REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xvr_1_C DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.897 176.870 0.045 0.000 1.165 100 L CA 0.000 54.877 54.840 0.062 0.000 0.813 100 L CB 0.000 42.104 42.059 0.076 0.000 0.961 101 T N 2.245 116.825 114.554 0.045 0.000 3.066 101 T HA 0.935 5.285 4.350 -0.000 0.000 0.318 101 T C -0.586 174.134 174.700 0.034 0.000 0.979 101 T CA 0.202 62.321 62.100 0.032 0.000 1.025 101 T CB 1.328 70.212 68.868 0.027 0.000 1.002 101 T HN 0.964 nan 8.240 nan 0.000 0.453 102 A N 2.527 125.364 122.820 0.029 0.000 2.809 102 A HA 0.737 5.057 4.320 -0.000 0.000 0.310 102 A C -1.770 175.826 177.584 0.021 0.000 1.138 102 A CA -0.844 51.210 52.037 0.028 0.000 0.610 102 A CB 0.472 19.496 19.000 0.040 0.000 1.432 102 A HN 0.520 nan 8.150 nan 0.000 0.597 103 D N 1.001 121.415 120.400 0.023 0.000 2.350 103 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 103 D C 0.056 176.372 176.300 0.028 0.000 1.119 103 D CA 0.205 54.217 54.000 0.019 0.000 0.886 103 D CB 1.290 42.100 40.800 0.017 0.000 1.195 103 D HN 0.277 nan 8.370 nan 0.000 0.437 104 V N 4.574 124.501 119.914 0.021 0.000 2.266 104 V HA -0.001 4.120 4.120 -0.000 0.000 0.240 104 V C 1.516 177.649 176.094 0.066 0.000 1.225 104 V CA 0.289 62.611 62.300 0.036 0.000 1.237 104 V CB -0.762 31.061 31.823 0.000 0.000 1.343 104 V HN 0.441 nan 8.190 nan 0.000 0.496 105 L N 2.666 123.929 121.223 0.067 0.000 2.316 105 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 105 L C 2.061 178.971 176.870 0.066 0.000 1.070 105 L CA 0.443 55.318 54.840 0.059 0.000 0.820 105 L CB -0.061 42.027 42.059 0.048 0.000 0.992 105 L HN 0.389 nan 8.230 nan 0.000 0.466 106 I N -0.634 119.985 120.570 0.083 0.000 2.353 106 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 106 I C 2.452 178.602 176.117 0.054 0.000 1.119 106 I CA 1.633 62.974 61.300 0.068 0.000 1.417 106 I CB -0.685 37.369 38.000 0.089 0.000 1.078 106 I HN 0.261 nan 8.210 nan 0.000 0.421 107 Y N 2.271 122.554 120.300 -0.028 0.000 2.224 107 Y HA -0.269 4.281 4.550 -0.000 0.000 0.289 107 Y C 2.224 178.094 175.900 -0.050 0.000 1.146 107 Y CA 1.715 59.785 58.100 -0.050 0.000 1.182 107 Y CB -0.077 38.358 38.460 -0.041 0.000 0.983 107 Y HN 0.206 nan 8.280 nan 0.000 0.524 108 D N 0.252 120.709 120.400 0.095 0.000 2.117 108 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 108 D C 2.135 178.393 176.300 -0.069 0.000 0.987 108 D CA 1.783 55.797 54.000 0.024 0.000 0.829 108 D CB -0.388 40.440 40.800 0.046 0.000 0.961 108 D HN 0.503 nan 8.370 nan 0.000 0.460 109 I N 0.465 120.995 120.570 -0.067 0.000 2.716 109 I HA -0.079 4.091 4.170 -0.000 0.000 0.259 109 I C 0.777 176.803 176.117 -0.153 0.000 1.172 109 I CA 0.195 61.441 61.300 -0.091 0.000 1.478 109 I CB 0.335 38.301 38.000 -0.057 0.000 1.104 109 I HN -0.128 nan 8.210 nan 0.000 0.439 110 E N 1.696 121.773 120.200 -0.205 0.000 2.414 110 E HA -0.119 4.231 4.350 -0.000 0.000 0.263 110 E C -0.335 176.065 176.600 -0.333 0.000 1.000 110 E CA -0.197 56.033 56.400 -0.284 0.000 0.914 110 E CB 0.422 29.914 29.700 -0.346 0.000 0.948 110 E HN 0.135 nan 8.360 nan 0.000 0.444 111 D N 2.298 122.528 120.400 -0.283 0.000 2.389 111 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 111 D C -1.291 174.843 176.300 -0.278 0.000 1.128 111 D CA -0.022 53.830 54.000 -0.247 0.000 0.884 111 D CB 1.027 41.705 40.800 -0.202 0.000 1.194 111 D HN 0.437 nan 8.370 nan 0.000 0.441 112 A N 4.138 126.821 122.820 -0.229 0.000 2.330 112 A HA 0.710 5.030 4.320 -0.000 0.000 0.327 112 A C -0.700 176.819 177.584 -0.108 0.000 1.155 112 A CA -0.718 51.202 52.037 -0.194 0.000 0.803 112 A CB 1.019 19.912 19.000 -0.179 0.000 1.208 112 A HN 0.542 nan 8.150 nan 0.000 0.477 113 M N 2.603 122.160 119.600 -0.071 0.000 2.326 113 M HA 0.306 4.786 4.480 -0.000 0.000 0.292 113 M C -0.312 176.026 176.300 0.064 0.000 1.081 113 M CA -0.609 54.693 55.300 0.004 0.000 0.919 113 M CB 1.945 34.556 32.600 0.018 0.000 1.634 113 M HN 0.845 nan 8.290 nan 0.000 0.451 114 N N 0.892 119.634 118.700 0.071 0.000 2.218 114 N HA 0.122 4.862 4.740 -0.000 0.000 0.231 114 N C 0.098 175.761 175.510 0.256 0.000 1.036 114 N CA 0.619 53.782 53.050 0.187 0.000 1.139 114 N CB -0.252 38.281 38.487 0.076 0.000 1.456 114 N HN 0.811 nan 8.380 nan 0.000 0.608 115 H N -0.838 118.279 119.070 0.078 0.000 3.100 115 H HA -0.210 4.346 4.556 -0.000 0.000 0.271 115 H C -0.767 174.593 175.328 0.053 0.000 1.116 115 H CA 1.010 57.078 56.048 0.033 0.000 1.177 115 H CB -2.075 27.723 29.762 0.060 0.000 1.294 115 H HN 0.457 nan 8.280 nan 0.000 0.334 116 Y N -0.659 119.698 120.300 0.096 0.000 2.393 116 Y HA 0.372 4.922 4.550 -0.000 0.000 0.338 116 Y C 0.961 176.898 175.900 0.061 0.000 1.029 116 Y CA -0.661 57.484 58.100 0.075 0.000 1.239 116 Y CB 0.919 39.406 38.460 0.045 0.000 1.170 116 Y HN 0.060 nan 8.280 nan 0.000 0.515 117 D N 3.160 123.634 120.400 0.123 0.000 2.355 117 D HA -0.126 4.514 4.640 -0.000 0.000 0.233 117 D C 1.494 177.889 176.300 0.158 0.000 0.997 117 D CA 1.916 55.959 54.000 0.071 0.000 0.920 117 D CB 0.145 40.982 40.800 0.062 0.000 1.063 117 D HN 0.439 nan 8.370 nan 0.000 0.465 118 V N -2.683 117.341 119.914 0.183 0.000 2.908 118 V HA 0.512 4.632 4.120 -0.000 0.000 0.240 118 V C 0.786 177.009 176.094 0.214 0.000 1.117 118 V CA -0.051 62.362 62.300 0.188 0.000 1.133 118 V CB -0.069 31.841 31.823 0.144 0.000 0.857 118 V HN -0.042 nan 8.190 nan 0.000 0.478 119 R N 0.126 120.766 120.500 0.234 0.000 2.817 119 R HA 0.613 4.953 4.340 -0.000 0.000 0.268 119 R C -0.635 175.785 176.300 0.199 0.000 1.027 119 R CA -0.287 55.915 56.100 0.169 0.000 0.928 119 R CB 1.525 31.862 30.300 0.061 0.000 1.228 119 R HN 0.326 nan 8.270 nan 0.000 0.469 120 S N 0.699 116.473 115.700 0.122 0.000 2.580 120 S HA 0.223 4.693 4.470 -0.000 0.000 0.274 120 S C -0.600 174.095 174.600 0.160 0.000 1.329 120 S CA -0.144 58.158 58.200 0.170 0.000 1.036 120 S CB 0.460 63.741 63.200 0.135 0.000 0.919 120 S HN 0.269 nan 8.310 nan 0.000 0.515 121 E N 2.497 122.800 120.200 0.171 0.000 2.256 121 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 121 E C -1.542 175.113 176.600 0.091 0.000 0.877 121 E CA -0.449 56.022 56.400 0.118 0.000 0.757 121 E CB 1.786 31.526 29.700 0.066 0.000 1.183 121 E HN 0.696 nan 8.360 nan 0.000 0.418 122 Y N -1.247 119.020 120.300 -0.056 0.000 2.553 122 Y HA 0.711 5.261 4.550 -0.000 0.000 0.347 122 Y C -0.613 175.249 175.900 -0.064 0.000 1.019 122 Y CA -1.092 56.957 58.100 -0.085 0.000 1.032 122 Y CB 1.409 39.831 38.460 -0.064 0.000 1.284 122 Y HN 0.223 nan 8.280 nan 0.000 0.466 123 T N 0.383 114.903 114.554 -0.056 0.000 2.812 123 T HA 0.756 5.106 4.350 -0.000 0.000 0.282 123 T C -0.608 174.094 174.700 0.003 0.000 0.990 123 T CA -0.427 61.606 62.100 -0.112 0.000 0.960 123 T CB 0.998 69.815 68.868 -0.084 0.000 0.948 123 T HN 1.130 nan 8.240 nan 0.000 0.438 124 S N 2.394 118.081 115.700 -0.022 0.000 2.599 124 S HA 0.640 5.110 4.470 -0.000 0.000 0.287 124 S C -0.747 173.851 174.600 -0.004 0.000 1.105 124 S CA -1.199 57.023 58.200 0.036 0.000 0.899 124 S CB 1.562 64.835 63.200 0.121 0.000 1.100 124 S HN 1.018 nan 8.310 nan 0.000 0.482 125 Q N 1.059 120.862 119.800 0.005 0.000 2.235 125 Q HA 0.692 5.032 4.340 -0.000 0.000 0.250 125 Q C -1.246 174.752 176.000 -0.004 0.000 0.909 125 Q CA -0.882 54.918 55.803 -0.005 0.000 0.910 125 Q CB 0.599 29.336 28.738 -0.001 0.000 1.223 125 Q HN 0.591 nan 8.270 nan 0.000 0.432 126 L N 1.800 123.016 121.223 -0.011 0.000 2.334 126 L HA 0.815 5.155 4.340 -0.000 0.000 0.273 126 L C 0.727 177.594 176.870 -0.006 0.000 1.013 126 L CA 0.145 54.977 54.840 -0.013 0.000 0.816 126 L CB 1.484 43.530 42.059 -0.022 0.000 1.278 126 L HN 1.049 nan 8.230 nan 0.000 0.431 127 G N 1.085 109.885 108.800 -0.002 0.000 2.697 127 G HA2 0.049 4.009 3.960 -0.000 0.000 0.240 127 G HA3 0.049 4.009 3.960 -0.000 0.000 0.240 127 G C -0.888 174.018 174.900 0.011 0.000 1.346 127 G CA 0.053 45.157 45.100 0.007 0.000 0.887 127 G HN 1.032 nan 8.290 nan 0.000 0.569 128 E N -1.759 118.449 120.200 0.013 0.000 2.388 128 E HA 0.582 4.932 4.350 -0.000 0.000 0.280 128 E C -1.377 175.231 176.600 0.013 0.000 1.019 128 E CA -0.366 56.042 56.400 0.014 0.000 0.806 128 E CB 1.299 31.011 29.700 0.019 0.000 1.246 128 E HN 1.094 nan 8.360 nan 0.000 0.443 129 S N 1.651 117.357 115.700 0.011 0.000 2.474 129 S HA 0.522 4.992 4.470 -0.000 0.000 0.321 129 S C -0.618 173.988 174.600 0.011 0.000 1.080 129 S CA -0.566 57.640 58.200 0.010 0.000 1.106 129 S CB 0.154 63.359 63.200 0.007 0.000 0.984 129 S HN 0.429 nan 8.310 nan 0.000 0.464 130 L N 4.253 125.482 121.223 0.011 0.000 2.578 130 L HA 0.999 5.339 4.340 -0.000 0.000 0.259 130 L C -0.179 176.697 176.870 0.010 0.000 1.082 130 L CA -0.279 54.568 54.840 0.012 0.000 0.843 130 L CB 1.497 43.564 42.059 0.014 0.000 1.535 130 L HN 0.728 nan 8.230 nan 0.000 0.510 131 A N 1.476 124.301 122.820 0.009 0.000 2.574 131 A HA 0.814 5.134 4.320 -0.000 0.000 0.297 131 A C -1.479 176.110 177.584 0.008 0.000 1.062 131 A CA -0.343 51.699 52.037 0.008 0.000 0.686 131 A CB 1.504 20.509 19.000 0.007 0.000 1.285 131 A HN 0.699 nan 8.150 nan 0.000 0.403 132 M N 0.508 120.112 119.600 0.007 0.000 2.325 132 M HA 0.850 5.330 4.480 -0.000 0.000 0.285 132 M C -0.771 175.532 176.300 0.006 0.000 1.119 132 M CA -0.207 55.096 55.300 0.007 0.000 0.959 132 M CB 1.762 34.367 32.600 0.007 0.000 1.737 132 M HN 2.287 nan 8.290 nan 0.000 0.486 133 A N 1.591 124.414 122.820 0.005 0.000 2.456 133 A HA 0.993 5.313 4.320 -0.000 0.000 0.294 133 A C -1.950 175.637 177.584 0.004 0.000 1.057 133 A CA -0.261 51.779 52.037 0.005 0.000 0.623 133 A CB 0.438 19.440 19.000 0.004 0.000 1.338 133 A HN 1.912 nan 8.150 nan 0.000 0.464 134 A N -0.473 122.349 122.820 0.004 0.000 2.475 134 A HA 0.798 5.118 4.320 -0.000 0.000 0.281 134 A C -1.078 176.508 177.584 0.003 0.000 1.263 134 A CA -0.412 51.627 52.037 0.004 0.000 0.776 134 A CB 0.583 19.585 19.000 0.003 0.000 1.347 134 A HN 0.743 nan 8.150 nan 0.000 0.443 135 D N -0.717 119.684 120.400 0.003 0.000 2.339 135 D HA 0.528 5.168 4.640 -0.000 0.000 0.245 135 D C 0.757 177.058 176.300 0.003 0.000 1.115 135 D CA 1.915 55.916 54.000 0.003 0.000 0.917 135 D CB 1.138 41.940 40.800 0.003 0.000 1.192 135 D HN 1.295 nan 8.370 nan 0.000 0.428 136 G N -0.056 108.745 108.800 0.002 0.000 2.384 136 G HA2 0.483 4.443 3.960 -0.000 0.000 0.204 136 G HA3 0.483 4.443 3.960 -0.000 0.000 0.204 136 G C -1.423 173.479 174.900 0.002 0.000 1.237 136 G CA -0.079 45.022 45.100 0.002 0.000 1.060 136 G HN 1.062 nan 8.290 nan 0.000 0.514 137 A N -1.883 120.939 122.820 0.002 0.000 2.518 137 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 137 A C -0.522 177.063 177.584 0.002 0.000 1.052 137 A CA 0.603 52.641 52.037 0.002 0.000 0.824 137 A CB 1.233 20.234 19.000 0.002 0.000 1.325 137 A HN 2.220 nan 8.150 nan 0.000 0.394 138 V N 3.326 123.241 119.914 0.002 0.000 3.211 138 V HA 0.777 4.897 4.120 -0.000 0.000 0.319 138 V C -0.844 175.252 176.094 0.002 0.000 1.096 138 V CA -0.750 61.552 62.300 0.002 0.000 1.029 138 V CB 1.607 33.432 31.823 0.002 0.000 1.137 138 V HN 0.797 nan 8.190 nan 0.000 0.453 139 L N 1.990 123.214 121.223 0.002 0.000 2.333 139 L HA 0.654 4.994 4.340 -0.000 0.000 0.263 139 L C 0.159 177.030 176.870 0.003 0.000 1.014 139 L CA -0.617 54.225 54.840 0.003 0.000 0.820 139 L CB 1.269 43.330 42.059 0.003 0.000 1.352 139 L HN 0.752 nan 8.230 nan 0.000 0.421 140 A N 1.668 124.490 122.820 0.003 0.000 2.395 140 A HA 0.528 4.848 4.320 -0.000 0.000 0.286 140 A C -0.104 177.482 177.584 0.004 0.000 1.193 140 A CA -0.108 51.931 52.037 0.003 0.000 0.852 140 A CB -0.259 18.743 19.000 0.003 0.000 1.118 140 A HN 0.729 nan 8.150 nan 0.000 0.524 141 E N 1.679 121.881 120.200 0.004 0.000 2.278 141 E HA 0.522 4.872 4.350 -0.000 0.000 0.272 141 E C -1.515 175.087 176.600 0.004 0.000 0.890 141 E CA -0.505 55.897 56.400 0.004 0.000 0.770 141 E CB 2.280 31.982 29.700 0.004 0.000 1.212 141 E HN 0.575 nan 8.360 nan 0.000 0.415 142 I N 1.864 122.437 120.570 0.005 0.000 2.740 142 I HA 0.721 4.891 4.170 -0.000 0.000 0.303 142 I C -1.217 174.903 176.117 0.005 0.000 1.044 142 I CA -0.607 60.696 61.300 0.005 0.000 1.064 142 I CB 1.790 39.793 38.000 0.005 0.000 1.249 142 I HN 0.672 nan 8.210 nan 0.000 0.433 143 A N 3.429 126.252 122.820 0.004 0.000 2.387 143 A HA 1.009 5.329 4.320 -0.000 0.000 0.303 143 A C -0.550 177.037 177.584 0.005 0.000 1.145 143 A CA -0.115 51.925 52.037 0.004 0.000 0.801 143 A CB 1.410 20.412 19.000 0.003 0.000 1.342 143 A HN 0.999 nan 8.150 nan 0.000 0.440 144 G N -0.961 107.842 108.800 0.004 0.000 2.660 144 G HA2 0.571 4.531 3.960 -0.000 0.000 0.290 144 G HA3 0.571 4.531 3.960 -0.000 0.000 0.290 144 G C -1.835 173.067 174.900 0.003 0.000 1.432 144 G CA -0.497 44.606 45.100 0.004 0.000 0.807 144 G HN 0.745 nan 8.290 nan 0.000 0.485 145 L N -0.671 120.554 121.223 0.003 0.000 2.323 145 L HA 0.592 4.932 4.340 -0.000 0.000 0.265 145 L C -0.274 176.596 176.870 0.001 0.000 1.012 145 L CA -0.836 54.005 54.840 0.001 0.000 0.820 145 L CB 2.326 44.384 42.059 -0.001 0.000 1.334 145 L HN 0.597 nan 8.230 nan 0.000 0.427 146 C N 1.299 120.599 119.300 -0.000 0.000 2.405 146 C HA 0.427 4.887 4.460 -0.000 0.000 0.365 146 C C 0.272 175.259 174.990 -0.006 0.000 1.233 146 C CA -0.709 58.308 59.018 -0.001 0.000 2.230 146 C CB 0.701 28.441 27.740 -0.000 0.000 2.443 146 C HN 0.628 nan 8.230 nan 0.000 0.556 147 N N 0.309 119.005 118.700 -0.008 0.000 2.430 147 N HA 0.669 5.409 4.740 -0.000 0.000 0.298 147 N C -1.331 174.167 175.510 -0.019 0.000 1.130 147 N CA -0.306 52.735 53.050 -0.014 0.000 0.894 147 N CB 1.593 40.071 38.487 -0.015 0.000 1.209 147 N HN 0.504 nan 8.380 nan 0.000 0.503 148 V N 1.740 121.638 119.914 -0.026 0.000 2.588 148 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 148 V C -0.946 175.117 176.094 -0.052 0.000 1.042 148 V CA -0.574 61.705 62.300 -0.035 0.000 0.877 148 V CB 1.325 33.128 31.823 -0.033 0.000 0.996 148 V HN 0.869 nan 8.190 nan 0.000 0.425 149 E N 4.057 124.215 120.200 -0.070 0.000 2.221 149 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 149 E C -1.140 175.361 176.600 -0.164 0.000 0.933 149 E CA -0.865 55.474 56.400 -0.102 0.000 0.809 149 E CB 2.086 31.727 29.700 -0.099 0.000 1.190 149 E HN 0.431 nan 8.360 nan 0.000 0.406 150 S N 2.030 117.622 115.700 -0.180 0.000 2.542 150 S HA 0.242 4.712 4.470 -0.000 0.000 0.245 150 S C -0.632 173.812 174.600 -0.261 0.000 1.325 150 S CA -0.942 57.114 58.200 -0.239 0.000 1.176 150 S CB 0.462 63.575 63.200 -0.145 0.000 1.045 150 S HN 0.328 nan 8.310 nan 0.000 0.481 151 K N 1.850 121.957 120.400 -0.488 0.000 2.118 151 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 151 K C -0.817 175.698 176.600 -0.142 0.000 1.000 151 K CA -0.485 55.606 56.287 -0.326 0.000 0.929 151 K CB 1.152 33.441 32.500 -0.351 0.000 1.021 151 K HN 0.608 nan 8.250 nan 0.000 0.463 152 Y N 1.687 121.943 120.300 -0.074 0.000 2.377 152 Y HA 0.318 4.868 4.550 -0.000 0.000 0.339 152 Y C -0.941 175.002 175.900 0.072 0.000 1.011 152 Y CA -0.803 57.302 58.100 0.008 0.000 1.093 152 Y CB 1.262 39.719 38.460 -0.004 0.000 1.201 152 Y HN 0.446 nan 8.280 nan 0.000 0.455 153 N N 5.159 123.499 118.700 -0.600 0.000 2.531 153 N HA 0.163 4.903 4.740 -0.000 0.000 0.268 153 N C -1.264 173.832 175.510 -0.690 0.000 1.023 153 N CA -0.695 52.071 53.050 -0.473 0.000 0.896 153 N CB 1.613 40.002 38.487 -0.163 0.000 1.233 153 N HN 0.779 nan 8.380 nan 0.000 0.512 154 E N 0.909 120.765 120.200 -0.573 0.000 2.314 154 E HA 0.408 4.758 4.350 -0.000 0.000 0.262 154 E C -0.586 175.952 176.600 -0.104 0.000 1.093 154 E CA -0.758 55.466 56.400 -0.292 0.000 0.908 154 E CB 0.784 30.474 29.700 -0.017 0.000 1.091 154 E HN 0.330 nan 8.360 nan 0.000 0.425 155 N N 1.330 119.997 118.700 -0.053 0.000 2.346 155 N HA 0.289 5.029 4.740 -0.000 0.000 0.289 155 N C -1.635 173.862 175.510 -0.020 0.000 1.027 155 N CA -0.723 52.304 53.050 -0.038 0.000 0.864 155 N CB 1.001 39.447 38.487 -0.068 0.000 1.370 155 N HN 0.604 nan 8.380 nan 0.000 0.481 156 I N 1.863 122.420 120.570 -0.022 0.000 2.562 156 I HA 0.350 4.520 4.170 -0.000 0.000 0.301 156 I C -0.285 175.809 176.117 -0.039 0.000 1.003 156 I CA -0.669 60.615 61.300 -0.025 0.000 1.127 156 I CB 1.630 39.614 38.000 -0.027 0.000 1.304 156 I HN 0.666 nan 8.210 nan 0.000 0.446 157 E N 4.522 124.700 120.200 -0.036 0.000 2.259 157 E HA 0.317 4.667 4.350 -0.000 0.000 0.281 157 E C 0.168 176.742 176.600 -0.042 0.000 1.037 157 E CA -0.304 56.073 56.400 -0.039 0.000 0.854 157 E CB 1.010 30.690 29.700 -0.034 0.000 1.051 157 E HN 0.754 nan 8.360 nan 0.000 0.409 158 G N 4.004 112.776 108.800 -0.046 0.000 3.444 158 G HA2 0.352 4.312 3.960 -0.000 0.000 0.315 158 G HA3 0.352 4.312 3.960 -0.000 0.000 0.315 158 G C -0.009 174.872 174.900 -0.032 0.000 1.079 158 G CA -0.330 44.742 45.100 -0.047 0.000 1.500 158 G HN 0.222 nan 8.290 nan 0.000 0.518 159 L N 1.315 122.525 121.223 -0.023 0.000 2.867 159 L HA 0.884 5.224 4.340 -0.000 0.000 0.158 159 L C 1.183 178.051 176.870 -0.003 0.000 1.387 159 L CA 0.181 55.015 54.840 -0.009 0.000 1.696 159 L CB -0.407 41.650 42.059 -0.004 0.000 2.480 159 L HN 0.602 nan 8.230 nan 0.000 0.522 160 G N -1.407 107.397 108.800 0.008 0.000 2.653 160 G HA2 0.243 4.203 3.960 -0.000 0.000 0.656 160 G HA3 0.243 4.203 3.960 -0.000 0.000 0.656 160 G C -0.864 174.047 174.900 0.018 0.000 1.419 160 G CA -0.300 44.807 45.100 0.011 0.000 0.862 160 G HN 0.605 nan 8.290 nan 0.000 0.639 161 T N -0.503 114.064 114.554 0.021 0.000 2.936 161 T HA 0.960 5.310 4.350 -0.000 0.000 0.282 161 T C 0.276 174.981 174.700 0.009 0.000 1.003 161 T CA 0.620 62.734 62.100 0.023 0.000 1.005 161 T CB 1.480 70.368 68.868 0.033 0.000 1.097 161 T HN 2.241 nan 8.240 nan 0.000 0.532 162 A N 1.783 124.600 122.820 -0.004 0.000 2.414 162 A HA 0.580 4.900 4.320 -0.000 0.000 0.286 162 A C -0.200 177.351 177.584 -0.054 0.000 1.073 162 A CA -0.626 51.397 52.037 -0.023 0.000 0.727 162 A CB 1.518 20.503 19.000 -0.026 0.000 1.215 162 A HN 0.762 nan 8.150 nan 0.000 0.430 163 T N 2.340 116.848 114.554 -0.078 0.000 2.733 163 T HA 0.523 4.873 4.350 -0.000 0.000 0.294 163 T C -0.607 173.910 174.700 -0.306 0.000 0.956 163 T CA -0.053 61.939 62.100 -0.179 0.000 0.987 163 T CB -0.173 68.617 68.868 -0.130 0.000 0.920 163 T HN 0.614 nan 8.240 nan 0.000 0.470 164 V N 7.678 127.404 119.914 -0.314 0.000 2.417 164 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 164 V C 0.472 176.369 176.094 -0.330 0.000 1.024 164 V CA -1.027 61.114 62.300 -0.264 0.000 0.861 164 V CB 1.382 33.120 31.823 -0.142 0.000 0.985 164 V HN 0.881 nan 8.190 nan 0.000 0.436 165 I N 2.580 122.994 120.570 -0.260 0.000 2.519 165 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 165 I C 1.546 177.653 176.117 -0.017 0.000 1.047 165 I CA 0.137 61.405 61.300 -0.053 0.000 1.381 165 I CB 1.252 39.337 38.000 0.141 0.000 1.417 165 I HN 0.882 nan 8.210 nan 0.000 0.540 166 E N 2.583 122.794 120.200 0.018 0.000 2.118 166 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 166 E C 1.659 178.260 176.600 0.002 0.000 0.992 166 E CA 2.044 58.446 56.400 0.003 0.000 0.804 166 E CB 0.108 29.814 29.700 0.009 0.000 0.741 166 E HN 0.947 nan 8.360 nan 0.000 0.458 167 T N -1.953 112.609 114.554 0.013 0.000 2.708 167 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 167 T C 2.001 176.702 174.700 0.002 0.000 1.037 167 T CA 1.824 63.929 62.100 0.008 0.000 1.146 167 T CB -0.823 68.053 68.868 0.013 0.000 0.865 167 T HN 0.017 nan 8.240 nan 0.000 0.435 168 T N 1.333 115.887 114.554 0.001 0.000 2.904 168 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 168 T C 2.048 176.739 174.700 -0.015 0.000 1.059 168 T CA 1.201 63.297 62.100 -0.007 0.000 1.137 168 T CB -0.357 68.506 68.868 -0.009 0.000 0.879 168 T HN 0.395 nan 8.240 nan 0.000 0.467 169 Q N 1.685 121.472 119.800 -0.020 0.000 2.124 169 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 169 Q C 1.805 177.794 176.000 -0.017 0.000 0.977 169 Q CA 1.722 57.510 55.803 -0.024 0.000 0.850 169 Q CB -0.331 28.388 28.738 -0.032 0.000 0.901 169 Q HN 0.642 nan 8.270 nan 0.000 0.429 170 N N -0.884 117.809 118.700 -0.012 0.000 2.290 170 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 170 N C 1.386 176.891 175.510 -0.008 0.000 1.016 170 N CA 0.683 53.728 53.050 -0.009 0.000 0.871 170 N CB -0.028 38.455 38.487 -0.006 0.000 0.987 170 N HN 0.097 nan 8.380 nan 0.000 0.431 171 K N 0.714 121.110 120.400 -0.007 0.000 2.057 171 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 171 K C -0.241 176.355 176.600 -0.007 0.000 1.050 171 K CA 0.847 57.131 56.287 -0.005 0.000 0.935 171 K CB 0.130 32.627 32.500 -0.004 0.000 0.715 171 K HN 0.104 nan 8.250 nan 0.000 0.439 172 A N -0.284 122.531 122.820 -0.009 0.000 2.340 172 A HA 0.602 4.922 4.320 -0.000 0.000 0.297 172 A C 0.132 177.708 177.584 -0.013 0.000 1.195 172 A CA -0.252 51.779 52.037 -0.010 0.000 0.769 172 A CB 1.591 20.585 19.000 -0.010 0.000 1.163 172 A HN 0.284 nan 8.150 nan 0.000 0.472 173 A N 2.348 125.160 122.820 -0.012 0.000 2.016 173 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 173 A C 1.466 179.041 177.584 -0.015 0.000 1.162 173 A CA 0.912 52.940 52.037 -0.014 0.000 0.662 173 A CB -0.209 18.784 19.000 -0.012 0.000 0.812 173 A HN 0.678 nan 8.150 nan 0.000 0.450 174 L N -0.505 120.710 121.223 -0.013 0.000 2.217 174 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 174 L C 2.495 179.356 176.870 -0.015 0.000 1.107 174 L CA 2.075 56.907 54.840 -0.013 0.000 0.783 174 L CB -1.980 40.073 42.059 -0.010 0.000 0.919 174 L HN 0.430 nan 8.230 nan 0.000 0.442 175 T N -1.015 113.529 114.554 -0.017 0.000 3.007 175 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 175 T C 1.510 176.195 174.700 -0.025 0.000 1.107 175 T CA 1.370 63.458 62.100 -0.020 0.000 1.118 175 T CB 0.063 68.919 68.868 -0.021 0.000 0.889 175 T HN 0.300 nan 8.240 nan 0.000 0.506 176 D N 0.164 120.548 120.400 -0.027 0.000 2.144 176 D HA -0.014 4.626 4.640 -0.000 0.000 0.207 176 D C 2.237 178.521 176.300 -0.026 0.000 0.970 176 D CA 1.016 54.997 54.000 -0.031 0.000 0.853 176 D CB -0.055 40.725 40.800 -0.034 0.000 1.007 176 D HN 0.310 nan 8.370 nan 0.000 0.469 177 Q N -0.292 119.495 119.800 -0.022 0.000 2.170 177 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 177 Q C 2.237 178.227 176.000 -0.016 0.000 0.976 177 Q CA 0.695 56.487 55.803 -0.018 0.000 0.858 177 Q CB -0.130 28.599 28.738 -0.015 0.000 0.907 177 Q HN 0.182 nan 8.270 nan 0.000 0.433 178 V N 0.506 120.411 119.914 -0.016 0.000 2.358 178 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 178 V C 2.133 178.217 176.094 -0.015 0.000 1.047 178 V CA 1.717 64.009 62.300 -0.014 0.000 1.035 178 V CB -0.999 30.816 31.823 -0.013 0.000 0.658 178 V HN 0.446 nan 8.190 nan 0.000 0.452 179 A N -0.358 122.450 122.820 -0.019 0.000 1.877 179 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 179 A C 2.143 179.716 177.584 -0.019 0.000 1.186 179 A CA 1.905 53.929 52.037 -0.020 0.000 0.620 179 A CB -0.573 18.410 19.000 -0.028 0.000 0.822 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 L N -0.309 120.902 121.223 -0.019 0.000 2.046 180 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 180 L C 2.724 179.586 176.870 -0.014 0.000 1.077 180 L CA 1.809 56.639 54.840 -0.017 0.000 0.747 180 L CB -0.708 41.340 42.059 -0.017 0.000 0.896 180 L HN 0.423 nan 8.230 nan 0.000 0.432 181 G N -1.423 107.369 108.800 -0.014 0.000 2.484 181 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 181 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 181 G C 1.762 176.654 174.900 -0.013 0.000 1.130 181 G CA 0.388 45.480 45.100 -0.013 0.000 0.784 181 G HN 0.151 nan 8.290 nan 0.000 0.543 182 K N 1.400 121.793 120.400 -0.012 0.000 2.099 182 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 182 K C 2.490 179.083 176.600 -0.012 0.000 1.047 182 K CA 1.280 57.560 56.287 -0.011 0.000 0.963 182 K CB -0.299 32.196 32.500 -0.009 0.000 0.759 182 K HN 0.525 nan 8.250 nan 0.000 0.451 183 E N 0.601 120.794 120.200 -0.012 0.000 2.204 183 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 183 E C 2.162 178.753 176.600 -0.015 0.000 0.990 183 E CA 0.929 57.322 56.400 -0.012 0.000 0.821 183 E CB -0.502 29.192 29.700 -0.010 0.000 0.750 183 E HN 0.331 nan 8.360 nan 0.000 0.477 184 I N 0.762 121.321 120.570 -0.018 0.000 2.252 184 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 184 I C 2.024 178.123 176.117 -0.031 0.000 1.102 184 I CA 0.837 62.122 61.300 -0.024 0.000 1.385 184 I CB 0.090 38.076 38.000 -0.023 0.000 1.064 184 I HN 0.115 nan 8.210 nan 0.000 0.414 185 I N 1.238 121.793 120.570 -0.025 0.000 2.315 185 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 185 I C 2.840 178.944 176.117 -0.022 0.000 1.117 185 I CA 1.429 62.714 61.300 -0.025 0.000 1.404 185 I CB -1.979 36.011 38.000 -0.017 0.000 1.071 185 I HN 0.252 nan 8.210 nan 0.000 0.419 186 A N 1.033 123.843 122.820 -0.017 0.000 1.908 186 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 186 A C 2.447 180.021 177.584 -0.018 0.000 1.181 186 A CA 2.249 54.279 52.037 -0.012 0.000 0.627 186 A CB -0.622 18.373 19.000 -0.008 0.000 0.818 186 A HN 0.431 nan 8.150 nan 0.000 0.445 187 A N -1.256 121.548 122.820 -0.026 0.000 2.147 187 A HA 0.374 4.694 4.320 -0.000 0.000 0.211 187 A C 1.979 179.532 177.584 -0.051 0.000 1.160 187 A CA 0.491 52.507 52.037 -0.035 0.000 0.781 187 A CB -0.285 18.694 19.000 -0.034 0.000 0.842 187 A HN 0.413 nan 8.150 nan 0.000 0.475 188 L N 0.217 121.405 121.223 -0.058 0.000 2.156 188 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 188 L C 2.885 179.716 176.870 -0.065 0.000 1.095 188 L CA 1.805 56.595 54.840 -0.085 0.000 0.770 188 L CB -0.589 41.415 42.059 -0.091 0.000 0.914 188 L HN 0.625 nan 8.230 nan 0.000 0.439 189 T N -3.617 110.915 114.554 -0.036 0.000 2.985 189 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 189 T C 1.811 176.508 174.700 -0.006 0.000 1.076 189 T CA 0.553 62.645 62.100 -0.014 0.000 1.135 189 T CB -0.086 68.781 68.868 -0.001 0.000 0.890 189 T HN 0.203 nan 8.240 nan 0.000 0.480 190 K N 1.265 121.655 120.400 -0.017 0.000 2.148 190 K HA 0.205 4.525 4.320 -0.000 0.000 0.204 190 K C 2.710 179.293 176.600 -0.027 0.000 1.050 190 K CA 1.023 57.298 56.287 -0.020 0.000 0.942 190 K CB -0.335 32.148 32.500 -0.030 0.000 0.724 190 K HN 0.442 nan 8.250 nan 0.000 0.446 191 A N 1.482 124.279 122.820 -0.039 0.000 1.898 191 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 191 A C 1.986 179.569 177.584 -0.002 0.000 1.181 191 A CA 1.087 53.099 52.037 -0.040 0.000 0.620 191 A CB -0.321 18.625 19.000 -0.091 0.000 0.819 191 A HN 0.180 nan 8.150 nan 0.000 0.442 192 R N -0.400 120.099 120.500 -0.002 0.000 2.103 192 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 192 R C 2.450 178.797 176.300 0.079 0.000 1.142 192 R CA 1.319 57.444 56.100 0.042 0.000 0.960 192 R CB -0.552 29.768 30.300 0.033 0.000 0.858 192 R HN 0.521 nan 8.270 nan 0.000 0.439 193 A N 1.080 123.936 122.820 0.060 0.000 1.948 193 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 193 A C 2.331 179.971 177.584 0.094 0.000 1.177 193 A CA 1.952 54.032 52.037 0.073 0.000 0.636 193 A CB -0.585 18.440 19.000 0.041 0.000 0.815 193 A HN 0.447 nan 8.150 nan 0.000 0.449 194 A N -0.600 122.267 122.820 0.079 0.000 1.898 194 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 194 A C 2.123 179.887 177.584 0.299 0.000 1.183 194 A CA 1.164 53.281 52.037 0.133 0.000 0.622 194 A CB -0.483 18.549 19.000 0.054 0.000 0.824 194 A HN 0.448 nan 8.150 nan 0.000 0.444 195 L N 0.098 121.445 121.223 0.207 0.000 2.056 195 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 195 L C 2.904 179.936 176.870 0.269 0.000 1.078 195 L CA 1.766 56.715 54.840 0.182 0.000 0.749 195 L CB -1.026 41.125 42.059 0.153 0.000 0.901 195 L HN 0.642 nan 8.230 nan 0.000 0.433 196 T N -0.660 114.053 114.554 0.266 0.000 2.824 196 T HA 0.005 4.355 4.350 -0.000 0.000 0.238 196 T C 0.456 175.357 174.700 0.334 0.000 1.067 196 T CA 0.577 62.840 62.100 0.272 0.000 1.286 196 T CB -0.071 68.907 68.868 0.183 0.000 0.980 196 T HN 0.316 nan 8.240 nan 0.000 0.414 197 K N 0.643 121.176 120.400 0.222 0.000 2.232 197 K HA 0.357 4.677 4.320 -0.000 0.000 0.348 197 K C -1.651 175.038 176.600 0.148 0.000 1.653 197 K CA -0.588 55.785 56.287 0.144 0.000 1.028 197 K CB -0.307 32.232 32.500 0.065 0.000 1.411 197 K HN 0.321 nan 8.250 nan 0.000 0.463 198 N N 1.006 119.789 118.700 0.139 0.000 3.344 198 N HA 0.320 5.060 4.740 -0.000 0.000 0.296 198 N C -1.683 173.925 175.510 0.163 0.000 1.571 198 N CA -0.670 52.472 53.050 0.153 0.000 0.844 198 N CB 0.946 39.513 38.487 0.133 0.000 1.718 198 N HN 0.368 nan 8.380 nan 0.000 0.589 199 Y N 0.868 121.193 120.300 0.041 0.000 2.352 199 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 199 Y C -0.527 175.379 175.900 0.010 0.000 0.992 199 Y CA -0.540 57.572 58.100 0.019 0.000 1.100 199 Y CB 1.178 39.651 38.460 0.022 0.000 1.192 199 Y HN 0.144 nan 8.280 nan 0.000 0.458 200 V N 9.369 129.106 119.914 -0.295 0.000 2.417 200 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 200 V C -2.015 173.985 176.094 -0.156 0.000 1.024 200 V CA -2.299 59.905 62.300 -0.160 0.000 0.861 200 V CB 1.741 33.468 31.823 -0.160 0.000 0.985 200 V HN 0.808 nan 8.190 nan 0.000 0.436 201 P HA -0.019 nan 4.420 nan 0.000 0.214 201 P C 0.293 177.581 177.300 -0.021 0.000 1.163 201 P CA 1.402 64.517 63.100 0.025 0.000 0.883 201 P CB 0.022 31.744 31.700 0.037 0.000 0.788 202 A N -0.082 122.714 122.820 -0.040 0.000 2.440 202 A HA 0.476 4.796 4.320 -0.000 0.000 0.251 202 A C 0.537 178.064 177.584 -0.094 0.000 1.089 202 A CA 0.022 52.028 52.037 -0.050 0.000 0.779 202 A CB -0.316 18.660 19.000 -0.041 0.000 1.022 202 A HN 0.199 nan 8.150 nan 0.000 0.492 203 A N 3.767 126.534 122.820 -0.088 0.000 2.899 203 A HA 0.327 4.647 4.320 -0.000 0.000 0.287 203 A C 0.205 177.713 177.584 -0.126 0.000 1.715 203 A CA -0.181 51.783 52.037 -0.121 0.000 1.393 203 A CB -0.682 18.267 19.000 -0.085 0.000 1.070 203 A HN 0.836 nan 8.150 nan 0.000 0.587 204 D N 0.704 121.008 120.400 -0.159 0.000 2.511 204 D HA 0.300 4.940 4.640 -0.000 0.000 0.276 204 D C -0.000 176.163 176.300 -0.227 0.000 1.220 204 D CA -0.382 53.526 54.000 -0.153 0.000 1.077 204 D CB 0.583 41.307 40.800 -0.127 0.000 1.126 204 D HN 0.334 nan 8.370 nan 0.000 0.583 205 R N 0.063 120.419 120.500 -0.240 0.000 2.351 205 R HA 0.266 4.606 4.340 -0.000 0.000 0.318 205 R C -0.663 175.204 176.300 -0.723 0.000 1.055 205 R CA -0.124 55.693 56.100 -0.471 0.000 0.968 205 R CB 0.239 30.367 30.300 -0.287 0.000 0.974 205 R HN 0.032 nan 8.270 nan 0.000 0.439 206 V N 5.988 125.399 119.914 -0.838 0.000 2.304 206 V HA 0.395 4.515 4.120 -0.000 0.000 0.269 206 V C -0.404 175.207 176.094 -0.804 0.000 1.036 206 V CA -0.336 61.582 62.300 -0.637 0.000 0.840 206 V CB -0.457 31.122 31.823 -0.407 0.000 1.036 206 V HN 0.497 nan 8.190 nan 0.000 0.466 207 F N 3.502 123.332 119.950 -0.200 0.000 2.712 207 F HA 0.822 5.349 4.527 -0.000 0.000 0.367 207 F C 0.088 175.537 175.800 -0.586 0.000 1.132 207 F CA -1.159 56.513 58.000 -0.546 0.000 1.066 207 F CB 1.025 39.766 39.000 -0.431 0.000 1.416 207 F HN 0.426 nan 8.300 nan 0.000 0.515 208 Y N -1.430 118.679 120.300 -0.318 0.000 3.123 208 Y HA 0.575 5.125 4.550 -0.000 0.000 0.305 208 Y C 0.331 175.796 175.900 -0.725 0.000 1.560 208 Y CA -2.633 55.225 58.100 -0.403 0.000 1.048 208 Y CB -0.790 37.527 38.460 -0.238 0.000 1.380 208 Y HN 0.777 nan 8.280 nan 0.000 0.618 209 C N 1.716 120.848 119.300 -0.280 0.000 2.652 209 C HA 0.041 4.501 4.460 -0.000 0.000 0.401 209 C C 0.289 175.156 174.990 -0.205 0.000 1.292 209 C CA -1.107 57.709 59.018 -0.337 0.000 1.785 209 C CB -0.926 26.356 27.740 -0.764 0.000 2.659 209 C HN 0.745 nan 8.230 nan 0.000 0.634 210 D N 3.434 123.872 120.400 0.064 0.000 2.520 210 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 210 D C -2.224 174.155 176.300 0.131 0.000 1.160 210 D CA -0.508 53.634 54.000 0.237 0.000 0.877 210 D CB -0.087 40.839 40.800 0.210 0.000 1.150 210 D HN 0.592 nan 8.370 nan 0.000 0.494 211 P HA 0.222 nan 4.420 nan 0.000 0.282 211 P C -0.460 176.915 177.300 0.124 0.000 1.259 211 P CA -0.408 62.760 63.100 0.114 0.000 0.826 211 P CB 1.136 32.897 31.700 0.101 0.000 1.064 212 D N 0.170 120.657 120.400 0.146 0.000 2.018 212 D HA -0.012 4.628 4.640 -0.000 0.000 0.296 212 D C 1.449 177.829 176.300 0.133 0.000 1.100 212 D CA 0.532 54.627 54.000 0.159 0.000 0.986 212 D CB -0.677 40.237 40.800 0.190 0.000 1.127 212 D HN 0.369 nan 8.370 nan 0.000 0.421 213 S N -1.878 113.920 115.700 0.162 0.000 2.593 213 S HA 0.131 4.601 4.470 -0.000 0.000 0.217 213 S C -0.273 174.362 174.600 0.057 0.000 0.966 213 S CA -0.097 58.168 58.200 0.108 0.000 0.914 213 S CB -0.374 62.905 63.200 0.133 0.000 0.776 213 S HN 0.306 nan 8.310 nan 0.000 0.523 214 Y N 0.595 120.927 120.300 0.054 0.000 2.553 214 Y HA 0.495 5.045 4.550 -0.000 0.000 0.347 214 Y C -0.334 175.597 175.900 0.051 0.000 1.019 214 Y CA -0.954 57.176 58.100 0.050 0.000 1.032 214 Y CB 2.159 40.650 38.460 0.052 0.000 1.284 214 Y HN -0.041 nan 8.280 nan 0.000 0.466 215 S N 2.333 118.157 115.700 0.206 0.000 2.409 215 S HA 0.573 5.043 4.470 -0.000 0.000 0.308 215 S C -0.169 174.527 174.600 0.159 0.000 1.080 215 S CA -0.697 57.590 58.200 0.145 0.000 1.081 215 S CB 0.054 63.317 63.200 0.105 0.000 1.009 215 S HN 0.657 nan 8.310 nan 0.000 0.502 216 A N 4.079 126.967 122.820 0.113 0.000 2.401 216 A HA 0.477 4.797 4.320 -0.000 0.000 0.259 216 A C 0.244 177.836 177.584 0.014 0.000 1.103 216 A CA -0.520 51.562 52.037 0.075 0.000 0.789 216 A CB -0.127 18.925 19.000 0.087 0.000 1.035 216 A HN 0.826 nan 8.150 nan 0.000 0.491 217 I N 2.074 122.648 120.570 0.008 0.000 2.556 217 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 217 I C 0.447 176.531 176.117 -0.055 0.000 1.114 217 I CA -0.009 61.264 61.300 -0.044 0.000 1.418 217 I CB 0.614 38.599 38.000 -0.024 0.000 1.394 217 I HN 0.603 nan 8.210 nan 0.000 0.552 218 L N 7.367 128.494 121.223 -0.160 0.000 2.565 218 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 218 L C 0.158 177.041 176.870 0.022 0.000 1.137 218 L CA 0.287 55.100 54.840 -0.045 0.000 0.915 218 L CB -0.203 41.705 42.059 -0.251 0.000 1.232 218 L HN 0.828 nan 8.230 nan 0.000 0.473 219 A N 4.530 127.407 122.820 0.095 0.000 2.486 219 A HA 0.802 5.122 4.320 -0.000 0.000 0.300 219 A C -0.532 177.001 177.584 -0.085 0.000 1.048 219 A CA -0.320 51.709 52.037 -0.014 0.000 0.696 219 A CB 1.344 20.319 19.000 -0.041 0.000 1.278 219 A HN 0.824 nan 8.150 nan 0.000 0.405 220 A N 1.532 124.296 122.820 -0.093 0.000 2.450 220 A HA 0.553 4.873 4.320 -0.000 0.000 0.255 220 A C -0.152 177.359 177.584 -0.123 0.000 1.096 220 A CA -0.119 51.840 52.037 -0.129 0.000 0.778 220 A CB -0.330 18.616 19.000 -0.089 0.000 1.031 220 A HN 0.847 nan 8.150 nan 0.000 0.494 221 L N 3.052 124.190 121.223 -0.142 0.000 2.426 221 L HA 0.088 4.428 4.340 -0.000 0.000 0.271 221 L C 1.801 178.638 176.870 -0.055 0.000 1.169 221 L CA 0.148 54.934 54.840 -0.090 0.000 0.836 221 L CB 0.347 42.372 42.059 -0.057 0.000 1.112 221 L HN 0.867 nan 8.230 nan 0.000 0.465 222 M N 2.755 122.334 119.600 -0.036 0.000 2.099 222 M HA 0.046 4.526 4.480 -0.000 0.000 0.262 222 M C -1.308 174.981 176.300 -0.018 0.000 1.067 222 M CA 0.961 56.246 55.300 -0.026 0.000 1.124 222 M CB -1.092 31.496 32.600 -0.019 0.000 1.353 222 M HN 0.403 nan 8.290 nan 0.000 0.410 223 P HA 0.219 nan 4.420 nan 0.000 0.287 223 P C -1.335 175.961 177.300 -0.006 0.000 1.294 223 P CA -0.116 62.982 63.100 -0.004 0.000 0.776 223 P CB 0.147 31.849 31.700 0.005 0.000 0.889 224 N N 2.488 121.182 118.700 -0.011 0.000 2.918 224 N HA 0.473 5.213 4.740 -0.000 0.000 0.247 224 N C -0.584 174.924 175.510 -0.003 0.000 1.117 224 N CA -0.018 53.022 53.050 -0.015 0.000 1.005 224 N CB 0.531 39.005 38.487 -0.021 0.000 1.297 224 N HN 0.432 nan 8.380 nan 0.000 0.513 225 A N 0.262 123.084 122.820 0.004 0.000 2.577 225 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 225 A C -1.397 176.199 177.584 0.020 0.000 1.060 225 A CA -0.762 51.285 52.037 0.016 0.000 0.697 225 A CB 1.153 20.167 19.000 0.023 0.000 1.281 225 A HN 0.340 nan 8.150 nan 0.000 0.402 226 A N 1.974 124.809 122.820 0.025 0.000 2.291 226 A HA 0.767 5.087 4.320 -0.000 0.000 0.311 226 A C -0.171 177.432 177.584 0.032 0.000 1.224 226 A CA -0.397 51.654 52.037 0.023 0.000 0.821 226 A CB 0.587 19.601 19.000 0.023 0.000 1.172 226 A HN 0.912 nan 8.150 nan 0.000 0.494 227 N N 0.447 119.174 118.700 0.045 0.000 2.829 227 N HA 0.180 4.920 4.740 -0.000 0.000 0.198 227 N C 0.508 176.056 175.510 0.064 0.000 1.697 227 N CA -0.226 52.872 53.050 0.080 0.000 1.137 227 N CB -0.293 38.306 38.487 0.187 0.000 2.368 227 N HN 0.356 nan 8.380 nan 0.000 0.325 228 Y N 1.454 121.736 120.300 -0.030 0.000 2.483 228 Y HA 0.150 4.700 4.550 -0.000 0.000 0.291 228 Y C 2.021 177.894 175.900 -0.046 0.000 1.143 228 Y CA 1.172 59.250 58.100 -0.037 0.000 1.289 228 Y CB -0.583 37.858 38.460 -0.032 0.000 0.983 228 Y HN 0.443 nan 8.280 nan 0.000 0.556 229 A N -0.174 122.698 122.820 0.088 0.000 2.125 229 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 229 A C 2.373 179.939 177.584 -0.030 0.000 1.156 229 A CA 1.331 53.374 52.037 0.010 0.000 0.671 229 A CB -0.852 18.131 19.000 -0.029 0.000 0.794 229 A HN 0.360 nan 8.150 nan 0.000 0.459 230 A N -0.768 122.032 122.820 -0.034 0.000 2.119 230 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 230 A C 1.970 179.507 177.584 -0.078 0.000 1.153 230 A CA 1.082 53.087 52.037 -0.053 0.000 0.692 230 A CB -0.292 18.680 19.000 -0.046 0.000 0.799 230 A HN 0.496 nan 8.150 nan 0.000 0.458 231 L N -0.957 120.222 121.223 -0.073 0.000 2.127 231 L HA 0.074 4.414 4.340 -0.000 0.000 0.203 231 L C 2.127 178.952 176.870 -0.075 0.000 1.080 231 L CA 1.508 56.301 54.840 -0.079 0.000 0.768 231 L CB -0.418 41.602 42.059 -0.065 0.000 0.924 231 L HN 0.382 nan 8.230 nan 0.000 0.444 232 I N 0.440 120.979 120.570 -0.051 0.000 2.756 232 I HA -0.230 3.940 4.170 -0.000 0.000 0.262 232 I C 1.868 177.926 176.117 -0.099 0.000 1.225 232 I CA 0.952 62.220 61.300 -0.054 0.000 1.472 232 I CB -0.142 37.843 38.000 -0.025 0.000 1.094 232 I HN 0.256 nan 8.210 nan 0.000 0.454 233 D N 1.215 121.533 120.400 -0.136 0.000 2.106 233 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 233 D C -0.726 175.333 176.300 -0.401 0.000 0.977 233 D CA 1.339 55.220 54.000 -0.199 0.000 0.844 233 D CB -1.893 38.815 40.800 -0.154 0.000 1.002 233 D HN 0.267 nan 8.370 nan 0.000 0.461 234 P HA -0.008 nan 4.420 nan 0.000 0.245 234 P C 1.039 178.125 177.300 -0.357 0.000 1.212 234 P CA 0.743 63.344 63.100 -0.833 0.000 0.774 234 P CB 0.086 31.308 31.700 -0.796 0.000 0.999 235 E N 1.203 121.268 120.200 -0.225 0.000 2.076 235 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 235 E C 1.901 178.444 176.600 -0.095 0.000 0.979 235 E CA 0.839 57.168 56.400 -0.119 0.000 0.807 235 E CB -0.051 29.599 29.700 -0.082 0.000 0.761 235 E HN -0.109 nan 8.360 nan 0.000 0.454 236 K N 0.551 120.886 120.400 -0.108 0.000 2.209 236 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 236 K C 1.218 177.785 176.600 -0.055 0.000 1.048 236 K CA 1.269 57.517 56.287 -0.066 0.000 0.940 236 K CB -0.366 32.100 32.500 -0.055 0.000 0.729 236 K HN 0.142 nan 8.250 nan 0.000 0.451 237 G N -0.333 108.392 108.800 -0.125 0.000 3.581 237 G HA2 0.067 4.027 3.960 -0.000 0.000 0.255 237 G HA3 0.067 4.027 3.960 -0.000 0.000 0.255 237 G C 0.307 175.208 174.900 0.002 0.000 1.121 237 G CA 0.060 45.134 45.100 -0.043 0.000 1.739 237 G HN 0.271 nan 8.290 nan 0.000 0.646 238 S N -0.254 115.446 115.700 0.000 0.000 2.728 238 S HA 0.147 4.617 4.470 -0.000 0.000 0.257 238 S C 1.718 176.331 174.600 0.022 0.000 1.060 238 S CA 0.071 58.279 58.200 0.013 0.000 1.126 238 S CB 0.026 63.222 63.200 -0.006 0.000 1.099 238 S HN 0.452 nan 8.310 nan 0.000 0.617 239 I N 0.129 120.713 120.570 0.023 0.000 3.527 239 I HA 0.327 4.497 4.170 -0.000 0.000 0.210 239 I C 2.310 178.447 176.117 0.033 0.000 1.029 239 I CA 0.124 61.439 61.300 0.025 0.000 1.433 239 I CB -0.734 37.279 38.000 0.022 0.000 1.300 239 I HN -0.030 nan 8.210 nan 0.000 0.418 240 R N 1.440 121.962 120.500 0.038 0.000 2.115 240 R HA 0.052 4.392 4.340 -0.000 0.000 0.226 240 R C 0.353 176.685 176.300 0.054 0.000 1.100 240 R CA 0.485 56.609 56.100 0.041 0.000 0.980 240 R CB -0.406 29.918 30.300 0.040 0.000 0.875 240 R HN 0.610 nan 8.270 nan 0.000 0.445 241 N N 0.926 119.670 118.700 0.073 0.000 2.525 241 N HA 0.069 4.809 4.740 -0.000 0.000 0.271 241 N C -0.716 174.869 175.510 0.124 0.000 1.194 241 N CA -0.092 53.026 53.050 0.114 0.000 0.964 241 N CB 1.860 40.445 38.487 0.164 0.000 1.126 241 N HN -0.153 nan 8.380 nan 0.000 0.452 242 V N 2.952 122.951 119.914 0.141 0.000 2.472 242 V HA 0.234 4.354 4.120 -0.000 0.000 0.290 242 V C 1.027 177.267 176.094 0.244 0.000 1.037 242 V CA -0.701 61.678 62.300 0.132 0.000 0.908 242 V CB 1.432 33.295 31.823 0.067 0.000 0.985 242 V HN 0.674 nan 8.190 nan 0.000 0.454 243 M N 2.527 122.263 119.600 0.228 0.000 1.832 243 M HA 0.596 5.076 4.480 -0.000 0.000 0.138 243 M C 1.138 177.594 176.300 0.260 0.000 1.015 243 M CA 0.768 56.279 55.300 0.352 0.000 1.028 243 M CB -0.391 32.321 32.600 0.185 0.000 0.833 243 M HN 0.925 nan 8.290 nan 0.000 0.523 244 G N 0.132 109.064 108.800 0.219 0.000 2.182 244 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 244 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 244 G C -0.377 174.588 174.900 0.108 0.000 1.042 244 G CA -0.134 45.036 45.100 0.117 0.000 0.775 244 G HN 0.518 nan 8.290 nan 0.000 0.501 245 F N 0.021 119.977 119.950 0.011 0.000 2.188 245 F HA 0.612 5.139 4.527 -0.000 0.000 0.279 245 F C 1.093 176.903 175.800 0.016 0.000 1.210 245 F CA 0.473 58.481 58.000 0.013 0.000 1.200 245 F CB 0.612 39.622 39.000 0.017 0.000 1.552 245 F HN 0.125 nan 8.300 nan 0.000 0.507 246 E N -0.059 120.293 120.200 0.253 0.000 2.551 246 E HA 0.306 4.656 4.350 -0.000 0.000 0.321 246 E C -1.803 174.900 176.600 0.171 0.000 0.975 246 E CA -0.170 56.321 56.400 0.151 0.000 0.784 246 E CB 0.872 30.613 29.700 0.068 0.000 1.493 246 E HN 0.205 nan 8.360 nan 0.000 0.385 247 V N 4.187 124.191 119.914 0.149 0.000 2.439 247 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 247 V C 0.304 176.464 176.094 0.110 0.000 1.040 247 V CA -0.400 61.974 62.300 0.123 0.000 1.002 247 V CB 1.154 33.022 31.823 0.076 0.000 1.000 247 V HN 0.549 nan 8.190 nan 0.000 0.477 248 V N 6.455 126.445 119.914 0.128 0.000 2.432 248 V HA 0.476 4.596 4.120 -0.000 0.000 0.271 248 V C 0.011 176.181 176.094 0.127 0.000 1.046 248 V CA 0.183 62.560 62.300 0.128 0.000 0.945 248 V CB 1.228 33.142 31.823 0.151 0.000 0.992 248 V HN 1.033 nan 8.190 nan 0.000 0.471 249 E N 4.166 124.431 120.200 0.108 0.000 2.340 249 E HA 0.533 4.883 4.350 -0.000 0.000 0.273 249 E C -1.449 175.215 176.600 0.105 0.000 0.891 249 E CA -0.817 55.643 56.400 0.100 0.000 0.757 249 E CB 2.512 32.257 29.700 0.076 0.000 1.231 249 E HN 0.572 nan 8.360 nan 0.000 0.439 250 V N 4.611 124.596 119.914 0.118 0.000 2.614 250 V HA 0.104 4.224 4.120 -0.000 0.000 0.291 250 V C -1.643 174.531 176.094 0.135 0.000 1.049 250 V CA -1.180 61.212 62.300 0.153 0.000 1.038 250 V CB 0.865 32.805 31.823 0.193 0.000 0.980 250 V HN 0.743 nan 8.190 nan 0.000 0.481 251 P HA -0.218 nan 4.420 nan 0.000 0.219 251 P C 1.081 178.335 177.300 -0.077 0.000 1.151 251 P CA 1.770 64.852 63.100 -0.031 0.000 0.850 251 P CB 0.077 31.700 31.700 -0.127 0.000 0.784 252 H N -1.511 117.578 119.070 0.032 0.000 2.333 252 H HA 0.009 4.565 4.556 -0.000 0.000 0.302 252 H C 1.970 177.312 175.328 0.023 0.000 1.075 252 H CA 1.009 57.072 56.048 0.025 0.000 1.348 252 H CB -1.137 28.638 29.762 0.022 0.000 1.393 252 H HN 0.074 nan 8.280 nan 0.000 0.509 253 L N -0.093 121.227 121.223 0.162 0.000 2.217 253 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 253 L C 1.985 178.893 176.870 0.065 0.000 1.107 253 L CA 1.215 56.110 54.840 0.092 0.000 0.783 253 L CB -0.363 41.741 42.059 0.075 0.000 0.919 253 L HN 0.322 nan 8.230 nan 0.000 0.442 254 T N -0.270 114.321 114.554 0.061 0.000 2.904 254 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 254 T C 2.048 176.769 174.700 0.035 0.000 1.059 254 T CA 1.082 63.209 62.100 0.044 0.000 1.137 254 T CB -0.081 68.812 68.868 0.041 0.000 0.879 254 T HN 0.410 nan 8.240 nan 0.000 0.467 255 A N 1.364 124.201 122.820 0.027 0.000 1.970 255 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 255 A C 2.561 180.163 177.584 0.031 0.000 1.170 255 A CA 1.360 53.410 52.037 0.021 0.000 0.645 255 A CB -1.082 17.919 19.000 0.001 0.000 0.816 255 A HN 0.491 nan 8.150 nan 0.000 0.447 256 G N -0.531 108.295 108.800 0.043 0.000 2.403 256 G HA2 0.118 4.078 3.960 -0.000 0.000 0.216 256 G HA3 0.118 4.078 3.960 -0.000 0.000 0.216 256 G C 1.440 176.360 174.900 0.033 0.000 1.154 256 G CA 1.072 46.197 45.100 0.041 0.000 0.784 256 G HN 0.631 nan 8.290 nan 0.000 0.538 257 G N 0.874 109.694 108.800 0.032 0.000 2.448 257 G HA2 0.137 4.097 3.960 -0.000 0.000 0.218 257 G HA3 0.137 4.097 3.960 -0.000 0.000 0.218 257 G C 1.920 176.830 174.900 0.017 0.000 1.135 257 G CA 1.335 46.448 45.100 0.022 0.000 0.784 257 G HN 0.575 nan 8.290 nan 0.000 0.543 258 A N 0.867 123.700 122.820 0.023 0.000 1.929 258 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 258 A C 2.651 180.245 177.584 0.016 0.000 1.176 258 A CA 1.835 53.885 52.037 0.020 0.000 0.628 258 A CB -0.832 18.184 19.000 0.025 0.000 0.816 258 A HN 0.434 nan 8.150 nan 0.000 0.444 259 G N -1.189 107.623 108.800 0.020 0.000 2.408 259 G HA2 0.029 3.989 3.960 -0.000 0.000 0.217 259 G HA3 0.029 3.989 3.960 -0.000 0.000 0.217 259 G C 1.074 175.986 174.900 0.019 0.000 1.150 259 G CA 1.329 46.441 45.100 0.019 0.000 0.776 259 G HN 0.512 nan 8.290 nan 0.000 0.542 260 T N 0.357 114.925 114.554 0.023 0.000 2.788 260 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 260 T C 0.610 175.327 174.700 0.027 0.000 1.007 260 T CA -0.013 62.104 62.100 0.029 0.000 1.005 260 T CB 0.639 69.532 68.868 0.042 0.000 1.012 260 T HN 0.364 nan 8.240 nan 0.000 0.530 261 A N 3.708 126.551 122.820 0.038 0.000 2.484 261 A HA 0.483 4.803 4.320 -0.000 0.000 0.268 261 A C 0.688 178.290 177.584 0.031 0.000 1.114 261 A CA -0.047 52.011 52.037 0.035 0.000 0.780 261 A CB -0.064 18.963 19.000 0.045 0.000 1.061 261 A HN 0.758 nan 8.150 nan 0.000 0.505 262 R N 1.025 121.531 120.500 0.010 0.000 3.474 262 R HA 0.325 4.665 4.340 -0.000 0.000 0.224 262 R C 1.165 177.461 176.300 -0.007 0.000 1.554 262 R CA -0.594 55.500 56.100 -0.009 0.000 0.952 262 R CB -0.438 29.848 30.300 -0.022 0.000 1.691 262 R HN 0.774 nan 8.270 nan 0.000 0.512 263 E N 0.887 121.077 120.200 -0.017 0.000 2.028 263 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 263 E C 0.640 177.230 176.600 -0.017 0.000 0.988 263 E CA 1.378 57.769 56.400 -0.015 0.000 0.799 263 E CB -0.339 29.349 29.700 -0.020 0.000 0.755 263 E HN 0.529 nan 8.360 nan 0.000 0.447 264 G N -0.987 107.798 108.800 -0.025 0.000 2.642 264 G HA2 0.144 4.104 3.960 -0.000 0.000 0.291 264 G HA3 0.144 4.104 3.960 -0.000 0.000 0.291 264 G C 0.583 175.474 174.900 -0.015 0.000 1.345 264 G CA 0.298 45.383 45.100 -0.024 0.000 1.043 264 G HN 0.179 nan 8.290 nan 0.000 0.528 265 T N -1.285 113.261 114.554 -0.013 0.000 3.035 265 T HA 0.078 4.428 4.350 -0.000 0.000 0.268 265 T C 1.347 176.045 174.700 -0.004 0.000 1.109 265 T CA 1.812 63.909 62.100 -0.006 0.000 1.119 265 T CB -0.562 68.303 68.868 -0.004 0.000 0.900 265 T HN 0.798 nan 8.240 nan 0.000 0.503 266 T N -2.202 112.345 114.554 -0.011 0.000 2.804 266 T HA 0.681 5.031 4.350 -0.000 0.000 0.272 266 T C 0.535 175.229 174.700 -0.009 0.000 0.986 266 T CA -0.113 61.983 62.100 -0.007 0.000 0.999 266 T CB 1.142 70.005 68.868 -0.009 0.000 1.307 266 T HN 0.689 nan 8.240 nan 0.000 0.586 267 G N 0.198 109.001 108.800 0.005 0.000 2.755 267 G HA2 0.020 3.980 3.960 -0.000 0.000 0.686 267 G HA3 0.020 3.980 3.960 -0.000 0.000 0.686 267 G C -0.437 174.481 174.900 0.030 0.000 1.427 267 G CA -0.450 44.663 45.100 0.021 0.000 0.873 267 G HN 0.809 nan 8.290 nan 0.000 0.580 268 Q N 0.480 120.318 119.800 0.063 0.000 2.442 268 Q HA 0.287 4.627 4.340 -0.000 0.000 0.175 268 Q C 2.325 178.316 176.000 -0.016 0.000 1.096 268 Q CA 0.293 56.115 55.803 0.032 0.000 1.009 268 Q CB -0.074 28.701 28.738 0.061 0.000 2.678 268 Q HN 0.675 nan 8.270 nan 0.000 0.509 269 K N 0.009 120.361 120.400 -0.080 0.000 2.097 269 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 269 K C 0.384 176.863 176.600 -0.201 0.000 1.049 269 K CA 0.959 57.133 56.287 -0.188 0.000 0.933 269 K CB -0.031 32.302 32.500 -0.279 0.000 0.717 269 K HN 0.321 nan 8.250 nan 0.000 0.442 270 H N 0.338 119.439 119.070 0.052 0.000 2.552 270 H HA 0.095 4.651 4.556 -0.000 0.000 0.311 270 H C -0.449 174.962 175.328 0.138 0.000 1.071 270 H CA -0.877 55.243 56.048 0.120 0.000 1.307 270 H CB 0.961 30.842 29.762 0.199 0.000 1.416 270 H HN -0.159 nan 8.280 nan 0.000 0.464 271 V N 2.741 122.740 119.914 0.142 0.000 2.356 271 V HA 0.157 4.277 4.120 -0.000 0.000 0.244 271 V C -0.253 175.702 176.094 -0.232 0.000 1.120 271 V CA 0.234 62.511 62.300 -0.039 0.000 1.181 271 V CB -1.946 29.805 31.823 -0.120 0.000 1.244 271 V HN 0.343 nan 8.190 nan 0.000 0.487 272 F N 3.293 123.269 119.950 0.044 0.000 2.619 272 F HA 0.668 5.195 4.527 -0.000 0.000 0.308 272 F C -2.391 173.423 175.800 0.023 0.000 1.097 272 F CA -2.303 55.716 58.000 0.031 0.000 0.953 272 F CB 2.427 41.449 39.000 0.036 0.000 1.287 272 F HN 0.238 nan 8.300 nan 0.000 0.446 273 P HA 0.241 nan 4.420 nan 0.000 0.269 273 P C -0.884 176.485 177.300 0.117 0.000 1.217 273 P CA -0.217 62.961 63.100 0.130 0.000 0.783 273 P CB 0.476 32.242 31.700 0.109 0.000 0.898 274 A N 2.148 125.008 122.820 0.067 0.000 2.406 274 A HA 0.183 4.503 4.320 -0.000 0.000 0.243 274 A C 0.577 178.179 177.584 0.030 0.000 1.082 274 A CA -0.128 51.935 52.037 0.044 0.000 0.786 274 A CB -0.749 18.261 19.000 0.017 0.000 1.029 274 A HN 0.712 nan 8.150 nan 0.000 0.495 275 N N -0.705 118.008 118.700 0.020 0.000 2.708 275 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 275 N C 0.203 175.716 175.510 0.006 0.000 1.097 275 N CA 1.902 54.959 53.050 0.010 0.000 0.710 275 N CB -1.069 37.419 38.487 0.001 0.000 1.032 275 N HN 0.793 nan 8.380 nan 0.000 0.551 276 K N -0.718 119.683 120.400 0.002 0.000 3.430 276 K HA 0.505 4.825 4.320 -0.000 0.000 0.275 276 K C 1.075 177.628 176.600 -0.078 0.000 0.982 276 K CA -0.048 56.223 56.287 -0.027 0.000 1.580 276 K CB -0.019 32.478 32.500 -0.004 0.000 3.291 276 K HN 0.037 nan 8.250 nan 0.000 0.986 277 G N 2.493 111.186 108.800 -0.179 0.000 3.209 277 G HA2 0.142 4.102 3.960 -0.000 0.000 0.274 277 G HA3 0.142 4.102 3.960 -0.000 0.000 0.274 277 G C -0.845 173.927 174.900 -0.214 0.000 0.850 277 G CA -0.060 44.894 45.100 -0.243 0.000 1.907 277 G HN 0.259 nan 8.290 nan 0.000 0.591 278 E N 0.471 120.623 120.200 -0.079 0.000 2.384 278 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 278 E C 0.622 177.247 176.600 0.042 0.000 1.012 278 E CA 0.226 56.627 56.400 0.002 0.000 0.901 278 E CB 1.337 31.054 29.700 0.028 0.000 0.967 278 E HN 0.356 nan 8.360 nan 0.000 0.435 279 G N 2.564 111.448 108.800 0.141 0.000 2.739 279 G HA2 0.255 4.215 3.960 -0.000 0.000 0.292 279 G HA3 0.255 4.215 3.960 -0.000 0.000 0.292 279 G C -0.778 174.265 174.900 0.238 0.000 1.444 279 G CA -0.907 44.373 45.100 0.298 0.000 1.144 279 G HN 0.516 nan 8.290 nan 0.000 0.550 280 N N 0.120 118.872 118.700 0.087 0.000 2.443 280 N HA 0.378 5.118 4.740 -0.000 0.000 0.294 280 N C 0.552 175.899 175.510 -0.271 0.000 1.289 280 N CA -0.372 52.627 53.050 -0.084 0.000 0.966 280 N CB 0.612 39.078 38.487 -0.034 0.000 1.122 280 N HN 0.541 nan 8.380 nan 0.000 0.569 281 V N -2.027 117.735 119.914 -0.254 0.000 2.673 281 V HA 0.024 4.144 4.120 -0.000 0.000 0.303 281 V C 1.327 177.362 176.094 -0.098 0.000 1.046 281 V CA -0.202 61.948 62.300 -0.250 0.000 1.126 281 V CB -0.609 31.098 31.823 -0.192 0.000 0.934 281 V HN 1.040 nan 8.190 nan 0.000 0.487 282 K N 0.907 121.290 120.400 -0.029 0.000 3.290 282 K HA -0.227 4.093 4.320 -0.000 0.000 0.309 282 K C -0.219 176.444 176.600 0.105 0.000 1.207 282 K CA 1.584 57.907 56.287 0.060 0.000 0.939 282 K CB -1.888 30.623 32.500 0.017 0.000 1.230 282 K HN 0.947 nan 8.250 nan 0.000 0.428 283 V N -0.926 119.070 119.914 0.137 0.000 3.264 283 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 283 V C -1.085 175.108 176.094 0.165 0.000 1.429 283 V CA -0.510 61.877 62.300 0.145 0.000 1.053 283 V CB 2.052 33.957 31.823 0.135 0.000 1.128 283 V HN 0.441 nan 8.190 nan 0.000 0.452 284 A N 3.114 126.007 122.820 0.123 0.000 2.445 284 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 284 A C -0.120 177.520 177.584 0.094 0.000 1.075 284 A CA 0.137 52.233 52.037 0.099 0.000 0.777 284 A CB 0.266 19.292 19.000 0.043 0.000 1.013 284 A HN 0.766 nan 8.150 nan 0.000 0.493 285 K N 0.654 121.106 120.400 0.086 0.000 2.118 285 K HA 0.372 4.692 4.320 -0.000 0.000 0.254 285 K C -1.398 175.238 176.600 0.060 0.000 0.961 285 K CA -0.470 55.862 56.287 0.075 0.000 0.876 285 K CB 1.001 33.544 32.500 0.072 0.000 1.077 285 K HN 0.749 nan 8.250 nan 0.000 0.440 286 D N 1.442 121.882 120.400 0.067 0.000 2.344 286 D HA 0.243 4.883 4.640 -0.000 0.000 0.239 286 D C -1.287 175.053 176.300 0.068 0.000 1.064 286 D CA -0.528 53.509 54.000 0.062 0.000 0.829 286 D CB 0.755 41.596 40.800 0.069 0.000 1.129 286 D HN 0.283 nan 8.370 nan 0.000 0.506 287 N N 2.855 121.589 118.700 0.057 0.000 2.527 287 N HA 0.307 5.047 4.740 -0.000 0.000 0.236 287 N C -1.233 174.315 175.510 0.063 0.000 0.999 287 N CA -0.396 52.690 53.050 0.059 0.000 0.935 287 N CB 1.378 39.891 38.487 0.042 0.000 1.132 287 N HN 0.208 nan 8.380 nan 0.000 0.511 288 V N 0.514 120.478 119.914 0.083 0.000 2.577 288 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 288 V C 0.327 176.489 176.094 0.113 0.000 1.042 288 V CA -1.048 61.306 62.300 0.091 0.000 0.872 288 V CB 2.055 33.937 31.823 0.097 0.000 0.998 288 V HN 0.349 nan 8.190 nan 0.000 0.423 289 I N 4.296 124.933 120.570 0.111 0.000 2.754 289 I HA 0.439 4.609 4.170 -0.000 0.000 0.285 289 I C 1.352 177.554 176.117 0.142 0.000 1.166 289 I CA 2.113 63.503 61.300 0.150 0.000 1.417 289 I CB 1.045 39.133 38.000 0.147 0.000 1.382 289 I HN 1.297 nan 8.210 nan 0.000 0.588 290 G N 5.710 114.596 108.800 0.144 0.000 2.198 290 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 290 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 290 G C -0.313 174.664 174.900 0.129 0.000 1.025 290 G CA 0.438 45.603 45.100 0.107 0.000 0.769 290 G HN 0.489 nan 8.290 nan 0.000 0.507 291 L N -1.752 119.561 121.223 0.149 0.000 2.585 291 L HA 0.878 5.218 4.340 -0.000 0.000 0.260 291 L C 0.732 177.748 176.870 0.243 0.000 1.085 291 L CA -1.239 53.721 54.840 0.200 0.000 0.913 291 L CB 0.305 42.483 42.059 0.197 0.000 1.638 291 L HN 0.045 nan 8.230 nan 0.000 0.531 292 F N 1.080 121.084 119.950 0.091 0.000 2.429 292 F HA 0.295 4.822 4.527 -0.000 0.000 0.348 292 F C 0.271 176.130 175.800 0.099 0.000 1.109 292 F CA -0.118 57.936 58.000 0.090 0.000 1.232 292 F CB 0.556 39.620 39.000 0.108 0.000 1.157 292 F HN 0.159 nan 8.300 nan 0.000 0.564 293 M N 6.272 125.696 119.600 -0.294 0.000 2.999 293 M HA 0.240 4.720 4.480 -0.000 0.000 0.206 293 M C -1.218 174.989 176.300 -0.154 0.000 1.111 293 M CA -0.128 55.077 55.300 -0.159 0.000 0.946 293 M CB 0.280 32.793 32.600 -0.145 0.000 1.330 293 M HN 0.619 nan 8.290 nan 0.000 0.533 294 H N -0.750 118.238 119.070 -0.136 0.000 2.960 294 H HA 0.568 5.124 4.556 -0.000 0.000 0.323 294 H C -0.927 174.455 175.328 0.090 0.000 1.326 294 H CA -0.788 55.234 56.048 -0.043 0.000 1.124 294 H CB 1.416 31.151 29.762 -0.045 0.000 1.853 294 H HN 0.289 nan 8.280 nan 0.000 0.536 295 R N 0.655 120.687 120.500 -0.780 0.000 2.583 295 R HA 0.206 4.546 4.340 -0.000 0.000 0.274 295 R C -0.169 176.064 176.300 -0.112 0.000 0.998 295 R CA 0.349 56.181 56.100 -0.446 0.000 1.081 295 R CB 0.056 30.019 30.300 -0.561 0.000 0.940 295 R HN 0.507 nan 8.270 nan 0.000 0.413 296 S N 1.671 117.369 115.700 -0.004 0.000 2.562 296 S HA 0.308 4.778 4.470 -0.000 0.000 0.281 296 S C 0.218 174.896 174.600 0.130 0.000 1.333 296 S CA -0.307 57.956 58.200 0.104 0.000 1.052 296 S CB 0.985 64.251 63.200 0.110 0.000 0.884 296 S HN 0.699 nan 8.310 nan 0.000 0.506 297 A N 2.608 125.543 122.820 0.191 0.000 2.425 297 A HA 0.409 4.729 4.320 -0.000 0.000 0.242 297 A C 0.327 178.060 177.584 0.248 0.000 1.077 297 A CA -0.415 51.740 52.037 0.196 0.000 0.781 297 A CB 0.217 19.326 19.000 0.181 0.000 1.020 297 A HN 0.658 nan 8.150 nan 0.000 0.494 298 V N 1.417 121.458 119.914 0.211 0.000 2.775 298 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 298 V C 0.874 177.132 176.094 0.273 0.000 1.062 298 V CA 1.285 63.732 62.300 0.244 0.000 1.063 298 V CB 0.725 32.645 31.823 0.161 0.000 0.994 298 V HN 2.369 nan 8.190 nan 0.000 0.483 299 G N 4.005 113.034 108.800 0.381 0.000 2.767 299 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 299 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 299 G C -0.290 174.499 174.900 -0.185 0.000 1.213 299 G CA -0.329 44.874 45.100 0.172 0.000 0.803 299 G HN 1.106 nan 8.290 nan 0.000 0.603 300 T N 0.777 115.038 114.554 -0.488 0.000 3.051 300 T HA 0.403 4.753 4.350 -0.000 0.000 0.356 300 T C 2.237 176.667 174.700 -0.450 0.000 1.204 300 T CA 0.250 61.812 62.100 -0.898 0.000 0.990 300 T CB 0.118 68.590 68.868 -0.660 0.000 1.628 300 T HN 1.050 nan 8.240 nan 0.000 0.550 301 V N 2.331 122.026 119.914 -0.366 0.000 2.252 301 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 301 V C 2.697 178.667 176.094 -0.206 0.000 1.056 301 V CA 2.397 64.551 62.300 -0.243 0.000 1.022 301 V CB -1.176 30.524 31.823 -0.205 0.000 0.641 301 V HN 0.837 nan 8.190 nan 0.000 0.445 302 K N 0.261 120.550 120.400 -0.185 0.000 2.103 302 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 302 K C 2.130 178.645 176.600 -0.141 0.000 1.048 302 K CA 1.932 58.126 56.287 -0.155 0.000 0.930 302 K CB -0.499 31.931 32.500 -0.118 0.000 0.716 302 K HN 0.389 nan 8.250 nan 0.000 0.444 303 L N 1.271 122.422 121.223 -0.121 0.000 2.127 303 L HA 0.063 4.403 4.340 -0.000 0.000 0.203 303 L C 2.176 179.003 176.870 -0.071 0.000 1.080 303 L CA 1.148 55.943 54.840 -0.075 0.000 0.768 303 L CB -0.336 41.702 42.059 -0.034 0.000 0.924 303 L HN 0.091 nan 8.230 nan 0.000 0.444 304 R N -0.263 120.186 120.500 -0.085 0.000 2.124 304 R HA 0.005 4.345 4.340 -0.000 0.000 0.215 304 R C -0.237 176.004 176.300 -0.097 0.000 1.145 304 R CA 1.217 57.292 56.100 -0.042 0.000 0.898 304 R CB -0.443 29.837 30.300 -0.035 0.000 0.790 304 R HN 0.264 nan 8.270 nan 0.000 0.458 305 D N -0.014 120.274 120.400 -0.186 0.000 2.256 305 D HA 0.370 5.010 4.640 -0.000 0.000 0.246 305 D C -1.209 174.879 176.300 -0.354 0.000 1.042 305 D CA -0.396 53.384 54.000 -0.366 0.000 0.841 305 D CB 2.078 42.627 40.800 -0.417 0.000 1.223 305 D HN -0.020 nan 8.370 nan 0.000 0.470 306 L N 1.051 122.028 121.223 -0.411 0.000 2.386 306 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 306 L C -1.267 175.393 176.870 -0.351 0.000 0.993 306 L CA -0.625 53.997 54.840 -0.363 0.000 0.819 306 L CB 1.826 43.661 42.059 -0.374 0.000 1.294 306 L HN 0.488 nan 8.230 nan 0.000 0.414 307 A N 5.936 128.571 122.820 -0.308 0.000 2.328 307 A HA 0.594 4.914 4.320 -0.000 0.000 0.318 307 A C -1.007 176.495 177.584 -0.137 0.000 1.347 307 A CA -0.604 51.307 52.037 -0.210 0.000 0.842 307 A CB 0.474 19.336 19.000 -0.230 0.000 1.148 307 A HN 0.573 nan 8.150 nan 0.000 0.499 308 L N 1.438 122.600 121.223 -0.103 0.000 2.290 308 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 308 L C -0.126 176.713 176.870 -0.052 0.000 1.078 308 L CA -0.248 54.554 54.840 -0.064 0.000 0.815 308 L CB -0.074 41.948 42.059 -0.061 0.000 1.162 308 L HN 0.796 nan 8.230 nan 0.000 0.435 309 E N 3.143 123.312 120.200 -0.051 0.000 2.191 309 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 309 E C 0.111 176.509 176.600 -0.335 0.000 0.881 309 E CA -0.844 55.494 56.400 -0.104 0.000 0.757 309 E CB 2.467 32.182 29.700 0.025 0.000 1.147 309 E HN 0.707 nan 8.360 nan 0.000 0.414 310 R N 2.930 123.108 120.500 -0.537 0.000 2.075 310 R HA 0.268 4.608 4.340 -0.000 0.000 0.220 310 R C 0.163 176.243 176.300 -0.366 0.000 1.118 310 R CA 1.324 56.852 56.100 -0.954 0.000 0.986 310 R CB 0.234 30.066 30.300 -0.781 0.000 0.884 310 R HN 0.640 nan 8.270 nan 0.000 0.439 311 A N -0.319 122.374 122.820 -0.212 0.000 3.251 311 A HA 0.545 4.865 4.320 -0.000 0.000 0.303 311 A C -1.344 176.182 177.584 -0.097 0.000 1.144 311 A CA -0.861 51.114 52.037 -0.104 0.000 0.606 311 A CB 0.672 19.630 19.000 -0.069 0.000 1.494 311 A HN 0.361 nan 8.150 nan 0.000 0.653 312 R N -0.335 120.117 120.500 -0.079 0.000 3.121 312 R HA 0.705 5.045 4.340 -0.000 0.000 0.242 312 R C -0.032 176.229 176.300 -0.064 0.000 1.402 312 R CA -0.779 55.268 56.100 -0.088 0.000 1.042 312 R CB 0.186 30.420 30.300 -0.110 0.000 1.410 312 R HN 0.666 nan 8.270 nan 0.000 0.494 313 R N 0.685 121.148 120.500 -0.061 0.000 2.513 313 R HA 0.158 4.498 4.340 -0.000 0.000 0.333 313 R C -1.080 175.207 176.300 -0.022 0.000 0.925 313 R CA 0.687 56.763 56.100 -0.040 0.000 1.072 313 R CB -0.308 29.968 30.300 -0.039 0.000 0.914 313 R HN 0.651 nan 8.270 nan 0.000 0.408 314 A N 4.908 127.724 122.820 -0.008 0.000 2.288 314 A HA 0.251 4.571 4.320 -0.000 0.000 0.320 314 A C -0.435 177.178 177.584 0.047 0.000 1.217 314 A CA -0.939 51.108 52.037 0.016 0.000 0.840 314 A CB 0.588 19.599 19.000 0.017 0.000 1.179 314 A HN 0.932 nan 8.150 nan 0.000 0.504 315 N N 0.450 119.184 118.700 0.056 0.000 2.514 315 N HA 0.504 5.244 4.740 -0.000 0.000 0.277 315 N C -1.061 174.545 175.510 0.160 0.000 1.126 315 N CA -0.170 52.925 53.050 0.076 0.000 0.978 315 N CB 0.911 39.416 38.487 0.031 0.000 1.106 315 N HN 0.427 nan 8.380 nan 0.000 0.461 316 F N 0.943 120.886 119.950 -0.012 0.000 2.579 316 F HA 0.302 4.829 4.527 -0.000 0.000 0.325 316 F C -0.895 174.900 175.800 -0.007 0.000 1.162 316 F CA -0.696 57.300 58.000 -0.008 0.000 0.946 316 F CB 1.801 40.798 39.000 -0.005 0.000 1.211 316 F HN 0.624 nan 8.300 nan 0.000 0.447 317 Q N 4.815 124.278 119.800 -0.562 0.000 2.290 317 Q HA 0.777 5.117 4.340 -0.000 0.000 0.259 317 Q C -1.448 174.136 176.000 -0.692 0.000 0.941 317 Q CA -0.784 54.747 55.803 -0.453 0.000 0.912 317 Q CB 1.671 30.256 28.738 -0.254 0.000 1.244 317 Q HN 0.805 nan 8.270 nan 0.000 0.441 318 A N 4.210 126.795 122.820 -0.392 0.000 2.360 318 A HA 0.276 4.596 4.320 -0.000 0.000 0.309 318 A C -0.474 177.060 177.584 -0.084 0.000 1.311 318 A CA -0.643 51.250 52.037 -0.239 0.000 0.805 318 A CB 0.713 19.700 19.000 -0.021 0.000 1.144 318 A HN 0.898 nan 8.150 nan 0.000 0.486 319 D N 0.683 121.039 120.400 -0.073 0.000 2.269 319 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 319 D C 0.739 177.075 176.300 0.060 0.000 0.963 319 D CA 1.267 55.265 54.000 -0.004 0.000 0.864 319 D CB 0.316 41.111 40.800 -0.008 0.000 0.936 319 D HN 0.600 nan 8.370 nan 0.000 0.505 320 Q N 1.038 120.867 119.800 0.048 0.000 2.681 320 Q HA 0.369 4.709 4.340 -0.000 0.000 0.222 320 Q C -1.052 174.996 176.000 0.079 0.000 1.258 320 Q CA -0.014 55.830 55.803 0.070 0.000 1.014 320 Q CB -0.555 28.200 28.738 0.028 0.000 1.384 320 Q HN 0.114 nan 8.270 nan 0.000 0.570 321 I N 1.892 122.536 120.570 0.123 0.000 2.828 321 I HA 0.254 4.424 4.170 -0.000 0.000 0.302 321 I C 0.853 177.086 176.117 0.193 0.000 1.101 321 I CA -1.005 60.366 61.300 0.119 0.000 1.031 321 I CB 1.497 39.560 38.000 0.105 0.000 1.231 321 I HN 0.311 nan 8.210 nan 0.000 0.427 322 I N 3.593 124.255 120.570 0.153 0.000 2.300 322 I HA -0.308 3.862 4.170 -0.000 0.000 0.252 322 I C 2.018 178.303 176.117 0.280 0.000 1.119 322 I CA 2.368 63.795 61.300 0.211 0.000 1.384 322 I CB 0.071 38.140 38.000 0.115 0.000 1.062 322 I HN 0.748 nan 8.210 nan 0.000 0.426 323 A N -1.644 121.273 122.820 0.162 0.000 2.252 323 A HA 0.116 4.436 4.320 -0.000 0.000 0.213 323 A C 2.003 179.617 177.584 0.051 0.000 1.188 323 A CA 0.191 52.272 52.037 0.073 0.000 0.863 323 A CB -0.143 18.881 19.000 0.040 0.000 0.893 323 A HN 0.241 nan 8.150 nan 0.000 0.495 324 K N -0.730 119.745 120.400 0.125 0.000 2.262 324 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 324 K C 1.571 178.232 176.600 0.103 0.000 1.049 324 K CA 1.285 57.643 56.287 0.119 0.000 0.979 324 K CB -0.459 32.112 32.500 0.119 0.000 0.773 324 K HN 0.743 nan 8.250 nan 0.000 0.474 325 Y N -1.126 119.190 120.300 0.028 0.000 2.220 325 Y HA 0.092 4.642 4.550 -0.000 0.000 0.291 325 Y C 1.900 177.810 175.900 0.017 0.000 1.129 325 Y CA 0.948 59.058 58.100 0.018 0.000 1.161 325 Y CB -0.765 37.703 38.460 0.013 0.000 0.997 325 Y HN -0.077 nan 8.280 nan 0.000 0.522 326 A N 1.009 123.281 122.820 -0.912 0.000 1.930 326 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 326 A C 2.199 179.613 177.584 -0.282 0.000 1.176 326 A CA 1.610 53.226 52.037 -0.701 0.000 0.632 326 A CB -0.716 17.794 19.000 -0.817 0.000 0.819 326 A HN 0.581 nan 8.150 nan 0.000 0.445 327 M N -1.418 118.064 119.600 -0.197 0.000 2.419 327 M HA 0.130 4.610 4.480 -0.000 0.000 0.264 327 M C 1.452 177.749 176.300 -0.005 0.000 1.082 327 M CA 0.938 56.188 55.300 -0.083 0.000 1.119 327 M CB 0.058 32.614 32.600 -0.073 0.000 1.398 327 M HN 0.607 nan 8.290 nan 0.000 0.453 328 G N -0.028 108.773 108.800 0.001 0.000 2.160 328 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 328 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 328 G C 0.212 175.151 174.900 0.066 0.000 1.008 328 G CA 0.106 45.224 45.100 0.030 0.000 0.724 328 G HN 0.685 nan 8.290 nan 0.000 0.514 329 H N 0.993 120.047 119.070 -0.027 0.000 2.989 329 H HA 0.368 4.924 4.556 -0.000 0.000 0.284 329 H C 1.648 176.970 175.328 -0.011 0.000 1.440 329 H CA 0.293 56.330 56.048 -0.019 0.000 1.209 329 H CB -0.540 29.210 29.762 -0.020 0.000 1.453 329 H HN 0.478 nan 8.280 nan 0.000 0.550 330 G N -0.081 108.697 108.800 -0.036 0.000 2.474 330 G HA2 0.082 4.042 3.960 -0.000 0.000 0.233 330 G HA3 0.082 4.042 3.960 -0.000 0.000 0.233 330 G C 0.426 175.275 174.900 -0.085 0.000 1.278 330 G CA -0.028 45.043 45.100 -0.049 0.000 0.861 330 G HN 0.487 nan 8.290 nan 0.000 0.567 331 G N 0.994 109.763 108.800 -0.051 0.000 2.655 331 G HA2 0.460 4.420 3.960 -0.000 0.000 0.334 331 G HA3 0.460 4.420 3.960 -0.000 0.000 0.334 331 G C -0.392 174.481 174.900 -0.046 0.000 1.099 331 G CA -0.585 44.493 45.100 -0.038 0.000 1.075 331 G HN 0.667 nan 8.290 nan 0.000 0.463 332 L N 2.686 123.874 121.223 -0.059 0.000 2.315 332 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 332 L C 0.472 177.341 176.870 -0.001 0.000 1.089 332 L CA -0.403 54.407 54.840 -0.049 0.000 0.833 332 L CB 0.510 42.535 42.059 -0.058 0.000 1.170 332 L HN 0.471 nan 8.230 nan 0.000 0.442 333 R N 6.539 127.066 120.500 0.044 0.000 2.371 333 R HA 0.535 4.875 4.340 -0.000 0.000 0.312 333 R C -2.614 173.730 176.300 0.074 0.000 0.980 333 R CA -1.902 54.240 56.100 0.070 0.000 0.867 333 R CB 1.341 31.707 30.300 0.109 0.000 1.163 333 R HN 0.408 nan 8.270 nan 0.000 0.492 334 P HA -0.025 nan 4.420 nan 0.000 0.265 334 P C -1.300 176.013 177.300 0.022 0.000 1.193 334 P CA 0.406 63.520 63.100 0.025 0.000 0.765 334 P CB 0.618 32.322 31.700 0.007 0.000 0.823 335 E N 1.672 121.880 120.200 0.014 0.000 2.343 335 E HA 0.482 4.832 4.350 -0.000 0.000 0.260 335 E C -0.731 175.856 176.600 -0.020 0.000 0.908 335 E CA -0.866 55.532 56.400 -0.003 0.000 0.814 335 E CB 1.644 31.341 29.700 -0.004 0.000 1.302 335 E HN 0.369 nan 8.360 nan 0.000 0.408 336 A N 2.477 125.278 122.820 -0.031 0.000 2.445 336 A HA 0.689 5.009 4.320 -0.000 0.000 0.242 336 A C -0.083 177.471 177.584 -0.051 0.000 1.075 336 A CA 0.193 52.203 52.037 -0.044 0.000 0.777 336 A CB 0.621 19.591 19.000 -0.049 0.000 1.013 336 A HN 0.653 nan 8.150 nan 0.000 0.493 337 A N 0.354 123.136 122.820 -0.063 0.000 2.566 337 A HA 0.912 5.232 4.320 -0.000 0.000 0.292 337 A C 0.261 177.792 177.584 -0.088 0.000 1.112 337 A CA 0.012 52.003 52.037 -0.076 0.000 0.707 337 A CB 0.819 19.771 19.000 -0.081 0.000 1.302 337 A HN 2.873 nan 8.150 nan 0.000 0.409 338 G N -1.252 107.485 108.800 -0.104 0.000 2.981 338 G HA2 0.524 4.484 3.960 -0.000 0.000 0.686 338 G HA3 0.524 4.484 3.960 -0.000 0.000 0.686 338 G C -0.128 174.742 174.900 -0.050 0.000 1.068 338 G CA -0.036 45.007 45.100 -0.095 0.000 0.806 338 G HN 2.393 nan 8.290 nan 0.000 0.568 339 A N 1.153 123.953 122.820 -0.035 0.000 2.346 339 A HA 1.029 5.349 4.320 -0.000 0.000 0.313 339 A C 0.050 177.647 177.584 0.021 0.000 1.140 339 A CA -0.040 52.001 52.037 0.007 0.000 0.826 339 A CB 2.290 21.290 19.000 0.000 0.000 1.332 339 A HN 2.394 nan 8.150 nan 0.000 0.457 340 V N 0.444 120.400 119.914 0.072 0.000 2.680 340 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 340 V C -1.222 174.796 176.094 -0.126 0.000 1.052 340 V CA -0.393 61.890 62.300 -0.028 0.000 0.908 340 V CB 1.835 33.673 31.823 0.024 0.000 1.001 340 V HN 0.877 nan 8.190 nan 0.000 0.431 341 V N 6.001 125.688 119.914 -0.378 0.000 2.789 341 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 341 V C -1.108 174.630 176.094 -0.593 0.000 1.073 341 V CA -0.547 61.483 62.300 -0.451 0.000 0.921 341 V CB 1.921 33.549 31.823 -0.325 0.000 1.009 341 V HN 0.749 nan 8.190 nan 0.000 0.426 342 F N 2.492 122.219 119.950 -0.371 0.000 2.307 342 F HA 0.581 5.108 4.527 -0.000 0.000 0.369 342 F C 0.515 176.196 175.800 -0.199 0.000 1.076 342 F CA -0.686 57.167 58.000 -0.244 0.000 1.149 342 F CB 1.012 39.876 39.000 -0.226 0.000 1.410 342 F HN 0.320 nan 8.300 nan 0.000 0.481 343 K N 1.473 121.824 120.400 -0.082 0.000 2.149 343 K HA 0.630 4.950 4.320 -0.000 0.000 0.245 343 K C -0.481 176.107 176.600 -0.020 0.000 1.024 343 K CA -0.360 55.884 56.287 -0.071 0.000 0.899 343 K CB 0.930 33.345 32.500 -0.143 0.000 1.038 343 K HN 0.357 nan 8.250 nan 0.000 0.496 344 V N -2.266 117.642 119.914 -0.010 0.000 2.962 344 V HA 0.573 4.693 4.120 -0.000 0.000 0.313 344 V C -0.516 175.574 176.094 -0.007 0.000 1.099 344 V CA -0.979 61.310 62.300 -0.019 0.000 0.971 344 V CB 1.423 33.209 31.823 -0.061 0.000 1.028 344 V HN 0.921 nan 8.190 nan 0.000 0.430 345 E N 0.000 120.194 120.200 -0.010 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.401 56.400 0.002 0.000 0.976 345 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440