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 2xvr_1_E DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.894 176.870 0.039 0.000 1.165 100 L CA 0.000 54.873 54.840 0.055 0.000 0.813 100 L CB 0.000 42.101 42.059 0.070 0.000 0.961 101 T N 3.161 117.739 114.554 0.040 0.000 2.892 101 T HA 0.945 5.295 4.350 0.000 0.000 0.311 101 T C -0.373 174.345 174.700 0.030 0.000 1.033 101 T CA 0.209 62.326 62.100 0.028 0.000 0.991 101 T CB 1.263 70.145 68.868 0.023 0.000 0.981 101 T HN 0.920 nan 8.240 nan 0.000 0.457 102 A N 2.637 125.472 122.820 0.026 0.000 2.588 102 A HA 0.727 5.047 4.320 0.000 0.000 0.309 102 A C -1.698 175.897 177.584 0.019 0.000 1.173 102 A CA -0.903 51.150 52.037 0.026 0.000 0.631 102 A CB 0.564 19.587 19.000 0.038 0.000 1.364 102 A HN 0.520 nan 8.150 nan 0.000 0.526 103 D N 0.974 121.386 120.400 0.020 0.000 2.350 103 D HA 0.379 5.019 4.640 0.000 0.000 0.249 103 D C 0.101 176.416 176.300 0.025 0.000 1.119 103 D CA 0.167 54.177 54.000 0.017 0.000 0.886 103 D CB 1.270 42.079 40.800 0.015 0.000 1.195 103 D HN 0.261 nan 8.370 nan 0.000 0.437 104 V N 4.197 124.122 119.914 0.020 0.000 2.180 104 V HA -0.003 4.117 4.120 0.000 0.000 0.238 104 V C 1.520 177.654 176.094 0.067 0.000 1.337 104 V CA 0.282 62.603 62.300 0.035 0.000 1.338 104 V CB -0.861 30.961 31.823 -0.001 0.000 1.431 104 V HN 0.434 nan 8.190 nan 0.000 0.498 105 L N 2.441 123.703 121.223 0.066 0.000 2.316 105 L HA 0.120 4.460 4.340 0.000 0.000 0.207 105 L C 2.088 178.996 176.870 0.064 0.000 1.070 105 L CA 0.492 55.367 54.840 0.058 0.000 0.820 105 L CB -0.081 42.005 42.059 0.046 0.000 0.992 105 L HN 0.383 nan 8.230 nan 0.000 0.466 106 I N -0.611 120.008 120.570 0.081 0.000 2.353 106 I HA -0.286 3.884 4.170 0.000 0.000 0.248 106 I C 2.469 178.619 176.117 0.055 0.000 1.119 106 I CA 1.640 62.980 61.300 0.068 0.000 1.417 106 I CB -0.693 37.360 38.000 0.089 0.000 1.078 106 I HN 0.265 nan 8.210 nan 0.000 0.421 107 Y N 2.300 122.583 120.300 -0.028 0.000 2.224 107 Y HA -0.274 4.276 4.550 0.000 0.000 0.289 107 Y C 2.223 178.094 175.900 -0.049 0.000 1.146 107 Y CA 1.742 59.813 58.100 -0.049 0.000 1.182 107 Y CB -0.104 38.331 38.460 -0.041 0.000 0.983 107 Y HN 0.207 nan 8.280 nan 0.000 0.524 108 D N 0.287 120.736 120.400 0.083 0.000 2.123 108 D HA -0.224 4.416 4.640 0.000 0.000 0.196 108 D C 2.142 178.392 176.300 -0.085 0.000 0.992 108 D CA 1.826 55.832 54.000 0.010 0.000 0.833 108 D CB -0.398 40.428 40.800 0.042 0.000 0.954 108 D HN 0.514 nan 8.370 nan 0.000 0.455 109 I N 0.463 120.986 120.570 -0.077 0.000 2.716 109 I HA -0.077 4.093 4.170 0.000 0.000 0.259 109 I C 0.790 176.812 176.117 -0.159 0.000 1.172 109 I CA 0.194 61.435 61.300 -0.098 0.000 1.478 109 I CB 0.335 38.298 38.000 -0.061 0.000 1.104 109 I HN -0.129 nan 8.210 nan 0.000 0.439 110 E N 1.716 121.791 120.200 -0.208 0.000 2.414 110 E HA -0.126 4.224 4.350 0.000 0.000 0.263 110 E C -0.339 176.061 176.600 -0.333 0.000 1.000 110 E CA -0.174 56.058 56.400 -0.280 0.000 0.914 110 E CB 0.414 29.917 29.700 -0.327 0.000 0.948 110 E HN 0.143 nan 8.360 nan 0.000 0.444 111 D N 2.213 122.444 120.400 -0.280 0.000 2.350 111 D HA 0.277 4.917 4.640 0.000 0.000 0.249 111 D C -1.282 174.855 176.300 -0.272 0.000 1.119 111 D CA -0.031 53.822 54.000 -0.246 0.000 0.886 111 D CB 1.034 41.713 40.800 -0.202 0.000 1.195 111 D HN 0.437 nan 8.370 nan 0.000 0.437 112 A N 4.137 126.823 122.820 -0.224 0.000 2.330 112 A HA 0.711 5.031 4.320 0.000 0.000 0.327 112 A C -0.667 176.859 177.584 -0.096 0.000 1.155 112 A CA -0.708 51.219 52.037 -0.183 0.000 0.803 112 A CB 1.000 19.899 19.000 -0.169 0.000 1.208 112 A HN 0.549 nan 8.150 nan 0.000 0.477 113 M N 2.401 121.966 119.600 -0.057 0.000 2.386 113 M HA 0.323 4.803 4.480 0.000 0.000 0.293 113 M C -0.362 175.989 176.300 0.085 0.000 1.120 113 M CA -0.592 54.722 55.300 0.024 0.000 0.909 113 M CB 2.074 34.686 32.600 0.021 0.000 1.661 113 M HN 0.853 nan 8.290 nan 0.000 0.452 114 N N 0.677 119.448 118.700 0.119 0.000 2.395 114 N HA 0.149 4.889 4.740 0.000 0.000 0.237 114 N C 0.037 175.721 175.510 0.290 0.000 1.063 114 N CA 0.493 53.675 53.050 0.219 0.000 1.187 114 N CB -0.221 38.332 38.487 0.110 0.000 1.551 114 N HN 0.809 nan 8.380 nan 0.000 0.621 115 H N -0.706 118.418 119.070 0.089 0.000 3.100 115 H HA -0.206 4.350 4.556 0.000 0.000 0.271 115 H C -0.788 174.577 175.328 0.061 0.000 1.116 115 H CA 1.078 57.150 56.048 0.040 0.000 1.177 115 H CB -2.105 27.695 29.762 0.063 0.000 1.294 115 H HN 0.453 nan 8.280 nan 0.000 0.334 116 Y N -0.844 119.509 120.300 0.089 0.000 2.336 116 Y HA 0.391 4.941 4.550 0.000 0.000 0.335 116 Y C 0.975 176.908 175.900 0.056 0.000 1.046 116 Y CA -0.729 57.414 58.100 0.071 0.000 1.198 116 Y CB 0.970 39.456 38.460 0.043 0.000 1.182 116 Y HN 0.049 nan 8.280 nan 0.000 0.502 117 D N 3.098 123.567 120.400 0.115 0.000 2.320 117 D HA -0.124 4.516 4.640 0.000 0.000 0.228 117 D C 1.463 177.855 176.300 0.154 0.000 0.978 117 D CA 1.915 55.953 54.000 0.063 0.000 0.905 117 D CB 0.192 41.026 40.800 0.057 0.000 1.051 117 D HN 0.448 nan 8.370 nan 0.000 0.471 118 V N -2.934 117.091 119.914 0.185 0.000 3.013 118 V HA 0.529 4.649 4.120 0.000 0.000 0.238 118 V C 0.775 176.997 176.094 0.213 0.000 1.161 118 V CA -0.138 62.276 62.300 0.190 0.000 1.170 118 V CB 0.089 31.998 31.823 0.143 0.000 0.917 118 V HN -0.051 nan 8.190 nan 0.000 0.478 119 R N 0.055 120.695 120.500 0.234 0.000 2.781 119 R HA 0.591 4.931 4.340 0.000 0.000 0.269 119 R C -0.734 175.681 176.300 0.193 0.000 1.025 119 R CA -0.226 55.973 56.100 0.165 0.000 0.914 119 R CB 1.660 32.002 30.300 0.070 0.000 1.236 119 R HN 0.311 nan 8.270 nan 0.000 0.465 120 S N 0.702 116.470 115.700 0.114 0.000 2.580 120 S HA 0.211 4.681 4.470 0.000 0.000 0.274 120 S C -0.599 174.089 174.600 0.146 0.000 1.329 120 S CA -0.107 58.190 58.200 0.161 0.000 1.036 120 S CB 0.477 63.752 63.200 0.125 0.000 0.919 120 S HN 0.282 nan 8.310 nan 0.000 0.515 121 E N 2.494 122.790 120.200 0.160 0.000 2.263 121 E HA 0.320 4.670 4.350 0.000 0.000 0.268 121 E C -1.565 175.078 176.600 0.071 0.000 0.884 121 E CA -0.441 56.023 56.400 0.107 0.000 0.766 121 E CB 1.749 31.489 29.700 0.067 0.000 1.196 121 E HN 0.694 nan 8.360 nan 0.000 0.416 122 Y N -1.149 119.109 120.300 -0.069 0.000 2.545 122 Y HA 0.720 5.270 4.550 0.000 0.000 0.348 122 Y C -0.549 175.306 175.900 -0.074 0.000 1.002 122 Y CA -1.099 56.939 58.100 -0.103 0.000 1.039 122 Y CB 1.434 39.843 38.460 -0.084 0.000 1.271 122 Y HN 0.211 nan 8.280 nan 0.000 0.467 123 T N 0.452 114.966 114.554 -0.067 0.000 2.809 123 T HA 0.730 5.080 4.350 0.000 0.000 0.284 123 T C -0.560 174.137 174.700 -0.004 0.000 0.992 123 T CA -0.455 61.573 62.100 -0.120 0.000 0.957 123 T CB 0.874 69.689 68.868 -0.088 0.000 0.942 123 T HN 1.067 nan 8.240 nan 0.000 0.439 124 S N 2.556 118.241 115.700 -0.025 0.000 2.634 124 S HA 0.671 5.141 4.470 0.000 0.000 0.296 124 S C -0.615 173.982 174.600 -0.005 0.000 1.104 124 S CA -1.192 57.030 58.200 0.037 0.000 0.920 124 S CB 1.499 64.776 63.200 0.129 0.000 1.111 124 S HN 1.000 nan 8.310 nan 0.000 0.493 125 Q N 0.742 120.544 119.800 0.004 0.000 2.230 125 Q HA 0.727 5.067 4.340 0.000 0.000 0.248 125 Q C -1.240 174.756 176.000 -0.006 0.000 0.915 125 Q CA -0.891 54.908 55.803 -0.006 0.000 0.900 125 Q CB 0.635 29.372 28.738 -0.001 0.000 1.229 125 Q HN 0.595 nan 8.270 nan 0.000 0.439 126 L N 1.300 122.515 121.223 -0.013 0.000 2.333 126 L HA 0.857 5.197 4.340 0.000 0.000 0.269 126 L C 0.620 177.486 176.870 -0.006 0.000 1.010 126 L CA -0.011 54.821 54.840 -0.014 0.000 0.818 126 L CB 1.633 43.678 42.059 -0.024 0.000 1.306 126 L HN 1.037 nan 8.230 nan 0.000 0.430 127 G N 0.934 109.733 108.800 -0.001 0.000 2.752 127 G HA2 0.084 4.044 3.960 0.000 0.000 0.234 127 G HA3 0.084 4.044 3.960 0.000 0.000 0.234 127 G C -0.917 173.990 174.900 0.012 0.000 1.367 127 G CA 0.065 45.170 45.100 0.008 0.000 0.879 127 G HN 1.058 nan 8.290 nan 0.000 0.563 128 E N -1.742 118.467 120.200 0.014 0.000 2.401 128 E HA 0.591 4.941 4.350 0.000 0.000 0.280 128 E C -1.112 175.496 176.600 0.013 0.000 1.039 128 E CA -0.295 56.114 56.400 0.015 0.000 0.814 128 E CB 1.240 30.952 29.700 0.020 0.000 1.275 128 E HN 1.227 nan 8.360 nan 0.000 0.448 129 S N 1.098 116.805 115.700 0.012 0.000 2.451 129 S HA 0.638 5.108 4.470 0.000 0.000 0.301 129 S C -0.758 173.849 174.600 0.011 0.000 1.116 129 S CA -0.559 57.647 58.200 0.010 0.000 1.093 129 S CB 0.466 63.670 63.200 0.008 0.000 1.017 129 S HN 0.425 nan 8.310 nan 0.000 0.482 130 L N 3.609 124.839 121.223 0.011 0.000 2.235 130 L HA 1.017 5.357 4.340 0.000 0.000 0.260 130 L C -0.491 176.385 176.870 0.010 0.000 1.025 130 L CA -0.381 54.466 54.840 0.012 0.000 0.836 130 L CB 1.828 43.895 42.059 0.013 0.000 1.395 130 L HN 0.835 nan 8.230 nan 0.000 0.443 131 A N 1.753 124.579 122.820 0.009 0.000 2.572 131 A HA 0.882 5.202 4.320 0.000 0.000 0.295 131 A C -1.543 176.045 177.584 0.008 0.000 1.072 131 A CA -0.358 51.684 52.037 0.008 0.000 0.691 131 A CB 1.698 20.702 19.000 0.007 0.000 1.291 131 A HN 0.730 nan 8.150 nan 0.000 0.404 132 M N 0.184 119.788 119.600 0.007 0.000 2.325 132 M HA 0.828 5.308 4.480 0.000 0.000 0.285 132 M C -0.827 175.476 176.300 0.005 0.000 1.119 132 M CA -0.302 55.002 55.300 0.006 0.000 0.959 132 M CB 1.755 34.359 32.600 0.007 0.000 1.737 132 M HN 2.189 nan 8.290 nan 0.000 0.486 133 A N 1.679 124.502 122.820 0.005 0.000 2.544 133 A HA 1.007 5.327 4.320 0.000 0.000 0.291 133 A C -1.851 175.736 177.584 0.004 0.000 1.055 133 A CA -0.222 51.818 52.037 0.004 0.000 0.651 133 A CB 0.861 19.864 19.000 0.004 0.000 1.296 133 A HN 1.803 nan 8.150 nan 0.000 0.431 134 A N -0.220 122.602 122.820 0.004 0.000 2.470 134 A HA 0.813 5.133 4.320 0.000 0.000 0.271 134 A C -0.653 176.933 177.584 0.003 0.000 1.269 134 A CA -0.395 51.644 52.037 0.003 0.000 0.828 134 A CB 0.503 19.505 19.000 0.003 0.000 1.374 134 A HN 0.787 nan 8.150 nan 0.000 0.454 135 D N -0.879 119.522 120.400 0.003 0.000 2.371 135 D HA 0.468 5.108 4.640 0.000 0.000 0.242 135 D C 1.139 177.440 176.300 0.002 0.000 1.218 135 D CA 1.752 55.754 54.000 0.003 0.000 0.945 135 D CB 0.634 41.435 40.800 0.003 0.000 1.137 135 D HN 1.297 nan 8.370 nan 0.000 0.464 136 G N -0.464 108.337 108.800 0.002 0.000 2.601 136 G HA2 0.194 4.154 3.960 0.000 0.000 0.252 136 G HA3 0.194 4.154 3.960 0.000 0.000 0.252 136 G C -0.435 174.467 174.900 0.002 0.000 1.294 136 G CA 0.181 45.282 45.100 0.002 0.000 0.912 136 G HN 0.889 nan 8.290 nan 0.000 0.574 137 A N -2.025 120.796 122.820 0.002 0.000 2.437 137 A HA 0.919 5.239 4.320 0.000 0.000 0.292 137 A C -0.075 177.511 177.584 0.002 0.000 1.173 137 A CA 0.395 52.433 52.037 0.002 0.000 0.785 137 A CB 1.833 20.834 19.000 0.002 0.000 1.351 137 A HN 2.264 nan 8.150 nan 0.000 0.431 138 V N 0.962 120.877 119.914 0.002 0.000 2.617 138 V HA 0.615 4.735 4.120 0.000 0.000 0.298 138 V C -1.091 175.005 176.094 0.002 0.000 1.048 138 V CA -0.644 61.657 62.300 0.002 0.000 0.964 138 V CB 1.225 33.050 31.823 0.002 0.000 1.004 138 V HN 0.681 nan 8.190 nan 0.000 0.466 139 L N 4.784 126.008 121.223 0.002 0.000 2.354 139 L HA 0.651 4.991 4.340 0.000 0.000 0.269 139 L C 0.278 177.150 176.870 0.003 0.000 1.005 139 L CA -0.529 54.312 54.840 0.003 0.000 0.819 139 L CB 1.444 43.505 42.059 0.003 0.000 1.311 139 L HN 0.779 nan 8.230 nan 0.000 0.423 140 A N 2.738 125.560 122.820 0.003 0.000 2.415 140 A HA 0.554 4.874 4.320 0.000 0.000 0.309 140 A C -0.152 177.435 177.584 0.004 0.000 1.356 140 A CA -0.265 51.774 52.037 0.003 0.000 0.998 140 A CB -0.262 18.740 19.000 0.003 0.000 1.145 140 A HN 0.742 nan 8.150 nan 0.000 0.545 141 E N 1.915 122.117 120.200 0.004 0.000 2.263 141 E HA 0.510 4.860 4.350 0.000 0.000 0.268 141 E C -1.140 175.463 176.600 0.004 0.000 0.884 141 E CA -0.550 55.853 56.400 0.004 0.000 0.766 141 E CB 2.284 31.986 29.700 0.004 0.000 1.196 141 E HN 0.580 nan 8.360 nan 0.000 0.416 142 I N 1.759 122.332 120.570 0.005 0.000 2.947 142 I HA 0.736 4.906 4.170 0.000 0.000 0.314 142 I C -0.963 175.157 176.117 0.005 0.000 1.028 142 I CA -0.679 60.624 61.300 0.005 0.000 1.077 142 I CB 1.551 39.555 38.000 0.005 0.000 1.274 142 I HN 0.681 nan 8.210 nan 0.000 0.485 143 A N 2.580 125.403 122.820 0.005 0.000 2.387 143 A HA 0.976 5.296 4.320 0.000 0.000 0.303 143 A C -0.638 176.949 177.584 0.005 0.000 1.145 143 A CA -0.137 51.903 52.037 0.005 0.000 0.801 143 A CB 1.389 20.391 19.000 0.004 0.000 1.342 143 A HN 1.087 nan 8.150 nan 0.000 0.440 144 G N -0.231 108.573 108.800 0.005 0.000 2.716 144 G HA2 0.512 4.472 3.960 0.000 0.000 0.299 144 G HA3 0.512 4.472 3.960 0.000 0.000 0.299 144 G C -1.525 173.378 174.900 0.005 0.000 1.450 144 G CA -0.447 44.656 45.100 0.006 0.000 0.968 144 G HN 0.740 nan 8.290 nan 0.000 0.566 145 L N 0.691 121.916 121.223 0.003 0.000 2.358 145 L HA 0.643 4.983 4.340 0.000 0.000 0.268 145 L C 0.187 177.058 176.870 0.002 0.000 1.032 145 L CA -0.692 54.149 54.840 0.002 0.000 0.805 145 L CB 1.670 43.729 42.059 -0.001 0.000 1.253 145 L HN 0.599 nan 8.230 nan 0.000 0.452 146 C N 1.716 121.016 119.300 0.001 0.000 2.459 146 C HA 0.401 4.861 4.460 0.000 0.000 0.374 146 C C 0.332 175.319 174.990 -0.005 0.000 1.241 146 C CA -0.691 58.327 59.018 -0.000 0.000 2.352 146 C CB 0.707 28.447 27.740 0.000 0.000 2.490 146 C HN 0.675 nan 8.230 nan 0.000 0.583 147 N N -0.050 118.645 118.700 -0.008 0.000 2.384 147 N HA 0.678 5.418 4.740 0.000 0.000 0.301 147 N C -1.413 174.086 175.510 -0.019 0.000 1.133 147 N CA -0.352 52.690 53.050 -0.014 0.000 0.853 147 N CB 1.679 40.158 38.487 -0.014 0.000 1.241 147 N HN 0.514 nan 8.380 nan 0.000 0.502 148 V N 1.596 121.494 119.914 -0.026 0.000 2.540 148 V HA 0.522 4.642 4.120 0.000 0.000 0.302 148 V C -0.948 175.115 176.094 -0.051 0.000 1.035 148 V CA -0.549 61.730 62.300 -0.035 0.000 0.873 148 V CB 1.324 33.127 31.823 -0.033 0.000 0.992 148 V HN 0.868 nan 8.190 nan 0.000 0.428 149 E N 4.086 124.244 120.200 -0.069 0.000 2.221 149 E HA 0.711 5.061 4.350 0.000 0.000 0.268 149 E C -1.197 175.307 176.600 -0.160 0.000 0.933 149 E CA -0.852 55.488 56.400 -0.100 0.000 0.809 149 E CB 2.110 31.752 29.700 -0.097 0.000 1.190 149 E HN 0.439 nan 8.360 nan 0.000 0.406 150 S N 2.045 117.640 115.700 -0.174 0.000 2.718 150 S HA 0.282 4.752 4.470 0.000 0.000 0.294 150 S C -0.677 173.771 174.600 -0.253 0.000 1.157 150 S CA -0.968 57.092 58.200 -0.232 0.000 1.121 150 S CB 0.639 63.754 63.200 -0.141 0.000 1.015 150 S HN 0.330 nan 8.310 nan 0.000 0.479 151 K N 1.983 122.097 120.400 -0.477 0.000 2.098 151 K HA 0.389 4.709 4.320 0.000 0.000 0.258 151 K C -0.968 175.548 176.600 -0.140 0.000 0.973 151 K CA -0.587 55.503 56.287 -0.328 0.000 0.898 151 K CB 1.564 33.833 32.500 -0.385 0.000 1.057 151 K HN 0.640 nan 8.250 nan 0.000 0.447 152 Y N 1.710 121.962 120.300 -0.080 0.000 2.377 152 Y HA 0.333 4.883 4.550 0.000 0.000 0.339 152 Y C -0.899 175.039 175.900 0.064 0.000 1.011 152 Y CA -0.759 57.342 58.100 0.002 0.000 1.093 152 Y CB 1.255 39.712 38.460 -0.006 0.000 1.201 152 Y HN 0.446 nan 8.280 nan 0.000 0.455 153 N N 4.986 123.310 118.700 -0.627 0.000 2.491 153 N HA 0.171 4.911 4.740 0.000 0.000 0.274 153 N C -1.442 173.641 175.510 -0.712 0.000 1.023 153 N CA -0.712 52.047 53.050 -0.485 0.000 0.902 153 N CB 1.662 40.049 38.487 -0.168 0.000 1.267 153 N HN 0.730 nan 8.380 nan 0.000 0.503 154 E N 0.584 120.463 120.200 -0.535 0.000 2.283 154 E HA 0.374 4.724 4.350 0.000 0.000 0.271 154 E C -0.555 175.989 176.600 -0.094 0.000 1.031 154 E CA -0.841 55.398 56.400 -0.268 0.000 0.868 154 E CB 0.852 30.555 29.700 0.004 0.000 1.094 154 E HN 0.310 nan 8.360 nan 0.000 0.401 155 N N 2.021 120.687 118.700 -0.056 0.000 2.446 155 N HA 0.283 5.023 4.740 0.000 0.000 0.265 155 N C -1.456 174.040 175.510 -0.024 0.000 0.975 155 N CA -0.565 52.459 53.050 -0.043 0.000 0.928 155 N CB 0.682 39.124 38.487 -0.074 0.000 1.160 155 N HN 0.710 nan 8.380 nan 0.000 0.495 156 I N 1.550 122.105 120.570 -0.024 0.000 2.713 156 I HA 0.256 4.426 4.170 0.000 0.000 0.300 156 I C 0.566 176.656 176.117 -0.044 0.000 1.009 156 I CA -0.515 60.766 61.300 -0.031 0.000 1.305 156 I CB 0.916 38.890 38.000 -0.043 0.000 1.430 156 I HN 0.563 nan 8.210 nan 0.000 0.546 157 E N 2.541 122.716 120.200 -0.042 0.000 2.330 157 E HA 0.537 4.887 4.350 0.000 0.000 0.256 157 E C -0.456 176.115 176.600 -0.049 0.000 1.146 157 E CA -0.715 55.659 56.400 -0.044 0.000 0.945 157 E CB 1.342 31.020 29.700 -0.037 0.000 1.182 157 E HN 0.726 nan 8.360 nan 0.000 0.480 158 G N 1.296 110.069 108.800 -0.044 0.000 3.829 158 G HA2 0.389 4.349 3.960 0.000 0.000 0.289 158 G HA3 0.389 4.349 3.960 0.000 0.000 0.289 158 G C -1.011 173.872 174.900 -0.030 0.000 1.274 158 G CA -0.352 44.721 45.100 -0.044 0.000 0.698 158 G HN 0.067 nan 8.290 nan 0.000 0.488 159 L N 0.648 121.858 121.223 -0.021 0.000 2.448 159 L HA 0.942 5.282 4.340 0.000 0.000 0.258 159 L C 0.876 177.743 176.870 -0.005 0.000 1.104 159 L CA -0.151 54.685 54.840 -0.007 0.000 0.800 159 L CB 1.572 43.631 42.059 -0.000 0.000 1.241 159 L HN 0.588 nan 8.230 nan 0.000 0.472 160 G N -0.876 107.927 108.800 0.005 0.000 1.968 160 G HA2 0.199 4.159 3.960 0.000 0.000 0.183 160 G HA3 0.199 4.159 3.960 0.000 0.000 0.183 160 G C -0.646 174.256 174.900 0.004 0.000 1.665 160 G CA -0.317 44.785 45.100 0.003 0.000 1.015 160 G HN 0.626 nan 8.290 nan 0.000 0.624 161 T N 0.092 114.650 114.554 0.006 0.000 2.715 161 T HA 0.733 5.083 4.350 0.000 0.000 0.320 161 T C 0.726 175.414 174.700 -0.020 0.000 1.046 161 T CA 0.985 63.084 62.100 -0.001 0.000 0.983 161 T CB 0.750 69.618 68.868 0.001 0.000 1.183 161 T HN 2.058 nan 8.240 nan 0.000 0.522 162 A N 1.456 124.251 122.820 -0.042 0.000 2.611 162 A HA 0.491 4.811 4.320 0.000 0.000 0.282 162 A C -0.118 177.399 177.584 -0.112 0.000 1.114 162 A CA -0.517 51.483 52.037 -0.061 0.000 0.800 162 A CB 0.976 19.948 19.000 -0.047 0.000 1.325 162 A HN 0.735 nan 8.150 nan 0.000 0.411 163 T N 2.683 117.137 114.554 -0.165 0.000 2.776 163 T HA 0.437 4.787 4.350 0.000 0.000 0.292 163 T C -0.172 174.257 174.700 -0.452 0.000 0.921 163 T CA 0.165 62.053 62.100 -0.354 0.000 1.038 163 T CB -0.843 67.759 68.868 -0.443 0.000 0.910 163 T HN 0.623 nan 8.240 nan 0.000 0.536 164 V N 7.995 127.720 119.914 -0.315 0.000 2.383 164 V HA 0.411 4.531 4.120 0.000 0.000 0.275 164 V C 0.701 176.733 176.094 -0.103 0.000 1.036 164 V CA -1.007 61.191 62.300 -0.170 0.000 0.889 164 V CB 1.001 32.770 31.823 -0.091 0.000 0.985 164 V HN 0.846 nan 8.190 nan 0.000 0.459 165 I N 2.713 123.332 120.570 0.081 0.000 2.575 165 I HA 0.145 4.315 4.170 0.000 0.000 0.285 165 I C 1.571 177.740 176.117 0.087 0.000 1.085 165 I CA 0.132 61.581 61.300 0.249 0.000 1.403 165 I CB 1.124 39.297 38.000 0.288 0.000 1.409 165 I HN 0.875 nan 8.210 nan 0.000 0.557 166 E N 2.650 122.890 120.200 0.068 0.000 2.118 166 E HA -0.258 4.092 4.350 0.000 0.000 0.195 166 E C 1.667 178.278 176.600 0.017 0.000 0.992 166 E CA 2.081 58.497 56.400 0.027 0.000 0.804 166 E CB 0.097 29.806 29.700 0.016 0.000 0.741 166 E HN 0.950 nan 8.360 nan 0.000 0.458 167 T N -2.042 112.523 114.554 0.019 0.000 2.708 167 T HA -0.136 4.214 4.350 0.000 0.000 0.266 167 T C 1.998 176.704 174.700 0.010 0.000 1.037 167 T CA 1.811 63.916 62.100 0.009 0.000 1.146 167 T CB -0.794 68.075 68.868 0.003 0.000 0.865 167 T HN 0.016 nan 8.240 nan 0.000 0.435 168 T N 1.329 115.894 114.554 0.018 0.000 2.904 168 T HA -0.025 4.325 4.350 0.000 0.000 0.267 168 T C 2.053 176.756 174.700 0.006 0.000 1.059 168 T CA 1.226 63.334 62.100 0.013 0.000 1.137 168 T CB -0.359 68.521 68.868 0.019 0.000 0.879 168 T HN 0.401 nan 8.240 nan 0.000 0.467 169 Q N 1.660 121.463 119.800 0.006 0.000 2.124 169 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 169 Q C 1.825 177.823 176.000 -0.003 0.000 0.977 169 Q CA 1.734 57.536 55.803 -0.003 0.000 0.850 169 Q CB -0.328 28.407 28.738 -0.006 0.000 0.901 169 Q HN 0.642 nan 8.270 nan 0.000 0.429 170 N N -0.851 117.849 118.700 -0.001 0.000 2.290 170 N HA -0.054 4.686 4.740 0.000 0.000 0.179 170 N C 1.418 176.927 175.510 -0.002 0.000 1.016 170 N CA 0.760 53.809 53.050 -0.002 0.000 0.871 170 N CB -0.040 38.446 38.487 -0.001 0.000 0.987 170 N HN 0.102 nan 8.380 nan 0.000 0.431 171 K N 0.778 121.177 120.400 -0.001 0.000 2.025 171 K HA 0.060 4.380 4.320 0.000 0.000 0.207 171 K C -0.181 176.418 176.600 -0.001 0.000 1.049 171 K CA 0.862 57.148 56.287 -0.001 0.000 0.933 171 K CB 0.115 32.615 32.500 0.000 0.000 0.714 171 K HN 0.097 nan 8.250 nan 0.000 0.438 172 A N -0.099 122.720 122.820 -0.001 0.000 2.293 172 A HA 0.587 4.907 4.320 0.000 0.000 0.312 172 A C 0.208 177.789 177.584 -0.005 0.000 1.309 172 A CA -0.220 51.816 52.037 -0.003 0.000 0.839 172 A CB 1.442 20.441 19.000 -0.002 0.000 1.155 172 A HN 0.328 nan 8.150 nan 0.000 0.501 173 A N 2.450 125.267 122.820 -0.005 0.000 2.016 173 A HA 0.127 4.447 4.320 0.000 0.000 0.217 173 A C 1.535 179.114 177.584 -0.008 0.000 1.162 173 A CA 0.891 52.924 52.037 -0.007 0.000 0.662 173 A CB -0.201 18.795 19.000 -0.006 0.000 0.812 173 A HN 0.673 nan 8.150 nan 0.000 0.450 174 L N -0.544 120.675 121.223 -0.007 0.000 2.217 174 L HA -0.076 4.264 4.340 0.000 0.000 0.211 174 L C 2.563 179.428 176.870 -0.009 0.000 1.107 174 L CA 2.141 56.976 54.840 -0.007 0.000 0.783 174 L CB -1.914 40.142 42.059 -0.005 0.000 0.919 174 L HN 0.435 nan 8.230 nan 0.000 0.442 175 T N -0.894 113.655 114.554 -0.009 0.000 2.929 175 T HA -0.198 4.152 4.350 0.000 0.000 0.271 175 T C 1.528 176.219 174.700 -0.015 0.000 1.085 175 T CA 1.572 63.666 62.100 -0.010 0.000 1.125 175 T CB 0.025 68.888 68.868 -0.008 0.000 0.874 175 T HN 0.308 nan 8.240 nan 0.000 0.494 176 D N 0.077 120.467 120.400 -0.017 0.000 2.110 176 D HA -0.028 4.612 4.640 0.000 0.000 0.202 176 D C 2.264 178.552 176.300 -0.020 0.000 0.975 176 D CA 1.092 55.078 54.000 -0.023 0.000 0.839 176 D CB -0.095 40.690 40.800 -0.025 0.000 0.996 176 D HN 0.328 nan 8.370 nan 0.000 0.464 177 Q N -0.331 119.460 119.800 -0.016 0.000 2.167 177 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 177 Q C 2.265 178.257 176.000 -0.013 0.000 0.970 177 Q CA 0.781 56.576 55.803 -0.014 0.000 0.855 177 Q CB -0.118 28.613 28.738 -0.011 0.000 0.911 177 Q HN 0.196 nan 8.270 nan 0.000 0.438 178 V N 0.525 120.432 119.914 -0.012 0.000 2.358 178 V HA -0.250 3.870 4.120 0.000 0.000 0.246 178 V C 2.140 178.227 176.094 -0.012 0.000 1.047 178 V CA 1.678 63.972 62.300 -0.010 0.000 1.035 178 V CB -1.083 30.734 31.823 -0.009 0.000 0.658 178 V HN 0.429 nan 8.190 nan 0.000 0.452 179 A N -0.170 122.641 122.820 -0.015 0.000 1.877 179 A HA -0.175 4.145 4.320 0.000 0.000 0.216 179 A C 2.166 179.740 177.584 -0.017 0.000 1.186 179 A CA 1.871 53.898 52.037 -0.017 0.000 0.620 179 A CB -0.599 18.388 19.000 -0.023 0.000 0.822 179 A HN 0.425 nan 8.150 nan 0.000 0.443 180 L N -0.257 120.955 121.223 -0.018 0.000 2.012 180 L HA -0.108 4.232 4.340 0.000 0.000 0.210 180 L C 2.674 179.536 176.870 -0.014 0.000 1.073 180 L CA 1.924 56.754 54.840 -0.016 0.000 0.748 180 L CB -0.692 41.357 42.059 -0.016 0.000 0.891 180 L HN 0.429 nan 8.230 nan 0.000 0.431 181 G N -1.915 106.877 108.800 -0.013 0.000 2.598 181 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 181 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 181 G C 1.720 176.612 174.900 -0.013 0.000 1.131 181 G CA 0.262 45.354 45.100 -0.013 0.000 0.785 181 G HN 0.201 nan 8.290 nan 0.000 0.539 182 K N 0.672 121.064 120.400 -0.013 0.000 2.262 182 K HA 0.027 4.347 4.320 0.000 0.000 0.200 182 K C 2.429 179.021 176.600 -0.013 0.000 1.058 182 K CA 0.807 57.087 56.287 -0.012 0.000 0.974 182 K CB 0.080 32.575 32.500 -0.010 0.000 0.910 182 K HN 0.499 nan 8.250 nan 0.000 0.484 183 E N 0.826 121.017 120.200 -0.014 0.000 2.204 183 E HA -0.181 4.169 4.350 0.000 0.000 0.194 183 E C 1.986 178.575 176.600 -0.018 0.000 0.989 183 E CA 0.847 57.238 56.400 -0.015 0.000 0.824 183 E CB -0.371 29.321 29.700 -0.014 0.000 0.756 183 E HN 0.282 nan 8.360 nan 0.000 0.477 184 I N 0.750 121.308 120.570 -0.020 0.000 2.286 184 I HA -0.213 3.957 4.170 0.000 0.000 0.245 184 I C 2.001 178.098 176.117 -0.033 0.000 1.104 184 I CA 0.802 62.086 61.300 -0.027 0.000 1.397 184 I CB 0.101 38.086 38.000 -0.025 0.000 1.072 184 I HN 0.113 nan 8.210 nan 0.000 0.417 185 I N 1.260 121.814 120.570 -0.027 0.000 2.252 185 I HA -0.183 3.987 4.170 0.000 0.000 0.245 185 I C 2.822 178.924 176.117 -0.025 0.000 1.102 185 I CA 1.477 62.760 61.300 -0.028 0.000 1.385 185 I CB -1.966 36.022 38.000 -0.019 0.000 1.064 185 I HN 0.245 nan 8.210 nan 0.000 0.414 186 A N 0.796 123.605 122.820 -0.020 0.000 1.978 186 A HA -0.056 4.264 4.320 0.000 0.000 0.220 186 A C 2.405 179.975 177.584 -0.022 0.000 1.170 186 A CA 2.002 54.029 52.037 -0.016 0.000 0.636 186 A CB -0.493 18.500 19.000 -0.012 0.000 0.810 186 A HN 0.436 nan 8.150 nan 0.000 0.448 187 A N -1.352 121.450 122.820 -0.031 0.000 2.169 187 A HA 0.411 4.731 4.320 0.000 0.000 0.210 187 A C 1.915 179.466 177.584 -0.055 0.000 1.168 187 A CA 0.354 52.367 52.037 -0.040 0.000 0.813 187 A CB -0.240 18.737 19.000 -0.039 0.000 0.861 187 A HN 0.385 nan 8.150 nan 0.000 0.481 188 L N 0.316 121.503 121.223 -0.061 0.000 2.141 188 L HA -0.128 4.212 4.340 0.000 0.000 0.209 188 L C 2.894 179.723 176.870 -0.069 0.000 1.094 188 L CA 1.804 56.593 54.840 -0.086 0.000 0.763 188 L CB -0.392 41.612 42.059 -0.091 0.000 0.908 188 L HN 0.622 nan 8.230 nan 0.000 0.437 189 T N -3.721 110.808 114.554 -0.041 0.000 2.951 189 T HA -0.135 4.215 4.350 0.000 0.000 0.268 189 T C 1.808 176.499 174.700 -0.014 0.000 1.073 189 T CA 0.626 62.715 62.100 -0.019 0.000 1.134 189 T CB -0.109 68.756 68.868 -0.006 0.000 0.884 189 T HN 0.214 nan 8.240 nan 0.000 0.479 190 K N 1.254 121.639 120.400 -0.027 0.000 2.148 190 K HA 0.214 4.534 4.320 0.000 0.000 0.204 190 K C 2.739 179.317 176.600 -0.037 0.000 1.050 190 K CA 1.012 57.280 56.287 -0.032 0.000 0.942 190 K CB -0.351 32.123 32.500 -0.043 0.000 0.724 190 K HN 0.436 nan 8.250 nan 0.000 0.446 191 A N 1.572 124.364 122.820 -0.048 0.000 1.898 191 A HA -0.159 4.161 4.320 0.000 0.000 0.216 191 A C 2.000 179.579 177.584 -0.009 0.000 1.181 191 A CA 1.163 53.171 52.037 -0.048 0.000 0.620 191 A CB -0.337 18.605 19.000 -0.098 0.000 0.819 191 A HN 0.190 nan 8.150 nan 0.000 0.442 192 R N -0.432 120.064 120.500 -0.006 0.000 2.091 192 R HA -0.152 4.188 4.340 0.000 0.000 0.238 192 R C 2.474 178.818 176.300 0.073 0.000 1.136 192 R CA 1.307 57.430 56.100 0.038 0.000 0.959 192 R CB -0.559 29.759 30.300 0.030 0.000 0.856 192 R HN 0.514 nan 8.270 nan 0.000 0.437 193 A N 1.183 124.033 122.820 0.051 0.000 1.948 193 A HA -0.188 4.132 4.320 0.000 0.000 0.220 193 A C 2.345 179.979 177.584 0.083 0.000 1.177 193 A CA 1.944 54.018 52.037 0.062 0.000 0.636 193 A CB -0.604 18.412 19.000 0.025 0.000 0.815 193 A HN 0.444 nan 8.150 nan 0.000 0.449 194 A N -0.712 122.147 122.820 0.066 0.000 1.898 194 A HA 0.144 4.464 4.320 0.000 0.000 0.214 194 A C 2.140 179.896 177.584 0.286 0.000 1.183 194 A CA 1.213 53.319 52.037 0.115 0.000 0.622 194 A CB -0.479 18.541 19.000 0.033 0.000 0.824 194 A HN 0.440 nan 8.150 nan 0.000 0.444 195 L N 0.037 121.378 121.223 0.196 0.000 2.056 195 L HA -0.148 4.192 4.340 0.000 0.000 0.207 195 L C 2.970 179.999 176.870 0.264 0.000 1.078 195 L CA 1.816 56.759 54.840 0.171 0.000 0.749 195 L CB -0.754 41.387 42.059 0.137 0.000 0.901 195 L HN 0.672 nan 8.230 nan 0.000 0.433 196 T N -0.992 113.719 114.554 0.263 0.000 2.824 196 T HA -0.017 4.333 4.350 0.000 0.000 0.238 196 T C 0.417 175.319 174.700 0.336 0.000 1.067 196 T CA 0.627 62.889 62.100 0.270 0.000 1.286 196 T CB -0.043 68.934 68.868 0.181 0.000 0.980 196 T HN 0.298 nan 8.240 nan 0.000 0.414 197 K N 0.540 121.074 120.400 0.222 0.000 2.140 197 K HA 0.325 4.645 4.320 0.000 0.000 0.354 197 K C -1.790 174.895 176.600 0.142 0.000 1.721 197 K CA -0.539 55.830 56.287 0.136 0.000 1.026 197 K CB -0.514 32.019 32.500 0.054 0.000 1.398 197 K HN 0.304 nan 8.250 nan 0.000 0.449 198 N N 1.231 120.010 118.700 0.131 0.000 2.934 198 N HA 0.262 5.002 4.740 0.000 0.000 0.253 198 N C -1.780 173.816 175.510 0.144 0.000 1.466 198 N CA -0.702 52.433 53.050 0.142 0.000 0.858 198 N CB 1.216 39.776 38.487 0.122 0.000 1.459 198 N HN 0.401 nan 8.380 nan 0.000 0.532 199 Y N 1.064 121.388 120.300 0.041 0.000 2.341 199 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 199 Y C -0.245 175.661 175.900 0.010 0.000 0.997 199 Y CA -0.310 57.801 58.100 0.020 0.000 1.149 199 Y CB 0.777 39.251 38.460 0.023 0.000 1.171 199 Y HN 0.163 nan 8.280 nan 0.000 0.494 200 V N 9.530 129.235 119.914 -0.349 0.000 2.435 200 V HA 0.369 4.489 4.120 0.000 0.000 0.290 200 V C -2.004 173.936 176.094 -0.258 0.000 1.030 200 V CA -2.338 59.835 62.300 -0.213 0.000 0.881 200 V CB 1.801 33.517 31.823 -0.179 0.000 0.983 200 V HN 0.784 nan 8.190 nan 0.000 0.445 201 P HA 0.025 nan 4.420 nan 0.000 0.220 201 P C 0.313 177.573 177.300 -0.066 0.000 1.148 201 P CA 1.127 64.213 63.100 -0.024 0.000 0.803 201 P CB 0.025 31.735 31.700 0.017 0.000 0.782 202 A N 0.195 122.962 122.820 -0.088 0.000 2.425 202 A HA 0.436 4.756 4.320 0.000 0.000 0.249 202 A C 1.080 178.579 177.584 -0.141 0.000 1.084 202 A CA 0.198 52.181 52.037 -0.091 0.000 0.781 202 A CB -0.137 18.815 19.000 -0.079 0.000 1.019 202 A HN 0.161 nan 8.150 nan 0.000 0.490 203 A N 2.841 125.594 122.820 -0.112 0.000 2.305 203 A HA 0.214 4.534 4.320 0.000 0.000 0.236 203 A C 0.348 177.846 177.584 -0.143 0.000 1.392 203 A CA -0.136 51.823 52.037 -0.130 0.000 1.205 203 A CB -0.871 18.081 19.000 -0.079 0.000 0.881 203 A HN 0.824 nan 8.150 nan 0.000 0.558 204 D N 0.336 120.637 120.400 -0.165 0.000 2.346 204 D HA 0.150 4.790 4.640 0.000 0.000 0.249 204 D C 0.395 176.550 176.300 -0.242 0.000 1.308 204 D CA 0.123 54.024 54.000 -0.165 0.000 0.987 204 D CB 0.345 41.060 40.800 -0.142 0.000 1.114 204 D HN 0.197 nan 8.370 nan 0.000 0.529 205 R N -0.221 120.118 120.500 -0.267 0.000 2.458 205 R HA 0.212 4.552 4.340 0.000 0.000 0.303 205 R C -0.641 175.249 176.300 -0.684 0.000 1.013 205 R CA 0.004 55.787 56.100 -0.529 0.000 1.026 205 R CB 0.153 30.191 30.300 -0.435 0.000 0.948 205 R HN 0.032 nan 8.270 nan 0.000 0.417 206 V N 6.219 125.661 119.914 -0.787 0.000 2.259 206 V HA 0.344 4.463 4.120 0.000 0.000 0.267 206 V C -0.506 175.206 176.094 -0.636 0.000 1.051 206 V CA -0.393 61.581 62.300 -0.543 0.000 0.830 206 V CB -0.568 31.063 31.823 -0.319 0.000 1.080 206 V HN 0.495 nan 8.190 nan 0.000 0.467 207 F N 3.094 122.929 119.950 -0.191 0.000 2.611 207 F HA 0.827 5.354 4.527 0.000 0.000 0.374 207 F C 0.234 175.686 175.800 -0.580 0.000 1.110 207 F CA -1.197 56.477 58.000 -0.544 0.000 1.090 207 F CB 0.873 39.614 39.000 -0.431 0.000 1.388 207 F HN 0.406 nan 8.300 nan 0.000 0.501 208 Y N -1.604 118.505 120.300 -0.319 0.000 3.123 208 Y HA 0.558 5.108 4.550 0.000 0.000 0.305 208 Y C 0.257 175.725 175.900 -0.721 0.000 1.560 208 Y CA -2.714 55.144 58.100 -0.404 0.000 1.048 208 Y CB -0.824 37.491 38.460 -0.241 0.000 1.380 208 Y HN 0.767 nan 8.280 nan 0.000 0.618 209 C N 1.824 120.954 119.300 -0.284 0.000 2.568 209 C HA 0.024 4.484 4.460 0.000 0.000 0.401 209 C C 0.294 175.164 174.990 -0.200 0.000 1.338 209 C CA -1.054 57.755 59.018 -0.349 0.000 1.721 209 C CB -0.965 26.305 27.740 -0.783 0.000 2.624 209 C HN 0.742 nan 8.230 nan 0.000 0.614 210 D N 3.762 124.202 120.400 0.068 0.000 2.472 210 D HA 0.190 4.830 4.640 0.000 0.000 0.248 210 D C -2.175 174.209 176.300 0.140 0.000 1.174 210 D CA -0.464 53.683 54.000 0.246 0.000 0.883 210 D CB -0.055 40.876 40.800 0.218 0.000 1.149 210 D HN 0.594 nan 8.370 nan 0.000 0.488 211 P HA 0.201 nan 4.420 nan 0.000 0.279 211 P C -0.429 176.948 177.300 0.128 0.000 1.252 211 P CA -0.389 62.783 63.100 0.119 0.000 0.811 211 P CB 1.129 32.891 31.700 0.103 0.000 1.035 212 D N 0.156 120.645 120.400 0.149 0.000 2.018 212 D HA -0.012 4.628 4.640 0.000 0.000 0.296 212 D C 1.410 177.790 176.300 0.132 0.000 1.100 212 D CA 0.507 54.603 54.000 0.160 0.000 0.986 212 D CB -0.704 40.211 40.800 0.191 0.000 1.127 212 D HN 0.368 nan 8.370 nan 0.000 0.421 213 S N -1.818 113.979 115.700 0.162 0.000 2.631 213 S HA 0.147 4.617 4.470 0.000 0.000 0.217 213 S C -0.356 174.273 174.600 0.047 0.000 0.958 213 S CA -0.128 58.135 58.200 0.105 0.000 0.920 213 S CB -0.436 62.844 63.200 0.134 0.000 0.776 213 S HN 0.318 nan 8.310 nan 0.000 0.517 214 Y N 0.374 120.706 120.300 0.055 0.000 2.562 214 Y HA 0.467 5.017 4.550 0.000 0.000 0.345 214 Y C -0.424 175.507 175.900 0.053 0.000 1.045 214 Y CA -0.940 57.191 58.100 0.051 0.000 1.028 214 Y CB 2.095 40.586 38.460 0.052 0.000 1.297 214 Y HN -0.037 nan 8.280 nan 0.000 0.463 215 S N 2.322 118.146 115.700 0.206 0.000 2.399 215 S HA 0.603 5.073 4.470 0.000 0.000 0.301 215 S C -0.140 174.554 174.600 0.157 0.000 1.093 215 S CA -0.676 57.611 58.200 0.145 0.000 1.077 215 S CB 0.166 63.428 63.200 0.104 0.000 0.980 215 S HN 0.656 nan 8.310 nan 0.000 0.494 216 A N 4.004 126.892 122.820 0.114 0.000 2.388 216 A HA 0.512 4.832 4.320 0.000 0.000 0.257 216 A C 0.221 177.815 177.584 0.016 0.000 1.095 216 A CA -0.561 51.522 52.037 0.077 0.000 0.791 216 A CB -0.072 18.985 19.000 0.095 0.000 1.029 216 A HN 0.827 nan 8.150 nan 0.000 0.489 217 I N 1.836 122.408 120.570 0.004 0.000 2.556 217 I HA 0.037 4.207 4.170 0.000 0.000 0.284 217 I C 0.429 176.512 176.117 -0.057 0.000 1.114 217 I CA -0.007 61.263 61.300 -0.050 0.000 1.418 217 I CB 0.613 38.594 38.000 -0.031 0.000 1.394 217 I HN 0.600 nan 8.210 nan 0.000 0.552 218 L N 7.330 128.457 121.223 -0.160 0.000 2.565 218 L HA 0.355 4.695 4.340 0.000 0.000 0.275 218 L C 0.156 177.040 176.870 0.023 0.000 1.137 218 L CA 0.288 55.104 54.840 -0.040 0.000 0.915 218 L CB -0.193 41.726 42.059 -0.233 0.000 1.232 218 L HN 0.825 nan 8.230 nan 0.000 0.473 219 A N 4.565 127.440 122.820 0.092 0.000 2.486 219 A HA 0.804 5.124 4.320 0.000 0.000 0.300 219 A C -0.524 177.010 177.584 -0.084 0.000 1.048 219 A CA -0.330 51.698 52.037 -0.016 0.000 0.696 219 A CB 1.368 20.341 19.000 -0.044 0.000 1.278 219 A HN 0.832 nan 8.150 nan 0.000 0.405 220 A N 1.613 124.380 122.820 -0.089 0.000 2.450 220 A HA 0.548 4.868 4.320 0.000 0.000 0.255 220 A C -0.151 177.363 177.584 -0.117 0.000 1.096 220 A CA -0.124 51.840 52.037 -0.121 0.000 0.778 220 A CB -0.384 18.566 19.000 -0.083 0.000 1.031 220 A HN 0.835 nan 8.150 nan 0.000 0.494 221 L N 3.155 124.296 121.223 -0.137 0.000 2.426 221 L HA 0.076 4.416 4.340 0.000 0.000 0.271 221 L C 1.811 178.649 176.870 -0.054 0.000 1.169 221 L CA 0.166 54.953 54.840 -0.088 0.000 0.836 221 L CB 0.325 42.350 42.059 -0.057 0.000 1.112 221 L HN 0.867 nan 8.230 nan 0.000 0.465 222 M N 2.784 122.364 119.600 -0.035 0.000 2.099 222 M HA 0.041 4.521 4.480 0.000 0.000 0.262 222 M C -1.298 174.992 176.300 -0.017 0.000 1.067 222 M CA 0.956 56.242 55.300 -0.025 0.000 1.124 222 M CB -1.088 31.501 32.600 -0.018 0.000 1.353 222 M HN 0.408 nan 8.290 nan 0.000 0.410 223 P HA 0.215 nan 4.420 nan 0.000 0.287 223 P C -1.289 176.007 177.300 -0.007 0.000 1.281 223 P CA -0.104 62.994 63.100 -0.004 0.000 0.781 223 P CB 0.209 31.912 31.700 0.006 0.000 0.903 224 N N 2.295 120.989 118.700 -0.010 0.000 3.083 224 N HA 0.485 5.225 4.740 0.000 0.000 0.260 224 N C -0.665 174.843 175.510 -0.003 0.000 1.163 224 N CA -0.046 52.995 53.050 -0.015 0.000 1.060 224 N CB 0.524 38.999 38.487 -0.020 0.000 1.345 224 N HN 0.434 nan 8.380 nan 0.000 0.515 225 A N 0.120 122.942 122.820 0.004 0.000 2.577 225 A HA 0.764 5.084 4.320 0.000 0.000 0.297 225 A C -1.376 176.220 177.584 0.020 0.000 1.060 225 A CA -0.757 51.289 52.037 0.015 0.000 0.697 225 A CB 1.146 20.158 19.000 0.021 0.000 1.281 225 A HN 0.310 nan 8.150 nan 0.000 0.402 226 A N 1.948 124.784 122.820 0.026 0.000 2.291 226 A HA 0.764 5.084 4.320 0.000 0.000 0.311 226 A C -0.149 177.458 177.584 0.038 0.000 1.224 226 A CA -0.382 51.670 52.037 0.026 0.000 0.821 226 A CB 0.579 19.595 19.000 0.026 0.000 1.172 226 A HN 0.936 nan 8.150 nan 0.000 0.494 227 N N 0.430 119.159 118.700 0.050 0.000 2.829 227 N HA 0.188 4.928 4.740 0.000 0.000 0.198 227 N C 0.356 175.919 175.510 0.089 0.000 1.697 227 N CA -0.240 52.869 53.050 0.098 0.000 1.137 227 N CB -0.244 38.350 38.487 0.178 0.000 2.368 227 N HN 0.359 nan 8.380 nan 0.000 0.325 228 Y N 1.380 121.663 120.300 -0.028 0.000 2.639 228 Y HA 0.205 4.755 4.550 0.000 0.000 0.297 228 Y C 1.934 177.808 175.900 -0.044 0.000 1.151 228 Y CA 0.999 59.078 58.100 -0.035 0.000 1.335 228 Y CB -0.589 37.853 38.460 -0.031 0.000 0.994 228 Y HN 0.456 nan 8.280 nan 0.000 0.548 229 A N -0.236 122.630 122.820 0.078 0.000 2.070 229 A HA -0.044 4.276 4.320 0.000 0.000 0.220 229 A C 2.361 179.924 177.584 -0.036 0.000 1.159 229 A CA 1.328 53.368 52.037 0.005 0.000 0.656 229 A CB -0.796 18.184 19.000 -0.032 0.000 0.800 229 A HN 0.348 nan 8.150 nan 0.000 0.453 230 A N -0.795 121.999 122.820 -0.044 0.000 2.167 230 A HA 0.178 4.498 4.320 0.000 0.000 0.214 230 A C 1.932 179.460 177.584 -0.093 0.000 1.151 230 A CA 1.005 53.004 52.037 -0.064 0.000 0.735 230 A CB -0.284 18.684 19.000 -0.054 0.000 0.802 230 A HN 0.488 nan 8.150 nan 0.000 0.467 231 L N -0.939 120.230 121.223 -0.091 0.000 2.127 231 L HA 0.087 4.427 4.340 0.000 0.000 0.203 231 L C 2.057 178.879 176.870 -0.081 0.000 1.080 231 L CA 1.571 56.354 54.840 -0.095 0.000 0.768 231 L CB -0.427 41.579 42.059 -0.088 0.000 0.924 231 L HN 0.383 nan 8.230 nan 0.000 0.444 232 I N 0.232 120.767 120.570 -0.058 0.000 2.928 232 I HA -0.180 3.990 4.170 0.000 0.000 0.266 232 I C 1.890 177.944 176.117 -0.104 0.000 1.234 232 I CA 0.789 62.054 61.300 -0.059 0.000 1.483 232 I CB -0.153 37.831 38.000 -0.026 0.000 1.097 232 I HN 0.211 nan 8.210 nan 0.000 0.455 233 D N 1.438 121.752 120.400 -0.142 0.000 2.085 233 D HA -0.051 4.589 4.640 0.000 0.000 0.199 233 D C -0.703 175.348 176.300 -0.415 0.000 0.981 233 D CA 1.521 55.396 54.000 -0.210 0.000 0.834 233 D CB -1.764 38.934 40.800 -0.170 0.000 0.992 233 D HN 0.278 nan 8.370 nan 0.000 0.457 234 P HA -0.009 nan 4.420 nan 0.000 0.245 234 P C 1.089 178.190 177.300 -0.332 0.000 1.212 234 P CA 0.737 63.372 63.100 -0.775 0.000 0.774 234 P CB 0.159 31.449 31.700 -0.683 0.000 0.999 235 E N 1.182 121.255 120.200 -0.213 0.000 2.112 235 E HA -0.179 4.171 4.350 0.000 0.000 0.190 235 E C 1.943 178.489 176.600 -0.090 0.000 0.979 235 E CA 0.886 57.218 56.400 -0.113 0.000 0.814 235 E CB 0.003 29.655 29.700 -0.079 0.000 0.762 235 E HN -0.084 nan 8.360 nan 0.000 0.460 236 K N 0.429 120.765 120.400 -0.107 0.000 2.147 236 K HA -0.049 4.271 4.320 0.000 0.000 0.205 236 K C 1.182 177.752 176.600 -0.051 0.000 1.049 236 K CA 1.266 57.514 56.287 -0.065 0.000 0.936 236 K CB -0.333 32.133 32.500 -0.057 0.000 0.722 236 K HN 0.124 nan 8.250 nan 0.000 0.446 237 G N -0.268 108.460 108.800 -0.120 0.000 3.455 237 G HA2 0.081 4.041 3.960 0.000 0.000 0.250 237 G HA3 0.081 4.041 3.960 0.000 0.000 0.250 237 G C 0.240 175.154 174.900 0.023 0.000 1.071 237 G CA 0.089 45.177 45.100 -0.021 0.000 1.812 237 G HN 0.272 nan 8.290 nan 0.000 0.643 238 S N -0.190 115.519 115.700 0.014 0.000 2.744 238 S HA 0.125 4.595 4.470 0.000 0.000 0.265 238 S C 1.695 176.311 174.600 0.026 0.000 1.065 238 S CA 0.120 58.333 58.200 0.022 0.000 1.191 238 S CB -0.002 63.198 63.200 -0.000 0.000 1.150 238 S HN 0.443 nan 8.310 nan 0.000 0.646 239 I N 0.468 121.055 120.570 0.028 0.000 3.062 239 I HA 0.300 4.470 4.170 0.000 0.000 0.217 239 I C 2.284 178.421 176.117 0.034 0.000 1.045 239 I CA 0.305 61.622 61.300 0.027 0.000 1.415 239 I CB -0.771 37.244 38.000 0.025 0.000 1.269 239 I HN 0.010 nan 8.210 nan 0.000 0.414 240 R N 1.236 121.759 120.500 0.039 0.000 2.148 240 R HA 0.041 4.381 4.340 0.000 0.000 0.223 240 R C 0.539 176.870 176.300 0.052 0.000 1.088 240 R CA 0.468 56.592 56.100 0.040 0.000 0.985 240 R CB -0.271 30.053 30.300 0.040 0.000 0.880 240 R HN 0.594 nan 8.270 nan 0.000 0.451 241 N N 0.581 119.324 118.700 0.071 0.000 2.503 241 N HA 0.087 4.827 4.740 0.000 0.000 0.267 241 N C -0.776 174.802 175.510 0.113 0.000 1.214 241 N CA -0.131 52.983 53.050 0.106 0.000 0.959 241 N CB 1.780 40.365 38.487 0.163 0.000 1.142 241 N HN -0.144 nan 8.380 nan 0.000 0.455 242 V N 2.253 122.243 119.914 0.128 0.000 2.547 242 V HA 0.262 4.382 4.120 0.000 0.000 0.299 242 V C 1.003 177.230 176.094 0.222 0.000 1.040 242 V CA -0.724 61.647 62.300 0.118 0.000 0.913 242 V CB 1.537 33.393 31.823 0.054 0.000 0.992 242 V HN 0.674 nan 8.190 nan 0.000 0.449 243 M N 2.281 122.009 119.600 0.213 0.000 1.981 243 M HA 0.586 5.066 4.480 0.000 0.000 0.168 243 M C 1.132 177.576 176.300 0.240 0.000 1.029 243 M CA 0.786 56.287 55.300 0.335 0.000 1.327 243 M CB -0.424 32.288 32.600 0.188 0.000 0.947 243 M HN 0.973 nan 8.290 nan 0.000 0.663 244 G N 0.339 109.263 108.800 0.205 0.000 2.212 244 G HA2 -0.199 3.761 3.960 0.000 0.000 0.255 244 G HA3 -0.199 3.761 3.960 0.000 0.000 0.255 244 G C -0.416 174.535 174.900 0.084 0.000 1.062 244 G CA -0.127 45.034 45.100 0.102 0.000 0.815 244 G HN 0.514 nan 8.290 nan 0.000 0.497 245 F N -0.066 119.889 119.950 0.008 0.000 2.239 245 F HA 0.628 5.155 4.527 0.000 0.000 0.288 245 F C 1.057 176.866 175.800 0.014 0.000 1.225 245 F CA 0.344 58.350 58.000 0.011 0.000 1.162 245 F CB 0.714 39.724 39.000 0.016 0.000 1.484 245 F HN 0.122 nan 8.300 nan 0.000 0.512 246 E N 0.029 120.381 120.200 0.254 0.000 2.466 246 E HA 0.313 4.663 4.350 0.000 0.000 0.308 246 E C -1.793 174.910 176.600 0.172 0.000 0.933 246 E CA -0.187 56.304 56.400 0.152 0.000 0.800 246 E CB 0.940 30.681 29.700 0.068 0.000 1.434 246 E HN 0.212 nan 8.360 nan 0.000 0.389 247 V N 4.207 124.211 119.914 0.150 0.000 2.439 247 V HA 0.169 4.289 4.120 0.000 0.000 0.271 247 V C 0.248 176.409 176.094 0.111 0.000 1.040 247 V CA -0.423 61.952 62.300 0.124 0.000 1.002 247 V CB 1.194 33.064 31.823 0.078 0.000 1.000 247 V HN 0.548 nan 8.190 nan 0.000 0.477 248 V N 6.477 126.468 119.914 0.129 0.000 2.406 248 V HA 0.485 4.605 4.120 0.000 0.000 0.272 248 V C -0.008 176.163 176.094 0.129 0.000 1.043 248 V CA 0.143 62.520 62.300 0.129 0.000 0.915 248 V CB 1.227 33.141 31.823 0.152 0.000 0.988 248 V HN 1.032 nan 8.190 nan 0.000 0.466 249 E N 4.199 124.465 120.200 0.110 0.000 2.317 249 E HA 0.550 4.900 4.350 0.000 0.000 0.270 249 E C -1.440 175.224 176.600 0.107 0.000 0.885 249 E CA -0.828 55.633 56.400 0.102 0.000 0.760 249 E CB 2.506 32.253 29.700 0.079 0.000 1.227 249 E HN 0.573 nan 8.360 nan 0.000 0.434 250 V N 4.805 124.791 119.914 0.120 0.000 2.530 250 V HA 0.105 4.226 4.120 0.000 0.000 0.282 250 V C -1.638 174.535 176.094 0.132 0.000 1.048 250 V CA -1.205 61.187 62.300 0.153 0.000 0.997 250 V CB 0.879 32.820 31.823 0.196 0.000 0.987 250 V HN 0.749 nan 8.190 nan 0.000 0.477 251 P HA -0.231 nan 4.420 nan 0.000 0.219 251 P C 1.112 178.363 177.300 -0.083 0.000 1.153 251 P CA 1.824 64.898 63.100 -0.043 0.000 0.865 251 P CB 0.070 31.680 31.700 -0.150 0.000 0.788 252 H N -1.527 117.563 119.070 0.034 0.000 2.326 252 H HA -0.008 4.548 4.556 0.000 0.000 0.301 252 H C 1.986 177.330 175.328 0.026 0.000 1.081 252 H CA 1.029 57.094 56.048 0.028 0.000 1.334 252 H CB -1.163 28.614 29.762 0.024 0.000 1.385 252 H HN 0.082 nan 8.280 nan 0.000 0.504 253 L N -0.094 121.227 121.223 0.164 0.000 2.217 253 L HA -0.095 4.245 4.340 0.000 0.000 0.211 253 L C 1.983 178.894 176.870 0.069 0.000 1.107 253 L CA 1.311 56.208 54.840 0.095 0.000 0.783 253 L CB -0.380 41.726 42.059 0.079 0.000 0.919 253 L HN 0.325 nan 8.230 nan 0.000 0.442 254 T N -0.442 114.150 114.554 0.064 0.000 2.985 254 T HA 0.001 4.351 4.350 0.000 0.000 0.266 254 T C 2.007 176.730 174.700 0.040 0.000 1.076 254 T CA 0.985 63.114 62.100 0.048 0.000 1.135 254 T CB -0.048 68.847 68.868 0.045 0.000 0.890 254 T HN 0.400 nan 8.240 nan 0.000 0.480 255 A N 1.388 124.227 122.820 0.032 0.000 1.970 255 A HA 0.363 4.683 4.320 0.000 0.000 0.216 255 A C 2.550 180.156 177.584 0.036 0.000 1.170 255 A CA 1.208 53.261 52.037 0.026 0.000 0.645 255 A CB -1.040 17.965 19.000 0.007 0.000 0.816 255 A HN 0.485 nan 8.150 nan 0.000 0.447 256 G N -0.430 108.398 108.800 0.048 0.000 2.403 256 G HA2 0.110 4.070 3.960 0.000 0.000 0.216 256 G HA3 0.110 4.070 3.960 0.000 0.000 0.216 256 G C 1.439 176.363 174.900 0.040 0.000 1.154 256 G CA 1.083 46.210 45.100 0.045 0.000 0.784 256 G HN 0.624 nan 8.290 nan 0.000 0.538 257 G N 0.863 109.688 108.800 0.040 0.000 2.448 257 G HA2 0.137 4.097 3.960 0.000 0.000 0.218 257 G HA3 0.137 4.097 3.960 0.000 0.000 0.218 257 G C 1.917 176.836 174.900 0.031 0.000 1.135 257 G CA 1.322 46.443 45.100 0.035 0.000 0.784 257 G HN 0.578 nan 8.290 nan 0.000 0.543 258 A N 0.802 123.642 122.820 0.033 0.000 1.929 258 A HA 0.247 4.567 4.320 0.000 0.000 0.216 258 A C 2.627 180.225 177.584 0.024 0.000 1.176 258 A CA 1.813 53.868 52.037 0.029 0.000 0.628 258 A CB -0.744 18.276 19.000 0.033 0.000 0.816 258 A HN 0.429 nan 8.150 nan 0.000 0.444 259 G N -1.258 107.558 108.800 0.026 0.000 2.422 259 G HA2 0.064 4.024 3.960 0.000 0.000 0.218 259 G HA3 0.064 4.024 3.960 0.000 0.000 0.218 259 G C 1.061 175.975 174.900 0.024 0.000 1.140 259 G CA 1.284 46.398 45.100 0.024 0.000 0.775 259 G HN 0.499 nan 8.290 nan 0.000 0.545 260 T N 0.337 114.909 114.554 0.030 0.000 2.754 260 T HA 0.503 4.853 4.350 0.000 0.000 0.286 260 T C 0.635 175.357 174.700 0.037 0.000 0.997 260 T CA -0.002 62.119 62.100 0.035 0.000 0.982 260 T CB 0.624 69.521 68.868 0.047 0.000 1.027 260 T HN 0.352 nan 8.240 nan 0.000 0.529 261 A N 3.446 126.293 122.820 0.045 0.000 2.515 261 A HA 0.478 4.798 4.320 0.000 0.000 0.263 261 A C 0.651 178.268 177.584 0.054 0.000 1.096 261 A CA 0.017 52.081 52.037 0.045 0.000 0.769 261 A CB -0.119 18.909 19.000 0.045 0.000 1.040 261 A HN 0.739 nan 8.150 nan 0.000 0.505 262 R N 1.009 121.528 120.500 0.031 0.000 3.404 262 R HA 0.325 4.665 4.340 0.000 0.000 0.243 262 R C 1.117 177.422 176.300 0.008 0.000 1.474 262 R CA -0.652 55.458 56.100 0.017 0.000 1.018 262 R CB -0.333 29.966 30.300 -0.000 0.000 1.568 262 R HN 0.773 nan 8.270 nan 0.000 0.498 263 E N 0.884 121.080 120.200 -0.006 0.000 2.015 263 E HA -0.052 4.298 4.350 0.000 0.000 0.191 263 E C 0.610 177.202 176.600 -0.013 0.000 0.991 263 E CA 1.437 57.831 56.400 -0.010 0.000 0.802 263 E CB -0.388 29.302 29.700 -0.018 0.000 0.759 263 E HN 0.549 nan 8.360 nan 0.000 0.447 264 G N -0.988 107.800 108.800 -0.021 0.000 2.557 264 G HA2 0.146 4.106 3.960 0.000 0.000 0.302 264 G HA3 0.146 4.106 3.960 0.000 0.000 0.302 264 G C 0.586 175.480 174.900 -0.011 0.000 1.311 264 G CA 0.283 45.371 45.100 -0.021 0.000 1.030 264 G HN 0.193 nan 8.290 nan 0.000 0.509 265 T N -1.275 113.273 114.554 -0.009 0.000 2.995 265 T HA 0.056 4.406 4.350 0.000 0.000 0.269 265 T C 1.404 176.104 174.700 0.000 0.000 1.091 265 T CA 1.798 63.897 62.100 -0.002 0.000 1.128 265 T CB -0.558 68.309 68.868 -0.002 0.000 0.891 265 T HN 0.796 nan 8.240 nan 0.000 0.492 266 T N -2.036 112.514 114.554 -0.006 0.000 2.870 266 T HA 0.676 5.026 4.350 0.000 0.000 0.277 266 T C 0.541 175.239 174.700 -0.003 0.000 1.000 266 T CA -0.089 62.010 62.100 -0.001 0.000 0.982 266 T CB 1.174 70.039 68.868 -0.005 0.000 1.249 266 T HN 0.683 nan 8.240 nan 0.000 0.589 267 G N 0.215 109.022 108.800 0.013 0.000 2.733 267 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 267 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 267 G C -0.462 174.462 174.900 0.040 0.000 1.373 267 G CA -0.489 44.629 45.100 0.030 0.000 0.838 267 G HN 0.817 nan 8.290 nan 0.000 0.588 268 Q N 0.391 120.236 119.800 0.073 0.000 2.442 268 Q HA 0.301 4.641 4.340 0.000 0.000 0.175 268 Q C 2.323 178.323 176.000 -0.000 0.000 1.096 268 Q CA 0.236 56.068 55.803 0.047 0.000 1.009 268 Q CB -0.066 28.719 28.738 0.079 0.000 2.678 268 Q HN 0.677 nan 8.270 nan 0.000 0.509 269 K N 0.016 120.381 120.400 -0.058 0.000 2.097 269 K HA -0.076 4.244 4.320 0.000 0.000 0.206 269 K C 0.401 176.870 176.600 -0.217 0.000 1.049 269 K CA 0.980 57.160 56.287 -0.178 0.000 0.933 269 K CB -0.038 32.306 32.500 -0.260 0.000 0.717 269 K HN 0.328 nan 8.250 nan 0.000 0.442 270 H N 0.472 119.573 119.070 0.051 0.000 2.552 270 H HA 0.094 4.650 4.556 0.000 0.000 0.311 270 H C -0.447 174.966 175.328 0.141 0.000 1.071 270 H CA -0.740 55.380 56.048 0.120 0.000 1.307 270 H CB 0.983 30.862 29.762 0.195 0.000 1.416 270 H HN -0.148 nan 8.280 nan 0.000 0.464 271 V N 2.853 122.850 119.914 0.138 0.000 2.399 271 V HA 0.144 4.264 4.120 0.000 0.000 0.245 271 V C -0.254 175.712 176.094 -0.213 0.000 1.089 271 V CA 0.279 62.559 62.300 -0.032 0.000 1.196 271 V CB -1.917 29.838 31.823 -0.114 0.000 1.221 271 V HN 0.348 nan 8.190 nan 0.000 0.482 272 F N 3.369 123.347 119.950 0.046 0.000 2.619 272 F HA 0.648 5.175 4.527 0.000 0.000 0.308 272 F C -2.454 173.360 175.800 0.023 0.000 1.097 272 F CA -2.340 55.680 58.000 0.032 0.000 0.953 272 F CB 2.455 41.475 39.000 0.033 0.000 1.287 272 F HN 0.240 nan 8.300 nan 0.000 0.446 273 P HA 0.236 nan 4.420 nan 0.000 0.266 273 P C -0.833 176.541 177.300 0.123 0.000 1.195 273 P CA -0.102 63.080 63.100 0.137 0.000 0.768 273 P CB 0.517 32.286 31.700 0.115 0.000 0.838 274 A N 2.856 125.720 122.820 0.073 0.000 2.346 274 A HA 0.218 4.538 4.320 0.000 0.000 0.252 274 A C 0.805 178.406 177.584 0.029 0.000 1.089 274 A CA -0.028 52.039 52.037 0.050 0.000 0.797 274 A CB -0.673 18.344 19.000 0.029 0.000 1.047 274 A HN 0.678 nan 8.150 nan 0.000 0.494 275 N N -1.236 117.475 118.700 0.018 0.000 2.778 275 N HA -0.171 4.569 4.740 0.000 0.000 0.249 275 N C 0.393 175.903 175.510 -0.001 0.000 1.069 275 N CA 2.016 55.069 53.050 0.006 0.000 0.831 275 N CB -1.109 37.377 38.487 -0.003 0.000 1.142 275 N HN 0.785 nan 8.380 nan 0.000 0.573 276 K N -0.639 119.759 120.400 -0.004 0.000 3.861 276 K HA 0.485 4.805 4.320 0.000 0.000 0.225 276 K C 1.138 177.685 176.600 -0.088 0.000 1.097 276 K CA 0.105 56.371 56.287 -0.035 0.000 1.792 276 K CB -0.167 32.323 32.500 -0.016 0.000 2.642 276 K HN 0.063 nan 8.250 nan 0.000 0.702 277 G N 2.388 111.074 108.800 -0.191 0.000 3.209 277 G HA2 0.124 4.084 3.960 0.000 0.000 0.274 277 G HA3 0.124 4.084 3.960 0.000 0.000 0.274 277 G C -0.840 173.920 174.900 -0.233 0.000 0.850 277 G CA -0.098 44.851 45.100 -0.251 0.000 1.907 277 G HN 0.269 nan 8.290 nan 0.000 0.591 278 E N 0.440 120.583 120.200 -0.096 0.000 2.392 278 E HA 0.484 4.834 4.350 0.000 0.000 0.264 278 E C 0.639 177.247 176.600 0.012 0.000 1.024 278 E CA 0.286 56.676 56.400 -0.016 0.000 0.903 278 E CB 1.279 30.991 29.700 0.020 0.000 0.963 278 E HN 0.378 nan 8.360 nan 0.000 0.432 279 G N 2.290 111.159 108.800 0.114 0.000 2.739 279 G HA2 0.269 4.229 3.960 0.000 0.000 0.292 279 G HA3 0.269 4.229 3.960 0.000 0.000 0.292 279 G C -0.859 174.242 174.900 0.336 0.000 1.444 279 G CA -0.900 44.360 45.100 0.266 0.000 1.144 279 G HN 0.518 nan 8.290 nan 0.000 0.550 280 N N 0.030 118.840 118.700 0.183 0.000 2.514 280 N HA 0.421 5.161 4.740 0.000 0.000 0.299 280 N C 0.563 175.996 175.510 -0.128 0.000 1.292 280 N CA -0.391 52.666 53.050 0.011 0.000 0.963 280 N CB 0.713 39.203 38.487 0.006 0.000 1.124 280 N HN 0.596 nan 8.380 nan 0.000 0.580 281 V N -1.859 117.941 119.914 -0.189 0.000 2.673 281 V HA -0.002 4.118 4.120 0.000 0.000 0.303 281 V C 1.425 177.474 176.094 -0.075 0.000 1.046 281 V CA -0.140 62.031 62.300 -0.215 0.000 1.126 281 V CB -0.678 31.025 31.823 -0.199 0.000 0.934 281 V HN 1.044 nan 8.190 nan 0.000 0.487 282 K N 0.784 121.165 120.400 -0.031 0.000 3.507 282 K HA -0.258 4.062 4.320 0.000 0.000 0.306 282 K C -0.008 176.664 176.600 0.120 0.000 1.228 282 K CA 1.683 58.005 56.287 0.058 0.000 1.016 282 K CB -1.761 30.749 32.500 0.016 0.000 1.305 282 K HN 0.879 nan 8.250 nan 0.000 0.417 283 V N -0.345 119.659 119.914 0.150 0.000 3.216 283 V HA 0.654 4.774 4.120 0.000 0.000 0.302 283 V C -1.039 175.152 176.094 0.162 0.000 1.286 283 V CA -0.458 61.929 62.300 0.146 0.000 1.048 283 V CB 2.114 34.019 31.823 0.137 0.000 1.081 283 V HN 0.430 nan 8.190 nan 0.000 0.442 284 A N 3.025 125.907 122.820 0.105 0.000 2.462 284 A HA 0.520 4.840 4.320 0.000 0.000 0.243 284 A C -0.103 177.533 177.584 0.085 0.000 1.076 284 A CA 0.135 52.216 52.037 0.074 0.000 0.773 284 A CB 0.206 19.217 19.000 0.018 0.000 1.010 284 A HN 0.758 nan 8.150 nan 0.000 0.493 285 K N 0.702 121.150 120.400 0.080 0.000 2.118 285 K HA 0.372 4.692 4.320 0.000 0.000 0.254 285 K C -1.398 175.236 176.600 0.056 0.000 0.961 285 K CA -0.476 55.856 56.287 0.075 0.000 0.876 285 K CB 0.990 33.537 32.500 0.079 0.000 1.077 285 K HN 0.750 nan 8.250 nan 0.000 0.440 286 D N 1.420 121.858 120.400 0.065 0.000 2.344 286 D HA 0.249 4.889 4.640 0.000 0.000 0.239 286 D C -1.316 175.024 176.300 0.066 0.000 1.064 286 D CA -0.530 53.505 54.000 0.059 0.000 0.829 286 D CB 0.773 41.613 40.800 0.066 0.000 1.129 286 D HN 0.284 nan 8.370 nan 0.000 0.506 287 N N 2.799 121.531 118.700 0.054 0.000 2.546 287 N HA 0.312 5.052 4.740 0.000 0.000 0.238 287 N C -1.227 174.319 175.510 0.060 0.000 0.984 287 N CA -0.408 52.676 53.050 0.056 0.000 0.935 287 N CB 1.403 39.913 38.487 0.039 0.000 1.122 287 N HN 0.206 nan 8.380 nan 0.000 0.510 288 V N 0.550 120.512 119.914 0.081 0.000 2.577 288 V HA 0.509 4.629 4.120 0.000 0.000 0.303 288 V C 0.346 176.506 176.094 0.111 0.000 1.042 288 V CA -1.047 61.306 62.300 0.088 0.000 0.872 288 V CB 1.997 33.877 31.823 0.095 0.000 0.998 288 V HN 0.361 nan 8.190 nan 0.000 0.423 289 I N 4.368 125.003 120.570 0.108 0.000 2.754 289 I HA 0.435 4.605 4.170 0.000 0.000 0.285 289 I C 1.347 177.550 176.117 0.144 0.000 1.166 289 I CA 2.116 63.505 61.300 0.149 0.000 1.417 289 I CB 1.053 39.139 38.000 0.144 0.000 1.382 289 I HN 1.293 nan 8.210 nan 0.000 0.588 290 G N 5.697 114.587 108.800 0.151 0.000 2.198 290 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 290 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 290 G C -0.319 174.662 174.900 0.134 0.000 1.025 290 G CA 0.475 45.644 45.100 0.115 0.000 0.769 290 G HN 0.495 nan 8.290 nan 0.000 0.507 291 L N -1.798 119.518 121.223 0.155 0.000 2.558 291 L HA 0.887 5.227 4.340 0.000 0.000 0.260 291 L C 0.711 177.732 176.870 0.253 0.000 1.130 291 L CA -1.234 53.729 54.840 0.205 0.000 1.049 291 L CB 0.302 42.481 42.059 0.200 0.000 1.758 291 L HN 0.044 nan 8.230 nan 0.000 0.555 292 F N 0.985 120.992 119.950 0.094 0.000 2.429 292 F HA 0.324 4.851 4.527 0.000 0.000 0.348 292 F C 0.268 176.129 175.800 0.102 0.000 1.109 292 F CA -0.195 57.861 58.000 0.093 0.000 1.232 292 F CB 0.640 39.707 39.000 0.110 0.000 1.157 292 F HN 0.156 nan 8.300 nan 0.000 0.564 293 M N 6.009 125.429 119.600 -0.300 0.000 2.999 293 M HA 0.235 4.715 4.480 0.000 0.000 0.206 293 M C -1.255 174.949 176.300 -0.160 0.000 1.111 293 M CA -0.145 55.057 55.300 -0.162 0.000 0.946 293 M CB 0.285 32.797 32.600 -0.145 0.000 1.330 293 M HN 0.601 nan 8.290 nan 0.000 0.533 294 H N -0.765 118.214 119.070 -0.151 0.000 2.960 294 H HA 0.574 5.130 4.556 0.000 0.000 0.323 294 H C -0.895 174.485 175.328 0.086 0.000 1.326 294 H CA -0.779 55.236 56.048 -0.055 0.000 1.124 294 H CB 1.436 31.158 29.762 -0.066 0.000 1.853 294 H HN 0.264 nan 8.280 nan 0.000 0.536 295 R N 0.760 120.790 120.500 -0.783 0.000 2.537 295 R HA 0.181 4.521 4.340 0.000 0.000 0.281 295 R C -0.172 176.052 176.300 -0.127 0.000 0.988 295 R CA 0.367 56.194 56.100 -0.455 0.000 1.077 295 R CB -0.001 29.959 30.300 -0.567 0.000 0.932 295 R HN 0.506 nan 8.270 nan 0.000 0.409 296 S N 1.806 117.501 115.700 -0.010 0.000 2.562 296 S HA 0.294 4.764 4.470 0.000 0.000 0.281 296 S C 0.274 174.949 174.600 0.124 0.000 1.333 296 S CA -0.279 57.980 58.200 0.099 0.000 1.052 296 S CB 0.959 64.222 63.200 0.105 0.000 0.884 296 S HN 0.704 nan 8.310 nan 0.000 0.506 297 A N 2.677 125.609 122.820 0.187 0.000 2.425 297 A HA 0.393 4.713 4.320 0.000 0.000 0.242 297 A C 0.365 178.093 177.584 0.239 0.000 1.077 297 A CA -0.403 51.750 52.037 0.194 0.000 0.781 297 A CB 0.197 19.308 19.000 0.185 0.000 1.020 297 A HN 0.659 nan 8.150 nan 0.000 0.494 298 V N 1.273 121.311 119.914 0.206 0.000 2.881 298 V HA 0.560 4.680 4.120 0.000 0.000 0.303 298 V C 0.885 177.143 176.094 0.273 0.000 1.070 298 V CA 1.271 63.714 62.300 0.238 0.000 1.074 298 V CB 0.716 32.635 31.823 0.160 0.000 1.012 298 V HN 2.379 nan 8.190 nan 0.000 0.482 299 G N 3.991 113.016 108.800 0.375 0.000 2.767 299 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 299 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 299 G C -0.283 174.513 174.900 -0.172 0.000 1.213 299 G CA -0.319 44.882 45.100 0.168 0.000 0.803 299 G HN 1.107 nan 8.290 nan 0.000 0.603 300 T N 0.769 115.025 114.554 -0.496 0.000 3.332 300 T HA 0.403 4.753 4.350 0.000 0.000 0.367 300 T C 2.234 176.673 174.700 -0.435 0.000 1.244 300 T CA 0.285 61.850 62.100 -0.892 0.000 0.977 300 T CB 0.085 68.532 68.868 -0.702 0.000 1.784 300 T HN 1.022 nan 8.240 nan 0.000 0.553 301 V N 2.328 122.028 119.914 -0.356 0.000 2.282 301 V HA -0.261 3.859 4.120 0.000 0.000 0.249 301 V C 2.684 178.657 176.094 -0.202 0.000 1.057 301 V CA 2.365 64.523 62.300 -0.237 0.000 1.032 301 V CB -1.169 30.532 31.823 -0.204 0.000 0.645 301 V HN 0.827 nan 8.190 nan 0.000 0.447 302 K N 0.294 120.583 120.400 -0.184 0.000 2.103 302 K HA -0.216 4.104 4.320 0.000 0.000 0.207 302 K C 2.105 178.620 176.600 -0.142 0.000 1.048 302 K CA 1.941 58.135 56.287 -0.155 0.000 0.930 302 K CB -0.484 31.944 32.500 -0.120 0.000 0.716 302 K HN 0.387 nan 8.250 nan 0.000 0.444 303 L N 1.171 122.321 121.223 -0.122 0.000 2.127 303 L HA 0.087 4.427 4.340 0.000 0.000 0.203 303 L C 2.151 178.979 176.870 -0.069 0.000 1.080 303 L CA 1.110 55.904 54.840 -0.077 0.000 0.768 303 L CB -0.327 41.710 42.059 -0.036 0.000 0.924 303 L HN 0.086 nan 8.230 nan 0.000 0.444 304 R N -0.257 120.195 120.500 -0.080 0.000 2.124 304 R HA 0.008 4.348 4.340 0.000 0.000 0.215 304 R C -0.241 176.005 176.300 -0.091 0.000 1.145 304 R CA 1.197 57.276 56.100 -0.035 0.000 0.898 304 R CB -0.427 29.859 30.300 -0.023 0.000 0.790 304 R HN 0.261 nan 8.270 nan 0.000 0.458 305 D N -0.046 120.247 120.400 -0.178 0.000 2.256 305 D HA 0.377 5.017 4.640 0.000 0.000 0.246 305 D C -1.208 174.885 176.300 -0.345 0.000 1.042 305 D CA -0.401 53.385 54.000 -0.356 0.000 0.841 305 D CB 2.092 42.654 40.800 -0.396 0.000 1.223 305 D HN -0.023 nan 8.370 nan 0.000 0.470 306 L N 0.985 121.967 121.223 -0.402 0.000 2.381 306 L HA 0.747 5.087 4.340 0.000 0.000 0.268 306 L C -1.288 175.384 176.870 -0.330 0.000 0.997 306 L CA -0.638 53.992 54.840 -0.350 0.000 0.818 306 L CB 1.861 43.701 42.059 -0.366 0.000 1.310 306 L HN 0.487 nan 8.230 nan 0.000 0.416 307 A N 5.837 128.490 122.820 -0.279 0.000 2.360 307 A HA 0.584 4.904 4.320 0.000 0.000 0.309 307 A C -1.049 176.469 177.584 -0.111 0.000 1.311 307 A CA -0.589 51.343 52.037 -0.175 0.000 0.805 307 A CB 0.446 19.353 19.000 -0.155 0.000 1.144 307 A HN 0.562 nan 8.150 nan 0.000 0.486 308 L N 1.379 122.548 121.223 -0.091 0.000 2.281 308 L HA 0.704 5.044 4.340 0.000 0.000 0.285 308 L C -0.133 176.706 176.870 -0.051 0.000 1.074 308 L CA -0.240 54.566 54.840 -0.057 0.000 0.817 308 L CB -0.098 41.926 42.059 -0.058 0.000 1.168 308 L HN 0.787 nan 8.230 nan 0.000 0.434 309 E N 3.107 123.276 120.200 -0.051 0.000 2.191 309 E HA 0.453 4.803 4.350 0.000 0.000 0.263 309 E C 0.154 176.557 176.600 -0.328 0.000 0.881 309 E CA -0.846 55.489 56.400 -0.109 0.000 0.757 309 E CB 2.438 32.145 29.700 0.011 0.000 1.147 309 E HN 0.693 nan 8.360 nan 0.000 0.414 310 R N 2.935 123.119 120.500 -0.527 0.000 2.066 310 R HA 0.205 4.545 4.340 0.000 0.000 0.224 310 R C 0.194 176.272 176.300 -0.370 0.000 1.122 310 R CA 1.461 57.001 56.100 -0.934 0.000 0.974 310 R CB 0.174 30.035 30.300 -0.732 0.000 0.871 310 R HN 0.650 nan 8.270 nan 0.000 0.435 311 A N -0.521 122.172 122.820 -0.212 0.000 3.865 311 A HA 0.536 4.856 4.320 0.000 0.000 0.284 311 A C -1.283 176.242 177.584 -0.098 0.000 1.105 311 A CA -0.831 51.143 52.037 -0.105 0.000 0.605 311 A CB 0.633 19.591 19.000 -0.070 0.000 1.594 311 A HN 0.359 nan 8.150 nan 0.000 0.741 312 R N -0.382 120.070 120.500 -0.081 0.000 3.121 312 R HA 0.696 5.036 4.340 0.000 0.000 0.242 312 R C -0.023 176.237 176.300 -0.068 0.000 1.402 312 R CA -0.773 55.273 56.100 -0.090 0.000 1.042 312 R CB 0.141 30.375 30.300 -0.110 0.000 1.410 312 R HN 0.631 nan 8.270 nan 0.000 0.494 313 R N 0.748 121.208 120.500 -0.065 0.000 2.483 313 R HA 0.225 4.566 4.340 0.000 0.000 0.329 313 R C -1.103 175.181 176.300 -0.026 0.000 0.961 313 R CA 0.542 56.615 56.100 -0.045 0.000 1.041 313 R CB -0.258 30.016 30.300 -0.044 0.000 0.930 313 R HN 0.647 nan 8.270 nan 0.000 0.413 314 A N 4.812 127.625 122.820 -0.012 0.000 2.292 314 A HA 0.262 4.582 4.320 0.000 0.000 0.319 314 A C -0.444 177.164 177.584 0.042 0.000 1.206 314 A CA -0.941 51.103 52.037 0.011 0.000 0.835 314 A CB 0.607 19.613 19.000 0.011 0.000 1.164 314 A HN 0.932 nan 8.150 nan 0.000 0.505 315 N N 0.370 119.101 118.700 0.052 0.000 2.499 315 N HA 0.540 5.280 4.740 0.000 0.000 0.281 315 N C -1.074 174.531 175.510 0.159 0.000 1.098 315 N CA -0.225 52.869 53.050 0.074 0.000 0.979 315 N CB 1.032 39.536 38.487 0.029 0.000 1.121 315 N HN 0.437 nan 8.380 nan 0.000 0.466 316 F N 0.906 120.846 119.950 -0.017 0.000 2.617 316 F HA 0.311 4.838 4.527 0.000 0.000 0.325 316 F C -1.039 174.753 175.800 -0.013 0.000 1.179 316 F CA -0.631 57.361 58.000 -0.013 0.000 0.965 316 F CB 1.838 40.832 39.000 -0.011 0.000 1.232 316 F HN 0.609 nan 8.300 nan 0.000 0.461 317 Q N 4.810 124.245 119.800 -0.609 0.000 2.307 317 Q HA 0.785 5.125 4.340 0.000 0.000 0.262 317 Q C -1.499 174.055 176.000 -0.745 0.000 0.961 317 Q CA -0.858 54.646 55.803 -0.498 0.000 0.882 317 Q CB 1.783 30.360 28.738 -0.267 0.000 1.264 317 Q HN 0.822 nan 8.270 nan 0.000 0.446 318 A N 4.092 126.633 122.820 -0.464 0.000 2.323 318 A HA 0.280 4.600 4.320 0.000 0.000 0.305 318 A C -0.432 177.084 177.584 -0.113 0.000 1.275 318 A CA -0.617 51.244 52.037 -0.294 0.000 0.804 318 A CB 0.702 19.647 19.000 -0.091 0.000 1.152 318 A HN 0.868 nan 8.150 nan 0.000 0.487 319 D N 0.704 121.052 120.400 -0.087 0.000 2.269 319 D HA -0.042 4.598 4.640 0.000 0.000 0.208 319 D C 0.760 177.092 176.300 0.053 0.000 0.963 319 D CA 1.273 55.265 54.000 -0.013 0.000 0.864 319 D CB 0.305 41.100 40.800 -0.008 0.000 0.936 319 D HN 0.599 nan 8.370 nan 0.000 0.505 320 Q N 1.036 120.860 119.800 0.039 0.000 2.835 320 Q HA 0.355 4.695 4.340 0.000 0.000 0.235 320 Q C -1.049 174.993 176.000 0.069 0.000 1.313 320 Q CA -0.004 55.836 55.803 0.061 0.000 1.053 320 Q CB -0.602 28.148 28.738 0.021 0.000 1.443 320 Q HN 0.124 nan 8.270 nan 0.000 0.576 321 I N 1.884 122.521 120.570 0.113 0.000 2.785 321 I HA 0.249 4.419 4.170 0.000 0.000 0.302 321 I C 0.888 177.116 176.117 0.186 0.000 1.069 321 I CA -0.993 60.373 61.300 0.110 0.000 1.045 321 I CB 1.500 39.555 38.000 0.092 0.000 1.236 321 I HN 0.308 nan 8.210 nan 0.000 0.429 322 I N 3.776 124.436 120.570 0.150 0.000 2.236 322 I HA -0.319 3.851 4.170 0.000 0.000 0.249 322 I C 2.069 178.354 176.117 0.279 0.000 1.102 322 I CA 2.411 63.836 61.300 0.209 0.000 1.365 322 I CB 0.077 38.146 38.000 0.116 0.000 1.051 322 I HN 0.757 nan 8.210 nan 0.000 0.420 323 A N -1.515 121.405 122.820 0.166 0.000 2.197 323 A HA 0.080 4.400 4.320 0.000 0.000 0.210 323 A C 2.055 179.678 177.584 0.065 0.000 1.180 323 A CA 0.327 52.418 52.037 0.088 0.000 0.846 323 A CB -0.192 18.848 19.000 0.066 0.000 0.884 323 A HN 0.252 nan 8.150 nan 0.000 0.487 324 K N -0.581 119.895 120.400 0.126 0.000 2.167 324 K HA -0.002 4.318 4.320 0.000 0.000 0.203 324 K C 1.629 178.286 176.600 0.095 0.000 1.052 324 K CA 1.455 57.809 56.287 0.112 0.000 0.956 324 K CB -0.532 32.028 32.500 0.100 0.000 0.735 324 K HN 0.753 nan 8.250 nan 0.000 0.451 325 Y N -1.029 119.286 120.300 0.025 0.000 2.242 325 Y HA 0.055 4.605 4.550 0.000 0.000 0.291 325 Y C 1.884 177.793 175.900 0.014 0.000 1.137 325 Y CA 0.971 59.080 58.100 0.015 0.000 1.181 325 Y CB -0.747 37.719 38.460 0.011 0.000 0.989 325 Y HN -0.066 nan 8.280 nan 0.000 0.527 326 A N 1.024 123.289 122.820 -0.925 0.000 1.898 326 A HA -0.001 4.319 4.320 0.000 0.000 0.214 326 A C 2.222 179.628 177.584 -0.296 0.000 1.183 326 A CA 1.636 53.235 52.037 -0.730 0.000 0.622 326 A CB -0.705 17.818 19.000 -0.796 0.000 0.824 326 A HN 0.579 nan 8.150 nan 0.000 0.444 327 M N -1.507 117.973 119.600 -0.201 0.000 2.349 327 M HA 0.124 4.604 4.480 0.000 0.000 0.266 327 M C 1.479 177.758 176.300 -0.034 0.000 1.076 327 M CA 0.995 56.232 55.300 -0.104 0.000 1.126 327 M CB 0.033 32.580 32.600 -0.088 0.000 1.392 327 M HN 0.618 nan 8.290 nan 0.000 0.440 328 G N -0.091 108.704 108.800 -0.009 0.000 2.143 328 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 328 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 328 G C 0.217 175.169 174.900 0.087 0.000 0.991 328 G CA 0.167 45.285 45.100 0.030 0.000 0.689 328 G HN 0.704 nan 8.290 nan 0.000 0.522 329 H N 0.862 119.914 119.070 -0.030 0.000 2.820 329 H HA 0.380 4.936 4.556 0.000 0.000 0.291 329 H C 1.672 176.991 175.328 -0.015 0.000 1.412 329 H CA 0.034 56.068 56.048 -0.022 0.000 1.176 329 H CB -0.512 29.236 29.762 -0.022 0.000 1.467 329 H HN 0.470 nan 8.280 nan 0.000 0.517 330 G N -0.023 108.761 108.800 -0.026 0.000 2.391 330 G HA2 0.061 4.021 3.960 0.000 0.000 0.234 330 G HA3 0.061 4.021 3.960 0.000 0.000 0.234 330 G C 0.423 175.248 174.900 -0.124 0.000 1.284 330 G CA -0.048 45.014 45.100 -0.064 0.000 0.873 330 G HN 0.481 nan 8.290 nan 0.000 0.549 331 G N 1.109 109.850 108.800 -0.100 0.000 2.504 331 G HA2 0.454 4.414 3.960 0.000 0.000 0.326 331 G HA3 0.454 4.414 3.960 0.000 0.000 0.326 331 G C -0.309 174.538 174.900 -0.087 0.000 1.073 331 G CA -0.592 44.451 45.100 -0.094 0.000 1.030 331 G HN 0.657 nan 8.290 nan 0.000 0.448 332 L N 2.764 123.933 121.223 -0.089 0.000 2.369 332 L HA 0.502 4.842 4.340 0.000 0.000 0.279 332 L C 0.481 177.336 176.870 -0.026 0.000 1.108 332 L CA -0.211 54.586 54.840 -0.072 0.000 0.852 332 L CB 0.431 42.450 42.059 -0.068 0.000 1.169 332 L HN 0.470 nan 8.230 nan 0.000 0.452 333 R N 6.378 126.888 120.500 0.016 0.000 2.435 333 R HA 0.529 4.869 4.340 0.000 0.000 0.308 333 R C -2.613 173.727 176.300 0.066 0.000 0.975 333 R CA -1.926 54.206 56.100 0.054 0.000 0.867 333 R CB 1.550 31.911 30.300 0.103 0.000 1.171 333 R HN 0.417 nan 8.270 nan 0.000 0.470 334 P HA 0.020 nan 4.420 nan 0.000 0.269 334 P C -1.290 176.021 177.300 0.019 0.000 1.209 334 P CA 0.176 63.288 63.100 0.020 0.000 0.776 334 P CB 0.652 32.352 31.700 0.000 0.000 0.876 335 E N 1.090 121.295 120.200 0.008 0.000 2.409 335 E HA 0.446 4.796 4.350 0.000 0.000 0.259 335 E C -0.855 175.729 176.600 -0.027 0.000 0.932 335 E CA -0.785 55.610 56.400 -0.009 0.000 0.809 335 E CB 1.576 31.270 29.700 -0.009 0.000 1.341 335 E HN 0.389 nan 8.360 nan 0.000 0.405 336 A N 2.385 125.183 122.820 -0.037 0.000 2.462 336 A HA 0.649 4.969 4.320 0.000 0.000 0.243 336 A C -0.041 177.509 177.584 -0.057 0.000 1.076 336 A CA 0.269 52.276 52.037 -0.050 0.000 0.773 336 A CB 0.558 19.524 19.000 -0.056 0.000 1.010 336 A HN 0.638 nan 8.150 nan 0.000 0.493 337 A N 0.833 123.612 122.820 -0.068 0.000 2.569 337 A HA 0.920 5.240 4.320 0.000 0.000 0.290 337 A C 0.268 177.796 177.584 -0.093 0.000 1.136 337 A CA -0.018 51.970 52.037 -0.081 0.000 0.710 337 A CB 0.828 19.776 19.000 -0.086 0.000 1.303 337 A HN 2.859 nan 8.150 nan 0.000 0.413 338 G N -1.171 107.563 108.800 -0.109 0.000 3.137 338 G HA2 0.507 4.467 3.960 0.000 0.000 0.686 338 G HA3 0.507 4.467 3.960 0.000 0.000 0.686 338 G C -0.094 174.773 174.900 -0.055 0.000 0.988 338 G CA -0.008 45.032 45.100 -0.100 0.000 0.789 338 G HN 2.341 nan 8.290 nan 0.000 0.544 339 A N 1.472 124.267 122.820 -0.042 0.000 2.309 339 A HA 1.016 5.336 4.320 0.000 0.000 0.317 339 A C 0.217 177.812 177.584 0.019 0.000 1.134 339 A CA -0.045 51.993 52.037 0.002 0.000 0.866 339 A CB 2.226 21.226 19.000 -0.000 0.000 1.329 339 A HN 2.370 nan 8.150 nan 0.000 0.477 340 V N 0.357 120.316 119.914 0.076 0.000 2.680 340 V HA 0.734 4.854 4.120 0.000 0.000 0.309 340 V C -1.136 174.909 176.094 -0.082 0.000 1.052 340 V CA -0.387 61.907 62.300 -0.010 0.000 0.908 340 V CB 1.836 33.682 31.823 0.039 0.000 1.001 340 V HN 0.853 nan 8.190 nan 0.000 0.431 341 V N 5.836 125.547 119.914 -0.339 0.000 2.789 341 V HA 0.566 4.686 4.120 0.000 0.000 0.311 341 V C -1.118 174.631 176.094 -0.576 0.000 1.073 341 V CA -0.559 61.497 62.300 -0.405 0.000 0.921 341 V CB 1.914 33.557 31.823 -0.300 0.000 1.009 341 V HN 0.745 nan 8.190 nan 0.000 0.426 342 F N 2.329 122.077 119.950 -0.338 0.000 2.307 342 F HA 0.583 5.110 4.527 0.000 0.000 0.369 342 F C 0.494 176.179 175.800 -0.191 0.000 1.076 342 F CA -0.690 57.173 58.000 -0.229 0.000 1.149 342 F CB 1.064 39.933 39.000 -0.218 0.000 1.410 342 F HN 0.323 nan 8.300 nan 0.000 0.481 343 K N 1.442 121.796 120.400 -0.076 0.000 2.180 343 K HA 0.628 4.948 4.320 0.000 0.000 0.251 343 K C -0.490 176.097 176.600 -0.021 0.000 1.014 343 K CA -0.351 55.895 56.287 -0.069 0.000 0.913 343 K CB 0.928 33.343 32.500 -0.142 0.000 1.008 343 K HN 0.352 nan 8.250 nan 0.000 0.490 344 V N -2.178 117.727 119.914 -0.015 0.000 2.876 344 V HA 0.565 4.685 4.120 0.000 0.000 0.312 344 V C -0.513 175.570 176.094 -0.017 0.000 1.085 344 V CA -0.985 61.298 62.300 -0.029 0.000 0.945 344 V CB 1.410 33.184 31.823 -0.081 0.000 1.017 344 V HN 0.923 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.188 120.200 -0.020 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 345 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440