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 1g6w_1_C DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELDTENA AAYSAGTTPM SQSRFFDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.637 174.600 0.062 0.000 1.055 100 S CA 0.000 58.222 58.200 0.037 0.000 1.107 100 S CB 0.000 63.213 63.200 0.022 0.000 0.593 101 R N 0.652 121.198 120.500 0.075 0.000 2.194 101 R HA 0.355 4.690 4.340 -0.009 0.000 0.194 101 R C 1.274 177.687 176.300 0.188 0.000 0.985 101 R CA 0.408 56.569 56.100 0.101 0.000 1.104 101 R CB -0.123 30.215 30.300 0.062 0.000 1.092 101 R HN 0.211 nan 8.270 nan 0.000 0.555 102 I N 1.216 121.906 120.570 0.200 0.000 2.406 102 I HA -0.064 4.101 4.170 -0.009 0.000 0.249 102 I C 1.915 178.324 176.117 0.487 0.000 1.122 102 I CA 1.388 62.917 61.300 0.382 0.000 1.431 102 I CB -0.275 37.869 38.000 0.241 0.000 1.087 102 I HN 0.111 nan 8.210 nan 0.000 0.424 103 T N 0.406 115.106 114.554 0.243 0.000 2.788 103 T HA -0.232 4.112 4.350 -0.009 0.000 0.268 103 T C 1.979 176.819 174.700 0.234 0.000 1.044 103 T CA 1.377 63.594 62.100 0.194 0.000 1.139 103 T CB -0.132 68.784 68.868 0.080 0.000 0.867 103 T HN 0.289 nan 8.240 nan 0.000 0.454 104 K N 0.255 120.781 120.400 0.211 0.000 1.985 104 K HA -0.105 4.210 4.320 -0.009 0.000 0.210 104 K C 2.093 178.801 176.600 0.180 0.000 1.047 104 K CA 1.380 57.762 56.287 0.158 0.000 0.932 104 K CB -0.381 32.197 32.500 0.131 0.000 0.716 104 K HN 0.311 nan 8.250 nan 0.000 0.439 105 F N 1.050 121.085 119.950 0.141 0.000 2.087 105 F HA -0.228 4.293 4.527 -0.009 0.000 0.299 105 F C 1.446 177.265 175.800 0.031 0.000 1.100 105 F CA 1.574 59.616 58.000 0.071 0.000 1.226 105 F CB -0.502 38.551 39.000 0.087 0.000 0.983 105 F HN -0.000 nan 8.300 nan 0.000 0.479 106 F N 0.333 120.258 119.950 -0.043 0.000 2.788 106 F HA -0.043 4.479 4.527 -0.009 0.000 0.300 106 F C 1.640 177.344 175.800 -0.160 0.000 1.229 106 F CA 0.511 58.420 58.000 -0.152 0.000 1.446 106 F CB -0.346 38.704 39.000 0.084 0.000 1.118 106 F HN 0.164 nan 8.300 nan 0.000 0.579 107 Q N -0.864 118.905 119.800 -0.052 0.000 2.211 107 Q HA 0.141 4.476 4.340 -0.009 0.000 0.242 107 Q C 0.524 176.450 176.000 -0.123 0.000 0.825 107 Q CA 0.303 56.077 55.803 -0.048 0.000 0.951 107 Q CB 0.502 29.246 28.738 0.009 0.000 1.130 107 Q HN 0.453 nan 8.270 nan 0.000 0.496 108 E N 0.797 120.867 120.200 -0.217 0.000 2.869 108 E HA 0.176 4.521 4.350 -0.009 0.000 0.207 108 E C -0.419 175.956 176.600 -0.376 0.000 0.986 108 E CA -0.118 56.152 56.400 -0.218 0.000 1.131 108 E CB 0.739 30.367 29.700 -0.119 0.000 1.098 108 E HN 0.208 nan 8.360 nan 0.000 0.459 109 Q N 2.590 122.080 119.800 -0.517 0.000 2.364 109 Q HA 0.132 4.467 4.340 -0.009 0.000 0.267 109 Q C -1.942 173.762 176.000 -0.493 0.000 0.999 109 Q CA -1.222 54.181 55.803 -0.666 0.000 0.886 109 Q CB 0.542 28.914 28.738 -0.611 0.000 1.243 109 Q HN 0.135 nan 8.270 nan 0.000 0.415 110 P HA 0.058 nan 4.420 nan 0.000 0.278 110 P C -0.170 176.889 177.300 -0.403 0.000 1.258 110 P CA -0.361 62.481 63.100 -0.429 0.000 0.811 110 P CB 0.966 32.451 31.700 -0.359 0.000 1.063 111 L N -0.436 120.662 121.223 -0.208 0.000 2.307 111 L HA 0.161 4.495 4.340 -0.009 0.000 0.211 111 L C 1.199 178.026 176.870 -0.072 0.000 1.099 111 L CA 1.550 56.319 54.840 -0.119 0.000 0.816 111 L CB -0.555 41.455 42.059 -0.083 0.000 0.952 111 L HN 0.369 nan 8.230 nan 0.000 0.455 112 E N -1.577 118.576 120.200 -0.078 0.000 2.316 112 E HA 0.592 4.937 4.350 -0.009 0.000 0.258 112 E C 0.244 176.829 176.600 -0.025 0.000 0.952 112 E CA 0.036 56.405 56.400 -0.052 0.000 0.818 112 E CB 1.268 30.953 29.700 -0.026 0.000 1.260 112 E HN 0.058 nan 8.360 nan 0.000 0.416 113 G N -0.041 108.700 108.800 -0.100 0.000 2.584 113 G HA2 -0.227 3.727 3.960 -0.009 0.000 0.229 113 G HA3 -0.227 3.727 3.960 -0.009 0.000 0.229 113 G C -1.364 173.317 174.900 -0.366 0.000 1.320 113 G CA -0.310 44.754 45.100 -0.061 0.000 0.891 113 G HN 0.350 nan 8.290 nan 0.000 0.573 114 Y N -0.885 119.539 120.300 0.207 0.000 2.534 114 Y HA 0.683 5.227 4.550 -0.009 0.000 0.345 114 Y C 0.417 176.407 175.900 0.150 0.000 1.031 114 Y CA -0.405 57.739 58.100 0.073 0.000 1.022 114 Y CB 2.479 40.952 38.460 0.021 0.000 1.292 114 Y HN 0.643 nan 8.280 nan 0.000 0.459 115 T N 3.873 118.515 114.554 0.147 0.000 2.841 115 T HA 0.456 4.801 4.350 -0.009 0.000 0.285 115 T C -1.289 173.368 174.700 -0.071 0.000 0.991 115 T CA -0.575 61.563 62.100 0.062 0.000 0.966 115 T CB 0.804 69.753 68.868 0.134 0.000 0.962 115 T HN 0.507 nan 8.240 nan 0.000 0.438 116 L N 4.459 125.590 121.223 -0.153 0.000 2.280 116 L HA 0.593 4.928 4.340 -0.009 0.000 0.287 116 L C -1.319 175.351 176.870 -0.333 0.000 1.023 116 L CA -0.814 53.946 54.840 -0.133 0.000 0.819 116 L CB 0.369 42.387 42.059 -0.068 0.000 1.212 116 L HN 0.585 nan 8.230 nan 0.000 0.420 117 F N 3.893 123.825 119.950 -0.029 0.000 2.411 117 F HA 0.439 4.961 4.527 -0.010 0.000 0.350 117 F C 0.668 176.456 175.800 -0.021 0.000 1.114 117 F CA 0.311 58.290 58.000 -0.036 0.000 1.135 117 F CB 1.783 40.919 39.000 0.228 0.000 1.120 117 F HN 0.480 nan 8.300 nan 0.000 0.495 118 S N 2.239 117.941 115.700 0.003 0.000 3.070 118 S HA 0.527 4.991 4.470 -0.009 0.000 0.320 118 S C -1.944 172.790 174.600 0.222 0.000 1.215 118 S CA -0.544 57.692 58.200 0.060 0.000 0.956 118 S CB 1.269 64.407 63.200 -0.103 0.000 1.337 118 S HN 0.771 nan 8.310 nan 0.000 0.639 119 H N -0.160 119.017 119.070 0.178 0.000 3.087 119 H HA 0.434 4.985 4.556 -0.009 0.000 0.348 119 H C 0.735 176.149 175.328 0.145 0.000 1.092 119 H CA -0.680 55.541 56.048 0.288 0.000 1.285 119 H CB 1.107 30.982 29.762 0.188 0.000 1.875 119 H HN 0.601 nan 8.280 nan 0.000 0.512 120 R N 1.460 122.229 120.500 0.447 0.000 2.154 120 R HA -0.107 4.228 4.340 -0.009 0.000 0.248 120 R C 0.708 176.890 176.300 -0.197 0.000 1.155 120 R CA 1.818 57.901 56.100 -0.028 0.000 0.979 120 R CB -0.092 30.091 30.300 -0.195 0.000 0.869 120 R HN 0.282 nan 8.270 nan 0.000 0.452 121 S N -0.331 115.162 115.700 -0.344 0.000 2.583 121 S HA 0.306 4.771 4.470 -0.009 0.000 0.239 121 S C -0.016 174.316 174.600 -0.446 0.000 0.966 121 S CA -0.349 57.615 58.200 -0.392 0.000 0.973 121 S CB 1.263 64.201 63.200 -0.437 0.000 0.794 121 S HN 0.316 nan 8.310 nan 0.000 0.463 122 A N 2.570 125.111 122.820 -0.465 0.000 2.280 122 A HA 0.618 4.933 4.320 -0.009 0.000 0.320 122 A C -1.836 175.461 177.584 -0.478 0.000 1.366 122 A CA -1.708 50.092 52.037 -0.395 0.000 0.938 122 A CB 0.644 19.517 19.000 -0.212 0.000 1.157 122 A HN 0.068 nan 8.150 nan 0.000 0.536 123 P HA -0.168 nan 4.420 nan 0.000 0.216 123 P C 1.096 178.207 177.300 -0.315 0.000 1.153 123 P CA 1.232 63.949 63.100 -0.639 0.000 0.858 123 P CB 0.220 30.880 31.700 -1.733 0.000 0.789 124 N N -0.729 117.901 118.700 -0.117 0.000 2.272 124 N HA -0.096 4.639 4.740 -0.009 0.000 0.185 124 N C 1.921 177.443 175.510 0.020 0.000 1.014 124 N CA 1.598 54.713 53.050 0.109 0.000 0.870 124 N CB -1.075 37.542 38.487 0.217 0.000 0.975 124 N HN 0.191 nan 8.380 nan 0.000 0.433 125 G N 0.193 108.944 108.800 -0.082 0.000 2.414 125 G HA2 -0.184 3.771 3.960 -0.009 0.000 0.215 125 G HA3 -0.184 3.771 3.960 -0.009 0.000 0.215 125 G C 1.183 176.063 174.900 -0.033 0.000 1.188 125 G CA 0.209 45.253 45.100 -0.094 0.000 0.783 125 G HN 0.153 nan 8.290 nan 0.000 0.537 126 F N 1.304 121.240 119.950 -0.023 0.000 2.161 126 F HA 0.004 4.526 4.527 -0.010 0.000 0.300 126 F C 2.494 178.266 175.800 -0.047 0.000 1.089 126 F CA 1.149 59.132 58.000 -0.029 0.000 1.282 126 F CB -0.461 38.505 39.000 -0.057 0.000 1.010 126 F HN 0.129 nan 8.300 nan 0.000 0.485 127 K N 0.379 120.864 120.400 0.141 0.000 2.032 127 K HA -0.158 4.157 4.320 -0.009 0.000 0.209 127 K C 2.017 178.623 176.600 0.010 0.000 1.048 127 K CA 1.628 57.960 56.287 0.075 0.000 0.927 127 K CB -0.261 32.297 32.500 0.096 0.000 0.712 127 K HN 0.115 nan 8.250 nan 0.000 0.441 128 V N 0.906 120.812 119.914 -0.013 0.000 2.427 128 V HA -0.185 3.930 4.120 -0.009 0.000 0.248 128 V C 2.344 178.331 176.094 -0.179 0.000 1.051 128 V CA 1.816 64.063 62.300 -0.089 0.000 1.048 128 V CB -0.493 31.280 31.823 -0.083 0.000 0.666 128 V HN 0.471 nan 8.190 nan 0.000 0.456 129 A N -0.044 122.701 122.820 -0.125 0.000 1.933 129 A HA -0.147 4.168 4.320 -0.009 0.000 0.218 129 A C 2.185 179.703 177.584 -0.110 0.000 1.175 129 A CA 1.692 53.620 52.037 -0.181 0.000 0.628 129 A CB -0.487 18.580 19.000 0.113 0.000 0.814 129 A HN 0.495 nan 8.150 nan 0.000 0.444 130 I N -0.457 120.088 120.570 -0.042 0.000 2.179 130 I HA -0.220 3.945 4.170 -0.009 0.000 0.242 130 I C 2.329 178.378 176.117 -0.112 0.000 1.088 130 I CA 1.293 62.561 61.300 -0.054 0.000 1.357 130 I CB -0.285 37.692 38.000 -0.038 0.000 1.051 130 I HN 0.162 nan 8.210 nan 0.000 0.409 131 V N 0.324 120.156 119.914 -0.136 0.000 2.358 131 V HA -0.246 3.869 4.120 -0.009 0.000 0.246 131 V C 2.362 178.317 176.094 -0.233 0.000 1.047 131 V CA 1.200 63.392 62.300 -0.180 0.000 1.035 131 V CB -0.503 31.226 31.823 -0.157 0.000 0.658 131 V HN 0.291 nan 8.190 nan 0.000 0.452 132 L N 0.196 121.263 121.223 -0.259 0.000 1.989 132 L HA -0.153 4.182 4.340 -0.009 0.000 0.211 132 L C 2.625 179.393 176.870 -0.171 0.000 1.071 132 L CA 2.099 56.767 54.840 -0.286 0.000 0.749 132 L CB -1.045 40.615 42.059 -0.665 0.000 0.890 132 L HN 0.302 nan 8.230 nan 0.000 0.431 133 S N -0.848 114.793 115.700 -0.098 0.000 2.356 133 S HA -0.160 4.305 4.470 -0.009 0.000 0.223 133 S C 1.759 176.294 174.600 -0.109 0.000 1.032 133 S CA 1.017 59.227 58.200 0.016 0.000 1.005 133 S CB -0.238 63.007 63.200 0.075 0.000 0.867 133 S HN 0.439 nan 8.310 nan 0.000 0.449 134 E N 0.963 121.061 120.200 -0.169 0.000 2.209 134 E HA -0.073 4.271 4.350 -0.009 0.000 0.196 134 E C 1.528 177.917 176.600 -0.353 0.000 0.993 134 E CA 0.761 57.026 56.400 -0.225 0.000 0.819 134 E CB -0.212 29.351 29.700 -0.228 0.000 0.745 134 E HN 0.487 nan 8.360 nan 0.000 0.477 135 L N -0.594 120.339 121.223 -0.484 0.000 2.628 135 L HA 0.178 4.512 4.340 -0.009 0.000 0.229 135 L C 1.171 177.654 176.870 -0.645 0.000 1.137 135 L CA 0.253 54.606 54.840 -0.812 0.000 0.909 135 L CB 0.043 41.410 42.059 -1.154 0.000 1.137 135 L HN 0.122 nan 8.230 nan 0.000 0.470 136 G N 0.406 108.998 108.800 -0.348 0.000 2.198 136 G HA2 -0.315 3.639 3.960 -0.009 0.000 0.260 136 G HA3 -0.315 3.639 3.960 -0.009 0.000 0.260 136 G C 0.156 174.956 174.900 -0.168 0.000 1.025 136 G CA -0.153 44.829 45.100 -0.197 0.000 0.769 136 G HN 0.304 nan 8.290 nan 0.000 0.507 137 F N 1.057 120.915 119.950 -0.152 0.000 2.396 137 F HA 0.349 4.869 4.527 -0.011 0.000 0.343 137 F C 1.218 177.003 175.800 -0.025 0.000 1.104 137 F CA -1.192 56.734 58.000 -0.123 0.000 1.161 137 F CB 0.785 39.661 39.000 -0.207 0.000 1.146 137 F HN 0.096 nan 8.300 nan 0.000 0.522 138 H N 3.893 123.262 119.070 0.498 0.000 2.580 138 H HA 0.230 4.782 4.556 -0.008 0.000 0.322 138 H C -0.834 174.765 175.328 0.451 0.000 1.082 138 H CA -0.120 56.141 56.048 0.355 0.000 1.383 138 H CB 0.775 30.667 29.762 0.216 0.000 1.450 138 H HN 0.647 nan 8.280 nan 0.000 0.505 139 Y N 0.254 120.715 120.300 0.269 0.000 2.625 139 Y HA 0.441 4.987 4.550 -0.007 0.000 0.338 139 Y C -1.110 174.855 175.900 0.108 0.000 1.123 139 Y CA -1.281 56.941 58.100 0.202 0.000 1.046 139 Y CB 1.378 39.928 38.460 0.149 0.000 1.299 139 Y HN 0.330 nan 8.280 nan 0.000 0.464 140 N N 0.446 119.224 118.700 0.130 0.000 2.335 140 N HA 0.528 5.262 4.740 -0.009 0.000 0.304 140 N C -1.439 174.045 175.510 -0.045 0.000 1.135 140 N CA -0.716 52.312 53.050 -0.036 0.000 0.817 140 N CB 2.291 40.768 38.487 -0.017 0.000 1.294 140 N HN 0.734 nan 8.380 nan 0.000 0.497 141 T N 1.217 115.673 114.554 -0.163 0.000 2.807 141 T HA 0.542 4.887 4.350 -0.009 0.000 0.279 141 T C 0.161 174.536 174.700 -0.541 0.000 0.993 141 T CA -0.416 61.477 62.100 -0.344 0.000 0.970 141 T CB 0.945 69.603 68.868 -0.351 0.000 0.950 141 T HN 0.262 nan 8.240 nan 0.000 0.441 142 I N 3.434 123.578 120.570 -0.711 0.000 2.382 142 I HA 0.396 4.561 4.170 -0.009 0.000 0.286 142 I C -0.896 174.908 176.117 -0.523 0.000 1.002 142 I CA -0.785 60.156 61.300 -0.599 0.000 1.135 142 I CB 1.191 38.723 38.000 -0.780 0.000 1.288 142 I HN 0.548 nan 8.210 nan 0.000 0.448 143 F N 6.550 126.428 119.950 -0.120 0.000 2.411 143 F HA 0.433 4.955 4.527 -0.008 0.000 0.350 143 F C 0.160 175.871 175.800 -0.148 0.000 1.114 143 F CA -0.469 57.475 58.000 -0.093 0.000 1.135 143 F CB 0.868 39.831 39.000 -0.062 0.000 1.120 143 F HN 0.145 nan 8.300 nan 0.000 0.495 144 L N 3.291 124.482 121.223 -0.053 0.000 2.309 144 L HA 0.347 4.682 4.340 -0.009 0.000 0.282 144 L C -0.252 176.428 176.870 -0.315 0.000 1.036 144 L CA -0.727 53.957 54.840 -0.261 0.000 0.806 144 L CB 1.302 43.020 42.059 -0.568 0.000 1.220 144 L HN 0.531 nan 8.230 nan 0.000 0.429 145 D N 2.096 122.341 120.400 -0.257 0.000 2.359 145 D HA 0.137 4.772 4.640 -0.009 0.000 0.230 145 D C 0.512 176.733 176.300 -0.132 0.000 1.118 145 D CA -0.354 53.543 54.000 -0.172 0.000 0.844 145 D CB 1.040 41.786 40.800 -0.091 0.000 1.059 145 D HN 0.276 nan 8.370 nan 0.000 0.493 146 F N 2.862 122.675 119.950 -0.228 0.000 2.365 146 F HA -0.073 4.448 4.527 -0.009 0.000 0.300 146 F C 1.930 177.709 175.800 -0.035 0.000 1.090 146 F CA 0.532 58.385 58.000 -0.246 0.000 1.408 146 F CB -0.376 38.341 39.000 -0.472 0.000 1.060 146 F HN 0.365 nan 8.300 nan 0.000 0.534 147 N N -0.066 118.714 118.700 0.133 0.000 2.309 147 N HA -0.101 4.634 4.740 -0.009 0.000 0.182 147 N C 1.410 176.964 175.510 0.073 0.000 1.018 147 N CA 0.661 53.770 53.050 0.097 0.000 0.876 147 N CB -0.310 38.215 38.487 0.063 0.000 0.972 147 N HN 0.101 nan 8.380 nan 0.000 0.434 148 L N -0.546 120.702 121.223 0.042 0.000 2.554 148 L HA 0.250 4.585 4.340 -0.009 0.000 0.226 148 L C 1.330 178.208 176.870 0.014 0.000 1.137 148 L CA 0.503 55.351 54.840 0.014 0.000 0.863 148 L CB -0.770 41.279 42.059 -0.017 0.000 0.985 148 L HN 0.295 nan 8.230 nan 0.000 0.451 149 G N -0.830 108.016 108.800 0.077 0.000 2.147 149 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.244 149 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.244 149 G C 1.018 175.873 174.900 -0.075 0.000 1.005 149 G CA 0.553 45.678 45.100 0.042 0.000 0.713 149 G HN 0.435 nan 8.290 nan 0.000 0.515 150 E N -0.261 119.893 120.200 -0.077 0.000 2.204 150 E HA -0.167 4.178 4.350 -0.009 0.000 0.195 150 E C 2.067 178.485 176.600 -0.302 0.000 0.990 150 E CA 1.156 57.437 56.400 -0.200 0.000 0.821 150 E CB -0.217 29.328 29.700 -0.259 0.000 0.750 150 E HN 0.923 nan 8.360 nan 0.000 0.477 151 H N -0.002 118.743 119.070 -0.542 0.000 2.546 151 H HA 0.125 4.675 4.556 -0.009 0.000 0.277 151 H C 1.476 176.785 175.328 -0.031 0.000 1.004 151 H CA 0.585 56.384 56.048 -0.415 0.000 1.231 151 H CB -0.085 29.355 29.762 -0.537 0.000 1.382 151 H HN -0.017 nan 8.280 nan 0.000 0.580 152 R N 0.667 120.877 120.500 -0.483 0.000 2.290 152 R HA 0.328 4.662 4.340 -0.009 0.000 0.197 152 R C 0.780 176.968 176.300 -0.186 0.000 0.913 152 R CA 0.509 56.398 56.100 -0.351 0.000 1.040 152 R CB 0.374 30.438 30.300 -0.393 0.000 0.992 152 R HN 0.291 nan 8.270 nan 0.000 0.500 153 A N 2.826 125.555 122.820 -0.153 0.000 2.563 153 A HA 0.023 4.337 4.320 -0.009 0.000 0.256 153 A C -1.387 176.114 177.584 -0.138 0.000 1.056 153 A CA -0.756 51.207 52.037 -0.124 0.000 0.775 153 A CB -0.028 18.909 19.000 -0.106 0.000 0.973 153 A HN 0.121 nan 8.150 nan 0.000 0.516 154 P HA -0.228 nan 4.420 nan 0.000 0.218 154 P C 0.790 177.942 177.300 -0.247 0.000 1.150 154 P CA 1.685 64.681 63.100 -0.172 0.000 0.841 154 P CB 0.326 31.941 31.700 -0.141 0.000 0.784 155 E N -1.006 118.997 120.200 -0.328 0.000 2.047 155 E HA -0.113 4.232 4.350 -0.009 0.000 0.191 155 E C 1.813 178.025 176.600 -0.647 0.000 0.987 155 E CA 0.873 56.897 56.400 -0.627 0.000 0.799 155 E CB -1.033 28.075 29.700 -0.988 0.000 0.752 155 E HN 0.197 nan 8.360 nan 0.000 0.449 156 F N 0.149 119.753 119.950 -0.578 0.000 2.186 156 F HA -0.113 4.409 4.527 -0.008 0.000 0.299 156 F C 2.152 177.743 175.800 -0.348 0.000 1.090 156 F CA 0.795 58.517 58.000 -0.464 0.000 1.307 156 F CB -0.287 38.479 39.000 -0.390 0.000 1.019 156 F HN -0.056 nan 8.300 nan 0.000 0.489 157 V N -1.041 118.676 119.914 -0.328 0.000 2.759 157 V HA -0.182 3.933 4.120 -0.009 0.000 0.256 157 V C 2.366 178.217 176.094 -0.405 0.000 1.080 157 V CA 2.029 64.105 62.300 -0.373 0.000 1.101 157 V CB -0.493 31.193 31.823 -0.228 0.000 0.698 157 V HN 0.478 nan 8.190 nan 0.000 0.477 158 S N -1.320 114.165 115.700 -0.358 0.000 2.453 158 S HA -0.074 4.391 4.470 -0.009 0.000 0.231 158 S C 1.726 176.152 174.600 -0.290 0.000 1.005 158 S CA 1.599 59.627 58.200 -0.287 0.000 0.949 158 S CB 0.127 63.182 63.200 -0.241 0.000 0.774 158 S HN 0.467 nan 8.310 nan 0.000 0.510 159 V N 1.396 121.083 119.914 -0.378 0.000 2.500 159 V HA 0.201 4.316 4.120 -0.009 0.000 0.243 159 V C 0.667 176.469 176.094 -0.487 0.000 1.039 159 V CA 0.894 63.005 62.300 -0.315 0.000 1.053 159 V CB -0.270 31.397 31.823 -0.260 0.000 0.695 159 V HN 0.494 nan 8.190 nan 0.000 0.463 160 N N 0.391 118.631 118.700 -0.766 0.000 2.617 160 N HA 0.257 4.992 4.740 -0.009 0.000 0.263 160 N C -1.892 173.124 175.510 -0.822 0.000 1.074 160 N CA -2.088 50.451 53.050 -0.850 0.000 0.841 160 N CB 1.959 40.045 38.487 -0.668 0.000 1.221 160 N HN 0.006 nan 8.380 nan 0.000 0.529 161 P HA -0.135 nan 4.420 nan 0.000 0.223 161 P C 0.532 177.538 177.300 -0.491 0.000 1.144 161 P CA 1.034 63.738 63.100 -0.659 0.000 0.783 161 P CB 0.423 31.720 31.700 -0.673 0.000 0.771 162 N N -0.066 118.314 118.700 -0.534 0.000 2.446 162 N HA 0.018 4.753 4.740 -0.009 0.000 0.179 162 N C 0.410 175.899 175.510 -0.036 0.000 1.054 162 N CA 0.694 53.638 53.050 -0.177 0.000 0.905 162 N CB -0.086 38.419 38.487 0.031 0.000 0.973 162 N HN -0.131 nan 8.380 nan 0.000 0.448 163 A N 0.632 123.402 122.820 -0.083 0.000 2.800 163 A HA -0.171 4.144 4.320 -0.009 0.000 0.292 163 A C -0.378 177.455 177.584 0.415 0.000 1.474 163 A CA 0.872 52.994 52.037 0.142 0.000 0.744 163 A CB -1.416 17.661 19.000 0.129 0.000 1.044 163 A HN 0.397 nan 8.150 nan 0.000 0.489 164 R N -1.353 119.387 120.500 0.400 0.000 2.855 164 R HA 0.721 5.056 4.340 -0.009 0.000 0.266 164 R C -0.066 176.554 176.300 0.533 0.000 1.034 164 R CA -0.017 56.376 56.100 0.489 0.000 0.944 164 R CB 1.587 32.061 30.300 0.290 0.000 1.219 164 R HN 0.982 nan 8.270 nan 0.000 0.474 165 V N -0.760 119.460 119.914 0.510 0.000 2.732 165 V HA 0.708 4.823 4.120 -0.009 0.000 0.310 165 V C -2.089 174.164 176.094 0.265 0.000 1.053 165 V CA -1.727 60.832 62.300 0.431 0.000 0.957 165 V CB 1.498 33.574 31.823 0.421 0.000 1.018 165 V HN 0.641 nan 8.190 nan 0.000 0.452 166 P HA 0.783 nan 4.420 nan 0.000 0.284 166 P C -0.950 176.513 177.300 0.273 0.000 1.287 166 P CA -0.617 62.625 63.100 0.238 0.000 0.824 166 P CB 2.047 33.825 31.700 0.130 0.000 1.180 167 A N 0.384 123.392 122.820 0.314 0.000 2.547 167 A HA 0.619 4.934 4.320 -0.009 0.000 0.297 167 A C -1.864 175.902 177.584 0.302 0.000 1.056 167 A CA -0.526 51.682 52.037 0.285 0.000 0.688 167 A CB 1.222 20.354 19.000 0.220 0.000 1.282 167 A HN 0.498 nan 8.150 nan 0.000 0.400 168 L N 2.422 123.764 121.223 0.199 0.000 2.385 168 L HA 0.768 5.103 4.340 -0.009 0.000 0.273 168 L C -1.325 175.613 176.870 0.114 0.000 0.990 168 L CA -0.335 54.597 54.840 0.153 0.000 0.821 168 L CB 1.448 43.551 42.059 0.073 0.000 1.279 168 L HN 0.607 nan 8.230 nan 0.000 0.412 169 I N 4.185 124.802 120.570 0.077 0.000 2.321 169 I HA 0.273 4.438 4.170 -0.009 0.000 0.291 169 I C -0.488 175.464 176.117 -0.275 0.000 0.998 169 I CA -0.421 60.828 61.300 -0.086 0.000 1.227 169 I CB 1.391 39.324 38.000 -0.112 0.000 1.368 169 I HN 0.555 nan 8.210 nan 0.000 0.466 170 D N 6.508 126.794 120.400 -0.191 0.000 2.468 170 D HA 0.074 4.709 4.640 -0.009 0.000 0.218 170 D C 1.231 177.348 176.300 -0.305 0.000 1.155 170 D CA -0.124 53.724 54.000 -0.253 0.000 0.924 170 D CB 0.439 41.234 40.800 -0.009 0.000 1.029 170 D HN 0.448 nan 8.370 nan 0.000 0.515 171 H N 2.485 121.415 119.070 -0.233 0.000 2.319 171 H HA -0.129 4.423 4.556 -0.008 0.000 0.299 171 H C 1.932 177.159 175.328 -0.168 0.000 1.092 171 H CA 1.484 57.434 56.048 -0.164 0.000 1.302 171 H CB -0.351 29.317 29.762 -0.156 0.000 1.373 171 H HN 0.550 nan 8.280 nan 0.000 0.497 172 G N 0.570 109.286 108.800 -0.140 0.000 2.485 172 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.221 172 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.221 172 G C 1.125 175.991 174.900 -0.057 0.000 1.115 172 G CA 0.562 45.596 45.100 -0.111 0.000 0.751 172 G HN 0.309 nan 8.290 nan 0.000 0.567 173 M N 1.657 121.226 119.600 -0.051 0.000 3.462 173 M HA 0.202 4.677 4.480 -0.009 0.000 0.219 173 M C -0.345 175.958 176.300 0.005 0.000 1.207 173 M CA -0.228 55.071 55.300 -0.001 0.000 1.284 173 M CB 0.407 33.032 32.600 0.043 0.000 1.160 173 M HN 0.008 nan 8.290 nan 0.000 0.598 174 D N 1.158 121.562 120.400 0.008 0.000 2.708 174 D HA -0.201 4.433 4.640 -0.009 0.000 0.236 174 D C -0.407 175.914 176.300 0.035 0.000 1.146 174 D CA 0.657 54.670 54.000 0.020 0.000 0.662 174 D CB -1.273 39.538 40.800 0.019 0.000 1.059 174 D HN 0.644 nan 8.370 nan 0.000 0.428 175 N N -1.481 117.245 118.700 0.045 0.000 2.754 175 N HA -0.230 4.504 4.740 -0.009 0.000 0.248 175 N C 0.107 175.631 175.510 0.023 0.000 1.093 175 N CA 0.468 53.552 53.050 0.057 0.000 0.699 175 N CB -1.342 37.218 38.487 0.122 0.000 1.016 175 N HN 0.523 nan 8.380 nan 0.000 0.552 176 L N 0.353 121.571 121.223 -0.010 0.000 2.513 176 L HA 0.182 4.516 4.340 -0.009 0.000 0.272 176 L C 0.593 177.448 176.870 -0.025 0.000 1.187 176 L CA 0.348 55.180 54.840 -0.013 0.000 0.895 176 L CB 0.700 42.740 42.059 -0.032 0.000 1.147 176 L HN 0.204 nan 8.230 nan 0.000 0.483 177 S N 5.486 121.200 115.700 0.023 0.000 2.457 177 S HA 0.658 5.123 4.470 -0.009 0.000 0.289 177 S C -0.456 174.199 174.600 0.092 0.000 1.163 177 S CA -0.663 57.574 58.200 0.061 0.000 1.078 177 S CB 0.094 63.341 63.200 0.079 0.000 0.987 177 S HN 0.484 nan 8.310 nan 0.000 0.482 178 I N 7.200 127.805 120.570 0.059 0.000 2.382 178 I HA 0.474 4.639 4.170 -0.009 0.000 0.285 178 I C -0.001 176.191 176.117 0.125 0.000 1.007 178 I CA -0.630 60.682 61.300 0.019 0.000 1.142 178 I CB 0.955 38.861 38.000 -0.156 0.000 1.289 178 I HN 0.630 nan 8.210 nan 0.000 0.453 179 W N 4.507 125.772 121.300 -0.058 0.000 2.497 179 W HA 0.734 5.391 4.660 -0.004 0.000 0.359 179 W C -0.455 176.048 176.519 -0.026 0.000 1.131 179 W CA -1.038 56.283 57.345 -0.041 0.000 1.280 179 W CB 0.431 29.847 29.460 -0.073 0.000 1.319 179 W HN 0.487 nan 8.180 nan 0.000 0.626 180 E N 0.355 120.584 120.200 0.049 0.000 7.468 180 E HA -0.192 4.153 4.350 -0.009 0.000 0.282 180 E C 1.098 177.645 176.600 -0.088 0.000 0.816 180 E CA 0.893 57.241 56.400 -0.087 0.000 1.479 180 E CB -1.098 28.407 29.700 -0.326 0.000 0.915 180 E HN 0.651 nan 8.360 nan 0.000 0.264 181 S N 1.599 117.280 115.700 -0.033 0.000 2.400 181 S HA -0.173 4.292 4.470 -0.009 0.000 0.232 181 S C 1.822 176.363 174.600 -0.098 0.000 1.025 181 S CA 1.634 59.813 58.200 -0.035 0.000 0.993 181 S CB -0.138 63.074 63.200 0.020 0.000 0.808 181 S HN 0.663 nan 8.310 nan 0.000 0.478 182 G N 1.255 109.957 108.800 -0.163 0.000 2.408 182 G HA2 0.127 4.081 3.960 -0.009 0.000 0.217 182 G HA3 0.127 4.081 3.960 -0.009 0.000 0.217 182 G C 1.636 176.402 174.900 -0.223 0.000 1.150 182 G CA 0.716 45.670 45.100 -0.243 0.000 0.776 182 G HN 0.808 nan 8.290 nan 0.000 0.542 183 A N 0.456 123.150 122.820 -0.211 0.000 1.968 183 A HA 0.212 4.526 4.320 -0.009 0.000 0.217 183 A C 2.339 179.858 177.584 -0.109 0.000 1.169 183 A CA 0.784 52.715 52.037 -0.176 0.000 0.638 183 A CB -0.220 18.629 19.000 -0.252 0.000 0.812 183 A HN 0.368 nan 8.150 nan 0.000 0.446 184 I N -0.138 120.372 120.570 -0.100 0.000 2.252 184 I HA -0.230 3.935 4.170 -0.009 0.000 0.245 184 I C 2.272 178.365 176.117 -0.039 0.000 1.102 184 I CA 0.934 62.205 61.300 -0.048 0.000 1.385 184 I CB -0.312 37.663 38.000 -0.041 0.000 1.064 184 I HN 0.284 nan 8.210 nan 0.000 0.414 185 L N 0.229 121.398 121.223 -0.089 0.000 2.046 185 L HA -0.214 4.120 4.340 -0.009 0.000 0.208 185 L C 2.551 179.306 176.870 -0.193 0.000 1.077 185 L CA 1.428 56.194 54.840 -0.124 0.000 0.747 185 L CB -0.599 41.389 42.059 -0.119 0.000 0.896 185 L HN 0.302 nan 8.230 nan 0.000 0.432 186 L N -1.058 120.044 121.223 -0.202 0.000 2.141 186 L HA -0.233 4.102 4.340 -0.009 0.000 0.209 186 L C 2.737 179.462 176.870 -0.241 0.000 1.094 186 L CA 0.976 55.625 54.840 -0.318 0.000 0.763 186 L CB -0.761 41.181 42.059 -0.195 0.000 0.908 186 L HN 0.415 nan 8.230 nan 0.000 0.437 187 H N 0.731 119.700 119.070 -0.169 0.000 2.326 187 H HA -0.126 4.425 4.556 -0.007 0.000 0.301 187 H C 2.280 177.575 175.328 -0.055 0.000 1.081 187 H CA 1.530 57.526 56.048 -0.087 0.000 1.334 187 H CB 0.187 29.924 29.762 -0.041 0.000 1.385 187 H HN 0.262 nan 8.280 nan 0.000 0.504 188 L N 0.802 122.014 121.223 -0.019 0.000 1.994 188 L HA -0.172 4.163 4.340 -0.009 0.000 0.208 188 L C 3.081 179.939 176.870 -0.020 0.000 1.071 188 L CA 1.518 56.374 54.840 0.027 0.000 0.745 188 L CB -0.671 41.401 42.059 0.021 0.000 0.892 188 L HN 0.216 nan 8.230 nan 0.000 0.431 189 V N -3.040 116.745 119.914 -0.215 0.000 2.490 189 V HA -0.211 3.904 4.120 -0.009 0.000 0.250 189 V C 2.153 178.119 176.094 -0.214 0.000 1.061 189 V CA 1.967 64.109 62.300 -0.263 0.000 1.064 189 V CB -0.873 30.613 31.823 -0.561 0.000 0.670 189 V HN 0.466 nan 8.190 nan 0.000 0.461 190 N N 0.844 119.336 118.700 -0.346 0.000 2.166 190 N HA -0.201 4.534 4.740 -0.009 0.000 0.186 190 N C 1.952 177.479 175.510 0.029 0.000 1.019 190 N CA 2.042 55.019 53.050 -0.122 0.000 0.856 190 N CB -0.117 38.276 38.487 -0.156 0.000 0.993 190 N HN 0.652 nan 8.380 nan 0.000 0.426 191 K N -0.382 119.989 120.400 -0.048 0.000 2.076 191 K HA -0.141 4.173 4.320 -0.009 0.000 0.204 191 K C 2.075 178.780 176.600 0.174 0.000 1.051 191 K CA 0.649 56.944 56.287 0.013 0.000 0.949 191 K CB -0.236 32.227 32.500 -0.062 0.000 0.726 191 K HN 0.082 nan 8.250 nan 0.000 0.443 192 Y N 0.266 120.667 120.300 0.167 0.000 2.114 192 Y HA -0.342 4.200 4.550 -0.013 0.000 0.282 192 Y C 2.164 178.159 175.900 0.158 0.000 1.165 192 Y CA 2.120 60.316 58.100 0.158 0.000 1.148 192 Y CB -0.475 37.975 38.460 -0.017 0.000 0.972 192 Y HN 0.214 nan 8.280 nan 0.000 0.504 193 Y N 1.228 121.619 120.300 0.151 0.000 2.224 193 Y HA -0.183 4.358 4.550 -0.016 0.000 0.289 193 Y C 2.446 178.368 175.900 0.035 0.000 1.146 193 Y CA 2.126 60.302 58.100 0.126 0.000 1.182 193 Y CB -0.563 38.074 38.460 0.295 0.000 0.983 193 Y HN 0.105 nan 8.280 nan 0.000 0.524 194 K N 0.102 120.423 120.400 -0.131 0.000 2.288 194 K HA -0.170 4.145 4.320 -0.009 0.000 0.201 194 K C 1.870 178.362 176.600 -0.181 0.000 1.048 194 K CA 1.412 57.566 56.287 -0.221 0.000 0.956 194 K CB -0.029 32.429 32.500 -0.070 0.000 0.746 194 K HN 0.463 nan 8.250 nan 0.000 0.461 195 E N -0.756 119.355 120.200 -0.148 0.000 2.166 195 E HA -0.062 4.283 4.350 -0.009 0.000 0.192 195 E C 1.301 177.786 176.600 -0.190 0.000 0.967 195 E CA 1.284 57.604 56.400 -0.133 0.000 0.840 195 E CB 0.478 30.135 29.700 -0.071 0.000 0.795 195 E HN 0.383 nan 8.360 nan 0.000 0.470 196 T N -4.500 109.879 114.554 -0.293 0.000 2.985 196 T HA 0.294 4.639 4.350 -0.009 0.000 0.254 196 T C 1.469 176.074 174.700 -0.159 0.000 1.021 196 T CA 0.515 62.459 62.100 -0.260 0.000 0.957 196 T CB 0.977 69.578 68.868 -0.445 0.000 1.047 196 T HN 0.223 nan 8.240 nan 0.000 0.511 197 G N 1.884 110.565 108.800 -0.198 0.000 2.184 197 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.264 197 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.264 197 G C -0.050 174.926 174.900 0.126 0.000 0.975 197 G CA 0.266 45.277 45.100 -0.149 0.000 0.642 197 G HN 0.884 nan 8.290 nan 0.000 0.536 198 N N 0.905 119.715 118.700 0.182 0.000 2.424 198 N HA 0.488 5.223 4.740 -0.009 0.000 0.271 198 N C -2.511 173.295 175.510 0.493 0.000 0.985 198 N CA -1.950 51.279 53.050 0.299 0.000 0.921 198 N CB 2.058 40.671 38.487 0.211 0.000 1.149 198 N HN 0.012 nan 8.380 nan 0.000 0.492 199 P HA 0.084 nan 4.420 nan 0.000 0.218 199 P C 0.000 177.428 177.300 0.212 0.000 1.793 199 P CA -0.092 63.147 63.100 0.233 0.000 0.941 199 P CB -0.040 31.546 31.700 -0.191 0.000 1.919 200 L N 2.163 123.535 121.223 0.248 0.000 2.540 200 L HA -0.046 4.288 4.340 -0.009 0.000 0.276 200 L C 1.518 178.358 176.870 -0.049 0.000 1.212 200 L CA 0.370 55.205 54.840 -0.009 0.000 0.893 200 L CB -0.106 41.763 42.059 -0.318 0.000 1.138 200 L HN 0.294 nan 8.230 nan 0.000 0.491 201 L N 2.975 124.150 121.223 -0.079 0.000 4.555 201 L HA -0.325 4.010 4.340 -0.009 0.000 0.431 201 L C 0.438 177.385 176.870 0.130 0.000 1.136 201 L CA 0.905 55.706 54.840 -0.065 0.000 0.972 201 L CB -1.781 40.189 42.059 -0.147 0.000 1.999 201 L HN 0.752 nan 8.230 nan 0.000 0.900 202 W N -0.926 120.310 121.300 -0.107 0.000 4.011 202 W HA 0.630 5.304 4.660 0.022 0.000 0.520 202 W C 0.083 176.539 176.519 -0.106 0.000 1.712 202 W CA 0.204 57.498 57.345 -0.085 0.000 0.903 202 W CB 1.567 30.980 29.460 -0.079 0.000 2.493 202 W HN -0.138 nan 8.180 nan 0.000 0.651 203 S N -0.031 115.331 115.700 -0.564 0.000 2.595 203 S HA 0.120 4.585 4.470 -0.009 0.000 0.270 203 S C -0.824 173.254 174.600 -0.870 0.000 1.145 203 S CA -0.080 57.755 58.200 -0.608 0.000 0.825 203 S CB 1.118 63.995 63.200 -0.539 0.000 1.107 203 S HN 0.522 nan 8.310 nan 0.000 0.461 204 D N 0.784 120.842 120.400 -0.570 0.000 2.469 204 D HA 0.197 4.832 4.640 -0.009 0.000 0.213 204 D C -0.153 175.972 176.300 -0.291 0.000 1.135 204 D CA -0.024 53.663 54.000 -0.521 0.000 0.834 204 D CB 0.031 40.619 40.800 -0.354 0.000 1.009 204 D HN 0.403 nan 8.370 nan 0.000 0.507 205 D N 0.461 120.688 120.400 -0.289 0.000 2.233 205 D HA 0.122 4.757 4.640 -0.009 0.000 0.240 205 D C 1.130 177.303 176.300 -0.211 0.000 1.074 205 D CA -0.702 53.187 54.000 -0.185 0.000 0.838 205 D CB 1.564 42.281 40.800 -0.138 0.000 1.124 205 D HN -0.161 nan 8.370 nan 0.000 0.475 206 L N 4.735 125.875 121.223 -0.139 0.000 2.013 206 L HA -0.095 4.240 4.340 -0.009 0.000 0.212 206 L C 2.080 178.885 176.870 -0.108 0.000 1.073 206 L CA 2.487 57.257 54.840 -0.115 0.000 0.753 206 L CB -0.830 41.196 42.059 -0.055 0.000 0.890 206 L HN 0.647 nan 8.230 nan 0.000 0.432 207 A N -1.137 121.634 122.820 -0.082 0.000 1.940 207 A HA -0.255 4.060 4.320 -0.009 0.000 0.219 207 A C 2.041 179.585 177.584 -0.067 0.000 1.176 207 A CA 2.050 54.051 52.037 -0.060 0.000 0.631 207 A CB -0.816 18.158 19.000 -0.044 0.000 0.814 207 A HN 0.535 nan 8.150 nan 0.000 0.446 208 D N -0.577 119.758 120.400 -0.108 0.000 2.117 208 D HA -0.122 4.513 4.640 -0.009 0.000 0.198 208 D C 2.276 178.485 176.300 -0.152 0.000 0.982 208 D CA 1.347 55.280 54.000 -0.112 0.000 0.828 208 D CB -0.415 40.289 40.800 -0.160 0.000 0.967 208 D HN 0.614 nan 8.370 nan 0.000 0.464 209 Q N 0.368 119.984 119.800 -0.306 0.000 2.096 209 Q HA -0.154 4.181 4.340 -0.009 0.000 0.204 209 Q C 2.271 178.242 176.000 -0.047 0.000 0.982 209 Q CA 1.844 57.402 55.803 -0.408 0.000 0.850 209 Q CB -0.234 28.171 28.738 -0.554 0.000 0.901 209 Q HN 0.298 nan 8.270 nan 0.000 0.422 210 S N 0.396 116.084 115.700 -0.021 0.000 2.382 210 S HA -0.194 4.271 4.470 -0.009 0.000 0.228 210 S C 1.903 176.548 174.600 0.076 0.000 1.027 210 S CA 0.909 59.134 58.200 0.042 0.000 0.991 210 S CB -0.116 63.086 63.200 0.002 0.000 0.823 210 S HN 0.241 nan 8.310 nan 0.000 0.469 211 Q N 1.198 121.043 119.800 0.075 0.000 2.083 211 Q HA 0.156 4.490 4.340 -0.009 0.000 0.198 211 Q C 2.396 178.578 176.000 0.302 0.000 0.969 211 Q CA 1.287 57.178 55.803 0.146 0.000 0.838 211 Q CB -0.615 28.221 28.738 0.163 0.000 0.900 211 Q HN 0.648 nan 8.270 nan 0.000 0.436 212 I N 1.136 121.875 120.570 0.282 0.000 2.208 212 I HA -0.318 3.847 4.170 -0.009 0.000 0.245 212 I C 1.775 178.148 176.117 0.426 0.000 1.097 212 I CA 1.213 62.745 61.300 0.386 0.000 1.363 212 I CB -0.404 37.809 38.000 0.355 0.000 1.051 212 I HN 0.297 nan 8.210 nan 0.000 0.413 213 N N 0.710 119.642 118.700 0.387 0.000 2.166 213 N HA -0.143 4.592 4.740 -0.009 0.000 0.186 213 N C 1.989 177.770 175.510 0.452 0.000 1.019 213 N CA 1.004 54.316 53.050 0.437 0.000 0.856 213 N CB -0.153 38.595 38.487 0.436 0.000 0.993 213 N HN 0.343 nan 8.380 nan 0.000 0.426 214 A N 1.045 124.024 122.820 0.264 0.000 1.851 214 A HA -0.164 4.151 4.320 -0.009 0.000 0.216 214 A C 1.767 179.449 177.584 0.164 0.000 1.195 214 A CA 1.250 53.347 52.037 0.100 0.000 0.622 214 A CB -1.224 17.690 19.000 -0.143 0.000 0.831 214 A HN 0.436 nan 8.150 nan 0.000 0.444 215 W N -0.721 120.745 121.300 0.276 0.000 2.342 215 W HA -0.130 4.521 4.660 -0.015 0.000 0.297 215 W C 2.064 178.829 176.519 0.410 0.000 1.213 215 W CA 1.015 58.594 57.345 0.391 0.000 1.251 215 W CB -0.391 29.286 29.460 0.361 0.000 1.136 215 W HN 0.385 nan 8.180 nan 0.000 0.526 216 L N -0.828 120.693 121.223 0.498 0.000 2.017 216 L HA -0.150 4.185 4.340 -0.009 0.000 0.208 216 L C 2.047 178.961 176.870 0.073 0.000 1.073 216 L CA 1.879 56.855 54.840 0.227 0.000 0.745 216 L CB -1.240 40.891 42.059 0.121 0.000 0.894 216 L HN -0.064 nan 8.230 nan 0.000 0.432 217 F N -1.644 118.389 119.950 0.138 0.000 2.234 217 F HA -0.209 4.311 4.527 -0.013 0.000 0.299 217 F C 2.228 178.096 175.800 0.113 0.000 1.087 217 F CA 1.504 59.552 58.000 0.081 0.000 1.340 217 F CB -0.559 38.479 39.000 0.062 0.000 1.031 217 F HN 0.179 nan 8.300 nan 0.000 0.500 218 F N 0.799 120.851 119.950 0.170 0.000 2.146 218 F HA -0.183 4.339 4.527 -0.009 0.000 0.298 218 F C 2.542 178.371 175.800 0.049 0.000 1.096 218 F CA 1.528 59.591 58.000 0.105 0.000 1.275 218 F CB -0.706 38.356 39.000 0.103 0.000 1.008 218 F HN -0.093 nan 8.300 nan 0.000 0.480 219 Q N 0.358 120.081 119.800 -0.129 0.000 2.079 219 Q HA -0.150 4.185 4.340 -0.009 0.000 0.200 219 Q C 2.266 178.004 176.000 -0.436 0.000 0.974 219 Q CA 2.510 57.957 55.803 -0.594 0.000 0.840 219 Q CB -0.672 27.394 28.738 -1.120 0.000 0.898 219 Q HN 0.571 nan 8.270 nan 0.000 0.430 220 T N -2.092 112.285 114.554 -0.293 0.000 2.951 220 T HA -0.037 4.308 4.350 -0.009 0.000 0.268 220 T C 1.851 176.425 174.700 -0.212 0.000 1.073 220 T CA 1.482 63.419 62.100 -0.272 0.000 1.134 220 T CB -0.176 68.538 68.868 -0.257 0.000 0.884 220 T HN 0.269 nan 8.240 nan 0.000 0.479 221 S N -0.360 115.268 115.700 -0.121 0.000 2.520 221 S HA 0.450 4.915 4.470 -0.009 0.000 0.219 221 S C 1.947 176.500 174.600 -0.078 0.000 1.028 221 S CA 0.222 58.388 58.200 -0.056 0.000 0.921 221 S CB 0.082 63.325 63.200 0.071 0.000 0.844 221 S HN 0.581 nan 8.310 nan 0.000 0.495 222 G N -0.420 108.286 108.800 -0.156 0.000 2.944 222 G HA2 0.227 4.182 3.960 -0.009 0.000 0.223 222 G HA3 0.227 4.182 3.960 -0.009 0.000 0.223 222 G C 0.948 175.678 174.900 -0.285 0.000 1.071 222 G CA -0.039 44.954 45.100 -0.179 0.000 0.806 222 G HN 0.541 nan 8.290 nan 0.000 0.538 223 H N 0.047 118.800 119.070 -0.528 0.000 2.336 223 H HA 0.277 4.828 4.556 -0.008 0.000 0.307 223 H C 2.772 177.766 175.328 -0.556 0.000 1.056 223 H CA 0.757 56.487 56.048 -0.530 0.000 1.471 223 H CB 0.374 29.769 29.762 -0.612 0.000 1.502 223 H HN 0.164 nan 8.280 nan 0.000 0.630 224 A N 1.722 123.993 122.820 -0.914 0.000 1.892 224 A HA -0.132 4.183 4.320 -0.009 0.000 0.218 224 A C -0.341 176.693 177.584 -0.916 0.000 1.188 224 A CA 1.963 53.073 52.037 -1.546 0.000 0.631 224 A CB -1.561 16.374 19.000 -1.775 0.000 0.822 224 A HN 0.429 nan 8.150 nan 0.000 0.447 225 P HA -0.140 nan 4.420 nan 0.000 0.217 225 P C 1.605 178.781 177.300 -0.207 0.000 1.150 225 P CA 1.184 64.110 63.100 -0.290 0.000 0.832 225 P CB -0.105 31.483 31.700 -0.187 0.000 0.787 226 M N -1.580 117.919 119.600 -0.169 0.000 2.200 226 M HA -0.042 4.433 4.480 -0.009 0.000 0.265 226 M C 2.171 178.461 176.300 -0.017 0.000 1.066 226 M CA 1.423 56.718 55.300 -0.009 0.000 1.127 226 M CB -1.453 31.180 32.600 0.055 0.000 1.379 226 M HN -0.014 nan 8.290 nan 0.000 0.420 227 I N -0.191 120.307 120.570 -0.120 0.000 2.286 227 I HA -0.181 3.984 4.170 -0.009 0.000 0.248 227 I C 2.523 178.692 176.117 0.086 0.000 1.115 227 I CA 1.266 62.572 61.300 0.011 0.000 1.392 227 I CB -0.955 37.051 38.000 0.011 0.000 1.065 227 I HN 0.319 nan 8.210 nan 0.000 0.418 228 G N 0.295 109.091 108.800 -0.007 0.000 2.418 228 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.217 228 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.217 228 G C 1.570 176.480 174.900 0.016 0.000 1.158 228 G CA 0.444 45.576 45.100 0.054 0.000 0.771 228 G HN 0.287 nan 8.290 nan 0.000 0.545 229 Q N 0.569 120.288 119.800 -0.136 0.000 2.123 229 Q HA 0.145 4.480 4.340 -0.009 0.000 0.199 229 Q C 2.873 178.879 176.000 0.010 0.000 0.966 229 Q CA 1.197 56.834 55.803 -0.276 0.000 0.845 229 Q CB -0.847 27.210 28.738 -1.134 0.000 0.907 229 Q HN 0.437 nan 8.270 nan 0.000 0.439 230 A N 1.083 123.963 122.820 0.100 0.000 1.877 230 A HA -0.131 4.184 4.320 -0.009 0.000 0.216 230 A C 2.259 179.960 177.584 0.194 0.000 1.186 230 A CA 1.157 53.336 52.037 0.237 0.000 0.620 230 A CB -0.784 18.352 19.000 0.228 0.000 0.822 230 A HN 0.315 nan 8.150 nan 0.000 0.443 231 L N -1.582 119.777 121.223 0.226 0.000 2.083 231 L HA -0.210 4.125 4.340 -0.009 0.000 0.209 231 L C 2.645 179.724 176.870 0.348 0.000 1.083 231 L CA 1.787 56.823 54.840 0.327 0.000 0.752 231 L CB -0.619 41.685 42.059 0.407 0.000 0.899 231 L HN 0.665 nan 8.230 nan 0.000 0.433 232 H N -0.244 118.948 119.070 0.203 0.000 2.326 232 H HA -0.159 4.392 4.556 -0.009 0.000 0.301 232 H C 1.945 177.236 175.328 -0.062 0.000 1.081 232 H CA 1.814 57.942 56.048 0.132 0.000 1.334 232 H CB -0.143 29.505 29.762 -0.190 0.000 1.385 232 H HN 0.180 nan 8.280 nan 0.000 0.504 233 F N -0.220 119.697 119.950 -0.055 0.000 2.407 233 F HA 0.060 4.582 4.527 -0.009 0.000 0.299 233 F C 2.757 178.456 175.800 -0.167 0.000 1.097 233 F CA 0.898 58.822 58.000 -0.127 0.000 1.422 233 F CB -0.024 38.958 39.000 -0.029 0.000 1.067 233 F HN 0.112 nan 8.300 nan 0.000 0.539 234 R N -1.035 119.397 120.500 -0.114 0.000 2.127 234 R HA -0.066 4.268 4.340 -0.009 0.000 0.217 234 R C 0.949 176.858 176.300 -0.651 0.000 1.074 234 R CA 1.469 57.313 56.100 -0.427 0.000 0.991 234 R CB -0.041 29.850 30.300 -0.682 0.000 0.895 234 R HN 0.330 nan 8.270 nan 0.000 0.450 235 Y N -2.982 117.108 120.300 -0.350 0.000 2.441 235 Y HA 0.249 4.793 4.550 -0.009 0.000 0.266 235 Y C 0.608 176.025 175.900 -0.806 0.000 1.093 235 Y CA -0.488 57.205 58.100 -0.677 0.000 1.246 235 Y CB 0.758 38.552 38.460 -1.110 0.000 1.262 235 Y HN -0.074 nan 8.280 nan 0.000 0.518 236 F N -1.875 118.013 119.950 -0.104 0.000 2.706 236 F HA 0.219 4.741 4.527 -0.009 0.000 0.313 236 F C 0.991 176.601 175.800 -0.317 0.000 1.096 236 F CA -0.388 57.501 58.000 -0.184 0.000 1.219 236 F CB 0.096 39.040 39.000 -0.093 0.000 1.051 236 F HN 0.003 nan 8.300 nan 0.000 0.568 237 H N 0.925 119.712 119.070 -0.471 0.000 2.679 237 H HA 0.015 4.566 4.556 -0.008 0.000 0.369 237 H C 1.504 176.802 175.328 -0.050 0.000 1.178 237 H CA 0.549 56.411 56.048 -0.310 0.000 1.419 237 H CB 1.519 31.108 29.762 -0.288 0.000 1.458 237 H HN 0.190 nan 8.280 nan 0.000 0.605 238 S N 2.075 117.504 115.700 -0.452 0.000 2.469 238 S HA -0.126 4.339 4.470 -0.009 0.000 0.238 238 S C 0.496 175.024 174.600 -0.121 0.000 0.998 238 S CA 0.955 59.008 58.200 -0.245 0.000 0.957 238 S CB -0.054 62.985 63.200 -0.270 0.000 0.764 238 S HN 0.705 nan 8.310 nan 0.000 0.514 239 Q N -0.740 119.027 119.800 -0.055 0.000 2.590 239 Q HA 0.468 4.803 4.340 -0.009 0.000 0.295 239 Q C -1.511 174.589 176.000 0.167 0.000 0.973 239 Q CA -1.278 54.565 55.803 0.067 0.000 0.768 239 Q CB 0.969 29.752 28.738 0.075 0.000 1.479 239 Q HN 0.112 nan 8.270 nan 0.000 0.419 240 K N 1.276 121.745 120.400 0.115 0.000 2.276 240 K HA 0.470 4.785 4.320 -0.009 0.000 0.283 240 K C -1.069 175.610 176.600 0.131 0.000 1.044 240 K CA -0.310 56.043 56.287 0.110 0.000 0.944 240 K CB 0.508 33.039 32.500 0.052 0.000 1.012 240 K HN 0.635 nan 8.250 nan 0.000 0.472 241 I N 4.968 125.622 120.570 0.140 0.000 2.719 241 I HA 0.144 4.308 4.170 -0.009 0.000 0.275 241 I C 0.678 176.807 176.117 0.019 0.000 1.228 241 I CA -0.477 60.872 61.300 0.083 0.000 1.035 241 I CB 1.498 39.555 38.000 0.094 0.000 1.286 241 I HN 0.771 nan 8.210 nan 0.000 0.531 242 A N 3.066 125.889 122.820 0.006 0.000 1.948 242 A HA -0.204 4.111 4.320 -0.009 0.000 0.220 242 A C 2.394 179.953 177.584 -0.041 0.000 1.177 242 A CA 2.497 54.527 52.037 -0.013 0.000 0.636 242 A CB -0.417 18.577 19.000 -0.011 0.000 0.815 242 A HN 0.711 nan 8.150 nan 0.000 0.449 243 S N 0.136 115.801 115.700 -0.059 0.000 2.399 243 S HA 0.029 4.494 4.470 -0.009 0.000 0.231 243 S C 2.048 176.553 174.600 -0.157 0.000 1.022 243 S CA 1.294 59.439 58.200 -0.092 0.000 0.983 243 S CB -0.651 62.498 63.200 -0.086 0.000 0.803 243 S HN 0.894 nan 8.310 nan 0.000 0.480 244 A N 1.655 124.345 122.820 -0.217 0.000 1.897 244 A HA 0.128 4.443 4.320 -0.009 0.000 0.215 244 A C 2.408 179.913 177.584 -0.132 0.000 1.181 244 A CA 1.401 53.206 52.037 -0.387 0.000 0.620 244 A CB -1.068 17.351 19.000 -0.968 0.000 0.821 244 A HN 0.419 nan 8.150 nan 0.000 0.443 245 V N 0.158 120.062 119.914 -0.016 0.000 2.332 245 V HA -0.294 3.821 4.120 -0.009 0.000 0.248 245 V C 2.509 178.635 176.094 0.055 0.000 1.055 245 V CA 2.393 64.746 62.300 0.089 0.000 1.038 245 V CB -0.763 31.081 31.823 0.035 0.000 0.651 245 V HN 0.751 nan 8.190 nan 0.000 0.450 246 E N 0.396 120.586 120.200 -0.015 0.000 2.031 246 E HA -0.278 4.067 4.350 -0.009 0.000 0.193 246 E C 2.477 179.038 176.600 -0.066 0.000 0.994 246 E CA 1.541 57.926 56.400 -0.026 0.000 0.800 246 E CB -0.172 29.503 29.700 -0.043 0.000 0.752 246 E HN 0.496 nan 8.360 nan 0.000 0.447 247 R N -0.457 119.939 120.500 -0.174 0.000 2.112 247 R HA -0.235 4.100 4.340 -0.009 0.000 0.242 247 R C 2.157 178.250 176.300 -0.345 0.000 1.137 247 R CA 2.212 58.118 56.100 -0.323 0.000 0.944 247 R CB -0.564 29.404 30.300 -0.554 0.000 0.857 247 R HN 0.304 nan 8.270 nan 0.000 0.435 248 Y N 0.230 120.523 120.300 -0.012 0.000 2.263 248 Y HA -0.082 4.463 4.550 -0.009 0.000 0.292 248 Y C 2.701 178.635 175.900 0.057 0.000 1.130 248 Y CA 1.614 59.732 58.100 0.030 0.000 1.179 248 Y CB -0.249 38.251 38.460 0.066 0.000 0.998 248 Y HN 0.147 nan 8.280 nan 0.000 0.532 249 T N -0.374 114.283 114.554 0.172 0.000 2.788 249 T HA -0.162 4.182 4.350 -0.009 0.000 0.268 249 T C 1.187 175.971 174.700 0.139 0.000 1.044 249 T CA 1.608 63.802 62.100 0.157 0.000 1.139 249 T CB -0.327 68.615 68.868 0.123 0.000 0.867 249 T HN 0.287 nan 8.240 nan 0.000 0.454 250 D N 0.787 121.237 120.400 0.084 0.000 2.097 250 D HA -0.076 4.559 4.640 -0.009 0.000 0.195 250 D C 2.231 178.592 176.300 0.102 0.000 0.989 250 D CA 1.014 55.063 54.000 0.082 0.000 0.827 250 D CB -0.333 40.483 40.800 0.026 0.000 0.966 250 D HN 0.339 nan 8.370 nan 0.000 0.456 251 E N 0.530 120.773 120.200 0.072 0.000 2.110 251 E HA -0.112 4.232 4.350 -0.009 0.000 0.193 251 E C 1.958 178.629 176.600 0.119 0.000 0.988 251 E CA 0.607 57.056 56.400 0.083 0.000 0.804 251 E CB -0.200 29.535 29.700 0.058 0.000 0.745 251 E HN 0.043 nan 8.360 nan 0.000 0.458 252 V N 0.708 120.711 119.914 0.148 0.000 2.358 252 V HA -0.201 3.914 4.120 -0.009 0.000 0.246 252 V C 2.398 178.640 176.094 0.247 0.000 1.047 252 V CA 2.110 64.509 62.300 0.165 0.000 1.035 252 V CB -0.445 31.504 31.823 0.210 0.000 0.658 252 V HN 0.255 nan 8.190 nan 0.000 0.452 253 R N -0.652 120.024 120.500 0.293 0.000 2.148 253 R HA -0.083 4.252 4.340 -0.009 0.000 0.227 253 R C 2.539 179.026 176.300 0.311 0.000 1.103 253 R CA 0.767 57.103 56.100 0.393 0.000 0.983 253 R CB -0.291 30.241 30.300 0.386 0.000 0.874 253 R HN 0.333 nan 8.270 nan 0.000 0.451 254 R N 0.826 121.454 120.500 0.214 0.000 2.066 254 R HA -0.085 4.250 4.340 -0.009 0.000 0.232 254 R C 2.107 178.510 176.300 0.171 0.000 1.131 254 R CA 1.277 57.486 56.100 0.182 0.000 0.955 254 R CB -0.470 29.913 30.300 0.139 0.000 0.851 254 R HN 0.070 nan 8.270 nan 0.000 0.432 255 V N 0.410 120.405 119.914 0.136 0.000 2.287 255 V HA -0.287 3.828 4.120 -0.009 0.000 0.248 255 V C 2.082 178.183 176.094 0.012 0.000 1.053 255 V CA 1.861 64.240 62.300 0.132 0.000 1.027 255 V CB -0.703 31.091 31.823 -0.047 0.000 0.646 255 V HN 0.344 nan 8.190 nan 0.000 0.447 256 Y N 0.945 121.186 120.300 -0.098 0.000 2.207 256 Y HA -0.191 4.354 4.550 -0.008 0.000 0.287 256 Y C 2.527 178.184 175.900 -0.404 0.000 1.156 256 Y CA 1.362 59.175 58.100 -0.480 0.000 1.182 256 Y CB -0.781 36.940 38.460 -1.233 0.000 0.979 256 Y HN 0.327 nan 8.280 nan 0.000 0.521 257 G N -0.676 108.147 108.800 0.039 0.000 2.442 257 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.219 257 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.219 257 G C 1.701 176.699 174.900 0.162 0.000 1.141 257 G CA 1.335 46.591 45.100 0.259 0.000 0.763 257 G HN 0.284 nan 8.290 nan 0.000 0.554 258 V N 1.100 121.104 119.914 0.150 0.000 2.307 258 V HA -0.186 3.929 4.120 -0.009 0.000 0.245 258 V C 3.181 179.362 176.094 0.143 0.000 1.045 258 V CA 1.803 64.191 62.300 0.146 0.000 1.024 258 V CB -0.419 31.511 31.823 0.178 0.000 0.651 258 V HN 0.415 nan 8.190 nan 0.000 0.449 259 V N -0.634 119.341 119.914 0.101 0.000 2.358 259 V HA -0.223 3.892 4.120 -0.009 0.000 0.246 259 V C 2.391 178.348 176.094 -0.229 0.000 1.047 259 V CA 2.420 64.626 62.300 -0.156 0.000 1.035 259 V CB -0.798 30.758 31.823 -0.446 0.000 0.658 259 V HN 0.555 nan 8.190 nan 0.000 0.452 260 E N 0.955 121.111 120.200 -0.074 0.000 2.033 260 E HA -0.313 4.032 4.350 -0.009 0.000 0.199 260 E C 2.244 178.837 176.600 -0.011 0.000 1.011 260 E CA 2.803 59.213 56.400 0.016 0.000 0.815 260 E CB -0.670 29.190 29.700 0.268 0.000 0.755 260 E HN 0.688 nan 8.360 nan 0.000 0.451 261 M N -0.319 119.302 119.600 0.036 0.000 2.082 261 M HA -0.218 4.256 4.480 -0.009 0.000 0.258 261 M C 2.143 178.433 176.300 -0.018 0.000 1.069 261 M CA 2.336 57.651 55.300 0.026 0.000 1.102 261 M CB -0.245 32.386 32.600 0.051 0.000 1.336 261 M HN 0.224 nan 8.290 nan 0.000 0.404 262 A N 0.618 123.421 122.820 -0.028 0.000 1.902 262 A HA -0.127 4.187 4.320 -0.009 0.000 0.217 262 A C 2.019 179.487 177.584 -0.192 0.000 1.181 262 A CA 1.546 53.550 52.037 -0.055 0.000 0.623 262 A CB -1.004 18.009 19.000 0.023 0.000 0.818 262 A HN 0.630 nan 8.150 nan 0.000 0.443 263 L N -0.919 120.119 121.223 -0.308 0.000 2.141 263 L HA -0.158 4.177 4.340 -0.009 0.000 0.209 263 L C 3.015 179.756 176.870 -0.214 0.000 1.094 263 L CA 0.837 55.458 54.840 -0.366 0.000 0.763 263 L CB -0.453 41.310 42.059 -0.492 0.000 0.908 263 L HN 0.451 nan 8.230 nan 0.000 0.437 264 A N -0.117 122.625 122.820 -0.130 0.000 1.930 264 A HA -0.184 4.131 4.320 -0.009 0.000 0.217 264 A C 2.158 179.709 177.584 -0.055 0.000 1.175 264 A CA 1.355 53.349 52.037 -0.071 0.000 0.627 264 A CB -0.270 18.718 19.000 -0.020 0.000 0.815 264 A HN 0.433 nan 8.150 nan 0.000 0.443 265 E N -0.498 119.669 120.200 -0.055 0.000 2.046 265 E HA -0.141 4.203 4.350 -0.009 0.000 0.190 265 E C 2.237 178.808 176.600 -0.049 0.000 0.982 265 E CA 0.753 57.132 56.400 -0.035 0.000 0.800 265 E CB -0.146 29.543 29.700 -0.019 0.000 0.756 265 E HN 0.358 nan 8.360 nan 0.000 0.449 266 R N 0.844 121.293 120.500 -0.085 0.000 2.096 266 R HA -0.121 4.213 4.340 -0.009 0.000 0.235 266 R C 2.287 178.532 176.300 -0.093 0.000 1.127 266 R CA 1.111 57.156 56.100 -0.092 0.000 0.968 266 R CB -0.558 29.656 30.300 -0.143 0.000 0.861 266 R HN 0.100 nan 8.270 nan 0.000 0.440 267 R N 1.539 121.972 120.500 -0.111 0.000 2.070 267 R HA -0.145 4.190 4.340 -0.009 0.000 0.233 267 R C 2.130 178.407 176.300 -0.038 0.000 1.137 267 R CA 2.021 58.057 56.100 -0.105 0.000 0.945 267 R CB -0.378 29.838 30.300 -0.141 0.000 0.845 267 R HN 0.342 nan 8.270 nan 0.000 0.430 268 E N -0.439 119.752 120.200 -0.015 0.000 2.058 268 E HA -0.228 4.117 4.350 -0.009 0.000 0.194 268 E C 1.810 178.414 176.600 0.007 0.000 0.997 268 E CA 1.363 57.769 56.400 0.011 0.000 0.801 268 E CB -0.223 29.486 29.700 0.015 0.000 0.746 268 E HN 0.505 nan 8.360 nan 0.000 0.450 269 A N 1.032 123.847 122.820 -0.009 0.000 1.883 269 A HA -0.194 4.121 4.320 -0.009 0.000 0.217 269 A C 2.158 179.728 177.584 -0.024 0.000 1.186 269 A CA 1.446 53.476 52.037 -0.011 0.000 0.624 269 A CB -0.786 18.204 19.000 -0.016 0.000 0.822 269 A HN 0.385 nan 8.150 nan 0.000 0.444 270 L N -0.029 121.171 121.223 -0.039 0.000 1.989 270 L HA -0.155 4.179 4.340 -0.009 0.000 0.211 270 L C 2.456 179.277 176.870 -0.083 0.000 1.071 270 L CA 2.147 56.949 54.840 -0.064 0.000 0.749 270 L CB -0.526 41.498 42.059 -0.058 0.000 0.890 270 L HN 0.183 nan 8.230 nan 0.000 0.431 271 V N -0.764 119.139 119.914 -0.018 0.000 2.261 271 V HA -0.345 3.770 4.120 -0.009 0.000 0.246 271 V C 2.532 178.667 176.094 0.068 0.000 1.047 271 V CA 2.226 64.548 62.300 0.035 0.000 1.015 271 V CB -0.583 31.276 31.823 0.061 0.000 0.642 271 V HN 0.508 nan 8.190 nan 0.000 0.446 272 M N -0.563 119.084 119.600 0.078 0.000 2.435 272 M HA -0.151 4.324 4.480 -0.009 0.000 0.262 272 M C 1.912 178.229 176.300 0.027 0.000 1.065 272 M CA 1.588 56.950 55.300 0.104 0.000 1.076 272 M CB -0.270 32.379 32.600 0.081 0.000 1.403 272 M HN 0.432 nan 8.290 nan 0.000 0.454 273 E N -0.274 119.906 120.200 -0.033 0.000 2.038 273 E HA -0.079 4.266 4.350 -0.009 0.000 0.190 273 E C 1.841 178.355 176.600 -0.144 0.000 0.967 273 E CA 0.758 57.114 56.400 -0.074 0.000 0.816 273 E CB -0.172 29.478 29.700 -0.082 0.000 0.784 273 E HN 0.471 nan 8.360 nan 0.000 0.456 274 L N 1.124 122.174 121.223 -0.288 0.000 2.131 274 L HA -0.101 4.234 4.340 -0.009 0.000 0.210 274 L C 1.334 177.955 176.870 -0.415 0.000 1.092 274 L CA 0.629 55.135 54.840 -0.558 0.000 0.759 274 L CB -0.205 41.108 42.059 -1.243 0.000 0.903 274 L HN 0.093 nan 8.230 nan 0.000 0.435 275 D N 0.853 121.161 120.400 -0.154 0.000 2.483 275 D HA 0.071 4.706 4.640 -0.009 0.000 0.220 275 D C -0.262 176.074 176.300 0.060 0.000 1.173 275 D CA 0.094 54.170 54.000 0.126 0.000 0.964 275 D CB 0.443 41.465 40.800 0.371 0.000 1.046 275 D HN -0.052 nan 8.370 nan 0.000 0.517 276 T N 2.281 116.850 114.554 0.025 0.000 2.907 276 T HA 0.047 4.391 4.350 -0.009 0.000 0.298 276 T C 0.275 174.965 174.700 -0.018 0.000 1.017 276 T CA -0.130 61.967 62.100 -0.005 0.000 1.118 276 T CB 0.590 69.456 68.868 -0.005 0.000 0.948 276 T HN 0.490 nan 8.240 nan 0.000 0.531 277 E N 2.443 122.612 120.200 -0.052 0.000 2.414 277 E HA -0.238 4.106 4.350 -0.009 0.000 0.173 277 E C 0.136 176.648 176.600 -0.146 0.000 1.551 277 E CA 0.295 56.646 56.400 -0.081 0.000 0.661 277 E CB -0.929 28.742 29.700 -0.048 0.000 1.108 277 E HN 0.741 nan 8.360 nan 0.000 0.365 278 N N -0.955 117.582 118.700 -0.272 0.000 2.465 278 N HA -0.064 4.671 4.740 -0.009 0.000 0.328 278 N C 0.916 175.914 175.510 -0.853 0.000 1.406 278 N CA 0.571 53.237 53.050 -0.639 0.000 2.699 278 N CB -1.046 37.087 38.487 -0.591 0.000 1.905 278 N HN 0.275 nan 8.380 nan 0.000 1.142 279 A N 1.164 123.790 122.820 -0.322 0.000 1.940 279 A HA 0.136 4.451 4.320 -0.009 0.000 0.219 279 A C 2.226 179.762 177.584 -0.079 0.000 1.176 279 A CA 2.487 54.477 52.037 -0.079 0.000 0.631 279 A CB -0.470 18.525 19.000 -0.008 0.000 0.814 279 A HN 0.375 nan 8.150 nan 0.000 0.446 280 A N -0.432 122.312 122.820 -0.127 0.000 1.898 280 A HA 0.316 4.631 4.320 -0.009 0.000 0.214 280 A C 2.494 180.025 177.584 -0.089 0.000 1.183 280 A CA 1.641 53.631 52.037 -0.078 0.000 0.622 280 A CB -0.965 17.993 19.000 -0.071 0.000 0.824 280 A HN 0.992 nan 8.150 nan 0.000 0.444 281 A N -0.841 121.867 122.820 -0.186 0.000 1.902 281 A HA -0.127 4.188 4.320 -0.009 0.000 0.217 281 A C 2.110 179.675 177.584 -0.031 0.000 1.181 281 A CA 1.529 53.474 52.037 -0.152 0.000 0.623 281 A CB -0.952 17.900 19.000 -0.246 0.000 0.818 281 A HN 0.670 nan 8.150 nan 0.000 0.443 282 Y N 0.388 120.686 120.300 -0.004 0.000 2.145 282 Y HA -0.213 4.332 4.550 -0.009 0.000 0.286 282 Y C 3.126 179.025 175.900 -0.002 0.000 1.145 282 Y CA 0.865 58.962 58.100 -0.004 0.000 1.148 282 Y CB -0.328 38.135 38.460 0.005 0.000 0.981 282 Y HN 0.293 nan 8.280 nan 0.000 0.507 283 S N 0.357 116.150 115.700 0.155 0.000 2.353 283 S HA -0.267 4.197 4.470 -0.009 0.000 0.222 283 S C 2.262 176.894 174.600 0.053 0.000 1.035 283 S CA 1.165 59.415 58.200 0.084 0.000 1.025 283 S CB -0.669 62.561 63.200 0.051 0.000 0.902 283 S HN 0.527 nan 8.310 nan 0.000 0.440 284 A N 0.327 123.168 122.820 0.035 0.000 2.019 284 A HA 0.308 4.623 4.320 -0.009 0.000 0.219 284 A C 1.983 179.584 177.584 0.028 0.000 1.164 284 A CA 1.642 53.691 52.037 0.020 0.000 0.644 284 A CB -1.007 17.994 19.000 0.002 0.000 0.805 284 A HN 1.105 nan 8.150 nan 0.000 0.449 285 G N -2.178 106.652 108.800 0.050 0.000 2.176 285 G HA2 -0.310 3.645 3.960 -0.009 0.000 0.232 285 G HA3 -0.310 3.645 3.960 -0.009 0.000 0.232 285 G C 1.100 176.024 174.900 0.041 0.000 0.986 285 G CA 1.165 46.294 45.100 0.048 0.000 0.643 285 G HN 1.324 nan 8.290 nan 0.000 0.522 286 T N -1.585 112.988 114.554 0.031 0.000 3.098 286 T HA 0.330 4.675 4.350 -0.009 0.000 0.266 286 T C 0.831 175.550 174.700 0.031 0.000 1.145 286 T CA 1.728 63.839 62.100 0.018 0.000 1.092 286 T CB 0.125 68.992 68.868 -0.001 0.000 0.908 286 T HN 0.750 nan 8.240 nan 0.000 0.526 287 T N 3.313 117.912 114.554 0.075 0.000 3.032 287 T HA 0.473 4.818 4.350 -0.009 0.000 0.312 287 T C -3.156 171.646 174.700 0.169 0.000 1.078 287 T CA -1.359 60.813 62.100 0.122 0.000 1.028 287 T CB 2.519 71.476 68.868 0.148 0.000 1.091 287 T HN -0.042 nan 8.240 nan 0.000 0.457 288 P HA 0.175 nan 4.420 nan 0.000 0.276 288 P C 0.830 178.020 177.300 -0.183 0.000 1.253 288 P CA -0.380 62.693 63.100 -0.046 0.000 0.766 288 P CB 0.793 32.441 31.700 -0.086 0.000 0.845 289 M N 3.078 122.477 119.600 -0.336 0.000 2.337 289 M HA -0.185 4.290 4.480 -0.009 0.000 0.261 289 M C 1.821 177.682 176.300 -0.733 0.000 1.067 289 M CA 1.655 56.482 55.300 -0.788 0.000 1.074 289 M CB -0.293 32.003 32.600 -0.507 0.000 1.395 289 M HN 0.276 nan 8.290 nan 0.000 0.431 290 S N 0.088 115.327 115.700 -0.769 0.000 2.537 290 S HA -0.125 4.340 4.470 -0.009 0.000 0.240 290 S C 1.420 175.507 174.600 -0.855 0.000 0.981 290 S CA 1.001 58.353 58.200 -1.413 0.000 0.948 290 S CB -0.206 62.448 63.200 -0.910 0.000 0.759 290 S HN 0.662 nan 8.310 nan 0.000 0.531 291 Q N 0.627 120.158 119.800 -0.448 0.000 2.319 291 Q HA 0.207 4.542 4.340 -0.009 0.000 0.202 291 Q C 0.064 176.026 176.000 -0.064 0.000 0.896 291 Q CA -0.094 55.598 55.803 -0.185 0.000 0.942 291 Q CB 0.432 29.134 28.738 -0.061 0.000 1.083 291 Q HN 0.392 nan 8.270 nan 0.000 0.510 292 S N 1.192 116.840 115.700 -0.087 0.000 2.562 292 S HA 0.135 4.600 4.470 -0.009 0.000 0.281 292 S C 1.140 175.768 174.600 0.048 0.000 1.333 292 S CA -0.347 57.905 58.200 0.086 0.000 1.052 292 S CB 0.994 64.268 63.200 0.122 0.000 0.884 292 S HN 0.251 nan 8.310 nan 0.000 0.506 293 R N 0.855 121.299 120.500 -0.094 0.000 2.193 293 R HA -0.058 4.277 4.340 -0.009 0.000 0.229 293 R C 0.399 176.463 176.300 -0.394 0.000 1.110 293 R CA 1.172 57.095 56.100 -0.295 0.000 0.988 293 R CB -0.328 29.639 30.300 -0.555 0.000 0.871 293 R HN 0.634 nan 8.270 nan 0.000 0.458 294 F N -1.264 118.616 119.950 -0.117 0.000 2.660 294 F HA 0.117 4.640 4.527 -0.007 0.000 0.302 294 F C 1.540 177.389 175.800 0.082 0.000 1.103 294 F CA -0.425 57.406 58.000 -0.282 0.000 1.340 294 F CB -0.319 38.416 39.000 -0.440 0.000 1.048 294 F HN -0.097 nan 8.300 nan 0.000 0.551 295 F N 0.953 120.971 119.950 0.113 0.000 2.451 295 F HA -0.147 4.375 4.527 -0.008 0.000 0.299 295 F C 1.048 176.924 175.800 0.127 0.000 1.101 295 F CA 1.189 59.236 58.000 0.078 0.000 1.436 295 F CB 0.171 39.179 39.000 0.013 0.000 1.074 295 F HN -0.080 nan 8.300 nan 0.000 0.553 296 D N -1.616 118.901 120.400 0.196 0.000 2.479 296 D HA 0.050 4.684 4.640 -0.009 0.000 0.218 296 D C -0.614 175.850 176.300 0.273 0.000 1.177 296 D CA -0.017 54.060 54.000 0.127 0.000 0.830 296 D CB -0.197 40.687 40.800 0.139 0.000 1.014 296 D HN 0.078 nan 8.370 nan 0.000 0.503 297 Y N 1.297 121.630 120.300 0.056 0.000 2.411 297 Y HA 0.231 4.775 4.550 -0.010 0.000 0.333 297 Y C -1.739 174.035 175.900 -0.210 0.000 1.186 297 Y CA -2.262 55.837 58.100 -0.002 0.000 1.381 297 Y CB 0.083 38.618 38.460 0.125 0.000 1.273 297 Y HN -0.172 nan 8.280 nan 0.000 0.546 298 P HA -0.032 nan 4.420 nan 0.000 0.260 298 P C -0.961 175.967 177.300 -0.620 0.000 1.172 298 P CA 0.444 63.091 63.100 -0.755 0.000 0.760 298 P CB 0.356 31.705 31.700 -0.584 0.000 0.773 299 V N 5.010 124.438 119.914 -0.811 0.000 2.656 299 V HA 0.534 4.649 4.120 -0.009 0.000 0.307 299 V C -0.817 174.758 176.094 -0.864 0.000 1.051 299 V CA -0.356 61.579 62.300 -0.608 0.000 0.893 299 V CB 1.510 33.133 31.823 -0.333 0.000 0.999 299 V HN 0.572 nan 8.190 nan 0.000 0.426 300 W N 3.650 124.937 121.300 -0.020 0.000 2.820 300 W HA 0.585 5.240 4.660 -0.008 0.000 0.350 300 W C 0.898 177.322 176.519 -0.157 0.000 1.116 300 W CA -0.690 56.649 57.345 -0.010 0.000 1.146 300 W CB 1.328 30.808 29.460 0.034 0.000 1.433 300 W HN 0.366 nan 8.180 nan 0.000 0.561 301 L N 1.045 122.283 121.223 0.025 0.000 1.994 301 L HA -0.072 4.263 4.340 -0.009 0.000 0.208 301 L C 0.381 177.183 176.870 -0.114 0.000 1.071 301 L CA 1.079 55.711 54.840 -0.347 0.000 0.745 301 L CB -0.692 40.908 42.059 -0.765 0.000 0.892 301 L HN 0.150 nan 8.230 nan 0.000 0.431 302 V N -1.079 118.859 119.914 0.040 0.000 2.656 302 V HA 0.532 4.647 4.120 -0.009 0.000 0.307 302 V C 0.636 176.780 176.094 0.083 0.000 1.051 302 V CA -0.383 61.972 62.300 0.091 0.000 0.893 302 V CB 1.259 33.166 31.823 0.140 0.000 0.999 302 V HN 0.418 nan 8.190 nan 0.000 0.426 303 G N 3.066 111.901 108.800 0.060 0.000 2.283 303 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.280 303 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.280 303 G C 0.157 175.094 174.900 0.061 0.000 1.029 303 G CA 0.611 45.733 45.100 0.036 0.000 0.840 303 G HN 1.117 nan 8.290 nan 0.000 0.505 304 D N -1.534 118.935 120.400 0.114 0.000 2.792 304 D HA -0.187 4.448 4.640 -0.009 0.000 0.231 304 D C 0.727 177.161 176.300 0.224 0.000 1.160 304 D CA 2.066 56.174 54.000 0.180 0.000 0.697 304 D CB -0.613 40.247 40.800 0.100 0.000 1.070 304 D HN 1.249 nan 8.370 nan 0.000 0.426 305 K N -1.181 119.298 120.400 0.132 0.000 2.527 305 K HA 0.546 4.861 4.320 -0.009 0.000 0.260 305 K C -0.846 175.450 176.600 -0.507 0.000 0.937 305 K CA -1.292 54.910 56.287 -0.142 0.000 0.826 305 K CB 1.616 34.055 32.500 -0.102 0.000 1.359 305 K HN -0.015 nan 8.250 nan 0.000 0.434 306 L N 2.732 123.314 121.223 -1.069 0.000 2.559 306 L HA 0.179 4.514 4.340 -0.009 0.000 0.274 306 L C -0.411 176.174 176.870 -0.475 0.000 1.205 306 L CA 1.417 55.537 54.840 -1.201 0.000 0.907 306 L CB 0.355 41.689 42.059 -1.208 0.000 1.153 306 L HN 0.939 nan 8.230 nan 0.000 0.490 307 T N 1.753 116.157 114.554 -0.250 0.000 2.864 307 T HA 0.414 4.759 4.350 -0.009 0.000 0.289 307 T C 1.362 176.065 174.700 0.006 0.000 1.082 307 T CA -0.201 61.869 62.100 -0.050 0.000 1.009 307 T CB 0.676 69.593 68.868 0.082 0.000 1.234 307 T HN 0.617 nan 8.240 nan 0.000 0.526 308 I N -0.723 119.886 120.570 0.064 0.000 2.700 308 I HA 0.130 4.295 4.170 -0.009 0.000 0.261 308 I C 2.441 178.654 176.117 0.160 0.000 1.219 308 I CA 1.104 62.439 61.300 0.058 0.000 1.463 308 I CB -0.927 37.081 38.000 0.014 0.000 1.092 308 I HN 0.665 nan 8.210 nan 0.000 0.452 309 A N 1.998 124.965 122.820 0.245 0.000 1.873 309 A HA -0.183 4.132 4.320 -0.009 0.000 0.215 309 A C 2.035 179.926 177.584 0.512 0.000 1.186 309 A CA 1.974 54.246 52.037 0.392 0.000 0.616 309 A CB -0.630 18.619 19.000 0.414 0.000 0.823 309 A HN 0.496 nan 8.150 nan 0.000 0.442 310 D N 0.259 120.899 120.400 0.401 0.000 2.084 310 D HA -0.127 4.507 4.640 -0.009 0.000 0.194 310 D C 1.989 178.473 176.300 0.307 0.000 0.990 310 D CA 1.327 55.641 54.000 0.524 0.000 0.826 310 D CB -0.395 40.715 40.800 0.515 0.000 0.971 310 D HN 0.431 nan 8.370 nan 0.000 0.453 311 L N 1.119 122.430 121.223 0.147 0.000 2.127 311 L HA -0.166 4.169 4.340 -0.009 0.000 0.211 311 L C 2.672 179.622 176.870 0.134 0.000 1.089 311 L CA 0.812 55.688 54.840 0.060 0.000 0.757 311 L CB -0.466 41.586 42.059 -0.012 0.000 0.899 311 L HN -0.029 nan 8.230 nan 0.000 0.434 312 A N 0.162 123.102 122.820 0.201 0.000 1.948 312 A HA -0.221 4.093 4.320 -0.009 0.000 0.220 312 A C 1.940 179.610 177.584 0.143 0.000 1.177 312 A CA 1.710 53.815 52.037 0.113 0.000 0.636 312 A CB -0.765 18.228 19.000 -0.012 0.000 0.815 312 A HN 0.368 nan 8.150 nan 0.000 0.449 313 F N -0.011 120.062 119.950 0.204 0.000 2.456 313 F HA -0.066 4.454 4.527 -0.011 0.000 0.298 313 F C 2.389 178.325 175.800 0.227 0.000 1.104 313 F CA 0.995 59.154 58.000 0.266 0.000 1.435 313 F CB -0.710 38.454 39.000 0.274 0.000 1.078 313 F HN 0.162 nan 8.300 nan 0.000 0.546 314 V N -1.274 118.765 119.914 0.208 0.000 2.255 314 V HA -0.182 3.933 4.120 -0.009 0.000 0.247 314 V C -0.419 175.744 176.094 0.114 0.000 1.051 314 V CA 1.443 63.790 62.300 0.078 0.000 1.018 314 V CB -2.385 29.410 31.823 -0.047 0.000 0.641 314 V HN 0.114 nan 8.190 nan 0.000 0.445 315 P HA -0.073 nan 4.420 nan 0.000 0.218 315 P C 1.190 178.426 177.300 -0.106 0.000 1.149 315 P CA 1.739 64.824 63.100 -0.026 0.000 0.817 315 P CB -0.204 31.454 31.700 -0.070 0.000 0.785 316 W N -0.465 120.934 121.300 0.165 0.000 2.576 316 W HA 0.089 4.743 4.660 -0.009 0.000 0.270 316 W C 2.021 178.700 176.519 0.266 0.000 1.255 316 W CA 0.531 57.973 57.345 0.161 0.000 1.314 316 W CB -1.309 28.203 29.460 0.086 0.000 1.101 316 W HN -0.019 nan 8.180 nan 0.000 0.595 317 N N 0.471 119.479 118.700 0.514 0.000 2.223 317 N HA -0.166 4.568 4.740 -0.009 0.000 0.185 317 N C 1.166 176.828 175.510 0.254 0.000 1.016 317 N CA 0.917 54.242 53.050 0.458 0.000 0.863 317 N CB -0.299 38.404 38.487 0.360 0.000 0.983 317 N HN 0.089 nan 8.380 nan 0.000 0.429 318 N N 0.666 119.461 118.700 0.158 0.000 2.571 318 N HA -0.059 4.676 4.740 -0.009 0.000 0.189 318 N C 1.226 176.783 175.510 0.079 0.000 1.154 318 N CA 0.572 53.671 53.050 0.082 0.000 0.907 318 N CB 0.413 38.907 38.487 0.013 0.000 0.977 318 N HN 0.281 nan 8.380 nan 0.000 0.449 319 V N -3.012 116.974 119.914 0.120 0.000 3.398 319 V HA 0.136 4.251 4.120 -0.009 0.000 0.298 319 V C 1.736 177.935 176.094 0.175 0.000 1.496 319 V CA -0.012 62.354 62.300 0.112 0.000 1.044 319 V CB -0.289 31.566 31.823 0.054 0.000 0.880 319 V HN -0.022 nan 8.190 nan 0.000 0.443 320 V N 0.557 120.607 119.914 0.226 0.000 2.720 320 V HA -0.213 3.902 4.120 -0.009 0.000 0.256 320 V C 2.162 178.367 176.094 0.186 0.000 1.082 320 V CA 2.353 64.800 62.300 0.246 0.000 1.101 320 V CB -1.555 30.459 31.823 0.319 0.000 0.693 320 V HN 0.764 nan 8.190 nan 0.000 0.479 321 D N 0.818 121.305 120.400 0.145 0.000 2.263 321 D HA -0.221 4.413 4.640 -0.009 0.000 0.208 321 D C 2.082 178.460 176.300 0.130 0.000 0.971 321 D CA 1.176 55.245 54.000 0.115 0.000 0.867 321 D CB -0.498 40.352 40.800 0.084 0.000 0.929 321 D HN 0.439 nan 8.370 nan 0.000 0.492 322 R N 0.378 120.970 120.500 0.154 0.000 2.237 322 R HA 0.077 4.412 4.340 -0.009 0.000 0.219 322 R C 1.499 177.965 176.300 0.276 0.000 1.080 322 R CA 1.025 57.247 56.100 0.204 0.000 0.995 322 R CB -0.407 30.002 30.300 0.182 0.000 0.875 322 R HN 0.528 nan 8.270 nan 0.000 0.462 323 I N -3.944 116.752 120.570 0.210 0.000 3.877 323 I HA 0.438 4.603 4.170 -0.009 0.000 0.332 323 I C 0.542 176.734 176.117 0.126 0.000 1.525 323 I CA -0.005 61.391 61.300 0.160 0.000 1.146 323 I CB 0.756 38.859 38.000 0.172 0.000 1.137 323 I HN 0.105 nan 8.210 nan 0.000 0.424 324 G N 2.136 111.009 108.800 0.121 0.000 2.143 324 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.249 324 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.249 324 G C 0.031 174.991 174.900 0.101 0.000 0.981 324 G CA 0.096 45.252 45.100 0.094 0.000 0.665 324 G HN 0.504 nan 8.290 nan 0.000 0.528 325 I N 0.841 121.489 120.570 0.130 0.000 2.331 325 I HA 0.241 4.406 4.170 -0.009 0.000 0.292 325 I C 0.393 176.567 176.117 0.096 0.000 0.998 325 I CA -0.430 60.955 61.300 0.141 0.000 1.267 325 I CB 1.474 39.596 38.000 0.204 0.000 1.386 325 I HN 0.218 nan 8.210 nan 0.000 0.476 326 N N 6.701 125.440 118.700 0.066 0.000 2.621 326 N HA 0.337 5.072 4.740 -0.009 0.000 0.237 326 N C 1.018 176.534 175.510 0.011 0.000 0.997 326 N CA -0.397 52.665 53.050 0.019 0.000 0.918 326 N CB 0.820 39.297 38.487 -0.017 0.000 1.122 326 N HN 0.596 nan 8.380 nan 0.000 0.510 327 I N 2.509 123.102 120.570 0.038 0.000 2.163 327 I HA -0.309 3.856 4.170 -0.009 0.000 0.243 327 I C 2.490 178.608 176.117 0.001 0.000 1.085 327 I CA 1.180 62.539 61.300 0.098 0.000 1.347 327 I CB -0.184 37.882 38.000 0.110 0.000 1.044 327 I HN 0.622 nan 8.210 nan 0.000 0.408 328 K N 1.245 121.504 120.400 -0.236 0.000 2.127 328 K HA -0.208 4.106 4.320 -0.009 0.000 0.208 328 K C 1.952 178.332 176.600 -0.368 0.000 1.047 328 K CA 1.664 57.525 56.287 -0.710 0.000 0.927 328 K CB -0.049 31.838 32.500 -1.023 0.000 0.716 328 K HN 0.342 nan 8.250 nan 0.000 0.450 329 I N -0.191 120.240 120.570 -0.232 0.000 2.731 329 I HA -0.116 4.048 4.170 -0.009 0.000 0.260 329 I C 1.865 177.854 176.117 -0.214 0.000 1.138 329 I CA 0.704 61.893 61.300 -0.185 0.000 1.461 329 I CB -0.022 37.892 38.000 -0.143 0.000 1.128 329 I HN 0.162 nan 8.210 nan 0.000 0.438 330 E N 0.633 120.666 120.200 -0.278 0.000 2.122 330 E HA 0.001 4.345 4.350 -0.009 0.000 0.190 330 E C -0.242 175.772 176.600 -0.977 0.000 0.977 330 E CA 0.954 56.971 56.400 -0.638 0.000 0.820 330 E CB 0.256 29.515 29.700 -0.735 0.000 0.770 330 E HN 0.299 nan 8.360 nan 0.000 0.462 331 F N -0.201 119.741 119.950 -0.014 0.000 2.686 331 F HA 0.300 4.822 4.527 -0.008 0.000 0.365 331 F C -2.183 173.649 175.800 0.053 0.000 1.196 331 F CA -2.333 55.682 58.000 0.025 0.000 1.198 331 F CB 1.466 40.493 39.000 0.045 0.000 1.454 331 F HN -0.154 nan 8.300 nan 0.000 0.539 332 P HA -0.227 nan 4.420 nan 0.000 0.217 332 P C 1.607 179.005 177.300 0.163 0.000 1.162 332 P CA 1.735 64.914 63.100 0.131 0.000 0.901 332 P CB 0.419 32.163 31.700 0.073 0.000 0.793 333 E N -0.702 119.559 120.200 0.102 0.000 2.072 333 E HA -0.100 4.245 4.350 -0.009 0.000 0.191 333 E C 2.154 178.813 176.600 0.098 0.000 0.985 333 E CA 0.925 57.339 56.400 0.025 0.000 0.801 333 E CB -1.099 28.564 29.700 -0.061 0.000 0.750 333 E HN 0.076 nan 8.360 nan 0.000 0.452 334 V N 1.163 121.184 119.914 0.177 0.000 2.392 334 V HA -0.274 3.841 4.120 -0.009 0.000 0.249 334 V C 2.230 178.570 176.094 0.410 0.000 1.059 334 V CA 1.820 64.322 62.300 0.337 0.000 1.051 334 V CB -0.677 31.341 31.823 0.325 0.000 0.658 334 V HN 0.232 nan 8.190 nan 0.000 0.455 335 Y N 1.431 121.834 120.300 0.172 0.000 2.097 335 Y HA -0.272 4.273 4.550 -0.008 0.000 0.282 335 Y C 2.475 178.401 175.900 0.043 0.000 1.152 335 Y CA 1.967 60.123 58.100 0.093 0.000 1.136 335 Y CB -0.339 38.151 38.460 0.049 0.000 0.975 335 Y HN 0.197 nan 8.280 nan 0.000 0.498 336 K N -1.202 119.172 120.400 -0.044 0.000 2.057 336 K HA -0.238 4.077 4.320 -0.009 0.000 0.207 336 K C 1.916 178.438 176.600 -0.129 0.000 1.049 336 K CA 1.737 57.898 56.287 -0.211 0.000 0.931 336 K CB -0.767 31.670 32.500 -0.105 0.000 0.714 336 K HN 0.505 nan 8.250 nan 0.000 0.440 337 W N 1.582 122.767 121.300 -0.191 0.000 2.333 337 W HA -0.215 4.438 4.660 -0.011 0.000 0.316 337 W C 2.347 178.813 176.519 -0.089 0.000 1.215 337 W CA 1.999 59.234 57.345 -0.183 0.000 1.278 337 W CB -0.885 28.466 29.460 -0.183 0.000 1.154 337 W HN -0.048 nan 8.180 nan 0.000 0.486 338 T N 0.399 114.875 114.554 -0.130 0.000 2.904 338 T HA -0.124 4.221 4.350 -0.009 0.000 0.267 338 T C 1.924 176.480 174.700 -0.240 0.000 1.059 338 T CA 1.483 63.402 62.100 -0.301 0.000 1.137 338 T CB -0.309 68.485 68.868 -0.124 0.000 0.879 338 T HN -0.105 nan 8.240 nan 0.000 0.467 339 K N 0.381 120.590 120.400 -0.318 0.000 2.103 339 K HA -0.013 4.302 4.320 -0.009 0.000 0.204 339 K C 2.127 178.574 176.600 -0.254 0.000 1.052 339 K CA 1.008 57.078 56.287 -0.362 0.000 0.945 339 K CB -0.562 31.573 32.500 -0.609 0.000 0.722 339 K HN 0.509 nan 8.250 nan 0.000 0.443 340 H N 0.560 119.526 119.070 -0.173 0.000 2.321 340 H HA 0.012 4.564 4.556 -0.008 0.000 0.300 340 H C 2.144 177.469 175.328 -0.004 0.000 1.087 340 H CA 1.412 57.409 56.048 -0.086 0.000 1.319 340 H CB -0.016 29.683 29.762 -0.104 0.000 1.379 340 H HN 0.153 nan 8.280 nan 0.000 0.501 341 M N -0.648 119.020 119.600 0.113 0.000 2.175 341 M HA -0.147 4.327 4.480 -0.009 0.000 0.264 341 M C 2.209 178.491 176.300 -0.029 0.000 1.063 341 M CA 1.079 56.413 55.300 0.056 0.000 1.119 341 M CB -0.070 32.498 32.600 -0.053 0.000 1.377 341 M HN 0.125 nan 8.290 nan 0.000 0.415 342 M N -0.268 119.287 119.600 -0.074 0.000 2.296 342 M HA -0.110 4.365 4.480 -0.009 0.000 0.265 342 M C 1.830 178.090 176.300 -0.067 0.000 1.064 342 M CA 1.541 56.789 55.300 -0.086 0.000 1.109 342 M CB -0.898 31.637 32.600 -0.108 0.000 1.396 342 M HN 0.255 nan 8.290 nan 0.000 0.430 343 R N -0.339 120.132 120.500 -0.048 0.000 2.276 343 R HA 0.084 4.419 4.340 -0.009 0.000 0.203 343 R C 0.445 176.735 176.300 -0.016 0.000 1.017 343 R CA 0.027 56.108 56.100 -0.033 0.000 1.010 343 R CB -0.010 30.278 30.300 -0.021 0.000 0.900 343 R HN 0.362 nan 8.270 nan 0.000 0.469 344 R N 1.430 121.923 120.500 -0.011 0.000 2.489 344 R HA 0.019 4.354 4.340 -0.009 0.000 0.287 344 R C -1.762 174.520 176.300 -0.030 0.000 1.053 344 R CA -1.386 54.704 56.100 -0.017 0.000 1.036 344 R CB 0.345 30.630 30.300 -0.026 0.000 0.966 344 R HN -0.094 nan 8.270 nan 0.000 0.432 345 P HA -0.253 nan 4.420 nan 0.000 0.216 345 P C 0.924 178.209 177.300 -0.025 0.000 1.157 345 P CA 1.687 64.774 63.100 -0.023 0.000 0.880 345 P CB 0.180 31.870 31.700 -0.017 0.000 0.791 346 A N -0.926 121.874 122.820 -0.033 0.000 1.933 346 A HA -0.147 4.168 4.320 -0.009 0.000 0.218 346 A C 2.318 179.883 177.584 -0.033 0.000 1.175 346 A CA 1.754 53.772 52.037 -0.032 0.000 0.628 346 A CB -1.654 17.311 19.000 -0.059 0.000 0.814 346 A HN 0.050 nan 8.150 nan 0.000 0.444 347 V N 0.126 120.010 119.914 -0.051 0.000 2.358 347 V HA -0.232 3.883 4.120 -0.009 0.000 0.246 347 V C 2.390 178.439 176.094 -0.075 0.000 1.047 347 V CA 1.890 64.151 62.300 -0.064 0.000 1.035 347 V CB -0.660 31.119 31.823 -0.073 0.000 0.658 347 V HN 0.572 nan 8.190 nan 0.000 0.452 348 I N 0.109 120.640 120.570 -0.065 0.000 2.226 348 I HA -0.271 3.894 4.170 -0.009 0.000 0.245 348 I C 2.578 178.661 176.117 -0.056 0.000 1.100 348 I CA 1.810 63.067 61.300 -0.071 0.000 1.374 348 I CB -0.454 37.514 38.000 -0.052 0.000 1.057 348 I HN 0.301 nan 8.210 nan 0.000 0.413 349 K N 1.617 122.003 120.400 -0.024 0.000 2.032 349 K HA -0.240 4.075 4.320 -0.009 0.000 0.209 349 K C 2.211 178.829 176.600 0.031 0.000 1.048 349 K CA 1.830 58.122 56.287 0.008 0.000 0.927 349 K CB -0.165 32.352 32.500 0.028 0.000 0.712 349 K HN 0.292 nan 8.250 nan 0.000 0.441 350 A N 0.974 123.816 122.820 0.035 0.000 1.873 350 A HA -0.111 4.204 4.320 -0.009 0.000 0.215 350 A C 2.015 179.586 177.584 -0.021 0.000 1.186 350 A CA 1.198 53.286 52.037 0.084 0.000 0.616 350 A CB -0.512 18.532 19.000 0.073 0.000 0.823 350 A HN 0.304 nan 8.150 nan 0.000 0.442 351 L N -0.609 120.473 121.223 -0.235 0.000 2.201 351 L HA -0.012 4.322 4.340 -0.009 0.000 0.212 351 L C 2.464 179.134 176.870 -0.333 0.000 1.105 351 L CA 1.479 55.959 54.840 -0.601 0.000 0.775 351 L CB -0.636 41.115 42.059 -0.514 0.000 0.913 351 L HN 0.342 nan 8.230 nan 0.000 0.440 352 R N -0.771 119.657 120.500 -0.120 0.000 2.193 352 R HA 0.063 4.398 4.340 -0.009 0.000 0.213 352 R C 1.099 177.437 176.300 0.065 0.000 1.055 352 R CA 0.767 56.848 56.100 -0.031 0.000 0.995 352 R CB -0.010 30.279 30.300 -0.018 0.000 0.893 352 R HN 0.439 nan 8.270 nan 0.000 0.459 353 G N 0.893 109.776 108.800 0.138 0.000 2.132 353 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.228 353 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.228 353 G C -0.358 174.632 174.900 0.151 0.000 1.000 353 G CA 0.177 45.424 45.100 0.244 0.000 0.693 353 G HN 0.401 nan 8.290 nan 0.000 0.515 354 E N 0.000 120.257 120.200 0.095 0.000 2.725 354 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 354 E CA 0.000 56.421 56.400 0.035 0.000 0.976 354 E CB 0.000 29.715 29.700 0.024 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440