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 3izg_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 0.000 176.899 176.870 0.049 0.000 1.165 100 L CA 0.000 54.876 54.840 0.060 0.000 0.813 100 L CB 0.000 42.087 42.059 0.047 0.000 0.961 101 T N 1.590 116.167 114.554 0.039 0.000 2.795 101 T HA 0.844 5.194 4.350 -0.000 0.000 0.282 101 T C -0.086 174.633 174.700 0.032 0.000 0.980 101 T CA 0.184 62.302 62.100 0.029 0.000 1.012 101 T CB 1.626 70.505 68.868 0.019 0.000 0.936 101 T HN 0.506 nan 8.240 nan 0.000 0.457 102 A N 2.714 125.551 122.820 0.029 0.000 3.042 102 A HA 0.813 5.133 4.320 -0.000 0.000 0.229 102 A C -1.168 176.429 177.584 0.022 0.000 1.185 102 A CA -0.845 51.211 52.037 0.032 0.000 0.844 102 A CB 0.597 19.624 19.000 0.044 0.000 1.403 102 A HN 0.665 nan 8.150 nan 0.000 0.555 103 D N 0.518 120.934 120.400 0.026 0.000 2.175 103 D HA 0.441 5.081 4.640 -0.000 0.000 0.248 103 D C -0.756 175.560 176.300 0.025 0.000 1.047 103 D CA -0.146 53.865 54.000 0.018 0.000 0.883 103 D CB 1.612 42.420 40.800 0.015 0.000 1.180 103 D HN 0.086 nan 8.370 nan 0.000 0.438 104 V N 3.245 123.166 119.914 0.013 0.000 2.313 104 V HA 0.142 4.262 4.120 -0.000 0.000 0.252 104 V C 1.023 177.146 176.094 0.049 0.000 1.112 104 V CA 0.187 62.503 62.300 0.026 0.000 0.984 104 V CB -0.307 31.503 31.823 -0.022 0.000 1.157 104 V HN 0.499 nan 8.190 nan 0.000 0.493 105 L N 3.100 124.367 121.223 0.073 0.000 2.860 105 L HA 0.251 4.591 4.340 -0.000 0.000 0.251 105 L C 1.732 178.658 176.870 0.094 0.000 1.041 105 L CA 0.075 54.953 54.840 0.064 0.000 0.985 105 L CB 0.234 42.312 42.059 0.030 0.000 1.656 105 L HN 0.361 nan 8.230 nan 0.000 0.526 106 I N -0.244 120.394 120.570 0.113 0.000 2.439 106 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 106 I C 2.372 178.569 176.117 0.133 0.000 1.139 106 I CA 1.650 63.021 61.300 0.118 0.000 1.438 106 I CB -0.780 37.286 38.000 0.109 0.000 1.085 106 I HN 0.274 nan 8.210 nan 0.000 0.427 107 Y N 2.405 122.730 120.300 0.043 0.000 2.224 107 Y HA -0.263 4.287 4.550 -0.000 0.000 0.289 107 Y C 2.314 178.236 175.900 0.038 0.000 1.146 107 Y CA 1.797 59.920 58.100 0.038 0.000 1.182 107 Y CB 0.036 38.512 38.460 0.027 0.000 0.983 107 Y HN 0.228 nan 8.280 nan 0.000 0.524 108 D N 0.038 120.562 120.400 0.207 0.000 2.103 108 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 108 D C 2.145 178.480 176.300 0.058 0.000 0.978 108 D CA 1.623 55.703 54.000 0.133 0.000 0.829 108 D CB -0.452 40.412 40.800 0.106 0.000 0.981 108 D HN 0.472 nan 8.370 nan 0.000 0.464 109 I N 0.814 121.421 120.570 0.063 0.000 2.676 109 I HA -0.111 4.059 4.170 -0.000 0.000 0.259 109 I C 0.935 177.087 176.117 0.059 0.000 1.194 109 I CA 0.388 61.730 61.300 0.069 0.000 1.473 109 I CB 0.324 38.392 38.000 0.115 0.000 1.096 109 I HN -0.115 nan 8.210 nan 0.000 0.443 110 E N 1.328 121.533 120.200 0.009 0.000 2.343 110 E HA -0.013 4.337 4.350 -0.000 0.000 0.269 110 E C -0.412 176.129 176.600 -0.099 0.000 1.047 110 E CA -0.650 55.724 56.400 -0.043 0.000 0.874 110 E CB 0.643 30.290 29.700 -0.088 0.000 1.033 110 E HN 0.081 nan 8.360 nan 0.000 0.409 111 D N 1.782 122.143 120.400 -0.066 0.000 2.382 111 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 111 D C -1.366 174.869 176.300 -0.107 0.000 1.120 111 D CA 0.173 54.135 54.000 -0.063 0.000 0.890 111 D CB 1.198 41.981 40.800 -0.027 0.000 1.201 111 D HN 0.480 nan 8.370 nan 0.000 0.433 112 A N 3.723 126.488 122.820 -0.091 0.000 2.422 112 A HA 0.719 5.039 4.320 -0.000 0.000 0.302 112 A C -0.741 176.833 177.584 -0.017 0.000 1.041 112 A CA -0.649 51.338 52.037 -0.084 0.000 0.708 112 A CB 1.672 20.590 19.000 -0.136 0.000 1.257 112 A HN 0.526 nan 8.150 nan 0.000 0.414 113 M N 0.649 120.260 119.600 0.018 0.000 3.213 113 M HA 0.473 4.953 4.480 -0.000 0.000 0.278 113 M C -1.762 174.541 176.300 0.005 0.000 1.332 113 M CA -0.528 54.765 55.300 -0.012 0.000 0.810 113 M CB 2.258 34.822 32.600 -0.061 0.000 1.676 113 M HN 0.866 nan 8.290 nan 0.000 0.463 114 N N 0.774 119.430 118.700 -0.074 0.000 2.701 114 N HA 0.273 5.013 4.740 -0.000 0.000 0.258 114 N C -1.650 173.823 175.510 -0.061 0.000 1.262 114 N CA -0.178 52.867 53.050 -0.009 0.000 0.780 114 N CB 0.698 39.204 38.487 0.032 0.000 1.380 114 N HN 0.484 nan 8.380 nan 0.000 0.548 115 H N 1.294 120.432 119.070 0.112 0.000 2.546 115 H HA 0.228 4.784 4.556 -0.000 0.000 0.365 115 H C -1.062 174.363 175.328 0.161 0.000 1.220 115 H CA 0.108 56.227 56.048 0.118 0.000 1.386 115 H CB 1.402 31.220 29.762 0.095 0.000 1.510 115 H HN 0.457 nan 8.280 nan 0.000 0.591 116 Y N 1.137 121.528 120.300 0.152 0.000 2.329 116 Y HA 0.199 4.749 4.550 0.000 0.000 0.328 116 Y C -0.832 175.108 175.900 0.066 0.000 0.992 116 Y CA -0.333 57.814 58.100 0.079 0.000 1.151 116 Y CB 1.002 39.489 38.460 0.046 0.000 1.150 116 Y HN 0.654 nan 8.280 nan 0.000 0.450 117 D N 2.081 122.270 120.400 -0.352 0.000 3.561 117 D HA 0.064 4.704 4.640 -0.000 0.000 0.302 117 D C 0.330 176.373 176.300 -0.428 0.000 1.417 117 D CA -0.414 53.440 54.000 -0.243 0.000 0.994 117 D CB 1.453 42.214 40.800 -0.066 0.000 1.358 117 D HN 0.399 nan 8.370 nan 0.000 0.626 118 V N 0.949 120.735 119.914 -0.214 0.000 2.667 118 V HA -0.053 4.067 4.120 -0.000 0.000 0.252 118 V C 1.147 177.102 176.094 -0.232 0.000 1.065 118 V CA 1.474 63.660 62.300 -0.191 0.000 1.083 118 V CB -0.270 31.505 31.823 -0.080 0.000 0.692 118 V HN 0.374 nan 8.190 nan 0.000 0.468 119 R N 1.305 121.649 120.500 -0.260 0.000 2.524 119 R HA 0.386 4.726 4.340 -0.000 0.000 0.236 119 R C -0.070 176.035 176.300 -0.324 0.000 1.240 119 R CA 0.347 56.244 56.100 -0.338 0.000 1.111 119 R CB 0.191 30.132 30.300 -0.600 0.000 1.436 119 R HN 0.342 nan 8.270 nan 0.000 0.573 120 S N -0.791 114.722 115.700 -0.312 0.000 2.549 120 S HA 0.592 5.062 4.470 -0.000 0.000 0.297 120 S C -0.501 174.000 174.600 -0.164 0.000 1.115 120 S CA -0.882 57.185 58.200 -0.221 0.000 1.059 120 S CB 2.019 65.089 63.200 -0.217 0.000 1.046 120 S HN 0.574 nan 8.310 nan 0.000 0.506 121 E N 0.726 120.927 120.200 0.001 0.000 2.416 121 E HA 0.539 4.889 4.350 -0.000 0.000 0.273 121 E C -1.529 175.353 176.600 0.471 0.000 0.935 121 E CA -0.706 55.859 56.400 0.277 0.000 0.784 121 E CB 2.604 32.486 29.700 0.304 0.000 1.301 121 E HN 0.929 nan 8.360 nan 0.000 0.454 122 Y N -2.580 117.875 120.300 0.258 0.000 2.573 122 Y HA 0.512 5.062 4.550 -0.000 0.000 0.328 122 Y C -0.946 175.064 175.900 0.184 0.000 1.170 122 Y CA -1.192 56.997 58.100 0.148 0.000 1.078 122 Y CB 1.414 39.896 38.460 0.038 0.000 1.341 122 Y HN 0.359 nan 8.280 nan 0.000 0.459 123 T N 0.200 114.823 114.554 0.116 0.000 2.879 123 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 123 T C -0.790 173.896 174.700 -0.023 0.000 0.993 123 T CA -0.380 61.735 62.100 0.024 0.000 0.975 123 T CB 1.364 70.279 68.868 0.078 0.000 0.981 123 T HN 1.134 nan 8.240 nan 0.000 0.439 124 S N 3.065 118.725 115.700 -0.066 0.000 2.503 124 S HA 0.467 4.937 4.470 -0.000 0.000 0.301 124 S C -0.111 174.467 174.600 -0.036 0.000 1.087 124 S CA -1.126 57.048 58.200 -0.045 0.000 1.042 124 S CB 1.298 64.467 63.200 -0.051 0.000 1.043 124 S HN 0.975 nan 8.310 nan 0.000 0.489 125 Q N 3.074 122.862 119.800 -0.019 0.000 2.489 125 Q HA 0.365 4.705 4.340 -0.000 0.000 0.231 125 Q C -0.076 175.915 176.000 -0.014 0.000 1.273 125 Q CA -0.242 55.554 55.803 -0.012 0.000 0.898 125 Q CB -0.405 28.333 28.738 -0.000 0.000 1.545 125 Q HN 0.629 nan 8.270 nan 0.000 0.538 126 L N 1.225 122.432 121.223 -0.025 0.000 2.367 126 L HA 0.174 4.514 4.340 -0.000 0.000 0.215 126 L C 1.191 178.050 176.870 -0.017 0.000 1.197 126 L CA 0.204 55.027 54.840 -0.029 0.000 0.836 126 L CB -0.005 42.029 42.059 -0.042 0.000 1.242 126 L HN 0.878 nan 8.230 nan 0.000 0.553 127 G N 0.452 109.241 108.800 -0.019 0.000 2.368 127 G HA2 0.159 4.119 3.960 -0.000 0.000 0.233 127 G HA3 0.159 4.119 3.960 -0.000 0.000 0.233 127 G C -0.585 174.311 174.900 -0.007 0.000 1.267 127 G CA -0.136 44.958 45.100 -0.011 0.000 0.873 127 G HN 0.708 nan 8.290 nan 0.000 0.539 128 E N -0.210 119.990 120.200 -0.000 0.000 2.366 128 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 128 E C -0.954 175.649 176.600 0.004 0.000 0.923 128 E CA -1.018 55.382 56.400 0.001 0.000 0.761 128 E CB 1.516 31.218 29.700 0.003 0.000 1.231 128 E HN 0.452 nan 8.360 nan 0.000 0.443 129 S N 2.578 118.280 115.700 0.002 0.000 2.415 129 S HA 0.324 4.794 4.470 -0.000 0.000 0.313 129 S C 0.157 174.760 174.600 0.005 0.000 1.067 129 S CA -0.847 57.356 58.200 0.004 0.000 1.099 129 S CB -0.080 63.121 63.200 0.002 0.000 0.991 129 S HN 0.550 nan 8.310 nan 0.000 0.491 130 L N 3.311 124.538 121.223 0.007 0.000 2.727 130 L HA 0.335 4.675 4.340 -0.000 0.000 0.237 130 L C 1.076 177.950 176.870 0.006 0.000 1.370 130 L CA -0.508 54.336 54.840 0.007 0.000 1.248 130 L CB -0.726 41.339 42.059 0.009 0.000 1.556 130 L HN 0.859 nan 8.230 nan 0.000 0.420 131 A N 0.759 123.582 122.820 0.005 0.000 2.546 131 A HA 0.123 4.443 4.320 -0.000 0.000 0.243 131 A C 0.816 178.402 177.584 0.004 0.000 1.063 131 A CA 0.482 52.521 52.037 0.004 0.000 0.757 131 A CB 0.518 19.520 19.000 0.003 0.000 0.991 131 A HN 0.707 nan 8.150 nan 0.000 0.503 132 M N 2.404 122.007 119.600 0.004 0.000 2.429 132 M HA 0.454 4.934 4.480 -0.000 0.000 0.230 132 M C 0.698 177.000 176.300 0.004 0.000 1.469 132 M CA 1.254 56.556 55.300 0.004 0.000 1.097 132 M CB 0.251 32.854 32.600 0.005 0.000 1.490 132 M HN 1.738 nan 8.290 nan 0.000 0.556 133 A N 0.981 123.803 122.820 0.004 0.000 3.938 133 A HA 0.105 4.425 4.320 -0.000 0.000 0.617 133 A C -0.126 177.460 177.584 0.003 0.000 0.745 133 A CA 0.220 52.259 52.037 0.003 0.000 0.311 133 A CB -1.748 17.254 19.000 0.003 0.000 3.551 133 A HN 0.950 nan 8.150 nan 0.000 0.519 134 A N 0.146 122.967 122.820 0.003 0.000 2.293 134 A HA 0.641 4.960 4.320 -0.000 0.000 0.302 134 A C 0.305 177.891 177.584 0.002 0.000 1.119 134 A CA 0.853 52.891 52.037 0.003 0.000 0.823 134 A CB 0.676 19.678 19.000 0.003 0.000 1.097 134 A HN 1.327 nan 8.150 nan 0.000 0.491 135 D N -0.235 120.166 120.400 0.002 0.000 2.871 135 D HA 0.541 5.181 4.640 -0.000 0.000 0.223 135 D C 1.350 177.651 176.300 0.002 0.000 1.225 135 D CA 1.209 55.211 54.000 0.002 0.000 1.188 135 D CB 0.208 41.010 40.800 0.002 0.000 1.105 135 D HN 1.191 nan 8.370 nan 0.000 0.444 136 G N -0.079 108.722 108.800 0.002 0.000 2.565 136 G HA2 0.091 4.051 3.960 -0.000 0.000 0.295 136 G HA3 0.091 4.051 3.960 -0.000 0.000 0.295 136 G C -0.208 174.693 174.900 0.001 0.000 1.165 136 G CA 0.462 45.563 45.100 0.002 0.000 0.977 136 G HN 1.243 nan 8.290 nan 0.000 0.546 137 A N -1.423 121.398 122.820 0.001 0.000 2.381 137 A HA 0.842 5.162 4.320 -0.000 0.000 0.299 137 A C -0.326 177.259 177.584 0.001 0.000 1.049 137 A CA 0.541 52.579 52.037 0.001 0.000 0.715 137 A CB 2.057 21.057 19.000 0.001 0.000 1.222 137 A HN 2.075 nan 8.150 nan 0.000 0.428 138 V N 3.328 123.242 119.914 0.001 0.000 3.204 138 V HA 0.653 4.773 4.120 -0.000 0.000 0.316 138 V C -0.080 176.015 176.094 0.001 0.000 1.160 138 V CA -0.898 61.402 62.300 0.001 0.000 1.044 138 V CB 1.931 33.755 31.823 0.001 0.000 1.136 138 V HN 0.888 nan 8.190 nan 0.000 0.455 139 L N 1.816 123.040 121.223 0.001 0.000 2.475 139 L HA 0.664 5.004 4.340 -0.000 0.000 0.253 139 L C 0.430 177.301 176.870 0.002 0.000 1.198 139 L CA 0.266 55.107 54.840 0.002 0.000 0.814 139 L CB 1.072 43.132 42.059 0.002 0.000 1.134 139 L HN 0.818 nan 8.230 nan 0.000 0.478 140 A N 0.400 123.221 122.820 0.002 0.000 2.309 140 A HA 0.515 4.835 4.320 -0.000 0.000 0.317 140 A C -0.721 176.863 177.584 0.002 0.000 1.134 140 A CA -0.511 51.527 52.037 0.002 0.000 0.866 140 A CB 1.034 20.035 19.000 0.002 0.000 1.329 140 A HN 0.624 nan 8.150 nan 0.000 0.477 141 E N 0.077 120.278 120.200 0.001 0.000 2.384 141 E HA 0.260 4.610 4.350 -0.000 0.000 0.266 141 E C -0.383 176.218 176.600 0.002 0.000 1.012 141 E CA 0.161 56.562 56.400 0.001 0.000 0.901 141 E CB 0.008 29.708 29.700 0.001 0.000 0.967 141 E HN 0.491 nan 8.360 nan 0.000 0.435 142 I N 1.782 122.353 120.570 0.002 0.000 2.313 142 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 142 I C 0.189 176.307 176.117 0.001 0.000 1.091 142 I CA -0.752 60.549 61.300 0.002 0.000 1.216 142 I CB 1.219 39.220 38.000 0.002 0.000 1.434 142 I HN 0.499 nan 8.210 nan 0.000 0.487 143 A N 4.606 127.427 122.820 0.001 0.000 2.810 143 A HA 0.408 4.728 4.320 -0.000 0.000 0.247 143 A C 1.238 178.822 177.584 0.000 0.000 1.576 143 A CA -0.075 51.962 52.037 0.000 0.000 1.294 143 A CB -1.136 17.864 19.000 0.000 0.000 0.976 143 A HN 0.913 nan 8.150 nan 0.000 0.631 144 G N 0.170 108.971 108.800 0.001 0.000 3.102 144 G HA2 0.381 4.341 3.960 -0.000 0.000 0.264 144 G HA3 0.381 4.341 3.960 -0.000 0.000 0.264 144 G C -0.129 174.771 174.900 0.000 0.000 0.788 144 G CA -0.231 44.870 45.100 0.001 0.000 2.029 144 G HN 0.491 nan 8.290 nan 0.000 0.608 145 L N 3.645 124.868 121.223 -0.001 0.000 2.295 145 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 145 L C 0.997 177.865 176.870 -0.003 0.000 1.079 145 L CA -1.073 53.765 54.840 -0.003 0.000 0.830 145 L CB -0.018 42.039 42.059 -0.004 0.000 1.200 145 L HN 0.453 nan 8.230 nan 0.000 0.438 146 C N 2.754 122.052 119.300 -0.003 0.000 2.632 146 C HA 0.374 4.834 4.460 -0.000 0.000 0.415 146 C C 0.759 175.744 174.990 -0.008 0.000 1.332 146 C CA -0.799 58.217 59.018 -0.004 0.000 1.874 146 C CB -0.339 27.400 27.740 -0.002 0.000 2.596 146 C HN 0.808 nan 8.230 nan 0.000 0.590 147 N N 2.023 120.716 118.700 -0.011 0.000 2.546 147 N HA 0.111 4.851 4.740 -0.000 0.000 0.286 147 N C 0.074 175.571 175.510 -0.022 0.000 1.259 147 N CA -0.090 52.950 53.050 -0.017 0.000 0.939 147 N CB 0.816 39.291 38.487 -0.020 0.000 1.243 147 N HN 0.753 nan 8.380 nan 0.000 0.511 148 V N 1.436 121.340 119.914 -0.017 0.000 2.763 148 V HA -0.021 4.099 4.120 -0.000 0.000 0.306 148 V C 0.502 176.578 176.094 -0.030 0.000 1.059 148 V CA 0.067 62.355 62.300 -0.020 0.000 1.138 148 V CB 0.552 32.369 31.823 -0.009 0.000 0.940 148 V HN 0.491 nan 8.190 nan 0.000 0.489 149 E N 4.709 124.881 120.200 -0.047 0.000 2.281 149 E HA 0.744 5.094 4.350 -0.000 0.000 0.262 149 E C -1.228 175.324 176.600 -0.079 0.000 0.933 149 E CA -0.926 55.431 56.400 -0.072 0.000 0.809 149 E CB 2.089 31.727 29.700 -0.102 0.000 1.242 149 E HN 0.519 nan 8.360 nan 0.000 0.418 150 S N 0.970 116.607 115.700 -0.104 0.000 2.619 150 S HA 0.415 4.885 4.470 -0.000 0.000 0.280 150 S C -0.881 173.598 174.600 -0.202 0.000 1.150 150 S CA -1.038 57.090 58.200 -0.119 0.000 0.978 150 S CB 1.355 64.518 63.200 -0.061 0.000 1.041 150 S HN 0.380 nan 8.310 nan 0.000 0.485 151 K N 1.212 121.407 120.400 -0.341 0.000 2.331 151 K HA 0.555 4.875 4.320 -0.000 0.000 0.238 151 K C -1.558 175.154 176.600 0.187 0.000 1.058 151 K CA -0.779 55.384 56.287 -0.206 0.000 0.871 151 K CB 1.860 34.115 32.500 -0.409 0.000 1.292 151 K HN 0.682 nan 8.250 nan 0.000 0.470 152 Y N 0.513 120.914 120.300 0.168 0.000 2.406 152 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 152 Y C -1.260 174.724 175.900 0.140 0.000 0.975 152 Y CA -0.643 57.544 58.100 0.145 0.000 1.056 152 Y CB 1.551 40.026 38.460 0.026 0.000 1.210 152 Y HN 0.473 nan 8.280 nan 0.000 0.448 153 N N 5.050 123.533 118.700 -0.362 0.000 2.478 153 N HA 0.118 4.858 4.740 -0.000 0.000 0.291 153 N C -1.904 173.311 175.510 -0.491 0.000 1.090 153 N CA -0.593 52.273 53.050 -0.307 0.000 0.911 153 N CB 2.235 40.597 38.487 -0.208 0.000 1.546 153 N HN 0.776 nan 8.380 nan 0.000 0.500 154 E N 2.609 122.619 120.200 -0.317 0.000 2.376 154 E HA 0.285 4.635 4.350 -0.000 0.000 0.236 154 E C -1.540 174.997 176.600 -0.104 0.000 0.962 154 E CA -0.350 55.913 56.400 -0.228 0.000 0.768 154 E CB 0.427 30.060 29.700 -0.112 0.000 1.236 154 E HN 0.525 nan 8.360 nan 0.000 0.431 155 N N 3.102 121.730 118.700 -0.121 0.000 2.446 155 N HA 0.222 4.962 4.740 -0.000 0.000 0.272 155 N C -1.345 174.109 175.510 -0.093 0.000 1.127 155 N CA -0.637 52.364 53.050 -0.082 0.000 0.896 155 N CB 1.071 39.520 38.487 -0.063 0.000 1.658 155 N HN 0.215 nan 8.380 nan 0.000 0.483 156 I N 2.928 123.455 120.570 -0.073 0.000 2.505 156 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 156 I C 0.067 176.146 176.117 -0.063 0.000 1.104 156 I CA 0.349 61.606 61.300 -0.072 0.000 1.387 156 I CB -0.588 37.373 38.000 -0.065 0.000 1.404 156 I HN 0.732 nan 8.210 nan 0.000 0.528 157 E N 4.015 124.174 120.200 -0.068 0.000 1.023 157 E HA -0.206 4.144 4.350 -0.000 0.000 0.325 157 E C 0.837 177.417 176.600 -0.034 0.000 1.202 157 E CA 0.411 56.780 56.400 -0.051 0.000 1.194 157 E CB -0.563 29.113 29.700 -0.040 0.000 0.609 157 E HN 0.894 nan 8.360 nan 0.000 0.338 158 G N 3.908 112.690 108.800 -0.031 0.000 2.198 158 G HA2 0.086 4.046 3.960 -0.000 0.000 0.280 158 G HA3 0.086 4.046 3.960 -0.000 0.000 0.280 158 G C 0.251 175.150 174.900 -0.000 0.000 0.954 158 G CA -0.292 44.801 45.100 -0.012 0.000 1.281 158 G HN 0.266 nan 8.290 nan 0.000 0.373 159 L N 1.484 122.705 121.223 -0.003 0.000 2.474 159 L HA 0.581 4.921 4.340 -0.000 0.000 0.259 159 L C 1.266 178.145 176.870 0.015 0.000 1.232 159 L CA 1.066 55.911 54.840 0.007 0.000 0.821 159 L CB 0.736 42.797 42.059 0.003 0.000 1.108 159 L HN 0.537 nan 8.230 nan 0.000 0.495 160 G N -1.143 107.670 108.800 0.023 0.000 4.340 160 G HA2 0.066 4.026 3.960 -0.000 0.000 0.232 160 G HA3 0.066 4.026 3.960 -0.000 0.000 0.232 160 G C -0.160 174.759 174.900 0.031 0.000 3.572 160 G CA -0.163 44.952 45.100 0.025 0.000 0.648 160 G HN 0.658 nan 8.290 nan 0.000 0.221 161 T N 0.345 114.920 114.554 0.034 0.000 2.898 161 T HA 0.424 4.774 4.350 -0.000 0.000 0.331 161 T C 0.716 175.439 174.700 0.037 0.000 1.085 161 T CA 1.434 63.559 62.100 0.042 0.000 1.129 161 T CB 0.527 69.422 68.868 0.045 0.000 1.054 161 T HN 1.616 nan 8.240 nan 0.000 0.540 162 A N 2.995 125.840 122.820 0.041 0.000 2.454 162 A HA 0.697 5.017 4.320 -0.000 0.000 0.302 162 A C -0.134 177.486 177.584 0.058 0.000 1.079 162 A CA -0.659 51.403 52.037 0.042 0.000 0.731 162 A CB 2.344 21.363 19.000 0.033 0.000 1.299 162 A HN 0.857 nan 8.150 nan 0.000 0.413 163 T N 0.831 115.436 114.554 0.084 0.000 2.879 163 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 163 T C -1.622 173.192 174.700 0.190 0.000 0.993 163 T CA -0.236 61.965 62.100 0.168 0.000 0.975 163 T CB 0.728 69.694 68.868 0.162 0.000 0.981 163 T HN 0.832 nan 8.240 nan 0.000 0.439 164 V N 6.479 126.440 119.914 0.078 0.000 2.569 164 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 164 V C 0.258 176.040 176.094 -0.519 0.000 1.044 164 V CA -1.043 61.164 62.300 -0.154 0.000 0.874 164 V CB 1.707 33.479 31.823 -0.085 0.000 1.002 164 V HN 0.957 nan 8.190 nan 0.000 0.424 165 I N 2.412 122.464 120.570 -0.862 0.000 2.754 165 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 165 I C 1.615 177.542 176.117 -0.316 0.000 1.166 165 I CA 0.378 61.195 61.300 -0.805 0.000 1.417 165 I CB 1.007 38.689 38.000 -0.530 0.000 1.382 165 I HN 0.935 nan 8.210 nan 0.000 0.588 166 E N 2.462 122.542 120.200 -0.200 0.000 2.118 166 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 166 E C 1.689 178.235 176.600 -0.089 0.000 0.992 166 E CA 2.147 58.482 56.400 -0.108 0.000 0.804 166 E CB 0.042 29.702 29.700 -0.067 0.000 0.741 166 E HN 0.955 nan 8.360 nan 0.000 0.458 167 T N -2.125 112.374 114.554 -0.091 0.000 2.746 167 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 167 T C 1.977 176.638 174.700 -0.065 0.000 1.039 167 T CA 1.769 63.829 62.100 -0.065 0.000 1.142 167 T CB -0.716 68.119 68.868 -0.054 0.000 0.866 167 T HN 0.017 nan 8.240 nan 0.000 0.444 168 T N 1.343 115.846 114.554 -0.085 0.000 2.904 168 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 168 T C 2.040 176.700 174.700 -0.066 0.000 1.059 168 T CA 1.232 63.289 62.100 -0.072 0.000 1.137 168 T CB -0.345 68.474 68.868 -0.082 0.000 0.879 168 T HN 0.389 nan 8.240 nan 0.000 0.467 169 Q N 1.582 121.334 119.800 -0.079 0.000 2.119 169 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 169 Q C 1.803 177.775 176.000 -0.047 0.000 0.972 169 Q CA 1.663 57.428 55.803 -0.063 0.000 0.847 169 Q CB -0.323 28.372 28.738 -0.072 0.000 0.903 169 Q HN 0.637 nan 8.270 nan 0.000 0.433 170 N N -0.828 117.845 118.700 -0.046 0.000 2.251 170 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 170 N C 1.426 176.918 175.510 -0.029 0.000 1.019 170 N CA 0.692 53.722 53.050 -0.034 0.000 0.862 170 N CB -0.051 38.416 38.487 -0.033 0.000 0.992 170 N HN 0.083 nan 8.380 nan 0.000 0.429 171 K N 0.942 121.323 120.400 -0.031 0.000 2.025 171 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 171 K C -0.165 176.421 176.600 -0.024 0.000 1.049 171 K CA 0.862 57.134 56.287 -0.026 0.000 0.933 171 K CB 0.063 32.547 32.500 -0.026 0.000 0.714 171 K HN 0.104 nan 8.250 nan 0.000 0.438 172 A N 0.023 122.826 122.820 -0.027 0.000 2.285 172 A HA 0.572 4.892 4.320 -0.000 0.000 0.310 172 A C 0.277 177.845 177.584 -0.025 0.000 1.266 172 A CA -0.127 51.895 52.037 -0.024 0.000 0.832 172 A CB 1.434 20.421 19.000 -0.023 0.000 1.163 172 A HN 0.338 nan 8.150 nan 0.000 0.499 173 A N 2.517 125.324 122.820 -0.021 0.000 2.016 173 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 173 A C 1.545 179.117 177.584 -0.020 0.000 1.162 173 A CA 0.867 52.891 52.037 -0.021 0.000 0.662 173 A CB -0.210 18.780 19.000 -0.018 0.000 0.812 173 A HN 0.677 nan 8.150 nan 0.000 0.450 174 L N -0.534 120.679 121.223 -0.017 0.000 2.156 174 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 174 L C 2.576 179.437 176.870 -0.016 0.000 1.095 174 L CA 2.177 57.008 54.840 -0.015 0.000 0.770 174 L CB -1.967 40.085 42.059 -0.013 0.000 0.914 174 L HN 0.434 nan 8.230 nan 0.000 0.439 175 T N -0.859 113.683 114.554 -0.019 0.000 2.946 175 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 175 T C 1.529 176.217 174.700 -0.020 0.000 1.104 175 T CA 1.607 63.696 62.100 -0.019 0.000 1.114 175 T CB -0.007 68.847 68.868 -0.024 0.000 0.867 175 T HN 0.313 nan 8.240 nan 0.000 0.513 176 D N 0.087 120.473 120.400 -0.022 0.000 2.110 176 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 176 D C 2.266 178.556 176.300 -0.017 0.000 0.975 176 D CA 1.104 55.091 54.000 -0.022 0.000 0.839 176 D CB -0.106 40.678 40.800 -0.027 0.000 0.996 176 D HN 0.334 nan 8.370 nan 0.000 0.464 177 Q N -0.365 119.425 119.800 -0.016 0.000 2.167 177 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 177 Q C 2.234 178.227 176.000 -0.012 0.000 0.970 177 Q CA 0.700 56.496 55.803 -0.013 0.000 0.855 177 Q CB -0.057 28.674 28.738 -0.013 0.000 0.911 177 Q HN 0.196 nan 8.270 nan 0.000 0.438 178 V N 0.458 120.365 119.914 -0.011 0.000 2.379 178 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 178 V C 2.139 178.229 176.094 -0.007 0.000 1.044 178 V CA 1.652 63.947 62.300 -0.009 0.000 1.036 178 V CB -1.074 30.744 31.823 -0.008 0.000 0.664 178 V HN 0.427 nan 8.190 nan 0.000 0.453 179 A N -0.035 122.780 122.820 -0.007 0.000 1.865 179 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 179 A C 2.143 179.725 177.584 -0.004 0.000 1.191 179 A CA 1.982 54.016 52.037 -0.004 0.000 0.623 179 A CB -0.706 18.291 19.000 -0.004 0.000 0.826 179 A HN 0.409 nan 8.150 nan 0.000 0.444 180 L N -0.121 121.098 121.223 -0.006 0.000 2.043 180 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 180 L C 2.600 179.464 176.870 -0.010 0.000 1.075 180 L CA 2.045 56.881 54.840 -0.006 0.000 0.752 180 L CB -0.833 41.221 42.059 -0.008 0.000 0.891 180 L HN 0.438 nan 8.230 nan 0.000 0.432 181 G N -2.082 106.711 108.800 -0.011 0.000 2.744 181 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.211 181 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.211 181 G C 1.679 176.570 174.900 -0.015 0.000 1.143 181 G CA 0.427 45.518 45.100 -0.015 0.000 0.788 181 G HN 0.340 nan 8.290 nan 0.000 0.534 182 K N 0.688 121.082 120.400 -0.010 0.000 2.262 182 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 182 K C 2.365 178.961 176.600 -0.005 0.000 1.058 182 K CA 0.771 57.054 56.287 -0.006 0.000 0.974 182 K CB 0.014 32.514 32.500 -0.001 0.000 0.910 182 K HN 0.383 nan 8.250 nan 0.000 0.484 183 E N 1.306 121.505 120.200 -0.002 0.000 2.150 183 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 183 E C 2.121 178.717 176.600 -0.007 0.000 0.985 183 E CA 0.888 57.289 56.400 0.002 0.000 0.814 183 E CB -0.564 29.142 29.700 0.010 0.000 0.752 183 E HN 0.378 nan 8.360 nan 0.000 0.466 184 I N 1.370 121.930 120.570 -0.017 0.000 2.091 184 I HA -0.297 3.873 4.170 -0.000 0.000 0.239 184 I C 2.119 178.203 176.117 -0.054 0.000 1.061 184 I CA 1.450 62.728 61.300 -0.036 0.000 1.317 184 I CB -0.050 37.924 38.000 -0.043 0.000 1.031 184 I HN 0.072 nan 8.210 nan 0.000 0.401 185 I N 1.784 122.324 120.570 -0.051 0.000 2.208 185 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 185 I C 2.999 179.097 176.117 -0.031 0.000 1.097 185 I CA 1.666 62.933 61.300 -0.055 0.000 1.363 185 I CB -2.218 35.759 38.000 -0.037 0.000 1.051 185 I HN 0.368 nan 8.210 nan 0.000 0.413 186 A N 1.081 123.894 122.820 -0.011 0.000 1.873 186 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 186 A C 2.447 180.040 177.584 0.014 0.000 1.193 186 A CA 2.664 54.707 52.037 0.009 0.000 0.629 186 A CB -0.873 18.137 19.000 0.017 0.000 0.826 186 A HN 0.459 nan 8.150 nan 0.000 0.447 187 A N -1.418 121.404 122.820 0.004 0.000 2.178 187 A HA 0.376 4.696 4.320 -0.000 0.000 0.211 187 A C 1.890 179.471 177.584 -0.005 0.000 1.157 187 A CA 0.563 52.605 52.037 0.009 0.000 0.780 187 A CB -0.290 18.714 19.000 0.007 0.000 0.828 187 A HN 0.437 nan 8.150 nan 0.000 0.476 188 L N -0.012 121.183 121.223 -0.046 0.000 2.492 188 L HA -0.049 4.291 4.340 -0.000 0.000 0.223 188 L C 2.502 179.356 176.870 -0.026 0.000 1.132 188 L CA 1.544 56.321 54.840 -0.105 0.000 0.850 188 L CB -0.171 41.721 42.059 -0.277 0.000 0.966 188 L HN 0.647 nan 8.230 nan 0.000 0.454 189 T N -5.158 109.400 114.554 0.007 0.000 3.034 189 T HA -0.000 4.350 4.350 -0.000 0.000 0.248 189 T C 1.762 176.502 174.700 0.065 0.000 1.040 189 T CA -0.106 62.022 62.100 0.047 0.000 1.107 189 T CB 0.085 68.973 68.868 0.033 0.000 0.932 189 T HN 0.058 nan 8.240 nan 0.000 0.474 190 K N 1.386 121.821 120.400 0.057 0.000 2.280 190 K HA 0.185 4.505 4.320 -0.000 0.000 0.202 190 K C 2.467 179.106 176.600 0.065 0.000 1.047 190 K CA 0.905 57.234 56.287 0.071 0.000 0.942 190 K CB -0.309 32.236 32.500 0.075 0.000 0.739 190 K HN 0.468 nan 8.250 nan 0.000 0.457 191 A N 1.892 124.752 122.820 0.066 0.000 1.821 191 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 191 A C 1.952 179.606 177.584 0.116 0.000 1.216 191 A CA 1.407 53.496 52.037 0.087 0.000 0.615 191 A CB -0.657 18.441 19.000 0.164 0.000 0.862 191 A HN 0.194 nan 8.150 nan 0.000 0.450 192 R N -0.190 120.421 120.500 0.185 0.000 2.165 192 R HA -0.264 4.076 4.340 -0.000 0.000 0.254 192 R C 2.324 178.712 176.300 0.148 0.000 1.153 192 R CA 1.737 57.940 56.100 0.172 0.000 0.971 192 R CB -0.807 29.599 30.300 0.176 0.000 0.878 192 R HN 0.561 nan 8.270 nan 0.000 0.449 193 A N 1.292 124.189 122.820 0.129 0.000 1.845 193 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 193 A C 2.239 179.973 177.584 0.251 0.000 1.195 193 A CA 1.619 53.737 52.037 0.136 0.000 0.616 193 A CB -0.754 18.293 19.000 0.079 0.000 0.832 193 A HN 0.420 nan 8.150 nan 0.000 0.443 194 A N -1.247 121.670 122.820 0.162 0.000 2.261 194 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 194 A C 1.622 178.987 177.584 -0.365 0.000 1.223 194 A CA 0.444 52.499 52.037 0.030 0.000 0.833 194 A CB -0.467 18.481 19.000 -0.087 0.000 0.830 194 A HN 0.458 nan 8.150 nan 0.000 0.483 195 L N -2.054 119.201 121.223 0.053 0.000 2.575 195 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 195 L C 2.169 179.287 176.870 0.414 0.000 1.075 195 L CA 0.969 55.859 54.840 0.083 0.000 0.867 195 L CB 0.081 42.176 42.059 0.060 0.000 1.097 195 L HN 0.321 nan 8.230 nan 0.000 0.485 196 T N -1.846 112.970 114.554 0.438 0.000 3.146 196 T HA 0.173 4.523 4.350 -0.000 0.000 0.235 196 T C 0.519 175.206 174.700 -0.022 0.000 0.985 196 T CA 0.240 62.482 62.100 0.238 0.000 1.265 196 T CB 0.478 69.409 68.868 0.105 0.000 0.946 196 T HN -0.131 nan 8.240 nan 0.000 0.418 197 K N 1.407 121.797 120.400 -0.017 0.000 2.690 197 K HA 0.431 4.751 4.320 -0.000 0.000 0.305 197 K C -0.971 175.599 176.600 -0.049 0.000 1.200 197 K CA -0.007 56.022 56.287 -0.430 0.000 1.071 197 K CB 1.608 33.823 32.500 -0.475 0.000 1.366 197 K HN 0.232 nan 8.250 nan 0.000 0.513 198 N N -0.074 118.759 118.700 0.222 0.000 2.783 198 N HA 0.276 5.016 4.740 -0.000 0.000 0.199 198 N C -1.533 173.985 175.510 0.013 0.000 1.727 198 N CA -0.275 52.748 53.050 -0.045 0.000 1.244 198 N CB 0.730 39.167 38.487 -0.084 0.000 2.281 198 N HN 0.160 nan 8.380 nan 0.000 0.554 199 Y N 1.514 121.946 120.300 0.220 0.000 2.555 199 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 199 Y C -0.640 175.282 175.900 0.036 0.000 0.984 199 Y CA -0.955 57.223 58.100 0.131 0.000 1.298 199 Y CB 0.804 39.313 38.460 0.081 0.000 1.094 199 Y HN 0.017 nan 8.280 nan 0.000 0.500 200 V N 5.604 125.598 119.914 0.132 0.000 2.811 200 V HA 0.034 4.154 4.120 -0.000 0.000 0.302 200 V C -1.257 174.839 176.094 0.002 0.000 1.063 200 V CA -1.049 61.215 62.300 -0.059 0.000 1.088 200 V CB 1.105 32.827 31.823 -0.169 0.000 0.982 200 V HN 0.491 nan 8.190 nan 0.000 0.485 201 P HA -0.166 nan 4.420 nan 0.000 0.218 201 P C 0.324 177.609 177.300 -0.024 0.000 1.154 201 P CA 1.695 64.772 63.100 -0.039 0.000 0.872 201 P CB 0.075 31.729 31.700 -0.076 0.000 0.790 202 A N -0.507 122.298 122.820 -0.025 0.000 2.363 202 A HA 0.540 4.860 4.320 -0.000 0.000 0.270 202 A C 0.328 177.937 177.584 0.041 0.000 1.121 202 A CA -0.149 51.891 52.037 0.005 0.000 0.800 202 A CB -0.063 18.942 19.000 0.008 0.000 1.052 202 A HN 0.192 nan 8.150 nan 0.000 0.493 203 A N 3.582 126.430 122.820 0.046 0.000 2.526 203 A HA 0.387 4.707 4.320 -0.000 0.000 0.267 203 A C -0.168 177.485 177.584 0.115 0.000 1.095 203 A CA 0.131 52.211 52.037 0.072 0.000 0.775 203 A CB -0.539 18.488 19.000 0.046 0.000 1.036 203 A HN 0.809 nan 8.150 nan 0.000 0.510 204 D N 0.594 121.102 120.400 0.179 0.000 2.385 204 D HA 0.373 5.013 4.640 -0.000 0.000 0.254 204 D C 0.563 176.993 176.300 0.217 0.000 1.053 204 D CA -0.484 53.649 54.000 0.221 0.000 0.992 204 D CB 0.643 41.652 40.800 0.349 0.000 1.145 204 D HN 0.578 nan 8.370 nan 0.000 0.523 205 R N 0.824 121.442 120.500 0.195 0.000 2.489 205 R HA 0.170 4.510 4.340 -0.000 0.000 0.287 205 R C -0.555 175.893 176.300 0.247 0.000 1.053 205 R CA -0.350 55.870 56.100 0.200 0.000 1.036 205 R CB 0.475 30.896 30.300 0.202 0.000 0.966 205 R HN 0.290 nan 8.270 nan 0.000 0.432 206 V N 6.863 126.914 119.914 0.228 0.000 2.485 206 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 206 V C -0.716 175.485 176.094 0.179 0.000 1.022 206 V CA 0.537 62.968 62.300 0.218 0.000 1.067 206 V CB -0.035 31.896 31.823 0.180 0.000 0.967 206 V HN 0.626 nan 8.190 nan 0.000 0.479 207 F N 6.191 126.125 119.950 -0.026 0.000 2.598 207 F HA 0.545 5.072 4.527 0.000 0.000 0.327 207 F C 0.075 175.857 175.800 -0.030 0.000 1.057 207 F CA -0.583 57.410 58.000 -0.011 0.000 0.957 207 F CB 1.694 40.671 39.000 -0.038 0.000 1.278 207 F HN 0.572 nan 8.300 nan 0.000 0.484 208 Y N 1.116 121.230 120.300 -0.310 0.000 2.976 208 Y HA 0.105 4.655 4.550 -0.000 0.000 0.214 208 Y C 1.362 177.347 175.900 0.141 0.000 0.927 208 Y CA 0.787 58.893 58.100 0.011 0.000 1.000 208 Y CB -0.597 37.802 38.460 -0.103 0.000 1.069 208 Y HN 0.669 nan 8.280 nan 0.000 0.462 209 C N 1.302 120.643 119.300 0.068 0.000 2.553 209 C HA 0.244 4.704 4.460 -0.000 0.000 0.345 209 C C -0.198 174.750 174.990 -0.070 0.000 1.369 209 C CA -1.372 57.364 59.018 -0.470 0.000 2.447 209 C CB -0.279 26.986 27.740 -0.793 0.000 2.358 209 C HN 0.637 nan 8.230 nan 0.000 0.676 210 D N 0.702 121.014 120.400 -0.146 0.000 2.382 210 D HA 0.260 4.900 4.640 -0.000 0.000 0.245 210 D C -2.705 173.569 176.300 -0.043 0.000 1.120 210 D CA -1.289 52.677 54.000 -0.058 0.000 0.890 210 D CB -0.317 40.454 40.800 -0.049 0.000 1.201 210 D HN 0.374 nan 8.370 nan 0.000 0.433 211 P HA -0.021 nan 4.420 nan 0.000 0.264 211 P C 0.075 177.328 177.300 -0.077 0.000 1.183 211 P CA 0.073 63.129 63.100 -0.074 0.000 0.763 211 P CB 0.596 32.243 31.700 -0.089 0.000 0.807 212 D N 0.771 121.109 120.400 -0.102 0.000 2.083 212 D HA -0.097 4.543 4.640 -0.000 0.000 0.225 212 D C 1.778 177.991 176.300 -0.144 0.000 0.974 212 D CA 1.285 55.210 54.000 -0.125 0.000 0.906 212 D CB -0.974 39.736 40.800 -0.150 0.000 1.028 212 D HN 0.272 nan 8.370 nan 0.000 0.446 213 S N -1.503 114.076 115.700 -0.202 0.000 2.458 213 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 213 S C -0.311 174.286 174.600 -0.004 0.000 1.019 213 S CA 0.185 58.304 58.200 -0.136 0.000 0.937 213 S CB -0.083 63.035 63.200 -0.138 0.000 0.788 213 S HN 0.387 nan 8.310 nan 0.000 0.511 214 Y N -2.141 118.105 120.300 -0.090 0.000 2.741 214 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 214 Y C -0.414 175.420 175.900 -0.110 0.000 1.226 214 Y CA -1.472 56.559 58.100 -0.114 0.000 1.072 214 Y CB 0.310 38.706 38.460 -0.108 0.000 1.331 214 Y HN -0.288 nan 8.280 nan 0.000 0.453 215 S N 1.286 116.976 115.700 -0.017 0.000 2.596 215 S HA 0.471 4.941 4.470 -0.000 0.000 0.298 215 S C 0.069 174.679 174.600 0.015 0.000 1.255 215 S CA 0.449 58.572 58.200 -0.128 0.000 1.083 215 S CB -0.448 62.368 63.200 -0.640 0.000 0.837 215 S HN 0.890 nan 8.310 nan 0.000 0.499 216 A N 3.532 126.410 122.820 0.096 0.000 2.344 216 A HA 0.733 5.053 4.320 -0.000 0.000 0.307 216 A C -0.082 177.622 177.584 0.200 0.000 1.151 216 A CA -0.890 51.209 52.037 0.104 0.000 0.842 216 A CB 0.565 19.555 19.000 -0.017 0.000 1.350 216 A HN 0.794 nan 8.150 nan 0.000 0.459 217 I N 0.874 121.503 120.570 0.098 0.000 2.692 217 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 217 I C 0.052 176.098 176.117 -0.118 0.000 1.159 217 I CA -0.412 60.883 61.300 -0.009 0.000 1.423 217 I CB 0.415 38.404 38.000 -0.019 0.000 1.380 217 I HN 0.591 nan 8.210 nan 0.000 0.580 218 L N 8.479 129.513 121.223 -0.315 0.000 2.462 218 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 218 L C -0.120 176.507 176.870 -0.406 0.000 1.166 218 L CA 0.151 54.658 54.840 -0.555 0.000 0.880 218 L CB 0.296 41.939 42.059 -0.692 0.000 1.142 218 L HN 0.798 nan 8.230 nan 0.000 0.473 219 A N 4.869 127.448 122.820 -0.402 0.000 2.350 219 A HA 0.819 5.139 4.320 -0.000 0.000 0.318 219 A C -0.307 177.324 177.584 0.078 0.000 1.132 219 A CA -0.311 51.714 52.037 -0.020 0.000 0.811 219 A CB 1.248 20.346 19.000 0.163 0.000 1.313 219 A HN 0.965 nan 8.150 nan 0.000 0.454 220 A N 0.338 123.195 122.820 0.061 0.000 2.440 220 A HA 0.569 4.889 4.320 -0.000 0.000 0.251 220 A C -0.528 177.125 177.584 0.116 0.000 1.089 220 A CA -0.037 52.042 52.037 0.069 0.000 0.779 220 A CB -0.415 18.601 19.000 0.027 0.000 1.022 220 A HN 0.744 nan 8.150 nan 0.000 0.492 221 L N 3.356 124.652 121.223 0.121 0.000 2.307 221 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 221 L C 1.574 178.485 176.870 0.070 0.000 1.023 221 L CA -0.428 54.474 54.840 0.104 0.000 0.810 221 L CB 1.175 43.314 42.059 0.134 0.000 1.231 221 L HN 0.890 nan 8.230 nan 0.000 0.423 222 M N 1.987 121.619 119.600 0.054 0.000 2.065 222 M HA 0.037 4.517 4.480 -0.000 0.000 0.259 222 M C -1.269 175.059 176.300 0.047 0.000 1.069 222 M CA 1.562 56.886 55.300 0.040 0.000 1.110 222 M CB -1.123 31.493 32.600 0.026 0.000 1.328 222 M HN 0.458 nan 8.290 nan 0.000 0.405 223 P HA 0.192 nan 4.420 nan 0.000 0.276 223 P C 0.159 177.499 177.300 0.065 0.000 1.252 223 P CA -0.257 62.884 63.100 0.068 0.000 0.802 223 P CB 0.230 31.988 31.700 0.097 0.000 1.035 224 N N -0.300 118.434 118.700 0.057 0.000 2.104 224 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 224 N C 0.773 176.322 175.510 0.065 0.000 1.024 224 N CA 1.134 54.216 53.050 0.053 0.000 0.853 224 N CB -0.776 37.737 38.487 0.043 0.000 1.008 224 N HN 0.495 nan 8.380 nan 0.000 0.424 225 A N 0.161 123.024 122.820 0.071 0.000 2.248 225 A HA 0.738 5.058 4.320 -0.000 0.000 0.316 225 A C -0.165 177.477 177.584 0.097 0.000 1.101 225 A CA -0.366 51.721 52.037 0.085 0.000 0.875 225 A CB 0.519 19.563 19.000 0.073 0.000 1.207 225 A HN 0.232 nan 8.150 nan 0.000 0.504 226 A N 0.858 123.749 122.820 0.117 0.000 2.409 226 A HA 0.530 4.850 4.320 -0.000 0.000 0.262 226 A C 0.148 177.767 177.584 0.058 0.000 1.113 226 A CA -0.107 51.998 52.037 0.113 0.000 0.790 226 A CB -0.314 18.781 19.000 0.158 0.000 1.046 226 A HN 0.867 nan 8.150 nan 0.000 0.496 227 N N -0.454 118.272 118.700 0.044 0.000 3.427 227 N HA 0.379 5.119 4.740 -0.000 0.000 0.364 227 N C 0.571 176.093 175.510 0.020 0.000 1.538 227 N CA -0.526 52.544 53.050 0.034 0.000 0.662 227 N CB -0.222 38.355 38.487 0.150 0.000 1.881 227 N HN 0.498 nan 8.380 nan 0.000 0.634 228 Y N 1.020 121.312 120.300 -0.013 0.000 2.265 228 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 228 Y C 2.099 177.983 175.900 -0.027 0.000 1.222 228 Y CA 1.721 59.811 58.100 -0.016 0.000 1.226 228 Y CB -0.734 37.717 38.460 -0.015 0.000 0.968 228 Y HN 0.531 nan 8.280 nan 0.000 0.540 229 A N 0.039 122.911 122.820 0.087 0.000 2.148 229 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 229 A C 2.448 180.027 177.584 -0.009 0.000 1.161 229 A CA 1.640 53.679 52.037 0.003 0.000 0.662 229 A CB -1.169 17.782 19.000 -0.082 0.000 0.799 229 A HN 0.496 nan 8.150 nan 0.000 0.466 230 A N -0.111 122.702 122.820 -0.011 0.000 1.849 230 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 230 A C 2.159 179.749 177.584 0.010 0.000 1.202 230 A CA 1.681 53.709 52.037 -0.015 0.000 0.629 230 A CB -0.720 18.253 19.000 -0.046 0.000 0.834 230 A HN 0.529 nan 8.150 nan 0.000 0.447 231 L N -0.897 120.336 121.223 0.016 0.000 2.046 231 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 231 L C 2.355 179.256 176.870 0.051 0.000 1.077 231 L CA 2.168 57.031 54.840 0.039 0.000 0.747 231 L CB -0.719 41.378 42.059 0.062 0.000 0.896 231 L HN 0.449 nan 8.230 nan 0.000 0.432 232 I N -0.096 120.506 120.570 0.052 0.000 2.830 232 I HA -0.199 3.971 4.170 -0.000 0.000 0.263 232 I C 2.013 178.147 176.117 0.029 0.000 1.230 232 I CA 0.858 62.182 61.300 0.040 0.000 1.480 232 I CB -0.262 37.757 38.000 0.032 0.000 1.095 232 I HN 0.218 nan 8.210 nan 0.000 0.455 233 D N 1.366 121.782 120.400 0.027 0.000 2.084 233 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 233 D C -0.725 175.614 176.300 0.064 0.000 0.981 233 D CA 1.661 55.674 54.000 0.021 0.000 0.841 233 D CB -1.525 39.275 40.800 0.001 0.000 0.997 233 D HN 0.256 nan 8.370 nan 0.000 0.454 234 P HA -0.034 nan 4.420 nan 0.000 0.242 234 P C 1.044 178.415 177.300 0.119 0.000 1.197 234 P CA 0.800 64.014 63.100 0.190 0.000 0.765 234 P CB 0.079 31.908 31.700 0.216 0.000 0.936 235 E N 0.804 121.050 120.200 0.076 0.000 2.170 235 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 235 E C 1.946 178.576 176.600 0.050 0.000 0.981 235 E CA 0.638 57.071 56.400 0.056 0.000 0.830 235 E CB 0.087 29.813 29.700 0.045 0.000 0.775 235 E HN -0.061 nan 8.360 nan 0.000 0.470 236 K N 0.211 120.638 120.400 0.046 0.000 2.211 236 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 236 K C 1.331 177.962 176.600 0.052 0.000 1.050 236 K CA 1.261 57.569 56.287 0.034 0.000 0.945 236 K CB -0.222 32.286 32.500 0.013 0.000 0.732 236 K HN 0.096 nan 8.250 nan 0.000 0.451 237 G N -0.290 108.565 108.800 0.091 0.000 3.474 237 G HA2 0.002 3.962 3.960 -0.000 0.000 0.269 237 G HA3 0.002 3.962 3.960 -0.000 0.000 0.269 237 G C 0.618 175.601 174.900 0.138 0.000 1.339 237 G CA 0.128 45.318 45.100 0.149 0.000 1.258 237 G HN 0.311 nan 8.290 nan 0.000 0.560 238 S N -0.096 115.653 115.700 0.082 0.000 2.526 238 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 238 S C 0.816 175.443 174.600 0.046 0.000 1.017 238 S CA -0.416 57.819 58.200 0.058 0.000 0.930 238 S CB -0.044 63.182 63.200 0.043 0.000 0.856 238 S HN 0.390 nan 8.310 nan 0.000 0.497 239 I N 1.109 121.706 120.570 0.045 0.000 2.331 239 I HA 0.653 4.823 4.170 -0.000 0.000 0.292 239 I C 0.796 176.936 176.117 0.038 0.000 0.998 239 I CA -0.769 60.552 61.300 0.035 0.000 1.267 239 I CB 1.346 39.362 38.000 0.027 0.000 1.386 239 I HN 0.239 nan 8.210 nan 0.000 0.476 240 R N 2.797 123.316 120.500 0.032 0.000 1.439 240 R HA -0.371 3.969 4.340 -0.000 0.000 0.054 240 R C 0.521 176.849 176.300 0.047 0.000 0.951 240 R CA 2.005 58.125 56.100 0.033 0.000 1.466 240 R CB -2.300 28.017 30.300 0.029 0.000 0.473 240 R HN 0.734 nan 8.270 nan 0.000 0.556 241 N N 1.475 120.213 118.700 0.063 0.000 2.293 241 N HA 0.044 4.784 4.740 -0.000 0.000 0.253 241 N C -0.417 175.160 175.510 0.112 0.000 1.248 241 N CA 0.922 54.034 53.050 0.104 0.000 0.845 241 N CB 0.563 39.121 38.487 0.118 0.000 1.073 241 N HN 0.309 nan 8.380 nan 0.000 0.464 242 V N 4.515 124.513 119.914 0.140 0.000 2.775 242 V HA 0.211 4.332 4.120 -0.000 0.000 0.299 242 V C 0.969 177.098 176.094 0.057 0.000 1.062 242 V CA -0.251 62.086 62.300 0.062 0.000 1.063 242 V CB 0.897 32.728 31.823 0.013 0.000 0.994 242 V HN 0.640 nan 8.190 nan 0.000 0.483 243 M N 1.689 121.233 119.600 -0.093 0.000 2.753 243 M HA 0.893 5.373 4.480 -0.000 0.000 0.299 243 M C 0.376 176.408 176.300 -0.447 0.000 1.219 243 M CA -0.203 55.014 55.300 -0.138 0.000 0.900 243 M CB 1.698 34.291 32.600 -0.012 0.000 1.628 243 M HN 0.946 nan 8.290 nan 0.000 0.502 244 G N 1.437 110.036 108.800 -0.335 0.000 2.799 244 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.271 244 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.271 244 G C -1.359 173.222 174.900 -0.532 0.000 1.067 244 G CA -0.665 44.245 45.100 -0.317 0.000 1.251 244 G HN 0.644 nan 8.290 nan 0.000 0.560 245 F N 0.084 120.034 119.950 0.001 0.000 2.495 245 F HA 0.545 5.072 4.527 -0.000 0.000 0.327 245 F C 0.654 176.453 175.800 -0.003 0.000 1.103 245 F CA -1.101 56.899 58.000 -0.000 0.000 0.949 245 F CB 1.724 40.725 39.000 0.002 0.000 1.142 245 F HN 0.164 nan 8.300 nan 0.000 0.457 246 E N 2.126 122.427 120.200 0.168 0.000 2.271 246 E HA 0.141 4.491 4.350 -0.000 0.000 0.255 246 E C -0.636 176.020 176.600 0.093 0.000 1.177 246 E CA -0.033 56.419 56.400 0.088 0.000 0.946 246 E CB 0.101 29.837 29.700 0.060 0.000 1.009 246 E HN 0.248 nan 8.360 nan 0.000 0.451 247 V N 4.543 124.502 119.914 0.074 0.000 2.421 247 V HA -0.015 4.105 4.120 -0.000 0.000 0.271 247 V C 0.239 176.361 176.094 0.046 0.000 1.031 247 V CA -0.352 61.982 62.300 0.056 0.000 1.032 247 V CB 1.043 32.894 31.823 0.047 0.000 1.009 247 V HN 0.415 nan 8.190 nan 0.000 0.477 248 V N 6.539 126.479 119.914 0.043 0.000 2.372 248 V HA 0.355 4.475 4.120 -0.000 0.000 0.261 248 V C 0.178 176.307 176.094 0.058 0.000 1.055 248 V CA 0.085 62.415 62.300 0.049 0.000 0.930 248 V CB 0.976 32.831 31.823 0.052 0.000 1.031 248 V HN 1.029 nan 8.190 nan 0.000 0.479 249 E N 4.609 124.855 120.200 0.077 0.000 2.227 249 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 249 E C -0.542 176.143 176.600 0.142 0.000 0.907 249 E CA -0.875 55.592 56.400 0.112 0.000 0.786 249 E CB 2.234 31.994 29.700 0.100 0.000 1.191 249 E HN 0.720 nan 8.360 nan 0.000 0.411 250 V N 2.243 122.285 119.914 0.213 0.000 2.811 250 V HA 0.198 4.318 4.120 -0.000 0.000 0.302 250 V C -1.707 174.489 176.094 0.170 0.000 1.063 250 V CA -1.082 61.357 62.300 0.232 0.000 1.088 250 V CB 0.689 32.716 31.823 0.341 0.000 0.982 250 V HN 0.776 nan 8.190 nan 0.000 0.485 251 P HA -0.203 nan 4.420 nan 0.000 0.216 251 P C 1.226 178.490 177.300 -0.059 0.000 1.153 251 P CA 2.217 65.288 63.100 -0.048 0.000 0.858 251 P CB -0.089 31.493 31.700 -0.197 0.000 0.789 252 H N -0.409 118.693 119.070 0.055 0.000 2.353 252 H HA -0.060 4.496 4.556 -0.000 0.000 0.298 252 H C 2.129 177.488 175.328 0.052 0.000 1.103 252 H CA 1.083 57.156 56.048 0.043 0.000 1.293 252 H CB -1.213 28.564 29.762 0.026 0.000 1.372 252 H HN 0.099 nan 8.280 nan 0.000 0.501 253 L N -0.262 121.084 121.223 0.204 0.000 2.418 253 L HA -0.060 4.280 4.340 -0.000 0.000 0.218 253 L C 1.936 178.873 176.870 0.112 0.000 1.125 253 L CA 0.730 55.663 54.840 0.155 0.000 0.835 253 L CB -0.110 42.066 42.059 0.195 0.000 0.953 253 L HN 0.325 nan 8.230 nan 0.000 0.454 254 T N -0.121 114.491 114.554 0.096 0.000 2.812 254 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 254 T C 2.014 176.748 174.700 0.057 0.000 1.042 254 T CA 1.294 63.438 62.100 0.073 0.000 1.140 254 T CB -0.063 68.843 68.868 0.064 0.000 0.870 254 T HN 0.417 nan 8.240 nan 0.000 0.445 255 A N 1.299 124.146 122.820 0.046 0.000 1.968 255 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 255 A C 2.592 180.204 177.584 0.045 0.000 1.169 255 A CA 1.497 53.556 52.037 0.037 0.000 0.638 255 A CB -1.211 17.802 19.000 0.022 0.000 0.812 255 A HN 0.490 nan 8.150 nan 0.000 0.446 256 G N -0.223 108.614 108.800 0.062 0.000 2.442 256 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.219 256 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.219 256 G C 1.494 176.426 174.900 0.053 0.000 1.141 256 G CA 1.260 46.397 45.100 0.062 0.000 0.763 256 G HN 0.655 nan 8.290 nan 0.000 0.554 257 G N 0.986 109.819 108.800 0.054 0.000 2.402 257 G HA2 0.088 4.048 3.960 -0.000 0.000 0.216 257 G HA3 0.088 4.048 3.960 -0.000 0.000 0.216 257 G C 1.950 176.867 174.900 0.029 0.000 1.162 257 G CA 1.302 46.426 45.100 0.039 0.000 0.777 257 G HN 0.651 nan 8.290 nan 0.000 0.539 258 A N 0.245 123.084 122.820 0.033 0.000 2.216 258 A HA 0.348 4.668 4.320 -0.000 0.000 0.214 258 A C 2.301 179.897 177.584 0.020 0.000 1.160 258 A CA 1.804 53.855 52.037 0.024 0.000 0.725 258 A CB -0.332 18.683 19.000 0.025 0.000 0.784 258 A HN 0.494 nan 8.150 nan 0.000 0.472 259 G N -2.172 106.643 108.800 0.025 0.000 2.763 259 G HA2 0.310 4.270 3.960 -0.000 0.000 0.205 259 G HA3 0.310 4.270 3.960 -0.000 0.000 0.205 259 G C 0.788 175.702 174.900 0.024 0.000 1.137 259 G CA 0.993 46.107 45.100 0.023 0.000 0.839 259 G HN 0.429 nan 8.290 nan 0.000 0.596 260 T N -0.144 114.429 114.554 0.030 0.000 2.844 260 T HA 0.597 4.947 4.350 -0.000 0.000 0.274 260 T C 0.091 174.814 174.700 0.039 0.000 0.991 260 T CA 0.155 62.275 62.100 0.034 0.000 0.983 260 T CB 0.974 69.865 68.868 0.039 0.000 1.310 260 T HN 0.468 nan 8.240 nan 0.000 0.596 261 A N 2.230 125.081 122.820 0.051 0.000 2.561 261 A HA 0.481 4.801 4.320 -0.000 0.000 0.251 261 A C 0.568 178.195 177.584 0.073 0.000 1.062 261 A CA 0.367 52.449 52.037 0.074 0.000 0.761 261 A CB -0.263 18.794 19.000 0.095 0.000 0.986 261 A HN 0.672 nan 8.150 nan 0.000 0.510 262 R N 1.256 121.779 120.500 0.039 0.000 3.270 262 R HA 0.307 4.647 4.340 -0.000 0.000 0.252 262 R C 0.913 177.066 176.300 -0.246 0.000 1.331 262 R CA -0.655 55.397 56.100 -0.080 0.000 1.028 262 R CB -0.234 30.018 30.300 -0.079 0.000 1.450 262 R HN 0.810 nan 8.270 nan 0.000 0.471 263 E N 0.504 120.431 120.200 -0.455 0.000 2.085 263 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 263 E C 0.414 176.921 176.600 -0.156 0.000 0.994 263 E CA 1.355 57.482 56.400 -0.455 0.000 0.801 263 E CB 0.004 29.476 29.700 -0.379 0.000 0.743 263 E HN 0.496 nan 8.360 nan 0.000 0.453 264 G N -0.260 108.468 108.800 -0.119 0.000 2.609 264 G HA2 0.168 4.128 3.960 -0.000 0.000 0.308 264 G HA3 0.168 4.128 3.960 -0.000 0.000 0.308 264 G C 0.224 175.107 174.900 -0.028 0.000 1.369 264 G CA -0.311 44.756 45.100 -0.055 0.000 0.958 264 G HN -0.070 nan 8.290 nan 0.000 0.499 265 T N 0.983 115.538 114.554 0.001 0.000 2.759 265 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 265 T C 1.492 176.195 174.700 0.006 0.000 1.042 265 T CA 2.030 64.138 62.100 0.013 0.000 1.140 265 T CB -0.434 68.448 68.868 0.023 0.000 0.864 265 T HN 0.754 nan 8.240 nan 0.000 0.455 266 T N -0.328 114.224 114.554 -0.002 0.000 2.795 266 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 266 T C 0.542 175.237 174.700 -0.009 0.000 0.980 266 T CA -0.113 61.985 62.100 -0.004 0.000 1.012 266 T CB 1.139 70.002 68.868 -0.008 0.000 0.936 266 T HN 0.734 nan 8.240 nan 0.000 0.457 267 G N 2.199 110.999 108.800 0.000 0.000 2.828 267 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.463 267 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.463 267 G C -0.136 174.776 174.900 0.019 0.000 1.394 267 G CA -0.344 44.764 45.100 0.013 0.000 0.862 267 G HN 0.822 nan 8.290 nan 0.000 0.540 268 Q N -0.024 119.806 119.800 0.049 0.000 2.798 268 Q HA 0.187 4.527 4.340 -0.000 0.000 0.439 268 Q C 2.527 178.517 176.000 -0.017 0.000 1.114 268 Q CA 1.031 56.855 55.803 0.035 0.000 0.485 268 Q CB -0.293 28.494 28.738 0.081 0.000 5.061 268 Q HN 0.562 nan 8.270 nan 0.000 0.311 269 K N -0.451 119.941 120.400 -0.014 0.000 2.103 269 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 269 K C 0.287 176.736 176.600 -0.252 0.000 1.052 269 K CA 1.056 57.269 56.287 -0.123 0.000 0.945 269 K CB -0.078 32.388 32.500 -0.057 0.000 0.722 269 K HN 0.306 nan 8.250 nan 0.000 0.443 270 H N -1.446 117.688 119.070 0.107 0.000 2.637 270 H HA 0.297 4.853 4.556 0.000 0.000 0.363 270 H C -1.210 174.220 175.328 0.171 0.000 1.131 270 H CA -0.967 55.190 56.048 0.182 0.000 1.183 270 H CB 1.613 31.620 29.762 0.409 0.000 1.637 270 H HN -0.296 nan 8.280 nan 0.000 0.531 271 V N 4.265 124.233 119.914 0.089 0.000 2.390 271 V HA 0.104 4.224 4.120 -0.000 0.000 0.260 271 V C -0.576 175.379 176.094 -0.231 0.000 1.043 271 V CA 0.569 62.840 62.300 -0.048 0.000 1.047 271 V CB -1.556 30.196 31.823 -0.118 0.000 1.066 271 V HN 0.482 nan 8.190 nan 0.000 0.481 272 F N 4.181 124.158 119.950 0.046 0.000 2.631 272 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 272 F C -2.210 173.601 175.800 0.020 0.000 1.097 272 F CA -2.129 55.891 58.000 0.032 0.000 0.952 272 F CB 1.995 41.016 39.000 0.034 0.000 1.307 272 F HN 0.288 nan 8.300 nan 0.000 0.450 273 P HA 0.368 nan 4.420 nan 0.000 0.271 273 P C -0.830 176.542 177.300 0.119 0.000 1.233 273 P CA -0.268 62.919 63.100 0.146 0.000 0.789 273 P CB 0.480 32.258 31.700 0.130 0.000 0.951 274 A N 1.476 124.336 122.820 0.066 0.000 2.251 274 A HA 0.207 4.527 4.320 -0.000 0.000 0.278 274 A C 0.413 178.015 177.584 0.030 0.000 1.206 274 A CA -0.290 51.772 52.037 0.041 0.000 0.822 274 A CB -0.840 18.168 19.000 0.014 0.000 1.187 274 A HN 0.647 nan 8.150 nan 0.000 0.504 275 N N -0.755 117.957 118.700 0.021 0.000 2.701 275 N HA -0.179 4.561 4.740 -0.000 0.000 0.257 275 N C -0.397 175.117 175.510 0.007 0.000 0.969 275 N CA 1.912 54.971 53.050 0.015 0.000 0.786 275 N CB -0.891 37.605 38.487 0.016 0.000 0.917 275 N HN 0.664 nan 8.380 nan 0.000 0.541 276 K N -1.466 118.930 120.400 -0.007 0.000 2.533 276 K HA 0.549 4.869 4.320 -0.000 0.000 0.272 276 K C -0.136 176.413 176.600 -0.085 0.000 0.985 276 K CA -0.593 55.677 56.287 -0.028 0.000 0.876 276 K CB 1.256 33.755 32.500 -0.001 0.000 1.452 276 K HN 0.060 nan 8.250 nan 0.000 0.439 277 G N 2.582 111.319 108.800 -0.105 0.000 2.690 277 G HA2 0.056 4.016 3.960 -0.000 0.000 0.294 277 G HA3 0.056 4.016 3.960 -0.000 0.000 0.294 277 G C 0.149 174.841 174.900 -0.347 0.000 0.793 277 G CA 0.158 45.158 45.100 -0.167 0.000 1.818 277 G HN 0.676 nan 8.290 nan 0.000 0.515 278 E N 2.135 122.051 120.200 -0.474 0.000 3.686 278 E HA 0.691 5.041 4.350 -0.000 0.000 0.357 278 E C 0.528 176.478 176.600 -1.083 0.000 0.562 278 E CA -0.605 55.156 56.400 -1.065 0.000 2.008 278 E CB 0.849 30.172 29.700 -0.627 0.000 2.161 278 E HN 0.391 nan 8.360 nan 0.000 0.464 279 G N 0.822 109.211 108.800 -0.685 0.000 2.684 279 G HA2 0.370 4.330 3.960 -0.000 0.000 0.289 279 G HA3 0.370 4.330 3.960 -0.000 0.000 0.289 279 G C -1.180 173.797 174.900 0.129 0.000 1.416 279 G CA -0.472 44.400 45.100 -0.380 0.000 1.235 279 G HN 0.475 nan 8.290 nan 0.000 0.576 280 N N -0.342 118.442 118.700 0.140 0.000 3.254 280 N HA 0.544 5.284 4.740 -0.000 0.000 0.344 280 N C 0.203 175.850 175.510 0.228 0.000 1.417 280 N CA -0.108 53.058 53.050 0.193 0.000 0.646 280 N CB -0.061 38.473 38.487 0.078 0.000 1.493 280 N HN 0.795 nan 8.380 nan 0.000 0.547 281 V N -0.903 119.074 119.914 0.105 0.000 2.508 281 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 281 V C 1.043 177.187 176.094 0.083 0.000 1.041 281 V CA -0.413 61.933 62.300 0.077 0.000 1.016 281 V CB -0.286 31.557 31.823 0.033 0.000 0.984 281 V HN 0.949 nan 8.190 nan 0.000 0.478 282 K N 1.551 122.009 120.400 0.097 0.000 3.086 282 K HA -0.238 4.082 4.320 -0.000 0.000 0.288 282 K C -0.135 176.472 176.600 0.013 0.000 1.127 282 K CA 1.508 57.831 56.287 0.059 0.000 0.854 282 K CB -1.888 30.627 32.500 0.026 0.000 1.213 282 K HN 0.924 nan 8.250 nan 0.000 0.456 283 V N -1.441 118.480 119.914 0.012 0.000 3.257 283 V HA 0.645 4.765 4.120 -0.000 0.000 0.313 283 V C -1.294 174.731 176.094 -0.115 0.000 1.630 283 V CA -0.316 61.945 62.300 -0.065 0.000 0.960 283 V CB 1.326 33.093 31.823 -0.093 0.000 1.001 283 V HN 0.436 nan 8.190 nan 0.000 0.485 284 A N 1.409 124.148 122.820 -0.135 0.000 2.303 284 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 284 A C -0.366 177.153 177.584 -0.110 0.000 1.149 284 A CA -0.249 51.675 52.037 -0.189 0.000 0.822 284 A CB 0.884 19.763 19.000 -0.202 0.000 1.131 284 A HN 0.680 nan 8.150 nan 0.000 0.493 285 K N 0.423 120.748 120.400 -0.124 0.000 2.098 285 K HA 0.350 4.670 4.320 -0.000 0.000 0.257 285 K C -1.317 175.256 176.600 -0.045 0.000 0.999 285 K CA -0.406 55.855 56.287 -0.045 0.000 0.924 285 K CB 0.771 33.267 32.500 -0.006 0.000 1.028 285 K HN 0.730 nan 8.250 nan 0.000 0.466 286 D N 1.048 121.448 120.400 0.000 0.000 2.505 286 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 286 D C -1.475 174.843 176.300 0.031 0.000 1.082 286 D CA -0.529 53.478 54.000 0.012 0.000 0.839 286 D CB 0.922 41.740 40.800 0.030 0.000 1.317 286 D HN 0.326 nan 8.370 nan 0.000 0.497 287 N N 2.660 121.378 118.700 0.030 0.000 2.479 287 N HA 0.438 5.178 4.740 -0.000 0.000 0.261 287 N C -1.047 174.493 175.510 0.050 0.000 0.979 287 N CA -0.437 52.641 53.050 0.047 0.000 0.930 287 N CB 1.668 40.180 38.487 0.041 0.000 1.172 287 N HN 0.333 nan 8.380 nan 0.000 0.499 288 V N 0.032 119.988 119.914 0.070 0.000 3.159 288 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 288 V C -0.418 175.737 176.094 0.102 0.000 1.190 288 V CA -0.995 61.349 62.300 0.073 0.000 1.037 288 V CB 1.996 33.858 31.823 0.066 0.000 1.060 288 V HN 0.337 nan 8.190 nan 0.000 0.437 289 I N 2.718 123.349 120.570 0.101 0.000 2.612 289 I HA 0.816 4.986 4.170 -0.000 0.000 0.295 289 I C 1.263 177.441 176.117 0.101 0.000 1.011 289 I CA 1.785 63.161 61.300 0.126 0.000 1.326 289 I CB 1.270 39.346 38.000 0.126 0.000 1.427 289 I HN 1.514 nan 8.210 nan 0.000 0.537 290 G N 5.717 114.580 108.800 0.106 0.000 2.729 290 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 290 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 290 G C -0.052 174.923 174.900 0.125 0.000 1.252 290 G CA -0.032 45.110 45.100 0.070 0.000 0.751 290 G HN 0.522 nan 8.290 nan 0.000 0.527 291 L N 2.598 123.895 121.223 0.123 0.000 2.282 291 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 291 L C 0.374 177.354 176.870 0.184 0.000 1.075 291 L CA -0.384 54.530 54.840 0.122 0.000 0.839 291 L CB -0.592 41.508 42.059 0.068 0.000 1.219 291 L HN 0.437 nan 8.230 nan 0.000 0.434 292 F N 2.443 122.446 119.950 0.090 0.000 2.432 292 F HA 0.600 5.127 4.527 -0.000 0.000 0.329 292 F C 0.134 176.005 175.800 0.118 0.000 1.076 292 F CA -1.176 56.886 58.000 0.103 0.000 1.018 292 F CB 0.995 40.055 39.000 0.101 0.000 1.201 292 F HN 0.310 nan 8.300 nan 0.000 0.489 293 M N 4.979 124.628 119.600 0.082 0.000 2.211 293 M HA 0.140 4.620 4.480 -0.000 0.000 0.356 293 M C -0.622 175.678 176.300 0.000 0.000 1.216 293 M CA 0.292 55.584 55.300 -0.014 0.000 1.134 293 M CB 0.421 33.063 32.600 0.071 0.000 1.564 293 M HN 1.139 nan 8.290 nan 0.000 0.463 294 H N 3.713 122.670 119.070 -0.190 0.000 4.939 294 H HA 0.339 4.895 4.556 -0.000 0.000 0.096 294 H C -0.596 174.701 175.328 -0.052 0.000 1.270 294 H CA -0.419 55.565 56.048 -0.107 0.000 0.659 294 H CB 1.076 30.704 29.762 -0.223 0.000 1.488 294 H HN 0.548 nan 8.280 nan 0.000 0.151 295 R N 1.547 121.758 120.500 -0.481 0.000 2.254 295 R HA 0.289 4.629 4.340 -0.000 0.000 0.318 295 R C -0.327 175.892 176.300 -0.135 0.000 1.031 295 R CA -0.097 55.808 56.100 -0.325 0.000 0.905 295 R CB 1.565 31.663 30.300 -0.337 0.000 1.050 295 R HN 0.236 nan 8.270 nan 0.000 0.456 296 S N 1.102 116.749 115.700 -0.089 0.000 2.587 296 S HA 0.349 4.819 4.470 -0.000 0.000 0.260 296 S C -0.105 174.470 174.600 -0.040 0.000 1.353 296 S CA -0.218 57.957 58.200 -0.042 0.000 0.995 296 S CB 0.621 63.815 63.200 -0.011 0.000 0.912 296 S HN 0.685 nan 8.310 nan 0.000 0.568 297 A N 0.898 123.708 122.820 -0.016 0.000 2.309 297 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 297 A C -0.322 177.232 177.584 -0.049 0.000 1.165 297 A CA -0.638 51.375 52.037 -0.040 0.000 0.821 297 A CB 0.321 19.309 19.000 -0.020 0.000 1.102 297 A HN 0.626 nan 8.150 nan 0.000 0.500 298 V N 2.739 122.536 119.914 -0.195 0.000 2.435 298 V HA 0.270 4.390 4.120 -0.000 0.000 0.263 298 V C 1.149 176.656 176.094 -0.977 0.000 1.087 298 V CA -0.082 61.937 62.300 -0.468 0.000 1.253 298 V CB 0.166 31.834 31.823 -0.259 0.000 1.462 298 V HN 1.073 nan 8.190 nan 0.000 0.547 299 G N 2.093 110.351 108.800 -0.904 0.000 2.595 299 G HA2 0.189 4.149 3.960 -0.000 0.000 0.287 299 G HA3 0.189 4.149 3.960 -0.000 0.000 0.287 299 G C 0.583 175.101 174.900 -0.637 0.000 0.660 299 G CA 0.589 45.364 45.100 -0.542 0.000 2.101 299 G HN 0.674 nan 8.290 nan 0.000 0.529 300 T N -0.804 113.439 114.554 -0.519 0.000 2.893 300 T HA 0.452 4.802 4.350 -0.000 0.000 0.324 300 T C 0.734 175.375 174.700 -0.098 0.000 1.082 300 T CA -0.268 61.672 62.100 -0.267 0.000 0.983 300 T CB 1.438 70.166 68.868 -0.233 0.000 1.005 300 T HN 0.647 nan 8.240 nan 0.000 0.475 301 V N 0.577 120.469 119.914 -0.035 0.000 3.426 301 V HA 0.283 4.403 4.120 -0.000 0.000 0.271 301 V C 1.518 177.613 176.094 0.001 0.000 1.530 301 V CA 0.149 62.450 62.300 0.001 0.000 1.021 301 V CB -0.370 31.496 31.823 0.071 0.000 0.824 301 V HN 0.690 nan 8.190 nan 0.000 0.432 302 K N 1.181 121.574 120.400 -0.012 0.000 2.189 302 K HA 0.310 4.630 4.320 -0.000 0.000 0.218 302 K C 1.937 178.523 176.600 -0.022 0.000 1.031 302 K CA 0.771 57.047 56.287 -0.019 0.000 0.962 302 K CB -0.945 31.542 32.500 -0.022 0.000 1.005 302 K HN 0.100 nan 8.250 nan 0.000 0.459 303 L N 2.061 123.263 121.223 -0.034 0.000 2.054 303 L HA -0.272 4.068 4.340 -0.000 0.000 0.220 303 L C 2.580 179.435 176.870 -0.026 0.000 1.081 303 L CA 2.197 57.008 54.840 -0.047 0.000 0.780 303 L CB -0.399 41.627 42.059 -0.056 0.000 0.893 303 L HN 0.420 nan 8.230 nan 0.000 0.438 304 R N -1.852 118.648 120.500 0.001 0.000 2.112 304 R HA 0.166 4.506 4.340 -0.000 0.000 0.216 304 R C -0.024 176.347 176.300 0.118 0.000 1.080 304 R CA 0.665 56.792 56.100 0.045 0.000 0.996 304 R CB -0.448 29.863 30.300 0.018 0.000 0.902 304 R HN 0.277 nan 8.270 nan 0.000 0.449 305 D N 0.513 120.957 120.400 0.073 0.000 2.252 305 D HA 0.524 5.164 4.640 -0.000 0.000 0.245 305 D C -1.540 174.800 176.300 0.065 0.000 1.009 305 D CA -0.435 53.617 54.000 0.087 0.000 0.870 305 D CB 2.145 42.976 40.800 0.052 0.000 1.251 305 D HN -0.013 nan 8.370 nan 0.000 0.460 306 L N 1.402 122.681 121.223 0.093 0.000 3.055 306 L HA 0.557 4.897 4.340 -0.000 0.000 0.261 306 L C -1.762 175.212 176.870 0.173 0.000 0.939 306 L CA -0.461 54.455 54.840 0.127 0.000 1.091 306 L CB 0.950 43.093 42.059 0.140 0.000 1.690 306 L HN 0.475 nan 8.230 nan 0.000 0.520 307 A N 4.848 127.664 122.820 -0.007 0.000 2.328 307 A HA 0.773 5.093 4.320 -0.000 0.000 0.284 307 A C -0.895 176.697 177.584 0.014 0.000 1.160 307 A CA -0.294 51.684 52.037 -0.098 0.000 0.818 307 A CB 0.303 19.002 19.000 -0.503 0.000 1.087 307 A HN 0.624 nan 8.150 nan 0.000 0.504 308 L N 1.798 122.996 121.223 -0.041 0.000 2.344 308 L HA 0.745 5.085 4.340 -0.000 0.000 0.272 308 L C 0.231 177.120 176.870 0.032 0.000 1.035 308 L CA -0.135 54.684 54.840 -0.034 0.000 0.807 308 L CB 1.283 43.198 42.059 -0.240 0.000 1.237 308 L HN 0.886 nan 8.230 nan 0.000 0.442 309 E N 1.094 121.327 120.200 0.053 0.000 2.830 309 E HA 0.186 4.536 4.350 -0.000 0.000 0.333 309 E C -0.307 176.336 176.600 0.072 0.000 0.974 309 E CA -0.769 55.669 56.400 0.064 0.000 0.819 309 E CB 0.884 30.645 29.700 0.101 0.000 1.293 309 E HN 0.441 nan 8.360 nan 0.000 0.419 310 R N 2.597 123.144 120.500 0.079 0.000 2.073 310 R HA 0.171 4.511 4.340 -0.000 0.000 0.229 310 R C 0.005 176.343 176.300 0.064 0.000 1.120 310 R CA 1.954 58.117 56.100 0.104 0.000 0.967 310 R CB 0.008 30.410 30.300 0.170 0.000 0.862 310 R HN 0.672 nan 8.270 nan 0.000 0.436 311 A N 0.170 123.020 122.820 0.051 0.000 2.529 311 A HA 0.497 4.817 4.320 -0.000 0.000 0.296 311 A C -1.041 176.556 177.584 0.022 0.000 1.205 311 A CA -0.787 51.270 52.037 0.033 0.000 0.671 311 A CB 0.654 19.671 19.000 0.029 0.000 1.301 311 A HN 0.373 nan 8.150 nan 0.000 0.450 312 R N 0.424 120.926 120.500 0.004 0.000 2.893 312 R HA 0.317 4.657 4.340 -0.000 0.000 0.279 312 R C 0.497 176.795 176.300 -0.005 0.000 1.076 312 R CA -0.237 55.852 56.100 -0.017 0.000 1.203 312 R CB 0.273 30.553 30.300 -0.032 0.000 1.137 312 R HN 0.723 nan 8.270 nan 0.000 0.541 313 R N 0.756 121.249 120.500 -0.013 0.000 2.526 313 R HA -0.088 4.252 4.340 -0.000 0.000 0.319 313 R C -0.755 175.554 176.300 0.015 0.000 0.888 313 R CA 0.725 56.824 56.100 -0.000 0.000 1.127 313 R CB -0.071 30.227 30.300 -0.003 0.000 0.888 313 R HN 0.712 nan 8.270 nan 0.000 0.410 314 A N 5.181 128.017 122.820 0.026 0.000 2.484 314 A HA 0.033 4.353 4.320 -0.000 0.000 0.268 314 A C -0.050 177.580 177.584 0.076 0.000 1.114 314 A CA -0.255 51.812 52.037 0.049 0.000 0.780 314 A CB -0.351 18.678 19.000 0.048 0.000 1.061 314 A HN 0.909 nan 8.150 nan 0.000 0.505 315 N N 1.797 120.543 118.700 0.077 0.000 2.521 315 N HA 0.361 5.101 4.740 -0.000 0.000 0.236 315 N C -1.004 174.586 175.510 0.132 0.000 1.067 315 N CA -0.326 52.773 53.050 0.081 0.000 0.939 315 N CB 0.444 38.953 38.487 0.037 0.000 1.201 315 N HN 0.426 nan 8.380 nan 0.000 0.511 316 F N 2.220 122.174 119.950 0.006 0.000 2.313 316 F HA 0.237 4.764 4.527 -0.000 0.000 0.369 316 F C 0.065 175.872 175.800 0.012 0.000 1.109 316 F CA -0.842 57.162 58.000 0.008 0.000 1.132 316 F CB 0.945 39.949 39.000 0.007 0.000 1.291 316 F HN 0.498 nan 8.300 nan 0.000 0.496 317 Q N 5.247 124.793 119.800 -0.422 0.000 2.337 317 Q HA 0.582 4.922 4.340 -0.000 0.000 0.255 317 Q C -1.032 174.611 176.000 -0.596 0.000 0.997 317 Q CA -0.612 54.976 55.803 -0.359 0.000 0.925 317 Q CB 0.972 29.593 28.738 -0.195 0.000 1.212 317 Q HN 0.790 nan 8.270 nan 0.000 0.436 318 A N 4.258 126.825 122.820 -0.420 0.000 2.249 318 A HA 0.257 4.577 4.320 -0.000 0.000 0.314 318 A C -0.298 177.226 177.584 -0.100 0.000 1.290 318 A CA -0.641 51.222 52.037 -0.290 0.000 0.893 318 A CB 0.588 19.548 19.000 -0.067 0.000 1.165 318 A HN 0.838 nan 8.150 nan 0.000 0.530 319 D N 1.545 121.900 120.400 -0.075 0.000 2.339 319 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 319 D C 0.110 176.444 176.300 0.057 0.000 1.050 319 D CA 0.850 54.852 54.000 0.004 0.000 0.856 319 D CB 0.460 41.261 40.800 0.001 0.000 0.922 319 D HN 0.710 nan 8.370 nan 0.000 0.518 320 Q N 0.730 120.551 119.800 0.035 0.000 2.901 320 Q HA 0.382 4.722 4.340 -0.000 0.000 0.265 320 Q C -0.631 175.406 176.000 0.062 0.000 1.263 320 Q CA -0.121 55.710 55.803 0.047 0.000 1.088 320 Q CB 0.672 29.427 28.738 0.028 0.000 1.339 320 Q HN 0.084 nan 8.270 nan 0.000 0.546 321 I N -0.196 120.431 120.570 0.096 0.000 2.689 321 I HA 0.159 4.329 4.170 -0.000 0.000 0.299 321 I C 0.869 177.076 176.117 0.150 0.000 1.059 321 I CA -0.645 60.711 61.300 0.093 0.000 1.055 321 I CB 1.474 39.520 38.000 0.077 0.000 1.243 321 I HN 0.243 nan 8.210 nan 0.000 0.425 322 I N 3.625 124.262 120.570 0.112 0.000 2.381 322 I HA -0.291 3.879 4.170 -0.000 0.000 0.255 322 I C 1.884 178.143 176.117 0.238 0.000 1.140 322 I CA 2.264 63.655 61.300 0.151 0.000 1.404 322 I CB 0.035 38.083 38.000 0.080 0.000 1.075 322 I HN 0.742 nan 8.210 nan 0.000 0.433 323 A N -1.613 121.296 122.820 0.148 0.000 2.192 323 A HA 0.140 4.460 4.320 -0.000 0.000 0.208 323 A C 2.010 179.617 177.584 0.039 0.000 1.220 323 A CA 0.079 52.159 52.037 0.071 0.000 0.900 323 A CB -0.115 18.895 19.000 0.017 0.000 0.937 323 A HN 0.219 nan 8.150 nan 0.000 0.487 324 K N -0.521 119.937 120.400 0.097 0.000 2.228 324 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 324 K C 1.579 178.237 176.600 0.096 0.000 1.051 324 K CA 1.387 57.727 56.287 0.089 0.000 0.960 324 K CB -0.469 32.088 32.500 0.094 0.000 0.743 324 K HN 0.760 nan 8.250 nan 0.000 0.458 325 Y N -1.163 119.150 120.300 0.021 0.000 2.220 325 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 325 Y C 1.916 177.825 175.900 0.016 0.000 1.129 325 Y CA 0.944 59.053 58.100 0.015 0.000 1.161 325 Y CB -0.782 37.683 38.460 0.009 0.000 0.997 325 Y HN -0.071 nan 8.280 nan 0.000 0.522 326 A N 1.108 123.344 122.820 -0.973 0.000 1.930 326 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 326 A C 2.222 179.629 177.584 -0.295 0.000 1.176 326 A CA 1.649 53.229 52.037 -0.763 0.000 0.632 326 A CB -0.763 17.733 19.000 -0.840 0.000 0.819 326 A HN 0.591 nan 8.150 nan 0.000 0.445 327 M N -1.564 117.923 119.600 -0.188 0.000 2.319 327 M HA 0.089 4.569 4.480 -0.000 0.000 0.265 327 M C 1.664 177.947 176.300 -0.028 0.000 1.068 327 M CA 1.137 56.401 55.300 -0.060 0.000 1.118 327 M CB -0.077 32.537 32.600 0.023 0.000 1.395 327 M HN 0.634 nan 8.290 nan 0.000 0.435 328 G N -0.571 108.214 108.800 -0.025 0.000 2.179 328 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 328 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 328 G C 0.160 175.068 174.900 0.014 0.000 0.977 328 G CA 0.010 45.105 45.100 -0.008 0.000 0.641 328 G HN 0.547 nan 8.290 nan 0.000 0.533 329 H N 1.511 120.562 119.070 -0.031 0.000 3.001 329 H HA 0.381 4.937 4.556 -0.000 0.000 0.334 329 H C 1.149 176.468 175.328 -0.015 0.000 1.034 329 H CA 1.467 57.502 56.048 -0.022 0.000 1.420 329 H CB 0.660 30.410 29.762 -0.020 0.000 1.405 329 H HN 0.437 nan 8.280 nan 0.000 0.593 330 G N 1.539 110.416 108.800 0.129 0.000 2.400 330 G HA2 0.389 4.349 3.960 -0.000 0.000 0.301 330 G HA3 0.389 4.349 3.960 -0.000 0.000 0.301 330 G C 0.401 175.371 174.900 0.118 0.000 1.154 330 G CA -0.142 45.004 45.100 0.077 0.000 0.852 330 G HN 0.663 nan 8.290 nan 0.000 0.511 331 G N 0.841 109.666 108.800 0.042 0.000 4.637 331 G HA2 0.360 4.320 3.960 -0.000 0.000 0.308 331 G HA3 0.360 4.320 3.960 -0.000 0.000 0.308 331 G C 0.052 174.956 174.900 0.008 0.000 1.377 331 G CA -0.459 44.663 45.100 0.037 0.000 1.176 331 G HN 0.565 nan 8.290 nan 0.000 0.601 332 L N 1.318 122.545 121.223 0.006 0.000 2.699 332 L HA 0.265 4.605 4.340 -0.000 0.000 0.283 332 L C 0.880 177.771 176.870 0.035 0.000 1.166 332 L CA -0.175 54.663 54.840 -0.004 0.000 1.043 332 L CB -0.311 41.745 42.059 -0.004 0.000 1.369 332 L HN 0.294 nan 8.230 nan 0.000 0.462 333 R N 6.539 127.081 120.500 0.069 0.000 2.204 333 R HA 0.432 4.772 4.340 -0.000 0.000 0.341 333 R C -2.423 173.934 176.300 0.096 0.000 1.035 333 R CA -1.812 54.347 56.100 0.098 0.000 0.887 333 R CB 0.719 31.108 30.300 0.148 0.000 1.114 333 R HN 0.369 nan 8.270 nan 0.000 0.473 334 P HA -0.034 nan 4.420 nan 0.000 0.263 334 P C -1.319 176.008 177.300 0.045 0.000 1.195 334 P CA 0.516 63.645 63.100 0.049 0.000 0.762 334 P CB 0.634 32.355 31.700 0.034 0.000 0.799 335 E N 2.167 122.391 120.200 0.040 0.000 2.316 335 E HA 0.358 4.708 4.350 -0.000 0.000 0.254 335 E C -0.412 176.192 176.600 0.007 0.000 0.902 335 E CA -0.891 55.520 56.400 0.018 0.000 0.801 335 E CB 1.430 31.137 29.700 0.011 0.000 1.270 335 E HN 0.313 nan 8.360 nan 0.000 0.414 336 A N 3.102 125.921 122.820 -0.002 0.000 3.093 336 A HA 0.227 4.547 4.320 -0.000 0.000 0.287 336 A C 0.792 178.364 177.584 -0.020 0.000 1.952 336 A CA 0.337 52.369 52.037 -0.009 0.000 1.421 336 A CB -0.789 18.203 19.000 -0.012 0.000 0.943 336 A HN 0.622 nan 8.150 nan 0.000 0.599 337 A N 1.650 124.465 122.820 -0.009 0.000 2.507 337 A HA 0.530 4.850 4.320 -0.000 0.000 0.235 337 A C 1.571 179.149 177.584 -0.010 0.000 1.070 337 A CA 0.796 52.828 52.037 -0.008 0.000 0.768 337 A CB -0.424 18.584 19.000 0.012 0.000 1.011 337 A HN 2.694 nan 8.150 nan 0.000 0.502 338 G N 0.085 108.876 108.800 -0.014 0.000 2.528 338 G HA2 0.364 4.324 3.960 -0.000 0.000 0.262 338 G HA3 0.364 4.324 3.960 -0.000 0.000 0.262 338 G C 0.341 175.188 174.900 -0.088 0.000 1.200 338 G CA 1.023 46.104 45.100 -0.031 0.000 0.951 338 G HN 2.748 nan 8.290 nan 0.000 0.566 339 A N -3.104 119.643 122.820 -0.122 0.000 2.806 339 A HA 0.994 5.314 4.320 -0.000 0.000 0.310 339 A C -0.644 176.823 177.584 -0.196 0.000 1.169 339 A CA 0.762 52.690 52.037 -0.181 0.000 0.621 339 A CB 1.070 19.907 19.000 -0.272 0.000 1.412 339 A HN 2.503 nan 8.150 nan 0.000 0.576 340 V N 0.181 119.932 119.914 -0.272 0.000 2.770 340 V HA 0.569 4.689 4.120 -0.000 0.000 0.280 340 V C -1.926 173.942 176.094 -0.377 0.000 1.189 340 V CA -0.129 62.023 62.300 -0.246 0.000 0.932 340 V CB 0.946 32.695 31.823 -0.123 0.000 1.065 340 V HN 1.560 nan 8.190 nan 0.000 0.462 341 V N 6.083 125.746 119.914 -0.418 0.000 3.087 341 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 341 V C -0.656 175.231 176.094 -0.345 0.000 1.187 341 V CA -0.852 61.159 62.300 -0.481 0.000 0.999 341 V CB 2.044 33.725 31.823 -0.238 0.000 1.049 341 V HN 0.769 nan 8.190 nan 0.000 0.431 342 F N 0.617 120.615 119.950 0.079 0.000 2.425 342 F HA 0.752 5.279 4.527 0.000 0.000 0.331 342 F C 0.910 176.747 175.800 0.062 0.000 1.085 342 F CA -0.811 57.222 58.000 0.056 0.000 1.028 342 F CB 1.149 40.145 39.000 -0.006 0.000 1.177 342 F HN 0.303 nan 8.300 nan 0.000 0.487 343 K N 0.732 121.252 120.400 0.200 0.000 2.141 343 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 343 K C -0.256 176.369 176.600 0.041 0.000 1.045 343 K CA 0.616 56.955 56.287 0.087 0.000 0.971 343 K CB 0.214 32.713 32.500 -0.001 0.000 0.795 343 K HN 0.415 nan 8.250 nan 0.000 0.459 344 V N 2.426 122.340 119.914 -0.000 0.000 2.448 344 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 344 V C -0.221 175.823 176.094 -0.084 0.000 1.025 344 V CA -0.976 61.264 62.300 -0.100 0.000 0.859 344 V CB 1.547 33.213 31.823 -0.261 0.000 0.988 344 V HN 0.152 nan 8.190 nan 0.000 0.431 345 E N 0.000 120.115 120.200 -0.142 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.202 56.400 -0.330 0.000 0.976 345 E CB 0.000 29.463 29.700 -0.395 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440