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 2vme_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSVPAGSVSC LANALLNLRS STDYNADHGV KNSILNFSNS KDASRFDGSE DATA SEQUENCE SWSSSVLDKN QFIVAGSDSV KHFVAISTQG RGDXDQWVTS YKLRYTLDNV DATA SEQUENCE NWVEYNNGEI INANKDRNSI VTINFNPPIK ARSIAIHPQT YNNHISLRWE DATA SEQUENCE LYALPVKSYS NPSVQVGEVS IGDRSLNSGT GSRTIVRHVK FPVEFLSVPI DATA SEQUENCE VSIGCKKVDA HTDNGQMRWE GKSENITTKG FDLTFITWGN NAVYDLTFDY DATA SEQUENCE VAVEFNN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.054 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.252 115.400 115.700 -0.080 0.000 2.547 2 S HA 0.843 5.313 4.470 0.000 0.000 0.281 2 S C -1.410 173.094 174.600 -0.161 0.000 1.118 2 S CA -0.415 57.724 58.200 -0.101 0.000 0.947 2 S CB 1.683 64.838 63.200 -0.074 0.000 1.053 2 S HN 1.712 nan 8.310 nan 0.000 0.482 3 V N 6.048 125.824 119.914 -0.230 0.000 2.408 3 V HA 0.329 4.449 4.120 0.000 0.000 0.267 3 V C -2.068 173.891 176.094 -0.224 0.000 1.047 3 V CA -1.565 60.520 62.300 -0.358 0.000 0.937 3 V CB 0.655 32.089 31.823 -0.650 0.000 0.999 3 V HN 0.718 nan 8.190 nan 0.000 0.472 4 P HA 0.176 nan 4.420 nan 0.000 0.263 4 P C 0.063 177.312 177.300 -0.086 0.000 1.195 4 P CA 0.058 63.102 63.100 -0.094 0.000 0.762 4 P CB 0.370 32.037 31.700 -0.055 0.000 0.799 5 A N 3.788 126.568 122.820 -0.067 0.000 2.616 5 A HA 0.307 4.627 4.320 0.000 0.000 0.234 5 A C 1.658 179.219 177.584 -0.038 0.000 1.024 5 A CA 0.818 52.825 52.037 -0.051 0.000 0.758 5 A CB -1.187 17.790 19.000 -0.039 0.000 0.939 5 A HN 1.001 nan 8.150 nan 0.000 0.510 6 G N 1.921 110.704 108.800 -0.027 0.000 2.155 6 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 6 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 6 G C 0.520 175.420 174.900 -0.001 0.000 0.983 6 G CA 0.584 45.675 45.100 -0.015 0.000 0.676 6 G HN 1.325 nan 8.290 nan 0.000 0.528 7 S N -1.109 114.597 115.700 0.011 0.000 2.589 7 S HA 0.467 4.937 4.470 0.000 0.000 0.265 7 S C 0.733 175.396 174.600 0.105 0.000 1.342 7 S CA -0.218 58.021 58.200 0.065 0.000 1.005 7 S CB 1.948 65.207 63.200 0.097 0.000 0.909 7 S HN 0.612 nan 8.310 nan 0.000 0.555 8 V N 2.292 122.273 119.914 0.112 0.000 2.465 8 V HA 0.218 4.338 4.120 0.000 0.000 0.279 8 V C 0.156 176.318 176.094 0.113 0.000 1.045 8 V CA -0.385 61.964 62.300 0.081 0.000 0.938 8 V CB 1.477 33.312 31.823 0.020 0.000 0.986 8 V HN 0.872 nan 8.190 nan 0.000 0.467 9 S N 3.443 119.177 115.700 0.058 0.000 2.399 9 S HA 0.110 4.580 4.470 0.000 0.000 0.301 9 S C 0.997 175.504 174.600 -0.154 0.000 1.093 9 S CA -0.631 57.500 58.200 -0.114 0.000 1.077 9 S CB 0.511 63.689 63.200 -0.037 0.000 0.980 9 S HN 0.894 nan 8.310 nan 0.000 0.494 10 C N 2.890 122.061 119.300 -0.215 0.000 2.453 10 C HA -0.028 4.432 4.460 0.000 0.000 0.277 10 C C 2.512 177.406 174.990 -0.160 0.000 1.262 10 C CA 0.238 59.174 59.018 -0.137 0.000 1.718 10 C CB -1.248 26.450 27.740 -0.070 0.000 2.031 10 C HN 0.826 nan 8.230 nan 0.000 0.480 11 L N 1.284 122.357 121.223 -0.250 0.000 2.093 11 L HA -0.105 4.235 4.340 0.000 0.000 0.208 11 L C 2.950 179.747 176.870 -0.121 0.000 1.085 11 L CA 1.601 56.315 54.840 -0.211 0.000 0.755 11 L CB -1.119 40.759 42.059 -0.302 0.000 0.904 11 L HN 0.321 nan 8.230 nan 0.000 0.435 12 A N 0.371 123.123 122.820 -0.114 0.000 1.908 12 A HA -0.204 4.116 4.320 0.000 0.000 0.218 12 A C 1.877 179.440 177.584 -0.035 0.000 1.181 12 A CA 1.774 53.780 52.037 -0.052 0.000 0.627 12 A CB -0.538 18.440 19.000 -0.036 0.000 0.818 12 A HN 0.491 nan 8.150 nan 0.000 0.445 13 N N -0.487 118.187 118.700 -0.044 0.000 2.322 13 N HA 0.251 4.991 4.740 0.000 0.000 0.194 13 N C 0.547 176.040 175.510 -0.029 0.000 1.126 13 N CA 0.747 53.779 53.050 -0.029 0.000 0.845 13 N CB 0.142 38.613 38.487 -0.027 0.000 0.976 13 N HN 0.587 nan 8.380 nan 0.000 0.475 14 A N 0.728 123.525 122.820 -0.038 0.000 2.687 14 A HA -0.180 4.141 4.320 0.000 0.000 0.299 14 A C 0.993 178.559 177.584 -0.030 0.000 1.497 14 A CA 0.474 52.491 52.037 -0.033 0.000 0.751 14 A CB -2.211 16.779 19.000 -0.016 0.000 1.048 14 A HN 0.383 nan 8.150 nan 0.000 0.464 15 L N -1.790 119.410 121.223 -0.039 0.000 2.567 15 L HA 0.278 4.618 4.340 0.000 0.000 0.225 15 L C 0.586 177.446 176.870 -0.017 0.000 1.119 15 L CA 0.431 55.254 54.840 -0.028 0.000 0.871 15 L CB -0.026 42.014 42.059 -0.032 0.000 1.036 15 L HN 0.568 nan 8.230 nan 0.000 0.459 16 L N 0.054 121.261 121.223 -0.026 0.000 2.386 16 L HA 0.392 4.732 4.340 0.000 0.000 0.271 16 L C -0.510 176.357 176.870 -0.005 0.000 0.993 16 L CA -0.702 54.133 54.840 -0.008 0.000 0.819 16 L CB 1.808 43.855 42.059 -0.021 0.000 1.294 16 L HN 0.026 nan 8.230 nan 0.000 0.414 17 N N 3.702 122.412 118.700 0.018 0.000 2.508 17 N HA 0.486 5.226 4.740 0.000 0.000 0.264 17 N C -0.897 174.636 175.510 0.038 0.000 1.216 17 N CA -0.089 52.976 53.050 0.025 0.000 0.943 17 N CB 1.579 40.086 38.487 0.034 0.000 1.113 17 N HN 0.389 nan 8.380 nan 0.000 0.447 18 L N 1.070 122.314 121.223 0.034 0.000 2.381 18 L HA 0.537 4.877 4.340 0.000 0.000 0.268 18 L C 0.102 176.984 176.870 0.020 0.000 0.997 18 L CA -0.717 54.152 54.840 0.048 0.000 0.818 18 L CB 2.357 44.451 42.059 0.058 0.000 1.310 18 L HN 0.375 nan 8.230 nan 0.000 0.416 19 R N 1.659 122.168 120.500 0.016 0.000 2.502 19 R HA 0.459 4.800 4.340 0.000 0.000 0.298 19 R C -0.773 175.474 176.300 -0.089 0.000 1.018 19 R CA -0.311 55.785 56.100 -0.006 0.000 0.899 19 R CB 1.890 32.228 30.300 0.064 0.000 1.181 19 R HN 0.819 nan 8.270 nan 0.000 0.444 20 S N 1.770 117.328 115.700 -0.237 0.000 2.632 20 S HA 0.120 4.590 4.470 0.000 0.000 0.271 20 S C 1.280 175.608 174.600 -0.455 0.000 1.260 20 S CA -0.236 57.675 58.200 -0.482 0.000 1.010 20 S CB 1.760 64.635 63.200 -0.542 0.000 0.965 20 S HN 0.726 nan 8.310 nan 0.000 0.534 21 S N 1.042 116.163 115.700 -0.967 0.000 2.345 21 S HA 0.039 4.509 4.470 0.000 0.000 0.220 21 S C 0.964 175.367 174.600 -0.327 0.000 1.031 21 S CA 0.896 58.509 58.200 -0.979 0.000 0.996 21 S CB -1.173 61.169 63.200 -1.430 0.000 0.882 21 S HN 1.293 nan 8.310 nan 0.000 0.445 22 T N -1.019 113.465 114.554 -0.117 0.000 2.894 22 T HA 0.640 4.990 4.350 0.000 0.000 0.309 22 T C -2.248 172.597 174.700 0.242 0.000 1.208 22 T CA -1.048 61.069 62.100 0.028 0.000 1.016 22 T CB 2.109 70.963 68.868 -0.022 0.000 1.192 22 T HN 0.040 nan 8.240 nan 0.000 0.491 23 D N 0.547 121.054 120.400 0.178 0.000 2.350 23 D HA 0.288 4.928 4.640 0.000 0.000 0.245 23 D C 0.375 176.719 176.300 0.073 0.000 1.036 23 D CA -0.623 53.506 54.000 0.214 0.000 0.848 23 D CB 1.827 42.770 40.800 0.238 0.000 1.307 23 D HN 0.640 nan 8.370 nan 0.000 0.469 24 Y N 2.409 122.637 120.300 -0.119 0.000 2.165 24 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 24 Y C 0.423 176.218 175.900 -0.175 0.000 1.155 24 Y CA 1.856 59.804 58.100 -0.254 0.000 1.164 24 Y CB 0.287 38.367 38.460 -0.634 0.000 0.978 24 Y HN 0.620 nan 8.280 nan 0.000 0.513 25 N N -3.695 115.074 118.700 0.115 0.000 3.339 25 N HA 0.265 5.005 4.740 0.000 0.000 0.275 25 N C 0.247 175.892 175.510 0.224 0.000 1.514 25 N CA -0.157 52.973 53.050 0.133 0.000 0.879 25 N CB 0.116 38.683 38.487 0.134 0.000 1.557 25 N HN -0.033 nan 8.380 nan 0.000 0.524 26 A N -0.709 122.209 122.820 0.162 0.000 1.986 26 A HA -0.158 4.162 4.320 0.000 0.000 0.220 26 A C 0.985 178.653 177.584 0.140 0.000 1.171 26 A CA 1.958 54.074 52.037 0.131 0.000 0.640 26 A CB -0.889 18.162 19.000 0.084 0.000 0.811 26 A HN 0.657 nan 8.150 nan 0.000 0.451 27 D N -1.481 119.043 120.400 0.207 0.000 2.363 27 D HA 0.014 4.654 4.640 0.000 0.000 0.226 27 D C 0.137 176.423 176.300 -0.022 0.000 1.020 27 D CA 0.694 54.741 54.000 0.078 0.000 0.892 27 D CB -0.095 40.763 40.800 0.096 0.000 0.900 27 D HN 0.659 nan 8.370 nan 0.000 0.531 28 H N -1.272 117.868 119.070 0.117 0.000 2.512 28 H HA 0.375 4.931 4.556 0.000 0.000 0.276 28 H C 1.068 176.476 175.328 0.134 0.000 1.126 28 H CA -0.282 55.816 56.048 0.083 0.000 1.060 28 H CB 0.616 30.416 29.762 0.063 0.000 1.646 28 H HN -0.071 nan 8.280 nan 0.000 0.571 29 G N 0.094 109.029 108.800 0.224 0.000 2.588 29 G HA2 0.228 4.188 3.960 0.000 0.000 0.281 29 G HA3 0.228 4.188 3.960 0.000 0.000 0.281 29 G C 1.392 176.433 174.900 0.234 0.000 1.236 29 G CA -0.010 45.252 45.100 0.270 0.000 0.969 29 G HN 0.281 nan 8.290 nan 0.000 0.504 30 V N -0.913 119.080 119.914 0.132 0.000 2.568 30 V HA -0.167 3.954 4.120 0.000 0.000 0.253 30 V C 2.434 178.535 176.094 0.012 0.000 1.072 30 V CA 2.350 64.665 62.300 0.025 0.000 1.084 30 V CB -0.850 30.925 31.823 -0.080 0.000 0.676 30 V HN 0.849 nan 8.190 nan 0.000 0.469 31 K N 0.871 121.257 120.400 -0.024 0.000 2.360 31 K HA -0.133 4.187 4.320 0.000 0.000 0.201 31 K C 1.100 177.553 176.600 -0.246 0.000 1.046 31 K CA 1.844 58.082 56.287 -0.081 0.000 0.945 31 K CB -0.543 31.923 32.500 -0.056 0.000 0.750 31 K HN 0.515 nan 8.250 nan 0.000 0.464 32 N N 1.070 119.567 118.700 -0.340 0.000 2.251 32 N HA -0.008 4.732 4.740 0.000 0.000 0.217 32 N C 0.409 175.604 175.510 -0.526 0.000 1.124 32 N CA 0.511 53.041 53.050 -0.867 0.000 0.843 32 N CB 1.153 39.195 38.487 -0.742 0.000 1.024 32 N HN 0.410 nan 8.380 nan 0.000 0.501 33 S N -0.854 114.772 115.700 -0.124 0.000 2.556 33 S HA 0.213 4.683 4.470 0.000 0.000 0.216 33 S C 0.680 175.434 174.600 0.256 0.000 0.970 33 S CA -0.528 57.764 58.200 0.154 0.000 0.912 33 S CB 0.137 63.532 63.200 0.324 0.000 0.790 33 S HN 0.244 nan 8.310 nan 0.000 0.504 34 I N 2.302 122.954 120.570 0.136 0.000 2.692 34 I HA 0.171 4.341 4.170 0.000 0.000 0.284 34 I C 0.143 176.383 176.117 0.205 0.000 1.159 34 I CA -0.843 60.538 61.300 0.135 0.000 1.423 34 I CB 0.582 38.639 38.000 0.095 0.000 1.380 34 I HN 0.206 nan 8.210 nan 0.000 0.580 35 L N 9.124 130.436 121.223 0.148 0.000 2.720 35 L HA -0.177 4.163 4.340 0.000 0.000 0.289 35 L C 0.923 177.885 176.870 0.154 0.000 1.232 35 L CA 0.954 55.887 54.840 0.155 0.000 0.915 35 L CB -0.485 41.644 42.059 0.117 0.000 1.184 35 L HN 0.875 nan 8.230 nan 0.000 0.491 36 N N 2.196 120.988 118.700 0.153 0.000 2.828 36 N HA -0.324 4.416 4.740 0.000 0.000 0.248 36 N C 0.002 175.583 175.510 0.118 0.000 1.044 36 N CA 1.121 54.239 53.050 0.113 0.000 0.851 36 N CB -1.578 36.951 38.487 0.069 0.000 1.136 36 N HN 0.522 nan 8.380 nan 0.000 0.572 37 F N 1.728 121.709 119.950 0.052 0.000 2.602 37 F HA 0.233 4.760 4.527 0.000 0.000 0.367 37 F C 0.655 176.471 175.800 0.027 0.000 1.126 37 F CA 0.549 58.572 58.000 0.039 0.000 1.321 37 F CB 0.623 39.654 39.000 0.051 0.000 1.094 37 F HN -0.030 nan 8.300 nan 0.000 0.594 38 S N 4.607 119.678 115.700 -1.048 0.000 2.626 38 S HA 0.375 4.845 4.470 0.000 0.000 0.275 38 S C -0.944 173.208 174.600 -0.747 0.000 1.175 38 S CA -0.881 56.953 58.200 -0.610 0.000 0.982 38 S CB 0.485 63.507 63.200 -0.297 0.000 1.093 38 S HN 0.886 nan 8.310 nan 0.000 0.472 39 N N 2.079 120.495 118.700 -0.473 0.000 3.178 39 N HA 0.493 5.233 4.740 0.000 0.000 0.352 39 N C -0.164 175.252 175.510 -0.157 0.000 1.423 39 N CA -0.645 52.218 53.050 -0.313 0.000 0.698 39 N CB -0.276 38.093 38.487 -0.197 0.000 1.400 39 N HN 0.382 nan 8.380 nan 0.000 0.586 40 S N -0.805 114.835 115.700 -0.100 0.000 2.560 40 S HA 0.093 4.563 4.470 0.000 0.000 0.284 40 S C 0.456 175.035 174.600 -0.035 0.000 1.327 40 S CA -0.409 57.755 58.200 -0.058 0.000 1.055 40 S CB -0.017 63.159 63.200 -0.040 0.000 0.868 40 S HN 0.408 nan 8.310 nan 0.000 0.506 41 K N 2.408 122.793 120.400 -0.024 0.000 2.417 41 K HA 0.096 4.416 4.320 0.000 0.000 0.196 41 K C -0.154 176.452 176.600 0.009 0.000 1.023 41 K CA -0.108 56.175 56.287 -0.006 0.000 1.122 41 K CB -0.214 32.280 32.500 -0.010 0.000 0.850 41 K HN 0.593 nan 8.250 nan 0.000 0.521 42 D N 1.098 121.504 120.400 0.010 0.000 2.339 42 D HA 0.106 4.746 4.640 0.000 0.000 0.256 42 D C 0.757 177.080 176.300 0.038 0.000 1.214 42 D CA -0.085 53.927 54.000 0.019 0.000 0.877 42 D CB 1.301 42.109 40.800 0.014 0.000 1.111 42 D HN 0.114 nan 8.370 nan 0.000 0.478 43 A N 3.039 125.881 122.820 0.037 0.000 2.168 43 A HA -0.080 4.240 4.320 0.000 0.000 0.215 43 A C 1.889 179.503 177.584 0.051 0.000 1.152 43 A CA 1.104 53.170 52.037 0.048 0.000 0.716 43 A CB -0.269 18.750 19.000 0.033 0.000 0.794 43 A HN 0.563 nan 8.150 nan 0.000 0.465 44 S N -0.294 115.432 115.700 0.043 0.000 2.593 44 S HA 0.139 4.609 4.470 0.000 0.000 0.217 44 S C 0.616 175.250 174.600 0.056 0.000 0.966 44 S CA 0.028 58.252 58.200 0.041 0.000 0.914 44 S CB -0.212 63.005 63.200 0.029 0.000 0.776 44 S HN 0.737 nan 8.310 nan 0.000 0.523 45 R N -0.711 119.833 120.500 0.074 0.000 2.515 45 R HA 0.510 4.851 4.340 0.000 0.000 0.278 45 R C -1.505 174.889 176.300 0.157 0.000 1.107 45 R CA -0.813 55.349 56.100 0.102 0.000 0.945 45 R CB 0.078 30.419 30.300 0.067 0.000 1.219 45 R HN 0.022 nan 8.270 nan 0.000 0.434 46 F N 4.746 124.704 119.950 0.012 0.000 2.506 46 F HA 0.155 4.683 4.527 0.000 0.000 0.371 46 F C 0.320 176.128 175.800 0.013 0.000 1.078 46 F CA -0.557 57.448 58.000 0.009 0.000 1.195 46 F CB 0.900 39.909 39.000 0.016 0.000 1.099 46 F HN 0.816 nan 8.300 nan 0.000 0.548 47 D N 3.097 123.227 120.400 -0.450 0.000 2.431 47 D HA 0.367 5.007 4.640 0.000 0.000 0.213 47 D C 0.592 176.526 176.300 -0.611 0.000 1.130 47 D CA 0.430 54.193 54.000 -0.395 0.000 0.834 47 D CB 0.031 40.732 40.800 -0.165 0.000 0.985 47 D HN 0.791 nan 8.370 nan 0.000 0.504 48 G N 0.404 108.348 108.800 -1.428 0.000 2.484 48 G HA2 0.149 4.110 3.960 0.000 0.000 0.685 48 G HA3 0.149 4.110 3.960 0.000 0.000 0.685 48 G C -0.341 174.129 174.900 -0.717 0.000 1.294 48 G CA -0.471 43.939 45.100 -1.150 0.000 0.879 48 G HN 0.608 nan 8.290 nan 0.000 0.646 49 S N -0.434 115.027 115.700 -0.398 0.000 2.572 49 S HA 0.424 4.894 4.470 0.000 0.000 0.279 49 S C 0.368 174.999 174.600 0.052 0.000 1.341 49 S CA 0.227 58.369 58.200 -0.097 0.000 1.043 49 S CB 1.358 64.398 63.200 -0.267 0.000 0.887 49 S HN 0.653 nan 8.310 nan 0.000 0.516 50 E N 1.958 122.269 120.200 0.186 0.000 2.122 50 E HA 0.355 4.705 4.350 0.000 0.000 0.288 50 E C -0.279 176.471 176.600 0.250 0.000 1.260 50 E CA -0.349 56.286 56.400 0.391 0.000 1.344 50 E CB -0.168 29.709 29.700 0.294 0.000 1.337 50 E HN 0.787 nan 8.360 nan 0.000 0.484 51 S N -0.105 115.662 115.700 0.112 0.000 2.707 51 S HA 0.181 4.651 4.470 0.000 0.000 0.270 51 S C -1.643 173.006 174.600 0.081 0.000 1.031 51 S CA -1.302 56.960 58.200 0.103 0.000 0.866 51 S CB 0.153 63.409 63.200 0.093 0.000 1.114 51 S HN 0.390 nan 8.310 nan 0.000 0.465 52 W N 2.149 123.433 121.300 -0.028 0.000 2.316 52 W HA 0.760 5.420 4.660 0.000 0.000 0.321 52 W C -0.827 175.712 176.519 0.033 0.000 1.203 52 W CA -0.001 57.332 57.345 -0.020 0.000 1.214 52 W CB 1.308 30.729 29.460 -0.066 0.000 1.169 52 W HN 0.778 nan 8.180 nan 0.000 0.561 53 S N 3.484 118.654 115.700 -0.882 0.000 2.571 53 S HA 0.360 4.830 4.470 0.000 0.000 0.284 53 S C -0.307 173.668 174.600 -1.041 0.000 1.128 53 S CA -0.859 56.791 58.200 -0.916 0.000 0.970 53 S CB 1.300 64.307 63.200 -0.321 0.000 1.039 53 S HN 0.608 nan 8.310 nan 0.000 0.485 54 S N 1.578 116.608 115.700 -1.116 0.000 2.587 54 S HA 0.279 4.749 4.470 0.000 0.000 0.260 54 S C 1.166 175.725 174.600 -0.068 0.000 1.353 54 S CA 0.096 58.010 58.200 -0.477 0.000 0.995 54 S CB 1.131 64.058 63.200 -0.455 0.000 0.912 54 S HN 0.635 nan 8.310 nan 0.000 0.568 55 S N 0.475 116.149 115.700 -0.042 0.000 2.452 55 S HA 0.183 4.653 4.470 0.000 0.000 0.225 55 S C 0.429 174.981 174.600 -0.081 0.000 1.057 55 S CA 0.029 58.211 58.200 -0.029 0.000 0.949 55 S CB -0.351 62.789 63.200 -0.099 0.000 0.836 55 S HN 0.610 nan 8.310 nan 0.000 0.518 56 V N 3.304 123.146 119.914 -0.119 0.000 2.583 56 V HA 0.362 4.482 4.120 0.000 0.000 0.287 56 V C -0.304 175.654 176.094 -0.227 0.000 1.051 56 V CA -0.213 62.006 62.300 -0.135 0.000 1.010 56 V CB 1.247 33.014 31.823 -0.093 0.000 0.988 56 V HN 0.385 nan 8.190 nan 0.000 0.478 57 L N 6.333 127.421 121.223 -0.225 0.000 2.321 57 L HA 0.524 4.864 4.340 0.000 0.000 0.272 57 L C -0.467 176.332 176.870 -0.118 0.000 1.050 57 L CA -0.224 54.426 54.840 -0.318 0.000 0.893 57 L CB 0.440 42.309 42.059 -0.316 0.000 1.272 57 L HN 0.886 nan 8.230 nan 0.000 0.435 58 D N 0.477 120.822 120.400 -0.092 0.000 2.768 58 D HA 0.162 4.802 4.640 0.000 0.000 0.327 58 D C -0.159 176.175 176.300 0.057 0.000 1.302 58 D CA -0.810 53.203 54.000 0.022 0.000 0.897 58 D CB 0.974 41.780 40.800 0.010 0.000 1.420 58 D HN -0.023 nan 8.370 nan 0.000 0.494 59 K N -0.704 119.749 120.400 0.089 0.000 2.476 59 K HA 0.234 4.554 4.320 0.000 0.000 0.196 59 K C 0.185 176.872 176.600 0.144 0.000 1.025 59 K CA -0.068 56.292 56.287 0.121 0.000 1.138 59 K CB -0.109 32.458 32.500 0.110 0.000 0.860 59 K HN 0.263 nan 8.250 nan 0.000 0.515 60 N N 1.204 119.979 118.700 0.125 0.000 2.275 60 N HA 0.026 4.766 4.740 0.000 0.000 0.236 60 N C -0.362 175.268 175.510 0.200 0.000 1.154 60 N CA 0.029 53.193 53.050 0.190 0.000 0.866 60 N CB 0.671 39.242 38.487 0.139 0.000 1.093 60 N HN 0.110 nan 8.380 nan 0.000 0.515 61 Q N 0.886 120.758 119.800 0.120 0.000 2.260 61 Q HA 0.499 4.839 4.340 0.000 0.000 0.242 61 Q C -0.197 175.806 176.000 0.006 0.000 0.932 61 Q CA -0.278 55.516 55.803 -0.016 0.000 0.891 61 Q CB 1.204 29.981 28.738 0.064 0.000 1.222 61 Q HN 0.259 nan 8.270 nan 0.000 0.453 62 F N -1.821 118.020 119.950 -0.181 0.000 2.719 62 F HA 0.602 5.129 4.527 0.000 0.000 0.309 62 F C -1.351 174.026 175.800 -0.705 0.000 1.138 62 F CA -1.232 56.451 58.000 -0.528 0.000 0.943 62 F CB 0.751 39.236 39.000 -0.860 0.000 1.304 62 F HN 0.306 nan 8.300 nan 0.000 0.445 63 I N 2.478 122.717 120.570 -0.552 0.000 2.441 63 I HA 0.601 4.771 4.170 0.000 0.000 0.295 63 I C -0.881 175.201 176.117 -0.058 0.000 0.994 63 I CA -1.417 59.607 61.300 -0.460 0.000 1.144 63 I CB 1.934 39.486 38.000 -0.747 0.000 1.314 63 I HN 0.457 nan 8.210 nan 0.000 0.445 64 V N 5.041 125.013 119.914 0.098 0.000 2.398 64 V HA 0.610 4.730 4.120 0.000 0.000 0.286 64 V C 0.274 176.479 176.094 0.184 0.000 1.026 64 V CA -0.484 61.908 62.300 0.153 0.000 0.868 64 V CB 1.447 33.353 31.823 0.138 0.000 0.982 64 V HN 0.846 nan 8.190 nan 0.000 0.443 65 A N 3.853 126.803 122.820 0.217 0.000 2.303 65 A HA 0.944 5.264 4.320 0.000 0.000 0.320 65 A C 0.193 177.854 177.584 0.128 0.000 1.192 65 A CA 0.014 52.134 52.037 0.138 0.000 0.821 65 A CB 1.256 20.280 19.000 0.039 0.000 1.188 65 A HN 1.135 nan 8.150 nan 0.000 0.492 66 G N 0.236 109.100 108.800 0.106 0.000 2.692 66 G HA2 0.786 4.746 3.960 0.000 0.000 0.291 66 G HA3 0.786 4.746 3.960 0.000 0.000 0.291 66 G C -0.718 174.225 174.900 0.071 0.000 1.423 66 G CA 0.118 45.281 45.100 0.105 0.000 0.843 66 G HN 1.876 nan 8.290 nan 0.000 0.486 67 S N -1.334 114.399 115.700 0.055 0.000 2.611 67 S HA 0.398 4.868 4.470 0.000 0.000 0.268 67 S C 0.610 175.216 174.600 0.010 0.000 1.156 67 S CA 0.344 58.560 58.200 0.028 0.000 0.817 67 S CB 1.487 64.696 63.200 0.015 0.000 1.122 67 S HN 0.888 nan 8.310 nan 0.000 0.466 68 D N 1.224 121.626 120.400 0.004 0.000 2.158 68 D HA -0.134 4.506 4.640 0.000 0.000 0.197 68 D C 1.085 177.374 176.300 -0.018 0.000 0.995 68 D CA 1.741 55.738 54.000 -0.004 0.000 0.846 68 D CB -0.524 40.276 40.800 -0.000 0.000 0.941 68 D HN 0.716 nan 8.370 nan 0.000 0.456 69 S N 0.043 115.728 115.700 -0.026 0.000 2.632 69 S HA 0.396 4.866 4.470 0.000 0.000 0.271 69 S C 0.004 174.561 174.600 -0.071 0.000 1.260 69 S CA -1.007 57.170 58.200 -0.038 0.000 1.010 69 S CB 2.079 65.258 63.200 -0.035 0.000 0.965 69 S HN 0.038 nan 8.310 nan 0.000 0.534 70 V N 2.642 122.508 119.914 -0.080 0.000 2.488 70 V HA 0.308 4.428 4.120 0.000 0.000 0.277 70 V C 0.270 176.237 176.094 -0.212 0.000 1.046 70 V CA -0.191 62.021 62.300 -0.146 0.000 0.986 70 V CB 0.342 32.092 31.823 -0.122 0.000 0.989 70 V HN 0.858 nan 8.190 nan 0.000 0.475 71 K N 3.617 123.800 120.400 -0.362 0.000 2.166 71 K HA 0.574 4.894 4.320 0.000 0.000 0.245 71 K C -0.634 175.569 176.600 -0.661 0.000 0.967 71 K CA -0.742 55.230 56.287 -0.524 0.000 0.863 71 K CB 1.372 33.323 32.500 -0.914 0.000 1.107 71 K HN 0.681 nan 8.250 nan 0.000 0.436 72 H N 2.204 121.027 119.070 -0.411 0.000 2.725 72 H HA 0.201 4.757 4.556 0.000 0.000 0.283 72 H C -0.903 174.299 175.328 -0.211 0.000 1.110 72 H CA -0.582 55.319 56.048 -0.244 0.000 1.289 72 H CB 0.218 29.913 29.762 -0.112 0.000 1.400 72 H HN 0.314 nan 8.280 nan 0.000 0.493 73 F N 2.347 122.337 119.950 0.066 0.000 2.438 73 F HA -0.013 4.515 4.527 0.000 0.000 0.356 73 F C 1.604 177.609 175.800 0.342 0.000 1.099 73 F CA -0.443 57.656 58.000 0.164 0.000 1.185 73 F CB 1.071 40.139 39.000 0.113 0.000 1.115 73 F HN 0.352 nan 8.300 nan 0.000 0.526 74 V N 0.331 120.525 119.914 0.466 0.000 3.565 74 V HA 0.705 4.825 4.120 0.000 0.000 0.260 74 V C 0.558 176.714 176.094 0.104 0.000 1.231 74 V CA 0.542 63.025 62.300 0.305 0.000 1.100 74 V CB -0.404 31.512 31.823 0.155 0.000 0.807 74 V HN 0.745 nan 8.190 nan 0.000 0.454 75 A N -0.168 122.694 122.820 0.071 0.000 2.608 75 A HA 0.803 5.123 4.320 0.000 0.000 0.292 75 A C -1.517 176.030 177.584 -0.063 0.000 1.066 75 A CA -0.354 51.490 52.037 -0.321 0.000 0.676 75 A CB 1.811 20.707 19.000 -0.172 0.000 1.277 75 A HN 0.480 nan 8.150 nan 0.000 0.413 76 I N 0.397 120.839 120.570 -0.213 0.000 2.646 76 I HA 0.733 4.903 4.170 0.000 0.000 0.299 76 I C -0.748 175.482 176.117 0.187 0.000 1.036 76 I CA -0.363 61.005 61.300 0.115 0.000 1.074 76 I CB 2.165 40.303 38.000 0.230 0.000 1.258 76 I HN 0.529 nan 8.210 nan 0.000 0.430 77 S N 3.904 119.764 115.700 0.266 0.000 2.532 77 S HA 0.598 5.068 4.470 0.000 0.000 0.299 77 S C -0.601 174.152 174.600 0.255 0.000 1.105 77 S CA -0.581 57.774 58.200 0.259 0.000 1.018 77 S CB 1.735 65.131 63.200 0.326 0.000 1.021 77 S HN 0.739 nan 8.310 nan 0.000 0.483 78 T N 0.849 115.544 114.554 0.235 0.000 2.932 78 T HA 0.777 5.127 4.350 0.000 0.000 0.289 78 T C -0.759 174.052 174.700 0.185 0.000 1.039 78 T CA -0.763 61.468 62.100 0.219 0.000 1.024 78 T CB 1.845 70.814 68.868 0.169 0.000 1.090 78 T HN 0.549 nan 8.240 nan 0.000 0.496 79 Q N -0.212 119.696 119.800 0.180 0.000 2.501 79 Q HA 0.627 4.967 4.340 0.000 0.000 0.288 79 Q C -0.132 175.971 176.000 0.171 0.000 1.051 79 Q CA -0.992 54.899 55.803 0.147 0.000 0.788 79 Q CB 2.059 30.885 28.738 0.148 0.000 1.469 79 Q HN 1.048 nan 8.270 nan 0.000 0.416 80 G N 0.581 109.477 108.800 0.159 0.000 2.510 80 G HA2 0.333 4.293 3.960 0.000 0.000 0.280 80 G HA3 0.333 4.293 3.960 0.000 0.000 0.280 80 G C -0.919 174.115 174.900 0.224 0.000 1.386 80 G CA -0.512 44.743 45.100 0.259 0.000 1.047 80 G HN 0.608 nan 8.290 nan 0.000 0.527 81 R N -0.674 119.975 120.500 0.250 0.000 2.491 81 R HA 0.300 4.640 4.340 0.000 0.000 0.283 81 R C 1.550 177.954 176.300 0.174 0.000 1.072 81 R CA 0.422 56.634 56.100 0.187 0.000 1.048 81 R CB 0.646 31.032 30.300 0.144 0.000 0.983 81 R HN 0.491 nan 8.270 nan 0.000 0.450 82 G N 3.302 112.195 108.800 0.155 0.000 2.421 82 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 82 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 82 G C 0.084 175.046 174.900 0.104 0.000 1.143 82 G CA 0.660 45.833 45.100 0.122 0.000 0.784 82 G HN 0.831 nan 8.290 nan 0.000 0.541 86 Q N 0.393 120.239 119.800 0.077 0.000 2.337 86 Q HA 0.749 5.089 4.340 0.000 0.000 0.266 86 Q C -0.830 175.320 176.000 0.251 0.000 1.023 86 Q CA -1.015 54.769 55.803 -0.033 0.000 0.829 86 Q CB 2.491 31.222 28.738 -0.013 0.000 1.306 86 Q HN 0.352 nan 8.270 nan 0.000 0.449 87 W N -0.883 120.474 121.300 0.094 0.000 3.173 87 W HA 0.544 5.204 4.660 0.000 0.000 0.313 87 W C -2.309 174.293 176.519 0.137 0.000 1.228 87 W CA -0.931 56.474 57.345 0.101 0.000 1.185 87 W CB 0.022 29.538 29.460 0.093 0.000 1.390 87 W HN 0.266 nan 8.180 nan 0.000 0.568 88 V N 2.637 122.803 119.914 0.419 0.000 2.465 88 V HA 0.372 4.492 4.120 0.000 0.000 0.279 88 V C 0.935 177.283 176.094 0.423 0.000 1.045 88 V CA 0.452 62.961 62.300 0.349 0.000 0.938 88 V CB 1.362 33.353 31.823 0.281 0.000 0.986 88 V HN 0.822 nan 8.190 nan 0.000 0.467 89 T N -0.613 114.151 114.554 0.351 0.000 2.990 89 T HA 0.194 4.544 4.350 0.000 0.000 0.249 89 T C 0.548 175.384 174.700 0.227 0.000 1.039 89 T CA 0.460 62.748 62.100 0.315 0.000 1.036 89 T CB 0.289 69.308 68.868 0.253 0.000 0.994 89 T HN 0.762 nan 8.240 nan 0.000 0.489 90 S N 0.523 116.361 115.700 0.230 0.000 2.537 90 S HA 0.725 5.195 4.470 0.000 0.000 0.270 90 S C -1.411 173.343 174.600 0.256 0.000 1.142 90 S CA -1.097 57.194 58.200 0.152 0.000 0.870 90 S CB 1.832 65.082 63.200 0.084 0.000 1.112 90 S HN 0.669 nan 8.310 nan 0.000 0.466 91 Y N -0.751 119.643 120.300 0.157 0.000 2.655 91 Y HA 0.842 5.392 4.550 0.000 0.000 0.336 91 Y C -1.163 174.848 175.900 0.186 0.000 1.154 91 Y CA -1.212 56.989 58.100 0.169 0.000 1.055 91 Y CB 0.770 39.324 38.460 0.157 0.000 1.295 91 Y HN 0.762 nan 8.280 nan 0.000 0.465 92 K N 1.377 122.035 120.400 0.431 0.000 2.295 92 K HA 0.768 5.088 4.320 0.000 0.000 0.239 92 K C -1.519 175.376 176.600 0.491 0.000 0.991 92 K CA -0.861 55.642 56.287 0.359 0.000 0.845 92 K CB 2.301 34.934 32.500 0.221 0.000 1.197 92 K HN 0.659 nan 8.250 nan 0.000 0.441 93 L N 1.431 122.915 121.223 0.434 0.000 2.354 93 L HA 0.612 4.953 4.340 0.000 0.000 0.269 93 L C -0.421 176.668 176.870 0.365 0.000 1.005 93 L CA -0.924 54.160 54.840 0.407 0.000 0.819 93 L CB 1.933 44.177 42.059 0.307 0.000 1.311 93 L HN 0.505 nan 8.230 nan 0.000 0.423 94 R N 1.375 122.105 120.500 0.383 0.000 2.836 94 R HA 0.738 5.078 4.340 0.000 0.000 0.269 94 R C -1.740 174.870 176.300 0.517 0.000 1.010 94 R CA -0.934 55.382 56.100 0.359 0.000 0.930 94 R CB 2.506 32.986 30.300 0.300 0.000 1.218 94 R HN 0.575 nan 8.270 nan 0.000 0.473 95 Y N -2.784 117.698 120.300 0.304 0.000 2.689 95 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 95 Y C -1.170 174.431 175.900 -0.498 0.000 1.208 95 Y CA -1.041 57.011 58.100 -0.080 0.000 1.055 95 Y CB 1.976 40.389 38.460 -0.078 0.000 1.304 95 Y HN 0.557 nan 8.280 nan 0.000 0.455 96 T N 1.311 115.491 114.554 -0.622 0.000 2.993 96 T HA 0.385 4.735 4.350 0.000 0.000 0.312 96 T C -0.749 173.778 174.700 -0.288 0.000 1.115 96 T CA -0.507 61.167 62.100 -0.710 0.000 1.027 96 T CB 1.548 69.540 68.868 -1.460 0.000 1.116 96 T HN 0.908 nan 8.240 nan 0.000 0.464 97 L N 3.950 125.081 121.223 -0.154 0.000 2.168 97 L HA 0.337 4.677 4.340 0.000 0.000 0.203 97 L C 1.804 178.602 176.870 -0.121 0.000 1.078 97 L CA 2.029 56.812 54.840 -0.095 0.000 0.780 97 L CB -0.138 41.897 42.059 -0.040 0.000 0.939 97 L HN 0.845 nan 8.230 nan 0.000 0.451 98 D N -2.310 118.008 120.400 -0.137 0.000 2.354 98 D HA -0.027 4.613 4.640 0.000 0.000 0.209 98 D C 0.571 176.810 176.300 -0.101 0.000 1.015 98 D CA 0.421 54.363 54.000 -0.097 0.000 0.867 98 D CB -0.542 40.220 40.800 -0.063 0.000 0.933 98 D HN 0.505 nan 8.370 nan 0.000 0.520 99 N N -1.700 116.892 118.700 -0.181 0.000 2.829 99 N HA -0.168 4.572 4.740 0.000 0.000 0.250 99 N C 0.155 175.670 175.510 0.008 0.000 1.090 99 N CA 0.588 53.569 53.050 -0.115 0.000 0.781 99 N CB -1.049 37.418 38.487 -0.033 0.000 1.124 99 N HN 0.169 nan 8.380 nan 0.000 0.559 100 V N -0.988 118.915 119.914 -0.018 0.000 3.054 100 V HA 0.143 4.263 4.120 0.000 0.000 0.227 100 V C 0.431 176.584 176.094 0.098 0.000 1.252 100 V CA 0.530 62.863 62.300 0.055 0.000 1.279 100 V CB 0.240 32.075 31.823 0.019 0.000 1.118 100 V HN 0.240 nan 8.190 nan 0.000 0.504 101 N N 0.373 119.073 118.700 -0.000 0.000 2.437 101 N HA 0.250 4.990 4.740 0.000 0.000 0.259 101 N C -1.484 173.975 175.510 -0.085 0.000 0.983 101 N CA -0.181 52.880 53.050 0.019 0.000 0.937 101 N CB 1.252 39.727 38.487 -0.019 0.000 1.122 101 N HN 0.282 nan 8.380 nan 0.000 0.499 102 W N 1.473 122.714 121.300 -0.099 0.000 2.381 102 W HA 0.461 5.121 4.660 0.000 0.000 0.329 102 W C 0.631 177.019 176.519 -0.219 0.000 1.157 102 W CA -0.600 56.654 57.345 -0.153 0.000 1.240 102 W CB 0.893 30.275 29.460 -0.130 0.000 1.199 102 W HN 0.086 nan 8.180 nan 0.000 0.579 103 V N 2.493 122.284 119.914 -0.206 0.000 2.960 103 V HA 0.538 4.658 4.120 0.000 0.000 0.315 103 V C -0.579 175.360 176.094 -0.258 0.000 1.087 103 V CA -1.012 61.115 62.300 -0.289 0.000 0.982 103 V CB 1.919 33.482 31.823 -0.433 0.000 1.039 103 V HN 0.447 nan 8.190 nan 0.000 0.437 104 E N 3.669 123.797 120.200 -0.120 0.000 2.200 104 E HA 0.197 4.548 4.350 0.000 0.000 0.283 104 E C -0.973 175.665 176.600 0.063 0.000 1.015 104 E CA -0.335 56.057 56.400 -0.012 0.000 0.819 104 E CB 1.246 30.937 29.700 -0.015 0.000 1.081 104 E HN 0.754 nan 8.360 nan 0.000 0.397 105 Y N 3.679 124.037 120.300 0.096 0.000 2.721 105 Y HA -0.148 4.402 4.550 0.000 0.000 0.329 105 Y C 0.878 176.852 175.900 0.124 0.000 1.211 105 Y CA 0.217 58.431 58.100 0.190 0.000 1.512 105 Y CB 0.014 38.602 38.460 0.213 0.000 1.249 105 Y HN 0.643 nan 8.280 nan 0.000 0.549 106 N N 4.988 123.335 118.700 -0.589 0.000 2.707 106 N HA -0.391 4.350 4.740 0.000 0.000 0.253 106 N C 0.098 175.482 175.510 -0.209 0.000 0.998 106 N CA 1.427 54.172 53.050 -0.507 0.000 0.751 106 N CB -1.360 36.632 38.487 -0.825 0.000 0.920 106 N HN 0.919 nan 8.380 nan 0.000 0.539 107 N N -0.913 117.719 118.700 -0.113 0.000 2.721 107 N HA -0.229 4.511 4.740 0.000 0.000 0.249 107 N C 0.638 176.128 175.510 -0.033 0.000 1.072 107 N CA 1.327 54.343 53.050 -0.057 0.000 0.710 107 N CB -1.320 37.136 38.487 -0.050 0.000 0.993 107 N HN 1.204 nan 8.380 nan 0.000 0.547 108 G N 0.282 109.075 108.800 -0.011 0.000 2.136 108 G HA2 -0.333 3.627 3.960 0.000 0.000 0.242 108 G HA3 -0.333 3.627 3.960 0.000 0.000 0.242 108 G C -0.243 174.679 174.900 0.037 0.000 0.989 108 G CA 0.569 45.684 45.100 0.024 0.000 0.682 108 G HN 0.790 nan 8.290 nan 0.000 0.522 109 E N 0.135 120.346 120.200 0.019 0.000 2.608 109 E HA 0.141 4.491 4.350 0.000 0.000 0.259 109 E C 0.550 177.195 176.600 0.074 0.000 0.951 109 E CA -0.113 56.306 56.400 0.031 0.000 0.945 109 E CB 0.113 29.819 29.700 0.011 0.000 0.916 109 E HN 0.425 nan 8.360 nan 0.000 0.477 110 I N 6.776 127.371 120.570 0.041 0.000 2.322 110 I HA 0.136 4.306 4.170 0.000 0.000 0.292 110 I C 0.254 176.356 176.117 -0.025 0.000 1.060 110 I CA -0.348 60.967 61.300 0.024 0.000 1.309 110 I CB 0.420 38.438 38.000 0.030 0.000 1.415 110 I HN 0.420 nan 8.210 nan 0.000 0.492 111 I N 6.742 127.232 120.570 -0.133 0.000 2.371 111 I HA 0.129 4.299 4.170 0.000 0.000 0.290 111 I C 0.352 176.319 176.117 -0.250 0.000 1.028 111 I CA -0.473 60.688 61.300 -0.232 0.000 1.345 111 I CB 0.399 38.124 38.000 -0.459 0.000 1.407 111 I HN 0.527 nan 8.210 nan 0.000 0.501 112 N N 5.340 123.982 118.700 -0.098 0.000 2.497 112 N HA 0.303 5.043 4.740 0.000 0.000 0.268 112 N C 0.094 175.607 175.510 0.006 0.000 1.171 112 N CA 0.021 53.057 53.050 -0.023 0.000 0.948 112 N CB 1.926 40.423 38.487 0.016 0.000 1.069 112 N HN 0.753 nan 8.380 nan 0.000 0.460 113 A N 3.552 126.429 122.820 0.096 0.000 3.324 113 A HA 0.359 4.680 4.320 0.000 0.000 0.196 113 A C 0.194 177.881 177.584 0.172 0.000 1.506 113 A CA -0.216 51.950 52.037 0.214 0.000 1.687 113 A CB -0.122 19.128 19.000 0.417 0.000 1.570 113 A HN 0.662 nan 8.150 nan 0.000 0.533 114 N N -0.703 118.122 118.700 0.209 0.000 2.476 114 N HA 0.489 5.229 4.740 0.000 0.000 0.275 114 N C -0.020 175.473 175.510 -0.028 0.000 1.190 114 N CA -0.264 52.829 53.050 0.071 0.000 0.977 114 N CB 0.970 39.505 38.487 0.079 0.000 1.200 114 N HN 0.459 nan 8.380 nan 0.000 0.515 115 K N -0.540 119.598 120.400 -0.438 0.000 2.558 115 K HA 0.093 4.414 4.320 0.000 0.000 0.215 115 K C -1.105 174.769 176.600 -1.211 0.000 1.298 115 K CA 0.093 56.101 56.287 -0.464 0.000 1.008 115 K CB 0.556 32.947 32.500 -0.182 0.000 1.073 115 K HN 0.736 nan 8.250 nan 0.000 0.606 116 D N -1.826 117.546 120.400 -1.714 0.000 2.851 116 D HA 0.153 4.793 4.640 0.000 0.000 0.339 116 D C 0.359 176.042 176.300 -1.028 0.000 1.347 116 D CA -0.779 52.254 54.000 -1.612 0.000 0.888 116 D CB 0.492 40.906 40.800 -0.644 0.000 1.431 116 D HN -0.271 nan 8.370 nan 0.000 0.509 117 R N -0.891 119.368 120.500 -0.401 0.000 2.093 117 R HA 0.190 4.530 4.340 0.000 0.000 0.224 117 R C 0.732 177.019 176.300 -0.021 0.000 1.101 117 R CA 0.921 57.008 56.100 -0.023 0.000 0.979 117 R CB -0.152 30.200 30.300 0.087 0.000 0.877 117 R HN 0.409 nan 8.270 nan 0.000 0.441 118 N N -0.598 118.060 118.700 -0.070 0.000 2.239 118 N HA 0.075 4.816 4.740 0.000 0.000 0.208 118 N C -0.347 175.151 175.510 -0.021 0.000 1.200 118 N CA 0.081 53.121 53.050 -0.016 0.000 0.895 118 N CB 0.901 39.385 38.487 -0.005 0.000 1.085 118 N HN -0.088 nan 8.380 nan 0.000 0.500 119 S N 1.488 117.150 115.700 -0.063 0.000 2.549 119 S HA 0.290 4.760 4.470 0.000 0.000 0.283 119 S C 0.549 175.145 174.600 -0.007 0.000 1.320 119 S CA -0.177 57.997 58.200 -0.043 0.000 1.058 119 S CB 0.964 64.119 63.200 -0.074 0.000 0.882 119 S HN 0.097 nan 8.310 nan 0.000 0.498 120 I N 2.891 123.473 120.570 0.020 0.000 2.342 120 I HA 0.282 4.452 4.170 0.000 0.000 0.291 120 I C -0.562 175.587 176.117 0.053 0.000 1.010 120 I CA -0.497 60.836 61.300 0.056 0.000 1.308 120 I CB 1.174 39.210 38.000 0.061 0.000 1.400 120 I HN 0.240 nan 8.210 nan 0.000 0.488 121 V N 5.573 125.540 119.914 0.087 0.000 2.384 121 V HA 0.368 4.488 4.120 0.000 0.000 0.287 121 V C 0.022 176.183 176.094 0.112 0.000 1.020 121 V CA -0.372 61.982 62.300 0.090 0.000 0.850 121 V CB 1.722 33.613 31.823 0.113 0.000 0.987 121 V HN 0.722 nan 8.190 nan 0.000 0.436 122 T N 6.355 120.947 114.554 0.064 0.000 2.823 122 T HA 0.629 4.979 4.350 0.000 0.000 0.279 122 T C -0.519 174.183 174.700 0.003 0.000 0.998 122 T CA -0.343 61.778 62.100 0.036 0.000 0.994 122 T CB 1.218 70.074 68.868 -0.020 0.000 0.960 122 T HN 0.254 nan 8.240 nan 0.000 0.448 123 I N 3.261 123.805 120.570 -0.042 0.000 2.474 123 I HA 0.401 4.571 4.170 0.000 0.000 0.294 123 I C 0.016 175.928 176.117 -0.342 0.000 1.005 123 I CA -1.001 60.233 61.300 -0.110 0.000 1.113 123 I CB 1.726 39.708 38.000 -0.030 0.000 1.289 123 I HN 0.592 nan 8.210 nan 0.000 0.436 124 N N 4.976 123.537 118.700 -0.232 0.000 2.430 124 N HA 0.475 5.215 4.740 0.000 0.000 0.292 124 N C -1.172 174.251 175.510 -0.145 0.000 1.051 124 N CA -0.325 52.576 53.050 -0.249 0.000 0.917 124 N CB 1.077 39.515 38.487 -0.081 0.000 1.164 124 N HN 0.191 nan 8.380 nan 0.000 0.484 125 F N 1.454 121.461 119.950 0.095 0.000 2.350 125 F HA 0.391 4.918 4.527 0.000 0.000 0.365 125 F C 0.071 175.943 175.800 0.120 0.000 1.122 125 F CA -0.962 57.113 58.000 0.124 0.000 1.139 125 F CB 0.376 39.425 39.000 0.081 0.000 1.220 125 F HN 0.264 nan 8.300 nan 0.000 0.499 126 N N 5.223 124.110 118.700 0.312 0.000 2.573 126 N HA 0.336 5.076 4.740 0.000 0.000 0.262 126 N C -2.402 173.218 175.510 0.183 0.000 1.029 126 N CA -0.908 52.261 53.050 0.198 0.000 0.882 126 N CB 1.822 40.389 38.487 0.135 0.000 1.204 126 N HN 0.358 nan 8.380 nan 0.000 0.519 127 P HA 0.507 nan 4.420 nan 0.000 0.279 127 P C -2.819 174.596 177.300 0.192 0.000 1.276 127 P CA -1.315 61.875 63.100 0.151 0.000 0.801 127 P CB -0.121 31.647 31.700 0.114 0.000 1.127 128 P HA 0.060 nan 4.420 nan 0.000 0.264 128 P C -0.129 177.207 177.300 0.061 0.000 1.179 128 P CA 0.524 63.739 63.100 0.192 0.000 0.763 128 P CB 0.134 31.958 31.700 0.206 0.000 0.806 129 I N 2.967 123.492 120.570 -0.075 0.000 2.452 129 I HA 0.068 4.238 4.170 0.000 0.000 0.287 129 I C 1.167 177.121 176.117 -0.271 0.000 1.079 129 I CA 0.091 61.162 61.300 -0.382 0.000 1.387 129 I CB 0.153 37.699 38.000 -0.756 0.000 1.404 129 I HN 0.162 nan 8.210 nan 0.000 0.522 130 K N 6.739 126.958 120.400 -0.300 0.000 2.268 130 K HA 0.710 5.031 4.320 0.000 0.000 0.276 130 K C -1.015 175.449 176.600 -0.228 0.000 1.080 130 K CA -0.279 55.811 56.287 -0.328 0.000 0.910 130 K CB 0.808 33.160 32.500 -0.246 0.000 1.163 130 K HN 0.757 nan 8.250 nan 0.000 0.465 131 A N 3.938 126.632 122.820 -0.209 0.000 2.594 131 A HA 0.402 4.722 4.320 0.000 0.000 0.295 131 A C -0.121 177.431 177.584 -0.053 0.000 1.071 131 A CA -0.790 51.219 52.037 -0.047 0.000 0.685 131 A CB 1.521 20.575 19.000 0.089 0.000 1.285 131 A HN 0.863 nan 8.150 nan 0.000 0.405 132 R N 0.060 120.530 120.500 -0.050 0.000 2.128 132 R HA 0.245 4.585 4.340 0.000 0.000 0.211 132 R C -0.033 176.286 176.300 0.031 0.000 1.067 132 R CA 1.059 57.138 56.100 -0.035 0.000 1.010 132 R CB 0.235 30.497 30.300 -0.063 0.000 0.922 132 R HN 0.642 nan 8.270 nan 0.000 0.457 133 S N -0.032 115.651 115.700 -0.029 0.000 2.568 133 S HA 0.536 5.006 4.470 0.000 0.000 0.293 133 S C -0.963 173.650 174.600 0.022 0.000 1.089 133 S CA -0.658 57.555 58.200 0.022 0.000 0.945 133 S CB 2.576 65.791 63.200 0.025 0.000 1.077 133 S HN 0.141 nan 8.310 nan 0.000 0.485 134 I N 1.127 121.779 120.570 0.138 0.000 2.802 134 I HA 0.753 4.923 4.170 0.000 0.000 0.298 134 I C -1.610 174.674 176.117 0.278 0.000 1.176 134 I CA -0.765 60.633 61.300 0.164 0.000 1.025 134 I CB 1.777 39.674 38.000 -0.171 0.000 1.243 134 I HN 0.791 nan 8.210 nan 0.000 0.424 135 A N 7.532 130.558 122.820 0.343 0.000 2.359 135 A HA 0.616 4.936 4.320 0.000 0.000 0.303 135 A C -1.366 176.325 177.584 0.178 0.000 1.066 135 A CA -0.486 51.676 52.037 0.209 0.000 0.730 135 A CB 1.378 20.444 19.000 0.110 0.000 1.211 135 A HN 0.721 nan 8.150 nan 0.000 0.439 136 I N 2.814 123.357 120.570 -0.045 0.000 2.331 136 I HA 0.387 4.557 4.170 0.000 0.000 0.292 136 I C -0.741 175.275 176.117 -0.167 0.000 0.998 136 I CA -0.350 60.881 61.300 -0.114 0.000 1.267 136 I CB 0.440 38.152 38.000 -0.481 0.000 1.386 136 I HN 0.668 nan 8.210 nan 0.000 0.476 137 H N 7.651 126.786 119.070 0.108 0.000 2.736 137 H HA 0.332 4.888 4.556 0.000 0.000 0.271 137 H C -2.456 173.000 175.328 0.214 0.000 1.184 137 H CA -1.682 54.465 56.048 0.165 0.000 1.378 137 H CB 1.006 30.860 29.762 0.154 0.000 1.428 137 H HN 0.389 nan 8.280 nan 0.000 0.500 138 P HA -0.040 nan 4.420 nan 0.000 0.264 138 P C 0.743 178.199 177.300 0.261 0.000 1.193 138 P CA 0.152 63.416 63.100 0.273 0.000 0.763 138 P CB 1.205 33.024 31.700 0.199 0.000 0.810 139 Q N 0.715 120.670 119.800 0.258 0.000 2.462 139 Q HA 0.101 4.441 4.340 0.000 0.000 0.224 139 Q C 0.820 176.939 176.000 0.199 0.000 0.911 139 Q CA 1.285 57.209 55.803 0.201 0.000 0.925 139 Q CB -0.118 28.714 28.738 0.157 0.000 1.063 139 Q HN 0.573 nan 8.270 nan 0.000 0.572 140 T N -1.286 113.392 114.554 0.206 0.000 2.901 140 T HA 0.688 5.038 4.350 0.000 0.000 0.293 140 T C -0.660 174.179 174.700 0.232 0.000 1.084 140 T CA -0.797 61.392 62.100 0.149 0.000 1.008 140 T CB 1.868 70.763 68.868 0.045 0.000 1.170 140 T HN 0.180 nan 8.240 nan 0.000 0.509 141 Y N -1.039 119.258 120.300 -0.005 0.000 2.705 141 Y HA 0.680 5.230 4.550 0.000 0.000 0.332 141 Y C -1.233 174.569 175.900 -0.164 0.000 1.221 141 Y CA -1.341 56.725 58.100 -0.056 0.000 1.059 141 Y CB 1.366 39.773 38.460 -0.089 0.000 1.298 141 Y HN 0.746 nan 8.280 nan 0.000 0.459 142 N N 1.965 120.542 118.700 -0.205 0.000 2.524 142 N HA 0.263 5.003 4.740 0.000 0.000 0.261 142 N C -0.691 174.591 175.510 -0.380 0.000 0.998 142 N CA 0.033 52.769 53.050 -0.524 0.000 0.915 142 N CB 0.525 38.255 38.487 -1.261 0.000 1.187 142 N HN 0.935 nan 8.380 nan 0.000 0.507 143 N N 1.482 120.083 118.700 -0.164 0.000 1.771 143 N HA -0.258 4.482 4.740 0.000 0.000 0.215 143 N C -0.486 175.148 175.510 0.206 0.000 0.901 143 N CA 1.744 54.783 53.050 -0.020 0.000 4.070 143 N CB -0.976 37.432 38.487 -0.131 0.000 0.698 143 N HN 0.858 nan 8.380 nan 0.000 0.274 144 H N -0.732 118.356 119.070 0.030 0.000 3.046 144 H HA 0.617 5.173 4.556 0.000 0.000 0.361 144 H C -0.824 174.311 175.328 -0.322 0.000 1.235 144 H CA -0.613 55.313 56.048 -0.204 0.000 1.146 144 H CB 1.060 30.675 29.762 -0.245 0.000 1.859 144 H HN 0.045 nan 8.280 nan 0.000 0.548 145 I N 3.315 123.431 120.570 -0.756 0.000 2.389 145 I HA 0.196 4.366 4.170 0.000 0.000 0.295 145 I C -0.428 175.465 176.117 -0.372 0.000 1.117 145 I CA 0.600 61.591 61.300 -0.516 0.000 1.317 145 I CB 0.070 37.681 38.000 -0.648 0.000 1.431 145 I HN 0.327 nan 8.210 nan 0.000 0.521 146 S N 6.962 122.566 115.700 -0.161 0.000 2.614 146 S HA 0.776 5.246 4.470 0.000 0.000 0.275 146 S C -0.758 173.878 174.600 0.060 0.000 1.161 146 S CA -0.652 57.481 58.200 -0.111 0.000 0.969 146 S CB 2.020 65.201 63.200 -0.033 0.000 1.059 146 S HN 0.468 nan 8.310 nan 0.000 0.482 147 L N 0.691 121.982 121.223 0.113 0.000 2.600 147 L HA 0.823 5.164 4.340 0.000 0.000 0.257 147 L C -1.077 175.907 176.870 0.191 0.000 1.048 147 L CA -0.955 53.982 54.840 0.161 0.000 0.869 147 L CB 1.491 43.614 42.059 0.106 0.000 1.482 147 L HN 0.507 nan 8.230 nan 0.000 0.408 148 R N 0.591 121.217 120.500 0.210 0.000 2.807 148 R HA 0.841 5.181 4.340 0.000 0.000 0.276 148 R C -1.764 174.765 176.300 0.381 0.000 0.979 148 R CA -0.508 55.767 56.100 0.292 0.000 0.928 148 R CB 2.290 32.744 30.300 0.257 0.000 1.191 148 R HN 0.847 nan 8.270 nan 0.000 0.471 149 W N 0.318 121.642 121.300 0.040 0.000 3.005 149 W HA 0.636 5.296 4.660 0.000 0.000 0.343 149 W C -1.778 174.717 176.519 -0.041 0.000 1.243 149 W CA -0.978 56.367 57.345 -0.000 0.000 1.186 149 W CB 0.677 30.109 29.460 -0.047 0.000 1.453 149 W HN 0.517 nan 8.180 nan 0.000 0.575 150 E N 0.890 121.007 120.200 -0.140 0.000 2.356 150 E HA 0.703 5.053 4.350 0.000 0.000 0.275 150 E C -2.101 174.146 176.600 -0.589 0.000 0.904 150 E CA -0.667 55.431 56.400 -0.503 0.000 0.757 150 E CB 2.078 31.494 29.700 -0.473 0.000 1.232 150 E HN 0.523 nan 8.360 nan 0.000 0.442 151 L N 3.961 124.753 121.223 -0.718 0.000 2.341 151 L HA 0.537 4.877 4.340 0.000 0.000 0.278 151 L C -0.980 175.635 176.870 -0.424 0.000 1.005 151 L CA -0.872 53.705 54.840 -0.438 0.000 0.818 151 L CB 1.045 42.861 42.059 -0.406 0.000 1.259 151 L HN 0.559 nan 8.230 nan 0.000 0.418 152 Y N 1.841 122.214 120.300 0.121 0.000 2.360 152 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 152 Y C 0.328 176.358 175.900 0.216 0.000 1.039 152 Y CA -0.669 57.503 58.100 0.119 0.000 1.109 152 Y CB 1.881 40.368 38.460 0.045 0.000 1.201 152 Y HN 0.580 nan 8.280 nan 0.000 0.458 153 A N 2.862 125.824 122.820 0.236 0.000 2.469 153 A HA 0.734 5.054 4.320 0.000 0.000 0.299 153 A C -1.183 176.433 177.584 0.052 0.000 1.098 153 A CA -0.962 51.123 52.037 0.081 0.000 0.737 153 A CB 1.089 20.013 19.000 -0.128 0.000 1.312 153 A HN 0.783 nan 8.150 nan 0.000 0.414 154 L N 2.118 123.352 121.223 0.018 0.000 2.485 154 L HA 0.240 4.580 4.340 0.000 0.000 0.275 154 L C -1.673 175.172 176.870 -0.041 0.000 1.207 154 L CA -1.293 53.537 54.840 -0.015 0.000 0.855 154 L CB 0.209 42.233 42.059 -0.059 0.000 1.114 154 L HN 0.513 nan 8.230 nan 0.000 0.485 155 P HA 0.044 nan 4.420 nan 0.000 0.269 155 P C -0.495 176.747 177.300 -0.096 0.000 1.215 155 P CA -0.365 62.697 63.100 -0.062 0.000 0.780 155 P CB 0.486 32.148 31.700 -0.063 0.000 0.898 156 V N 3.370 123.229 119.914 -0.091 0.000 2.673 156 V HA -0.009 4.111 4.120 0.000 0.000 0.303 156 V C 1.215 177.194 176.094 -0.193 0.000 1.046 156 V CA 0.044 62.276 62.300 -0.114 0.000 1.126 156 V CB -0.363 31.414 31.823 -0.076 0.000 0.934 156 V HN 0.452 nan 8.190 nan 0.000 0.487 157 K N 3.213 123.422 120.400 -0.318 0.000 2.382 157 K HA 0.080 4.400 4.320 0.000 0.000 0.275 157 K C 1.608 177.929 176.600 -0.465 0.000 1.009 157 K CA 0.590 56.527 56.287 -0.583 0.000 0.970 157 K CB 0.775 32.471 32.500 -1.341 0.000 0.934 157 K HN 0.919 nan 8.250 nan 0.000 0.479 158 S N 1.725 117.198 115.700 -0.379 0.000 2.441 158 S HA -0.236 4.234 4.470 0.000 0.000 0.242 158 S C 1.539 176.063 174.600 -0.126 0.000 1.018 158 S CA 1.536 59.606 58.200 -0.217 0.000 0.988 158 S CB -0.670 62.412 63.200 -0.198 0.000 0.778 158 S HN 0.671 nan 8.310 nan 0.000 0.498 159 Y N 2.668 122.938 120.300 -0.050 0.000 2.461 159 Y HA 0.535 5.085 4.550 0.000 0.000 0.277 159 Y C 0.611 176.620 175.900 0.181 0.000 1.182 159 Y CA -1.172 56.947 58.100 0.032 0.000 1.276 159 Y CB -1.272 37.172 38.460 -0.027 0.000 1.087 159 Y HN 0.370 nan 8.280 nan 0.000 0.519 160 S N -0.031 115.827 115.700 0.263 0.000 2.687 160 S HA 0.315 4.785 4.470 0.000 0.000 0.283 160 S C 0.025 174.723 174.600 0.164 0.000 1.170 160 S CA -0.468 57.877 58.200 0.243 0.000 1.008 160 S CB 0.489 63.767 63.200 0.130 0.000 1.026 160 S HN 0.509 nan 8.310 nan 0.000 0.541 161 N N 0.135 118.905 118.700 0.116 0.000 2.714 161 N HA -0.115 4.625 4.740 0.000 0.000 0.252 161 N C -2.627 172.904 175.510 0.035 0.000 1.014 161 N CA 0.771 53.858 53.050 0.061 0.000 0.735 161 N CB -1.473 37.039 38.487 0.042 0.000 0.924 161 N HN 0.635 nan 8.380 nan 0.000 0.540 162 P HA 0.175 nan 4.420 nan 0.000 0.275 162 P C -0.335 176.893 177.300 -0.119 0.000 1.228 162 P CA -0.041 62.967 63.100 -0.155 0.000 0.786 162 P CB 1.217 32.731 31.700 -0.311 0.000 0.927 163 S N 0.421 116.046 115.700 -0.126 0.000 2.608 163 S HA 0.527 4.997 4.470 0.000 0.000 0.291 163 S C -0.248 174.330 174.600 -0.036 0.000 1.146 163 S CA -0.611 57.565 58.200 -0.040 0.000 1.043 163 S CB 1.105 64.332 63.200 0.046 0.000 1.037 163 S HN 0.246 nan 8.310 nan 0.000 0.520 164 V N 2.646 122.564 119.914 0.007 0.000 2.588 164 V HA 0.472 4.592 4.120 0.000 0.000 0.304 164 V C -0.589 175.535 176.094 0.050 0.000 1.042 164 V CA -0.691 61.614 62.300 0.009 0.000 0.877 164 V CB 1.817 33.615 31.823 -0.041 0.000 0.996 164 V HN 0.824 nan 8.190 nan 0.000 0.425 165 Q N 2.326 122.198 119.800 0.120 0.000 2.387 165 Q HA 0.856 5.196 4.340 0.000 0.000 0.273 165 Q C -1.597 174.417 176.000 0.024 0.000 1.089 165 Q CA -0.828 55.007 55.803 0.054 0.000 0.824 165 Q CB 3.194 31.911 28.738 -0.035 0.000 1.367 165 Q HN 0.517 nan 8.270 nan 0.000 0.443 166 V N 0.149 120.002 119.914 -0.101 0.000 2.841 166 V HA 0.894 5.014 4.120 0.000 0.000 0.310 166 V C -0.187 175.608 176.094 -0.499 0.000 1.090 166 V CA -0.399 61.677 62.300 -0.374 0.000 0.930 166 V CB 2.035 33.744 31.823 -0.189 0.000 1.014 166 V HN 0.971 nan 8.190 nan 0.000 0.425 167 G N 3.029 111.233 108.800 -0.993 0.000 2.561 167 G HA2 0.712 4.672 3.960 0.000 0.000 0.310 167 G HA3 0.712 4.672 3.960 0.000 0.000 0.310 167 G C -1.649 173.220 174.900 -0.052 0.000 1.292 167 G CA -0.264 44.638 45.100 -0.329 0.000 0.811 167 G HN 0.846 nan 8.290 nan 0.000 0.482 168 E N -1.803 118.544 120.200 0.245 0.000 2.340 168 E HA 0.719 5.069 4.350 0.000 0.000 0.273 168 E C -1.763 175.036 176.600 0.331 0.000 0.891 168 E CA -1.087 55.487 56.400 0.291 0.000 0.757 168 E CB 2.885 32.682 29.700 0.162 0.000 1.231 168 E HN 0.909 nan 8.360 nan 0.000 0.439 169 V N 1.124 121.254 119.914 0.361 0.000 2.971 169 V HA 0.711 4.831 4.120 0.000 0.000 0.309 169 V C -1.489 174.861 176.094 0.427 0.000 1.130 169 V CA -0.263 62.238 62.300 0.335 0.000 0.964 169 V CB 2.396 34.392 31.823 0.289 0.000 1.029 169 V HN 0.853 nan 8.190 nan 0.000 0.427 170 S N 3.925 119.804 115.700 0.299 0.000 2.627 170 S HA 0.590 5.060 4.470 0.000 0.000 0.283 170 S C 0.730 175.150 174.600 -0.300 0.000 1.127 170 S CA -0.588 57.664 58.200 0.087 0.000 0.863 170 S CB 1.897 65.095 63.200 -0.003 0.000 1.121 170 S HN 0.689 nan 8.310 nan 0.000 0.479 171 I N 1.448 121.578 120.570 -0.733 0.000 2.252 171 I HA -0.011 4.159 4.170 0.000 0.000 0.245 171 I C 2.012 177.921 176.117 -0.345 0.000 1.102 171 I CA 1.233 62.077 61.300 -0.759 0.000 1.385 171 I CB -0.633 36.949 38.000 -0.695 0.000 1.064 171 I HN 0.996 nan 8.210 nan 0.000 0.414 172 G N 1.779 110.436 108.800 -0.239 0.000 2.180 172 G HA2 -0.313 3.648 3.960 0.000 0.000 0.263 172 G HA3 -0.313 3.648 3.960 0.000 0.000 0.263 172 G C -0.092 174.715 174.900 -0.156 0.000 0.989 172 G CA 0.967 45.979 45.100 -0.148 0.000 0.692 172 G HN 0.635 nan 8.290 nan 0.000 0.526 173 D N -3.844 116.430 120.400 -0.210 0.000 2.779 173 D HA 0.434 5.074 4.640 0.000 0.000 0.331 173 D C 0.662 176.787 176.300 -0.290 0.000 1.331 173 D CA -0.995 52.873 54.000 -0.222 0.000 0.866 173 D CB -0.117 40.588 40.800 -0.157 0.000 1.409 173 D HN -0.150 nan 8.370 nan 0.000 0.486 174 R N 0.017 120.348 120.500 -0.281 0.000 2.363 174 R HA 0.270 4.610 4.340 0.000 0.000 0.236 174 R C 1.138 177.333 176.300 -0.175 0.000 0.966 174 R CA 0.049 55.969 56.100 -0.300 0.000 1.100 174 R CB -0.784 29.337 30.300 -0.298 0.000 1.125 174 R HN 0.451 nan 8.270 nan 0.000 0.514 175 S N 1.071 116.685 115.700 -0.144 0.000 2.392 175 S HA -0.105 4.365 4.470 0.000 0.000 0.232 175 S C 1.703 176.271 174.600 -0.052 0.000 1.041 175 S CA 1.057 59.205 58.200 -0.087 0.000 1.026 175 S CB -0.029 63.122 63.200 -0.081 0.000 0.845 175 S HN 0.332 nan 8.310 nan 0.000 0.465 176 L N 1.033 122.222 121.223 -0.056 0.000 2.607 176 L HA 0.221 4.561 4.340 0.000 0.000 0.228 176 L C 1.459 178.332 176.870 0.005 0.000 1.123 176 L CA 0.112 54.953 54.840 0.002 0.000 0.890 176 L CB -0.315 41.768 42.059 0.039 0.000 1.103 176 L HN 0.205 nan 8.230 nan 0.000 0.468 177 N N 0.004 118.681 118.700 -0.038 0.000 2.461 177 N HA -0.044 4.696 4.740 0.000 0.000 0.188 177 N C 0.230 175.735 175.510 -0.007 0.000 1.134 177 N CA 0.139 53.176 53.050 -0.021 0.000 0.878 177 N CB 0.394 38.829 38.487 -0.087 0.000 0.972 177 N HN 0.323 nan 8.380 nan 0.000 0.456 178 S N -2.950 112.747 115.700 -0.006 0.000 2.819 178 S HA 0.840 5.310 4.470 0.000 0.000 0.299 178 S C 0.160 174.765 174.600 0.009 0.000 1.192 178 S CA -0.423 57.774 58.200 -0.004 0.000 0.847 178 S CB 1.237 64.429 63.200 -0.014 0.000 1.224 178 S HN 0.349 nan 8.310 nan 0.000 0.537 179 G N -0.413 108.393 108.800 0.009 0.000 2.782 179 G HA2 0.270 4.231 3.960 0.000 0.000 0.228 179 G HA3 0.270 4.231 3.960 0.000 0.000 0.228 179 G C -0.304 174.614 174.900 0.030 0.000 1.372 179 G CA -0.021 45.091 45.100 0.020 0.000 0.862 179 G HN 1.757 nan 8.290 nan 0.000 0.547 180 T N -1.035 113.543 114.554 0.039 0.000 2.883 180 T HA 0.825 5.175 4.350 0.000 0.000 0.301 180 T C 0.860 175.600 174.700 0.068 0.000 1.158 180 T CA 1.655 63.783 62.100 0.047 0.000 1.007 180 T CB 1.066 69.955 68.868 0.036 0.000 1.186 180 T HN 2.951 nan 8.240 nan 0.000 0.499 181 G N 1.872 110.724 108.800 0.086 0.000 2.697 181 G HA2 -0.158 3.802 3.960 0.000 0.000 0.240 181 G HA3 -0.158 3.802 3.960 0.000 0.000 0.240 181 G C 0.112 175.111 174.900 0.165 0.000 1.346 181 G CA -0.040 45.132 45.100 0.120 0.000 0.887 181 G HN 1.463 nan 8.290 nan 0.000 0.569 182 S N 0.189 115.992 115.700 0.172 0.000 2.466 182 S HA 0.489 4.959 4.470 0.000 0.000 0.286 182 S C 0.662 175.346 174.600 0.141 0.000 1.221 182 S CA 0.437 58.750 58.200 0.188 0.000 1.091 182 S CB -0.215 63.053 63.200 0.114 0.000 0.956 182 S HN 0.651 nan 8.310 nan 0.000 0.501 183 R N 2.539 123.141 120.500 0.169 0.000 2.621 183 R HA 0.587 4.927 4.340 0.000 0.000 0.292 183 R C -0.540 175.847 176.300 0.145 0.000 0.969 183 R CA -0.650 55.527 56.100 0.128 0.000 0.887 183 R CB 2.145 32.512 30.300 0.111 0.000 1.180 183 R HN 0.686 nan 8.270 nan 0.000 0.450 184 T N -0.481 114.141 114.554 0.112 0.000 2.906 184 T HA 0.713 5.063 4.350 0.000 0.000 0.295 184 T C -0.880 173.881 174.700 0.102 0.000 1.061 184 T CA -0.804 61.371 62.100 0.126 0.000 1.000 184 T CB 1.640 70.568 68.868 0.099 0.000 1.103 184 T HN 0.366 nan 8.240 nan 0.000 0.486 185 I N 1.572 122.223 120.570 0.135 0.000 2.619 185 I HA 0.673 4.843 4.170 0.000 0.000 0.292 185 I C -1.457 174.744 176.117 0.140 0.000 1.100 185 I CA -1.012 60.341 61.300 0.089 0.000 1.043 185 I CB 2.223 40.239 38.000 0.027 0.000 1.239 185 I HN 0.703 nan 8.210 nan 0.000 0.420 186 V N 7.167 127.096 119.914 0.025 0.000 2.483 186 V HA 0.676 4.797 4.120 0.000 0.000 0.295 186 V C -0.148 175.833 176.094 -0.188 0.000 1.035 186 V CA -0.743 61.509 62.300 -0.079 0.000 0.896 186 V CB 1.494 33.200 31.823 -0.195 0.000 0.986 186 V HN 0.552 nan 8.190 nan 0.000 0.447 187 R N 2.797 123.208 120.500 -0.148 0.000 2.437 187 R HA 0.441 4.781 4.340 0.000 0.000 0.310 187 R C -0.656 175.411 176.300 -0.388 0.000 0.955 187 R CA -0.629 55.360 56.100 -0.185 0.000 0.851 187 R CB 1.231 31.597 30.300 0.110 0.000 1.161 187 R HN 0.735 nan 8.270 nan 0.000 0.446 188 H N 1.926 120.911 119.070 -0.142 0.000 2.620 188 H HA 0.252 4.808 4.556 0.000 0.000 0.313 188 H C -0.015 175.108 175.328 -0.343 0.000 1.075 188 H CA -0.355 55.548 56.048 -0.242 0.000 1.397 188 H CB 1.369 31.034 29.762 -0.162 0.000 1.446 188 H HN 0.091 nan 8.280 nan 0.000 0.493 189 V N 4.229 123.826 119.914 -0.527 0.000 2.435 189 V HA 0.172 4.292 4.120 0.000 0.000 0.290 189 V C 0.411 176.183 176.094 -0.536 0.000 1.030 189 V CA -0.809 61.117 62.300 -0.623 0.000 0.881 189 V CB 1.899 32.999 31.823 -1.204 0.000 0.983 189 V HN 0.605 nan 8.190 nan 0.000 0.445 190 K N 3.552 123.771 120.400 -0.302 0.000 2.213 190 K HA 0.529 4.849 4.320 0.000 0.000 0.270 190 K C -0.964 175.578 176.600 -0.097 0.000 1.002 190 K CA -0.588 55.561 56.287 -0.230 0.000 0.868 190 K CB 0.732 33.177 32.500 -0.092 0.000 1.093 190 K HN 0.421 nan 8.250 nan 0.000 0.454 191 F N 4.834 124.850 119.950 0.111 0.000 2.471 191 F HA 0.156 4.683 4.527 0.000 0.000 0.353 191 F C -1.206 174.619 175.800 0.043 0.000 1.113 191 F CA -1.981 56.101 58.000 0.136 0.000 1.262 191 F CB 0.284 39.343 39.000 0.098 0.000 1.146 191 F HN 0.577 nan 8.300 nan 0.000 0.578 192 P HA -0.131 nan 4.420 nan 0.000 0.216 192 P C -0.302 177.022 177.300 0.040 0.000 1.153 192 P CA 1.322 64.484 63.100 0.103 0.000 0.858 192 P CB 0.118 31.862 31.700 0.073 0.000 0.789 193 V N -0.944 118.956 119.914 -0.024 0.000 2.769 193 V HA 0.245 4.366 4.120 0.000 0.000 0.312 193 V C 0.141 176.176 176.094 -0.097 0.000 1.061 193 V CA -1.376 60.880 62.300 -0.073 0.000 0.931 193 V CB 1.973 33.711 31.823 -0.141 0.000 1.010 193 V HN -0.061 nan 8.190 nan 0.000 0.433 194 E N 1.955 122.145 120.200 -0.016 0.000 2.360 194 E HA 0.253 4.604 4.350 0.000 0.000 0.269 194 E C -1.196 175.403 176.600 -0.001 0.000 1.022 194 E CA -0.350 56.089 56.400 0.064 0.000 0.887 194 E CB 0.538 30.297 29.700 0.098 0.000 0.990 194 E HN 0.465 nan 8.360 nan 0.000 0.426 195 F N 3.218 123.228 119.950 0.099 0.000 2.380 195 F HA 0.118 4.645 4.527 0.000 0.000 0.325 195 F C 1.261 177.079 175.800 0.030 0.000 1.136 195 F CA -0.289 57.718 58.000 0.013 0.000 1.171 195 F CB 0.637 39.607 39.000 -0.051 0.000 1.230 195 F HN 0.510 nan 8.300 nan 0.000 0.554 196 L N 0.377 121.745 121.223 0.241 0.000 2.179 196 L HA 0.005 4.345 4.340 0.000 0.000 0.208 196 L C 0.769 177.709 176.870 0.116 0.000 1.096 196 L CA 0.662 55.585 54.840 0.137 0.000 0.779 196 L CB -0.476 41.640 42.059 0.096 0.000 0.922 196 L HN 0.652 nan 8.230 nan 0.000 0.443 197 S N -2.342 113.422 115.700 0.107 0.000 2.732 197 S HA 0.521 4.991 4.470 0.000 0.000 0.293 197 S C -0.495 174.110 174.600 0.009 0.000 1.159 197 S CA -0.925 57.308 58.200 0.054 0.000 0.847 197 S CB 1.739 64.956 63.200 0.029 0.000 1.169 197 S HN -0.222 nan 8.310 nan 0.000 0.501 198 V N 3.679 123.595 119.914 0.002 0.000 2.479 198 V HA 0.305 4.425 4.120 0.000 0.000 0.281 198 V C -1.573 174.438 176.094 -0.140 0.000 1.031 198 V CA -0.836 61.455 62.300 -0.015 0.000 1.038 198 V CB -0.071 31.765 31.823 0.021 0.000 0.981 198 V HN 0.788 nan 8.190 nan 0.000 0.478 199 P HA 0.421 nan 4.420 nan 0.000 0.277 199 P C -0.489 176.682 177.300 -0.215 0.000 1.271 199 P CA -0.544 62.266 63.100 -0.485 0.000 0.795 199 P CB 1.323 32.408 31.700 -1.025 0.000 1.101 200 I N -0.573 119.891 120.570 -0.176 0.000 2.566 200 I HA 0.289 4.459 4.170 0.000 0.000 0.303 200 I C -0.151 175.872 176.117 -0.157 0.000 0.983 200 I CA -0.878 60.370 61.300 -0.085 0.000 1.235 200 I CB 1.641 39.678 38.000 0.061 0.000 1.386 200 I HN -0.037 nan 8.210 nan 0.000 0.494 201 V N 4.128 123.944 119.914 -0.164 0.000 2.419 201 V HA 0.288 4.408 4.120 0.000 0.000 0.287 201 V C -0.383 175.611 176.094 -0.167 0.000 1.017 201 V CA -0.501 61.653 62.300 -0.243 0.000 0.844 201 V CB 1.381 32.852 31.823 -0.587 0.000 1.011 201 V HN 0.764 nan 8.190 nan 0.000 0.429 202 S N 6.109 121.769 115.700 -0.067 0.000 2.585 202 S HA 0.808 5.278 4.470 0.000 0.000 0.277 202 S C -0.178 174.443 174.600 0.036 0.000 1.241 202 S CA -0.510 57.680 58.200 -0.017 0.000 1.041 202 S CB 1.564 64.774 63.200 0.017 0.000 0.987 202 S HN 0.748 nan 8.310 nan 0.000 0.512 203 I N -1.541 119.060 120.570 0.051 0.000 2.828 203 I HA 0.999 5.169 4.170 0.000 0.000 0.302 203 I C -0.284 175.979 176.117 0.242 0.000 1.101 203 I CA -1.050 60.336 61.300 0.143 0.000 1.031 203 I CB 2.187 40.168 38.000 -0.032 0.000 1.231 203 I HN 0.698 nan 8.210 nan 0.000 0.427 204 G N 2.404 111.438 108.800 0.390 0.000 2.719 204 G HA2 0.475 4.435 3.960 0.000 0.000 0.298 204 G HA3 0.475 4.435 3.960 0.000 0.000 0.298 204 G C -1.581 173.550 174.900 0.385 0.000 1.411 204 G CA -0.583 44.743 45.100 0.377 0.000 0.991 204 G HN 0.896 nan 8.290 nan 0.000 0.509 205 C N 2.056 121.490 119.300 0.224 0.000 2.593 205 C HA 0.596 5.056 4.460 0.000 0.000 0.409 205 C C 1.370 176.252 174.990 -0.179 0.000 1.304 205 C CA -0.359 58.461 59.018 -0.329 0.000 2.007 205 C CB -0.089 27.410 27.740 -0.401 0.000 2.614 205 C HN 0.838 nan 8.230 nan 0.000 0.585 206 K N 3.287 123.536 120.400 -0.252 0.000 2.483 206 K HA 0.320 4.640 4.320 0.000 0.000 0.206 206 K C -0.164 176.342 176.600 -0.157 0.000 1.086 206 K CA -0.259 55.951 56.287 -0.129 0.000 1.052 206 K CB 0.327 32.797 32.500 -0.050 0.000 0.904 206 K HN 0.565 nan 8.250 nan 0.000 0.557 207 K N 1.320 121.560 120.400 -0.267 0.000 2.565 207 K HA 0.283 4.603 4.320 0.000 0.000 0.251 207 K C -1.922 174.465 176.600 -0.355 0.000 0.956 207 K CA -0.635 55.512 56.287 -0.233 0.000 0.809 207 K CB 2.554 34.957 32.500 -0.162 0.000 1.267 207 K HN -0.026 nan 8.250 nan 0.000 0.438 208 V N 2.987 122.733 119.914 -0.280 0.000 2.588 208 V HA 0.354 4.474 4.120 0.000 0.000 0.304 208 V C -1.089 174.909 176.094 -0.160 0.000 1.042 208 V CA -0.634 61.471 62.300 -0.326 0.000 0.877 208 V CB 1.772 33.412 31.823 -0.305 0.000 0.996 208 V HN 0.763 nan 8.190 nan 0.000 0.425 209 D N 3.751 124.081 120.400 -0.116 0.000 2.363 209 D HA 0.692 5.332 4.640 0.000 0.000 0.258 209 D C -0.573 175.746 176.300 0.031 0.000 1.259 209 D CA 0.091 54.068 54.000 -0.039 0.000 0.921 209 D CB 1.482 42.281 40.800 -0.003 0.000 1.201 209 D HN 0.784 nan 8.370 nan 0.000 0.524 210 A N 2.663 125.504 122.820 0.035 0.000 2.556 210 A HA 0.586 4.906 4.320 0.000 0.000 0.294 210 A C -1.416 176.235 177.584 0.113 0.000 1.091 210 A CA -0.738 51.359 52.037 0.100 0.000 0.704 210 A CB 1.295 20.365 19.000 0.117 0.000 1.300 210 A HN 0.548 nan 8.150 nan 0.000 0.406 211 H N 0.436 119.529 119.070 0.039 0.000 2.467 211 H HA 0.566 5.122 4.556 -0.000 0.000 0.331 211 H C 0.996 176.331 175.328 0.012 0.000 1.120 211 H CA 0.886 56.946 56.048 0.019 0.000 1.270 211 H CB 1.244 31.017 29.762 0.018 0.000 1.466 211 H HN 0.856 nan 8.280 nan 0.000 0.504 212 T N 1.038 115.505 114.554 -0.144 0.000 2.802 212 T HA 0.062 4.412 4.350 0.000 0.000 0.305 212 T C 0.039 174.773 174.700 0.056 0.000 1.053 212 T CA -0.772 61.292 62.100 -0.060 0.000 1.058 212 T CB 0.789 69.589 68.868 -0.114 0.000 0.988 212 T HN 0.589 nan 8.240 nan 0.000 0.539 213 D N 0.226 120.631 120.400 0.009 0.000 2.440 213 D HA 0.223 4.863 4.640 0.000 0.000 0.239 213 D C -0.298 176.001 176.300 -0.002 0.000 1.084 213 D CA -0.595 53.418 54.000 0.021 0.000 0.843 213 D CB -0.339 40.446 40.800 -0.025 0.000 1.097 213 D HN 0.692 nan 8.370 nan 0.000 0.531 214 N N 3.300 122.010 118.700 0.018 0.000 2.702 214 N HA -0.240 4.501 4.740 0.000 0.000 0.261 214 N C 0.994 176.496 175.510 -0.014 0.000 0.965 214 N CA 0.966 54.019 53.050 0.004 0.000 0.795 214 N CB -0.675 37.814 38.487 0.004 0.000 0.909 214 N HN 0.778 nan 8.380 nan 0.000 0.546 215 G N -1.367 107.417 108.800 -0.027 0.000 2.176 215 G HA2 -0.380 3.580 3.960 0.000 0.000 0.253 215 G HA3 -0.380 3.580 3.960 0.000 0.000 0.253 215 G C -0.021 174.851 174.900 -0.047 0.000 0.979 215 G CA 0.416 45.492 45.100 -0.040 0.000 0.641 215 G HN 0.558 nan 8.290 nan 0.000 0.530 216 Q N 0.109 119.876 119.800 -0.055 0.000 2.274 216 Q HA 0.746 5.086 4.340 0.000 0.000 0.256 216 Q C 0.170 176.108 176.000 -0.103 0.000 0.927 216 Q CA -0.529 55.226 55.803 -0.081 0.000 0.939 216 Q CB 0.871 29.552 28.738 -0.095 0.000 1.201 216 Q HN 0.384 nan 8.270 nan 0.000 0.426 217 M N 3.644 123.183 119.600 -0.101 0.000 2.264 217 M HA 0.465 4.946 4.480 0.000 0.000 0.352 217 M C -1.397 174.771 176.300 -0.220 0.000 1.173 217 M CA 0.283 55.530 55.300 -0.088 0.000 1.075 217 M CB 0.971 33.565 32.600 -0.009 0.000 1.621 217 M HN 0.596 nan 8.290 nan 0.000 0.457 218 R N 5.645 125.988 120.500 -0.263 0.000 2.512 218 R HA 0.585 4.925 4.340 0.000 0.000 0.291 218 R C -1.869 174.331 176.300 -0.166 0.000 1.097 218 R CA -0.529 55.206 56.100 -0.608 0.000 0.940 218 R CB 1.518 31.049 30.300 -1.282 0.000 1.198 218 R HN 0.943 nan 8.270 nan 0.000 0.429 219 W N 1.910 123.217 121.300 0.011 0.000 3.248 219 W HA 0.594 5.254 4.660 -0.000 0.000 0.311 219 W C -1.799 174.977 176.519 0.429 0.000 1.258 219 W CA -0.688 56.813 57.345 0.260 0.000 1.191 219 W CB 1.408 30.982 29.460 0.190 0.000 1.389 219 W HN 0.536 nan 8.180 nan 0.000 0.561 220 E N 0.890 121.592 120.200 0.837 0.000 2.366 220 E HA 0.602 4.952 4.350 0.000 0.000 0.278 220 E C -1.147 175.777 176.600 0.539 0.000 0.923 220 E CA -0.675 56.083 56.400 0.596 0.000 0.761 220 E CB 2.597 32.479 29.700 0.302 0.000 1.231 220 E HN 0.785 nan 8.360 nan 0.000 0.443 221 G N 2.437 111.436 108.800 0.332 0.000 2.542 221 G HA2 0.546 4.506 3.960 0.000 0.000 0.311 221 G HA3 0.546 4.506 3.960 0.000 0.000 0.311 221 G C -1.487 173.243 174.900 -0.283 0.000 1.298 221 G CA -0.450 44.512 45.100 -0.231 0.000 0.973 221 G HN 0.303 nan 8.290 nan 0.000 0.487 222 K N 0.773 120.988 120.400 -0.309 0.000 2.507 222 K HA 0.482 4.802 4.320 0.000 0.000 0.251 222 K C -0.239 176.252 176.600 -0.182 0.000 0.943 222 K CA -0.605 55.570 56.287 -0.188 0.000 0.794 222 K CB 1.682 34.120 32.500 -0.103 0.000 1.188 222 K HN 0.636 nan 8.250 nan 0.000 0.428 223 S N 2.742 118.359 115.700 -0.137 0.000 2.452 223 S HA 0.384 4.854 4.470 0.000 0.000 0.284 223 S C -0.341 174.255 174.600 -0.005 0.000 1.171 223 S CA -0.531 57.647 58.200 -0.037 0.000 1.064 223 S CB 1.242 64.310 63.200 -0.220 0.000 0.967 223 S HN 0.654 nan 8.310 nan 0.000 0.484 224 E N 1.445 121.691 120.200 0.077 0.000 2.410 224 E HA 0.425 4.775 4.350 0.000 0.000 0.269 224 E C -0.710 175.946 176.600 0.093 0.000 0.937 224 E CA -1.151 55.278 56.400 0.049 0.000 0.793 224 E CB 0.887 30.599 29.700 0.020 0.000 1.314 224 E HN 0.679 nan 8.360 nan 0.000 0.447 225 N N 0.870 119.608 118.700 0.063 0.000 2.714 225 N HA -0.201 4.539 4.740 0.000 0.000 0.253 225 N C -0.932 174.638 175.510 0.100 0.000 1.024 225 N CA 0.835 53.926 53.050 0.069 0.000 0.726 225 N CB -1.336 37.192 38.487 0.069 0.000 0.908 225 N HN 0.397 nan 8.380 nan 0.000 0.542 226 I N 0.347 120.979 120.570 0.104 0.000 2.496 226 I HA 0.131 4.301 4.170 0.000 0.000 0.285 226 I C 1.462 177.660 176.117 0.134 0.000 1.080 226 I CA 0.087 61.476 61.300 0.148 0.000 1.404 226 I CB 0.995 39.059 38.000 0.106 0.000 1.403 226 I HN 0.233 nan 8.210 nan 0.000 0.539 227 T N -0.530 114.134 114.554 0.184 0.000 2.742 227 T HA 0.271 4.621 4.350 0.000 0.000 0.282 227 T C 1.081 175.969 174.700 0.314 0.000 1.025 227 T CA -0.003 62.203 62.100 0.176 0.000 1.020 227 T CB 1.242 70.180 68.868 0.115 0.000 1.317 227 T HN 0.638 nan 8.240 nan 0.000 0.538 228 T N -1.012 113.703 114.554 0.268 0.000 2.833 228 T HA -0.012 4.338 4.350 0.000 0.000 0.269 228 T C 1.563 176.574 174.700 0.519 0.000 1.054 228 T CA 0.931 63.251 62.100 0.367 0.000 1.135 228 T CB -0.414 68.596 68.868 0.237 0.000 0.869 228 T HN 0.635 nan 8.240 nan 0.000 0.466 229 K N 0.842 121.439 120.400 0.328 0.000 2.166 229 K HA 0.396 4.716 4.320 0.000 0.000 0.201 229 K C 1.291 177.877 176.600 -0.024 0.000 1.052 229 K CA 0.637 57.053 56.287 0.216 0.000 0.969 229 K CB 0.288 32.832 32.500 0.073 0.000 0.761 229 K HN 0.516 nan 8.250 nan 0.000 0.459 230 G N 0.150 108.807 108.800 -0.238 0.000 2.570 230 G HA2 0.462 4.422 3.960 0.000 0.000 0.310 230 G HA3 0.462 4.422 3.960 0.000 0.000 0.310 230 G C -1.640 173.053 174.900 -0.345 0.000 1.266 230 G CA -0.851 43.747 45.100 -0.837 0.000 0.825 230 G HN 0.143 nan 8.290 nan 0.000 0.483 231 F N -1.842 117.792 119.950 -0.527 0.000 2.754 231 F HA 0.805 5.332 4.527 0.000 0.000 0.320 231 F C -1.787 173.913 175.800 -0.167 0.000 1.156 231 F CA -1.311 56.548 58.000 -0.235 0.000 0.950 231 F CB 1.563 40.460 39.000 -0.171 0.000 1.388 231 F HN 0.272 nan 8.300 nan 0.000 0.485 232 D N 2.347 122.732 120.400 -0.026 0.000 2.256 232 D HA 0.297 4.937 4.640 0.000 0.000 0.240 232 D C -1.156 175.088 176.300 -0.095 0.000 1.062 232 D CA -0.131 53.769 54.000 -0.168 0.000 0.832 232 D CB 2.291 43.064 40.800 -0.045 0.000 1.135 232 D HN 0.443 nan 8.370 nan 0.000 0.484 233 L N 2.950 123.999 121.223 -0.290 0.000 2.261 233 L HA 0.303 4.643 4.340 0.000 0.000 0.289 233 L C -0.404 176.301 176.870 -0.274 0.000 1.059 233 L CA 0.031 54.719 54.840 -0.254 0.000 0.816 233 L CB 0.318 42.163 42.059 -0.357 0.000 1.191 233 L HN 0.213 nan 8.230 nan 0.000 0.431 234 T N 6.759 121.174 114.554 -0.232 0.000 2.811 234 T HA 0.375 4.725 4.350 0.000 0.000 0.309 234 T C -0.045 174.587 174.700 -0.113 0.000 1.005 234 T CA -0.083 61.963 62.100 -0.089 0.000 0.955 234 T CB -0.324 68.520 68.868 -0.040 0.000 0.970 234 T HN 0.239 nan 8.240 nan 0.000 0.496 235 F N 3.141 123.130 119.950 0.065 0.000 2.399 235 F HA 0.539 5.066 4.527 0.000 0.000 0.342 235 F C 0.681 176.585 175.800 0.173 0.000 1.106 235 F CA -0.873 57.229 58.000 0.170 0.000 1.196 235 F CB 0.574 39.682 39.000 0.181 0.000 1.163 235 F HN 0.320 nan 8.300 nan 0.000 0.547 236 I N 1.652 122.477 120.570 0.426 0.000 2.582 236 I HA 0.434 4.604 4.170 0.000 0.000 0.292 236 I C -0.287 176.129 176.117 0.499 0.000 1.066 236 I CA -0.434 61.088 61.300 0.370 0.000 1.053 236 I CB 2.540 40.701 38.000 0.268 0.000 1.241 236 I HN 0.528 nan 8.210 nan 0.000 0.421 237 T N 4.069 118.897 114.554 0.457 0.000 2.883 237 T HA 0.737 5.087 4.350 0.000 0.000 0.296 237 T C -1.796 173.244 174.700 0.566 0.000 1.117 237 T CA -0.439 61.955 62.100 0.491 0.000 1.006 237 T CB 1.520 70.543 68.868 0.257 0.000 1.191 237 T HN 0.732 nan 8.240 nan 0.000 0.508 238 W N 0.719 122.077 121.300 0.096 0.000 2.962 238 W HA 0.672 5.332 4.660 0.000 0.000 0.405 238 W C 0.528 177.084 176.519 0.060 0.000 1.121 238 W CA -0.394 56.991 57.345 0.067 0.000 1.164 238 W CB -0.190 29.301 29.460 0.052 0.000 1.489 238 W HN 1.157 nan 8.180 nan 0.000 0.599 239 G N 1.627 110.508 108.800 0.135 0.000 2.614 239 G HA2 -0.376 3.584 3.960 0.000 0.000 0.303 239 G HA3 -0.376 3.584 3.960 0.000 0.000 0.303 239 G C 0.242 175.155 174.900 0.023 0.000 1.270 239 G CA 1.040 46.150 45.100 0.016 0.000 0.988 239 G HN 0.852 nan 8.290 nan 0.000 0.551 240 N N 1.748 120.442 118.700 -0.011 0.000 2.214 240 N HA 0.103 4.843 4.740 0.000 0.000 0.214 240 N C 0.260 175.775 175.510 0.008 0.000 1.132 240 N CA 0.094 53.151 53.050 0.011 0.000 0.856 240 N CB -0.128 38.367 38.487 0.013 0.000 1.020 240 N HN 0.526 nan 8.380 nan 0.000 0.509 241 N N 1.091 119.779 118.700 -0.019 0.000 2.357 241 N HA 0.071 4.811 4.740 0.000 0.000 0.257 241 N C -0.025 175.514 175.510 0.049 0.000 1.250 241 N CA 0.318 53.374 53.050 0.009 0.000 0.862 241 N CB 0.605 39.066 38.487 -0.044 0.000 1.066 241 N HN 0.125 nan 8.380 nan 0.000 0.468 242 A N 2.469 125.335 122.820 0.076 0.000 2.294 242 A HA 0.373 4.694 4.320 0.000 0.000 0.316 242 A C -0.358 177.297 177.584 0.119 0.000 1.359 242 A CA -0.679 51.404 52.037 0.077 0.000 0.956 242 A CB 0.239 19.262 19.000 0.037 0.000 1.155 242 A HN 0.477 nan 8.150 nan 0.000 0.544 243 V N 3.895 123.872 119.914 0.105 0.000 2.385 243 V HA 0.059 4.179 4.120 0.000 0.000 0.269 243 V C 0.803 176.956 176.094 0.099 0.000 1.043 243 V CA 0.090 62.457 62.300 0.112 0.000 0.906 243 V CB 0.411 32.304 31.823 0.117 0.000 0.995 243 V HN 0.984 nan 8.190 nan 0.000 0.467 244 Y N 3.158 123.448 120.300 -0.018 0.000 2.365 244 Y HA 0.120 4.670 4.550 0.000 0.000 0.293 244 Y C 0.865 176.718 175.900 -0.078 0.000 1.119 244 Y CA 1.196 59.272 58.100 -0.040 0.000 1.203 244 Y CB 0.651 39.094 38.460 -0.028 0.000 1.026 244 Y HN 0.720 nan 8.280 nan 0.000 0.549 245 D N -1.016 119.436 120.400 0.087 0.000 2.720 245 D HA 0.386 5.026 4.640 0.000 0.000 0.239 245 D C -1.941 174.294 176.300 -0.108 0.000 1.218 245 D CA -0.392 53.578 54.000 -0.050 0.000 0.748 245 D CB 0.946 41.755 40.800 0.015 0.000 1.387 245 D HN 0.023 nan 8.370 nan 0.000 0.438 246 L N 0.942 122.066 121.223 -0.165 0.000 2.434 246 L HA 0.734 5.075 4.340 0.000 0.000 0.260 246 L C -0.614 176.214 176.870 -0.069 0.000 0.983 246 L CA -0.603 54.129 54.840 -0.180 0.000 0.820 246 L CB 2.688 44.754 42.059 0.011 0.000 1.361 246 L HN 0.324 nan 8.230 nan 0.000 0.410 247 T N 1.066 115.499 114.554 -0.202 0.000 2.916 247 T HA 0.667 5.017 4.350 0.000 0.000 0.298 247 T C -1.162 173.379 174.700 -0.265 0.000 1.031 247 T CA -0.429 61.650 62.100 -0.036 0.000 0.993 247 T CB 1.320 70.161 68.868 -0.045 0.000 1.045 247 T HN 0.119 nan 8.240 nan 0.000 0.454 248 F N 1.137 121.206 119.950 0.199 0.000 2.532 248 F HA 0.483 5.010 4.527 0.000 0.000 0.321 248 F C 0.408 176.319 175.800 0.185 0.000 1.089 248 F CA -0.990 57.105 58.000 0.158 0.000 0.926 248 F CB 1.550 40.634 39.000 0.140 0.000 1.168 248 F HN 0.370 nan 8.300 nan 0.000 0.459 249 D N 1.073 121.669 120.400 0.326 0.000 2.253 249 D HA 0.263 4.903 4.640 0.000 0.000 0.249 249 D C -1.018 175.483 176.300 0.334 0.000 1.049 249 D CA 0.177 54.324 54.000 0.246 0.000 0.929 249 D CB 1.292 42.161 40.800 0.115 0.000 1.176 249 D HN 0.436 nan 8.370 nan 0.000 0.437 250 Y N -1.444 118.990 120.300 0.223 0.000 2.545 250 Y HA 0.670 5.220 4.550 0.000 0.000 0.348 250 Y C -1.445 174.526 175.900 0.118 0.000 1.002 250 Y CA -1.188 57.013 58.100 0.170 0.000 1.039 250 Y CB 1.094 39.706 38.460 0.253 0.000 1.271 250 Y HN 0.028 nan 8.280 nan 0.000 0.467 251 V N 3.510 123.518 119.914 0.157 0.000 2.380 251 V HA 0.735 4.855 4.120 0.000 0.000 0.286 251 V C -0.247 175.917 176.094 0.116 0.000 1.015 251 V CA -0.644 61.689 62.300 0.054 0.000 0.834 251 V CB 0.791 32.620 31.823 0.010 0.000 1.009 251 V HN 1.066 nan 8.190 nan 0.000 0.428 252 A N 5.331 128.262 122.820 0.184 0.000 2.276 252 A HA 0.794 5.114 4.320 0.000 0.000 0.300 252 A C -0.498 176.983 177.584 -0.172 0.000 1.235 252 A CA -0.374 51.659 52.037 -0.007 0.000 0.867 252 A CB 0.902 19.885 19.000 -0.028 0.000 1.137 252 A HN 0.657 nan 8.150 nan 0.000 0.527 253 V N 3.041 122.745 119.914 -0.350 0.000 2.409 253 V HA 0.363 4.483 4.120 0.000 0.000 0.291 253 V C 0.067 175.723 176.094 -0.729 0.000 1.020 253 V CA -0.555 61.458 62.300 -0.479 0.000 0.848 253 V CB 1.453 33.001 31.823 -0.459 0.000 0.990 253 V HN 0.988 nan 8.190 nan 0.000 0.430 254 E N 3.713 123.490 120.200 -0.706 0.000 2.156 254 E HA 0.549 4.899 4.350 0.000 0.000 0.279 254 E C -1.595 174.693 176.600 -0.521 0.000 0.965 254 E CA -0.495 55.551 56.400 -0.589 0.000 0.789 254 E CB 0.997 30.479 29.700 -0.362 0.000 1.098 254 E HN 0.484 nan 8.360 nan 0.000 0.397 255 F N 2.840 122.723 119.950 -0.111 0.000 2.470 255 F HA 0.242 4.769 4.527 0.000 0.000 0.329 255 F C 0.523 176.301 175.800 -0.036 0.000 1.072 255 F CA -0.856 57.112 58.000 -0.053 0.000 0.989 255 F CB 1.198 40.169 39.000 -0.048 0.000 1.193 255 F HN 0.619 nan 8.300 nan 0.000 0.481 256 N N 1.454 120.279 118.700 0.207 0.000 2.669 256 N HA -0.283 4.457 4.740 0.000 0.000 0.266 256 N C -1.112 174.434 175.510 0.059 0.000 1.024 256 N CA 0.221 53.330 53.050 0.099 0.000 0.766 256 N CB -1.266 37.259 38.487 0.064 0.000 0.898 256 N HN 0.621 nan 8.380 nan 0.000 0.548 257 N N 0.000 118.729 118.700 0.049 0.000 1.763 257 N HA 0.000 4.740 4.740 0.000 0.000 0.220 257 N CA 0.000 53.072 53.050 0.036 0.000 0.885 257 N CB 0.000 38.511 38.487 0.041 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667