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 3kl9_1_K DATA FIRST_RESID 0 DATA SEQUENCE SMTTLFSKIK EVTELAAVSG HEAPVRAYLR EKLTPHVDEV VTDGLGGIFG DATA SEQUENCE IKHSEAVDAP RVLVASHMDE VGFMVSEIKP DGTFRVVEIG GWNPMVVSSQ DATA SEQUENCE RFKLLTRDGH EIPVISGXXX XXXXXXXXXX XXPAIADIVF DGGFADKAEA DATA SEQUENCE ESFGIRPGDT IVPDSSAILT ANEKNIISKA WDNRYGVLMV SELAEALSGQ DATA SEQUENCE KLGNELYLGS NVQEEVGLRG AHTSTTKFDP EVFLAVDCSP AGDVYGGQGK DATA SEQUENCE IGDGTLIRFY DPGHLLLPGM KDFLLTTAEE AGIKYQYYCG KGGTDAGAAH DATA SEQUENCE LKNGGVPSTT IGVCARYIHS HQTLYAMDDF LEAQAFLQAL VKKLDRSTVD DATA SEQUENCE LIKHY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.615 174.600 0.025 0.000 1.055 0 S CA 0.000 58.215 58.200 0.026 0.000 1.107 0 S CB 0.000 63.214 63.200 0.023 0.000 0.593 1 M N 2.694 122.306 119.600 0.020 0.000 2.229 1 M HA -0.025 4.455 4.480 0.000 0.000 0.264 1 M C 2.240 178.561 176.300 0.035 0.000 1.063 1 M CA 1.820 57.130 55.300 0.017 0.000 1.114 1 M CB -1.811 30.788 32.600 -0.003 0.000 1.387 1 M HN 0.804 nan 8.290 nan 0.000 0.420 2 T N 0.060 114.634 114.554 0.034 0.000 2.821 2 T HA -0.097 4.253 4.350 0.000 0.000 0.267 2 T C 1.837 176.590 174.700 0.090 0.000 1.046 2 T CA 1.880 64.017 62.100 0.062 0.000 1.139 2 T CB -0.021 68.867 68.868 0.035 0.000 0.871 2 T HN 0.344 nan 8.240 nan 0.000 0.454 3 T N 1.685 116.270 114.554 0.051 0.000 2.857 3 T HA 0.126 4.477 4.350 0.000 0.000 0.266 3 T C 1.843 176.551 174.700 0.015 0.000 1.048 3 T CA 0.821 62.941 62.100 0.033 0.000 1.139 3 T CB -0.338 68.543 68.868 0.023 0.000 0.874 3 T HN 0.260 nan 8.240 nan 0.000 0.455 4 L N 0.097 121.325 121.223 0.008 0.000 2.042 4 L HA -0.060 4.280 4.340 0.000 0.000 0.210 4 L C 2.153 179.004 176.870 -0.033 0.000 1.076 4 L CA 1.566 56.375 54.840 -0.053 0.000 0.749 4 L CB -0.338 41.683 42.059 -0.064 0.000 0.893 4 L HN 0.310 nan 8.230 nan 0.000 0.432 5 F N -0.445 119.446 119.950 -0.098 0.000 2.102 5 F HA -0.279 4.248 4.527 0.000 0.000 0.298 5 F C 2.546 178.310 175.800 -0.060 0.000 1.105 5 F CA 1.861 59.803 58.000 -0.095 0.000 1.239 5 F CB -0.146 38.800 39.000 -0.090 0.000 0.991 5 F HN -0.007 nan 8.300 nan 0.000 0.474 6 S N 0.354 115.958 115.700 -0.160 0.000 2.370 6 S HA -0.223 4.247 4.470 0.000 0.000 0.226 6 S C 1.872 176.351 174.600 -0.202 0.000 1.033 6 S CA 1.635 59.702 58.200 -0.221 0.000 1.011 6 S CB -0.289 62.880 63.200 -0.051 0.000 0.852 6 S HN 0.392 nan 8.310 nan 0.000 0.457 7 K N 0.614 120.941 120.400 -0.122 0.000 2.057 7 K HA 0.053 4.373 4.320 0.000 0.000 0.206 7 K C 2.002 178.547 176.600 -0.092 0.000 1.050 7 K CA 1.122 57.370 56.287 -0.064 0.000 0.935 7 K CB -0.271 32.209 32.500 -0.033 0.000 0.715 7 K HN 0.327 nan 8.250 nan 0.000 0.439 8 I N 1.280 121.770 120.570 -0.133 0.000 2.226 8 I HA -0.305 3.865 4.170 0.000 0.000 0.245 8 I C 2.526 178.556 176.117 -0.145 0.000 1.100 8 I CA 1.232 62.498 61.300 -0.056 0.000 1.374 8 I CB -0.231 37.724 38.000 -0.077 0.000 1.057 8 I HN 0.175 nan 8.210 nan 0.000 0.413 9 K N 0.983 121.151 120.400 -0.388 0.000 2.103 9 K HA -0.258 4.062 4.320 0.000 0.000 0.207 9 K C 2.096 178.574 176.600 -0.203 0.000 1.048 9 K CA 1.648 57.700 56.287 -0.391 0.000 0.930 9 K CB -0.043 32.068 32.500 -0.649 0.000 0.716 9 K HN 0.281 nan 8.250 nan 0.000 0.444 10 E N -0.005 120.091 120.200 -0.175 0.000 2.028 10 E HA -0.164 4.186 4.350 0.000 0.000 0.191 10 E C 1.950 178.428 176.600 -0.204 0.000 0.988 10 E CA 1.686 58.006 56.400 -0.133 0.000 0.799 10 E CB 0.095 29.759 29.700 -0.060 0.000 0.755 10 E HN 0.303 nan 8.360 nan 0.000 0.447 11 V N -0.411 119.347 119.914 -0.259 0.000 2.358 11 V HA -0.175 3.945 4.120 0.000 0.000 0.246 11 V C 2.530 178.527 176.094 -0.161 0.000 1.047 11 V CA 2.056 64.144 62.300 -0.352 0.000 1.035 11 V CB -1.554 30.071 31.823 -0.331 0.000 0.658 11 V HN 0.354 nan 8.190 nan 0.000 0.452 12 T N -1.698 112.831 114.554 -0.043 0.000 2.995 12 T HA -0.059 4.291 4.350 0.000 0.000 0.269 12 T C 1.575 176.274 174.700 -0.002 0.000 1.091 12 T CA 1.507 63.625 62.100 0.031 0.000 1.128 12 T CB -0.460 68.488 68.868 0.133 0.000 0.891 12 T HN 0.634 nan 8.240 nan 0.000 0.492 13 E N 0.346 120.523 120.200 -0.038 0.000 2.479 13 E HA 0.280 4.630 4.350 0.000 0.000 0.193 13 E C 0.051 176.636 176.600 -0.025 0.000 1.049 13 E CA -0.293 56.094 56.400 -0.023 0.000 0.870 13 E CB 0.053 29.737 29.700 -0.028 0.000 0.944 13 E HN 0.553 nan 8.360 nan 0.000 0.492 14 L N 1.036 122.227 121.223 -0.054 0.000 2.439 14 L HA 0.218 4.559 4.340 0.000 0.000 0.269 14 L C 0.204 177.067 176.870 -0.012 0.000 1.179 14 L CA -0.564 54.250 54.840 -0.043 0.000 0.828 14 L CB 0.727 42.731 42.059 -0.093 0.000 1.106 14 L HN -0.021 nan 8.230 nan 0.000 0.467 15 A N 2.925 125.753 122.820 0.013 0.000 2.273 15 A HA 0.739 5.059 4.320 0.000 0.000 0.320 15 A C -0.218 177.390 177.584 0.040 0.000 1.358 15 A CA -0.313 51.745 52.037 0.034 0.000 0.910 15 A CB 0.626 19.657 19.000 0.051 0.000 1.159 15 A HN 0.732 nan 8.150 nan 0.000 0.526 16 A N 3.301 126.144 122.820 0.038 0.000 2.679 16 A HA 0.570 4.890 4.320 0.000 0.000 0.288 16 A C -0.524 177.095 177.584 0.058 0.000 1.160 16 A CA -0.277 51.793 52.037 0.056 0.000 0.763 16 A CB 0.421 19.450 19.000 0.047 0.000 1.270 16 A HN 0.791 nan 8.150 nan 0.000 0.417 17 V N 1.640 121.591 119.914 0.060 0.000 2.881 17 V HA 0.232 4.352 4.120 0.000 0.000 0.303 17 V C 1.119 177.279 176.094 0.110 0.000 1.070 17 V CA -0.153 62.176 62.300 0.048 0.000 1.074 17 V CB 1.684 33.501 31.823 -0.010 0.000 1.012 17 V HN 0.906 nan 8.190 nan 0.000 0.482 18 S N 2.686 118.438 115.700 0.086 0.000 2.573 18 S HA 0.284 4.754 4.470 0.000 0.000 0.297 18 S C 1.283 175.997 174.600 0.191 0.000 1.280 18 S CA 0.599 58.859 58.200 0.100 0.000 1.061 18 S CB 0.172 63.402 63.200 0.051 0.000 0.812 18 S HN 1.635 nan 8.310 nan 0.000 0.500 19 G N 1.978 110.836 108.800 0.098 0.000 2.179 19 G HA2 -0.226 3.735 3.960 0.000 0.000 0.260 19 G HA3 -0.226 3.735 3.960 0.000 0.000 0.260 19 G C 0.048 174.790 174.900 -0.265 0.000 0.977 19 G CA 0.172 45.251 45.100 -0.035 0.000 0.641 19 G HN 0.860 nan 8.290 nan 0.000 0.533 20 H N 0.262 119.342 119.070 0.016 0.000 2.825 20 H HA 0.176 4.732 4.556 0.000 0.000 0.226 20 H C 0.519 175.860 175.328 0.021 0.000 1.414 20 H CA 0.278 56.337 56.048 0.018 0.000 1.198 20 H CB 0.455 30.227 29.762 0.017 0.000 2.013 20 H HN 0.586 nan 8.280 nan 0.000 0.530 21 E N 0.282 120.531 120.200 0.082 0.000 2.437 21 E HA 0.182 4.532 4.350 0.000 0.000 0.195 21 E C 1.422 178.049 176.600 0.045 0.000 1.029 21 E CA -0.009 56.428 56.400 0.062 0.000 0.948 21 E CB 0.300 30.030 29.700 0.049 0.000 1.082 21 E HN 0.340 nan 8.360 nan 0.000 0.456 22 A N 2.752 125.600 122.820 0.047 0.000 1.896 22 A HA -0.181 4.139 4.320 0.000 0.000 0.220 22 A C -0.149 177.464 177.584 0.048 0.000 1.206 22 A CA 1.757 53.818 52.037 0.041 0.000 0.647 22 A CB -1.539 17.486 19.000 0.042 0.000 0.828 22 A HN 0.279 nan 8.150 nan 0.000 0.455 23 P HA -0.056 nan 4.420 nan 0.000 0.217 23 P C 1.482 178.820 177.300 0.064 0.000 1.150 23 P CA 1.199 64.332 63.100 0.054 0.000 0.832 23 P CB -0.088 31.639 31.700 0.046 0.000 0.787 24 V N -0.213 119.728 119.914 0.046 0.000 2.591 24 V HA -0.122 3.998 4.120 0.000 0.000 0.249 24 V C 2.632 178.781 176.094 0.092 0.000 1.053 24 V CA 1.374 63.702 62.300 0.048 0.000 1.068 24 V CB -0.994 30.826 31.823 -0.005 0.000 0.689 24 V HN 0.046 nan 8.190 nan 0.000 0.462 25 R N 0.743 121.275 120.500 0.052 0.000 2.081 25 R HA -0.158 4.182 4.340 0.000 0.000 0.235 25 R C 2.288 178.614 176.300 0.042 0.000 1.131 25 R CA 1.712 57.830 56.100 0.031 0.000 0.960 25 R CB -0.426 29.882 30.300 0.013 0.000 0.856 25 R HN 0.462 nan 8.270 nan 0.000 0.436 26 A N 0.126 122.981 122.820 0.058 0.000 1.902 26 A HA -0.225 4.095 4.320 0.000 0.000 0.217 26 A C 2.021 179.643 177.584 0.062 0.000 1.181 26 A CA 1.404 53.470 52.037 0.049 0.000 0.623 26 A CB -0.943 18.088 19.000 0.052 0.000 0.818 26 A HN 0.648 nan 8.150 nan 0.000 0.443 27 Y N 0.188 120.479 120.300 -0.016 0.000 2.097 27 Y HA -0.205 4.346 4.550 0.000 0.000 0.282 27 Y C 1.999 177.885 175.900 -0.024 0.000 1.152 27 Y CA 2.100 60.190 58.100 -0.017 0.000 1.136 27 Y CB -0.351 38.098 38.460 -0.018 0.000 0.975 27 Y HN 0.207 nan 8.280 nan 0.000 0.498 28 L N 0.203 121.459 121.223 0.056 0.000 2.093 28 L HA -0.188 4.152 4.340 0.000 0.000 0.208 28 L C 2.805 179.602 176.870 -0.121 0.000 1.085 28 L CA 1.605 56.407 54.840 -0.063 0.000 0.755 28 L CB -0.446 41.626 42.059 0.021 0.000 0.904 28 L HN 0.269 nan 8.230 nan 0.000 0.435 29 R N 0.058 120.512 120.500 -0.078 0.000 2.081 29 R HA -0.224 4.116 4.340 0.000 0.000 0.235 29 R C 2.160 178.405 176.300 -0.091 0.000 1.131 29 R CA 1.672 57.730 56.100 -0.069 0.000 0.960 29 R CB -0.244 30.033 30.300 -0.038 0.000 0.856 29 R HN 0.290 nan 8.270 nan 0.000 0.436 30 E N 0.322 120.448 120.200 -0.123 0.000 2.204 30 E HA -0.145 4.205 4.350 0.000 0.000 0.194 30 E C 1.139 177.649 176.600 -0.150 0.000 0.989 30 E CA 0.973 57.296 56.400 -0.129 0.000 0.824 30 E CB 0.267 29.889 29.700 -0.130 0.000 0.756 30 E HN 0.406 nan 8.360 nan 0.000 0.477 31 K N -0.399 119.871 120.400 -0.215 0.000 2.334 31 K HA 0.015 4.335 4.320 0.000 0.000 0.195 31 K C 1.897 178.495 176.600 -0.003 0.000 1.045 31 K CA -0.074 56.121 56.287 -0.154 0.000 1.004 31 K CB 0.322 32.625 32.500 -0.327 0.000 0.837 31 K HN 0.039 nan 8.250 nan 0.000 0.510 32 L N 1.283 122.478 121.223 -0.048 0.000 2.127 32 L HA -0.019 4.321 4.340 0.000 0.000 0.203 32 L C 2.152 179.020 176.870 -0.003 0.000 1.080 32 L CA 1.794 56.627 54.840 -0.012 0.000 0.768 32 L CB -0.910 41.114 42.059 -0.058 0.000 0.924 32 L HN 0.066 nan 8.230 nan 0.000 0.444 33 T N 0.449 114.975 114.554 -0.047 0.000 2.699 33 T HA -0.116 4.235 4.350 0.000 0.000 0.268 33 T C -0.492 174.140 174.700 -0.113 0.000 1.036 33 T CA 1.728 63.785 62.100 -0.071 0.000 1.147 33 T CB -0.942 67.884 68.868 -0.069 0.000 0.862 33 T HN 0.268 nan 8.240 nan 0.000 0.446 34 P HA 0.016 nan 4.420 nan 0.000 0.229 34 P C 0.630 177.656 177.300 -0.457 0.000 1.160 34 P CA 0.903 63.781 63.100 -0.370 0.000 0.777 34 P CB 0.079 31.445 31.700 -0.557 0.000 0.814 35 H N -1.742 117.289 119.070 -0.065 0.000 2.486 35 H HA 0.435 4.991 4.556 0.000 0.000 0.284 35 H C -0.165 175.117 175.328 -0.077 0.000 1.103 35 H CA -0.062 55.949 56.048 -0.062 0.000 1.089 35 H CB 0.743 30.470 29.762 -0.059 0.000 1.603 35 H HN -0.052 nan 8.280 nan 0.000 0.557 36 V N 0.914 120.812 119.914 -0.028 0.000 3.048 36 V HA -0.008 4.112 4.120 0.000 0.000 0.303 36 V C 0.106 176.135 176.094 -0.108 0.000 1.214 36 V CA -0.699 61.553 62.300 -0.079 0.000 0.984 36 V CB 3.115 34.885 31.823 -0.087 0.000 1.054 36 V HN 0.160 nan 8.190 nan 0.000 0.430 37 D N 1.737 122.040 120.400 -0.162 0.000 2.224 37 D HA 0.027 4.667 4.640 0.000 0.000 0.205 37 D C 0.525 176.755 176.300 -0.117 0.000 0.965 37 D CA 1.077 54.999 54.000 -0.130 0.000 0.852 37 D CB 0.810 41.518 40.800 -0.152 0.000 0.947 37 D HN 0.636 nan 8.370 nan 0.000 0.494 38 E N -0.164 119.927 120.200 -0.182 0.000 2.354 38 E HA 0.304 4.654 4.350 0.000 0.000 0.283 38 E C -1.788 174.739 176.600 -0.121 0.000 0.938 38 E CA -0.416 55.912 56.400 -0.120 0.000 0.777 38 E CB 2.503 32.142 29.700 -0.102 0.000 1.222 38 E HN -0.308 nan 8.360 nan 0.000 0.423 39 V N 4.339 124.217 119.914 -0.060 0.000 2.357 39 V HA 0.456 4.577 4.120 0.000 0.000 0.284 39 V C 0.012 176.116 176.094 0.016 0.000 1.018 39 V CA -0.597 61.682 62.300 -0.035 0.000 0.841 39 V CB 1.037 32.843 31.823 -0.028 0.000 0.991 39 V HN 0.481 nan 8.190 nan 0.000 0.437 40 V N 1.881 121.826 119.914 0.052 0.000 3.001 40 V HA 0.901 5.021 4.120 0.000 0.000 0.314 40 V C -0.405 175.848 176.094 0.264 0.000 1.099 40 V CA -0.441 61.952 62.300 0.154 0.000 0.989 40 V CB 2.158 34.105 31.823 0.206 0.000 1.040 40 V HN 0.726 nan 8.190 nan 0.000 0.434 41 T N 1.488 116.223 114.554 0.302 0.000 2.893 41 T HA 0.554 4.904 4.350 0.000 0.000 0.291 41 T C -1.092 173.811 174.700 0.338 0.000 1.028 41 T CA -0.243 62.045 62.100 0.313 0.000 0.995 41 T CB 1.561 70.525 68.868 0.160 0.000 1.051 41 T HN 1.255 nan 8.240 nan 0.000 0.470 42 D N 1.445 122.041 120.400 0.327 0.000 2.432 42 D HA 0.363 5.003 4.640 0.000 0.000 0.258 42 D C 1.605 177.950 176.300 0.076 0.000 1.146 42 D CA -0.108 53.978 54.000 0.143 0.000 1.015 42 D CB 0.247 41.096 40.800 0.082 0.000 1.107 42 D HN 0.607 nan 8.370 nan 0.000 0.529 43 G N -0.538 108.269 108.800 0.012 0.000 2.485 43 G HA2 -0.196 3.765 3.960 0.000 0.000 0.221 43 G HA3 -0.196 3.765 3.960 0.000 0.000 0.221 43 G C 1.113 176.020 174.900 0.012 0.000 1.115 43 G CA 0.445 45.547 45.100 0.004 0.000 0.751 43 G HN 0.369 nan 8.290 nan 0.000 0.567 44 L N 0.010 121.247 121.223 0.023 0.000 2.607 44 L HA 0.383 4.723 4.340 0.000 0.000 0.228 44 L C 1.976 178.865 176.870 0.031 0.000 1.123 44 L CA 0.688 55.539 54.840 0.019 0.000 0.890 44 L CB 0.124 42.195 42.059 0.019 0.000 1.103 44 L HN 0.414 nan 8.230 nan 0.000 0.468 45 G N -1.558 107.275 108.800 0.056 0.000 2.184 45 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 45 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 45 G C 0.785 175.724 174.900 0.066 0.000 0.995 45 G CA -0.250 44.882 45.100 0.052 0.000 0.651 45 G HN 0.619 nan 8.290 nan 0.000 0.511 46 G N 0.423 109.295 108.800 0.119 0.000 2.340 46 G HA2 0.560 4.520 3.960 0.000 0.000 0.245 46 G HA3 0.560 4.520 3.960 0.000 0.000 0.245 46 G C 0.217 175.152 174.900 0.059 0.000 1.294 46 G CA 0.364 45.524 45.100 0.099 0.000 0.896 46 G HN 0.985 nan 8.290 nan 0.000 0.522 47 I N 0.222 120.647 120.570 -0.241 0.000 2.498 47 I HA 0.718 4.888 4.170 0.000 0.000 0.301 47 I C -0.577 175.153 176.117 -0.644 0.000 0.984 47 I CA -0.796 60.380 61.300 -0.207 0.000 1.204 47 I CB 1.486 39.395 38.000 -0.152 0.000 1.362 47 I HN 0.276 nan 8.210 nan 0.000 0.471 48 F N 1.670 121.628 119.950 0.014 0.000 2.608 48 F HA 0.688 5.215 4.527 0.000 0.000 0.309 48 F C 0.455 176.164 175.800 -0.151 0.000 1.103 48 F CA -0.785 57.169 58.000 -0.078 0.000 0.954 48 F CB 2.211 41.106 39.000 -0.175 0.000 1.267 48 F HN 0.634 nan 8.300 nan 0.000 0.444 49 G N 2.424 111.226 108.800 0.003 0.000 2.367 49 G HA2 0.681 4.641 3.960 0.000 0.000 0.314 49 G HA3 0.681 4.641 3.960 0.000 0.000 0.314 49 G C -1.032 173.722 174.900 -0.242 0.000 1.130 49 G CA -0.570 44.465 45.100 -0.108 0.000 0.864 49 G HN 0.570 nan 8.290 nan 0.000 0.486 50 I N 1.169 121.512 120.570 -0.378 0.000 2.362 50 I HA 0.309 4.479 4.170 0.000 0.000 0.289 50 I C 0.019 175.794 176.117 -0.570 0.000 0.994 50 I CA -0.647 60.261 61.300 -0.653 0.000 1.158 50 I CB 2.080 39.577 38.000 -0.838 0.000 1.315 50 I HN 0.309 nan 8.210 nan 0.000 0.451 51 K N 6.224 126.345 120.400 -0.465 0.000 2.414 51 K HA 0.303 4.623 4.320 0.000 0.000 0.251 51 K C -0.354 176.085 176.600 -0.269 0.000 1.037 51 K CA -0.597 55.499 56.287 -0.318 0.000 0.980 51 K CB 0.342 32.743 32.500 -0.166 0.000 1.280 51 K HN 0.472 nan 8.250 nan 0.000 0.451 52 H N 0.684 119.685 119.070 -0.116 0.000 2.948 52 H HA -0.011 4.546 4.556 0.000 0.000 0.351 52 H C 0.066 175.365 175.328 -0.047 0.000 1.079 52 H CA 0.366 56.367 56.048 -0.079 0.000 1.407 52 H CB 1.437 31.162 29.762 -0.062 0.000 1.373 52 H HN 0.483 nan 8.280 nan 0.000 0.605 53 S N 1.012 116.776 115.700 0.107 0.000 2.532 53 S HA 0.178 4.648 4.470 0.000 0.000 0.301 53 S C 0.837 175.461 174.600 0.040 0.000 1.083 53 S CA -0.775 57.457 58.200 0.053 0.000 1.025 53 S CB 1.262 64.484 63.200 0.037 0.000 1.056 53 S HN 0.658 nan 8.310 nan 0.000 0.494 54 E N 1.703 121.917 120.200 0.024 0.000 2.435 54 E HA 0.215 4.565 4.350 0.000 0.000 0.195 54 E C 0.747 177.351 176.600 0.008 0.000 1.029 54 E CA 0.141 56.548 56.400 0.012 0.000 0.865 54 E CB 0.169 29.874 29.700 0.008 0.000 0.833 54 E HN 0.719 nan 8.360 nan 0.000 0.510 55 A N 0.789 123.616 122.820 0.010 0.000 2.483 55 A HA 0.035 4.355 4.320 0.000 0.000 0.238 55 A C 1.555 179.142 177.584 0.005 0.000 1.070 55 A CA -0.233 51.807 52.037 0.006 0.000 0.770 55 A CB 0.520 19.523 19.000 0.005 0.000 1.008 55 A HN 0.024 nan 8.150 nan 0.000 0.497 56 V N 1.250 121.165 119.914 0.001 0.000 2.233 56 V HA -0.174 3.946 4.120 0.000 0.000 0.247 56 V C 1.433 177.528 176.094 0.002 0.000 1.050 56 V CA 2.653 64.953 62.300 -0.000 0.000 1.010 56 V CB -0.586 31.235 31.823 -0.003 0.000 0.637 56 V HN 0.979 nan 8.190 nan 0.000 0.444 57 D N -0.379 120.022 120.400 0.001 0.000 2.980 57 D HA 0.410 5.051 4.640 0.000 0.000 0.333 57 D C 0.148 176.451 176.300 0.004 0.000 1.356 57 D CA 0.002 54.003 54.000 0.002 0.000 0.847 57 D CB 0.013 40.810 40.800 -0.004 0.000 1.122 57 D HN 0.415 nan 8.370 nan 0.000 0.475 58 A N 2.122 124.950 122.820 0.013 0.000 2.524 58 A HA 0.378 4.698 4.320 0.000 0.000 0.250 58 A C -2.041 175.558 177.584 0.025 0.000 1.078 58 A CA -0.778 51.269 52.037 0.018 0.000 0.761 58 A CB -0.066 18.952 19.000 0.030 0.000 1.012 58 A HN 0.311 nan 8.150 nan 0.000 0.500 59 P HA 0.196 nan 4.420 nan 0.000 0.275 59 P C -0.578 176.747 177.300 0.041 0.000 1.227 59 P CA -0.220 62.888 63.100 0.012 0.000 0.781 59 P CB 0.665 32.354 31.700 -0.018 0.000 0.906 60 R N 1.139 121.668 120.500 0.050 0.000 2.438 60 R HA 0.408 4.748 4.340 0.000 0.000 0.287 60 R C -0.433 175.903 176.300 0.059 0.000 1.077 60 R CA -0.560 55.593 56.100 0.088 0.000 1.034 60 R CB 0.541 30.849 30.300 0.013 0.000 0.993 60 R HN 0.296 nan 8.270 nan 0.000 0.459 61 V N 4.996 124.977 119.914 0.112 0.000 2.444 61 V HA 0.223 4.343 4.120 0.000 0.000 0.294 61 V C -0.735 175.437 176.094 0.130 0.000 1.022 61 V CA -0.876 61.474 62.300 0.083 0.000 0.850 61 V CB 1.648 33.498 31.823 0.046 0.000 0.992 61 V HN 0.471 nan 8.190 nan 0.000 0.426 62 L N 6.810 128.113 121.223 0.133 0.000 2.275 62 L HA 0.657 4.997 4.340 0.000 0.000 0.288 62 L C -0.432 176.564 176.870 0.209 0.000 1.046 62 L CA 0.169 55.130 54.840 0.202 0.000 0.805 62 L CB 1.566 43.756 42.059 0.219 0.000 1.193 62 L HN 0.451 nan 8.230 nan 0.000 0.426 63 V N 5.448 125.463 119.914 0.169 0.000 2.350 63 V HA 0.835 4.955 4.120 0.000 0.000 0.285 63 V C -0.047 176.178 176.094 0.219 0.000 1.014 63 V CA -0.341 61.989 62.300 0.050 0.000 0.831 63 V CB 1.041 32.853 31.823 -0.018 0.000 1.000 63 V HN 0.945 nan 8.190 nan 0.000 0.433 64 A N 3.885 126.848 122.820 0.238 0.000 2.374 64 A HA 0.888 5.208 4.320 0.000 0.000 0.305 64 A C 0.122 177.809 177.584 0.172 0.000 1.053 64 A CA -0.147 52.130 52.037 0.400 0.000 0.726 64 A CB 1.876 21.330 19.000 0.757 0.000 1.229 64 A HN 0.895 nan 8.150 nan 0.000 0.431 65 S N 1.375 117.116 115.700 0.068 0.000 2.561 65 S HA 0.768 5.238 4.470 0.000 0.000 0.282 65 S C -0.055 174.600 174.600 0.092 0.000 1.123 65 S CA -0.191 58.000 58.200 -0.015 0.000 1.011 65 S CB 0.481 63.569 63.200 -0.187 0.000 1.244 65 S HN 1.276 nan 8.310 nan 0.000 0.503 66 H N -1.516 117.531 119.070 -0.038 0.000 2.865 66 H HA 0.450 5.007 4.556 0.000 0.000 0.362 66 H C -0.266 175.033 175.328 -0.048 0.000 1.114 66 H CA -0.864 55.172 56.048 -0.021 0.000 1.208 66 H CB 1.210 30.979 29.762 0.012 0.000 1.727 66 H HN 0.568 nan 8.280 nan 0.000 0.534 67 M N 0.911 120.555 119.600 0.073 0.000 2.388 67 M HA -0.036 4.444 4.480 0.000 0.000 0.265 67 M C -0.031 176.300 176.300 0.051 0.000 1.088 67 M CA 0.496 55.800 55.300 0.007 0.000 1.134 67 M CB 0.043 32.647 32.600 0.007 0.000 1.384 67 M HN 0.598 nan 8.290 nan 0.000 0.447 68 D N 2.010 122.507 120.400 0.162 0.000 2.339 68 D HA 0.130 4.770 4.640 0.000 0.000 0.245 68 D C -0.306 176.068 176.300 0.122 0.000 1.115 68 D CA -0.183 53.893 54.000 0.127 0.000 0.917 68 D CB 0.761 41.620 40.800 0.098 0.000 1.192 68 D HN 0.390 nan 8.370 nan 0.000 0.428 69 E N -0.643 119.579 120.200 0.038 0.000 2.339 69 E HA 0.488 4.838 4.350 0.000 0.000 0.262 69 E C -0.169 176.379 176.600 -0.086 0.000 0.934 69 E CA -1.265 55.121 56.400 -0.023 0.000 0.802 69 E CB 1.630 31.315 29.700 -0.026 0.000 1.275 69 E HN 0.364 nan 8.360 nan 0.000 0.427 70 V N -1.398 118.376 119.914 -0.235 0.000 2.811 70 V HA 0.751 4.871 4.120 0.000 0.000 0.302 70 V C 0.391 176.496 176.094 0.018 0.000 1.063 70 V CA 0.731 62.849 62.300 -0.302 0.000 1.088 70 V CB 0.368 31.645 31.823 -0.911 0.000 0.982 70 V HN 0.960 nan 8.190 nan 0.000 0.485 71 G N 2.377 111.251 108.800 0.124 0.000 2.500 71 G HA2 0.627 4.588 3.960 0.000 0.000 0.299 71 G HA3 0.627 4.588 3.960 0.000 0.000 0.299 71 G C -1.656 172.956 174.900 -0.481 0.000 1.242 71 G CA -0.765 44.376 45.100 0.068 0.000 0.859 71 G HN 0.710 nan 8.290 nan 0.000 0.481 72 F N -0.718 119.206 119.950 -0.042 0.000 2.664 72 F HA 0.855 5.382 4.527 0.000 0.000 0.329 72 F C 0.146 175.789 175.800 -0.262 0.000 1.090 72 F CA -0.871 56.978 58.000 -0.251 0.000 0.978 72 F CB 2.625 41.259 39.000 -0.609 0.000 1.378 72 F HN 0.466 nan 8.300 nan 0.000 0.495 73 M N 1.226 120.782 119.600 -0.073 0.000 2.324 73 M HA 0.509 4.989 4.480 0.000 0.000 0.288 73 M C -1.720 174.466 176.300 -0.190 0.000 1.097 73 M CA -0.801 54.415 55.300 -0.140 0.000 0.928 73 M CB 1.821 34.371 32.600 -0.084 0.000 1.648 73 M HN 0.304 nan 8.290 nan 0.000 0.460 74 V N 3.977 123.759 119.914 -0.220 0.000 2.509 74 V HA 0.007 4.127 4.120 0.000 0.000 0.297 74 V C 1.053 177.086 176.094 -0.102 0.000 1.014 74 V CA 1.045 63.229 62.300 -0.193 0.000 1.127 74 V CB 0.591 32.285 31.823 -0.214 0.000 0.925 74 V HN 1.050 nan 8.190 nan 0.000 0.480 75 S N 3.038 118.692 115.700 -0.076 0.000 2.483 75 S HA 0.164 4.634 4.470 0.000 0.000 0.221 75 S C 0.397 174.994 174.600 -0.006 0.000 1.030 75 S CA 0.204 58.383 58.200 -0.036 0.000 0.925 75 S CB 0.131 63.310 63.200 -0.034 0.000 0.795 75 S HN 0.932 nan 8.310 nan 0.000 0.511 76 E N -0.158 120.052 120.200 0.018 0.000 2.388 76 E HA 0.515 4.865 4.350 0.000 0.000 0.280 76 E C -1.709 174.961 176.600 0.117 0.000 1.019 76 E CA -1.070 55.358 56.400 0.047 0.000 0.806 76 E CB 0.769 30.484 29.700 0.025 0.000 1.246 76 E HN 0.236 nan 8.360 nan 0.000 0.443 77 I N 2.041 122.680 120.570 0.115 0.000 2.312 77 I HA 0.291 4.461 4.170 0.000 0.000 0.290 77 I C 0.137 176.260 176.117 0.010 0.000 1.008 77 I CA -1.088 60.285 61.300 0.122 0.000 1.226 77 I CB 0.991 39.079 38.000 0.146 0.000 1.371 77 I HN 0.256 nan 8.210 nan 0.000 0.468 78 K N 7.048 127.420 120.400 -0.046 0.000 2.276 78 K HA 0.175 4.496 4.320 0.000 0.000 0.259 78 K C -1.606 174.956 176.600 -0.063 0.000 1.001 78 K CA -1.711 54.544 56.287 -0.054 0.000 0.927 78 K CB 0.442 32.900 32.500 -0.069 0.000 0.969 78 K HN 0.176 nan 8.250 nan 0.000 0.490 79 P HA -0.165 nan 4.420 nan 0.000 0.218 79 P C 0.479 177.752 177.300 -0.044 0.000 1.148 79 P CA 1.310 64.388 63.100 -0.036 0.000 0.822 79 P CB 0.131 31.816 31.700 -0.024 0.000 0.784 80 D N -1.479 118.888 120.400 -0.055 0.000 2.378 80 D HA 0.010 4.650 4.640 0.000 0.000 0.227 80 D C 1.431 177.684 176.300 -0.080 0.000 1.012 80 D CA 0.863 54.829 54.000 -0.056 0.000 0.905 80 D CB -1.020 39.748 40.800 -0.053 0.000 0.895 80 D HN 0.254 nan 8.370 nan 0.000 0.532 81 G N -0.139 108.588 108.800 -0.121 0.000 2.195 81 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 81 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 81 G C 0.570 175.187 174.900 -0.471 0.000 0.984 81 G CA 0.642 45.633 45.100 -0.182 0.000 0.633 81 G HN 0.815 nan 8.290 nan 0.000 0.525 82 T N -1.056 113.239 114.554 -0.432 0.000 2.788 82 T HA 0.696 5.047 4.350 0.000 0.000 0.280 82 T C 0.008 174.276 174.700 -0.720 0.000 0.984 82 T CA -0.243 61.499 62.100 -0.597 0.000 0.972 82 T CB 1.235 69.967 68.868 -0.226 0.000 1.039 82 T HN 0.594 nan 8.240 nan 0.000 0.530 83 F N -0.470 119.524 119.950 0.074 0.000 2.551 83 F HA 0.656 5.183 4.527 0.000 0.000 0.316 83 F C 0.479 176.279 175.800 0.000 0.000 1.089 83 F CA -1.413 56.599 58.000 0.021 0.000 0.915 83 F CB 1.550 40.548 39.000 -0.004 0.000 1.186 83 F HN 0.240 nan 8.300 nan 0.000 0.456 84 R N 1.563 122.131 120.500 0.112 0.000 2.540 84 R HA 0.776 5.116 4.340 0.000 0.000 0.287 84 R C -0.609 175.625 176.300 -0.110 0.000 0.980 84 R CA -0.816 55.288 56.100 0.007 0.000 0.966 84 R CB 1.869 32.172 30.300 0.005 0.000 1.106 84 R HN 0.654 nan 8.270 nan 0.000 0.480 85 V N -1.308 118.454 119.914 -0.254 0.000 3.113 85 V HA 0.739 4.859 4.120 0.000 0.000 0.316 85 V C -0.489 175.500 176.094 -0.174 0.000 1.125 85 V CA -0.922 61.163 62.300 -0.357 0.000 1.026 85 V CB 2.283 33.583 31.823 -0.872 0.000 1.080 85 V HN 0.350 nan 8.190 nan 0.000 0.444 86 V N 1.830 121.690 119.914 -0.091 0.000 2.680 86 V HA 0.564 4.684 4.120 0.000 0.000 0.309 86 V C -0.081 176.093 176.094 0.133 0.000 1.052 86 V CA -0.335 61.977 62.300 0.020 0.000 0.908 86 V CB 1.904 33.735 31.823 0.013 0.000 1.001 86 V HN 1.264 nan 8.190 nan 0.000 0.431 87 E N 5.715 126.042 120.200 0.212 0.000 2.338 87 E HA 0.451 4.802 4.350 0.000 0.000 0.272 87 E C -1.054 175.607 176.600 0.102 0.000 1.029 87 E CA -0.349 56.196 56.400 0.240 0.000 0.872 87 E CB 1.244 31.157 29.700 0.355 0.000 1.015 87 E HN 0.575 nan 8.360 nan 0.000 0.417 88 I N 3.245 123.823 120.570 0.013 0.000 2.390 88 I HA 0.470 4.641 4.170 0.000 0.000 0.283 88 I C 0.284 176.395 176.117 -0.010 0.000 1.016 88 I CA -0.041 61.265 61.300 0.010 0.000 1.151 88 I CB 1.229 39.222 38.000 -0.013 0.000 1.293 88 I HN 0.924 nan 8.210 nan 0.000 0.458 89 G N 3.781 112.579 108.800 -0.004 0.000 2.699 89 G HA2 0.016 3.977 3.960 0.000 0.000 0.686 89 G HA3 0.016 3.977 3.960 0.000 0.000 0.686 89 G C -0.135 174.787 174.900 0.037 0.000 1.301 89 G CA -0.605 44.456 45.100 -0.065 0.000 0.816 89 G HN 0.928 nan 8.290 nan 0.000 0.595 90 G N -0.621 108.240 108.800 0.101 0.000 2.351 90 G HA2 0.496 4.456 3.960 0.000 0.000 0.287 90 G HA3 0.496 4.456 3.960 0.000 0.000 0.287 90 G C -0.319 174.715 174.900 0.223 0.000 1.159 90 G CA -0.220 45.002 45.100 0.204 0.000 0.929 90 G HN 0.697 nan 8.290 nan 0.000 0.435 91 W N 1.399 122.812 121.300 0.188 0.000 2.573 91 W HA 0.336 4.997 4.660 0.000 0.000 0.326 91 W C 0.231 176.881 176.519 0.218 0.000 1.049 91 W CA -0.974 56.510 57.345 0.232 0.000 1.220 91 W CB 1.521 31.151 29.460 0.284 0.000 1.373 91 W HN 0.434 nan 8.180 nan 0.000 0.507 92 N N 4.025 122.996 118.700 0.451 0.000 2.405 92 N HA 0.134 4.874 4.740 0.000 0.000 0.260 92 N C -1.610 174.110 175.510 0.350 0.000 1.152 92 N CA -1.720 51.521 53.050 0.319 0.000 0.948 92 N CB 1.258 39.889 38.487 0.240 0.000 1.111 92 N HN 0.055 nan 8.380 nan 0.000 0.485 93 P HA -0.086 nan 4.420 nan 0.000 0.223 93 P C 1.252 178.657 177.300 0.175 0.000 1.144 93 P CA 0.949 64.183 63.100 0.222 0.000 0.783 93 P CB 0.173 31.966 31.700 0.156 0.000 0.771 94 M N -1.002 118.696 119.600 0.163 0.000 2.557 94 M HA -0.020 4.461 4.480 0.000 0.000 0.259 94 M C 1.446 177.829 176.300 0.138 0.000 1.086 94 M CA 1.135 56.508 55.300 0.121 0.000 1.096 94 M CB -0.839 31.819 32.600 0.096 0.000 1.424 94 M HN -0.023 nan 8.290 nan 0.000 0.488 95 V N -4.457 115.589 119.914 0.220 0.000 3.528 95 V HA 0.147 4.267 4.120 0.000 0.000 0.294 95 V C 1.564 177.815 176.094 0.263 0.000 1.404 95 V CA 0.042 62.493 62.300 0.251 0.000 1.065 95 V CB -0.356 31.677 31.823 0.351 0.000 0.904 95 V HN 0.080 nan 8.190 nan 0.000 0.435 96 V N 0.519 120.560 119.914 0.211 0.000 2.992 96 V HA 0.138 4.258 4.120 0.000 0.000 0.250 96 V C 1.310 177.391 176.094 -0.021 0.000 1.090 96 V CA 1.084 63.460 62.300 0.127 0.000 1.101 96 V CB -0.131 31.745 31.823 0.088 0.000 0.743 96 V HN 0.551 nan 8.190 nan 0.000 0.468 97 S N 0.509 116.188 115.700 -0.035 0.000 2.564 97 S HA 0.303 4.773 4.470 0.000 0.000 0.278 97 S C 0.674 175.203 174.600 -0.117 0.000 1.333 97 S CA -0.018 58.121 58.200 -0.101 0.000 1.048 97 S CB 0.957 64.118 63.200 -0.065 0.000 0.900 97 S HN 0.478 nan 8.310 nan 0.000 0.505 98 S N 1.987 117.592 115.700 -0.159 0.000 3.727 98 S HA -0.104 4.366 4.470 0.000 0.000 0.444 98 S C -0.501 173.978 174.600 -0.202 0.000 0.867 98 S CA 0.385 58.494 58.200 -0.153 0.000 1.324 98 S CB -0.958 62.175 63.200 -0.111 0.000 0.890 98 S HN 0.682 nan 8.310 nan 0.000 0.599 99 Q N 0.675 120.321 119.800 -0.256 0.000 2.389 99 Q HA 0.436 4.776 4.340 0.000 0.000 0.277 99 Q C 0.015 175.741 176.000 -0.457 0.000 1.082 99 Q CA -0.763 54.737 55.803 -0.505 0.000 0.810 99 Q CB 1.513 29.744 28.738 -0.846 0.000 1.374 99 Q HN 0.403 nan 8.270 nan 0.000 0.422 100 R N 0.952 121.193 120.500 -0.431 0.000 2.490 100 R HA 0.626 4.966 4.340 0.000 0.000 0.278 100 R C -0.668 175.407 176.300 -0.374 0.000 1.069 100 R CA 0.134 56.108 56.100 -0.210 0.000 1.080 100 R CB 0.574 30.835 30.300 -0.065 0.000 1.030 100 R HN 0.396 nan 8.270 nan 0.000 0.491 101 F N 0.060 120.127 119.950 0.195 0.000 2.643 101 F HA 0.393 4.921 4.527 0.000 0.000 0.314 101 F C -0.157 175.729 175.800 0.143 0.000 1.096 101 F CA -0.964 57.169 58.000 0.221 0.000 0.953 101 F CB 1.597 40.765 39.000 0.280 0.000 1.345 101 F HN 0.090 nan 8.300 nan 0.000 0.468 102 K N 1.836 122.432 120.400 0.327 0.000 2.307 102 K HA 0.509 4.829 4.320 0.000 0.000 0.263 102 K C -1.262 175.438 176.600 0.168 0.000 0.973 102 K CA -0.635 55.773 56.287 0.202 0.000 0.846 102 K CB 2.073 34.660 32.500 0.144 0.000 1.100 102 K HN 0.528 nan 8.250 nan 0.000 0.438 103 L N 5.078 126.370 121.223 0.114 0.000 2.278 103 L HA 0.251 4.591 4.340 0.000 0.000 0.287 103 L C -1.213 175.676 176.870 0.032 0.000 1.072 103 L CA -0.840 54.013 54.840 0.021 0.000 0.819 103 L CB 0.345 42.364 42.059 -0.066 0.000 1.176 103 L HN 0.435 nan 8.230 nan 0.000 0.435 104 L N 5.459 126.686 121.223 0.006 0.000 2.260 104 L HA 0.388 4.728 4.340 0.000 0.000 0.289 104 L C 0.507 177.388 176.870 0.018 0.000 1.057 104 L CA 0.481 55.338 54.840 0.029 0.000 0.811 104 L CB 1.232 43.303 42.059 0.020 0.000 1.184 104 L HN 0.557 nan 8.230 nan 0.000 0.429 105 T N 2.741 117.336 114.554 0.069 0.000 2.922 105 T HA 0.236 4.586 4.350 0.000 0.000 0.285 105 T C 1.381 176.131 174.700 0.083 0.000 1.005 105 T CA -0.409 61.735 62.100 0.074 0.000 1.061 105 T CB 1.372 70.323 68.868 0.138 0.000 1.007 105 T HN 0.588 nan 8.240 nan 0.000 0.502 106 R N 1.106 121.647 120.500 0.068 0.000 2.083 106 R HA -0.124 4.216 4.340 0.000 0.000 0.237 106 R C 1.271 177.617 176.300 0.077 0.000 1.137 106 R CA 2.102 58.243 56.100 0.069 0.000 0.951 106 R CB -0.169 30.163 30.300 0.054 0.000 0.851 106 R HN 0.726 nan 8.270 nan 0.000 0.434 107 D N -1.213 119.247 120.400 0.099 0.000 2.346 107 D HA 0.059 4.699 4.640 0.000 0.000 0.248 107 D C 0.840 177.198 176.300 0.096 0.000 1.173 107 D CA 0.739 54.801 54.000 0.103 0.000 0.878 107 D CB 0.021 40.898 40.800 0.128 0.000 0.919 107 D HN 0.407 nan 8.370 nan 0.000 0.513 108 G N -0.237 108.619 108.800 0.094 0.000 2.155 108 G HA2 -0.322 3.639 3.960 0.000 0.000 0.257 108 G HA3 -0.322 3.639 3.960 0.000 0.000 0.257 108 G C 0.178 175.118 174.900 0.066 0.000 0.983 108 G CA 0.118 45.258 45.100 0.066 0.000 0.676 108 G HN 0.602 nan 8.290 nan 0.000 0.528 109 H N 0.881 119.996 119.070 0.076 0.000 2.871 109 H HA 0.247 4.803 4.556 0.000 0.000 0.355 109 H C 0.216 175.601 175.328 0.096 0.000 1.092 109 H CA 0.789 56.901 56.048 0.107 0.000 1.420 109 H CB 0.593 30.449 29.762 0.155 0.000 1.400 109 H HN 0.459 nan 8.280 nan 0.000 0.604 110 E N 3.120 123.456 120.200 0.226 0.000 2.437 110 E HA 0.156 4.507 4.350 0.000 0.000 0.238 110 E C -0.484 176.221 176.600 0.176 0.000 0.969 110 E CA -0.532 55.965 56.400 0.162 0.000 0.759 110 E CB 0.888 30.654 29.700 0.110 0.000 1.283 110 E HN 0.371 nan 8.360 nan 0.000 0.416 111 I N -0.073 120.600 120.570 0.173 0.000 2.336 111 I HA 0.459 4.630 4.170 0.000 0.000 0.292 111 I C -2.738 173.450 176.117 0.118 0.000 0.991 111 I CA -2.592 58.801 61.300 0.156 0.000 1.227 111 I CB 0.914 39.033 38.000 0.197 0.000 1.366 111 I HN 0.039 nan 8.210 nan 0.000 0.466 112 P HA 0.201 nan 4.420 nan 0.000 0.267 112 P C -1.030 176.326 177.300 0.093 0.000 1.209 112 P CA -0.018 63.129 63.100 0.078 0.000 0.763 112 P CB 0.846 32.561 31.700 0.025 0.000 0.816 113 V N 5.268 125.290 119.914 0.179 0.000 2.686 113 V HA 0.469 4.589 4.120 0.000 0.000 0.306 113 V C 0.330 176.598 176.094 0.290 0.000 1.065 113 V CA -0.632 61.814 62.300 0.244 0.000 0.894 113 V CB 1.785 33.787 31.823 0.297 0.000 1.004 113 V HN 0.402 nan 8.190 nan 0.000 0.424 114 I N 1.835 122.506 120.570 0.168 0.000 2.982 114 I HA 0.907 5.077 4.170 0.000 0.000 0.312 114 I C 0.153 176.191 176.117 -0.133 0.000 1.041 114 I CA -0.582 60.770 61.300 0.086 0.000 1.053 114 I CB 2.377 40.364 38.000 -0.021 0.000 1.248 114 I HN 0.582 nan 8.210 nan 0.000 0.471 115 S N 1.156 116.689 115.700 -0.279 0.000 2.608 115 S HA 0.782 5.253 4.470 0.000 0.000 0.291 115 S C 0.109 174.517 174.600 -0.320 0.000 1.146 115 S CA -0.540 57.288 58.200 -0.620 0.000 1.043 115 S CB 1.410 64.113 63.200 -0.829 0.000 1.037 115 S HN 1.058 nan 8.310 nan 0.000 0.520 133 A N 2.110 124.954 122.820 0.040 0.000 2.328 133 A HA 0.498 4.818 4.320 0.000 0.000 0.284 133 A C 1.410 179.021 177.584 0.045 0.000 1.160 133 A CA -0.671 51.395 52.037 0.047 0.000 0.818 133 A CB 0.250 19.273 19.000 0.038 0.000 1.087 133 A HN 0.581 nan 8.150 nan 0.000 0.504 134 I N 2.311 122.919 120.570 0.062 0.000 2.208 134 I HA -0.311 3.859 4.170 0.000 0.000 0.245 134 I C 2.662 178.785 176.117 0.010 0.000 1.097 134 I CA 1.845 63.173 61.300 0.046 0.000 1.363 134 I CB -0.092 37.970 38.000 0.102 0.000 1.051 134 I HN 0.743 nan 8.210 nan 0.000 0.413 135 A N -0.362 122.469 122.820 0.018 0.000 2.225 135 A HA -0.182 4.138 4.320 0.000 0.000 0.215 135 A C 1.607 179.195 177.584 0.007 0.000 1.164 135 A CA 1.576 53.614 52.037 0.002 0.000 0.710 135 A CB -0.432 18.575 19.000 0.011 0.000 0.780 135 A HN 0.376 nan 8.150 nan 0.000 0.473 136 D N -0.752 119.657 120.400 0.015 0.000 2.389 136 D HA 0.176 4.816 4.640 0.000 0.000 0.206 136 D C 0.287 176.598 176.300 0.017 0.000 1.055 136 D CA 0.068 54.076 54.000 0.014 0.000 0.856 136 D CB 0.160 40.967 40.800 0.012 0.000 0.957 136 D HN 0.428 nan 8.370 nan 0.000 0.509 137 I N 1.774 122.361 120.570 0.029 0.000 2.471 137 I HA -0.025 4.146 4.170 0.000 0.000 0.286 137 I C 0.327 176.502 176.117 0.098 0.000 1.079 137 I CA -0.314 61.002 61.300 0.027 0.000 1.398 137 I CB 1.299 39.300 38.000 0.001 0.000 1.403 137 I HN -0.355 nan 8.210 nan 0.000 0.530 138 V N 7.900 127.822 119.914 0.012 0.000 2.479 138 V HA 0.012 4.132 4.120 0.000 0.000 0.281 138 V C -0.050 176.042 176.094 -0.003 0.000 1.031 138 V CA 0.306 62.624 62.300 0.029 0.000 1.038 138 V CB -0.147 31.655 31.823 -0.035 0.000 0.981 138 V HN 0.308 nan 8.190 nan 0.000 0.478 139 F N 3.335 123.261 119.950 -0.040 0.000 2.436 139 F HA 0.511 5.038 4.527 0.000 0.000 0.340 139 F C 0.234 176.112 175.800 0.130 0.000 1.113 139 F CA -0.750 57.273 58.000 0.037 0.000 1.022 139 F CB 1.535 40.554 39.000 0.032 0.000 1.128 139 F HN 0.404 nan 8.300 nan 0.000 0.466 140 D N 1.503 122.030 120.400 0.212 0.000 2.629 140 D HA 0.425 5.065 4.640 0.000 0.000 0.250 140 D C 0.420 176.822 176.300 0.171 0.000 1.126 140 D CA -0.301 53.756 54.000 0.095 0.000 0.852 140 D CB 2.050 42.834 40.800 -0.026 0.000 1.335 140 D HN 0.683 nan 8.370 nan 0.000 0.518 141 G N 1.100 109.994 108.800 0.157 0.000 3.377 141 G HA2 0.391 4.351 3.960 0.000 0.000 0.257 141 G HA3 0.391 4.351 3.960 0.000 0.000 0.257 141 G C 0.904 175.432 174.900 -0.621 0.000 1.038 141 G CA 0.110 45.189 45.100 -0.035 0.000 0.809 141 G HN 0.879 nan 8.290 nan 0.000 0.526 142 G N -0.010 108.563 108.800 -0.378 0.000 2.246 142 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 142 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 142 G C 0.011 174.640 174.900 -0.452 0.000 1.055 142 G CA -0.107 44.771 45.100 -0.371 0.000 0.851 142 G HN 0.356 nan 8.290 nan 0.000 0.500 143 F N -0.699 119.192 119.950 -0.099 0.000 2.397 143 F HA 0.609 5.136 4.527 0.000 0.000 0.331 143 F C 1.562 177.319 175.800 -0.072 0.000 1.090 143 F CA -0.363 57.585 58.000 -0.087 0.000 1.065 143 F CB 1.407 40.355 39.000 -0.086 0.000 1.184 143 F HN 0.077 nan 8.300 nan 0.000 0.499 144 A N 0.901 123.822 122.820 0.169 0.000 1.969 144 A HA -0.000 4.320 4.320 0.000 0.000 0.218 144 A C 0.130 177.747 177.584 0.054 0.000 1.169 144 A CA 1.837 53.922 52.037 0.080 0.000 0.635 144 A CB -0.684 18.362 19.000 0.076 0.000 0.810 144 A HN 0.834 nan 8.150 nan 0.000 0.445 145 D N -4.060 116.380 120.400 0.067 0.000 2.713 145 D HA 0.154 4.794 4.640 0.000 0.000 0.306 145 D C 0.318 176.606 176.300 -0.020 0.000 1.299 145 D CA -0.215 53.792 54.000 0.012 0.000 0.823 145 D CB 0.398 41.203 40.800 0.008 0.000 1.353 145 D HN -0.091 nan 8.370 nan 0.000 0.447 146 K N -0.164 120.211 120.400 -0.042 0.000 2.044 146 K HA -0.161 4.159 4.320 0.000 0.000 0.210 146 K C 1.889 178.459 176.600 -0.051 0.000 1.049 146 K CA 2.159 58.414 56.287 -0.054 0.000 0.927 146 K CB -0.602 31.877 32.500 -0.035 0.000 0.713 146 K HN 0.431 nan 8.250 nan 0.000 0.443 147 A N 1.066 123.869 122.820 -0.027 0.000 1.902 147 A HA -0.245 4.076 4.320 0.000 0.000 0.217 147 A C 2.079 179.650 177.584 -0.023 0.000 1.181 147 A CA 1.958 53.983 52.037 -0.021 0.000 0.623 147 A CB -0.712 18.285 19.000 -0.005 0.000 0.818 147 A HN 0.653 nan 8.150 nan 0.000 0.443 148 E N -0.109 120.092 120.200 0.003 0.000 2.077 148 E HA -0.135 4.216 4.350 0.000 0.000 0.193 148 E C 2.103 178.634 176.600 -0.114 0.000 0.989 148 E CA 1.188 57.625 56.400 0.061 0.000 0.800 148 E CB -0.305 29.508 29.700 0.189 0.000 0.746 148 E HN 0.523 nan 8.360 nan 0.000 0.452 149 A N 0.974 123.544 122.820 -0.417 0.000 1.908 149 A HA -0.241 4.079 4.320 0.000 0.000 0.218 149 A C 1.954 179.348 177.584 -0.316 0.000 1.181 149 A CA 1.806 53.345 52.037 -0.830 0.000 0.627 149 A CB -0.557 18.161 19.000 -0.470 0.000 0.818 149 A HN 0.369 nan 8.150 nan 0.000 0.445 150 E N 0.061 120.178 120.200 -0.139 0.000 2.204 150 E HA -0.120 4.230 4.350 0.000 0.000 0.194 150 E C 2.192 178.753 176.600 -0.065 0.000 0.989 150 E CA 1.109 57.467 56.400 -0.069 0.000 0.824 150 E CB -0.134 29.542 29.700 -0.040 0.000 0.756 150 E HN 0.798 nan 8.360 nan 0.000 0.477 151 S N -0.053 115.611 115.700 -0.060 0.000 2.507 151 S HA -0.086 4.384 4.470 0.000 0.000 0.235 151 S C 1.277 175.734 174.600 -0.239 0.000 0.988 151 S CA 0.540 58.674 58.200 -0.109 0.000 0.944 151 S CB -0.210 62.933 63.200 -0.095 0.000 0.762 151 S HN 0.142 nan 8.310 nan 0.000 0.526 152 F N 1.810 121.615 119.950 -0.242 0.000 2.693 152 F HA 0.433 4.961 4.527 0.000 0.000 0.303 152 F C 1.815 177.392 175.800 -0.371 0.000 1.097 152 F CA -0.037 57.750 58.000 -0.356 0.000 1.330 152 F CB 0.163 38.987 39.000 -0.293 0.000 1.067 152 F HN 0.375 nan 8.300 nan 0.000 0.565 153 G N 1.130 109.877 108.800 -0.087 0.000 2.136 153 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 153 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 153 G C 0.220 175.108 174.900 -0.019 0.000 0.989 153 G CA -0.224 44.853 45.100 -0.038 0.000 0.682 153 G HN 0.296 nan 8.290 nan 0.000 0.522 154 I N 1.010 121.557 120.570 -0.039 0.000 2.441 154 I HA 0.504 4.674 4.170 0.000 0.000 0.287 154 I C 0.675 176.772 176.117 -0.034 0.000 1.049 154 I CA -0.380 60.888 61.300 -0.055 0.000 1.381 154 I CB 0.725 38.676 38.000 -0.082 0.000 1.409 154 I HN -0.029 nan 8.210 nan 0.000 0.523 155 R N 5.665 126.141 120.500 -0.040 0.000 2.808 155 R HA 0.510 4.850 4.340 0.000 0.000 0.272 155 R C -2.724 173.557 176.300 -0.032 0.000 0.995 155 R CA -2.510 53.579 56.100 -0.019 0.000 0.917 155 R CB 1.200 31.495 30.300 -0.008 0.000 1.217 155 R HN 0.175 nan 8.270 nan 0.000 0.471 156 P HA 0.050 nan 4.420 nan 0.000 0.265 156 P C 0.678 177.962 177.300 -0.027 0.000 1.187 156 P CA 1.130 64.218 63.100 -0.020 0.000 0.766 156 P CB 0.423 32.122 31.700 -0.002 0.000 0.820 157 G N 1.432 110.205 108.800 -0.044 0.000 2.213 157 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 157 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 157 G C -0.100 174.762 174.900 -0.065 0.000 0.991 157 G CA -0.333 44.749 45.100 -0.030 0.000 0.629 157 G HN 0.511 nan 8.290 nan 0.000 0.517 158 D N 1.550 121.890 120.400 -0.099 0.000 2.455 158 D HA 0.443 5.083 4.640 0.000 0.000 0.241 158 D C 1.052 177.233 176.300 -0.197 0.000 1.138 158 D CA 1.143 55.062 54.000 -0.136 0.000 0.877 158 D CB 1.231 41.943 40.800 -0.147 0.000 1.187 158 D HN 0.336 nan 8.370 nan 0.000 0.451 159 T N 1.259 115.666 114.554 -0.245 0.000 2.907 159 T HA 0.427 4.777 4.350 0.000 0.000 0.298 159 T C 0.115 174.729 174.700 -0.144 0.000 1.017 159 T CA -0.534 61.407 62.100 -0.265 0.000 1.118 159 T CB 0.131 68.742 68.868 -0.429 0.000 0.948 159 T HN 0.248 nan 8.240 nan 0.000 0.531 160 I N 4.879 125.390 120.570 -0.099 0.000 2.411 160 I HA 0.373 4.543 4.170 0.000 0.000 0.284 160 I C -0.694 175.519 176.117 0.161 0.000 1.012 160 I CA -1.056 60.237 61.300 -0.012 0.000 1.119 160 I CB 1.924 39.824 38.000 -0.168 0.000 1.261 160 I HN 0.425 nan 8.210 nan 0.000 0.448 161 V N 7.280 127.351 119.914 0.263 0.000 2.513 161 V HA 0.408 4.528 4.120 0.000 0.000 0.299 161 V C -2.334 174.029 176.094 0.448 0.000 1.035 161 V CA -2.337 60.144 62.300 0.301 0.000 0.889 161 V CB 1.497 33.413 31.823 0.155 0.000 0.988 161 V HN 0.500 nan 8.190 nan 0.000 0.440 162 P HA 0.063 nan 4.420 nan 0.000 0.264 162 P C -0.805 176.478 177.300 -0.029 0.000 1.193 162 P CA 0.228 63.303 63.100 -0.041 0.000 0.763 162 P CB 0.302 31.733 31.700 -0.448 0.000 0.810 163 D N 2.221 122.625 120.400 0.006 0.000 2.412 163 D HA 0.365 5.005 4.640 0.000 0.000 0.224 163 D C -1.011 175.334 176.300 0.075 0.000 1.093 163 D CA -0.083 53.949 54.000 0.054 0.000 0.850 163 D CB 0.062 40.905 40.800 0.072 0.000 1.046 163 D HN 0.013 nan 8.370 nan 0.000 0.507 164 S N 2.153 117.889 115.700 0.059 0.000 2.603 164 S HA 0.471 4.941 4.470 0.000 0.000 0.274 164 S C -0.786 173.852 174.600 0.065 0.000 1.168 164 S CA -0.713 57.538 58.200 0.084 0.000 0.963 164 S CB 0.640 63.901 63.200 0.101 0.000 1.078 164 S HN 0.440 nan 8.310 nan 0.000 0.477 165 S N 3.426 119.165 115.700 0.065 0.000 2.652 165 S HA 0.827 5.297 4.470 0.000 0.000 0.270 165 S C 0.257 174.901 174.600 0.074 0.000 1.243 165 S CA -0.522 57.712 58.200 0.056 0.000 0.999 165 S CB 1.325 64.556 63.200 0.053 0.000 0.973 165 S HN 1.186 nan 8.310 nan 0.000 0.544 166 A N 1.788 124.647 122.820 0.064 0.000 2.320 166 A HA 0.657 4.978 4.320 0.000 0.000 0.287 166 A C 0.181 177.910 177.584 0.242 0.000 1.181 166 A CA -0.960 51.140 52.037 0.105 0.000 0.831 166 A CB -0.604 18.391 19.000 -0.008 0.000 1.102 166 A HN 1.077 nan 8.150 nan 0.000 0.513 167 I N -0.021 120.675 120.570 0.209 0.000 2.785 167 I HA 0.665 4.835 4.170 0.000 0.000 0.302 167 I C -0.965 175.127 176.117 -0.041 0.000 1.069 167 I CA -1.279 60.111 61.300 0.151 0.000 1.045 167 I CB 1.601 39.624 38.000 0.039 0.000 1.236 167 I HN 0.394 nan 8.210 nan 0.000 0.429 168 L N 3.571 124.586 121.223 -0.347 0.000 2.397 168 L HA 0.393 4.733 4.340 0.000 0.000 0.271 168 L C 0.863 177.580 176.870 -0.255 0.000 1.148 168 L CA 0.620 55.189 54.840 -0.451 0.000 0.825 168 L CB 1.313 42.964 42.059 -0.679 0.000 1.117 168 L HN 0.955 nan 8.230 nan 0.000 0.456 169 T N 0.997 115.418 114.554 -0.222 0.000 2.788 169 T HA 0.400 4.750 4.350 0.000 0.000 0.287 169 T C 1.329 175.943 174.700 -0.143 0.000 1.007 169 T CA -0.136 61.871 62.100 -0.155 0.000 1.005 169 T CB 0.697 69.482 68.868 -0.138 0.000 1.012 169 T HN 0.689 nan 8.240 nan 0.000 0.530 170 A N 2.022 124.780 122.820 -0.104 0.000 1.917 170 A HA -0.179 4.141 4.320 0.000 0.000 0.219 170 A C 2.143 179.673 177.584 -0.091 0.000 1.182 170 A CA 2.065 54.049 52.037 -0.089 0.000 0.633 170 A CB -1.296 17.665 19.000 -0.065 0.000 0.819 170 A HN 0.996 nan 8.150 nan 0.000 0.448 171 N N -0.756 117.891 118.700 -0.089 0.000 2.515 171 N HA -0.056 4.684 4.740 0.000 0.000 0.185 171 N C 0.094 175.545 175.510 -0.098 0.000 1.109 171 N CA 0.996 53.997 53.050 -0.081 0.000 0.903 171 N CB -0.488 37.959 38.487 -0.067 0.000 0.969 171 N HN 0.638 nan 8.380 nan 0.000 0.450 172 E N -1.257 118.864 120.200 -0.131 0.000 2.791 172 E HA -0.204 4.146 4.350 0.000 0.000 0.271 172 E C -0.156 176.359 176.600 -0.142 0.000 1.044 172 E CA 0.646 56.947 56.400 -0.164 0.000 0.814 172 E CB -0.992 28.617 29.700 -0.151 0.000 1.400 172 E HN 0.507 nan 8.360 nan 0.000 0.423 173 K N -0.192 120.132 120.400 -0.127 0.000 2.391 173 K HA 0.193 4.513 4.320 0.000 0.000 0.197 173 K C 0.499 177.022 176.600 -0.128 0.000 1.087 173 K CA 0.184 56.410 56.287 -0.101 0.000 1.012 173 K CB 0.533 32.991 32.500 -0.070 0.000 0.925 173 K HN 0.092 nan 8.250 nan 0.000 0.547 174 N N 0.794 119.387 118.700 -0.177 0.000 2.312 174 N HA 0.460 5.200 4.740 0.000 0.000 0.296 174 N C -0.691 174.608 175.510 -0.352 0.000 1.193 174 N CA -0.558 52.341 53.050 -0.252 0.000 0.773 174 N CB 2.252 40.616 38.487 -0.206 0.000 1.435 174 N HN -0.140 nan 8.380 nan 0.000 0.484 175 I N 0.979 121.190 120.570 -0.598 0.000 2.740 175 I HA 0.478 4.648 4.170 0.000 0.000 0.303 175 I C -0.459 175.260 176.117 -0.663 0.000 1.044 175 I CA -0.782 60.138 61.300 -0.632 0.000 1.064 175 I CB 2.140 39.693 38.000 -0.745 0.000 1.249 175 I HN 0.253 nan 8.210 nan 0.000 0.433 176 I N 4.202 124.587 120.570 -0.308 0.000 2.418 176 I HA 0.432 4.603 4.170 0.000 0.000 0.287 176 I C -0.233 175.893 176.117 0.014 0.000 1.008 176 I CA 0.057 61.282 61.300 -0.125 0.000 1.104 176 I CB 1.613 39.593 38.000 -0.032 0.000 1.264 176 I HN 0.675 nan 8.210 nan 0.000 0.438 177 S N 5.579 121.367 115.700 0.146 0.000 2.727 177 S HA 0.549 5.019 4.470 0.000 0.000 0.278 177 S C -1.099 173.640 174.600 0.232 0.000 1.186 177 S CA -1.023 57.295 58.200 0.198 0.000 0.836 177 S CB 1.950 65.287 63.200 0.228 0.000 1.186 177 S HN 0.577 nan 8.310 nan 0.000 0.499 178 K N -0.256 120.246 120.400 0.169 0.000 2.090 178 K HA 0.639 4.959 4.320 0.000 0.000 0.249 178 K C 0.670 177.357 176.600 0.145 0.000 0.995 178 K CA 0.211 56.574 56.287 0.127 0.000 0.914 178 K CB 0.889 33.406 32.500 0.028 0.000 1.057 178 K HN 2.108 nan 8.250 nan 0.000 0.462 179 A N 1.431 124.309 122.820 0.096 0.000 2.816 179 A HA -0.157 4.163 4.320 0.000 0.000 0.270 179 A C 0.941 178.585 177.584 0.100 0.000 1.413 179 A CA 1.166 53.238 52.037 0.058 0.000 0.866 179 A CB -2.647 16.363 19.000 0.017 0.000 1.032 179 A HN 1.048 nan 8.150 nan 0.000 0.642 180 W N 0.304 121.533 121.300 -0.118 0.000 2.350 180 W HA -0.109 4.551 4.660 0.000 0.000 0.289 180 W C 0.566 176.976 176.519 -0.181 0.000 1.215 180 W CA 1.397 58.565 57.345 -0.294 0.000 1.236 180 W CB 0.057 29.020 29.460 -0.828 0.000 1.130 180 W HN 0.681 nan 8.180 nan 0.000 0.541 181 D N 0.741 121.095 120.400 -0.077 0.000 2.393 181 D HA -0.009 4.631 4.640 0.000 0.000 0.232 181 D C -0.302 175.938 176.300 -0.101 0.000 1.192 181 D CA 0.381 54.316 54.000 -0.108 0.000 0.882 181 D CB -0.462 40.363 40.800 0.042 0.000 1.038 181 D HN 0.067 nan 8.370 nan 0.000 0.499 182 N N 3.370 121.910 118.700 -0.266 0.000 2.517 182 N HA 0.052 4.792 4.740 0.000 0.000 0.285 182 N C 0.562 175.803 175.510 -0.448 0.000 1.528 182 N CA -0.447 52.316 53.050 -0.479 0.000 0.892 182 N CB 0.118 37.952 38.487 -1.088 0.000 1.356 182 N HN 0.137 nan 8.380 nan 0.000 0.495 183 R N 0.026 120.333 120.500 -0.323 0.000 2.280 183 R HA -0.122 4.218 4.340 0.000 0.000 0.207 183 R C 1.445 177.485 176.300 -0.435 0.000 1.043 183 R CA 0.390 56.331 56.100 -0.265 0.000 1.006 183 R CB -0.981 29.265 30.300 -0.089 0.000 0.885 183 R HN 0.557 nan 8.270 nan 0.000 0.467 184 Y N 0.891 120.526 120.300 -1.107 0.000 2.053 184 Y HA -0.231 4.319 4.550 0.000 0.000 0.277 184 Y C 2.292 177.823 175.900 -0.615 0.000 1.159 184 Y CA 2.050 59.222 58.100 -1.546 0.000 1.125 184 Y CB -0.727 36.512 38.460 -2.035 0.000 0.969 184 Y HN 0.068 nan 8.280 nan 0.000 0.492 185 G N -0.107 108.160 108.800 -0.889 0.000 2.408 185 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 185 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 185 G C 1.612 176.243 174.900 -0.448 0.000 1.150 185 G CA 1.223 45.862 45.100 -0.768 0.000 0.776 185 G HN 0.417 nan 8.290 nan 0.000 0.542 186 V N 0.848 120.565 119.914 -0.329 0.000 2.233 186 V HA -0.160 3.960 4.120 0.000 0.000 0.247 186 V C 2.722 178.783 176.094 -0.055 0.000 1.050 186 V CA 1.648 63.852 62.300 -0.160 0.000 1.010 186 V CB -0.570 31.170 31.823 -0.139 0.000 0.637 186 V HN 0.345 nan 8.190 nan 0.000 0.444 187 L N -1.108 120.100 121.223 -0.026 0.000 2.046 187 L HA -0.255 4.085 4.340 0.000 0.000 0.208 187 L C 2.487 179.458 176.870 0.169 0.000 1.077 187 L CA 2.310 57.237 54.840 0.145 0.000 0.747 187 L CB -0.253 41.942 42.059 0.227 0.000 0.896 187 L HN 0.412 nan 8.230 nan 0.000 0.432 188 M N -0.954 118.625 119.600 -0.034 0.000 2.080 188 M HA -0.226 4.254 4.480 0.000 0.000 0.260 188 M C 1.988 178.176 176.300 -0.185 0.000 1.068 188 M CA 1.866 56.997 55.300 -0.282 0.000 1.109 188 M CB -0.210 31.917 32.600 -0.790 0.000 1.342 188 M HN 0.020 nan 8.290 nan 0.000 0.405 189 V N -0.795 119.012 119.914 -0.178 0.000 2.343 189 V HA -0.249 3.871 4.120 0.000 0.000 0.247 189 V C 2.500 178.549 176.094 -0.074 0.000 1.051 189 V CA 2.090 64.316 62.300 -0.123 0.000 1.036 189 V CB -0.754 31.000 31.823 -0.116 0.000 0.654 189 V HN 0.703 nan 8.190 nan 0.000 0.451 190 S N -0.649 115.032 115.700 -0.032 0.000 2.370 190 S HA -0.227 4.243 4.470 0.000 0.000 0.226 190 S C 1.994 176.563 174.600 -0.052 0.000 1.033 190 S CA 1.674 59.857 58.200 -0.029 0.000 1.011 190 S CB -0.274 62.953 63.200 0.046 0.000 0.852 190 S HN 0.633 nan 8.310 nan 0.000 0.457 191 E N 0.968 121.173 120.200 0.008 0.000 2.150 191 E HA -0.050 4.301 4.350 0.000 0.000 0.193 191 E C 2.119 178.689 176.600 -0.050 0.000 0.985 191 E CA 0.552 56.959 56.400 0.013 0.000 0.814 191 E CB -0.502 29.288 29.700 0.151 0.000 0.752 191 E HN 0.486 nan 8.360 nan 0.000 0.466 192 L N 0.509 121.691 121.223 -0.067 0.000 2.046 192 L HA -0.170 4.170 4.340 0.000 0.000 0.208 192 L C 2.347 179.156 176.870 -0.101 0.000 1.077 192 L CA 1.348 56.137 54.840 -0.084 0.000 0.747 192 L CB -0.438 41.563 42.059 -0.096 0.000 0.896 192 L HN 0.053 nan 8.230 nan 0.000 0.432 193 A N -0.490 122.260 122.820 -0.118 0.000 1.908 193 A HA -0.301 4.019 4.320 0.000 0.000 0.218 193 A C 2.171 179.601 177.584 -0.257 0.000 1.181 193 A CA 2.090 54.048 52.037 -0.132 0.000 0.627 193 A CB -0.564 18.373 19.000 -0.105 0.000 0.818 193 A HN 0.553 nan 8.150 nan 0.000 0.445 194 E N -0.598 119.357 120.200 -0.410 0.000 2.046 194 E HA -0.039 4.312 4.350 0.000 0.000 0.190 194 E C 2.234 178.689 176.600 -0.242 0.000 0.982 194 E CA 0.786 56.827 56.400 -0.598 0.000 0.800 194 E CB -0.219 29.201 29.700 -0.466 0.000 0.756 194 E HN 0.545 nan 8.360 nan 0.000 0.449 195 A N 0.540 123.278 122.820 -0.137 0.000 1.940 195 A HA -0.151 4.170 4.320 0.000 0.000 0.219 195 A C 1.868 179.425 177.584 -0.046 0.000 1.176 195 A CA 1.030 53.029 52.037 -0.064 0.000 0.631 195 A CB -0.253 18.723 19.000 -0.040 0.000 0.814 195 A HN 0.245 nan 8.150 nan 0.000 0.446 196 L N -0.575 120.615 121.223 -0.055 0.000 2.591 196 L HA 0.146 4.486 4.340 0.000 0.000 0.228 196 L C 2.335 179.201 176.870 -0.007 0.000 1.133 196 L CA 1.054 55.876 54.840 -0.030 0.000 0.880 196 L CB -0.703 41.334 42.059 -0.037 0.000 1.033 196 L HN 0.372 nan 8.230 nan 0.000 0.450 197 S N 0.030 115.735 115.700 0.009 0.000 2.369 197 S HA -0.232 4.238 4.470 0.000 0.000 0.225 197 S C 2.056 176.686 174.600 0.049 0.000 1.043 197 S CA 1.944 60.195 58.200 0.085 0.000 1.074 197 S CB -0.379 62.951 63.200 0.218 0.000 0.962 197 S HN 0.556 nan 8.310 nan 0.000 0.433 198 G N 1.716 110.537 108.800 0.035 0.000 2.422 198 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 198 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 198 G C 0.555 175.462 174.900 0.012 0.000 1.140 198 G CA 0.173 45.286 45.100 0.022 0.000 0.775 198 G HN 0.473 nan 8.290 nan 0.000 0.545 199 Q N 0.617 120.421 119.800 0.007 0.000 2.479 199 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 199 Q C -0.044 175.958 176.000 0.002 0.000 1.071 199 Q CA 0.622 56.427 55.803 0.003 0.000 0.935 199 Q CB 0.437 29.174 28.738 -0.002 0.000 1.295 199 Q HN 0.638 nan 8.270 nan 0.000 0.476 200 K N 0.415 120.817 120.400 0.003 0.000 2.443 200 K HA 0.683 5.003 4.320 0.000 0.000 0.252 200 K C -0.946 175.657 176.600 0.004 0.000 0.933 200 K CA -0.621 55.668 56.287 0.004 0.000 0.792 200 K CB 1.189 33.693 32.500 0.007 0.000 1.185 200 K HN 0.320 nan 8.250 nan 0.000 0.425 201 L N 1.255 122.480 121.223 0.003 0.000 2.322 201 L HA 0.497 4.838 4.340 0.000 0.000 0.269 201 L C 1.314 178.188 176.870 0.007 0.000 1.012 201 L CA -0.953 53.889 54.840 0.004 0.000 0.815 201 L CB 1.735 43.794 42.059 -0.001 0.000 1.295 201 L HN 1.024 nan 8.230 nan 0.000 0.438 202 G N 0.247 109.051 108.800 0.007 0.000 2.848 202 G HA2 -0.037 3.923 3.960 0.000 0.000 0.208 202 G HA3 -0.037 3.923 3.960 0.000 0.000 0.208 202 G C 0.193 175.096 174.900 0.004 0.000 1.152 202 G CA 0.044 45.147 45.100 0.004 0.000 0.789 202 G HN 0.769 nan 8.290 nan 0.000 0.531 203 N N -1.493 117.213 118.700 0.009 0.000 2.312 203 N HA 0.442 5.183 4.740 0.000 0.000 0.296 203 N C -1.074 174.457 175.510 0.036 0.000 1.193 203 N CA -1.041 52.021 53.050 0.020 0.000 0.773 203 N CB 1.490 39.985 38.487 0.012 0.000 1.435 203 N HN -0.152 nan 8.380 nan 0.000 0.484 204 E N 0.674 120.916 120.200 0.071 0.000 2.070 204 E HA 0.221 4.571 4.350 0.000 0.000 0.282 204 E C -1.398 175.273 176.600 0.119 0.000 1.104 204 E CA -0.463 55.995 56.400 0.096 0.000 0.876 204 E CB 0.163 29.971 29.700 0.180 0.000 1.055 204 E HN 0.568 nan 8.360 nan 0.000 0.401 205 L N 6.329 127.550 121.223 -0.002 0.000 2.260 205 L HA 0.321 4.661 4.340 0.000 0.000 0.289 205 L C -1.545 175.260 176.870 -0.108 0.000 1.057 205 L CA -0.245 54.597 54.840 0.003 0.000 0.811 205 L CB 0.119 42.158 42.059 -0.034 0.000 1.184 205 L HN 0.465 nan 8.230 nan 0.000 0.429 206 Y N 6.137 126.385 120.300 -0.087 0.000 2.342 206 Y HA 0.518 5.069 4.550 0.000 0.000 0.338 206 Y C -0.237 175.660 175.900 -0.004 0.000 0.965 206 Y CA -0.511 57.508 58.100 -0.134 0.000 1.159 206 Y CB 1.275 39.573 38.460 -0.271 0.000 1.157 206 Y HN 0.436 nan 8.280 nan 0.000 0.486 207 L N 3.962 125.273 121.223 0.145 0.000 2.406 207 L HA 0.837 5.177 4.340 0.000 0.000 0.270 207 L C -0.189 176.792 176.870 0.185 0.000 0.982 207 L CA 0.066 54.992 54.840 0.144 0.000 0.843 207 L CB 1.107 43.173 42.059 0.013 0.000 1.225 207 L HN 0.843 nan 8.230 nan 0.000 0.412 208 G N 1.963 110.909 108.800 0.244 0.000 2.529 208 G HA2 0.367 4.328 3.960 0.000 0.000 0.238 208 G HA3 0.367 4.328 3.960 0.000 0.000 0.238 208 G C -1.753 172.965 174.900 -0.304 0.000 1.207 208 G CA -0.222 44.750 45.100 -0.213 0.000 0.928 208 G HN 0.416 nan 8.290 nan 0.000 0.495 209 S N -0.231 115.022 115.700 -0.744 0.000 2.572 209 S HA 0.571 5.041 4.470 0.000 0.000 0.274 209 S C -0.888 173.550 174.600 -0.270 0.000 1.150 209 S CA -0.750 57.264 58.200 -0.309 0.000 0.944 209 S CB 1.186 64.268 63.200 -0.197 0.000 1.071 209 S HN 0.552 nan 8.310 nan 0.000 0.479 210 N N 1.280 120.034 118.700 0.089 0.000 2.347 210 N HA 0.377 5.117 4.740 0.000 0.000 0.253 210 N C -0.579 175.005 175.510 0.123 0.000 1.274 210 N CA -0.215 52.959 53.050 0.206 0.000 0.941 210 N CB 1.004 39.648 38.487 0.261 0.000 1.200 210 N HN 0.400 nan 8.380 nan 0.000 0.514 211 V N 0.580 120.567 119.914 0.122 0.000 2.769 211 V HA 0.166 4.286 4.120 0.000 0.000 0.312 211 V C -0.100 176.030 176.094 0.060 0.000 1.058 211 V CA -0.362 61.986 62.300 0.080 0.000 0.952 211 V CB 1.128 32.991 31.823 0.067 0.000 1.019 211 V HN 0.716 nan 8.190 nan 0.000 0.445 212 Q N 1.863 121.687 119.800 0.039 0.000 2.435 212 Q HA -0.232 4.108 4.340 0.000 0.000 0.312 212 Q C 1.129 177.108 176.000 -0.034 0.000 1.333 212 Q CA 0.969 56.779 55.803 0.011 0.000 0.883 212 Q CB -0.574 28.175 28.738 0.018 0.000 1.170 212 Q HN 0.799 nan 8.270 nan 0.000 0.443 213 E N 0.940 121.065 120.200 -0.125 0.000 2.112 213 E HA -0.156 4.195 4.350 0.000 0.000 0.190 213 E C 1.092 177.555 176.600 -0.227 0.000 0.979 213 E CA 0.910 57.150 56.400 -0.267 0.000 0.814 213 E CB 0.323 29.579 29.700 -0.740 0.000 0.762 213 E HN 0.454 nan 8.360 nan 0.000 0.460 214 E N 0.404 120.483 120.200 -0.202 0.000 2.338 214 E HA -0.087 4.263 4.350 0.000 0.000 0.197 214 E C 1.781 178.356 176.600 -0.042 0.000 1.007 214 E CA 0.948 57.279 56.400 -0.115 0.000 0.849 214 E CB 0.269 29.897 29.700 -0.120 0.000 0.774 214 E HN 0.259 nan 8.360 nan 0.000 0.506 215 V N -3.582 116.314 119.914 -0.030 0.000 3.271 215 V HA 0.589 4.709 4.120 0.000 0.000 0.327 215 V C 0.874 176.975 176.094 0.011 0.000 1.389 215 V CA 0.239 62.540 62.300 0.002 0.000 1.156 215 V CB 0.276 32.105 31.823 0.010 0.000 1.103 215 V HN 0.129 nan 8.190 nan 0.000 0.453 216 G N 0.886 109.691 108.800 0.008 0.000 2.192 216 G HA2 -0.083 3.877 3.960 0.000 0.000 0.152 216 G HA3 -0.083 3.877 3.960 0.000 0.000 0.152 216 G C 0.056 174.995 174.900 0.064 0.000 1.057 216 G CA -0.363 44.758 45.100 0.034 0.000 0.748 216 G HN 1.034 nan 8.290 nan 0.000 0.488 217 L N -1.533 119.703 121.223 0.021 0.000 3.717 217 L HA -0.288 4.052 4.340 0.000 0.000 0.414 217 L C 2.275 179.216 176.870 0.117 0.000 1.228 217 L CA 1.096 55.949 54.840 0.021 0.000 0.918 217 L CB -1.585 40.473 42.059 -0.002 0.000 1.865 217 L HN 0.487 nan 8.230 nan 0.000 0.922 218 R N 0.861 121.423 120.500 0.103 0.000 2.066 218 R HA -0.058 4.282 4.340 0.000 0.000 0.232 218 R C 2.213 178.591 176.300 0.130 0.000 1.131 218 R CA 1.574 57.755 56.100 0.134 0.000 0.955 218 R CB -0.281 30.042 30.300 0.038 0.000 0.851 218 R HN 0.591 nan 8.270 nan 0.000 0.432 219 G N 0.899 109.749 108.800 0.084 0.000 2.471 219 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 219 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 219 G C 1.549 176.498 174.900 0.081 0.000 1.125 219 G CA 0.720 45.876 45.100 0.093 0.000 0.775 219 G HN 0.389 nan 8.290 nan 0.000 0.548 220 A N 0.379 123.221 122.820 0.036 0.000 1.930 220 A HA -0.053 4.267 4.320 0.000 0.000 0.217 220 A C 2.083 179.549 177.584 -0.196 0.000 1.175 220 A CA 1.465 53.444 52.037 -0.097 0.000 0.627 220 A CB -0.660 18.255 19.000 -0.141 0.000 0.815 220 A HN 0.469 nan 8.150 nan 0.000 0.443 221 H N 0.148 119.153 119.070 -0.109 0.000 2.290 221 H HA -0.135 4.421 4.556 0.000 0.000 0.298 221 H C 2.588 177.827 175.328 -0.147 0.000 1.087 221 H CA 2.362 58.335 56.048 -0.125 0.000 1.291 221 H CB -0.502 29.206 29.762 -0.091 0.000 1.369 221 H HN 0.711 nan 8.280 nan 0.000 0.492 222 T N -1.176 113.386 114.554 0.013 0.000 2.894 222 T HA -0.098 4.252 4.350 0.000 0.000 0.258 222 T C 2.456 177.044 174.700 -0.187 0.000 1.043 222 T CA 1.229 63.287 62.100 -0.070 0.000 1.141 222 T CB -0.461 68.387 68.868 -0.033 0.000 0.873 222 T HN 0.383 nan 8.240 nan 0.000 0.449 223 S N 1.916 117.523 115.700 -0.154 0.000 2.345 223 S HA -0.157 4.313 4.470 0.000 0.000 0.220 223 S C 2.217 176.575 174.600 -0.403 0.000 1.031 223 S CA 1.649 59.679 58.200 -0.284 0.000 0.996 223 S CB -1.688 61.474 63.200 -0.063 0.000 0.882 223 S HN 0.550 nan 8.310 nan 0.000 0.445 224 T N 2.281 116.639 114.554 -0.327 0.000 2.665 224 T HA -0.132 4.218 4.350 0.000 0.000 0.268 224 T C 2.018 176.543 174.700 -0.292 0.000 1.035 224 T CA 2.141 64.037 62.100 -0.342 0.000 1.151 224 T CB -1.344 67.274 68.868 -0.417 0.000 0.862 224 T HN 0.604 nan 8.240 nan 0.000 0.438 225 T N 1.445 115.841 114.554 -0.263 0.000 2.746 225 T HA -0.092 4.258 4.350 0.000 0.000 0.267 225 T C 1.969 176.494 174.700 -0.292 0.000 1.039 225 T CA 1.387 63.352 62.100 -0.224 0.000 1.142 225 T CB -0.196 68.573 68.868 -0.165 0.000 0.866 225 T HN 0.418 nan 8.240 nan 0.000 0.444 226 K N 0.259 120.383 120.400 -0.459 0.000 2.026 226 K HA -0.023 4.298 4.320 0.000 0.000 0.208 226 K C 1.407 177.661 176.600 -0.578 0.000 1.048 226 K CA 1.432 57.344 56.287 -0.624 0.000 0.929 226 K CB -0.178 31.721 32.500 -1.002 0.000 0.713 226 K HN 0.411 nan 8.250 nan 0.000 0.439 227 F N 0.524 120.303 119.950 -0.284 0.000 2.727 227 F HA 0.103 4.630 4.527 0.000 0.000 0.302 227 F C 0.020 175.540 175.800 -0.468 0.000 1.097 227 F CA -0.433 57.293 58.000 -0.456 0.000 1.330 227 F CB 0.219 38.778 39.000 -0.734 0.000 1.084 227 F HN 0.081 nan 8.300 nan 0.000 0.578 228 D N 1.968 122.248 120.400 -0.198 0.000 2.886 228 D HA -0.158 4.482 4.640 0.000 0.000 0.221 228 D C -2.344 173.865 176.300 -0.152 0.000 1.227 228 D CA -0.117 53.790 54.000 -0.154 0.000 0.746 228 D CB -0.070 40.665 40.800 -0.108 0.000 0.935 228 D HN 0.133 nan 8.370 nan 0.000 0.399 229 P HA 0.155 nan 4.420 nan 0.000 0.278 229 P C 0.383 177.663 177.300 -0.033 0.000 1.258 229 P CA -0.236 62.807 63.100 -0.096 0.000 0.811 229 P CB 0.839 32.511 31.700 -0.047 0.000 1.063 230 E N -0.723 119.473 120.200 -0.006 0.000 2.216 230 E HA 0.131 4.481 4.350 0.000 0.000 0.192 230 E C -0.053 176.568 176.600 0.034 0.000 0.973 230 E CA 0.515 56.920 56.400 0.009 0.000 0.851 230 E CB 0.472 30.170 29.700 -0.004 0.000 0.804 230 E HN 0.136 nan 8.360 nan 0.000 0.477 231 V N 0.848 120.790 119.914 0.046 0.000 2.841 231 V HA 0.346 4.466 4.120 0.000 0.000 0.310 231 V C -1.465 174.718 176.094 0.147 0.000 1.090 231 V CA -0.851 61.491 62.300 0.070 0.000 0.930 231 V CB 2.198 34.015 31.823 -0.011 0.000 1.014 231 V HN 0.089 nan 8.190 nan 0.000 0.425 232 F N 5.408 125.356 119.950 -0.003 0.000 2.529 232 F HA 0.784 5.312 4.527 0.000 0.000 0.320 232 F C -1.577 174.214 175.800 -0.014 0.000 1.118 232 F CA -0.788 57.206 58.000 -0.010 0.000 0.915 232 F CB 1.600 40.593 39.000 -0.010 0.000 1.161 232 F HN 0.304 nan 8.300 nan 0.000 0.445 233 L N 6.009 126.705 121.223 -0.878 0.000 2.316 233 L HA 0.617 4.957 4.340 0.000 0.000 0.280 233 L C -0.105 176.060 176.870 -1.176 0.000 1.006 233 L CA -0.764 53.587 54.840 -0.815 0.000 0.836 233 L CB 0.998 42.821 42.059 -0.393 0.000 1.221 233 L HN 0.745 nan 8.230 nan 0.000 0.418 234 A N 3.840 126.045 122.820 -1.025 0.000 2.354 234 A HA 0.686 5.006 4.320 0.000 0.000 0.269 234 A C -0.423 177.010 177.584 -0.252 0.000 1.109 234 A CA -0.356 51.391 52.037 -0.483 0.000 0.800 234 A CB 0.614 19.522 19.000 -0.153 0.000 1.045 234 A HN 0.411 nan 8.150 nan 0.000 0.489 235 V N 3.714 123.536 119.914 -0.154 0.000 2.325 235 V HA 0.438 4.558 4.120 0.000 0.000 0.280 235 V C -0.761 175.292 176.094 -0.068 0.000 1.016 235 V CA -0.383 61.827 62.300 -0.149 0.000 0.818 235 V CB 0.905 32.550 31.823 -0.295 0.000 1.019 235 V HN 0.987 nan 8.190 nan 0.000 0.434 236 D N 2.500 122.954 120.400 0.091 0.000 2.570 236 D HA 0.601 5.242 4.640 0.000 0.000 0.244 236 D C -0.809 175.533 176.300 0.069 0.000 1.178 236 D CA -0.200 53.863 54.000 0.106 0.000 0.881 236 D CB 2.516 43.378 40.800 0.104 0.000 1.453 236 D HN 0.676 nan 8.370 nan 0.000 0.447 237 C N 0.365 119.596 119.300 -0.116 0.000 2.486 237 C HA 0.983 5.443 4.460 0.000 0.000 0.348 237 C C -0.234 174.629 174.990 -0.212 0.000 1.203 237 C CA -0.230 58.564 59.018 -0.373 0.000 1.911 237 C CB 0.932 28.269 27.740 -0.672 0.000 2.340 237 C HN 0.417 nan 8.230 nan 0.000 0.511 238 S N 1.461 117.006 115.700 -0.259 0.000 2.632 238 S HA 0.737 5.207 4.470 0.000 0.000 0.289 238 S C -2.980 171.559 174.600 -0.103 0.000 1.115 238 S CA -0.530 57.562 58.200 -0.180 0.000 0.889 238 S CB 1.955 64.977 63.200 -0.298 0.000 1.116 238 S HN 0.760 nan 8.310 nan 0.000 0.486 239 P HA 0.256 nan 4.420 nan 0.000 0.268 239 P C -1.383 175.998 177.300 0.136 0.000 1.204 239 P CA -0.074 63.074 63.100 0.080 0.000 0.768 239 P CB 0.233 31.999 31.700 0.110 0.000 0.842 240 A N 2.916 125.777 122.820 0.069 0.000 2.301 240 A HA 0.555 4.875 4.320 0.000 0.000 0.298 240 A C 1.284 178.935 177.584 0.112 0.000 1.185 240 A CA 0.004 52.086 52.037 0.076 0.000 0.830 240 A CB 0.200 19.183 19.000 -0.028 0.000 1.112 240 A HN 0.629 nan 8.150 nan 0.000 0.508 241 G N 1.060 109.949 108.800 0.147 0.000 3.159 241 G HA2 0.150 4.110 3.960 0.000 0.000 0.232 241 G HA3 0.150 4.110 3.960 0.000 0.000 0.232 241 G C 0.570 175.533 174.900 0.105 0.000 1.116 241 G CA 0.798 46.005 45.100 0.177 0.000 0.767 241 G HN 0.776 nan 8.290 nan 0.000 0.547 242 D N 0.797 121.219 120.400 0.037 0.000 2.133 242 D HA -0.160 4.480 4.640 0.000 0.000 0.195 242 D C 2.048 178.325 176.300 -0.038 0.000 0.997 242 D CA 0.930 54.934 54.000 0.007 0.000 0.840 242 D CB -0.673 40.122 40.800 -0.007 0.000 0.947 242 D HN 0.102 nan 8.370 nan 0.000 0.452 243 V N -1.052 118.773 119.914 -0.149 0.000 3.217 243 V HA -0.078 4.042 4.120 0.000 0.000 0.264 243 V C 0.569 176.476 176.094 -0.312 0.000 1.135 243 V CA 0.891 63.031 62.300 -0.267 0.000 1.142 243 V CB -0.546 31.049 31.823 -0.380 0.000 0.754 243 V HN 0.279 nan 8.190 nan 0.000 0.484 244 Y N -0.756 119.590 120.300 0.078 0.000 2.696 244 Y HA 0.467 5.017 4.550 0.000 0.000 0.260 244 Y C 1.680 177.611 175.900 0.052 0.000 1.165 244 Y CA 0.160 58.303 58.100 0.072 0.000 1.189 244 Y CB 0.589 39.098 38.460 0.083 0.000 1.180 244 Y HN 0.217 nan 8.280 nan 0.000 0.538 245 G N 0.406 109.290 108.800 0.141 0.000 2.175 245 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 245 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 245 G C 0.741 175.698 174.900 0.094 0.000 0.979 245 G CA 0.218 45.377 45.100 0.099 0.000 0.663 245 G HN 0.691 nan 8.290 nan 0.000 0.533 246 G N -0.900 107.973 108.800 0.121 0.000 2.532 246 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 246 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 246 G C 0.155 175.103 174.900 0.081 0.000 1.349 246 G CA 0.185 45.341 45.100 0.094 0.000 1.038 246 G HN 1.009 nan 8.290 nan 0.000 0.518 247 Q N -1.738 118.096 119.800 0.058 0.000 2.214 247 Q HA 0.566 4.906 4.340 0.000 0.000 0.251 247 Q C -0.140 175.949 176.000 0.149 0.000 0.936 247 Q CA -0.399 55.447 55.803 0.073 0.000 0.894 247 Q CB 1.687 30.449 28.738 0.039 0.000 1.252 247 Q HN 1.731 nan 8.270 nan 0.000 0.448 248 G N 1.521 110.455 108.800 0.224 0.000 3.035 248 G HA2 -0.148 3.813 3.960 0.000 0.000 0.674 248 G HA3 -0.148 3.813 3.960 0.000 0.000 0.674 248 G C -1.255 173.727 174.900 0.137 0.000 1.159 248 G CA -0.366 44.914 45.100 0.301 0.000 1.098 248 G HN 0.646 nan 8.290 nan 0.000 0.473 249 K N 2.602 123.057 120.400 0.091 0.000 2.339 249 K HA 0.621 4.941 4.320 0.000 0.000 0.264 249 K C 0.747 177.356 176.600 0.015 0.000 0.986 249 K CA -1.147 55.163 56.287 0.039 0.000 0.866 249 K CB 0.660 33.181 32.500 0.036 0.000 1.103 249 K HN 0.367 nan 8.250 nan 0.000 0.441 250 I N 4.003 124.569 120.570 -0.007 0.000 2.906 250 I HA -0.078 4.092 4.170 0.000 0.000 0.301 250 I C 1.334 177.448 176.117 -0.005 0.000 1.221 250 I CA 2.047 63.341 61.300 -0.010 0.000 1.435 250 I CB 0.493 38.472 38.000 -0.036 0.000 1.345 250 I HN 0.996 nan 8.210 nan 0.000 0.558 251 G N 4.247 113.051 108.800 0.007 0.000 2.176 251 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 251 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 251 G C 0.613 175.513 174.900 0.001 0.000 0.979 251 G CA 0.224 45.328 45.100 0.005 0.000 0.641 251 G HN 0.581 nan 8.290 nan 0.000 0.530 252 D N 0.836 121.238 120.400 0.002 0.000 2.388 252 D HA 0.489 5.130 4.640 0.000 0.000 0.221 252 D C 1.446 177.739 176.300 -0.012 0.000 1.133 252 D CA 1.694 55.690 54.000 -0.007 0.000 0.831 252 D CB 0.088 40.891 40.800 0.005 0.000 0.962 252 D HN 1.448 nan 8.370 nan 0.000 0.502 253 G N -0.188 108.611 108.800 -0.000 0.000 2.627 253 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 253 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 253 G C 0.087 174.987 174.900 -0.001 0.000 1.331 253 G CA -0.376 44.725 45.100 0.000 0.000 0.891 253 G HN 0.176 nan 8.290 nan 0.000 0.539 254 T N -0.128 114.424 114.554 -0.004 0.000 2.868 254 T HA 0.564 4.915 4.350 0.000 0.000 0.292 254 T C 0.788 175.482 174.700 -0.010 0.000 1.028 254 T CA -0.155 61.940 62.100 -0.008 0.000 1.059 254 T CB 0.047 68.932 68.868 0.027 0.000 0.991 254 T HN 0.739 nan 8.240 nan 0.000 0.531 255 L N 4.282 125.486 121.223 -0.031 0.000 2.292 255 L HA 0.456 4.796 4.340 0.000 0.000 0.284 255 L C 0.047 176.929 176.870 0.019 0.000 1.065 255 L CA -0.992 53.836 54.840 -0.021 0.000 0.806 255 L CB 1.059 43.019 42.059 -0.166 0.000 1.175 255 L HN 0.484 nan 8.230 nan 0.000 0.431 256 I N 4.017 124.606 120.570 0.031 0.000 2.282 256 I HA 0.177 4.347 4.170 0.000 0.000 0.290 256 I C 0.487 176.707 176.117 0.172 0.000 1.090 256 I CA 0.013 61.323 61.300 0.016 0.000 1.231 256 I CB 0.601 38.455 38.000 -0.243 0.000 1.434 256 I HN 0.678 nan 8.210 nan 0.000 0.487 257 R N 6.333 126.911 120.500 0.129 0.000 2.419 257 R HA 0.131 4.471 4.340 0.000 0.000 0.305 257 R C 0.791 177.168 176.300 0.129 0.000 1.242 257 R CA -0.294 55.859 56.100 0.088 0.000 1.105 257 R CB 0.060 30.400 30.300 0.067 0.000 1.116 257 R HN 0.498 nan 8.270 nan 0.000 0.523 258 F N 2.485 122.590 119.950 0.257 0.000 2.456 258 F HA 0.147 4.674 4.527 0.000 0.000 0.298 258 F C -0.271 175.689 175.800 0.267 0.000 1.104 258 F CA -0.402 57.745 58.000 0.245 0.000 1.435 258 F CB -0.166 38.995 39.000 0.267 0.000 1.078 258 F HN 0.305 nan 8.300 nan 0.000 0.546 259 Y N 1.510 121.694 120.300 -0.195 0.000 2.482 259 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 259 Y C -1.860 173.978 175.900 -0.103 0.000 1.091 259 Y CA -1.974 56.089 58.100 -0.062 0.000 1.027 259 Y CB 1.278 39.769 38.460 0.051 0.000 1.306 259 Y HN 0.217 nan 8.280 nan 0.000 0.446 260 D N 4.528 124.455 120.400 -0.789 0.000 2.579 260 D HA 0.467 5.107 4.640 0.000 0.000 0.257 260 D C -2.782 172.915 176.300 -1.006 0.000 1.176 260 D CA -2.235 51.330 54.000 -0.726 0.000 0.914 260 D CB 2.084 42.748 40.800 -0.226 0.000 1.431 260 D HN 0.202 nan 8.370 nan 0.000 0.454 261 P HA 0.094 nan 4.420 nan 0.000 0.226 261 P C 0.930 178.151 177.300 -0.130 0.000 1.146 261 P CA 1.315 64.287 63.100 -0.213 0.000 0.773 261 P CB 0.191 31.878 31.700 -0.021 0.000 0.772 262 G N -3.069 105.655 108.800 -0.126 0.000 3.274 262 G HA2 0.042 4.002 3.960 0.000 0.000 0.250 262 G HA3 0.042 4.002 3.960 0.000 0.000 0.250 262 G C -0.194 174.759 174.900 0.088 0.000 1.024 262 G CA 0.217 45.322 45.100 0.008 0.000 0.840 262 G HN 0.276 nan 8.290 nan 0.000 0.522 263 H N -0.200 118.763 119.070 -0.180 0.000 3.086 263 H HA 0.400 4.957 4.556 0.000 0.000 0.353 263 H C -1.819 173.376 175.328 -0.223 0.000 1.134 263 H CA -0.465 55.439 56.048 -0.240 0.000 1.248 263 H CB 1.801 31.404 29.762 -0.265 0.000 1.878 263 H HN -0.105 nan 8.280 nan 0.000 0.527 264 L N 5.187 125.936 121.223 -0.790 0.000 2.313 264 L HA 0.214 4.554 4.340 0.000 0.000 0.283 264 L C -0.125 176.401 176.870 -0.573 0.000 1.013 264 L CA -1.183 53.400 54.840 -0.428 0.000 0.816 264 L CB 1.750 43.718 42.059 -0.151 0.000 1.236 264 L HN 0.371 nan 8.230 nan 0.000 0.419 265 L N 5.196 126.351 121.223 -0.113 0.000 2.456 265 L HA 0.254 4.594 4.340 0.000 0.000 0.277 265 L C -0.175 176.739 176.870 0.073 0.000 1.124 265 L CA 0.396 55.279 54.840 0.071 0.000 0.880 265 L CB 0.106 42.300 42.059 0.224 0.000 1.192 265 L HN 0.383 nan 8.230 nan 0.000 0.463 266 L N 7.584 128.846 121.223 0.065 0.000 2.452 266 L HA 0.196 4.536 4.340 0.000 0.000 0.267 266 L C -1.083 175.862 176.870 0.124 0.000 1.188 266 L CA -1.390 53.507 54.840 0.095 0.000 0.821 266 L CB -0.085 42.051 42.059 0.127 0.000 1.102 266 L HN 0.498 nan 8.230 nan 0.000 0.470 267 P HA -0.133 nan 4.420 nan 0.000 0.215 267 P C 1.428 178.799 177.300 0.119 0.000 1.153 267 P CA 1.324 64.493 63.100 0.115 0.000 0.853 267 P CB 0.128 31.890 31.700 0.103 0.000 0.788 268 G N -0.412 108.459 108.800 0.119 0.000 2.446 268 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 268 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 268 G C 1.541 176.513 174.900 0.119 0.000 1.168 268 G CA 1.296 46.451 45.100 0.093 0.000 0.771 268 G HN 0.201 nan 8.290 nan 0.000 0.551 269 M N 0.497 120.177 119.600 0.134 0.000 2.200 269 M HA 0.181 4.661 4.480 0.000 0.000 0.265 269 M C 2.272 178.691 176.300 0.199 0.000 1.066 269 M CA 1.592 56.997 55.300 0.175 0.000 1.127 269 M CB -0.269 32.426 32.600 0.158 0.000 1.379 269 M HN 0.212 nan 8.290 nan 0.000 0.420 270 K N -0.170 120.327 120.400 0.162 0.000 2.009 270 K HA -0.212 4.108 4.320 0.000 0.000 0.210 270 K C 1.440 178.114 176.600 0.124 0.000 1.049 270 K CA 2.054 58.428 56.287 0.144 0.000 0.929 270 K CB -0.313 32.277 32.500 0.150 0.000 0.714 270 K HN 0.319 nan 8.250 nan 0.000 0.440 271 D N 0.239 120.719 120.400 0.134 0.000 2.116 271 D HA -0.195 4.445 4.640 0.000 0.000 0.193 271 D C 1.659 178.044 176.300 0.142 0.000 0.998 271 D CA 1.022 55.095 54.000 0.121 0.000 0.836 271 D CB -0.409 40.464 40.800 0.121 0.000 0.951 271 D HN 0.197 nan 8.370 nan 0.000 0.449 272 F N 1.305 121.270 119.950 0.025 0.000 2.095 272 F HA -0.149 4.378 4.527 0.000 0.000 0.298 272 F C 2.162 177.979 175.800 0.029 0.000 1.104 272 F CA 1.136 59.145 58.000 0.014 0.000 1.232 272 F CB -0.490 38.507 39.000 -0.005 0.000 0.987 272 F HN -0.093 nan 8.300 nan 0.000 0.475 273 L N -0.372 120.829 121.223 -0.037 0.000 2.012 273 L HA -0.269 4.072 4.340 0.000 0.000 0.210 273 L C 2.548 179.369 176.870 -0.081 0.000 1.073 273 L CA 1.498 56.310 54.840 -0.048 0.000 0.748 273 L CB -0.886 41.220 42.059 0.079 0.000 0.891 273 L HN 0.208 nan 8.230 nan 0.000 0.431 274 L N -1.151 120.004 121.223 -0.114 0.000 2.056 274 L HA -0.159 4.181 4.340 0.000 0.000 0.207 274 L C 2.644 179.449 176.870 -0.108 0.000 1.078 274 L CA 1.273 56.006 54.840 -0.179 0.000 0.749 274 L CB -0.914 41.096 42.059 -0.082 0.000 0.901 274 L HN 0.266 nan 8.230 nan 0.000 0.433 275 T N -0.835 113.682 114.554 -0.062 0.000 2.635 275 T HA -0.208 4.143 4.350 0.000 0.000 0.267 275 T C 1.896 176.547 174.700 -0.083 0.000 1.040 275 T CA 2.150 64.225 62.100 -0.043 0.000 1.156 275 T CB -0.366 68.504 68.868 0.003 0.000 0.863 275 T HN 0.359 nan 8.240 nan 0.000 0.430 276 T N 1.954 116.399 114.554 -0.181 0.000 2.737 276 T HA 0.032 4.382 4.350 0.000 0.000 0.265 276 T C 2.434 177.142 174.700 0.014 0.000 1.038 276 T CA 1.088 63.099 62.100 -0.148 0.000 1.144 276 T CB -0.621 68.018 68.868 -0.382 0.000 0.866 276 T HN 0.426 nan 8.240 nan 0.000 0.434 277 A N 1.403 124.222 122.820 -0.001 0.000 1.940 277 A HA -0.173 4.147 4.320 0.000 0.000 0.219 277 A C 2.215 179.751 177.584 -0.080 0.000 1.176 277 A CA 2.056 53.955 52.037 -0.230 0.000 0.631 277 A CB -0.599 17.977 19.000 -0.707 0.000 0.814 277 A HN 0.466 nan 8.150 nan 0.000 0.446 278 E N 0.126 120.305 120.200 -0.035 0.000 2.028 278 E HA -0.158 4.192 4.350 0.000 0.000 0.191 278 E C 1.911 178.518 176.600 0.012 0.000 0.988 278 E CA 1.710 58.121 56.400 0.019 0.000 0.799 278 E CB -0.304 29.412 29.700 0.026 0.000 0.755 278 E HN 0.700 nan 8.360 nan 0.000 0.447 279 E N -0.458 119.744 120.200 0.004 0.000 2.118 279 E HA -0.182 4.168 4.350 0.000 0.000 0.195 279 E C 1.551 178.160 176.600 0.014 0.000 0.992 279 E CA 1.158 57.564 56.400 0.009 0.000 0.804 279 E CB -0.159 29.544 29.700 0.004 0.000 0.741 279 E HN 0.328 nan 8.360 nan 0.000 0.458 280 A N 0.033 122.865 122.820 0.019 0.000 2.275 280 A HA 0.341 4.661 4.320 0.000 0.000 0.212 280 A C 1.447 179.044 177.584 0.022 0.000 1.201 280 A CA 0.529 52.585 52.037 0.031 0.000 0.843 280 A CB -0.095 18.945 19.000 0.066 0.000 0.873 280 A HN 0.275 nan 8.150 nan 0.000 0.492 281 G N 0.175 108.982 108.800 0.012 0.000 2.295 281 G HA2 -0.196 3.764 3.960 0.000 0.000 0.287 281 G HA3 -0.196 3.764 3.960 0.000 0.000 0.287 281 G C -0.104 174.794 174.900 -0.003 0.000 1.055 281 G CA 0.237 45.341 45.100 0.007 0.000 0.922 281 G HN 0.309 nan 8.290 nan 0.000 0.503 282 I N 0.095 120.652 120.570 -0.022 0.000 2.371 282 I HA 0.251 4.421 4.170 0.000 0.000 0.290 282 I C 0.857 176.961 176.117 -0.022 0.000 1.028 282 I CA -0.837 60.425 61.300 -0.064 0.000 1.345 282 I CB 1.324 39.163 38.000 -0.270 0.000 1.407 282 I HN 0.238 nan 8.210 nan 0.000 0.501 283 K N 7.863 128.237 120.400 -0.044 0.000 2.312 283 K HA 0.261 4.581 4.320 0.000 0.000 0.287 283 K C -1.189 175.378 176.600 -0.054 0.000 1.062 283 K CA -0.159 56.079 56.287 -0.081 0.000 0.934 283 K CB 0.431 32.893 32.500 -0.062 0.000 1.027 283 K HN 0.536 nan 8.250 nan 0.000 0.478 284 Y N 0.616 120.814 120.300 -0.169 0.000 2.609 284 Y HA 0.391 4.941 4.550 0.000 0.000 0.342 284 Y C -1.676 174.152 175.900 -0.121 0.000 1.058 284 Y CA -1.200 56.782 58.100 -0.198 0.000 1.055 284 Y CB 1.196 39.450 38.460 -0.343 0.000 1.292 284 Y HN 0.559 nan 8.280 nan 0.000 0.476 285 Q N 0.868 120.740 119.800 0.119 0.000 2.315 285 Q HA 0.448 4.788 4.340 0.000 0.000 0.273 285 Q C -2.046 174.093 176.000 0.231 0.000 1.053 285 Q CA -1.011 54.873 55.803 0.136 0.000 0.817 285 Q CB 2.286 31.092 28.738 0.114 0.000 1.326 285 Q HN 0.771 nan 8.270 nan 0.000 0.423 286 Y N 1.417 121.904 120.300 0.312 0.000 2.497 286 Y HA 0.184 4.734 4.550 0.000 0.000 0.334 286 Y C -0.759 175.388 175.900 0.412 0.000 1.199 286 Y CA 0.580 58.928 58.100 0.413 0.000 1.425 286 Y CB 0.572 39.279 38.460 0.412 0.000 1.291 286 Y HN 0.640 nan 8.280 nan 0.000 0.562 287 Y N 2.851 123.347 120.300 0.327 0.000 2.332 287 Y HA 0.336 4.887 4.550 0.000 0.000 0.325 287 Y C -1.146 174.529 175.900 -0.374 0.000 1.054 287 Y CA -1.528 56.596 58.100 0.040 0.000 1.119 287 Y CB 0.929 39.389 38.460 0.001 0.000 1.168 287 Y HN 0.738 nan 8.280 nan 0.000 0.439 288 C N 6.410 125.327 119.300 -0.639 0.000 2.322 288 C HA 0.698 5.159 4.460 0.000 0.000 0.343 288 C C 1.087 175.746 174.990 -0.552 0.000 1.190 288 C CA -0.020 58.613 59.018 -0.642 0.000 1.704 288 C CB -1.757 25.879 27.740 -0.173 0.000 2.293 288 C HN 1.067 nan 8.230 nan 0.000 0.523 289 G N 4.677 113.310 108.800 -0.279 0.000 2.483 289 G HA2 0.294 4.255 3.960 0.000 0.000 0.248 289 G HA3 0.294 4.255 3.960 0.000 0.000 0.248 289 G C 0.364 175.244 174.900 -0.033 0.000 1.248 289 G CA -0.218 44.841 45.100 -0.068 0.000 0.838 289 G HN 0.872 nan 8.290 nan 0.000 0.566 290 K N 0.284 120.686 120.400 0.002 0.000 2.412 290 K HA 0.261 4.582 4.320 0.000 0.000 0.202 290 K C 1.111 177.722 176.600 0.017 0.000 1.102 290 K CA 0.371 56.670 56.287 0.020 0.000 1.027 290 K CB 1.189 33.695 32.500 0.010 0.000 0.931 290 K HN 0.575 nan 8.250 nan 0.000 0.557 291 G N -0.539 108.270 108.800 0.015 0.000 2.685 291 G HA2 0.573 4.534 3.960 0.000 0.000 0.298 291 G HA3 0.573 4.534 3.960 0.000 0.000 0.298 291 G C -0.698 174.197 174.900 -0.008 0.000 1.277 291 G CA -0.812 44.288 45.100 -0.001 0.000 0.986 291 G HN 0.093 nan 8.290 nan 0.000 0.487 292 G N -1.043 107.752 108.800 -0.008 0.000 2.451 292 G HA2 0.584 4.544 3.960 0.000 0.000 0.303 292 G HA3 0.584 4.544 3.960 0.000 0.000 0.303 292 G C 0.202 175.100 174.900 -0.002 0.000 1.166 292 G CA 0.441 45.536 45.100 -0.008 0.000 0.884 292 G HN 0.995 nan 8.290 nan 0.000 0.514 293 T N -2.060 112.491 114.554 -0.005 0.000 2.883 293 T HA 0.355 4.705 4.350 0.000 0.000 0.284 293 T C 0.522 175.236 174.700 0.024 0.000 1.041 293 T CA -0.542 61.564 62.100 0.010 0.000 1.007 293 T CB 1.797 70.666 68.868 0.002 0.000 1.220 293 T HN 0.212 nan 8.240 nan 0.000 0.552 294 D N 0.377 120.822 120.400 0.075 0.000 2.228 294 D HA -0.076 4.564 4.640 0.000 0.000 0.203 294 D C 2.234 178.616 176.300 0.136 0.000 0.988 294 D CA 1.588 55.654 54.000 0.109 0.000 0.864 294 D CB -0.583 40.360 40.800 0.239 0.000 0.928 294 D HN 0.725 nan 8.370 nan 0.000 0.469 295 A N 0.565 123.503 122.820 0.196 0.000 2.019 295 A HA -0.049 4.271 4.320 0.000 0.000 0.219 295 A C 2.373 180.021 177.584 0.108 0.000 1.164 295 A CA 1.909 54.049 52.037 0.172 0.000 0.644 295 A CB -0.895 17.979 19.000 -0.210 0.000 0.805 295 A HN 0.308 nan 8.150 nan 0.000 0.449 296 G N -0.620 108.228 108.800 0.080 0.000 2.422 296 G HA2 0.006 3.966 3.960 0.000 0.000 0.218 296 G HA3 0.006 3.966 3.960 0.000 0.000 0.218 296 G C 1.628 176.632 174.900 0.174 0.000 1.146 296 G CA 1.354 46.595 45.100 0.234 0.000 0.769 296 G HN 0.780 nan 8.290 nan 0.000 0.547 297 A N 0.670 123.450 122.820 -0.066 0.000 1.943 297 A HA 0.559 4.879 4.320 0.000 0.000 0.213 297 A C 2.711 180.057 177.584 -0.397 0.000 1.181 297 A CA 1.603 53.409 52.037 -0.384 0.000 0.653 297 A CB -0.497 18.058 19.000 -0.743 0.000 0.833 297 A HN 0.629 nan 8.150 nan 0.000 0.451 298 A N 0.305 122.948 122.820 -0.294 0.000 1.930 298 A HA -0.158 4.163 4.320 0.000 0.000 0.217 298 A C 2.005 179.468 177.584 -0.203 0.000 1.175 298 A CA 1.558 53.350 52.037 -0.408 0.000 0.627 298 A CB -0.962 17.490 19.000 -0.913 0.000 0.815 298 A HN 0.842 nan 8.150 nan 0.000 0.443 299 H N -0.320 118.699 119.070 -0.086 0.000 2.521 299 H HA 0.090 4.646 4.556 0.000 0.000 0.286 299 H C 1.291 176.618 175.328 -0.002 0.000 1.034 299 H CA 1.263 57.331 56.048 0.033 0.000 1.278 299 H CB -0.456 29.425 29.762 0.198 0.000 1.386 299 H HN 0.454 nan 8.280 nan 0.000 0.567 300 L N 0.432 121.369 121.223 -0.477 0.000 2.592 300 L HA 0.147 4.487 4.340 0.000 0.000 0.227 300 L C 0.576 177.329 176.870 -0.194 0.000 1.127 300 L CA -0.032 54.585 54.840 -0.372 0.000 0.884 300 L CB 0.064 41.883 42.059 -0.400 0.000 1.065 300 L HN -0.023 nan 8.230 nan 0.000 0.457 301 K N 0.949 121.244 120.400 -0.177 0.000 2.090 301 K HA 0.299 4.619 4.320 0.000 0.000 0.250 301 K C 0.233 176.771 176.600 -0.102 0.000 1.004 301 K CA -0.437 55.770 56.287 -0.135 0.000 0.919 301 K CB 0.938 33.338 32.500 -0.167 0.000 1.045 301 K HN 0.084 nan 8.250 nan 0.000 0.471 302 N N -0.206 118.441 118.700 -0.089 0.000 1.147 302 N HA -0.316 4.424 4.740 0.000 0.000 0.110 302 N C 1.020 176.499 175.510 -0.052 0.000 0.748 302 N CA 1.494 54.501 53.050 -0.070 0.000 0.836 302 N CB -1.167 37.275 38.487 -0.075 0.000 1.055 302 N HN 0.800 nan 8.380 nan 0.000 0.639 303 G N -0.153 108.625 108.800 -0.036 0.000 3.088 303 G HA2 0.469 4.430 3.960 0.000 0.000 0.212 303 G HA3 0.469 4.430 3.960 0.000 0.000 0.212 303 G C 0.440 175.336 174.900 -0.008 0.000 1.173 303 G CA 0.759 45.847 45.100 -0.020 0.000 0.779 303 G HN 1.137 nan 8.290 nan 0.000 0.540 304 G N -1.560 107.232 108.800 -0.013 0.000 2.906 304 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 304 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 304 G C -1.006 173.927 174.900 0.056 0.000 1.170 304 G CA -0.464 44.646 45.100 0.017 0.000 0.775 304 G HN 0.881 nan 8.290 nan 0.000 0.630 305 V N 3.931 123.903 119.914 0.097 0.000 2.516 305 V HA 0.386 4.506 4.120 0.000 0.000 0.271 305 V C -2.063 174.158 176.094 0.212 0.000 0.992 305 V CA -1.241 61.134 62.300 0.125 0.000 0.857 305 V CB 1.935 33.803 31.823 0.075 0.000 1.047 305 V HN 0.692 nan 8.190 nan 0.000 0.455 306 P HA 0.153 nan 4.420 nan 0.000 0.263 306 P C -0.189 177.248 177.300 0.228 0.000 1.175 306 P CA 0.857 64.087 63.100 0.215 0.000 0.761 306 P CB 0.476 32.273 31.700 0.162 0.000 0.794 307 S N 0.657 116.522 115.700 0.275 0.000 2.579 307 S HA 0.770 5.240 4.470 0.000 0.000 0.272 307 S C -0.323 174.335 174.600 0.097 0.000 1.141 307 S CA -0.592 57.722 58.200 0.190 0.000 0.843 307 S CB 2.030 65.385 63.200 0.258 0.000 1.122 307 S HN 0.573 nan 8.310 nan 0.000 0.468 308 T N -1.311 113.203 114.554 -0.067 0.000 2.618 308 T HA 0.763 5.113 4.350 0.000 0.000 0.286 308 T C -1.183 173.386 174.700 -0.219 0.000 1.027 308 T CA -0.789 61.247 62.100 -0.106 0.000 1.063 308 T CB 1.365 70.235 68.868 0.004 0.000 1.440 308 T HN 0.445 nan 8.240 nan 0.000 0.505 309 T N 1.988 116.454 114.554 -0.146 0.000 2.985 309 T HA 0.424 4.774 4.350 0.000 0.000 0.315 309 T C -0.573 174.079 174.700 -0.080 0.000 1.001 309 T CA -0.604 61.411 62.100 -0.141 0.000 1.016 309 T CB 0.364 69.171 68.868 -0.102 0.000 0.993 309 T HN 0.516 nan 8.240 nan 0.000 0.454 310 I N 3.774 124.284 120.570 -0.100 0.000 2.483 310 I HA 0.392 4.562 4.170 0.000 0.000 0.291 310 I C 1.081 177.228 176.117 0.050 0.000 1.112 310 I CA -0.004 61.280 61.300 -0.028 0.000 1.350 310 I CB -0.438 37.493 38.000 -0.114 0.000 1.419 310 I HN 0.716 nan 8.210 nan 0.000 0.523 311 G N 5.034 113.855 108.800 0.036 0.000 2.685 311 G HA2 0.737 4.698 3.960 0.000 0.000 0.298 311 G HA3 0.737 4.698 3.960 0.000 0.000 0.298 311 G C -1.396 173.395 174.900 -0.181 0.000 1.277 311 G CA -0.496 44.562 45.100 -0.069 0.000 0.986 311 G HN 0.328 nan 8.290 nan 0.000 0.487 312 V N -0.685 118.972 119.914 -0.429 0.000 2.932 312 V HA 0.462 4.582 4.120 0.000 0.000 0.307 312 V C -0.064 175.791 176.094 -0.397 0.000 1.147 312 V CA -0.847 61.199 62.300 -0.423 0.000 0.951 312 V CB 1.771 33.188 31.823 -0.677 0.000 1.031 312 V HN 1.295 nan 8.190 nan 0.000 0.426 313 C N 2.952 122.098 119.300 -0.258 0.000 2.364 313 C HA 1.034 5.494 4.460 0.000 0.000 0.356 313 C C 0.166 175.118 174.990 -0.063 0.000 1.201 313 C CA -0.246 58.648 59.018 -0.206 0.000 2.227 313 C CB 0.439 28.076 27.740 -0.171 0.000 2.387 313 C HN 1.469 nan 8.230 nan 0.000 0.546 314 A N 2.374 125.174 122.820 -0.032 0.000 2.549 314 A HA 0.796 5.117 4.320 0.000 0.000 0.297 314 A C -0.749 176.800 177.584 -0.057 0.000 1.061 314 A CA -0.791 51.270 52.037 0.039 0.000 0.690 314 A CB 1.030 20.131 19.000 0.168 0.000 1.287 314 A HN 0.925 nan 8.150 nan 0.000 0.402 315 R N 0.768 121.149 120.500 -0.197 0.000 2.357 315 R HA 0.467 4.807 4.340 0.000 0.000 0.296 315 R C -1.143 174.830 176.300 -0.545 0.000 1.052 315 R CA -0.242 55.483 56.100 -0.626 0.000 0.988 315 R CB 0.169 29.773 30.300 -1.161 0.000 1.025 315 R HN 0.793 nan 8.270 nan 0.000 0.469 316 Y N -0.687 119.715 120.300 0.169 0.000 3.178 316 Y HA -0.216 4.334 4.550 0.000 0.000 0.200 316 Y C -0.006 175.986 175.900 0.153 0.000 1.427 316 Y CA -0.689 57.517 58.100 0.176 0.000 1.250 316 Y CB -2.582 35.985 38.460 0.178 0.000 1.421 316 Y HN 0.497 nan 8.280 nan 0.000 0.506 317 I N 1.522 122.200 120.570 0.180 0.000 2.948 317 I HA -0.027 4.143 4.170 0.000 0.000 0.290 317 I C 1.689 177.907 176.117 0.169 0.000 1.226 317 I CA 0.378 61.763 61.300 0.141 0.000 1.413 317 I CB -0.084 37.942 38.000 0.044 0.000 1.352 317 I HN 0.576 nan 8.210 nan 0.000 0.597 318 H N 1.861 120.865 119.070 -0.110 0.000 2.826 318 H HA -0.149 4.407 4.556 0.000 0.000 0.306 318 H C -0.013 175.064 175.328 -0.419 0.000 1.235 318 H CA 0.426 56.252 56.048 -0.369 0.000 1.150 318 H CB -1.072 28.466 29.762 -0.374 0.000 1.409 318 H HN 0.655 nan 8.280 nan 0.000 0.420 319 S N -1.700 113.979 115.700 -0.035 0.000 2.705 319 S HA 0.290 4.761 4.470 0.000 0.000 0.280 319 S C 0.606 175.380 174.600 0.290 0.000 1.174 319 S CA -0.950 57.387 58.200 0.229 0.000 0.823 319 S CB 1.663 65.059 63.200 0.326 0.000 1.162 319 S HN 0.365 nan 8.310 nan 0.000 0.487 320 H N 0.353 119.591 119.070 0.280 0.000 2.547 320 H HA 0.196 4.752 4.556 0.000 0.000 0.272 320 H C -0.110 175.317 175.328 0.165 0.000 0.989 320 H CA 0.607 56.774 56.048 0.198 0.000 1.214 320 H CB 0.312 30.153 29.762 0.131 0.000 1.389 320 H HN 0.375 nan 8.280 nan 0.000 0.577 321 Q N 1.294 121.276 119.800 0.303 0.000 2.932 321 Q HA 0.231 4.571 4.340 0.000 0.000 0.248 321 Q C -0.595 175.612 176.000 0.345 0.000 0.982 321 Q CA -0.178 55.780 55.803 0.259 0.000 0.730 321 Q CB 1.417 30.267 28.738 0.188 0.000 1.249 321 Q HN 0.052 nan 8.270 nan 0.000 0.476 322 T N 1.789 116.539 114.554 0.328 0.000 2.845 322 T HA 0.566 4.916 4.350 0.000 0.000 0.288 322 T C -0.068 174.825 174.700 0.321 0.000 0.980 322 T CA -0.343 61.972 62.100 0.360 0.000 1.071 322 T CB 1.090 70.174 68.868 0.360 0.000 0.941 322 T HN 0.344 nan 8.240 nan 0.000 0.487 323 L N 4.623 125.971 121.223 0.208 0.000 2.341 323 L HA 0.743 5.083 4.340 0.000 0.000 0.278 323 L C -1.405 175.494 176.870 0.048 0.000 1.005 323 L CA -0.819 54.031 54.840 0.017 0.000 0.818 323 L CB 0.853 42.914 42.059 0.004 0.000 1.259 323 L HN 0.838 nan 8.230 nan 0.000 0.418 324 Y N 2.595 122.792 120.300 -0.170 0.000 2.656 324 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 324 Y C -1.011 174.776 175.900 -0.187 0.000 1.179 324 Y CA -1.278 56.708 58.100 -0.190 0.000 1.050 324 Y CB 1.075 39.362 38.460 -0.287 0.000 1.308 324 Y HN 0.559 nan 8.280 nan 0.000 0.456 325 A N 2.777 125.623 122.820 0.044 0.000 2.292 325 A HA 0.515 4.836 4.320 0.000 0.000 0.319 325 A C 0.462 178.103 177.584 0.096 0.000 1.206 325 A CA -0.934 51.106 52.037 0.004 0.000 0.835 325 A CB 0.776 19.790 19.000 0.024 0.000 1.164 325 A HN 1.039 nan 8.150 nan 0.000 0.505 326 M N 0.676 120.294 119.600 0.029 0.000 2.159 326 M HA -0.137 4.343 4.480 0.000 0.000 0.263 326 M C 1.442 177.852 176.300 0.183 0.000 1.063 326 M CA 1.366 56.726 55.300 0.099 0.000 1.110 326 M CB -0.195 32.413 32.600 0.012 0.000 1.374 326 M HN 0.927 nan 8.290 nan 0.000 0.411 327 D N 0.788 121.258 120.400 0.115 0.000 2.133 327 D HA -0.207 4.433 4.640 0.000 0.000 0.195 327 D C 1.300 177.696 176.300 0.159 0.000 0.997 327 D CA 1.478 55.546 54.000 0.114 0.000 0.840 327 D CB -0.077 40.759 40.800 0.059 0.000 0.947 327 D HN 0.325 nan 8.370 nan 0.000 0.452 328 D N -0.602 119.904 120.400 0.177 0.000 2.178 328 D HA -0.122 4.518 4.640 0.000 0.000 0.202 328 D C 1.804 178.268 176.300 0.272 0.000 0.974 328 D CA 0.258 54.363 54.000 0.175 0.000 0.841 328 D CB -0.551 40.334 40.800 0.141 0.000 0.953 328 D HN 0.299 nan 8.370 nan 0.000 0.478 329 F N 1.262 121.372 119.950 0.266 0.000 2.102 329 F HA -0.132 4.395 4.527 0.000 0.000 0.298 329 F C 2.144 178.083 175.800 0.231 0.000 1.105 329 F CA 1.038 59.255 58.000 0.361 0.000 1.239 329 F CB -0.090 39.189 39.000 0.464 0.000 0.991 329 F HN -0.130 nan 8.300 nan 0.000 0.474 330 L N 0.076 121.580 121.223 0.470 0.000 2.043 330 L HA -0.236 4.104 4.340 0.000 0.000 0.212 330 L C 2.535 179.498 176.870 0.155 0.000 1.075 330 L CA 1.435 56.453 54.840 0.298 0.000 0.752 330 L CB -0.799 41.389 42.059 0.215 0.000 0.891 330 L HN 0.192 nan 8.230 nan 0.000 0.432 331 E N 0.120 120.396 120.200 0.127 0.000 2.047 331 E HA -0.172 4.178 4.350 0.000 0.000 0.191 331 E C 2.281 178.931 176.600 0.083 0.000 0.987 331 E CA 1.388 57.835 56.400 0.078 0.000 0.799 331 E CB -0.176 29.554 29.700 0.049 0.000 0.752 331 E HN 0.468 nan 8.360 nan 0.000 0.449 332 A N 1.175 124.041 122.820 0.076 0.000 1.969 332 A HA -0.213 4.107 4.320 0.000 0.000 0.218 332 A C 2.165 179.747 177.584 -0.003 0.000 1.169 332 A CA 1.743 53.834 52.037 0.090 0.000 0.635 332 A CB -0.341 18.723 19.000 0.106 0.000 0.810 332 A HN 0.152 nan 8.150 nan 0.000 0.445 333 Q N 0.023 119.747 119.800 -0.127 0.000 2.049 333 Q HA 0.073 4.413 4.340 0.000 0.000 0.198 333 Q C 2.005 177.990 176.000 -0.024 0.000 0.971 333 Q CA 2.068 57.773 55.803 -0.162 0.000 0.833 333 Q CB -0.645 27.975 28.738 -0.196 0.000 0.896 333 Q HN 0.484 nan 8.270 nan 0.000 0.434 334 A N -0.229 122.617 122.820 0.044 0.000 1.978 334 A HA -0.168 4.153 4.320 0.000 0.000 0.220 334 A C 2.087 179.744 177.584 0.122 0.000 1.170 334 A CA 1.411 53.490 52.037 0.071 0.000 0.636 334 A CB -1.034 18.013 19.000 0.078 0.000 0.810 334 A HN 0.625 nan 8.150 nan 0.000 0.448 335 F N -0.480 119.430 119.950 -0.067 0.000 2.163 335 F HA -0.030 4.497 4.527 0.000 0.000 0.297 335 F C 2.035 177.773 175.800 -0.104 0.000 1.094 335 F CA 0.884 58.831 58.000 -0.089 0.000 1.290 335 F CB 0.016 38.962 39.000 -0.091 0.000 1.017 335 F HN 0.173 nan 8.300 nan 0.000 0.483 336 L N 0.253 121.388 121.223 -0.147 0.000 2.005 336 L HA -0.261 4.080 4.340 0.000 0.000 0.207 336 L C 2.423 179.191 176.870 -0.171 0.000 1.072 336 L CA 1.594 56.287 54.840 -0.246 0.000 0.744 336 L CB -0.611 41.327 42.059 -0.202 0.000 0.895 336 L HN 0.249 nan 8.230 nan 0.000 0.433 337 Q N -0.573 119.170 119.800 -0.096 0.000 2.062 337 Q HA -0.285 4.055 4.340 0.000 0.000 0.209 337 Q C 2.235 178.202 176.000 -0.055 0.000 0.996 337 Q CA 2.089 57.856 55.803 -0.060 0.000 0.859 337 Q CB -0.361 28.361 28.738 -0.027 0.000 0.920 337 Q HN 0.638 nan 8.270 nan 0.000 0.415 338 A N 0.698 123.491 122.820 -0.044 0.000 1.908 338 A HA -0.192 4.128 4.320 0.000 0.000 0.218 338 A C 2.093 179.623 177.584 -0.090 0.000 1.181 338 A CA 1.329 53.343 52.037 -0.037 0.000 0.627 338 A CB -0.732 18.278 19.000 0.017 0.000 0.818 338 A HN 0.298 nan 8.150 nan 0.000 0.445 339 L N -0.442 120.657 121.223 -0.206 0.000 2.005 339 L HA -0.155 4.186 4.340 0.000 0.000 0.207 339 L C 2.746 179.632 176.870 0.026 0.000 1.072 339 L CA 1.611 56.327 54.840 -0.206 0.000 0.744 339 L CB -0.558 41.244 42.059 -0.428 0.000 0.895 339 L HN 0.450 nan 8.230 nan 0.000 0.433 340 V N -1.911 117.981 119.914 -0.037 0.000 2.548 340 V HA -0.192 3.928 4.120 0.000 0.000 0.249 340 V C 2.259 178.364 176.094 0.019 0.000 1.055 340 V CA 1.398 63.696 62.300 -0.003 0.000 1.065 340 V CB -0.533 31.268 31.823 -0.037 0.000 0.681 340 V HN 0.383 nan 8.190 nan 0.000 0.462 341 K N 0.173 120.579 120.400 0.010 0.000 2.209 341 K HA -0.111 4.210 4.320 0.000 0.000 0.204 341 K C 2.129 178.758 176.600 0.049 0.000 1.048 341 K CA 1.679 57.977 56.287 0.019 0.000 0.940 341 K CB -0.135 32.370 32.500 0.009 0.000 0.729 341 K HN 0.457 nan 8.250 nan 0.000 0.451 342 K N 0.307 120.767 120.400 0.100 0.000 2.354 342 K HA 0.163 4.483 4.320 0.000 0.000 0.194 342 K C -0.213 176.492 176.600 0.173 0.000 1.038 342 K CA -0.147 56.238 56.287 0.163 0.000 1.052 342 K CB 0.473 33.102 32.500 0.215 0.000 0.861 342 K HN -0.042 nan 8.250 nan 0.000 0.535 343 L N 2.974 124.271 121.223 0.124 0.000 2.456 343 L HA 0.070 4.411 4.340 0.000 0.000 0.277 343 L C -0.430 176.411 176.870 -0.048 0.000 1.124 343 L CA -0.078 54.731 54.840 -0.051 0.000 0.880 343 L CB 0.202 42.224 42.059 -0.063 0.000 1.192 343 L HN 0.266 nan 8.230 nan 0.000 0.463 344 D N 0.999 121.351 120.400 -0.079 0.000 2.798 344 D HA 0.246 4.886 4.640 0.000 0.000 0.308 344 D C 0.710 176.966 176.300 -0.074 0.000 1.187 344 D CA -0.889 53.080 54.000 -0.052 0.000 1.033 344 D CB 0.538 41.323 40.800 -0.025 0.000 1.445 344 D HN -0.023 nan 8.370 nan 0.000 0.550 345 R N 0.339 120.808 120.500 -0.052 0.000 2.112 345 R HA -0.168 4.172 4.340 0.000 0.000 0.242 345 R C 1.857 178.109 176.300 -0.079 0.000 1.137 345 R CA 2.863 58.929 56.100 -0.056 0.000 0.944 345 R CB -1.208 29.069 30.300 -0.038 0.000 0.857 345 R HN 0.550 nan 8.270 nan 0.000 0.435 346 S N -1.479 114.176 115.700 -0.076 0.000 2.406 346 S HA -0.115 4.355 4.470 0.000 0.000 0.228 346 S C 1.964 176.490 174.600 -0.122 0.000 1.020 346 S CA 1.216 59.362 58.200 -0.090 0.000 0.965 346 S CB -0.825 62.334 63.200 -0.067 0.000 0.798 346 S HN 0.610 nan 8.310 nan 0.000 0.488 347 T N 0.958 115.429 114.554 -0.140 0.000 2.942 347 T HA 0.011 4.361 4.350 0.000 0.000 0.265 347 T C 1.982 176.483 174.700 -0.332 0.000 1.062 347 T CA 0.990 62.953 62.100 -0.228 0.000 1.139 347 T CB -0.978 67.730 68.868 -0.266 0.000 0.883 347 T HN 0.553 nan 8.240 nan 0.000 0.468 348 V N 0.264 120.015 119.914 -0.272 0.000 2.667 348 V HA -0.015 4.105 4.120 0.000 0.000 0.252 348 V C 1.989 177.975 176.094 -0.180 0.000 1.065 348 V CA 1.796 63.953 62.300 -0.238 0.000 1.083 348 V CB -0.830 30.894 31.823 -0.165 0.000 0.692 348 V HN 0.156 nan 8.190 nan 0.000 0.468 349 D N 0.344 120.649 120.400 -0.158 0.000 2.144 349 D HA -0.052 4.588 4.640 0.000 0.000 0.200 349 D C 2.104 178.293 176.300 -0.184 0.000 0.978 349 D CA 1.426 55.336 54.000 -0.151 0.000 0.833 349 D CB -0.179 40.541 40.800 -0.133 0.000 0.961 349 D HN 0.460 nan 8.370 nan 0.000 0.470 350 L N 0.464 121.576 121.223 -0.185 0.000 1.994 350 L HA -0.155 4.185 4.340 0.000 0.000 0.208 350 L C 2.283 179.086 176.870 -0.112 0.000 1.071 350 L CA 1.014 55.760 54.840 -0.156 0.000 0.745 350 L CB -0.241 41.748 42.059 -0.116 0.000 0.892 350 L HN 0.033 nan 8.230 nan 0.000 0.431 351 I N -0.011 120.471 120.570 -0.147 0.000 2.194 351 I HA -0.355 3.815 4.170 0.000 0.000 0.246 351 I C 1.621 177.630 176.117 -0.180 0.000 1.093 351 I CA 1.553 62.782 61.300 -0.118 0.000 1.355 351 I CB -0.245 37.662 38.000 -0.155 0.000 1.046 351 I HN 0.203 nan 8.210 nan 0.000 0.413 352 K N -0.217 120.015 120.400 -0.280 0.000 2.596 352 K HA 0.047 4.367 4.320 0.000 0.000 0.211 352 K C -0.088 175.964 176.600 -0.913 0.000 1.046 352 K CA -0.168 55.758 56.287 -0.601 0.000 1.202 352 K CB -0.208 32.129 32.500 -0.272 0.000 0.925 352 K HN 0.150 nan 8.250 nan 0.000 0.486 353 H N 0.768 119.432 119.070 -0.676 0.000 3.015 353 H HA 0.077 4.634 4.556 0.000 0.000 0.268 353 H C -0.888 174.220 175.328 -0.366 0.000 1.113 353 H CA -0.084 55.715 56.048 -0.416 0.000 1.479 353 H CB -0.235 29.416 29.762 -0.186 0.000 1.493 353 H HN -0.020 nan 8.280 nan 0.000 0.486 354 Y N 0.000 120.263 120.300 -0.062 0.000 2.660 354 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 354 Y CA 0.000 58.036 58.100 -0.107 0.000 1.940 354 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758