466 29.700 -0.017 0.000 1.382 112 E HN 0.011 nan 8.360 nan 0.000 0.459 113 G N -0.330 108.390 108.800 -0.132 0.000 2.725 113 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.220 113 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.220 113 G C -1.528 173.150 174.900 -0.369 0.000 1.357 113 G CA -0.218 44.814 45.100 -0.113 0.000 0.866 113 G HN 0.524 nan 8.290 nan 0.000 0.548 114 Y N -0.866 119.580 120.300 0.243 0.000 2.512 114 Y HA 0.693 5.228 4.550 -0.026 0.000 0.348 114 Y C 0.632 176.629 175.900 0.163 0.000 0.990 114 Y CA -0.553 57.608 58.100 0.102 0.000 1.033 114 Y CB 2.472 40.942 38.460 0.017 0.000 1.259 114 Y HN 0.603 nan 8.280 nan 0.000 0.461 115 T N 4.182 118.852 114.554 0.192 0.000 2.779 115 T HA 0.452 4.797 4.350 -0.008 0.000 0.280 115 T C -0.995 173.662 174.700 -0.072 0.000 0.987 115 T CA -0.587 61.557 62.100 0.073 0.000 0.966 115 T CB 0.592 69.538 68.868 0.132 0.000 0.933 115 T HN 0.465 nan 8.240 nan 0.000 0.442 116 L N 4.403 125.520 121.223 -0.177 0.000 2.287 116 L HA 0.569 4.904 4.340 -0.008 0.000 0.287 116 L C -1.301 175.347 176.870 -0.369 0.000 1.022 116 L CA -0.828 53.913 54.840 -0.166 0.000 0.814 116 L CB 0.498 42.487 42.059 -0.118 0.000 1.217 116 L HN 0.601 nan 8.230 nan 0.000 0.420 117 F N 3.838 123.735 119.950 -0.088 0.000 2.405 117 F HA 0.416 4.936 4.527 -0.012 0.000 0.355 117 F C 0.614 176.372 175.800 -0.069 0.000 1.121 117 F CA 0.223 58.158 58.000 -0.108 0.000 1.112 117 F CB 1.759 40.805 39.000 0.077 0.000 1.126 117 F HN 0.443 nan 8.300 nan 0.000 0.481 118 S N 1.961 117.657 115.700 -0.007 0.000 2.973 118 S HA 0.546 5.011 4.470 -0.008 0.000 0.317 118 S C -1.938 172.877 174.600 0.358 0.000 1.196 118 S CA -0.464 57.792 58.200 0.094 0.000 0.894 118 S CB 1.465 64.592 63.200 -0.123 0.000 1.292 118 S HN 0.717 nan 8.310 nan 0.000 0.614 119 H N 0.277 119.575 119.070 0.379 0.000 3.079 119 H HA 0.430 4.980 4.556 -0.009 0.000 0.356 119 H C 0.099 175.601 175.328 0.290 0.000 1.221 119 H CA -0.365 55.944 56.048 0.435 0.000 1.185 119 H CB 1.426 31.360 29.762 0.286 0.000 1.882 119 H HN 0.688 nan 8.280 nan 0.000 0.543 120 R N 1.349 121.756 120.500 -0.155 0.000 2.241 120 R HA -0.059 4.276 4.340 -0.008 0.000 0.224 120 R C 1.416 177.892 176.300 0.294 0.000 1.101 120 R CA 1.505 57.590 56.100 -0.026 0.000 0.995 120 R CB 0.309 30.364 30.300 -0.408 0.000 0.870 120 R HN 0.297 nan 8.270 nan 0.000 0.463 121 S N 0.710 116.708 115.700 0.497 0.000 2.387 121 S HA 0.106 4.571 4.470 -0.008 0.000 0.221 121 S C 0.825 175.482 174.600 0.095 0.000 1.041 121 S CA 0.262 58.572 58.200 0.185 0.000 0.959 121 S CB 0.170 63.371 63.200 0.002 0.000 0.843 121 S HN 0.416 nan 8.310 nan 0.000 0.488 122 A N 3.138 126.036 122.820 0.129 0.000 2.519 122 A HA 0.085 4.400 4.320 -0.008 0.000 0.275 122 A C -1.536 176.075 177.584 0.045 0.000 1.082 122 A CA -0.546 51.520 52.037 0.049 0.000 0.841 122 A CB -0.382 18.685 19.000 0.110 0.000 0.984 122 A HN 0.234 nan 8.150 nan 0.000 0.531 123 P HA -0.092 nan 4.420 nan 0.000 0.223 123 P C 1.082 178.250 177.300 -0.221 0.000 1.151 123 P CA 0.877 63.685 63.100 -0.486 0.000 0.787 123 P CB 0.194 30.972 31.700 -1.538 0.000 0.788 124 N N -0.588 118.094 118.700 -0.030 0.000 2.270 124 N HA -0.060 4.675 4.740 -0.008 0.000 0.181 124 N C 1.971 177.529 175.510 0.079 0.000 1.016 124 N CA 1.464 54.614 53.050 0.166 0.000 0.870 124 N CB -0.972 37.673 38.487 0.263 0.000 0.979 124 N HN 0.145 nan 8.380 nan 0.000 0.431 125 G N 0.198 109.025 108.800 0.045 0.000 2.421 125 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.216 125 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.216 125 G C 1.219 176.010 174.900 -0.182 0.000 1.171 125 G CA 0.248 45.309 45.100 -0.064 0.000 0.775 125 G HN 0.224 nan 8.290 nan 0.000 0.543 126 F N 0.912 120.862 119.950 0.001 0.000 2.365 126 F HA 0.116 4.640 4.527 -0.007 0.000 0.300 126 F C 2.499 178.273 175.800 -0.044 0.000 1.090 126 F CA 1.237 59.228 58.000 -0.015 0.000 1.408 126 F CB 0.097 39.075 39.000 -0.036 0.000 1.060 126 F HN 0.096 nan 8.300 nan 0.000 0.534 127 K N 0.471 120.924 120.400 0.087 0.000 2.025 127 K HA -0.128 4.187 4.320 -0.008 0.000 0.207 127 K C 2.024 178.607 176.600 -0.027 0.000 1.049 127 K CA 1.420 57.736 56.287 0.049 0.000 0.933 127 K CB -0.275 32.275 32.500 0.083 0.000 0.714 127 K HN 0.070 nan 8.250 nan 0.000 0.438 128 V N 1.468 121.342 119.914 -0.066 0.000 2.295 128 V HA -0.266 3.849 4.120 -0.008 0.000 0.246 128 V C 2.461 178.408 176.094 -0.245 0.000 1.049 128 V CA 2.028 64.243 62.300 -0.142 0.000 1.024 128 V CB -0.839 30.900 31.823 -0.139 0.000 0.648 128 V HN 0.517 nan 8.190 nan 0.000 0.447 129 A N -0.097 122.563 122.820 -0.268 0.000 1.892 129 A HA -0.232 4.083 4.320 -0.008 0.000 0.218 129 A C 2.202 179.654 177.584 -0.220 0.000 1.188 129 A CA 2.240 54.048 52.037 -0.382 0.000 0.631 129 A CB -0.603 18.302 19.000 -0.158 0.000 0.822 129 A HN 0.504 nan 8.150 nan 0.000 0.447 130 I N -0.566 119.963 120.570 -0.068 0.000 2.076 130 I HA -0.257 3.908 4.170 -0.008 0.000 0.237 130 I C 2.417 178.475 176.117 -0.099 0.000 1.059 130 I CA 1.620 62.899 61.300 -0.035 0.000 1.317 130 I CB -0.511 37.486 38.000 -0.005 0.000 1.037 130 I HN 0.181 nan 8.210 nan 0.000 0.398 131 V N 0.642 120.483 119.914 -0.120 0.000 2.324 131 V HA -0.311 3.804 4.120 -0.008 0.000 0.250 131 V C 2.426 178.418 176.094 -0.170 0.000 1.060 131 V CA 1.610 63.824 62.300 -0.143 0.000 1.042 131 V CB -0.642 31.104 31.823 -0.129 0.000 0.650 131 V HN 0.315 nan 8.190 nan 0.000 0.450 132 L N 1.071 122.162 121.223 -0.220 0.000 1.990 132 L HA -0.194 4.142 4.340 -0.008 0.000 0.213 132 L C 2.787 179.584 176.870 -0.121 0.000 1.072 132 L CA 2.694 57.395 54.840 -0.230 0.000 0.755 132 L CB -1.041 40.637 42.059 -0.635 0.000 0.889 132 L HN 0.593 nan 8.230 nan 0.000 0.432 133 S N -1.903 113.756 115.700 -0.069 0.000 2.402 133 S HA -0.174 4.291 4.470 -0.008 0.000 0.229 133 S C 1.892 176.457 174.600 -0.059 0.000 1.021 133 S CA 0.944 59.182 58.200 0.064 0.000 0.974 133 S CB -0.441 62.859 63.200 0.166 0.000 0.800 133 S HN 0.428 nan 8.310 nan 0.000 0.484 134 E N 1.498 121.627 120.200 -0.118 0.000 2.204 134 E HA 0.081 4.426 4.350 -0.008 0.000 0.194 134 E C 1.569 177.997 176.600 -0.288 0.000 0.989 134 E CA 0.821 57.119 56.400 -0.170 0.000 0.824 134 E CB -0.390 29.206 29.700 -0.173 0.000 0.756 134 E HN 0.620 nan 8.360 nan 0.000 0.477 135 L N -1.346 119.651 121.223 -0.375 0.000 2.592 135 L HA 0.248 4.583 4.340 -0.008 0.000 0.227 135 L C 1.382 177.860 176.870 -0.653 0.000 1.127 135 L CA 0.348 54.780 54.840 -0.679 0.000 0.884 135 L CB -0.015 41.569 42.059 -0.792 0.000 1.065 135 L HN 0.388 nan 8.230 nan 0.000 0.457 136 G N 0.192 108.780 108.800 -0.352 0.000 2.168 136 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.263 136 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.263 136 G C 0.256 174.999 174.900 -0.262 0.000 0.977 136 G CA -0.199 44.753 45.100 -0.247 0.000 0.659 136 G HN 0.274 nan 8.290 nan 0.000 0.533 137 F N 1.679 121.581 119.950 -0.080 0.000 2.484 137 F HA 0.311 4.831 4.527 -0.011 0.000 0.360 137 F C 1.363 177.226 175.800 0.105 0.000 1.101 137 F CA -0.802 57.181 58.000 -0.028 0.000 1.251 137 F CB 0.544 39.447 39.000 -0.163 0.000 1.132 137 F HN 0.094 nan 8.300 nan 0.000 0.570 138 H N 4.025 123.427 119.070 0.554 0.000 2.742 138 H HA 0.178 4.730 4.556 -0.006 0.000 0.302 138 H C -0.707 174.909 175.328 0.479 0.000 1.069 138 H CA -0.113 56.163 56.048 0.379 0.000 1.446 138 H CB 0.244 30.149 29.762 0.239 0.000 1.462 138 H HN 0.648 nan 8.280 nan 0.000 0.499 139 Y N 0.823 121.301 120.300 0.297 0.000 2.588 139 Y HA 0.488 5.033 4.550 -0.008 0.000 0.343 139 Y C -1.180 174.770 175.900 0.083 0.000 1.065 139 Y CA -1.221 57.004 58.100 0.207 0.000 1.038 139 Y CB 1.572 40.121 38.460 0.148 0.000 1.297 139 Y HN 0.299 nan 8.280 nan 0.000 0.467 140 N N 0.836 119.557 118.700 0.035 0.000 2.238 140 N HA 0.447 5.182 4.740 -0.008 0.000 0.302 140 N C -1.500 173.936 175.510 -0.122 0.000 1.072 140 N CA -0.625 52.342 53.050 -0.138 0.000 0.792 140 N CB 2.500 40.923 38.487 -0.105 0.000 1.425 140 N HN 0.781 nan 8.380 nan 0.000 0.478 141 T N 1.536 115.944 114.554 -0.244 0.000 2.867 141 T HA 0.575 4.920 4.350 -0.008 0.000 0.282 141 T C 0.389 174.707 174.700 -0.636 0.000 1.000 141 T CA -0.351 61.482 62.100 -0.446 0.000 1.042 141 T CB 0.980 69.510 68.868 -0.564 0.000 0.973 141 T HN 0.260 nan 8.240 nan 0.000 0.465 142 I N 2.961 123.068 120.570 -0.772 0.000 2.411 142 I HA 0.351 4.516 4.170 -0.008 0.000 0.284 142 I C -0.879 174.885 176.117 -0.589 0.000 1.012 142 I CA -0.698 60.194 61.300 -0.679 0.000 1.119 142 I CB 1.059 38.532 38.000 -0.879 0.000 1.261 142 I HN 0.566 nan 8.210 nan 0.000 0.448 143 F N 6.527 126.373 119.950 -0.172 0.000 2.421 143 F HA 0.362 4.886 4.527 -0.005 0.000 0.358 143 F C 0.351 176.090 175.800 -0.103 0.000 1.115 143 F CA -0.543 57.384 58.000 -0.122 0.000 1.160 143 F CB 0.745 39.659 39.000 -0.142 0.000 1.123 143 F HN 0.178 nan 8.300 nan 0.000 0.508 144 L N 3.341 124.633 121.223 0.114 0.000 2.349 144 L HA 0.191 4.526 4.340 -0.008 0.000 0.275 144 L C 0.012 176.909 176.870 0.045 0.000 1.115 144 L CA -0.393 54.417 54.840 -0.049 0.000 0.820 144 L CB 0.550 42.409 42.059 -0.333 0.000 1.135 144 L HN 0.500 nan 8.230 nan 0.000 0.445 145 D N 2.083 122.463 120.400 -0.034 0.000 2.396 145 D HA 0.138 4.773 4.640 -0.008 0.000 0.225 145 D C 0.460 176.785 176.300 0.041 0.000 1.121 145 D CA -0.206 53.838 54.000 0.072 0.000 0.853 145 D CB 0.781 41.603 40.800 0.037 0.000 1.043 145 D HN 0.236 nan 8.370 nan 0.000 0.500 146 F N 2.232 122.270 119.950 0.147 0.000 2.456 146 F HA 0.050 4.571 4.527 -0.009 0.000 0.298 146 F C 1.991 177.877 175.800 0.144 0.000 1.104 146 F CA 0.369 58.455 58.000 0.144 0.000 1.435 146 F CB -0.301 38.668 39.000 -0.053 0.000 1.078 146 F HN 0.413 nan 8.300 nan 0.000 0.546 147 N N 0.522 119.370 118.700 0.247 0.000 2.084 147 N HA -0.148 4.587 4.740 -0.008 0.000 0.190 147 N C 1.644 177.222 175.510 0.113 0.000 1.030 147 N CA 1.041 54.184 53.050 0.155 0.000 0.849 147 N CB -0.311 38.243 38.487 0.112 0.000 1.012 147 N HN 0.236 nan 8.380 nan 0.000 0.423 148 L N 0.172 121.445 121.223 0.084 0.000 2.478 148 L HA 0.095 4.430 4.340 -0.008 0.000 0.223 148 L C 0.930 177.810 176.870 0.018 0.000 1.140 148 L CA 0.059 54.922 54.840 0.039 0.000 0.842 148 L CB -0.489 41.581 42.059 0.018 0.000 0.953 148 L HN 0.282 nan 8.230 nan 0.000 0.452 149 G N 0.830 109.665 108.800 0.058 0.000 2.272 149 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.280 149 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.280 149 G C 0.548 175.338 174.900 -0.183 0.000 1.067 149 G CA 0.386 45.473 45.100 -0.022 0.000 0.902 149 G HN 0.486 nan 8.290 nan 0.000 0.500 150 E N -0.381 119.732 120.200 -0.145 0.000 2.268 150 E HA -0.126 4.219 4.350 -0.008 0.000 0.195 150 E C 2.039 178.477 176.600 -0.269 0.000 0.995 150 E CA 0.893 57.179 56.400 -0.190 0.000 0.836 150 E CB -0.128 29.462 29.700 -0.183 0.000 0.763 150 E HN 0.929 nan 8.360 nan 0.000 0.491 151 H N -0.312 118.492 119.070 -0.443 0.000 2.563 151 H HA 0.109 4.659 4.556 -0.009 0.000 0.272 151 H C 1.135 176.492 175.328 0.048 0.000 1.005 151 H CA 0.398 56.281 56.048 -0.276 0.000 1.171 151 H CB -0.021 29.533 29.762 -0.346 0.000 1.351 151 H HN 0.078 nan 8.280 nan 0.000 0.602 152 R N 0.352 120.625 120.500 -0.380 0.000 2.365 152 R HA 0.345 4.680 4.340 -0.008 0.000 0.223 152 R C 0.630 176.852 176.300 -0.130 0.000 0.899 152 R CA 0.280 56.219 56.100 -0.268 0.000 1.059 152 R CB 0.741 30.840 30.300 -0.336 0.000 1.086 152 R HN 0.194 nan 8.270 nan 0.000 0.522 153 A N 3.546 126.314 122.820 -0.088 0.000 2.584 153 A HA 0.034 4.349 4.320 -0.008 0.000 0.239 153 A C -1.245 176.289 177.584 -0.083 0.000 1.043 153 A CA -0.817 51.186 52.037 -0.057 0.000 0.756 153 A CB 0.096 19.093 19.000 -0.005 0.000 0.963 153 A HN 0.037 nan 8.150 nan 0.000 0.511 154 P HA -0.215 nan 4.420 nan 0.000 0.216 154 P C 0.918 178.077 177.300 -0.235 0.000 1.150 154 P CA 1.395 64.406 63.100 -0.149 0.000 0.843 154 P CB 0.193 31.819 31.700 -0.122 0.000 0.787 155 E N -0.893 119.124 120.200 -0.305 0.000 2.077 155 E HA -0.153 4.193 4.350 -0.008 0.000 0.193 155 E C 1.923 178.083 176.600 -0.733 0.000 0.989 155 E CA 0.866 56.863 56.400 -0.671 0.000 0.800 155 E CB -0.904 28.241 29.700 -0.924 0.000 0.746 155 E HN 0.308 nan 8.360 nan 0.000 0.452 156 F N 1.115 120.757 119.950 -0.513 0.000 2.293 156 F HA -0.108 4.414 4.527 -0.008 0.000 0.297 156 F C 2.088 177.683 175.800 -0.342 0.000 1.089 156 F CA 0.552 58.312 58.000 -0.400 0.000 1.377 156 F CB -0.073 38.744 39.000 -0.305 0.000 1.051 156 F HN -0.225 nan 8.300 nan 0.000 0.511 157 V N 0.240 119.921 119.914 -0.388 0.000 2.343 157 V HA -0.266 3.849 4.120 -0.008 0.000 0.247 157 V C 2.455 178.268 176.094 -0.468 0.000 1.051 157 V CA 1.958 63.995 62.300 -0.438 0.000 1.036 157 V CB -1.326 30.342 31.823 -0.258 0.000 0.654 157 V HN 0.522 nan 8.190 nan 0.000 0.451 158 S N -0.716 114.754 115.700 -0.383 0.000 2.555 158 S HA -0.033 4.432 4.470 -0.008 0.000 0.230 158 S C 1.645 176.051 174.600 -0.324 0.000 0.978 158 S CA 0.969 58.981 58.200 -0.314 0.000 0.934 158 S CB 0.027 63.079 63.200 -0.247 0.000 0.766 158 S HN 0.350 nan 8.310 nan 0.000 0.533 159 V N 1.331 120.981 119.914 -0.440 0.000 2.492 159 V HA 0.209 4.324 4.120 -0.008 0.000 0.241 159 V C 0.809 176.574 176.094 -0.549 0.000 1.041 159 V CA 0.888 62.964 62.300 -0.372 0.000 1.057 159 V CB -0.437 31.167 31.823 -0.365 0.000 0.711 159 V HN 0.545 nan 8.190 nan 0.000 0.468 160 N N -0.132 118.039 118.700 -0.883 0.000 2.617 160 N HA 0.269 5.004 4.740 -0.008 0.000 0.263 160 N C -2.321 172.600 175.510 -0.982 0.000 1.074 160 N CA -1.766 50.661 53.050 -1.040 0.000 0.841 160 N CB 2.171 40.175 38.487 -0.804 0.000 1.221 160 N HN -0.044 nan 8.380 nan 0.000 0.529 161 P HA -0.142 nan 4.420 nan 0.000 0.217 161 P C 0.931 177.906 177.300 -0.541 0.000 1.148 161 P CA 1.225 63.892 63.100 -0.721 0.000 0.834 161 P CB 0.277 31.535 31.700 -0.736 0.000 0.783 162 N N -0.906 117.418 118.700 -0.626 0.000 2.512 162 N HA -0.047 4.689 4.740 -0.008 0.000 0.183 162 N C 0.340 175.784 175.510 -0.110 0.000 1.073 162 N CA 0.638 53.534 53.050 -0.257 0.000 0.911 162 N CB -0.177 38.255 38.487 -0.092 0.000 0.964 162 N HN -0.128 nan 8.380 nan 0.000 0.447 163 A N 0.461 123.170 122.820 -0.186 0.000 2.822 163 A HA -0.192 4.123 4.320 -0.008 0.000 0.287 163 A C -0.235 177.554 177.584 0.342 0.000 1.479 163 A CA 0.979 53.056 52.037 0.068 0.000 0.779 163 A CB -1.439 17.645 19.000 0.140 0.000 1.022 163 A HN 0.393 nan 8.150 nan 0.000 0.532 164 R N -1.266 119.397 120.500 0.270 0.000 2.867 164 R HA 0.723 5.058 4.340 -0.008 0.000 0.268 164 R C 0.022 176.582 176.300 0.434 0.000 1.014 164 R CA 0.009 56.317 56.100 0.347 0.000 0.946 164 R CB 1.902 32.325 30.300 0.205 0.000 1.208 164 R HN 0.910 nan 8.270 nan 0.000 0.477 165 V N -1.144 119.012 119.914 0.402 0.000 2.994 165 V HA 0.677 4.792 4.120 -0.008 0.000 0.318 165 V C -2.195 174.047 176.094 0.248 0.000 1.085 165 V CA -2.078 60.449 62.300 0.377 0.000 0.998 165 V CB 1.636 33.683 31.823 0.372 0.000 1.063 165 V HN 0.638 nan 8.190 nan 0.000 0.447 166 P HA 0.605 nan 4.420 nan 0.000 0.276 166 P C -0.805 176.652 177.300 0.262 0.000 1.244 166 P CA -0.226 62.999 63.100 0.209 0.000 0.801 166 P CB 1.611 33.372 31.700 0.103 0.000 1.006 167 A N 1.649 124.660 122.820 0.318 0.000 2.427 167 A HA 0.592 4.907 4.320 -0.008 0.000 0.298 167 A C -1.567 176.216 177.584 0.332 0.000 1.036 167 A CA -0.591 51.641 52.037 0.325 0.000 0.701 167 A CB 1.086 20.295 19.000 0.348 0.000 1.250 167 A HN 0.500 nan 8.150 nan 0.000 0.412 168 L N 3.103 124.449 121.223 0.206 0.000 2.346 168 L HA 0.716 5.051 4.340 -0.008 0.000 0.276 168 L C -1.194 175.756 176.870 0.133 0.000 1.006 168 L CA -0.493 54.435 54.840 0.146 0.000 0.817 168 L CB 1.499 43.572 42.059 0.023 0.000 1.272 168 L HN 0.568 nan 8.230 nan 0.000 0.421 169 I N 3.999 124.635 120.570 0.111 0.000 2.354 169 I HA 0.249 4.415 4.170 -0.008 0.000 0.286 169 I C -0.459 175.503 176.117 -0.259 0.000 1.007 169 I CA -0.400 60.883 61.300 -0.027 0.000 1.167 169 I CB 1.182 39.198 38.000 0.027 0.000 1.320 169 I HN 0.562 nan 8.210 nan 0.000 0.458 170 D N 6.444 126.744 120.400 -0.166 0.000 2.494 170 D HA 0.081 4.716 4.640 -0.008 0.000 0.217 170 D C 1.356 177.487 176.300 -0.281 0.000 1.153 170 D CA -0.160 53.733 54.000 -0.178 0.000 0.954 170 D CB 0.462 41.281 40.800 0.032 0.000 1.034 170 D HN 0.343 nan 8.370 nan 0.000 0.518 171 H N 2.439 121.407 119.070 -0.171 0.000 2.353 171 H HA -0.147 4.405 4.556 -0.006 0.000 0.298 171 H C 1.930 177.180 175.328 -0.131 0.000 1.103 171 H CA 1.498 57.468 56.048 -0.130 0.000 1.293 171 H CB -0.393 29.284 29.762 -0.141 0.000 1.372 171 H HN 0.545 nan 8.280 nan 0.000 0.501 172 G N 0.883 109.623 108.800 -0.101 0.000 2.469 172 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.219 172 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.219 172 G C 1.299 176.184 174.900 -0.026 0.000 1.150 172 G CA 0.671 45.727 45.100 -0.073 0.000 0.763 172 G HN 0.316 nan 8.290 nan 0.000 0.561 173 M N 1.529 121.117 119.600 -0.020 0.000 3.376 173 M HA 0.171 4.646 4.480 -0.008 0.000 0.218 173 M C -0.342 175.969 176.300 0.019 0.000 1.295 173 M CA -0.175 55.136 55.300 0.019 0.000 1.386 173 M CB 0.048 32.684 32.600 0.061 0.000 1.205 173 M HN -0.009 nan 8.290 nan 0.000 0.496 174 D N 1.548 121.959 120.400 0.017 0.000 2.737 174 D HA -0.180 4.455 4.640 -0.008 0.000 0.238 174 D C -0.384 175.940 176.300 0.039 0.000 1.157 174 D CA 0.733 54.749 54.000 0.027 0.000 0.694 174 D CB -1.492 39.322 40.800 0.023 0.000 1.021 174 D HN 0.538 nan 8.370 nan 0.000 0.420 175 N N -1.533 117.196 118.700 0.048 0.000 2.716 175 N HA -0.241 4.494 4.740 -0.008 0.000 0.250 175 N C 0.042 175.574 175.510 0.035 0.000 1.033 175 N CA 0.395 53.480 53.050 0.058 0.000 0.727 175 N CB -1.007 37.556 38.487 0.127 0.000 0.950 175 N HN 0.527 nan 8.380 nan 0.000 0.541 176 L N 0.027 121.250 121.223 -0.001 0.000 2.453 176 L HA 0.248 4.583 4.340 -0.008 0.000 0.272 176 L C 0.590 177.453 176.870 -0.012 0.000 1.182 176 L CA 0.312 55.150 54.840 -0.004 0.000 0.858 176 L CB 0.959 43.004 42.059 -0.024 0.000 1.120 176 L HN 0.201 nan 8.230 nan 0.000 0.474 177 S N 5.581 121.297 115.700 0.028 0.000 2.451 177 S HA 0.749 5.214 4.470 -0.008 0.000 0.301 177 S C -0.615 174.031 174.600 0.076 0.000 1.116 177 S CA -0.664 57.578 58.200 0.069 0.000 1.093 177 S CB 0.347 63.604 63.200 0.094 0.000 1.017 177 S HN 0.515 nan 8.310 nan 0.000 0.482 178 I N 6.040 126.650 120.570 0.067 0.000 2.500 178 I HA 0.444 4.609 4.170 -0.008 0.000 0.286 178 I C -0.332 175.864 176.117 0.130 0.000 1.063 178 I CA -0.805 60.505 61.300 0.017 0.000 1.062 178 I CB 1.202 39.079 38.000 -0.205 0.000 1.223 178 I HN 0.664 nan 8.210 nan 0.000 0.435 179 W N 4.310 125.568 121.300 -0.070 0.000 2.481 179 W HA 0.670 5.327 4.660 -0.006 0.000 0.369 179 W C -0.360 176.138 176.519 -0.035 0.000 1.235 179 W CA -0.981 56.335 57.345 -0.048 0.000 1.344 179 W CB 0.225 29.639 29.460 -0.077 0.000 1.360 179 W HN 0.460 nan 8.180 nan 0.000 0.658 180 E N 0.196 120.485 120.200 0.148 0.000 7.494 180 E HA -0.188 4.157 4.350 -0.008 0.000 0.356 180 E C 1.157 177.726 176.600 -0.051 0.000 0.670 180 E CA 0.946 57.340 56.400 -0.009 0.000 1.219 180 E CB -0.848 28.718 29.700 -0.224 0.000 0.933 180 E HN 0.625 nan 8.360 nan 0.000 0.264 181 S N 1.755 117.451 115.700 -0.008 0.000 2.383 181 S HA -0.184 4.281 4.470 -0.008 0.000 0.229 181 S C 1.828 176.371 174.600 -0.095 0.000 1.030 181 S CA 1.499 59.685 58.200 -0.024 0.000 1.002 181 S CB -0.180 63.039 63.200 0.031 0.000 0.829 181 S HN 0.678 nan 8.310 nan 0.000 0.467 182 G N 1.676 110.385 108.800 -0.152 0.000 2.421 182 G HA2 0.046 4.001 3.960 -0.008 0.000 0.216 182 G HA3 0.046 4.001 3.960 -0.008 0.000 0.216 182 G C 1.681 176.442 174.900 -0.231 0.000 1.171 182 G CA 0.917 45.871 45.100 -0.242 0.000 0.775 182 G HN 0.786 nan 8.290 nan 0.000 0.543 183 A N 0.711 123.399 122.820 -0.221 0.000 1.898 183 A HA 0.083 4.398 4.320 -0.008 0.000 0.216 183 A C 2.401 179.908 177.584 -0.130 0.000 1.181 183 A CA 1.198 53.119 52.037 -0.193 0.000 0.620 183 A CB -0.348 18.494 19.000 -0.263 0.000 0.819 183 A HN 0.375 nan 8.150 nan 0.000 0.442 184 I N -0.067 120.430 120.570 -0.122 0.000 2.208 184 I HA -0.289 3.876 4.170 -0.008 0.000 0.245 184 I C 2.388 178.457 176.117 -0.081 0.000 1.097 184 I CA 1.174 62.423 61.300 -0.085 0.000 1.363 184 I CB -0.369 37.586 38.000 -0.076 0.000 1.051 184 I HN 0.315 nan 8.210 nan 0.000 0.413 185 L N 0.141 121.293 121.223 -0.118 0.000 2.017 185 L HA -0.232 4.103 4.340 -0.008 0.000 0.208 185 L C 2.592 179.334 176.870 -0.213 0.000 1.073 185 L CA 1.576 56.328 54.840 -0.147 0.000 0.745 185 L CB -0.646 41.328 42.059 -0.142 0.000 0.894 185 L HN 0.313 nan 8.230 nan 0.000 0.432 186 L N -1.117 119.967 121.223 -0.232 0.000 2.046 186 L HA -0.256 4.080 4.340 -0.008 0.000 0.208 186 L C 2.776 179.491 176.870 -0.257 0.000 1.077 186 L CA 1.139 55.777 54.840 -0.336 0.000 0.747 186 L CB -0.899 41.020 42.059 -0.233 0.000 0.896 186 L HN 0.399 nan 8.230 nan 0.000 0.432 187 H N 0.838 119.789 119.070 -0.198 0.000 2.319 187 H HA -0.176 4.395 4.556 0.025 0.000 0.299 187 H C 2.268 177.520 175.328 -0.125 0.000 1.092 187 H CA 1.841 57.807 56.048 -0.136 0.000 1.302 187 H CB 0.065 29.761 29.762 -0.111 0.000 1.373 187 H HN 0.273 nan 8.280 nan 0.000 0.497 188 L N 0.681 121.857 121.223 -0.078 0.000 2.027 188 L HA -0.160 4.176 4.340 -0.008 0.000 0.206 188 L C 3.078 179.948 176.870 0.001 0.000 1.074 188 L CA 1.362 56.178 54.840 -0.039 0.000 0.745 188 L CB -0.445 41.609 42.059 -0.008 0.000 0.898 188 L HN 0.217 nan 8.230 nan 0.000 0.433 189 V N -3.159 116.642 119.914 -0.189 0.000 2.515 189 V HA -0.172 3.943 4.120 -0.008 0.000 0.250 189 V C 1.925 177.900 176.094 -0.197 0.000 1.058 189 V CA 1.999 64.152 62.300 -0.244 0.000 1.064 189 V CB -0.912 30.542 31.823 -0.615 0.000 0.675 189 V HN 0.369 nan 8.190 nan 0.000 0.461 190 N N 0.864 119.388 118.700 -0.292 0.000 2.142 190 N HA -0.111 4.624 4.740 -0.008 0.000 0.186 190 N C 1.860 177.399 175.510 0.048 0.000 1.023 190 N CA 1.745 54.755 53.050 -0.066 0.000 0.852 190 N CB -0.342 38.078 38.487 -0.111 0.000 0.998 190 N HN 0.611 nan 8.380 nan 0.000 0.424 191 K N -0.710 119.658 120.400 -0.054 0.000 2.057 191 K HA -0.155 4.161 4.320 -0.008 0.000 0.206 191 K C 1.880 178.594 176.600 0.189 0.000 1.050 191 K CA 0.875 57.161 56.287 -0.001 0.000 0.935 191 K CB -0.202 32.220 32.500 -0.130 0.000 0.715 191 K HN 0.217 nan 8.250 nan 0.000 0.439 192 Y N 0.053 120.490 120.300 0.229 0.000 2.224 192 Y HA -0.295 4.251 4.550 -0.007 0.000 0.289 192 Y C 2.094 178.108 175.900 0.190 0.000 1.146 192 Y CA 1.833 60.071 58.100 0.231 0.000 1.182 192 Y CB -0.322 38.193 38.460 0.091 0.000 0.983 192 Y HN 0.198 nan 8.280 nan 0.000 0.524 193 Y N 1.257 121.652 120.300 0.158 0.000 2.242 193 Y HA -0.135 4.414 4.550 -0.003 0.000 0.291 193 Y C 2.424 178.337 175.900 0.022 0.000 1.137 193 Y CA 1.982 60.156 58.100 0.122 0.000 1.181 193 Y CB -0.592 38.038 38.460 0.283 0.000 0.989 193 Y HN 0.125 nan 8.280 nan 0.000 0.527 194 K N 0.156 120.497 120.400 -0.099 0.000 2.211 194 K HA -0.153 4.162 4.320 -0.008 0.000 0.203 194 K C 1.748 178.243 176.600 -0.175 0.000 1.050 194 K CA 1.698 57.865 56.287 -0.200 0.000 0.945 194 K CB -0.032 32.423 32.500 -0.075 0.000 0.732 194 K HN 0.466 nan 8.250 nan 0.000 0.451 195 E N -0.865 119.249 120.200 -0.143 0.000 2.140 195 E HA -0.080 4.266 4.350 -0.008 0.000 0.191 195 E C 1.795 178.275 176.600 -0.200 0.000 0.973 195 E CA 1.508 57.826 56.400 -0.136 0.000 0.829 195 E CB 0.352 30.010 29.700 -0.071 0.000 0.781 195 E HN 0.444 nan 8.360 nan 0.000 0.466 196 T N -3.590 110.774 114.554 -0.317 0.000 3.023 196 T HA 0.246 4.592 4.350 -0.008 0.000 0.249 196 T C 1.584 176.189 174.700 -0.158 0.000 1.050 196 T CA 0.695 62.627 62.100 -0.281 0.000 1.088 196 T CB 0.831 69.407 68.868 -0.487 0.000 0.946 196 T HN 0.249 nan 8.240 nan 0.000 0.480 197 G N 1.510 110.212 108.800 -0.163 0.000 2.176 197 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.253 197 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.253 197 G C -0.116 174.904 174.900 0.200 0.000 0.979 197 G CA 0.065 45.106 45.100 -0.098 0.000 0.641 197 G HN 0.893 nan 8.290 nan 0.000 0.530 198 N N 0.803 119.655 118.700 0.253 0.000 2.443 198 N HA 0.571 5.306 4.740 -0.008 0.000 0.269 198 N C -2.415 173.378 175.510 0.471 0.000 0.985 198 N CA -2.210 51.031 53.050 0.319 0.000 0.921 198 N CB 2.241 40.864 38.487 0.226 0.000 1.195 198 N HN 0.001 nan 8.380 nan 0.000 0.492 199 P HA 0.100 nan 4.420 nan 0.000 0.225 199 P C -0.300 177.107 177.300 0.180 0.000 1.813 199 P CA -0.093 63.105 63.100 0.162 0.000 1.013 199 P CB -0.026 31.492 31.700 -0.304 0.000 1.961 200 L N 3.300 124.653 121.223 0.218 0.000 2.499 200 L HA 0.026 4.361 4.340 -0.008 0.000 0.273 200 L C 1.503 178.350 176.870 -0.038 0.000 1.195 200 L CA 0.121 54.949 54.840 -0.020 0.000 0.882 200 L CB -0.064 41.803 42.059 -0.321 0.000 1.133 200 L HN 0.325 nan 8.230 nan 0.000 0.483 201 L N 2.897 124.083 121.223 -0.062 0.000 4.429 201 L HA -0.305 4.031 4.340 -0.008 0.000 0.422 201 L C 0.148 177.111 176.870 0.156 0.000 1.149 201 L CA 0.768 55.584 54.840 -0.040 0.000 0.972 201 L CB -1.911 40.080 42.059 -0.112 0.000 2.059 201 L HN 0.737 nan 8.230 nan 0.000 0.870 202 W N -0.905 120.334 121.300 -0.102 0.000 3.483 202 W HA 0.635 5.286 4.660 -0.015 0.000 0.378 202 W C -0.461 175.988 176.519 -0.116 0.000 1.097 202 W CA -0.024 57.269 57.345 -0.087 0.000 1.075 202 W CB 1.796 31.206 29.460 -0.083 0.000 1.534 202 W HN -0.184 nan 8.180 nan 0.000 0.610 203 S N 0.273 115.609 115.700 -0.606 0.000 2.550 203 S HA 0.154 4.619 4.470 -0.008 0.000 0.270 203 S C -0.350 173.728 174.600 -0.869 0.000 1.145 203 S CA -0.250 57.586 58.200 -0.607 0.000 0.852 203 S CB 1.345 64.255 63.200 -0.483 0.000 1.119 203 S HN 0.489 nan 8.310 nan 0.000 0.465 204 D N 1.348 121.410 120.400 -0.563 0.000 2.339 204 D HA 0.128 4.764 4.640 -0.008 0.000 0.217 204 D C 0.102 176.227 176.300 -0.291 0.000 1.050 204 D CA 0.031 53.743 54.000 -0.479 0.000 0.856 204 D CB -0.222 40.421 40.800 -0.262 0.000 0.922 204 D HN 0.480 nan 8.370 nan 0.000 0.518 205 D N 0.066 120.286 120.400 -0.300 0.000 2.280 205 D HA 0.101 4.736 4.640 -0.008 0.000 0.243 205 D C 1.175 177.337 176.300 -0.231 0.000 1.129 205 D CA -0.601 53.278 54.000 -0.201 0.000 0.848 205 D CB 1.180 41.887 40.800 -0.155 0.000 1.107 205 D HN -0.113 nan 8.370 nan 0.000 0.471 206 L N 4.831 125.964 121.223 -0.149 0.000 2.042 206 L HA -0.095 4.241 4.340 -0.008 0.000 0.210 206 L C 1.955 178.759 176.870 -0.110 0.000 1.076 206 L CA 2.378 57.146 54.840 -0.121 0.000 0.749 206 L CB -0.525 41.500 42.059 -0.058 0.000 0.893 206 L HN 0.610 nan 8.230 nan 0.000 0.432 207 A N -1.020 121.747 122.820 -0.089 0.000 1.898 207 A HA -0.200 4.115 4.320 -0.008 0.000 0.216 207 A C 2.013 179.555 177.584 -0.070 0.000 1.181 207 A CA 1.750 53.749 52.037 -0.063 0.000 0.620 207 A CB -0.811 18.162 19.000 -0.046 0.000 0.819 207 A HN 0.505 nan 8.150 nan 0.000 0.442 208 D N -0.336 119.999 120.400 -0.107 0.000 2.144 208 D HA -0.149 4.487 4.640 -0.008 0.000 0.199 208 D C 2.208 178.425 176.300 -0.138 0.000 0.984 208 D CA 1.400 55.338 54.000 -0.103 0.000 0.834 208 D CB -0.374 40.335 40.800 -0.152 0.000 0.955 208 D HN 0.619 nan 8.370 nan 0.000 0.465 209 Q N 0.214 119.845 119.800 -0.282 0.000 2.084 209 Q HA -0.133 4.203 4.340 -0.008 0.000 0.202 209 Q C 2.302 178.293 176.000 -0.014 0.000 0.978 209 Q CA 1.754 57.344 55.803 -0.354 0.000 0.844 209 Q CB -0.160 28.270 28.738 -0.512 0.000 0.898 209 Q HN 0.314 nan 8.270 nan 0.000 0.426 210 S N 0.385 116.081 115.700 -0.007 0.000 2.382 210 S HA -0.193 4.272 4.470 -0.008 0.000 0.228 210 S C 1.890 176.531 174.600 0.067 0.000 1.027 210 S CA 0.880 59.107 58.200 0.045 0.000 0.991 210 S CB -0.134 63.067 63.200 0.003 0.000 0.823 210 S HN 0.229 nan 8.310 nan 0.000 0.469 211 Q N 1.205 121.044 119.800 0.064 0.000 2.079 211 Q HA 0.176 4.512 4.340 -0.008 0.000 0.200 211 Q C 2.340 178.502 176.000 0.270 0.000 0.974 211 Q CA 1.236 57.108 55.803 0.116 0.000 0.840 211 Q CB -0.607 28.216 28.738 0.142 0.000 0.898 211 Q HN 0.666 nan 8.270 nan 0.000 0.430 212 I N 0.793 121.533 120.570 0.284 0.000 2.315 212 I HA -0.267 3.898 4.170 -0.008 0.000 0.248 212 I C 1.770 178.138 176.117 0.418 0.000 1.117 212 I CA 0.916 62.460 61.300 0.406 0.000 1.404 212 I CB -0.312 37.926 38.000 0.396 0.000 1.071 212 I HN 0.270 nan 8.210 nan 0.000 0.419 213 N N 0.701 119.622 118.700 0.368 0.000 2.188 213 N HA -0.140 4.596 4.740 -0.008 0.000 0.184 213 N C 2.007 177.770 175.510 0.422 0.000 1.018 213 N CA 1.005 54.294 53.050 0.399 0.000 0.858 213 N CB -0.103 38.624 38.487 0.400 0.000 0.989 213 N HN 0.327 nan 8.380 nan 0.000 0.426 214 A N 0.830 123.789 122.820 0.232 0.000 1.858 214 A HA -0.154 4.161 4.320 -0.008 0.000 0.216 214 A C 1.727 179.383 177.584 0.120 0.000 1.190 214 A CA 1.178 53.252 52.037 0.062 0.000 0.617 214 A CB -1.137 17.735 19.000 -0.214 0.000 0.827 214 A HN 0.434 nan 8.150 nan 0.000 0.443 215 W N -0.672 120.791 121.300 0.271 0.000 2.363 215 W HA -0.096 4.557 4.660 -0.011 0.000 0.296 215 W C 2.035 178.771 176.519 0.362 0.000 1.212 215 W CA 0.879 58.458 57.345 0.390 0.000 1.260 215 W CB -0.403 29.290 29.460 0.388 0.000 1.131 215 W HN 0.377 nan 8.180 nan 0.000 0.530 216 L N -0.764 120.723 121.223 0.441 0.000 2.046 216 L HA -0.147 4.188 4.340 -0.008 0.000 0.208 216 L C 2.025 178.909 176.870 0.023 0.000 1.077 216 L CA 1.863 56.799 54.840 0.160 0.000 0.747 216 L CB -1.158 40.935 42.059 0.057 0.000 0.896 216 L HN -0.051 nan 8.230 nan 0.000 0.432 217 F N -1.682 118.341 119.950 0.122 0.000 2.146 217 F HA -0.197 4.324 4.527 -0.010 0.000 0.298 217 F C 2.266 178.136 175.800 0.117 0.000 1.096 217 F CA 1.670 59.716 58.000 0.077 0.000 1.275 217 F CB -0.598 38.438 39.000 0.060 0.000 1.008 217 F HN 0.163 nan 8.300 nan 0.000 0.480 218 F N 0.970 121.030 119.950 0.184 0.000 2.126 218 F HA -0.250 4.271 4.527 -0.010 0.000 0.299 218 F C 2.542 178.381 175.800 0.065 0.000 1.096 218 F CA 1.733 59.802 58.000 0.115 0.000 1.255 218 F CB -0.732 38.339 39.000 0.118 0.000 0.997 218 F HN -0.045 nan 8.300 nan 0.000 0.479 219 Q N 0.255 120.012 119.800 -0.072 0.000 2.049 219 Q HA -0.150 4.186 4.340 -0.008 0.000 0.198 219 Q C 2.322 178.104 176.000 -0.364 0.000 0.971 219 Q CA 2.613 58.124 55.803 -0.487 0.000 0.833 219 Q CB -0.658 27.489 28.738 -0.984 0.000 0.896 219 Q HN 0.572 nan 8.270 nan 0.000 0.434 220 T N -1.702 112.706 114.554 -0.242 0.000 2.867 220 T HA -0.071 4.274 4.350 -0.008 0.000 0.268 220 T C 1.880 176.491 174.700 -0.148 0.000 1.057 220 T CA 1.655 63.629 62.100 -0.210 0.000 1.136 220 T CB -0.257 68.496 68.868 -0.191 0.000 0.874 220 T HN 0.284 nan 8.240 nan 0.000 0.466 221 S N -0.369 115.295 115.700 -0.060 0.000 2.526 221 S HA 0.467 4.932 4.470 -0.008 0.000 0.220 221 S C 1.925 176.509 174.600 -0.025 0.000 1.017 221 S CA 0.168 58.365 58.200 -0.005 0.000 0.930 221 S CB 0.175 63.441 63.200 0.110 0.000 0.856 221 S HN 0.601 nan 8.310 nan 0.000 0.497 222 G N -0.394 108.348 108.800 -0.097 0.000 2.833 222 G HA2 0.228 4.183 3.960 -0.008 0.000 0.214 222 G HA3 0.228 4.183 3.960 -0.008 0.000 0.214 222 G C 0.956 175.716 174.900 -0.233 0.000 1.075 222 G CA -0.071 44.951 45.100 -0.129 0.000 0.799 222 G HN 0.532 nan 8.290 nan 0.000 0.541 223 H N 0.112 118.897 119.070 -0.476 0.000 2.320 223 H HA 0.274 4.825 4.556 -0.009 0.000 0.318 223 H C 2.842 177.848 175.328 -0.536 0.000 1.098 223 H CA 0.728 56.479 56.048 -0.495 0.000 1.569 223 H CB 0.370 29.772 29.762 -0.599 0.000 1.506 223 H HN 0.168 nan 8.280 nan 0.000 0.632 224 A N 1.660 123.954 122.820 -0.876 0.000 1.903 224 A HA -0.168 4.147 4.320 -0.008 0.000 0.219 224 A C -0.346 176.860 177.584 -0.629 0.000 1.191 224 A CA 2.218 53.484 52.037 -1.284 0.000 0.638 224 A CB -1.624 16.670 19.000 -1.177 0.000 0.823 224 A HN 0.435 nan 8.150 nan 0.000 0.451 225 P HA -0.145 nan 4.420 nan 0.000 0.215 225 P C 1.675 178.890 177.300 -0.141 0.000 1.157 225 P CA 1.261 64.253 63.100 -0.180 0.000 0.863 225 P CB -0.149 31.490 31.700 -0.102 0.000 0.787 226 M N -1.538 118.000 119.600 -0.102 0.000 2.159 226 M HA -0.078 4.397 4.480 -0.008 0.000 0.263 226 M C 2.174 178.484 176.300 0.017 0.000 1.063 226 M CA 1.537 56.857 55.300 0.033 0.000 1.110 226 M CB -1.403 31.260 32.600 0.106 0.000 1.374 226 M HN -0.003 nan 8.290 nan 0.000 0.411 227 I N -0.345 120.172 120.570 -0.088 0.000 2.315 227 I HA -0.154 4.011 4.170 -0.008 0.000 0.248 227 I C 2.563 178.732 176.117 0.087 0.000 1.117 227 I CA 1.208 62.519 61.300 0.017 0.000 1.404 227 I CB -0.862 37.126 38.000 -0.020 0.000 1.071 227 I HN 0.309 nan 8.210 nan 0.000 0.419 228 G N 0.168 108.981 108.800 0.022 0.000 2.422 228 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.218 228 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.218 228 G C 1.580 176.487 174.900 0.012 0.000 1.146 228 G CA 0.390 45.526 45.100 0.061 0.000 0.769 228 G HN 0.278 nan 8.290 nan 0.000 0.547 229 Q N 0.593 120.318 119.800 -0.126 0.000 2.123 229 Q HA 0.103 4.438 4.340 -0.008 0.000 0.199 229 Q C 2.932 178.914 176.000 -0.030 0.000 0.966 229 Q CA 1.218 56.850 55.803 -0.283 0.000 0.845 229 Q CB -0.811 27.337 28.738 -0.984 0.000 0.907 229 Q HN 0.429 nan 8.270 nan 0.000 0.439 230 A N 1.314 124.180 122.820 0.077 0.000 1.865 230 A HA -0.168 4.147 4.320 -0.008 0.000 0.217 230 A C 2.313 180.038 177.584 0.236 0.000 1.191 230 A CA 1.314 53.500 52.037 0.248 0.000 0.623 230 A CB -0.958 18.189 19.000 0.245 0.000 0.826 230 A HN 0.304 nan 8.150 nan 0.000 0.444 231 L N -1.460 119.918 121.223 0.259 0.000 2.021 231 L HA -0.306 4.030 4.340 -0.008 0.000 0.215 231 L C 2.646 179.774 176.870 0.429 0.000 1.074 231 L CA 2.146 57.219 54.840 0.387 0.000 0.760 231 L CB -0.650 41.658 42.059 0.414 0.000 0.889 231 L HN 0.705 nan 8.230 nan 0.000 0.433 232 H N -0.660 118.553 119.070 0.239 0.000 2.290 232 H HA -0.218 4.334 4.556 -0.008 0.000 0.298 232 H C 1.990 177.328 175.328 0.016 0.000 1.087 232 H CA 2.154 58.295 56.048 0.156 0.000 1.291 232 H CB -0.257 29.399 29.762 -0.176 0.000 1.369 232 H HN 0.215 nan 8.280 nan 0.000 0.492 233 F N -0.230 119.778 119.950 0.098 0.000 2.293 233 F HA -0.013 4.509 4.527 -0.008 0.000 0.300 233 F C 2.809 178.539 175.800 -0.115 0.000 1.086 233 F CA 1.098 59.090 58.000 -0.013 0.000 1.375 233 F CB -0.052 38.970 39.000 0.038 0.000 1.045 233 F HN 0.119 nan 8.300 nan 0.000 0.516 234 R N -1.207 119.267 120.500 -0.043 0.000 2.153 234 R HA -0.084 4.251 4.340 -0.008 0.000 0.218 234 R C 0.996 176.838 176.300 -0.765 0.000 1.072 234 R CA 1.575 57.429 56.100 -0.410 0.000 0.990 234 R CB -0.063 29.899 30.300 -0.564 0.000 0.889 234 R HN 0.334 nan 8.270 nan 0.000 0.452 235 Y N -3.003 117.127 120.300 -0.284 0.000 2.723 235 Y HA 0.208 4.753 4.550 -0.008 0.000 0.272 235 Y C 0.758 176.167 175.900 -0.818 0.000 1.142 235 Y CA -0.463 57.232 58.100 -0.676 0.000 1.217 235 Y CB 0.531 38.271 38.460 -1.199 0.000 1.391 235 Y HN -0.093 nan 8.280 nan 0.000 0.479 236 F N -1.217 118.683 119.950 -0.083 0.000 2.678 236 F HA 0.210 4.732 4.527 -0.007 0.000 0.305 236 F C 0.861 176.410 175.800 -0.419 0.000 1.090 236 F CA -0.361 57.516 58.000 -0.205 0.000 1.272 236 F CB -0.261 38.659 39.000 -0.134 0.000 1.060 236 F HN 0.035 nan 8.300 nan 0.000 0.576 237 H N 1.176 119.909 119.070 -0.561 0.000 2.629 237 H HA 0.034 4.585 4.556 -0.008 0.000 0.357 237 H C 1.475 176.738 175.328 -0.109 0.000 1.121 237 H CA 0.590 56.369 56.048 -0.449 0.000 1.406 237 H CB 1.566 31.090 29.762 -0.396 0.000 1.456 237 H HN 0.210 nan 8.280 nan 0.000 0.579 238 S N 2.684 118.068 115.700 -0.526 0.000 2.528 238 S HA -0.113 4.352 4.470 -0.008 0.000 0.244 238 S C 0.655 175.202 174.600 -0.090 0.000 0.982 238 S CA 0.686 58.731 58.200 -0.258 0.000 0.953 238 S CB 0.131 63.172 63.200 -0.266 0.000 0.754 238 S HN 0.694 nan 8.310 nan 0.000 0.529 239 Q N 0.027 119.864 119.800 0.061 0.000 2.340 239 Q HA 0.371 4.706 4.340 -0.008 0.000 0.276 239 Q C -1.816 174.330 176.000 0.243 0.000 1.048 239 Q CA -0.701 55.209 55.803 0.178 0.000 0.832 239 Q CB 1.375 30.251 28.738 0.230 0.000 1.373 239 Q HN 0.218 nan 8.270 nan 0.000 0.409 240 K N 3.605 124.083 120.400 0.129 0.000 2.284 240 K HA 0.395 4.710 4.320 -0.008 0.000 0.287 240 K C -0.722 175.934 176.600 0.092 0.000 1.081 240 K CA 0.159 56.502 56.287 0.093 0.000 0.910 240 K CB 0.398 32.919 32.500 0.036 0.000 1.088 240 K HN 0.432 nan 8.250 nan 0.000 0.478 241 I N 2.765 123.396 120.570 0.102 0.000 2.476 241 I HA 0.121 4.286 4.170 -0.008 0.000 0.281 241 I C 0.953 177.062 176.117 -0.013 0.000 1.040 241 I CA -0.365 60.959 61.300 0.040 0.000 1.094 241 I CB 1.811 39.826 38.000 0.026 0.000 1.219 241 I HN 0.664 nan 8.210 nan 0.000 0.450 242 A N 4.098 126.906 122.820 -0.020 0.000 1.908 242 A HA -0.204 4.111 4.320 -0.008 0.000 0.218 242 A C 2.399 179.945 177.584 -0.064 0.000 1.181 242 A CA 2.435 54.452 52.037 -0.034 0.000 0.627 242 A CB -0.555 18.430 19.000 -0.025 0.000 0.818 242 A HN 0.781 nan 8.150 nan 0.000 0.445 243 S N 0.131 115.782 115.700 -0.082 0.000 2.382 243 S HA 0.001 4.466 4.470 -0.008 0.000 0.228 243 S C 2.048 176.535 174.600 -0.188 0.000 1.027 243 S CA 1.464 59.596 58.200 -0.114 0.000 0.991 243 S CB -0.667 62.471 63.200 -0.105 0.000 0.823 243 S HN 0.954 nan 8.310 nan 0.000 0.469 244 A N 1.312 123.973 122.820 -0.266 0.000 1.930 244 A HA 0.141 4.456 4.320 -0.008 0.000 0.217 244 A C 2.406 179.849 177.584 -0.235 0.000 1.175 244 A CA 1.460 53.202 52.037 -0.492 0.000 0.627 244 A CB -0.964 17.378 19.000 -1.096 0.000 0.815 244 A HN 0.468 nan 8.150 nan 0.000 0.443 245 V N -0.127 119.741 119.914 -0.077 0.000 2.358 245 V HA -0.227 3.888 4.120 -0.008 0.000 0.246 245 V C 2.459 178.579 176.094 0.043 0.000 1.047 245 V CA 2.168 64.511 62.300 0.072 0.000 1.035 245 V CB -0.657 31.189 31.823 0.038 0.000 0.658 245 V HN 0.727 nan 8.190 nan 0.000 0.452 246 E N 0.436 120.618 120.200 -0.030 0.000 2.051 246 E HA -0.264 4.081 4.350 -0.008 0.000 0.192 246 E C 2.463 179.017 176.600 -0.077 0.000 0.991 246 E CA 1.317 57.697 56.400 -0.035 0.000 0.799 246 E CB -0.132 29.539 29.700 -0.049 0.000 0.748 246 E HN 0.462 nan 8.360 nan 0.000 0.449 247 R N -0.442 119.945 120.500 -0.188 0.000 2.113 247 R HA -0.231 4.105 4.340 -0.008 0.000 0.244 247 R C 2.003 178.070 176.300 -0.389 0.000 1.142 247 R CA 2.121 58.012 56.100 -0.347 0.000 0.953 247 R CB -0.431 29.520 30.300 -0.582 0.000 0.860 247 R HN 0.310 nan 8.270 nan 0.000 0.438 248 Y N 0.152 120.454 120.300 0.003 0.000 2.337 248 Y HA -0.097 4.448 4.550 -0.008 0.000 0.293 248 Y C 2.806 178.753 175.900 0.079 0.000 1.123 248 Y CA 1.516 59.649 58.100 0.055 0.000 1.201 248 Y CB -0.169 38.350 38.460 0.099 0.000 1.011 248 Y HN 0.328 nan 8.280 nan 0.000 0.545 249 T N -2.990 111.672 114.554 0.180 0.000 2.904 249 T HA -0.138 4.207 4.350 -0.008 0.000 0.267 249 T C 1.383 176.166 174.700 0.140 0.000 1.059 249 T CA 1.370 63.567 62.100 0.161 0.000 1.137 249 T CB -0.267 68.674 68.868 0.121 0.000 0.879 249 T HN 0.164 nan 8.240 nan 0.000 0.467 250 D N 1.259 121.710 120.400 0.085 0.000 2.117 250 D HA -0.060 4.575 4.640 -0.008 0.000 0.198 250 D C 2.193 178.556 176.300 0.105 0.000 0.982 250 D CA 1.268 55.315 54.000 0.078 0.000 0.828 250 D CB -0.263 40.548 40.800 0.019 0.000 0.967 250 D HN 0.460 nan 8.370 nan 0.000 0.464 251 E N 0.631 120.882 120.200 0.085 0.000 2.106 251 E HA -0.092 4.253 4.350 -0.008 0.000 0.192 251 E C 2.039 178.738 176.600 0.165 0.000 0.984 251 E CA 0.520 56.983 56.400 0.106 0.000 0.806 251 E CB -0.152 29.593 29.700 0.076 0.000 0.750 251 E HN 0.015 nan 8.360 nan 0.000 0.458 252 V N 0.645 120.680 119.914 0.203 0.000 2.358 252 V HA -0.186 3.929 4.120 -0.008 0.000 0.246 252 V C 2.460 178.761 176.094 0.346 0.000 1.047 252 V CA 2.005 64.467 62.300 0.269 0.000 1.035 252 V CB -0.471 31.524 31.823 0.286 0.000 0.658 252 V HN 0.218 nan 8.190 nan 0.000 0.452 253 R N -0.390 120.293 120.500 0.306 0.000 2.096 253 R HA -0.160 4.175 4.340 -0.008 0.000 0.235 253 R C 2.579 179.076 176.300 0.329 0.000 1.127 253 R CA 1.638 57.966 56.100 0.379 0.000 0.968 253 R CB -0.328 30.181 30.300 0.347 0.000 0.861 253 R HN 0.410 nan 8.270 nan 0.000 0.440 254 R N 0.409 121.053 120.500 0.240 0.000 2.081 254 R HA -0.108 4.228 4.340 -0.008 0.000 0.235 254 R C 2.041 178.464 176.300 0.205 0.000 1.131 254 R CA 1.362 57.584 56.100 0.205 0.000 0.960 254 R CB -0.121 30.272 30.300 0.155 0.000 0.856 254 R HN 0.066 nan 8.270 nan 0.000 0.436 255 V N 0.158 120.187 119.914 0.192 0.000 2.343 255 V HA -0.247 3.868 4.120 -0.008 0.000 0.247 255 V C 1.815 177.933 176.094 0.039 0.000 1.051 255 V CA 1.667 64.075 62.300 0.180 0.000 1.036 255 V CB -0.598 31.218 31.823 -0.010 0.000 0.654 255 V HN 0.362 nan 8.190 nan 0.000 0.451 256 Y N 1.155 121.414 120.300 -0.069 0.000 2.274 256 Y HA -0.116 4.430 4.550 -0.007 0.000 0.290 256 Y C 2.464 178.142 175.900 -0.371 0.000 1.145 256 Y CA 1.473 59.319 58.100 -0.423 0.000 1.203 256 Y CB -0.733 37.091 38.460 -1.059 0.000 0.984 256 Y HN 0.295 nan 8.280 nan 0.000 0.533 257 G N -0.848 107.997 108.800 0.076 0.000 2.422 257 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.218 257 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.218 257 G C 1.758 176.749 174.900 0.152 0.000 1.146 257 G CA 1.270 46.517 45.100 0.245 0.000 0.769 257 G HN 0.276 nan 8.290 nan 0.000 0.547 258 V N 0.517 120.521 119.914 0.150 0.000 2.295 258 V HA -0.173 3.942 4.120 -0.008 0.000 0.246 258 V C 3.032 179.208 176.094 0.136 0.000 1.049 258 V CA 1.533 63.925 62.300 0.153 0.000 1.024 258 V CB -0.424 31.518 31.823 0.198 0.000 0.648 258 V HN 0.251 nan 8.190 nan 0.000 0.447 259 V N 0.029 119.980 119.914 0.061 0.000 2.295 259 V HA -0.278 3.837 4.120 -0.008 0.000 0.246 259 V C 2.549 178.462 176.094 -0.301 0.000 1.049 259 V CA 2.306 64.461 62.300 -0.242 0.000 1.024 259 V CB -0.654 30.846 31.823 -0.539 0.000 0.648 259 V HN 0.623 nan 8.190 nan 0.000 0.447 260 E N 0.208 120.332 120.200 -0.127 0.000 2.058 260 E HA -0.292 4.053 4.350 -0.008 0.000 0.194 260 E C 2.165 178.745 176.600 -0.034 0.000 0.997 260 E CA 2.181 58.567 56.400 -0.023 0.000 0.801 260 E CB -0.429 29.415 29.700 0.241 0.000 0.746 260 E HN 0.521 nan 8.360 nan 0.000 0.450 261 M N -0.614 118.996 119.600 0.017 0.000 2.159 261 M HA -0.130 4.345 4.480 -0.008 0.000 0.263 261 M C 2.024 178.312 176.300 -0.021 0.000 1.063 261 M CA 1.856 57.167 55.300 0.019 0.000 1.110 261 M CB -0.087 32.543 32.600 0.049 0.000 1.374 261 M HN 0.243 nan 8.290 nan 0.000 0.411 262 A N 0.402 123.195 122.820 -0.045 0.000 1.873 262 A HA -0.103 4.212 4.320 -0.008 0.000 0.215 262 A C 1.979 179.452 177.584 -0.185 0.000 1.186 262 A CA 1.366 53.364 52.037 -0.065 0.000 0.616 262 A CB -0.959 18.019 19.000 -0.037 0.000 0.823 262 A HN 0.565 nan 8.150 nan 0.000 0.442 263 L N -0.706 120.325 121.223 -0.321 0.000 2.083 263 L HA -0.197 4.138 4.340 -0.008 0.000 0.209 263 L C 3.079 179.834 176.870 -0.192 0.000 1.083 263 L CA 1.010 55.637 54.840 -0.355 0.000 0.752 263 L CB -0.592 41.159 42.059 -0.513 0.000 0.899 263 L HN 0.452 nan 8.230 nan 0.000 0.433 264 A N -0.046 122.702 122.820 -0.119 0.000 1.933 264 A HA -0.262 4.054 4.320 -0.008 0.000 0.218 264 A C 2.297 179.861 177.584 -0.032 0.000 1.175 264 A CA 1.876 53.884 52.037 -0.048 0.000 0.628 264 A CB -0.500 18.496 19.000 -0.006 0.000 0.814 264 A HN 0.513 nan 8.150 nan 0.000 0.444 265 E N -0.360 119.817 120.200 -0.037 0.000 2.077 265 E HA -0.223 4.122 4.350 -0.008 0.000 0.193 265 E C 2.106 178.691 176.600 -0.024 0.000 0.989 265 E CA 0.996 57.385 56.400 -0.018 0.000 0.800 265 E CB -0.124 29.572 29.700 -0.008 0.000 0.746 265 E HN 0.462 nan 8.360 nan 0.000 0.452 266 R N 0.347 120.814 120.500 -0.055 0.000 2.115 266 R HA -0.104 4.231 4.340 -0.008 0.000 0.230 266 R C 2.463 178.738 176.300 -0.042 0.000 1.111 266 R CA 1.238 57.306 56.100 -0.053 0.000 0.976 266 R CB -0.590 29.653 30.300 -0.094 0.000 0.870 266 R HN 0.122 nan 8.270 nan 0.000 0.445 267 R N 1.794 122.263 120.500 -0.051 0.000 2.073 267 R HA -0.127 4.208 4.340 -0.008 0.000 0.234 267 R C 2.040 178.354 176.300 0.025 0.000 1.134 267 R CA 1.977 58.066 56.100 -0.018 0.000 0.952 267 R CB -0.418 29.869 30.300 -0.022 0.000 0.850 267 R HN 0.348 nan 8.270 nan 0.000 0.433 268 E N -0.562 119.652 120.200 0.023 0.000 2.077 268 E HA -0.172 4.174 4.350 -0.008 0.000 0.193 268 E C 1.689 178.306 176.600 0.027 0.000 0.989 268 E CA 1.217 57.638 56.400 0.036 0.000 0.800 268 E CB -0.179 29.538 29.700 0.029 0.000 0.746 268 E HN 0.459 nan 8.360 nan 0.000 0.452 269 A N 1.128 123.957 122.820 0.014 0.000 1.898 269 A HA -0.133 4.182 4.320 -0.008 0.000 0.216 269 A C 2.138 179.727 177.584 0.008 0.000 1.181 269 A CA 1.195 53.239 52.037 0.010 0.000 0.620 269 A CB -0.647 18.357 19.000 0.006 0.000 0.819 269 A HN 0.386 nan 8.150 nan 0.000 0.442 270 L N 0.118 121.343 121.223 0.004 0.000 2.017 270 L HA -0.123 4.213 4.340 -0.008 0.000 0.208 270 L C 2.346 179.214 176.870 -0.004 0.000 1.073 270 L CA 2.016 56.849 54.840 -0.012 0.000 0.745 270 L CB -0.640 41.412 42.059 -0.011 0.000 0.894 270 L HN 0.148 nan 8.230 nan 0.000 0.432 271 V N -0.107 119.829 119.914 0.037 0.000 2.252 271 V HA -0.406 3.710 4.120 -0.008 0.000 0.249 271 V C 2.625 178.754 176.094 0.058 0.000 1.056 271 V CA 2.563 64.909 62.300 0.076 0.000 1.022 271 V CB -0.615 31.266 31.823 0.096 0.000 0.641 271 V HN 0.492 nan 8.190 nan 0.000 0.445 272 M N -0.513 119.110 119.600 0.038 0.000 2.082 272 M HA -0.236 4.240 4.480 -0.008 0.000 0.258 272 M C 1.980 178.294 176.300 0.023 0.000 1.069 272 M CA 1.863 57.180 55.300 0.029 0.000 1.102 272 M CB -0.546 32.066 32.600 0.020 0.000 1.336 272 M HN 0.319 nan 8.290 nan 0.000 0.404 273 E N 0.872 121.078 120.200 0.011 0.000 2.357 273 E HA -0.020 4.325 4.350 -0.008 0.000 0.194 273 E C -0.050 176.549 176.600 -0.000 0.000 1.177 273 E CA 0.120 56.520 56.400 0.001 0.000 0.998 273 E CB -0.203 29.490 29.700 -0.012 0.000 1.106 273 E HN 0.492 nan 8.360 nan 0.000 0.470 274 L N 0.514 121.757 121.223 0.033 0.000 3.313 274 L HA 0.339 4.674 4.340 -0.008 0.000 0.339 274 L C -0.610 176.321 176.870 0.102 0.000 1.309 274 L CA -0.376 54.513 54.840 0.082 0.000 0.867 274 L CB 0.684 42.822 42.059 0.133 0.000 1.316 274 L HN 0.009 nan 8.230 nan 0.000 0.604 295 F N 1.303 121.398 119.950 0.243 0.000 2.387 295 F HA 0.144 4.667 4.527 -0.007 0.000 0.294 295 F C 1.500 177.399 175.800 0.165 0.000 1.093 295 F CA 1.365 59.461 58.000 0.161 0.000 1.420 295 F CB 0.198 39.263 39.000 0.108 0.000 1.086 295 F HN -0.067 nan 8.300 nan 0.000 0.531 296 D N -0.841 119.691 120.400 0.220 0.000 2.559 296 D HA 0.010 4.645 4.640 -0.008 0.000 0.234 296 D C -0.826 175.611 176.300 0.229 0.000 1.226 296 D CA -0.163 53.911 54.000 0.123 0.000 0.830 296 D CB -0.590 40.279 40.800 0.115 0.000 1.028 296 D HN 0.142 nan 8.370 nan 0.000 0.492 297 Y N 1.992 122.328 120.300 0.060 0.000 2.335 297 Y HA 0.307 4.852 4.550 -0.008 0.000 0.331 297 Y C -2.101 173.648 175.900 -0.253 0.000 1.094 297 Y CA -2.541 55.516 58.100 -0.072 0.000 1.253 297 Y CB 0.644 39.008 38.460 -0.159 0.000 1.203 297 Y HN 0.041 nan 8.280 nan 0.000 0.508 298 P HA 0.006 nan 4.420 nan 0.000 0.262 298 P C -0.973 175.678 177.300 -1.082 0.000 1.199 298 P CA 0.367 62.713 63.100 -1.257 0.000 0.763 298 P CB 0.629 31.497 31.700 -1.387 0.000 0.790 299 V N 1.339 120.666 119.914 -0.977 0.000 2.715 299 V HA 0.722 4.837 4.120 -0.008 0.000 0.310 299 V C -0.816 174.751 176.094 -0.878 0.000 1.054 299 V CA -1.029 60.850 62.300 -0.701 0.000 0.928 299 V CB 1.681 33.292 31.823 -0.354 0.000 1.007 299 V HN 0.488 nan 8.190 nan 0.000 0.437 300 W N 1.708 122.969 121.300 -0.065 0.000 2.902 300 W HA 0.700 5.359 4.660 -0.003 0.000 0.346 300 W C 0.911 177.335 176.519 -0.158 0.000 1.139 300 W CA -0.887 56.438 57.345 -0.034 0.000 1.139 300 W CB 1.941 31.406 29.460 0.008 0.000 1.439 300 W HN 0.472 nan 8.180 nan 0.000 0.558 301 L N 1.112 122.363 121.223 0.047 0.000 2.056 301 L HA -0.016 4.319 4.340 -0.008 0.000 0.207 301 L C 0.289 177.127 176.870 -0.054 0.000 1.078 301 L CA 0.965 55.630 54.840 -0.291 0.000 0.749 301 L CB -0.604 41.009 42.059 -0.743 0.000 0.901 301 L HN 0.150 nan 8.230 nan 0.000 0.433 302 V N -1.178 118.781 119.914 0.075 0.000 2.760 302 V HA 0.525 4.640 4.120 -0.008 0.000 0.309 302 V C 0.651 176.799 176.094 0.091 0.000 1.077 302 V CA -0.386 61.982 62.300 0.114 0.000 0.910 302 V CB 1.357 33.278 31.823 0.163 0.000 1.008 302 V HN 0.342 nan 8.190 nan 0.000 0.424 303 G N 2.800 111.642 108.800 0.069 0.000 2.233 303 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.270 303 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.270 303 G C 0.141 175.084 174.900 0.071 0.000 1.011 303 G CA 0.412 45.539 45.100 0.045 0.000 0.762 303 G HN 1.058 nan 8.290 nan 0.000 0.511 304 D N -1.319 119.158 120.400 0.129 0.000 2.708 304 D HA -0.177 4.458 4.640 -0.008 0.000 0.236 304 D C 0.616 177.059 176.300 0.239 0.000 1.146 304 D CA 2.148 56.269 54.000 0.201 0.000 0.662 304 D CB -1.246 39.630 40.800 0.127 0.000 1.059 304 D HN 1.315 nan 8.370 nan 0.000 0.428 305 K N -1.766 118.719 120.400 0.141 0.000 2.578 305 K HA 0.496 4.811 4.320 -0.008 0.000 0.269 305 K C -0.664 175.570 176.600 -0.610 0.000 0.941 305 K CA -1.211 54.955 56.287 -0.201 0.000 0.847 305 K CB 1.459 33.885 32.500 -0.123 0.000 1.397 305 K HN -0.050 nan 8.250 nan 0.000 0.422 306 L N 2.378 122.884 121.223 -1.195 0.000 2.525 306 L HA 0.256 4.591 4.340 -0.008 0.000 0.278 306 L C -0.526 176.063 176.870 -0.470 0.000 1.218 306 L CA 1.659 55.795 54.840 -1.174 0.000 0.878 306 L CB 0.423 41.787 42.059 -1.159 0.000 1.127 306 L HN 0.945 nan 8.230 nan 0.000 0.492 307 T N 1.558 115.954 114.554 -0.263 0.000 2.816 307 T HA 0.388 4.733 4.350 -0.008 0.000 0.299 307 T C 1.242 175.940 174.700 -0.003 0.000 1.230 307 T CA -0.195 61.868 62.100 -0.061 0.000 1.007 307 T CB 0.488 69.397 68.868 0.069 0.000 1.289 307 T HN 0.680 nan 8.240 nan 0.000 0.508 308 I N -0.562 120.035 120.570 0.046 0.000 2.657 308 I HA 0.092 4.257 4.170 -0.008 0.000 0.261 308 I C 2.413 178.609 176.117 0.133 0.000 1.212 308 I CA 1.245 62.569 61.300 0.040 0.000 1.453 308 I CB -0.880 37.117 38.000 -0.005 0.000 1.092 308 I HN 0.680 nan 8.210 nan 0.000 0.452 309 A N 1.687 124.639 122.820 0.219 0.000 1.930 309 A HA -0.164 4.152 4.320 -0.008 0.000 0.217 309 A C 2.038 179.908 177.584 0.475 0.000 1.175 309 A CA 1.889 54.146 52.037 0.366 0.000 0.627 309 A CB -0.530 18.698 19.000 0.380 0.000 0.815 309 A HN 0.546 nan 8.150 nan 0.000 0.443 310 D N 0.065 120.671 120.400 0.343 0.000 2.110 310 D HA -0.042 4.593 4.640 -0.008 0.000 0.202 310 D C 1.957 178.366 176.300 0.182 0.000 0.975 310 D CA 0.977 55.230 54.000 0.422 0.000 0.839 310 D CB -0.266 40.768 40.800 0.390 0.000 0.996 310 D HN 0.388 nan 8.370 nan 0.000 0.464 311 L N 1.352 122.614 121.223 0.064 0.000 2.187 311 L HA -0.177 4.158 4.340 -0.008 0.000 0.213 311 L C 2.657 179.573 176.870 0.077 0.000 1.100 311 L CA 0.705 55.548 54.840 0.005 0.000 0.765 311 L CB -0.433 41.601 42.059 -0.042 0.000 0.904 311 L HN -0.014 nan 8.230 nan 0.000 0.437 312 A N -0.043 122.859 122.820 0.136 0.000 1.933 312 A HA -0.197 4.118 4.320 -0.008 0.000 0.218 312 A C 1.929 179.563 177.584 0.083 0.000 1.175 312 A CA 1.563 53.634 52.037 0.057 0.000 0.628 312 A CB -0.629 18.330 19.000 -0.069 0.000 0.814 312 A HN 0.344 nan 8.150 nan 0.000 0.444 313 F N -1.182 118.867 119.950 0.165 0.000 2.234 313 F HA -0.036 4.487 4.527 -0.008 0.000 0.296 313 F C 2.353 178.296 175.800 0.238 0.000 1.089 313 F CA 0.865 59.009 58.000 0.239 0.000 1.343 313 F CB -0.796 38.317 39.000 0.190 0.000 1.040 313 F HN 0.099 nan 8.300 nan 0.000 0.498 314 V N 2.162 122.188 119.914 0.187 0.000 2.250 314 V HA -0.291 3.825 4.120 -0.008 0.000 0.253 314 V C -0.497 175.661 176.094 0.106 0.000 1.065 314 V CA 2.540 64.883 62.300 0.071 0.000 1.039 314 V CB -1.239 30.551 31.823 -0.054 0.000 0.647 314 V HN 0.142 nan 8.190 nan 0.000 0.446 315 P HA -0.122 nan 4.420 nan 0.000 0.215 315 P C 1.126 178.351 177.300 -0.125 0.000 1.153 315 P CA 2.080 65.126 63.100 -0.090 0.000 0.853 315 P CB -0.226 31.371 31.700 -0.172 0.000 0.788 316 W N -0.019 121.369 121.300 0.148 0.000 2.418 316 W HA -0.029 4.625 4.660 -0.011 0.000 0.292 316 W C 2.172 178.849 176.519 0.264 0.000 1.213 316 W CA 0.908 58.358 57.345 0.177 0.000 1.283 316 W CB -1.523 28.053 29.460 0.192 0.000 1.119 316 W HN -0.014 nan 8.180 nan 0.000 0.542 317 N N 0.416 119.450 118.700 0.556 0.000 2.149 317 N HA -0.205 4.531 4.740 -0.008 0.000 0.188 317 N C 1.236 176.897 175.510 0.251 0.000 1.019 317 N CA 1.253 54.585 53.050 0.470 0.000 0.857 317 N CB -0.438 38.289 38.487 0.399 0.000 0.997 317 N HN 0.140 nan 8.380 nan 0.000 0.426 318 N N 0.653 119.444 118.700 0.151 0.000 2.520 318 N HA -0.075 4.660 4.740 -0.008 0.000 0.185 318 N C 1.562 177.101 175.510 0.049 0.000 1.068 318 N CA 0.671 53.759 53.050 0.063 0.000 0.911 318 N CB 0.140 38.615 38.487 -0.020 0.000 0.961 318 N HN 0.303 nan 8.380 nan 0.000 0.446 319 V N -2.062 117.902 119.914 0.083 0.000 3.643 319 V HA 0.127 4.242 4.120 -0.008 0.000 0.280 319 V C 1.818 177.993 176.094 0.135 0.000 1.351 319 V CA 0.177 62.521 62.300 0.073 0.000 1.073 319 V CB -0.361 31.477 31.823 0.024 0.000 0.863 319 V HN 0.027 nan 8.190 nan 0.000 0.436 320 V N 0.319 120.336 119.914 0.172 0.000 3.241 320 V HA -0.120 3.995 4.120 -0.008 0.000 0.269 320 V C 2.165 178.330 176.094 0.117 0.000 1.151 320 V CA 1.886 64.282 62.300 0.160 0.000 1.158 320 V CB -1.327 30.570 31.823 0.123 0.000 0.764 320 V HN 0.691 nan 8.190 nan 0.000 0.508 321 D N 0.895 121.353 120.400 0.098 0.000 2.219 321 D HA -0.198 4.437 4.640 -0.008 0.000 0.205 321 D C 2.088 178.449 176.300 0.102 0.000 0.970 321 D CA 1.060 55.109 54.000 0.081 0.000 0.851 321 D CB -0.583 40.253 40.800 0.061 0.000 0.943 321 D HN 0.437 nan 8.370 nan 0.000 0.488 322 R N 0.239 120.810 120.500 0.118 0.000 2.241 322 R HA 0.037 4.372 4.340 -0.008 0.000 0.224 322 R C 1.529 177.987 176.300 0.264 0.000 1.101 322 R CA 0.992 57.187 56.100 0.158 0.000 0.995 322 R CB -0.288 30.092 30.300 0.134 0.000 0.870 322 R HN 0.449 nan 8.270 nan 0.000 0.463 323 I N -4.147 116.550 120.570 0.210 0.000 3.816 323 I HA 0.411 4.576 4.170 -0.008 0.000 0.334 323 I C 0.581 176.777 176.117 0.131 0.000 1.551 323 I CA 0.074 61.487 61.300 0.189 0.000 1.153 323 I CB 0.796 38.910 38.000 0.190 0.000 1.197 323 I HN 0.093 nan 8.210 nan 0.000 0.439 324 G N 2.147 111.018 108.800 0.118 0.000 2.179 324 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.260 324 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.260 324 G C 0.078 175.023 174.900 0.075 0.000 0.977 324 G CA 0.140 45.290 45.100 0.084 0.000 0.641 324 G HN 0.510 nan 8.290 nan 0.000 0.533 325 I N 0.975 121.598 120.570 0.088 0.000 2.325 325 I HA 0.236 4.401 4.170 -0.008 0.000 0.291 325 I C 0.408 176.560 176.117 0.058 0.000 1.019 325 I CA -0.472 60.879 61.300 0.085 0.000 1.302 325 I CB 1.342 39.397 38.000 0.092 0.000 1.401 325 I HN 0.200 nan 8.210 nan 0.000 0.485 326 N N 6.340 125.063 118.700 0.037 0.000 2.589 326 N HA 0.324 5.059 4.740 -0.008 0.000 0.232 326 N C 0.957 176.474 175.510 0.012 0.000 1.015 326 N CA -0.319 52.734 53.050 0.006 0.000 0.931 326 N CB 0.738 39.205 38.487 -0.034 0.000 1.150 326 N HN 0.597 nan 8.380 nan 0.000 0.512 327 I N 2.659 123.271 120.570 0.070 0.000 2.226 327 I HA -0.278 3.888 4.170 -0.008 0.000 0.245 327 I C 2.419 178.566 176.117 0.049 0.000 1.100 327 I CA 1.019 62.423 61.300 0.173 0.000 1.374 327 I CB -0.106 38.030 38.000 0.226 0.000 1.057 327 I HN 0.634 nan 8.210 nan 0.000 0.413 328 K N 1.248 121.540 120.400 -0.179 0.000 2.089 328 K HA -0.216 4.099 4.320 -0.008 0.000 0.210 328 K C 1.956 178.347 176.600 -0.347 0.000 1.048 328 K CA 1.771 57.670 56.287 -0.646 0.000 0.926 328 K CB -0.039 31.965 32.500 -0.827 0.000 0.714 328 K HN 0.322 nan 8.250 nan 0.000 0.448 329 I N -0.270 120.167 120.570 -0.220 0.000 2.927 329 I HA -0.093 4.073 4.170 -0.008 0.000 0.268 329 I C 1.777 177.765 176.117 -0.216 0.000 1.153 329 I CA 0.515 61.708 61.300 -0.179 0.000 1.459 329 I CB 0.051 37.965 38.000 -0.144 0.000 1.149 329 I HN 0.220 nan 8.210 nan 0.000 0.443 330 E N 0.651 120.670 120.200 -0.302 0.000 2.122 330 E HA -0.027 4.319 4.350 -0.008 0.000 0.190 330 E C -0.242 175.757 176.600 -1.001 0.000 0.977 330 E CA 0.982 56.975 56.400 -0.679 0.000 0.820 330 E CB 0.255 29.452 29.700 -0.838 0.000 0.770 330 E HN 0.289 nan 8.360 nan 0.000 0.462 331 F N -0.111 119.854 119.950 0.025 0.000 2.686 331 F HA 0.290 4.813 4.527 -0.007 0.000 0.365 331 F C -2.166 173.686 175.800 0.087 0.000 1.196 331 F CA -2.328 55.714 58.000 0.069 0.000 1.198 331 F CB 1.456 40.529 39.000 0.121 0.000 1.454 331 F HN -0.143 nan 8.300 nan 0.000 0.539 332 P HA -0.220 nan 4.420 nan 0.000 0.214 332 P C 1.600 178.984 177.300 0.140 0.000 1.169 332 P CA 1.689 64.864 63.100 0.125 0.000 0.908 332 P CB 0.411 32.157 31.700 0.077 0.000 0.791 333 E N -0.651 119.598 120.200 0.082 0.000 2.110 333 E HA -0.102 4.243 4.350 -0.008 0.000 0.193 333 E C 2.105 178.747 176.600 0.070 0.000 0.988 333 E CA 0.915 57.316 56.400 0.001 0.000 0.804 333 E CB -1.026 28.633 29.700 -0.068 0.000 0.745 333 E HN 0.094 nan 8.360 nan 0.000 0.458 334 V N 0.905 120.922 119.914 0.172 0.000 2.515 334 V HA -0.243 3.872 4.120 -0.008 0.000 0.250 334 V C 2.159 178.512 176.094 0.432 0.000 1.058 334 V CA 1.514 64.009 62.300 0.326 0.000 1.064 334 V CB -0.641 31.411 31.823 0.382 0.000 0.675 334 V HN 0.221 nan 8.190 nan 0.000 0.461 335 Y N 1.432 121.851 120.300 0.198 0.000 2.145 335 Y HA -0.222 4.324 4.550 -0.007 0.000 0.286 335 Y C 2.458 178.399 175.900 0.067 0.000 1.145 335 Y CA 1.731 59.906 58.100 0.126 0.000 1.148 335 Y CB -0.271 38.232 38.460 0.072 0.000 0.981 335 Y HN 0.178 nan 8.280 nan 0.000 0.507 336 K N -1.162 119.238 120.400 0.000 0.000 2.032 336 K HA -0.261 4.054 4.320 -0.008 0.000 0.209 336 K C 1.956 178.515 176.600 -0.069 0.000 1.048 336 K CA 1.826 58.010 56.287 -0.172 0.000 0.927 336 K CB -0.870 31.565 32.500 -0.108 0.000 0.712 336 K HN 0.474 nan 8.250 nan 0.000 0.441 337 W N 2.201 123.419 121.300 -0.137 0.000 2.318 337 W HA -0.223 4.431 4.660 -0.009 0.000 0.313 337 W C 1.961 178.462 176.519 -0.030 0.000 1.221 337 W CA 2.063 59.337 57.345 -0.118 0.000 1.266 337 W CB -0.704 28.675 29.460 -0.135 0.000 1.150 337 W HN -0.056 nan 8.180 nan 0.000 0.496 338 T N 1.085 115.657 114.554 0.030 0.000 2.821 338 T HA -0.173 4.172 4.350 -0.008 0.000 0.267 338 T C 1.819 176.414 174.700 -0.174 0.000 1.046 338 T CA 1.620 63.633 62.100 -0.146 0.000 1.139 338 T CB -0.235 68.632 68.868 -0.001 0.000 0.871 338 T HN 0.029 nan 8.240 nan 0.000 0.454 339 K N 0.595 120.828 120.400 -0.279 0.000 2.057 339 K HA -0.082 4.233 4.320 -0.008 0.000 0.207 339 K C 2.161 178.629 176.600 -0.221 0.000 1.049 339 K CA 1.083 57.171 56.287 -0.331 0.000 0.931 339 K CB -0.470 31.701 32.500 -0.549 0.000 0.714 339 K HN 0.472 nan 8.250 nan 0.000 0.440 340 H N 0.620 119.606 119.070 -0.140 0.000 2.352 340 H HA -0.037 4.514 4.556 -0.008 0.000 0.299 340 H C 2.149 177.477 175.328 0.001 0.000 1.097 340 H CA 1.427 57.435 56.048 -0.067 0.000 1.311 340 H CB -0.058 29.646 29.762 -0.097 0.000 1.377 340 H HN 0.192 nan 8.280 nan 0.000 0.504 341 M N -0.698 118.957 119.600 0.092 0.000 2.200 341 M HA -0.102 4.374 4.480 -0.008 0.000 0.265 341 M C 1.986 178.274 176.300 -0.021 0.000 1.066 341 M CA 0.887 56.203 55.300 0.027 0.000 1.127 341 M CB 0.018 32.565 32.600 -0.089 0.000 1.379 341 M HN 0.097 nan 8.290 nan 0.000 0.420 342 M N -0.376 119.193 119.600 -0.051 0.000 2.476 342 M HA -0.070 4.406 4.480 -0.008 0.000 0.262 342 M C 1.733 178.013 176.300 -0.034 0.000 1.079 342 M CA 1.412 56.681 55.300 -0.051 0.000 1.104 342 M CB -0.961 31.596 32.600 -0.071 0.000 1.409 342 M HN 0.232 nan 8.290 nan 0.000 0.467 343 R N -0.250 120.238 120.500 -0.020 0.000 2.200 343 R HA 0.087 4.422 4.340 -0.008 0.000 0.208 343 R C 0.471 176.776 176.300 0.008 0.000 1.033 343 R CA 0.083 56.180 56.100 -0.006 0.000 1.000 343 R CB 0.110 30.414 30.300 0.007 0.000 0.906 343 R HN 0.335 nan 8.270 nan 0.000 0.462 344 R N 1.303 121.809 120.500 0.011 0.000 2.522 344 R HA -0.006 4.329 4.340 -0.008 0.000 0.284 344 R C -1.866 174.433 176.300 -0.001 0.000 1.032 344 R CA -1.193 54.910 56.100 0.004 0.000 1.049 344 R CB 0.150 30.444 30.300 -0.010 0.000 0.956 344 R HN -0.051 nan 8.270 nan 0.000 0.422 345 P HA -0.255 nan 4.420 nan 0.000 0.215 345 P C 0.965 178.272 177.300 0.011 0.000 1.157 345 P CA 1.713 64.817 63.100 0.007 0.000 0.874 345 P CB 0.160 31.864 31.700 0.006 0.000 0.790 346 A N -0.706 122.115 122.820 0.002 0.000 1.908 346 A HA -0.186 4.130 4.320 -0.008 0.000 0.218 346 A C 2.327 179.925 177.584 0.023 0.000 1.181 346 A CA 2.119 54.161 52.037 0.009 0.000 0.627 346 A CB -1.776 17.211 19.000 -0.022 0.000 0.818 346 A HN 0.043 nan 8.150 nan 0.000 0.445 347 V N 0.334 120.250 119.914 0.005 0.000 2.295 347 V HA -0.276 3.839 4.120 -0.008 0.000 0.246 347 V C 2.425 178.533 176.094 0.024 0.000 1.049 347 V CA 2.030 64.335 62.300 0.009 0.000 1.024 347 V CB -0.823 30.991 31.823 -0.015 0.000 0.648 347 V HN 0.577 nan 8.190 nan 0.000 0.447 348 I N -0.007 120.571 120.570 0.014 0.000 2.142 348 I HA -0.261 3.904 4.170 -0.008 0.000 0.240 348 I C 2.595 178.734 176.117 0.038 0.000 1.078 348 I CA 1.843 63.151 61.300 0.013 0.000 1.343 348 I CB -0.484 37.519 38.000 0.005 0.000 1.046 348 I HN 0.237 nan 8.210 nan 0.000 0.405 349 K N 1.665 122.094 120.400 0.049 0.000 2.009 349 K HA -0.177 4.139 4.320 -0.008 0.000 0.210 349 K C 2.136 178.808 176.600 0.121 0.000 1.049 349 K CA 1.927 58.256 56.287 0.070 0.000 0.929 349 K CB -0.572 31.968 32.500 0.066 0.000 0.714 349 K HN 0.282 nan 8.250 nan 0.000 0.440 350 A N 0.341 123.250 122.820 0.149 0.000 1.917 350 A HA -0.166 4.149 4.320 -0.008 0.000 0.219 350 A C 1.931 179.706 177.584 0.319 0.000 1.182 350 A CA 1.758 53.937 52.037 0.235 0.000 0.633 350 A CB -0.751 18.358 19.000 0.182 0.000 0.819 350 A HN 0.322 nan 8.150 nan 0.000 0.448 351 L N -0.335 121.013 121.223 0.208 0.000 2.549 351 L HA -0.057 4.278 4.340 -0.008 0.000 0.229 351 L C 2.438 179.367 176.870 0.100 0.000 1.158 351 L CA 1.210 56.120 54.840 0.116 0.000 0.842 351 L CB -0.784 41.233 42.059 -0.070 0.000 0.952 351 L HN 0.372 nan 8.230 nan 0.000 0.452 352 R N -0.750 119.852 120.500 0.171 0.000 2.055 352 R HA 0.261 4.596 4.340 -0.008 0.000 0.226 352 R C 1.058 177.516 176.300 0.263 0.000 1.135 352 R CA 0.739 56.921 56.100 0.137 0.000 0.959 352 R CB -0.319 30.038 30.300 0.096 0.000 0.854 352 R HN 0.392 nan 8.270 nan 0.000 0.431 353 G N 0.000 109.019 108.800 0.364 0.000 5.446 353 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 353 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 353 G CA 0.000 45.383 45.100 0.471 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925