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 2e0z_1_C DATA FIRST_RESID 110 DATA SEQUENCE VEYFEKLRSA LLDGVNKGRS LLKHLPVTRI EGQSFRVDII KFEDGVRVVK DATA SEQUENCE QEYKPIPLLK KKFYVGIREL NDGTYDVSIA TKAGELLVKD EESLVIREIL DATA SEQUENCE STEGIKKMKL SSWDNPEEAL NDLMNALQEA SNASAGPFGL IINPKRYAKL DATA SEQUENCE LKIXXXXXXX XVEVLKEIFR GGIIVTLNID ENKVIIFANT PAVLDVVVGQ DATA SEQUENCE DVTLQELGPE GDDVAFLVSE AIGIRIKNPE AIVVLE 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 110 V HA 0.000 nan 4.120 nan 0.000 0.244 110 V C 0.000 176.266 176.094 0.287 0.000 1.182 110 V CA 0.000 62.464 62.300 0.273 0.000 1.235 110 V CB 0.000 31.998 31.823 0.292 0.000 1.184 111 E N 0.494 120.944 120.200 0.416 0.000 2.502 111 E HA 0.078 4.428 4.350 -0.000 0.000 0.206 111 E C 1.692 178.522 176.600 0.383 0.000 0.821 111 E CA 0.718 57.312 56.400 0.322 0.000 1.354 111 E CB -0.522 29.319 29.700 0.235 0.000 1.336 111 E HN 0.746 nan 8.360 nan 0.000 0.675 112 Y N 0.195 120.581 120.300 0.144 0.000 2.639 112 Y HA 0.212 4.762 4.550 -0.000 0.000 0.297 112 Y C 1.360 177.267 175.900 0.012 0.000 1.151 112 Y CA -0.233 57.879 58.100 0.021 0.000 1.335 112 Y CB -0.807 37.481 38.460 -0.287 0.000 0.994 112 Y HN 0.118 nan 8.280 nan 0.000 0.548 113 F N 1.850 121.612 119.950 -0.314 0.000 2.059 113 F HA 0.026 4.553 4.527 -0.000 0.000 0.289 113 F C 2.248 177.968 175.800 -0.134 0.000 1.128 113 F CA 1.691 59.483 58.000 -0.347 0.000 1.181 113 F CB -0.478 38.391 39.000 -0.218 0.000 1.012 113 F HN -0.093 nan 8.300 nan 0.000 0.473 114 E N 0.852 121.073 120.200 0.035 0.000 2.208 114 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 114 E C 2.092 178.631 176.600 -0.103 0.000 1.014 114 E CA 1.455 57.818 56.400 -0.062 0.000 0.819 114 E CB -0.327 29.419 29.700 0.076 0.000 0.735 114 E HN 0.514 nan 8.360 nan 0.000 0.469 115 K N -0.180 120.198 120.400 -0.037 0.000 2.076 115 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 115 K C 2.381 178.924 176.600 -0.095 0.000 1.051 115 K CA 0.443 56.727 56.287 -0.005 0.000 0.949 115 K CB -0.015 32.570 32.500 0.143 0.000 0.726 115 K HN 0.088 nan 8.250 nan 0.000 0.443 116 L N 0.767 121.867 121.223 -0.206 0.000 2.027 116 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 116 L C 2.750 179.433 176.870 -0.311 0.000 1.074 116 L CA 1.104 55.764 54.840 -0.300 0.000 0.745 116 L CB -0.429 41.361 42.059 -0.448 0.000 0.898 116 L HN 0.225 nan 8.230 nan 0.000 0.433 117 R N 0.002 120.248 120.500 -0.423 0.000 2.113 117 R HA -0.211 4.129 4.340 -0.000 0.000 0.244 117 R C 2.320 178.489 176.300 -0.218 0.000 1.142 117 R CA 2.239 58.108 56.100 -0.386 0.000 0.953 117 R CB -0.244 29.739 30.300 -0.528 0.000 0.860 117 R HN 0.236 nan 8.270 nan 0.000 0.438 118 S N 0.372 115.967 115.700 -0.174 0.000 2.348 118 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 118 S C 2.039 176.575 174.600 -0.107 0.000 1.033 118 S CA 1.254 59.388 58.200 -0.111 0.000 1.010 118 S CB -0.357 62.797 63.200 -0.077 0.000 0.891 118 S HN 0.610 nan 8.310 nan 0.000 0.442 119 A N 1.729 124.477 122.820 -0.120 0.000 1.986 119 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 119 A C 2.059 179.560 177.584 -0.140 0.000 1.171 119 A CA 1.177 53.141 52.037 -0.122 0.000 0.640 119 A CB -0.718 18.198 19.000 -0.140 0.000 0.811 119 A HN 0.465 nan 8.150 nan 0.000 0.451 120 L N -1.026 120.101 121.223 -0.160 0.000 2.005 120 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 120 L C 2.326 179.145 176.870 -0.086 0.000 1.072 120 L CA 1.883 56.645 54.840 -0.130 0.000 0.744 120 L CB -0.703 41.296 42.059 -0.100 0.000 0.895 120 L HN 0.306 nan 8.230 nan 0.000 0.433 121 L N 0.349 121.522 121.223 -0.082 0.000 1.961 121 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 121 L C 1.523 178.360 176.870 -0.055 0.000 1.072 121 L CA 1.562 56.366 54.840 -0.061 0.000 0.749 121 L CB -1.258 40.766 42.059 -0.059 0.000 0.889 121 L HN 0.272 nan 8.230 nan 0.000 0.432 122 D N -0.171 120.194 120.400 -0.058 0.000 2.924 122 D HA 0.105 4.745 4.640 -0.000 0.000 0.239 122 D C 1.197 177.465 176.300 -0.053 0.000 1.198 122 D CA 0.798 54.768 54.000 -0.050 0.000 0.958 122 D CB -0.045 40.727 40.800 -0.046 0.000 1.169 122 D HN 0.497 nan 8.370 nan 0.000 0.438 123 G N -1.291 107.477 108.800 -0.054 0.000 2.293 123 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.180 123 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.180 123 G C 1.318 176.192 174.900 -0.043 0.000 1.517 123 G CA -0.012 45.056 45.100 -0.053 0.000 0.645 123 G HN 0.257 nan 8.290 nan 0.000 1.119 124 V N 1.664 121.554 119.914 -0.041 0.000 2.535 124 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 124 V C 2.423 178.498 176.094 -0.032 0.000 1.045 124 V CA 1.595 63.876 62.300 -0.032 0.000 1.058 124 V CB -0.135 31.671 31.823 -0.029 0.000 0.689 124 V HN 0.246 nan 8.190 nan 0.000 0.461 125 N N 0.453 119.132 118.700 -0.035 0.000 2.188 125 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 125 N C 1.772 177.261 175.510 -0.035 0.000 1.018 125 N CA 1.125 54.153 53.050 -0.036 0.000 0.858 125 N CB -0.143 38.323 38.487 -0.036 0.000 0.989 125 N HN 0.484 nan 8.380 nan 0.000 0.426 126 K N -0.064 120.317 120.400 -0.032 0.000 2.296 126 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 126 K C 1.846 178.432 176.600 -0.024 0.000 1.048 126 K CA 0.728 56.999 56.287 -0.028 0.000 0.966 126 K CB 0.080 32.565 32.500 -0.027 0.000 0.754 126 K HN 0.145 nan 8.250 nan 0.000 0.466 127 G N 0.914 109.699 108.800 -0.024 0.000 2.539 127 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 127 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 127 G C 0.501 175.391 174.900 -0.017 0.000 1.141 127 G CA -0.246 44.843 45.100 -0.018 0.000 0.806 127 G HN 0.109 nan 8.290 nan 0.000 0.533 128 R N 0.470 120.954 120.500 -0.025 0.000 2.570 128 R HA 0.371 4.711 4.340 -0.000 0.000 0.277 128 R C 0.716 176.995 176.300 -0.035 0.000 1.039 128 R CA 0.404 56.486 56.100 -0.030 0.000 1.065 128 R CB 1.097 31.372 30.300 -0.042 0.000 0.964 128 R HN 0.237 nan 8.270 nan 0.000 0.428 129 S N 1.790 117.479 115.700 -0.019 0.000 3.889 129 S HA 0.005 4.475 4.470 -0.000 0.000 0.185 129 S C 1.176 175.799 174.600 0.038 0.000 0.937 129 S CA -0.265 57.937 58.200 0.003 0.000 0.985 129 S CB -0.379 62.848 63.200 0.046 0.000 1.299 129 S HN 0.493 nan 8.310 nan 0.000 0.673 130 L N 3.145 124.422 121.223 0.090 0.000 1.990 130 L HA 0.070 4.410 4.340 -0.000 0.000 0.213 130 L C 1.955 178.867 176.870 0.070 0.000 1.072 130 L CA 1.868 56.791 54.840 0.138 0.000 0.755 130 L CB -0.833 41.270 42.059 0.073 0.000 0.889 130 L HN 0.451 nan 8.230 nan 0.000 0.432 131 L N -0.346 120.879 121.223 0.004 0.000 2.450 131 L HA -0.221 4.119 4.340 -0.000 0.000 0.225 131 L C 2.295 179.128 176.870 -0.061 0.000 1.145 131 L CA 1.525 56.349 54.840 -0.027 0.000 0.801 131 L CB -0.950 41.090 42.059 -0.032 0.000 0.924 131 L HN 0.514 nan 8.230 nan 0.000 0.447 132 K N -1.784 118.536 120.400 -0.134 0.000 2.314 132 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 132 K C 1.670 178.108 176.600 -0.271 0.000 1.045 132 K CA 0.326 56.471 56.287 -0.236 0.000 0.988 132 K CB 0.240 32.531 32.500 -0.349 0.000 0.783 132 K HN 0.415 nan 8.250 nan 0.000 0.484 133 H N 0.358 119.448 119.070 0.034 0.000 2.520 133 H HA 0.153 4.709 4.556 -0.000 0.000 0.279 133 H C 0.795 176.164 175.328 0.068 0.000 0.990 133 H CA 0.234 56.319 56.048 0.062 0.000 1.288 133 H CB 0.252 30.079 29.762 0.109 0.000 1.446 133 H HN 0.002 nan 8.280 nan 0.000 0.538 134 L N 3.572 124.877 121.223 0.137 0.000 2.417 134 L HA 0.194 4.533 4.340 -0.000 0.000 0.268 134 L C -1.794 175.087 176.870 0.018 0.000 1.158 134 L CA -1.855 53.024 54.840 0.064 0.000 0.819 134 L CB 0.343 42.391 42.059 -0.019 0.000 1.112 134 L HN -0.033 nan 8.230 nan 0.000 0.458 135 P HA 0.194 nan 4.420 nan 0.000 0.275 135 P C -0.963 176.311 177.300 -0.043 0.000 1.228 135 P CA -0.205 62.886 63.100 -0.016 0.000 0.786 135 P CB 1.656 33.347 31.700 -0.016 0.000 0.927 136 V N 2.429 122.316 119.914 -0.044 0.000 2.823 136 V HA 0.542 4.662 4.120 -0.000 0.000 0.312 136 V C 0.024 176.082 176.094 -0.060 0.000 1.072 136 V CA -0.290 61.974 62.300 -0.059 0.000 0.937 136 V CB 2.375 34.168 31.823 -0.051 0.000 1.013 136 V HN 0.620 nan 8.190 nan 0.000 0.430 137 T N 3.190 117.698 114.554 -0.077 0.000 2.921 137 T HA 0.533 4.883 4.350 -0.000 0.000 0.297 137 T C -0.531 174.130 174.700 -0.066 0.000 1.013 137 T CA -0.732 61.326 62.100 -0.070 0.000 0.990 137 T CB 1.650 70.467 68.868 -0.085 0.000 1.023 137 T HN 0.502 nan 8.240 nan 0.000 0.447 138 R N 2.050 122.525 120.500 -0.041 0.000 2.308 138 R HA 0.598 4.938 4.340 -0.000 0.000 0.305 138 R C -0.504 175.786 176.300 -0.016 0.000 1.053 138 R CA -0.411 55.673 56.100 -0.026 0.000 0.957 138 R CB 0.390 30.681 30.300 -0.015 0.000 1.022 138 R HN 0.425 nan 8.270 nan 0.000 0.461 139 I N 1.927 122.495 120.570 -0.003 0.000 2.499 139 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 139 I C -0.371 175.768 176.117 0.037 0.000 1.048 139 I CA -0.531 60.782 61.300 0.023 0.000 1.062 139 I CB 1.970 39.996 38.000 0.043 0.000 1.238 139 I HN 0.648 nan 8.210 nan 0.000 0.426 140 E N 4.776 124.998 120.200 0.037 0.000 2.001 140 E HA 0.569 4.919 4.350 -0.000 0.000 0.279 140 E C -0.019 176.609 176.600 0.047 0.000 1.045 140 E CA -0.180 56.241 56.400 0.036 0.000 0.833 140 E CB 0.754 30.470 29.700 0.026 0.000 1.077 140 E HN 0.907 nan 8.360 nan 0.000 0.397 141 G N 2.837 111.669 108.800 0.054 0.000 2.317 141 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.293 141 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.293 141 G C -0.225 174.714 174.900 0.065 0.000 1.287 141 G CA -0.522 44.613 45.100 0.058 0.000 0.850 141 G HN 0.450 nan 8.290 nan 0.000 0.515 142 Q N -1.010 118.824 119.800 0.057 0.000 2.280 142 Q HA 0.301 4.641 4.340 -0.000 0.000 0.228 142 Q C 0.731 176.762 176.000 0.051 0.000 0.857 142 Q CA 0.722 56.555 55.803 0.050 0.000 0.939 142 Q CB 0.937 29.689 28.738 0.023 0.000 1.114 142 Q HN 0.692 nan 8.270 nan 0.000 0.514 143 S N -0.237 115.498 115.700 0.057 0.000 2.595 143 S HA 0.769 5.239 4.470 -0.000 0.000 0.281 143 S C -0.802 173.860 174.600 0.103 0.000 1.117 143 S CA -0.939 57.258 58.200 -0.004 0.000 0.873 143 S CB 1.484 64.662 63.200 -0.036 0.000 1.108 143 S HN 0.216 nan 8.310 nan 0.000 0.477 144 F N -1.166 118.835 119.950 0.085 0.000 2.629 144 F HA 0.776 5.303 4.527 0.000 0.000 0.316 144 F C -0.569 175.248 175.800 0.028 0.000 1.081 144 F CA -1.331 56.706 58.000 0.061 0.000 0.954 144 F CB 1.421 40.431 39.000 0.017 0.000 1.337 144 F HN 0.815 nan 8.300 nan 0.000 0.474 145 R N 1.825 122.458 120.500 0.222 0.000 2.346 145 R HA 0.700 5.040 4.340 -0.000 0.000 0.311 145 R C -1.836 174.500 176.300 0.060 0.000 0.983 145 R CA -0.794 55.215 56.100 -0.152 0.000 0.880 145 R CB 1.771 31.872 30.300 -0.332 0.000 1.100 145 R HN 0.849 nan 8.270 nan 0.000 0.453 146 V N 4.928 124.826 119.914 -0.027 0.000 2.394 146 V HA 0.269 4.389 4.120 -0.000 0.000 0.282 146 V C -1.063 175.006 176.094 -0.042 0.000 1.031 146 V CA -0.494 61.843 62.300 0.060 0.000 0.881 146 V CB 1.636 33.532 31.823 0.123 0.000 0.982 146 V HN 0.811 nan 8.190 nan 0.000 0.451 147 D N 6.455 126.842 120.400 -0.023 0.000 2.349 147 D HA 0.341 4.981 4.640 -0.000 0.000 0.232 147 D C -0.366 175.928 176.300 -0.010 0.000 1.071 147 D CA -0.165 53.818 54.000 -0.029 0.000 0.832 147 D CB 1.982 42.768 40.800 -0.023 0.000 1.086 147 D HN 0.330 nan 8.370 nan 0.000 0.504 148 I N 3.271 123.837 120.570 -0.007 0.000 2.363 148 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 148 I C 0.454 176.579 176.117 0.013 0.000 1.075 148 I CA -0.137 61.167 61.300 0.006 0.000 1.333 148 I CB 0.320 38.325 38.000 0.008 0.000 1.415 148 I HN 0.179 nan 8.210 nan 0.000 0.502 149 I N 7.818 128.399 120.570 0.019 0.000 2.304 149 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 149 I C 0.267 176.414 176.117 0.050 0.000 1.018 149 I CA -0.524 60.794 61.300 0.031 0.000 1.260 149 I CB 0.197 38.213 38.000 0.026 0.000 1.390 149 I HN 0.407 nan 8.210 nan 0.000 0.475 150 K N 5.093 125.533 120.400 0.065 0.000 2.409 150 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 150 K C -1.208 175.491 176.600 0.166 0.000 1.036 150 K CA -0.885 55.460 56.287 0.097 0.000 0.871 150 K CB 2.404 34.943 32.500 0.065 0.000 1.374 150 K HN 0.254 nan 8.250 nan 0.000 0.459 151 F N 1.532 121.486 119.950 0.005 0.000 2.388 151 F HA 0.316 4.843 4.527 -0.000 0.000 0.358 151 F C -0.695 175.108 175.800 0.005 0.000 1.122 151 F CA -0.602 57.401 58.000 0.005 0.000 1.056 151 F CB 0.863 39.866 39.000 0.005 0.000 1.155 151 F HN 0.417 nan 8.300 nan 0.000 0.461 152 E N 4.916 124.809 120.200 -0.513 0.000 2.642 152 E HA 0.123 4.473 4.350 -0.000 0.000 0.284 152 E C -1.229 175.067 176.600 -0.507 0.000 1.039 152 E CA -0.359 55.759 56.400 -0.469 0.000 0.777 152 E CB 0.711 30.293 29.700 -0.196 0.000 1.473 152 E HN 0.618 nan 8.360 nan 0.000 0.388 153 D N 2.779 122.738 120.400 -0.735 0.000 2.746 153 D HA -0.170 4.470 4.640 -0.000 0.000 0.241 153 D C -0.229 175.904 176.300 -0.280 0.000 1.140 153 D CA 2.111 55.860 54.000 -0.418 0.000 0.707 153 D CB -0.962 39.717 40.800 -0.202 0.000 1.034 153 D HN 0.875 nan 8.370 nan 0.000 0.423 154 G N -1.677 106.921 108.800 -0.335 0.000 2.539 154 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 154 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 154 G C -0.467 174.628 174.900 0.325 0.000 1.258 154 G CA -0.436 44.806 45.100 0.237 0.000 0.846 154 G HN 0.841 nan 8.290 nan 0.000 0.647 155 V N 1.598 121.736 119.914 0.373 0.000 2.479 155 V HA 0.568 4.688 4.120 -0.000 0.000 0.281 155 V C 0.905 177.076 176.094 0.129 0.000 1.031 155 V CA 0.867 63.323 62.300 0.260 0.000 1.038 155 V CB 0.918 32.826 31.823 0.143 0.000 0.981 155 V HN 0.977 nan 8.190 nan 0.000 0.478 156 R N 3.259 123.815 120.500 0.093 0.000 2.799 156 R HA 0.691 5.031 4.340 -0.000 0.000 0.270 156 R C -1.576 174.743 176.300 0.031 0.000 1.010 156 R CA -0.715 55.410 56.100 0.042 0.000 0.916 156 R CB 2.241 32.547 30.300 0.010 0.000 1.228 156 R HN 0.432 nan 8.270 nan 0.000 0.469 157 V N 3.449 123.374 119.914 0.017 0.000 2.368 157 V HA 0.167 4.287 4.120 -0.000 0.000 0.266 157 V C 0.840 176.937 176.094 0.005 0.000 1.045 157 V CA -0.463 61.843 62.300 0.010 0.000 0.899 157 V CB 1.094 32.919 31.823 0.004 0.000 1.006 157 V HN 0.676 nan 8.190 nan 0.000 0.470 158 V N 2.916 122.834 119.914 0.006 0.000 2.725 158 V HA 0.164 4.284 4.120 -0.000 0.000 0.247 158 V C 0.858 176.952 176.094 0.000 0.000 1.058 158 V CA 1.120 63.421 62.300 0.002 0.000 1.080 158 V CB -0.240 31.586 31.823 0.005 0.000 0.713 158 V HN 0.845 nan 8.190 nan 0.000 0.465 159 K N 0.425 120.824 120.400 -0.002 0.000 2.501 159 K HA 0.391 4.711 4.320 -0.000 0.000 0.252 159 K C -1.162 175.423 176.600 -0.024 0.000 0.934 159 K CA -0.532 55.751 56.287 -0.007 0.000 0.797 159 K CB 2.293 34.792 32.500 -0.002 0.000 1.270 159 K HN 0.089 nan 8.250 nan 0.000 0.431 160 Q N 1.606 121.387 119.800 -0.032 0.000 2.195 160 Q HA 0.415 4.755 4.340 -0.000 0.000 0.250 160 Q C -0.970 174.969 176.000 -0.103 0.000 0.988 160 Q CA -0.495 55.255 55.803 -0.088 0.000 0.911 160 Q CB 2.091 30.793 28.738 -0.060 0.000 1.258 160 Q HN 0.720 nan 8.270 nan 0.000 0.475 161 E N 0.355 120.408 120.200 -0.245 0.000 2.745 161 E HA 0.215 4.565 4.350 -0.000 0.000 0.306 161 E C -1.917 174.472 176.600 -0.351 0.000 1.090 161 E CA -0.162 56.140 56.400 -0.163 0.000 0.893 161 E CB 0.881 30.540 29.700 -0.067 0.000 1.205 161 E HN 0.460 nan 8.360 nan 0.000 0.438 162 Y N 2.409 122.666 120.300 -0.072 0.000 2.335 162 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 162 Y C 0.196 175.950 175.900 -0.244 0.000 0.977 162 Y CA -0.692 57.320 58.100 -0.146 0.000 1.114 162 Y CB 1.422 39.817 38.460 -0.109 0.000 1.182 162 Y HN 0.135 nan 8.280 nan 0.000 0.463 163 K N 4.540 124.707 120.400 -0.389 0.000 2.328 163 K HA 0.548 4.868 4.320 -0.000 0.000 0.246 163 K C -3.075 173.152 176.600 -0.621 0.000 0.955 163 K CA -2.069 53.901 56.287 -0.529 0.000 0.817 163 K CB 2.336 34.393 32.500 -0.737 0.000 1.208 163 K HN 0.320 nan 8.250 nan 0.000 0.432 164 P HA 0.450 nan 4.420 nan 0.000 0.299 164 P C -0.455 176.791 177.300 -0.091 0.000 1.323 164 P CA -0.650 62.339 63.100 -0.185 0.000 0.896 164 P CB 1.062 32.708 31.700 -0.089 0.000 1.081 165 I N 4.948 125.539 120.570 0.034 0.000 2.322 165 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 165 I C -1.502 174.662 176.117 0.077 0.000 1.060 165 I CA -2.012 59.380 61.300 0.153 0.000 1.309 165 I CB 0.640 38.764 38.000 0.206 0.000 1.415 165 I HN 0.163 nan 8.210 nan 0.000 0.492 166 P HA 0.142 nan 4.420 nan 0.000 0.274 166 P C -0.852 176.471 177.300 0.038 0.000 1.237 166 P CA -0.579 62.544 63.100 0.039 0.000 0.793 166 P CB 1.589 33.309 31.700 0.034 0.000 0.977 167 L N 2.221 123.460 121.223 0.026 0.000 2.292 167 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 167 L C -0.605 176.276 176.870 0.018 0.000 1.065 167 L CA -0.383 54.470 54.840 0.022 0.000 0.806 167 L CB 0.216 42.284 42.059 0.015 0.000 1.175 167 L HN 0.241 nan 8.230 nan 0.000 0.431 168 L N 6.149 127.383 121.223 0.018 0.000 2.287 168 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 168 L C -0.506 176.371 176.870 0.013 0.000 1.022 168 L CA -0.616 54.233 54.840 0.016 0.000 0.814 168 L CB 1.144 43.213 42.059 0.016 0.000 1.217 168 L HN 0.691 nan 8.230 nan 0.000 0.420 169 K N 2.586 122.993 120.400 0.011 0.000 2.435 169 K HA 0.857 5.177 4.320 -0.000 0.000 0.251 169 K C -1.310 175.297 176.600 0.011 0.000 0.954 169 K CA -1.211 55.080 56.287 0.006 0.000 0.820 169 K CB 2.785 35.283 32.500 -0.003 0.000 1.292 169 K HN 0.079 nan 8.250 nan 0.000 0.436 170 K N 1.430 121.836 120.400 0.010 0.000 2.561 170 K HA 0.252 4.572 4.320 -0.000 0.000 0.254 170 K C -1.859 174.742 176.600 0.002 0.000 0.942 170 K CA -0.622 55.679 56.287 0.024 0.000 0.818 170 K CB 1.338 33.869 32.500 0.051 0.000 1.306 170 K HN 0.708 nan 8.250 nan 0.000 0.435 171 K N 2.909 123.287 120.400 -0.036 0.000 2.328 171 K HA 0.668 4.988 4.320 -0.000 0.000 0.246 171 K C -0.935 175.588 176.600 -0.129 0.000 0.955 171 K CA -0.560 55.616 56.287 -0.185 0.000 0.817 171 K CB 1.292 33.614 32.500 -0.296 0.000 1.208 171 K HN 0.451 nan 8.250 nan 0.000 0.432 172 F N -1.233 118.570 119.950 -0.244 0.000 2.613 172 F HA 0.648 5.175 4.527 -0.000 0.000 0.310 172 F C -1.687 174.002 175.800 -0.185 0.000 1.085 172 F CA -1.411 56.492 58.000 -0.161 0.000 0.945 172 F CB 1.149 40.120 39.000 -0.049 0.000 1.298 172 F HN 0.381 nan 8.300 nan 0.000 0.455 173 Y N 1.291 121.843 120.300 0.420 0.000 2.376 173 Y HA 0.690 5.239 4.550 -0.000 0.000 0.340 173 Y C -0.739 175.388 175.900 0.379 0.000 0.965 173 Y CA -1.455 56.861 58.100 0.360 0.000 1.078 173 Y CB 2.184 40.761 38.460 0.195 0.000 1.193 173 Y HN 0.580 nan 8.280 nan 0.000 0.452 174 V N 2.672 122.936 119.914 0.583 0.000 2.417 174 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 174 V C 0.641 176.940 176.094 0.341 0.000 1.024 174 V CA -1.153 61.392 62.300 0.407 0.000 0.861 174 V CB 1.370 33.407 31.823 0.357 0.000 0.985 174 V HN 1.013 nan 8.190 nan 0.000 0.436 175 G N 3.786 112.734 108.800 0.247 0.000 2.349 175 G HA2 0.100 4.060 3.960 -0.000 0.000 0.232 175 G HA3 0.100 4.060 3.960 -0.000 0.000 0.232 175 G C 1.019 176.030 174.900 0.185 0.000 1.240 175 G CA -0.285 44.927 45.100 0.186 0.000 0.870 175 G HN 0.562 nan 8.290 nan 0.000 0.528 176 I N 1.812 122.464 120.570 0.138 0.000 2.113 176 I HA -0.154 4.016 4.170 -0.000 0.000 0.238 176 I C 2.719 178.894 176.117 0.096 0.000 1.070 176 I CA 1.361 62.728 61.300 0.113 0.000 1.332 176 I CB -1.134 36.909 38.000 0.072 0.000 1.044 176 I HN 0.760 nan 8.210 nan 0.000 0.402 177 R N 1.277 121.826 120.500 0.082 0.000 2.154 177 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 177 R C 2.263 178.619 176.300 0.095 0.000 1.121 177 R CA 2.494 58.636 56.100 0.070 0.000 0.915 177 R CB -0.191 30.145 30.300 0.060 0.000 0.856 177 R HN 0.405 nan 8.270 nan 0.000 0.431 178 E N 0.877 121.155 120.200 0.130 0.000 2.114 178 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 178 E C 2.217 178.993 176.600 0.293 0.000 1.008 178 E CA 1.574 58.086 56.400 0.187 0.000 0.810 178 E CB -0.661 29.174 29.700 0.224 0.000 0.739 178 E HN 0.509 nan 8.360 nan 0.000 0.456 179 L N 0.898 122.268 121.223 0.245 0.000 2.191 179 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 179 L C 2.206 179.077 176.870 0.003 0.000 1.103 179 L CA 0.907 55.834 54.840 0.145 0.000 0.769 179 L CB -0.452 41.652 42.059 0.075 0.000 0.908 179 L HN 0.118 nan 8.230 nan 0.000 0.438 180 N N 0.240 118.955 118.700 0.024 0.000 2.220 180 N HA -0.117 4.622 4.740 -0.000 0.000 0.182 180 N C 1.165 176.688 175.510 0.023 0.000 1.023 180 N CA 1.468 54.509 53.050 -0.015 0.000 0.856 180 N CB -0.155 38.329 38.487 -0.006 0.000 0.997 180 N HN 0.442 nan 8.380 nan 0.000 0.429 181 D N -0.386 120.043 120.400 0.048 0.000 2.319 181 D HA 0.105 4.745 4.640 -0.000 0.000 0.230 181 D C 1.049 177.366 176.300 0.028 0.000 1.094 181 D CA 0.268 54.288 54.000 0.032 0.000 0.856 181 D CB -0.551 40.264 40.800 0.024 0.000 0.915 181 D HN 0.228 nan 8.370 nan 0.000 0.517 182 G N 0.610 109.459 108.800 0.083 0.000 2.187 182 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 182 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 182 G C 0.849 175.583 174.900 -0.275 0.000 1.000 182 G CA 0.991 46.090 45.100 -0.002 0.000 0.718 182 G HN 0.740 nan 8.290 nan 0.000 0.519 183 T N -1.666 112.808 114.554 -0.132 0.000 3.251 183 T HA 0.510 4.860 4.350 -0.000 0.000 0.259 183 T C 0.724 175.347 174.700 -0.129 0.000 0.998 183 T CA -0.016 61.986 62.100 -0.163 0.000 0.905 183 T CB -0.368 68.468 68.868 -0.052 0.000 1.067 183 T HN 0.933 nan 8.240 nan 0.000 0.569 184 Y N -0.436 119.890 120.300 0.044 0.000 2.336 184 Y HA 0.607 5.157 4.550 -0.000 0.000 0.331 184 Y C 0.145 176.056 175.900 0.017 0.000 1.211 184 Y CA -2.073 56.057 58.100 0.051 0.000 1.346 184 Y CB 0.312 38.828 38.460 0.095 0.000 1.271 184 Y HN -0.035 nan 8.280 nan 0.000 0.538 185 D N 2.893 123.390 120.400 0.161 0.000 2.411 185 D HA 0.130 4.770 4.640 -0.000 0.000 0.225 185 D C 0.874 177.216 176.300 0.070 0.000 1.156 185 D CA -0.401 53.636 54.000 0.063 0.000 0.874 185 D CB 1.020 41.835 40.800 0.024 0.000 1.034 185 D HN 0.558 nan 8.370 nan 0.000 0.502 186 V N 2.424 122.388 119.914 0.084 0.000 2.828 186 V HA -0.212 3.908 4.120 -0.000 0.000 0.260 186 V C 2.245 178.265 176.094 -0.124 0.000 1.101 186 V CA 1.208 63.508 62.300 0.001 0.000 1.123 186 V CB -0.836 31.000 31.823 0.021 0.000 0.704 186 V HN 0.383 nan 8.190 nan 0.000 0.493 187 S N 0.452 116.098 115.700 -0.090 0.000 2.419 187 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 187 S C 1.832 176.329 174.600 -0.172 0.000 1.019 187 S CA 1.796 59.930 58.200 -0.110 0.000 0.982 187 S CB -0.458 62.702 63.200 -0.066 0.000 0.789 187 S HN 0.618 nan 8.310 nan 0.000 0.490 188 I N 1.759 122.208 120.570 -0.202 0.000 2.091 188 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 188 I C 2.755 178.534 176.117 -0.564 0.000 1.061 188 I CA 1.363 62.490 61.300 -0.288 0.000 1.317 188 I CB -0.649 37.194 38.000 -0.262 0.000 1.031 188 I HN 0.296 nan 8.210 nan 0.000 0.401 189 A N 0.272 122.579 122.820 -0.854 0.000 1.917 189 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 189 A C 2.374 179.684 177.584 -0.456 0.000 1.182 189 A CA 2.714 54.132 52.037 -1.033 0.000 0.633 189 A CB -1.249 17.287 19.000 -0.773 0.000 0.819 189 A HN 0.444 nan 8.150 nan 0.000 0.448 190 T N -0.188 114.186 114.554 -0.299 0.000 2.622 190 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 190 T C 2.066 176.685 174.700 -0.135 0.000 1.047 190 T CA 1.959 63.956 62.100 -0.172 0.000 1.159 190 T CB -0.269 68.524 68.868 -0.126 0.000 0.863 190 T HN 0.506 nan 8.240 nan 0.000 0.422 191 K N 1.906 122.226 120.400 -0.133 0.000 2.074 191 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 191 K C 2.211 178.778 176.600 -0.055 0.000 1.048 191 K CA 1.770 58.011 56.287 -0.077 0.000 0.926 191 K CB -1.027 31.437 32.500 -0.060 0.000 0.713 191 K HN 0.295 nan 8.250 nan 0.000 0.444 192 A N -0.036 122.734 122.820 -0.084 0.000 1.851 192 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 192 A C 2.499 180.090 177.584 0.013 0.000 1.195 192 A CA 2.310 54.357 52.037 0.017 0.000 0.622 192 A CB -1.601 17.474 19.000 0.126 0.000 0.831 192 A HN 0.491 nan 8.150 nan 0.000 0.444 193 G N -0.391 108.394 108.800 -0.026 0.000 2.469 193 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 193 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 193 G C 1.383 176.273 174.900 -0.016 0.000 1.150 193 G CA 1.109 46.198 45.100 -0.019 0.000 0.763 193 G HN 0.699 nan 8.290 nan 0.000 0.561 194 E N 0.228 120.412 120.200 -0.026 0.000 2.070 194 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 194 E C 2.606 179.203 176.600 -0.004 0.000 1.004 194 E CA 0.890 57.279 56.400 -0.017 0.000 0.805 194 E CB -0.287 29.401 29.700 -0.020 0.000 0.744 194 E HN 0.434 nan 8.360 nan 0.000 0.451 195 L N 0.499 121.724 121.223 0.004 0.000 2.027 195 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 195 L C 2.637 179.516 176.870 0.016 0.000 1.074 195 L CA 0.451 55.299 54.840 0.014 0.000 0.745 195 L CB -0.429 41.645 42.059 0.025 0.000 0.898 195 L HN 0.151 nan 8.230 nan 0.000 0.433 196 L N -0.224 121.010 121.223 0.018 0.000 1.978 196 L HA -0.231 4.109 4.340 -0.000 0.000 0.218 196 L C 2.448 179.324 176.870 0.009 0.000 1.075 196 L CA 1.868 56.718 54.840 0.017 0.000 0.767 196 L CB -0.530 41.540 42.059 0.018 0.000 0.890 196 L HN -0.061 nan 8.230 nan 0.000 0.434 197 V N 0.207 120.122 119.914 0.003 0.000 2.282 197 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 197 V C 2.731 178.827 176.094 0.002 0.000 1.057 197 V CA 2.263 64.562 62.300 -0.001 0.000 1.032 197 V CB -0.938 30.881 31.823 -0.007 0.000 0.645 197 V HN 0.562 nan 8.190 nan 0.000 0.447 198 K N 0.062 120.465 120.400 0.005 0.000 2.044 198 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 198 K C 1.829 178.435 176.600 0.010 0.000 1.049 198 K CA 2.464 58.755 56.287 0.008 0.000 0.927 198 K CB -0.420 32.085 32.500 0.010 0.000 0.713 198 K HN 0.501 nan 8.250 nan 0.000 0.443 199 D N 0.417 120.823 120.400 0.011 0.000 2.097 199 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 199 D C 1.891 178.197 176.300 0.010 0.000 0.989 199 D CA 1.304 55.311 54.000 0.013 0.000 0.827 199 D CB -0.108 40.702 40.800 0.015 0.000 0.966 199 D HN 0.441 nan 8.370 nan 0.000 0.456 200 E N 0.766 120.971 120.200 0.008 0.000 2.058 200 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 200 E C 1.918 178.519 176.600 0.002 0.000 0.997 200 E CA 1.272 57.675 56.400 0.005 0.000 0.801 200 E CB -0.035 29.666 29.700 0.001 0.000 0.746 200 E HN 0.312 nan 8.360 nan 0.000 0.450 201 E N 0.351 120.552 120.200 0.002 0.000 2.031 201 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 201 E C 2.164 178.767 176.600 0.004 0.000 0.994 201 E CA 1.938 58.339 56.400 0.002 0.000 0.800 201 E CB -0.078 29.627 29.700 0.007 0.000 0.752 201 E HN 0.363 nan 8.360 nan 0.000 0.447 202 S N 1.011 116.715 115.700 0.007 0.000 2.447 202 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 202 S C 2.015 176.620 174.600 0.007 0.000 1.006 202 S CA 0.696 58.901 58.200 0.009 0.000 0.957 202 S CB -0.272 62.934 63.200 0.011 0.000 0.773 202 S HN 0.336 nan 8.310 nan 0.000 0.507 203 L N 2.024 123.251 121.223 0.007 0.000 2.027 203 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 203 L C 2.362 179.234 176.870 0.005 0.000 1.074 203 L CA 1.625 56.470 54.840 0.009 0.000 0.745 203 L CB -1.208 40.859 42.059 0.013 0.000 0.898 203 L HN 0.287 nan 8.230 nan 0.000 0.433 204 V N 0.912 120.823 119.914 -0.005 0.000 2.255 204 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 204 V C 2.730 178.809 176.094 -0.025 0.000 1.051 204 V CA 2.271 64.559 62.300 -0.020 0.000 1.018 204 V CB -0.416 31.384 31.823 -0.038 0.000 0.641 204 V HN 0.380 nan 8.190 nan 0.000 0.445 205 I N -0.674 119.885 120.570 -0.018 0.000 2.118 205 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 205 I C 2.795 178.910 176.117 -0.003 0.000 1.070 205 I CA 1.919 63.212 61.300 -0.012 0.000 1.327 205 I CB -0.520 37.482 38.000 0.003 0.000 1.034 205 I HN 0.232 nan 8.210 nan 0.000 0.405 206 R N 0.834 121.336 120.500 0.003 0.000 2.096 206 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 206 R C 2.204 178.509 176.300 0.008 0.000 1.139 206 R CA 1.909 58.014 56.100 0.008 0.000 0.952 206 R CB -0.197 30.109 30.300 0.010 0.000 0.854 206 R HN 0.432 nan 8.270 nan 0.000 0.436 207 E N 0.014 120.219 120.200 0.007 0.000 2.150 207 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 207 E C 2.089 178.693 176.600 0.006 0.000 0.985 207 E CA 1.100 57.507 56.400 0.012 0.000 0.814 207 E CB -0.052 29.661 29.700 0.022 0.000 0.752 207 E HN 0.432 nan 8.360 nan 0.000 0.466 208 I N 1.057 121.622 120.570 -0.010 0.000 2.142 208 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 208 I C 2.387 178.506 176.117 0.004 0.000 1.078 208 I CA 1.018 62.307 61.300 -0.017 0.000 1.343 208 I CB -0.284 37.687 38.000 -0.049 0.000 1.046 208 I HN 0.104 nan 8.210 nan 0.000 0.405 209 L N 0.542 121.771 121.223 0.009 0.000 2.263 209 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 209 L C 1.834 178.714 176.870 0.018 0.000 1.111 209 L CA 1.344 56.195 54.840 0.018 0.000 0.773 209 L CB -0.545 41.525 42.059 0.018 0.000 0.906 209 L HN 0.393 nan 8.230 nan 0.000 0.439 210 S N -3.154 112.555 115.700 0.015 0.000 2.588 210 S HA 0.177 4.647 4.470 -0.000 0.000 0.245 210 S C 0.463 175.073 174.600 0.017 0.000 1.021 210 S CA -0.684 57.525 58.200 0.016 0.000 1.006 210 S CB 0.010 63.218 63.200 0.014 0.000 0.830 210 S HN 0.060 nan 8.310 nan 0.000 0.468 211 T N 2.552 117.117 114.554 0.019 0.000 2.899 211 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 211 T C 1.058 175.771 174.700 0.022 0.000 1.004 211 T CA -0.567 61.545 62.100 0.021 0.000 1.043 211 T CB 1.097 69.978 68.868 0.021 0.000 1.013 211 T HN 0.151 nan 8.240 nan 0.000 0.518 212 E N 2.069 122.281 120.200 0.021 0.000 1.995 212 E HA -0.143 4.207 4.350 -0.000 0.000 0.207 212 E C 2.392 179.006 176.600 0.023 0.000 1.016 212 E CA 1.760 58.172 56.400 0.020 0.000 0.865 212 E CB -0.935 28.776 29.700 0.019 0.000 0.797 212 E HN 0.845 nan 8.360 nan 0.000 0.491 213 G N 2.320 111.135 108.800 0.026 0.000 2.432 213 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 213 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 213 G C 1.137 176.058 174.900 0.035 0.000 1.135 213 G CA 0.741 45.858 45.100 0.029 0.000 0.767 213 G HN 0.452 nan 8.290 nan 0.000 0.550 214 I N -0.902 119.691 120.570 0.039 0.000 3.248 214 I HA -0.050 4.120 4.170 -0.000 0.000 0.344 214 I C -0.265 175.880 176.117 0.046 0.000 1.190 214 I CA 0.351 61.679 61.300 0.048 0.000 1.489 214 I CB 0.204 38.233 38.000 0.047 0.000 1.285 214 I HN -0.074 nan 8.210 nan 0.000 0.516 215 K N 6.370 126.802 120.400 0.054 0.000 2.205 215 K HA 0.438 4.758 4.320 -0.000 0.000 0.279 215 K C -0.620 176.010 176.600 0.050 0.000 1.027 215 K CA -0.692 55.623 56.287 0.048 0.000 0.932 215 K CB 1.189 33.718 32.500 0.048 0.000 1.032 215 K HN 0.552 nan 8.250 nan 0.000 0.466 216 K N 3.150 123.575 120.400 0.041 0.000 2.221 216 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 216 K C -0.365 176.257 176.600 0.037 0.000 0.944 216 K CA -0.428 55.882 56.287 0.039 0.000 0.823 216 K CB 1.638 34.156 32.500 0.030 0.000 1.113 216 K HN 0.354 nan 8.250 nan 0.000 0.431 217 M N 1.038 120.663 119.600 0.041 0.000 2.719 217 M HA 0.366 4.846 4.480 -0.000 0.000 0.291 217 M C -0.757 175.563 176.300 0.034 0.000 1.264 217 M CA -1.014 54.310 55.300 0.040 0.000 0.811 217 M CB 2.203 34.834 32.600 0.051 0.000 1.756 217 M HN 0.338 nan 8.290 nan 0.000 0.464 218 K N 2.222 122.641 120.400 0.032 0.000 2.285 218 K HA 0.336 4.656 4.320 -0.000 0.000 0.286 218 K C -1.314 175.302 176.600 0.027 0.000 1.072 218 K CA -0.391 55.909 56.287 0.022 0.000 0.913 218 K CB 0.660 33.172 32.500 0.019 0.000 1.067 218 K HN 0.506 nan 8.250 nan 0.000 0.479 219 L N 4.146 125.366 121.223 -0.006 0.000 2.260 219 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 219 L C -0.713 176.101 176.870 -0.093 0.000 1.057 219 L CA 0.323 55.136 54.840 -0.045 0.000 0.811 219 L CB 1.184 43.177 42.059 -0.111 0.000 1.184 219 L HN 0.617 nan 8.230 nan 0.000 0.429 220 S N 3.389 119.053 115.700 -0.060 0.000 2.457 220 S HA 0.302 4.772 4.470 -0.000 0.000 0.289 220 S C 0.133 174.622 174.600 -0.185 0.000 1.163 220 S CA -0.457 57.712 58.200 -0.052 0.000 1.078 220 S CB 0.631 63.873 63.200 0.069 0.000 0.987 220 S HN 0.759 nan 8.310 nan 0.000 0.482 221 S N 5.783 121.386 115.700 -0.163 0.000 2.714 221 S HA -0.006 4.464 4.470 -0.000 0.000 0.318 221 S C -0.121 174.471 174.600 -0.012 0.000 1.219 221 S CA -0.067 58.025 58.200 -0.180 0.000 1.175 221 S CB -0.288 62.860 63.200 -0.087 0.000 0.961 221 S HN 0.638 nan 8.310 nan 0.000 0.518 222 W N 3.558 124.858 121.300 0.001 0.000 2.774 222 W HA 0.138 4.798 4.660 0.000 0.000 0.353 222 W C 0.230 176.744 176.519 -0.009 0.000 1.373 222 W CA -0.668 56.674 57.345 -0.005 0.000 1.432 222 W CB -0.676 28.779 29.460 -0.009 0.000 1.545 222 W HN 0.670 nan 8.180 nan 0.000 0.531 223 D N 0.597 121.111 120.400 0.191 0.000 2.448 223 D HA -0.052 4.588 4.640 -0.000 0.000 0.256 223 D C 0.267 176.612 176.300 0.075 0.000 1.108 223 D CA 0.500 54.563 54.000 0.105 0.000 0.848 223 D CB 0.315 41.155 40.800 0.067 0.000 1.281 223 D HN 0.229 nan 8.370 nan 0.000 0.509 224 N N 2.097 120.846 118.700 0.082 0.000 3.112 224 N HA 0.176 4.916 4.740 -0.000 0.000 0.270 224 N C -2.138 173.389 175.510 0.028 0.000 1.385 224 N CA -1.174 51.904 53.050 0.046 0.000 0.986 224 N CB 1.697 40.209 38.487 0.043 0.000 1.261 224 N HN -0.127 nan 8.380 nan 0.000 0.495 225 P HA -0.250 nan 4.420 nan 0.000 0.222 225 P C 1.029 178.280 177.300 -0.081 0.000 1.148 225 P CA 1.400 64.466 63.100 -0.057 0.000 0.813 225 P CB 0.368 32.035 31.700 -0.056 0.000 0.746 226 E N -0.495 119.679 120.200 -0.044 0.000 2.340 226 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 226 E C 1.823 178.399 176.600 -0.040 0.000 0.996 226 E CA 0.363 56.736 56.400 -0.046 0.000 0.869 226 E CB 0.123 29.809 29.700 -0.024 0.000 0.835 226 E HN 0.414 nan 8.360 nan 0.000 0.493 227 E N 0.193 120.388 120.200 -0.009 0.000 2.170 227 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 227 E C 1.949 178.552 176.600 0.005 0.000 0.981 227 E CA 0.665 57.088 56.400 0.038 0.000 0.830 227 E CB -0.108 29.657 29.700 0.108 0.000 0.775 227 E HN 0.172 nan 8.360 nan 0.000 0.470 228 A N 2.609 125.328 122.820 -0.170 0.000 1.837 228 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 228 A C 2.321 179.607 177.584 -0.496 0.000 1.210 228 A CA 1.726 53.301 52.037 -0.771 0.000 0.632 228 A CB -1.111 17.269 19.000 -1.033 0.000 0.843 228 A HN 0.338 nan 8.150 nan 0.000 0.448 229 L N 0.375 121.373 121.223 -0.375 0.000 2.151 229 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 229 L C 1.826 178.631 176.870 -0.108 0.000 1.084 229 L CA 2.792 57.495 54.840 -0.229 0.000 0.764 229 L CB -1.003 40.958 42.059 -0.162 0.000 0.891 229 L HN 0.534 nan 8.230 nan 0.000 0.435 230 N N -0.357 118.301 118.700 -0.071 0.000 2.062 230 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 230 N C 1.536 177.070 175.510 0.040 0.000 1.042 230 N CA 1.568 54.614 53.050 -0.007 0.000 0.845 230 N CB -0.260 38.234 38.487 0.012 0.000 1.024 230 N HN 0.382 nan 8.380 nan 0.000 0.424 231 D N 0.136 120.597 120.400 0.101 0.000 2.149 231 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 231 D C 1.963 178.365 176.300 0.171 0.000 1.001 231 D CA 0.821 54.934 54.000 0.187 0.000 0.849 231 D CB -0.304 40.738 40.800 0.404 0.000 0.939 231 D HN 0.313 nan 8.370 nan 0.000 0.449 232 L N -0.325 120.979 121.223 0.136 0.000 1.988 232 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 232 L C 2.506 179.464 176.870 0.146 0.000 1.071 232 L CA 0.671 55.618 54.840 0.179 0.000 0.744 232 L CB -0.401 41.715 42.059 0.094 0.000 0.893 232 L HN 0.035 nan 8.230 nan 0.000 0.433 233 M N -0.001 119.645 119.600 0.077 0.000 2.192 233 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 233 M C 1.897 178.186 176.300 -0.017 0.000 1.071 233 M CA 1.772 57.084 55.300 0.021 0.000 1.082 233 M CB -1.535 31.064 32.600 -0.002 0.000 1.373 233 M HN 0.369 nan 8.290 nan 0.000 0.408 234 N N -0.350 118.357 118.700 0.013 0.000 2.135 234 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 234 N C 1.738 177.243 175.510 -0.009 0.000 1.027 234 N CA 1.088 54.139 53.050 0.003 0.000 0.849 234 N CB 0.003 38.508 38.487 0.030 0.000 1.002 234 N HN 0.335 nan 8.380 nan 0.000 0.425 235 A N 1.594 124.430 122.820 0.025 0.000 1.858 235 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 235 A C 2.136 179.674 177.584 -0.076 0.000 1.190 235 A CA 0.960 53.009 52.037 0.020 0.000 0.617 235 A CB -0.931 18.123 19.000 0.091 0.000 0.827 235 A HN 0.336 nan 8.150 nan 0.000 0.443 236 L N -1.056 120.078 121.223 -0.148 0.000 2.263 236 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 236 L C 2.631 179.222 176.870 -0.466 0.000 1.111 236 L CA 1.597 56.173 54.840 -0.439 0.000 0.773 236 L CB -0.173 41.578 42.059 -0.514 0.000 0.906 236 L HN 0.446 nan 8.230 nan 0.000 0.439 237 Q N -0.076 119.577 119.800 -0.244 0.000 1.961 237 Q HA -0.249 4.091 4.340 -0.000 0.000 0.197 237 Q C 2.069 177.988 176.000 -0.135 0.000 0.977 237 Q CA 1.756 57.447 55.803 -0.186 0.000 0.830 237 Q CB -0.167 28.511 28.738 -0.100 0.000 0.896 237 Q HN 0.446 nan 8.270 nan 0.000 0.437 238 E N 0.527 120.682 120.200 -0.075 0.000 2.208 238 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 238 E C 1.616 178.209 176.600 -0.011 0.000 1.014 238 E CA 1.596 57.980 56.400 -0.027 0.000 0.819 238 E CB -0.272 29.427 29.700 -0.001 0.000 0.735 238 E HN 0.383 nan 8.360 nan 0.000 0.469 239 A N 0.046 122.841 122.820 -0.042 0.000 1.841 239 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 239 A C 2.360 180.016 177.584 0.119 0.000 1.195 239 A CA 2.417 54.488 52.037 0.056 0.000 0.611 239 A CB -1.222 17.817 19.000 0.065 0.000 0.835 239 A HN 0.438 nan 8.150 nan 0.000 0.443 240 S N 0.905 116.589 115.700 -0.027 0.000 2.428 240 S HA -0.256 4.214 4.470 -0.000 0.000 0.240 240 S C 1.385 176.044 174.600 0.099 0.000 1.036 240 S CA 1.631 59.896 58.200 0.109 0.000 1.009 240 S CB -0.924 62.218 63.200 -0.098 0.000 0.803 240 S HN 0.600 nan 8.310 nan 0.000 0.486 241 N N 1.792 120.522 118.700 0.049 0.000 2.573 241 N HA 0.166 4.906 4.740 -0.000 0.000 0.187 241 N C 1.441 176.989 175.510 0.063 0.000 1.107 241 N CA 1.032 54.109 53.050 0.046 0.000 0.918 241 N CB -0.297 38.208 38.487 0.029 0.000 0.966 241 N HN 0.721 nan 8.380 nan 0.000 0.448 242 A N -0.736 122.136 122.820 0.087 0.000 1.969 242 A HA 0.242 4.562 4.320 -0.000 0.000 0.205 242 A C 0.920 178.546 177.584 0.069 0.000 1.364 242 A CA 0.243 52.329 52.037 0.080 0.000 0.756 242 A CB 0.372 19.425 19.000 0.087 0.000 0.988 242 A HN 0.130 nan 8.150 nan 0.000 0.490 243 S N -2.283 113.469 115.700 0.087 0.000 2.548 243 S HA 0.568 5.038 4.470 -0.000 0.000 0.276 243 S C 0.333 174.956 174.600 0.039 0.000 1.129 243 S CA 0.090 58.306 58.200 0.026 0.000 0.931 243 S CB 1.782 64.968 63.200 -0.023 0.000 1.068 243 S HN 0.905 nan 8.310 nan 0.000 0.480 244 A N 3.280 126.096 122.820 -0.008 0.000 2.123 244 A HA 0.438 4.758 4.320 -0.000 0.000 0.214 244 A C 1.313 178.782 177.584 -0.193 0.000 1.152 244 A CA 0.696 52.744 52.037 0.019 0.000 0.728 244 A CB -1.068 17.941 19.000 0.015 0.000 0.814 244 A HN 1.123 nan 8.150 nan 0.000 0.464 245 G N 0.591 109.218 108.800 -0.290 0.000 2.818 245 G HA2 0.273 4.233 3.960 -0.000 0.000 0.235 245 G HA3 0.273 4.233 3.960 -0.000 0.000 0.235 245 G C -2.414 172.080 174.900 -0.675 0.000 1.244 245 G CA -0.436 44.447 45.100 -0.362 0.000 0.853 245 G HN 0.236 nan 8.290 nan 0.000 0.596 246 P HA 0.039 nan 4.420 nan 0.000 0.267 246 P C -0.530 176.341 177.300 -0.716 0.000 1.195 246 P CA 0.574 63.434 63.100 -0.401 0.000 0.773 246 P CB 0.238 31.815 31.700 -0.206 0.000 0.837 247 F N 0.678 120.443 119.950 -0.308 0.000 2.469 247 F HA 0.583 5.110 4.527 -0.000 0.000 0.332 247 F C 1.176 176.629 175.800 -0.578 0.000 1.103 247 F CA -0.121 57.582 58.000 -0.494 0.000 0.979 247 F CB 1.564 40.204 39.000 -0.600 0.000 1.137 247 F HN 0.200 nan 8.300 nan 0.000 0.463 248 G N 1.962 110.280 108.800 -0.803 0.000 2.441 248 G HA2 0.633 4.593 3.960 -0.000 0.000 0.334 248 G HA3 0.633 4.593 3.960 -0.000 0.000 0.334 248 G C -2.178 172.548 174.900 -0.290 0.000 1.161 248 G CA -0.636 43.992 45.100 -0.787 0.000 0.935 248 G HN 0.523 nan 8.290 nan 0.000 0.488 249 L N 1.295 122.604 121.223 0.143 0.000 2.381 249 L HA 0.652 4.992 4.340 -0.000 0.000 0.274 249 L C -0.831 176.162 176.870 0.205 0.000 0.988 249 L CA -0.815 54.200 54.840 0.291 0.000 0.824 249 L CB 1.518 43.691 42.059 0.191 0.000 1.263 249 L HN 0.428 nan 8.230 nan 0.000 0.410 250 I N 7.337 128.060 120.570 0.256 0.000 2.390 250 I HA 0.442 4.612 4.170 -0.000 0.000 0.283 250 I C -0.439 175.758 176.117 0.134 0.000 1.016 250 I CA -0.456 60.956 61.300 0.187 0.000 1.151 250 I CB 0.914 39.041 38.000 0.212 0.000 1.293 250 I HN 0.584 nan 8.210 nan 0.000 0.458 251 I N 2.409 123.028 120.570 0.082 0.000 2.730 251 I HA 0.538 4.708 4.170 -0.000 0.000 0.298 251 I C -0.441 175.713 176.117 0.062 0.000 1.089 251 I CA -0.846 60.510 61.300 0.093 0.000 1.041 251 I CB 1.986 40.077 38.000 0.152 0.000 1.235 251 I HN 0.386 nan 8.210 nan 0.000 0.423 252 N N 5.589 124.329 118.700 0.067 0.000 2.415 252 N HA 0.185 4.925 4.740 -0.000 0.000 0.248 252 N C -1.709 173.855 175.510 0.091 0.000 1.271 252 N CA -1.268 51.815 53.050 0.056 0.000 0.913 252 N CB 1.269 39.779 38.487 0.038 0.000 1.129 252 N HN 0.514 nan 8.380 nan 0.000 0.444 253 P HA -0.108 nan 4.420 nan 0.000 0.218 253 P C 0.636 178.035 177.300 0.165 0.000 1.149 253 P CA 1.526 64.707 63.100 0.136 0.000 0.817 253 P CB 0.326 32.082 31.700 0.094 0.000 0.785 254 K N -0.335 120.129 120.400 0.107 0.000 2.103 254 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 254 K C 2.439 179.113 176.600 0.124 0.000 1.048 254 K CA 1.098 57.438 56.287 0.090 0.000 0.930 254 K CB -0.172 32.356 32.500 0.048 0.000 0.716 254 K HN 0.021 nan 8.250 nan 0.000 0.444 255 R N -0.195 120.399 120.500 0.156 0.000 2.093 255 R HA -0.074 4.266 4.340 -0.000 0.000 0.224 255 R C 2.039 178.571 176.300 0.387 0.000 1.101 255 R CA 0.980 57.238 56.100 0.263 0.000 0.979 255 R CB -0.513 29.915 30.300 0.214 0.000 0.877 255 R HN 0.292 nan 8.270 nan 0.000 0.441 256 Y N 1.451 121.840 120.300 0.148 0.000 2.574 256 Y HA -0.068 4.482 4.550 -0.000 0.000 0.294 256 Y C 1.940 177.876 175.900 0.061 0.000 1.142 256 Y CA 0.387 58.538 58.100 0.084 0.000 1.314 256 Y CB -0.125 38.361 38.460 0.043 0.000 0.991 256 Y HN 0.056 nan 8.280 nan 0.000 0.555 257 A N 0.262 123.149 122.820 0.111 0.000 1.831 257 A HA -0.090 4.230 4.320 -0.000 0.000 0.213 257 A C 2.157 179.745 177.584 0.006 0.000 1.223 257 A CA 1.272 53.321 52.037 0.020 0.000 0.604 257 A CB -0.479 18.556 19.000 0.058 0.000 0.878 257 A HN 0.341 nan 8.150 nan 0.000 0.450 258 K N -0.581 119.873 120.400 0.089 0.000 2.366 258 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 258 K C 1.183 177.824 176.600 0.068 0.000 1.045 258 K CA 1.049 57.403 56.287 0.112 0.000 0.934 258 K CB -0.354 32.274 32.500 0.214 0.000 0.746 258 K HN 0.334 nan 8.250 nan 0.000 0.470 259 L N 1.205 122.435 121.223 0.012 0.000 2.645 259 L HA 0.069 4.409 4.340 -0.000 0.000 0.235 259 L C -0.212 176.521 176.870 -0.227 0.000 1.150 259 L CA 0.462 55.205 54.840 -0.161 0.000 0.911 259 L CB -0.207 41.726 42.059 -0.209 0.000 1.077 259 L HN 0.023 nan 8.230 nan 0.000 0.438 260 L N -2.273 118.844 121.223 -0.175 0.000 2.337 260 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 260 L C -0.078 176.729 176.870 -0.106 0.000 1.018 260 L CA 0.111 54.846 54.840 -0.174 0.000 0.876 260 L CB 0.949 42.892 42.059 -0.192 0.000 1.236 260 L HN -0.190 nan 8.230 nan 0.000 0.436 261 K N 4.768 125.107 120.400 -0.101 0.000 3.017 261 K HA 0.470 4.790 4.320 -0.000 0.000 0.178 261 K C -0.750 175.809 176.600 -0.069 0.000 1.103 261 K CA 0.072 56.317 56.287 -0.070 0.000 1.084 261 K CB 0.846 33.313 32.500 -0.054 0.000 0.711 261 K HN 0.695 nan 8.250 nan 0.000 0.416 272 E N 0.062 120.225 120.200 -0.063 0.000 2.514 272 E HA 0.201 4.551 4.350 -0.000 0.000 0.215 272 E C 1.388 177.978 176.600 -0.017 0.000 0.946 272 E CA 1.129 57.508 56.400 -0.035 0.000 1.038 272 E CB 1.425 31.105 29.700 -0.034 0.000 1.069 272 E HN 0.648 nan 8.360 nan 0.000 0.503 273 V N -1.302 118.599 119.914 -0.022 0.000 3.647 273 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 273 V C 1.779 177.884 176.094 0.018 0.000 1.314 273 V CA 0.170 62.469 62.300 -0.001 0.000 1.125 273 V CB -0.468 31.352 31.823 -0.004 0.000 0.907 273 V HN 0.157 nan 8.190 nan 0.000 0.434 274 L N 0.202 121.418 121.223 -0.012 0.000 2.042 274 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 274 L C 2.677 179.586 176.870 0.066 0.000 1.076 274 L CA 2.007 56.831 54.840 -0.025 0.000 0.749 274 L CB -0.586 41.386 42.059 -0.145 0.000 0.893 274 L HN 0.320 nan 8.230 nan 0.000 0.432 275 K N -0.491 119.934 120.400 0.042 0.000 2.362 275 K HA -0.122 4.198 4.320 -0.000 0.000 0.200 275 K C 1.770 178.407 176.600 0.062 0.000 1.046 275 K CA 0.653 56.971 56.287 0.052 0.000 0.952 275 K CB 0.061 32.580 32.500 0.033 0.000 0.753 275 K HN 0.325 nan 8.250 nan 0.000 0.466 276 E N 0.164 120.401 120.200 0.061 0.000 2.276 276 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 276 E C 1.618 178.261 176.600 0.071 0.000 0.983 276 E CA 0.558 56.989 56.400 0.052 0.000 0.861 276 E CB 0.315 30.035 29.700 0.032 0.000 0.817 276 E HN 0.189 nan 8.360 nan 0.000 0.485 277 I N -0.913 119.734 120.570 0.128 0.000 3.039 277 I HA 0.023 4.193 4.170 -0.000 0.000 0.270 277 I C 0.314 176.530 176.117 0.165 0.000 1.150 277 I CA 0.434 61.820 61.300 0.145 0.000 1.448 277 I CB 0.363 38.477 38.000 0.190 0.000 1.197 277 I HN -0.208 nan 8.210 nan 0.000 0.450 278 F N 2.078 122.021 119.950 -0.011 0.000 2.660 278 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 278 F C 1.758 177.534 175.800 -0.040 0.000 1.195 278 F CA -0.078 57.912 58.000 -0.016 0.000 1.300 278 F CB -0.550 38.423 39.000 -0.045 0.000 1.616 278 F HN -0.076 nan 8.300 nan 0.000 0.592 279 R N 0.340 120.884 120.500 0.074 0.000 2.120 279 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 279 R C 2.444 178.726 176.300 -0.030 0.000 1.123 279 R CA 1.100 57.212 56.100 0.021 0.000 0.975 279 R CB -0.435 29.868 30.300 0.004 0.000 0.866 279 R HN 0.694 nan 8.270 nan 0.000 0.446 280 G N -0.032 108.713 108.800 -0.092 0.000 2.499 280 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.221 280 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.221 280 G C 0.443 175.256 174.900 -0.144 0.000 1.109 280 G CA 0.892 45.896 45.100 -0.161 0.000 0.749 280 G HN 0.607 nan 8.290 nan 0.000 0.568 281 G N -1.300 107.420 108.800 -0.133 0.000 2.453 281 G HA2 0.243 4.203 3.960 -0.000 0.000 0.665 281 G HA3 0.243 4.203 3.960 -0.000 0.000 0.665 281 G C -1.164 173.630 174.900 -0.178 0.000 1.411 281 G CA -0.776 44.166 45.100 -0.263 0.000 0.889 281 G HN 0.485 nan 8.290 nan 0.000 0.651 282 I N 1.877 122.326 120.570 -0.202 0.000 2.460 282 I HA 0.387 4.557 4.170 -0.000 0.000 0.277 282 I C -0.022 175.993 176.117 -0.170 0.000 1.057 282 I CA -0.725 60.487 61.300 -0.146 0.000 1.179 282 I CB 1.146 39.050 38.000 -0.161 0.000 1.329 282 I HN 0.359 nan 8.210 nan 0.000 0.478 283 I N 6.462 126.980 120.570 -0.086 0.000 2.379 283 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 283 I C 0.076 176.162 176.117 -0.052 0.000 1.063 283 I CA -0.135 61.156 61.300 -0.015 0.000 1.351 283 I CB 0.693 38.757 38.000 0.106 0.000 1.410 283 I HN 0.147 nan 8.210 nan 0.000 0.505 284 V N 5.358 125.208 119.914 -0.107 0.000 2.347 284 V HA 0.669 4.789 4.120 -0.000 0.000 0.280 284 V C 0.180 176.248 176.094 -0.043 0.000 1.021 284 V CA -0.376 61.843 62.300 -0.136 0.000 0.847 284 V CB 1.142 32.790 31.823 -0.292 0.000 0.990 284 V HN 0.807 nan 8.190 nan 0.000 0.444 285 T N 4.193 118.744 114.554 -0.006 0.000 2.923 285 T HA 0.530 4.880 4.350 -0.000 0.000 0.311 285 T C 0.048 174.760 174.700 0.020 0.000 1.183 285 T CA -0.516 61.591 62.100 0.012 0.000 1.020 285 T CB 1.492 70.374 68.868 0.022 0.000 1.165 285 T HN 0.273 nan 8.240 nan 0.000 0.482 286 L N 3.767 125.002 121.223 0.020 0.000 2.627 286 L HA 0.371 4.711 4.340 -0.000 0.000 0.233 286 L C 1.733 178.614 176.870 0.019 0.000 1.144 286 L CA 0.773 55.626 54.840 0.021 0.000 0.892 286 L CB -0.909 41.163 42.059 0.020 0.000 1.039 286 L HN 0.620 nan 8.230 nan 0.000 0.442 287 N N -0.484 118.228 118.700 0.019 0.000 2.353 287 N HA 0.170 4.910 4.740 -0.000 0.000 0.185 287 N C 0.383 175.904 175.510 0.019 0.000 1.098 287 N CA 0.012 53.073 53.050 0.018 0.000 0.872 287 N CB 0.776 39.274 38.487 0.017 0.000 0.970 287 N HN 0.264 nan 8.380 nan 0.000 0.467 288 I N 0.720 121.303 120.570 0.022 0.000 2.362 288 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 288 I C -0.545 175.582 176.117 0.017 0.000 0.994 288 I CA -0.764 60.551 61.300 0.023 0.000 1.158 288 I CB 0.820 38.842 38.000 0.036 0.000 1.315 288 I HN -0.032 nan 8.210 nan 0.000 0.451 289 D N 6.824 127.230 120.400 0.010 0.000 2.752 289 D HA -0.168 4.472 4.640 -0.000 0.000 0.225 289 D C 1.292 177.588 176.300 -0.007 0.000 1.104 289 D CA 0.794 54.795 54.000 0.001 0.000 0.832 289 D CB 0.976 41.774 40.800 -0.004 0.000 1.161 289 D HN 0.772 nan 8.370 nan 0.000 0.505 290 E N 2.880 123.075 120.200 -0.010 0.000 2.187 290 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 290 E C 0.463 177.028 176.600 -0.059 0.000 1.004 290 E CA 1.362 57.751 56.400 -0.020 0.000 0.813 290 E CB -0.414 29.276 29.700 -0.016 0.000 0.736 290 E HN 0.507 nan 8.360 nan 0.000 0.468 291 N N 0.604 119.265 118.700 -0.065 0.000 2.466 291 N HA 0.138 4.878 4.740 -0.000 0.000 0.251 291 N C -1.036 174.420 175.510 -0.089 0.000 1.164 291 N CA -0.103 52.885 53.050 -0.103 0.000 0.888 291 N CB 0.315 38.752 38.487 -0.084 0.000 1.177 291 N HN 0.060 nan 8.380 nan 0.000 0.498 292 K N 0.385 120.746 120.400 -0.065 0.000 2.527 292 K HA 0.516 4.836 4.320 -0.000 0.000 0.260 292 K C -1.542 175.060 176.600 0.003 0.000 0.937 292 K CA -0.675 55.595 56.287 -0.028 0.000 0.826 292 K CB 3.040 35.538 32.500 -0.002 0.000 1.359 292 K HN -0.224 nan 8.250 nan 0.000 0.434 293 V N 3.370 123.310 119.914 0.043 0.000 2.808 293 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 293 V C -0.968 175.214 176.094 0.147 0.000 1.099 293 V CA -0.775 61.592 62.300 0.110 0.000 0.920 293 V CB 2.039 33.957 31.823 0.158 0.000 1.014 293 V HN 0.621 nan 8.190 nan 0.000 0.425 294 I N 5.246 125.928 120.570 0.188 0.000 2.433 294 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 294 I C -1.165 175.148 176.117 0.327 0.000 1.001 294 I CA -0.611 60.828 61.300 0.233 0.000 1.119 294 I CB 1.934 40.068 38.000 0.224 0.000 1.289 294 I HN 0.378 nan 8.210 nan 0.000 0.438 295 I N 7.412 128.163 120.570 0.303 0.000 2.406 295 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 295 I C -0.576 175.725 176.117 0.305 0.000 0.999 295 I CA -0.344 61.115 61.300 0.265 0.000 1.124 295 I CB 1.341 39.445 38.000 0.174 0.000 1.289 295 I HN 0.360 nan 8.210 nan 0.000 0.441 296 F N 3.957 124.007 119.950 0.166 0.000 2.626 296 F HA 0.930 5.457 4.527 -0.000 0.000 0.311 296 F C -0.563 175.296 175.800 0.098 0.000 1.088 296 F CA -1.524 56.557 58.000 0.136 0.000 0.949 296 F CB 1.283 40.326 39.000 0.072 0.000 1.322 296 F HN 0.444 nan 8.300 nan 0.000 0.461 297 A N 2.239 125.153 122.820 0.155 0.000 2.376 297 A HA 0.306 4.626 4.320 -0.000 0.000 0.298 297 A C -0.397 177.190 177.584 0.006 0.000 1.271 297 A CA -0.466 51.395 52.037 -0.293 0.000 0.926 297 A CB -0.749 18.100 19.000 -0.252 0.000 1.141 297 A HN 0.800 nan 8.150 nan 0.000 0.539 298 N N 2.393 121.015 118.700 -0.131 0.000 2.466 298 N HA 0.302 5.042 4.740 -0.000 0.000 0.263 298 N C -0.347 175.173 175.510 0.016 0.000 1.178 298 N CA 0.773 53.921 53.050 0.163 0.000 0.983 298 N CB 0.193 38.728 38.487 0.081 0.000 1.331 298 N HN 0.641 nan 8.380 nan 0.000 0.500 299 T N 1.991 116.566 114.554 0.035 0.000 3.087 299 T HA 0.278 4.628 4.350 -0.000 0.000 0.351 299 T C -2.348 172.345 174.700 -0.011 0.000 1.520 299 T CA -1.358 60.732 62.100 -0.017 0.000 1.111 299 T CB 1.213 70.039 68.868 -0.069 0.000 1.353 299 T HN 0.059 nan 8.240 nan 0.000 0.481 300 P HA -0.066 nan 4.420 nan 0.000 0.217 300 P C 1.334 178.619 177.300 -0.025 0.000 1.151 300 P CA 1.706 64.790 63.100 -0.027 0.000 0.849 300 P CB 0.019 31.703 31.700 -0.028 0.000 0.787 301 A N -1.671 121.135 122.820 -0.024 0.000 2.178 301 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 301 A C 2.007 179.586 177.584 -0.008 0.000 1.157 301 A CA 1.407 53.434 52.037 -0.017 0.000 0.689 301 A CB -1.007 17.979 19.000 -0.023 0.000 0.787 301 A HN 0.102 nan 8.150 nan 0.000 0.465 302 V N -1.227 118.683 119.914 -0.007 0.000 2.870 302 V HA 0.321 4.441 4.120 -0.000 0.000 0.232 302 V C 0.559 176.649 176.094 -0.005 0.000 1.161 302 V CA 1.128 63.433 62.300 0.008 0.000 1.204 302 V CB 0.171 32.014 31.823 0.033 0.000 1.003 302 V HN 0.619 nan 8.190 nan 0.000 0.499 303 L N -0.004 121.207 121.223 -0.020 0.000 2.479 303 L HA 0.870 5.210 4.340 -0.000 0.000 0.255 303 L C -2.438 174.389 176.870 -0.072 0.000 1.026 303 L CA -0.686 54.119 54.840 -0.059 0.000 0.842 303 L CB 2.638 44.635 42.059 -0.104 0.000 1.444 303 L HN 0.400 nan 8.230 nan 0.000 0.409 304 D N 0.363 120.701 120.400 -0.102 0.000 2.685 304 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 304 D C -1.421 174.789 176.300 -0.149 0.000 1.233 304 D CA -0.388 53.547 54.000 -0.108 0.000 0.760 304 D CB 2.108 42.849 40.800 -0.098 0.000 1.410 304 D HN 0.460 nan 8.370 nan 0.000 0.439 305 V N 0.661 120.495 119.914 -0.132 0.000 2.465 305 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 305 V C 0.225 176.210 176.094 -0.181 0.000 1.045 305 V CA -0.823 61.388 62.300 -0.147 0.000 0.938 305 V CB 1.401 33.165 31.823 -0.098 0.000 0.986 305 V HN 0.532 nan 8.190 nan 0.000 0.467 306 V N 7.325 127.083 119.914 -0.259 0.000 2.417 306 V HA 0.687 4.807 4.120 -0.000 0.000 0.291 306 V C -0.369 175.640 176.094 -0.142 0.000 1.024 306 V CA -0.381 61.756 62.300 -0.272 0.000 0.861 306 V CB 1.939 33.413 31.823 -0.581 0.000 0.985 306 V HN 0.798 nan 8.190 nan 0.000 0.436 307 V N 4.706 124.573 119.914 -0.078 0.000 2.417 307 V HA 0.826 4.946 4.120 -0.000 0.000 0.291 307 V C 0.795 176.890 176.094 0.002 0.000 1.024 307 V CA 0.515 62.798 62.300 -0.028 0.000 0.861 307 V CB 0.962 32.769 31.823 -0.026 0.000 0.985 307 V HN 0.890 nan 8.190 nan 0.000 0.436 308 G N 3.425 112.244 108.800 0.031 0.000 2.662 308 G HA2 0.228 4.188 3.960 -0.000 0.000 0.212 308 G HA3 0.228 4.188 3.960 -0.000 0.000 0.212 308 G C 0.433 175.351 174.900 0.030 0.000 1.141 308 G CA 0.518 45.645 45.100 0.045 0.000 0.797 308 G HN 0.923 nan 8.290 nan 0.000 0.531 309 Q N 0.766 120.579 119.800 0.022 0.000 2.364 309 Q HA 0.240 4.580 4.340 -0.000 0.000 0.257 309 Q C -1.717 174.290 176.000 0.011 0.000 0.956 309 Q CA -0.652 55.162 55.803 0.017 0.000 0.924 309 Q CB 1.475 30.225 28.738 0.020 0.000 1.413 309 Q HN 0.191 nan 8.270 nan 0.000 0.418 310 D N 0.876 121.281 120.400 0.008 0.000 2.372 310 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 310 D C -0.196 176.107 176.300 0.005 0.000 1.297 310 D CA -0.326 53.676 54.000 0.003 0.000 0.958 310 D CB 0.542 41.342 40.800 0.000 0.000 1.114 310 D HN 0.256 nan 8.370 nan 0.000 0.496 311 V N 0.345 120.259 119.914 0.001 0.000 2.572 311 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 311 V C 0.458 176.556 176.094 0.006 0.000 1.039 311 V CA 0.236 62.538 62.300 0.003 0.000 1.055 311 V CB 0.275 32.095 31.823 -0.004 0.000 0.969 311 V HN 0.755 nan 8.190 nan 0.000 0.482 312 T N 3.258 117.821 114.554 0.016 0.000 2.912 312 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 312 T C -1.053 173.671 174.700 0.041 0.000 1.052 312 T CA -0.776 61.341 62.100 0.028 0.000 0.996 312 T CB 1.697 70.589 68.868 0.040 0.000 1.070 312 T HN 0.409 nan 8.240 nan 0.000 0.465 313 L N 1.894 123.149 121.223 0.053 0.000 2.282 313 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 313 L C -0.399 176.616 176.870 0.240 0.000 1.033 313 L CA -0.073 54.818 54.840 0.085 0.000 0.807 313 L CB 1.312 43.330 42.059 -0.068 0.000 1.209 313 L HN 0.838 nan 8.230 nan 0.000 0.423 314 Q N 3.216 123.125 119.800 0.183 0.000 2.337 314 Q HA 0.287 4.627 4.340 -0.000 0.000 0.270 314 Q C -1.169 174.875 176.000 0.074 0.000 1.043 314 Q CA -0.521 55.369 55.803 0.145 0.000 0.794 314 Q CB 2.122 30.875 28.738 0.025 0.000 1.281 314 Q HN 0.661 nan 8.270 nan 0.000 0.446 315 E N 3.771 123.970 120.200 -0.002 0.000 1.893 315 E HA 0.034 4.383 4.350 -0.000 0.000 0.269 315 E C 0.185 176.568 176.600 -0.362 0.000 1.129 315 E CA -0.203 55.996 56.400 -0.334 0.000 0.904 315 E CB 0.377 29.892 29.700 -0.309 0.000 1.077 315 E HN 0.547 nan 8.360 nan 0.000 0.407 316 L N 4.050 125.037 121.223 -0.395 0.000 1.943 316 L HA 0.094 4.434 4.340 -0.000 0.000 0.215 316 L C 1.300 178.024 176.870 -0.244 0.000 1.074 316 L CA 2.373 57.056 54.840 -0.262 0.000 0.759 316 L CB -0.918 41.002 42.059 -0.233 0.000 0.888 316 L HN 0.809 nan 8.230 nan 0.000 0.433 317 G N -3.952 104.671 108.800 -0.294 0.000 2.359 317 G HA2 0.104 4.064 3.960 -0.000 0.000 0.314 317 G HA3 0.104 4.064 3.960 -0.000 0.000 0.314 317 G C -2.893 171.944 174.900 -0.105 0.000 1.364 317 G CA -1.048 43.936 45.100 -0.194 0.000 0.978 317 G HN -0.061 nan 8.290 nan 0.000 0.615 318 P HA 0.163 nan 4.420 nan 0.000 0.257 318 P C -0.303 176.999 177.300 0.003 0.000 1.153 318 P CA 1.108 64.204 63.100 -0.006 0.000 0.762 318 P CB 0.394 32.090 31.700 -0.006 0.000 0.743 319 E N 3.076 123.293 120.200 0.027 0.000 3.544 319 E HA 0.415 4.765 4.350 -0.000 0.000 0.264 319 E C 0.427 177.017 176.600 -0.017 0.000 1.225 319 E CA -0.080 56.332 56.400 0.020 0.000 1.045 319 E CB -0.287 29.460 29.700 0.078 0.000 1.338 319 E HN 0.599 nan 8.360 nan 0.000 0.395 320 G N 2.090 110.881 108.800 -0.015 0.000 2.785 320 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 320 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 320 G C 0.146 175.042 174.900 -0.007 0.000 1.251 320 G CA 0.033 45.117 45.100 -0.028 0.000 1.129 320 G HN 0.371 nan 8.290 nan 0.000 0.573 321 D N 2.354 122.750 120.400 -0.007 0.000 2.369 321 D HA 0.306 4.946 4.640 -0.000 0.000 0.211 321 D C -0.060 176.270 176.300 0.051 0.000 1.077 321 D CA 1.134 55.145 54.000 0.018 0.000 0.842 321 D CB 0.349 41.158 40.800 0.014 0.000 0.947 321 D HN 0.547 nan 8.370 nan 0.000 0.509 322 D N -1.348 119.089 120.400 0.063 0.000 2.559 322 D HA 0.362 5.002 4.640 -0.000 0.000 0.250 322 D C -0.434 175.965 176.300 0.165 0.000 1.135 322 D CA -0.848 53.237 54.000 0.141 0.000 0.955 322 D CB 1.544 42.457 40.800 0.187 0.000 1.442 322 D HN -0.338 nan 8.370 nan 0.000 0.471 323 V N 0.017 120.071 119.914 0.234 0.000 2.539 323 V HA 0.714 4.834 4.120 -0.000 0.000 0.292 323 V C 0.100 176.277 176.094 0.139 0.000 1.045 323 V CA -0.763 61.607 62.300 0.116 0.000 0.945 323 V CB 1.243 33.116 31.823 0.082 0.000 0.993 323 V HN 0.834 nan 8.190 nan 0.000 0.464 324 A N 4.274 127.047 122.820 -0.079 0.000 2.306 324 A HA 0.882 5.202 4.320 -0.000 0.000 0.314 324 A C -1.063 176.120 177.584 -0.669 0.000 1.164 324 A CA -0.245 51.681 52.037 -0.184 0.000 0.822 324 A CB 0.426 19.410 19.000 -0.028 0.000 1.130 324 A HN 0.600 nan 8.150 nan 0.000 0.496 325 F N 0.620 120.177 119.950 -0.655 0.000 2.563 325 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 325 F C -0.152 175.216 175.800 -0.722 0.000 1.076 325 F CA -0.710 56.831 58.000 -0.765 0.000 0.921 325 F CB 2.104 40.271 39.000 -1.388 0.000 1.209 325 F HN 0.404 nan 8.300 nan 0.000 0.462 326 L N 3.757 124.821 121.223 -0.264 0.000 2.372 326 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 326 L C -1.462 175.364 176.870 -0.074 0.000 0.989 326 L CA -0.757 53.976 54.840 -0.178 0.000 0.841 326 L CB 1.407 43.392 42.059 -0.125 0.000 1.225 326 L HN 0.368 nan 8.230 nan 0.000 0.414 327 V N 3.782 123.674 119.914 -0.037 0.000 2.407 327 V HA 0.579 4.699 4.120 -0.000 0.000 0.278 327 V C 0.180 176.283 176.094 0.014 0.000 1.037 327 V CA -0.245 62.073 62.300 0.030 0.000 0.900 327 V CB 1.392 33.270 31.823 0.092 0.000 0.983 327 V HN 0.907 nan 8.190 nan 0.000 0.459 328 S N 3.305 119.015 115.700 0.015 0.000 2.579 328 S HA 0.909 5.379 4.470 -0.000 0.000 0.272 328 S C -1.095 173.513 174.600 0.014 0.000 1.141 328 S CA -0.938 57.269 58.200 0.011 0.000 0.843 328 S CB 2.593 65.796 63.200 0.005 0.000 1.122 328 S HN 0.981 nan 8.310 nan 0.000 0.468 329 E N -0.038 120.171 120.200 0.014 0.000 2.380 329 E HA 0.647 4.997 4.350 -0.000 0.000 0.281 329 E C -1.410 175.201 176.600 0.019 0.000 0.999 329 E CA -1.444 54.965 56.400 0.014 0.000 0.800 329 E CB 1.312 31.018 29.700 0.010 0.000 1.228 329 E HN 0.970 nan 8.360 nan 0.000 0.436 330 A N 3.480 126.313 122.820 0.023 0.000 2.292 330 A HA 0.819 5.139 4.320 -0.000 0.000 0.319 330 A C -0.631 176.974 177.584 0.035 0.000 1.206 330 A CA -0.673 51.385 52.037 0.035 0.000 0.835 330 A CB 0.534 19.560 19.000 0.043 0.000 1.164 330 A HN 0.671 nan 8.150 nan 0.000 0.505 331 I N 1.429 122.027 120.570 0.046 0.000 2.785 331 I HA 0.626 4.796 4.170 -0.000 0.000 0.293 331 I C -0.247 175.904 176.117 0.056 0.000 1.446 331 I CA -0.095 61.224 61.300 0.031 0.000 1.028 331 I CB 2.212 40.216 38.000 0.008 0.000 1.349 331 I HN 0.937 nan 8.210 nan 0.000 0.438 332 G N 5.831 114.650 108.800 0.032 0.000 2.649 332 G HA2 0.695 4.655 3.960 -0.000 0.000 0.290 332 G HA3 0.695 4.655 3.960 -0.000 0.000 0.290 332 G C -1.956 172.905 174.900 -0.065 0.000 1.426 332 G CA -0.605 44.540 45.100 0.075 0.000 0.794 332 G HN 0.471 nan 8.290 nan 0.000 0.483 333 I N -1.601 118.960 120.570 -0.016 0.000 2.603 333 I HA 0.733 4.903 4.170 -0.000 0.000 0.300 333 I C -0.173 175.906 176.117 -0.064 0.000 1.017 333 I CA -1.972 59.273 61.300 -0.093 0.000 1.098 333 I CB 1.943 39.904 38.000 -0.064 0.000 1.279 333 I HN 0.396 nan 8.210 nan 0.000 0.437 334 R N 5.058 125.470 120.500 -0.146 0.000 2.337 334 R HA 0.628 4.968 4.340 -0.000 0.000 0.319 334 R C -1.153 175.124 176.300 -0.038 0.000 0.954 334 R CA -0.614 55.447 56.100 -0.065 0.000 0.840 334 R CB 1.416 31.617 30.300 -0.166 0.000 1.164 334 R HN 0.452 nan 8.270 nan 0.000 0.472 335 I N 4.182 124.756 120.570 0.006 0.000 2.291 335 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 335 I C 0.882 177.005 176.117 0.009 0.000 1.050 335 I CA -0.155 61.143 61.300 -0.004 0.000 1.245 335 I CB 1.093 39.096 38.000 0.005 0.000 1.405 335 I HN 0.608 nan 8.210 nan 0.000 0.478 336 K N 3.399 123.799 120.400 0.000 0.000 2.186 336 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 336 K C 0.694 177.304 176.600 0.016 0.000 1.052 336 K CA 0.688 56.978 56.287 0.005 0.000 0.965 336 K CB 0.232 32.730 32.500 -0.004 0.000 0.746 336 K HN 0.351 nan 8.250 nan 0.000 0.457 337 N N 0.279 118.992 118.700 0.021 0.000 2.727 337 N HA 0.179 4.919 4.740 -0.000 0.000 0.252 337 N C -2.577 172.958 175.510 0.043 0.000 1.283 337 N CA -2.089 50.981 53.050 0.034 0.000 0.782 337 N CB 1.251 39.760 38.487 0.036 0.000 1.199 337 N HN -0.240 nan 8.380 nan 0.000 0.520 338 P HA -0.136 nan 4.420 nan 0.000 0.216 338 P C 0.723 178.059 177.300 0.060 0.000 1.154 338 P CA 1.278 64.405 63.100 0.045 0.000 0.865 338 P CB 0.507 32.229 31.700 0.037 0.000 0.789 339 E N -0.603 119.631 120.200 0.058 0.000 2.273 339 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 339 E C 1.829 178.481 176.600 0.086 0.000 1.002 339 E CA 1.319 57.758 56.400 0.065 0.000 0.828 339 E CB -1.036 28.699 29.700 0.058 0.000 0.747 339 E HN 0.210 nan 8.360 nan 0.000 0.491 340 A N 0.025 122.903 122.820 0.097 0.000 2.259 340 A HA 0.161 4.481 4.320 -0.000 0.000 0.208 340 A C 0.523 178.217 177.584 0.183 0.000 1.201 340 A CA 0.117 52.236 52.037 0.137 0.000 0.824 340 A CB -0.149 18.916 19.000 0.108 0.000 0.838 340 A HN 0.100 nan 8.150 nan 0.000 0.485 341 I N 0.010 120.671 120.570 0.151 0.000 2.509 341 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 341 I C -1.214 174.987 176.117 0.141 0.000 1.020 341 I CA -0.887 60.520 61.300 0.178 0.000 1.088 341 I CB 2.400 40.478 38.000 0.131 0.000 1.267 341 I HN -0.193 nan 8.210 nan 0.000 0.430 342 V N 6.149 126.158 119.914 0.158 0.000 2.569 342 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 342 V C -0.225 175.945 176.094 0.128 0.000 1.044 342 V CA -0.739 61.633 62.300 0.119 0.000 0.874 342 V CB 2.140 34.023 31.823 0.099 0.000 1.002 342 V HN 0.516 nan 8.190 nan 0.000 0.424 343 V N 3.734 123.706 119.914 0.098 0.000 2.612 343 V HA 0.699 4.819 4.120 -0.000 0.000 0.301 343 V C -0.445 175.694 176.094 0.076 0.000 1.046 343 V CA -0.720 61.634 62.300 0.090 0.000 0.946 343 V CB 1.805 33.667 31.823 0.065 0.000 1.003 343 V HN 0.664 nan 8.190 nan 0.000 0.459 344 L N 3.707 124.973 121.223 0.072 0.000 2.335 344 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 344 L C 0.342 177.216 176.870 0.006 0.000 1.037 344 L CA -0.115 54.755 54.840 0.051 0.000 0.895 344 L CB 0.751 42.858 42.059 0.079 0.000 1.266 344 L HN 0.816 nan 8.230 nan 0.000 0.439 345 E N 0.000 120.202 120.200 0.003 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 345 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440