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 2wv5_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLQKMVMGNT KPVELILDGK TVAICCATGV FGTAYLVPRH LFAEKYDKIM DATA SEQUENCE LDGRAMTDSD YRVFEFEIKV KGQDMLSDAA LMVLHRGNKV RDITKHFRDT DATA SEQUENCE ARMKKGTPVV GVVNNADVGR LIFSGEALTY KDIVVLMDGD TMPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SMLQKMKAHV 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.234 176.300 -0.110 0.000 2.045 7 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 7 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 8 L N 0.559 121.688 121.223 -0.157 0.000 2.005 8 L HA 0.094 4.393 4.340 -0.068 0.000 0.207 8 L C 2.495 179.250 176.870 -0.191 0.000 1.072 8 L CA 3.201 57.894 54.840 -0.245 0.000 0.744 8 L CB -0.469 41.402 42.059 -0.314 0.000 0.895 8 L HN 0.529 nan 8.230 nan 0.000 0.433 9 Q N -0.395 119.306 119.800 -0.165 0.000 2.152 9 Q HA -0.275 4.024 4.340 -0.068 0.000 0.206 9 Q C 2.127 178.055 176.000 -0.119 0.000 0.985 9 Q CA 2.602 58.313 55.803 -0.152 0.000 0.863 9 Q CB -0.039 28.613 28.738 -0.144 0.000 0.904 9 Q HN 0.592 nan 8.270 nan 0.000 0.422 10 K N 0.235 120.576 120.400 -0.099 0.000 2.228 10 K HA -0.040 4.239 4.320 -0.068 0.000 0.202 10 K C 1.539 178.100 176.600 -0.065 0.000 1.051 10 K CA 1.126 57.370 56.287 -0.072 0.000 0.960 10 K CB -0.485 31.981 32.500 -0.058 0.000 0.743 10 K HN 0.418 nan 8.250 nan 0.000 0.458 11 M N -0.157 119.394 119.600 -0.082 0.000 2.193 11 M HA -0.045 4.394 4.480 -0.068 0.000 0.265 11 M C 2.025 178.292 176.300 -0.055 0.000 1.071 11 M CA 1.220 56.480 55.300 -0.066 0.000 1.140 11 M CB 0.182 32.723 32.600 -0.098 0.000 1.369 11 M HN 0.132 nan 8.290 nan 0.000 0.423 12 V N 0.406 120.270 119.914 -0.084 0.000 2.548 12 V HA -0.237 3.842 4.120 -0.068 0.000 0.249 12 V C 2.358 178.424 176.094 -0.046 0.000 1.055 12 V CA 1.428 63.690 62.300 -0.063 0.000 1.065 12 V CB -0.524 31.234 31.823 -0.108 0.000 0.681 12 V HN 0.575 nan 8.190 nan 0.000 0.462 13 M N 1.534 121.096 119.600 -0.063 0.000 2.213 13 M HA -0.011 4.429 4.480 -0.068 0.000 0.263 13 M C 1.860 178.146 176.300 -0.024 0.000 1.062 13 M CA 1.972 57.240 55.300 -0.053 0.000 1.105 13 M CB -1.074 31.487 32.600 -0.065 0.000 1.385 13 M HN 0.240 nan 8.290 nan 0.000 0.417 14 G N -0.550 108.239 108.800 -0.018 0.000 2.448 14 G HA2 -0.193 3.726 3.960 -0.068 0.000 0.218 14 G HA3 -0.193 3.726 3.960 -0.068 0.000 0.218 14 G C 1.330 176.244 174.900 0.022 0.000 1.135 14 G CA 0.657 45.757 45.100 0.001 0.000 0.784 14 G HN 0.480 nan 8.290 nan 0.000 0.543 15 N N 0.062 118.777 118.700 0.024 0.000 2.412 15 N HA 0.053 4.752 4.740 -0.068 0.000 0.184 15 N C 0.265 175.827 175.510 0.088 0.000 1.101 15 N CA 0.239 53.318 53.050 0.048 0.000 0.881 15 N CB 0.219 38.727 38.487 0.034 0.000 0.969 15 N HN 0.052 nan 8.380 nan 0.000 0.459 16 T N 2.034 116.621 114.554 0.056 0.000 2.729 16 T HA 0.251 4.560 4.350 -0.068 0.000 0.296 16 T C 0.127 174.858 174.700 0.052 0.000 0.928 16 T CA -0.255 61.880 62.100 0.058 0.000 1.045 16 T CB 0.963 69.838 68.868 0.012 0.000 0.902 16 T HN -0.136 nan 8.240 nan 0.000 0.500 17 K N 4.133 124.570 120.400 0.062 0.000 2.267 17 K HA 0.496 4.775 4.320 -0.068 0.000 0.246 17 K C -2.760 173.826 176.600 -0.022 0.000 0.954 17 K CA -2.772 53.524 56.287 0.015 0.000 0.824 17 K CB 1.741 34.239 32.500 -0.004 0.000 1.167 17 K HN 0.268 nan 8.250 nan 0.000 0.431 18 P HA 0.203 nan 4.420 nan 0.000 0.280 18 P C -0.559 176.698 177.300 -0.072 0.000 1.244 18 P CA -0.426 62.650 63.100 -0.039 0.000 0.784 18 P CB 0.955 32.640 31.700 -0.026 0.000 0.913 19 V N 3.796 123.661 119.914 -0.082 0.000 2.540 19 V HA 0.392 4.471 4.120 -0.068 0.000 0.302 19 V C -0.117 175.911 176.094 -0.110 0.000 1.035 19 V CA -0.403 61.822 62.300 -0.125 0.000 0.873 19 V CB 1.690 33.408 31.823 -0.174 0.000 0.992 19 V HN 0.485 nan 8.190 nan 0.000 0.428 20 E N 3.604 123.736 120.200 -0.113 0.000 2.272 20 E HA 0.623 4.932 4.350 -0.068 0.000 0.269 20 E C -1.238 175.295 176.600 -0.112 0.000 0.877 20 E CA -0.434 55.912 56.400 -0.090 0.000 0.755 20 E CB 2.344 32.014 29.700 -0.050 0.000 1.192 20 E HN 0.530 nan 8.360 nan 0.000 0.422 21 L N 3.488 124.649 121.223 -0.105 0.000 2.275 21 L HA 0.471 4.771 4.340 -0.068 0.000 0.288 21 L C -0.584 176.290 176.870 0.007 0.000 1.046 21 L CA -0.842 53.942 54.840 -0.093 0.000 0.805 21 L CB 0.564 42.560 42.059 -0.104 0.000 1.193 21 L HN 0.351 nan 8.230 nan 0.000 0.426 22 I N 5.019 125.621 120.570 0.054 0.000 2.377 22 I HA 0.364 4.493 4.170 -0.068 0.000 0.293 22 I C -0.404 175.776 176.117 0.104 0.000 0.987 22 I CA -0.634 60.705 61.300 0.065 0.000 1.185 22 I CB 1.723 39.755 38.000 0.053 0.000 1.341 22 I HN 0.355 nan 8.210 nan 0.000 0.455 23 L N 6.760 128.026 121.223 0.071 0.000 2.529 23 L HA 0.463 4.763 4.340 -0.068 0.000 0.260 23 L C -0.783 176.109 176.870 0.036 0.000 0.997 23 L CA 0.154 55.031 54.840 0.061 0.000 0.885 23 L CB 0.309 42.404 42.059 0.061 0.000 1.185 23 L HN 0.588 nan 8.230 nan 0.000 0.442 24 D N 4.197 124.614 120.400 0.030 0.000 2.737 24 D HA -0.157 4.442 4.640 -0.068 0.000 0.243 24 D C 1.099 177.411 176.300 0.019 0.000 1.109 24 D CA 1.366 55.378 54.000 0.020 0.000 0.702 24 D CB -1.118 39.690 40.800 0.014 0.000 1.068 24 D HN 1.214 nan 8.370 nan 0.000 0.432 25 G N -1.402 107.412 108.800 0.023 0.000 2.196 25 G HA2 -0.223 3.696 3.960 -0.068 0.000 0.268 25 G HA3 -0.223 3.696 3.960 -0.068 0.000 0.268 25 G C 0.485 175.396 174.900 0.018 0.000 0.975 25 G CA 1.730 46.842 45.100 0.019 0.000 0.648 25 G HN 1.065 nan 8.290 nan 0.000 0.538 26 K N 0.029 120.441 120.400 0.020 0.000 2.203 26 K HA 0.826 5.105 4.320 -0.068 0.000 0.251 26 K C 0.157 176.769 176.600 0.019 0.000 0.944 26 K CA 0.250 56.547 56.287 0.017 0.000 0.829 26 K CB 0.998 33.508 32.500 0.015 0.000 1.125 26 K HN 0.509 nan 8.250 nan 0.000 0.430 27 T N 2.273 116.835 114.554 0.013 0.000 2.738 27 T HA 0.271 4.581 4.350 -0.068 0.000 0.294 27 T C 1.390 176.096 174.700 0.010 0.000 0.914 27 T CA 0.237 62.343 62.100 0.009 0.000 1.052 27 T CB 0.072 68.942 68.868 0.002 0.000 0.897 27 T HN 0.740 nan 8.240 nan 0.000 0.522 28 V N 1.105 121.029 119.914 0.015 0.000 3.307 28 V HA 0.700 4.780 4.120 -0.068 0.000 0.253 28 V C 0.666 176.765 176.094 0.007 0.000 1.149 28 V CA 0.249 62.560 62.300 0.018 0.000 1.112 28 V CB -0.404 31.441 31.823 0.037 0.000 0.777 28 V HN 0.807 nan 8.190 nan 0.000 0.464 29 A N -0.004 122.809 122.820 -0.011 0.000 2.520 29 A HA 0.859 5.138 4.320 -0.068 0.000 0.298 29 A C -1.156 176.399 177.584 -0.048 0.000 1.051 29 A CA -0.548 51.470 52.037 -0.032 0.000 0.690 29 A CB 1.779 20.744 19.000 -0.059 0.000 1.281 29 A HN 0.280 nan 8.150 nan 0.000 0.402 30 I N 1.439 121.989 120.570 -0.034 0.000 2.582 30 I HA 0.601 4.730 4.170 -0.068 0.000 0.292 30 I C -0.029 176.078 176.117 -0.016 0.000 1.066 30 I CA -0.470 60.814 61.300 -0.027 0.000 1.053 30 I CB 2.024 40.026 38.000 0.003 0.000 1.241 30 I HN 1.115 nan 8.210 nan 0.000 0.421 31 C N 2.891 122.174 119.300 -0.029 0.000 3.254 31 C HA 0.739 5.158 4.460 -0.068 0.000 0.374 31 C C -0.561 174.428 174.990 -0.001 0.000 1.710 31 C CA -0.784 58.234 59.018 0.000 0.000 1.149 31 C CB 1.165 28.869 27.740 -0.060 0.000 2.019 31 C HN 0.824 nan 8.230 nan 0.000 0.427 32 C N 0.905 120.217 119.300 0.021 0.000 2.710 32 C HA 1.031 5.450 4.460 -0.068 0.000 0.367 32 C C 0.278 175.269 174.990 0.001 0.000 1.315 32 C CA 0.538 59.567 59.018 0.018 0.000 1.764 32 C CB 1.301 29.076 27.740 0.058 0.000 2.182 32 C HN 1.498 nan 8.230 nan 0.000 0.491 33 A N 0.338 123.171 122.820 0.022 0.000 2.488 33 A HA 0.691 4.971 4.320 -0.068 0.000 0.295 33 A C -0.801 176.870 177.584 0.146 0.000 1.045 33 A CA -0.131 51.939 52.037 0.055 0.000 0.703 33 A CB 0.935 19.905 19.000 -0.049 0.000 1.271 33 A HN 0.758 nan 8.150 nan 0.000 0.400 34 T N 2.074 116.742 114.554 0.189 0.000 2.821 34 T HA 0.546 4.856 4.350 -0.068 0.000 0.307 34 T C 0.558 175.358 174.700 0.167 0.000 1.034 34 T CA 0.143 62.350 62.100 0.178 0.000 0.953 34 T CB 1.174 70.141 68.868 0.165 0.000 0.968 34 T HN 1.106 nan 8.240 nan 0.000 0.462 35 G N 1.435 110.299 108.800 0.107 0.000 2.378 35 G HA2 0.378 4.297 3.960 -0.068 0.000 0.255 35 G HA3 0.378 4.297 3.960 -0.068 0.000 0.255 35 G C 1.117 175.937 174.900 -0.134 0.000 1.270 35 G CA -0.546 44.396 45.100 -0.263 0.000 0.876 35 G HN 0.687 nan 8.290 nan 0.000 0.521 36 V N 0.914 120.702 119.914 -0.210 0.000 3.048 36 V HA 0.614 4.694 4.120 -0.068 0.000 0.241 36 V C 0.465 176.619 176.094 0.101 0.000 1.129 36 V CA 0.789 63.093 62.300 0.007 0.000 1.128 36 V CB -1.092 30.749 31.823 0.030 0.000 0.849 36 V HN 0.957 nan 8.190 nan 0.000 0.475 37 F N -2.589 117.291 119.950 -0.117 0.000 2.799 37 F HA 0.820 5.306 4.527 -0.068 0.000 0.316 37 F C 0.563 176.293 175.800 -0.117 0.000 1.155 37 F CA -0.577 57.370 58.000 -0.088 0.000 0.916 37 F CB 0.405 39.373 39.000 -0.052 0.000 1.294 37 F HN 0.596 nan 8.300 nan 0.000 0.447 38 G N 1.658 110.569 108.800 0.184 0.000 2.692 38 G HA2 -0.217 3.702 3.960 -0.068 0.000 0.339 38 G HA3 -0.217 3.702 3.960 -0.068 0.000 0.339 38 G C 0.581 175.435 174.900 -0.077 0.000 1.226 38 G CA 1.885 47.044 45.100 0.098 0.000 0.979 38 G HN 2.181 nan 8.290 nan 0.000 0.549 39 T N -2.358 112.139 114.554 -0.095 0.000 3.415 39 T HA 0.751 5.060 4.350 -0.068 0.000 0.282 39 T C 0.014 174.644 174.700 -0.116 0.000 1.007 39 T CA 1.000 63.070 62.100 -0.050 0.000 0.958 39 T CB 0.605 69.546 68.868 0.121 0.000 1.171 39 T HN 1.857 nan 8.240 nan 0.000 0.500 40 A N 1.451 123.961 122.820 -0.516 0.000 2.304 40 A HA 0.800 5.080 4.320 -0.068 0.000 0.323 40 A C -1.314 175.881 177.584 -0.648 0.000 1.195 40 A CA -0.754 50.954 52.037 -0.548 0.000 0.826 40 A CB 0.847 19.147 19.000 -1.167 0.000 1.184 40 A HN 0.517 nan 8.150 nan 0.000 0.496 41 Y N 0.889 121.073 120.300 -0.194 0.000 2.499 41 Y HA 0.519 5.026 4.550 -0.071 0.000 0.347 41 Y C -0.103 175.774 175.900 -0.039 0.000 0.987 41 Y CA -0.871 57.168 58.100 -0.102 0.000 1.044 41 Y CB 1.826 40.247 38.460 -0.065 0.000 1.245 41 Y HN 0.534 nan 8.280 nan 0.000 0.461 42 L N 4.317 125.640 121.223 0.166 0.000 2.276 42 L HA 0.692 4.991 4.340 -0.068 0.000 0.286 42 L C -0.363 176.610 176.870 0.172 0.000 1.061 42 L CA -0.773 54.175 54.840 0.179 0.000 0.807 42 L CB 0.687 42.865 42.059 0.199 0.000 1.177 42 L HN 0.568 nan 8.230 nan 0.000 0.429 43 V N 1.925 121.933 119.914 0.156 0.000 3.181 43 V HA 0.659 4.738 4.120 -0.068 0.000 0.308 43 V C -2.793 173.353 176.094 0.087 0.000 1.214 43 V CA -2.649 59.703 62.300 0.086 0.000 1.053 43 V CB 1.956 33.785 31.823 0.010 0.000 1.069 43 V HN 0.452 nan 8.190 nan 0.000 0.441 44 P HA 0.354 nan 4.420 nan 0.000 0.271 44 P C 0.257 177.517 177.300 -0.066 0.000 1.226 44 P CA -0.058 63.003 63.100 -0.065 0.000 0.765 44 P CB 0.793 32.290 31.700 -0.337 0.000 0.835 45 R N 4.128 124.712 120.500 0.139 0.000 2.092 45 R HA -0.161 4.139 4.340 -0.068 0.000 0.231 45 R C 1.979 178.398 176.300 0.200 0.000 1.119 45 R CA 1.223 57.475 56.100 0.253 0.000 0.970 45 R CB -0.504 29.939 30.300 0.238 0.000 0.864 45 R HN 0.620 nan 8.270 nan 0.000 0.440 46 H N 0.241 119.364 119.070 0.089 0.000 2.560 46 H HA -0.111 4.403 4.556 -0.069 0.000 0.283 46 H C 1.777 177.103 175.328 -0.004 0.000 1.028 46 H CA 0.967 57.047 56.048 0.052 0.000 1.221 46 H CB -0.207 29.567 29.762 0.019 0.000 1.363 46 H HN 0.295 nan 8.280 nan 0.000 0.594 47 L N 0.801 121.768 121.223 -0.426 0.000 2.027 47 L HA -0.063 4.237 4.340 -0.068 0.000 0.206 47 L C 1.613 178.223 176.870 -0.433 0.000 1.074 47 L CA 1.443 55.944 54.840 -0.566 0.000 0.745 47 L CB -0.849 40.684 42.059 -0.876 0.000 0.898 47 L HN 0.066 nan 8.230 nan 0.000 0.433 48 F N -0.374 119.561 119.950 -0.024 0.000 2.771 48 F HA 0.127 4.614 4.527 -0.067 0.000 0.299 48 F C 2.229 178.131 175.800 0.171 0.000 1.177 48 F CA 0.522 58.598 58.000 0.126 0.000 1.450 48 F CB -0.951 38.111 39.000 0.103 0.000 1.114 48 F HN 0.181 nan 8.300 nan 0.000 0.587 49 A N -1.125 121.825 122.820 0.218 0.000 2.169 49 A HA 0.035 4.315 4.320 -0.068 0.000 0.212 49 A C 1.175 178.845 177.584 0.144 0.000 1.153 49 A CA 0.385 52.526 52.037 0.172 0.000 0.756 49 A CB -0.217 18.871 19.000 0.146 0.000 0.813 49 A HN 0.037 nan 8.150 nan 0.000 0.471 50 E N 0.012 120.305 120.200 0.155 0.000 2.318 50 E HA 0.455 4.765 4.350 -0.068 0.000 0.265 50 E C 0.086 176.810 176.600 0.207 0.000 1.069 50 E CA -0.059 56.428 56.400 0.146 0.000 0.893 50 E CB 0.526 30.287 29.700 0.101 0.000 1.076 50 E HN 0.232 nan 8.360 nan 0.000 0.414 51 K N 1.995 122.467 120.400 0.120 0.000 2.267 51 K HA 0.400 4.679 4.320 -0.068 0.000 0.282 51 K C -0.647 176.008 176.600 0.092 0.000 1.078 51 K CA -0.327 55.981 56.287 0.036 0.000 0.903 51 K CB -0.223 32.281 32.500 0.007 0.000 1.111 51 K HN 0.514 nan 8.250 nan 0.000 0.475 52 Y N -1.282 119.034 120.300 0.026 0.000 2.644 52 Y HA 0.662 5.173 4.550 -0.066 0.000 0.338 52 Y C -0.057 175.864 175.900 0.036 0.000 1.119 52 Y CA -1.257 56.857 58.100 0.023 0.000 1.060 52 Y CB 1.872 40.342 38.460 0.015 0.000 1.294 52 Y HN 0.438 nan 8.280 nan 0.000 0.472 53 D N -1.068 119.419 120.400 0.147 0.000 2.514 53 D HA 0.325 4.924 4.640 -0.068 0.000 0.225 53 D C -0.247 176.183 176.300 0.216 0.000 1.159 53 D CA 0.317 54.356 54.000 0.064 0.000 0.823 53 D CB 0.511 41.321 40.800 0.016 0.000 1.097 53 D HN 0.833 nan 8.370 nan 0.000 0.519 54 K N 0.729 121.338 120.400 0.347 0.000 2.550 54 K HA 0.643 4.922 4.320 -0.068 0.000 0.252 54 K C -1.517 175.181 176.600 0.164 0.000 0.943 54 K CA -0.563 55.866 56.287 0.236 0.000 0.806 54 K CB 1.011 33.582 32.500 0.120 0.000 1.289 54 K HN 0.155 nan 8.250 nan 0.000 0.435 55 I N 3.516 124.146 120.570 0.099 0.000 2.330 55 I HA 0.384 4.513 4.170 -0.068 0.000 0.289 55 I C -0.099 175.999 176.117 -0.032 0.000 1.001 55 I CA -1.014 60.247 61.300 -0.065 0.000 1.193 55 I CB 1.725 39.649 38.000 -0.127 0.000 1.345 55 I HN 0.580 nan 8.210 nan 0.000 0.461 56 M N 7.353 126.911 119.600 -0.068 0.000 2.105 56 M HA 0.289 4.728 4.480 -0.068 0.000 0.350 56 M C -0.832 175.409 176.300 -0.098 0.000 1.308 56 M CA -0.553 54.713 55.300 -0.057 0.000 1.108 56 M CB 0.985 33.559 32.600 -0.044 0.000 1.622 56 M HN 0.310 nan 8.290 nan 0.000 0.468 57 L N 5.245 126.407 121.223 -0.101 0.000 2.316 57 L HA 0.361 4.660 4.340 -0.068 0.000 0.280 57 L C 0.047 176.849 176.870 -0.115 0.000 1.006 57 L CA 0.505 55.249 54.840 -0.160 0.000 0.836 57 L CB 0.800 42.706 42.059 -0.255 0.000 1.221 57 L HN 0.743 nan 8.230 nan 0.000 0.418 58 D N 4.254 124.598 120.400 -0.092 0.000 2.751 58 D HA -0.190 4.410 4.640 -0.068 0.000 0.233 58 D C 1.108 177.391 176.300 -0.028 0.000 1.149 58 D CA 1.794 55.765 54.000 -0.048 0.000 0.682 58 D CB -0.945 39.834 40.800 -0.034 0.000 1.068 58 D HN 1.288 nan 8.370 nan 0.000 0.429 59 G N -0.282 108.500 108.800 -0.030 0.000 2.176 59 G HA2 -0.369 3.550 3.960 -0.068 0.000 0.253 59 G HA3 -0.369 3.550 3.960 -0.068 0.000 0.253 59 G C 0.327 175.221 174.900 -0.010 0.000 0.979 59 G CA 0.446 45.537 45.100 -0.015 0.000 0.641 59 G HN 0.710 nan 8.290 nan 0.000 0.530 60 R N 0.685 121.176 120.500 -0.016 0.000 2.229 60 R HA 0.686 4.986 4.340 -0.068 0.000 0.332 60 R C 0.442 176.742 176.300 0.000 0.000 0.989 60 R CA 0.120 56.218 56.100 -0.003 0.000 0.842 60 R CB 0.669 30.969 30.300 -0.000 0.000 1.119 60 R HN 0.556 nan 8.270 nan 0.000 0.456 61 A N 6.091 128.919 122.820 0.013 0.000 2.366 61 A HA 0.459 4.739 4.320 -0.068 0.000 0.272 61 A C -0.345 177.264 177.584 0.042 0.000 1.135 61 A CA -0.202 51.850 52.037 0.026 0.000 0.804 61 A CB 0.448 19.465 19.000 0.027 0.000 1.064 61 A HN 0.814 nan 8.150 nan 0.000 0.499 62 M N 1.658 121.300 119.600 0.070 0.000 2.550 62 M HA 0.446 4.885 4.480 -0.068 0.000 0.292 62 M C -0.085 176.282 176.300 0.112 0.000 1.221 62 M CA -0.538 54.815 55.300 0.088 0.000 0.873 62 M CB 2.819 35.506 32.600 0.146 0.000 1.727 62 M HN 0.776 nan 8.290 nan 0.000 0.459 63 T N -3.993 110.572 114.554 0.017 0.000 2.949 63 T HA 0.358 4.667 4.350 -0.068 0.000 0.287 63 T C 0.417 174.970 174.700 -0.245 0.000 1.034 63 T CA -0.900 61.205 62.100 0.008 0.000 1.018 63 T CB 1.245 70.111 68.868 -0.003 0.000 1.135 63 T HN 0.608 nan 8.240 nan 0.000 0.532 64 D N 1.019 121.324 120.400 -0.158 0.000 2.228 64 D HA -0.124 4.476 4.640 -0.068 0.000 0.203 64 D C 1.989 177.995 176.300 -0.489 0.000 0.988 64 D CA 1.753 55.528 54.000 -0.375 0.000 0.864 64 D CB -0.192 40.596 40.800 -0.019 0.000 0.928 64 D HN 0.718 nan 8.370 nan 0.000 0.469 65 S N -0.127 115.416 115.700 -0.262 0.000 2.650 65 S HA -0.021 4.408 4.470 -0.068 0.000 0.219 65 S C 0.977 175.549 174.600 -0.047 0.000 0.960 65 S CA 0.127 58.261 58.200 -0.111 0.000 0.925 65 S CB 0.335 63.508 63.200 -0.045 0.000 0.775 65 S HN 0.035 nan 8.310 nan 0.000 0.525 66 D N 0.357 120.549 120.400 -0.348 0.000 2.379 66 D HA 0.223 4.823 4.640 -0.068 0.000 0.208 66 D C 0.001 175.890 176.300 -0.684 0.000 1.065 66 D CA 0.361 54.205 54.000 -0.261 0.000 0.848 66 D CB 0.465 41.159 40.800 -0.177 0.000 0.949 66 D HN 0.675 nan 8.370 nan 0.000 0.509 67 Y N -2.479 117.479 120.300 -0.569 0.000 2.764 67 Y HA 0.637 5.148 4.550 -0.066 0.000 0.331 67 Y C -0.680 175.021 175.900 -0.332 0.000 1.280 67 Y CA -1.465 56.257 58.100 -0.630 0.000 1.065 67 Y CB 0.422 38.738 38.460 -0.241 0.000 1.319 67 Y HN -0.477 nan 8.280 nan 0.000 0.453 68 R N -0.192 120.388 120.500 0.134 0.000 2.686 68 R HA 0.840 5.140 4.340 -0.068 0.000 0.286 68 R C -1.639 174.609 176.300 -0.087 0.000 0.969 68 R CA -0.922 55.177 56.100 -0.001 0.000 0.898 68 R CB 1.847 32.089 30.300 -0.096 0.000 1.183 68 R HN 0.697 nan 8.270 nan 0.000 0.456 69 V N 3.575 123.312 119.914 -0.295 0.000 2.326 69 V HA 0.531 4.610 4.120 -0.068 0.000 0.281 69 V C -0.860 175.015 176.094 -0.364 0.000 1.015 69 V CA -0.773 61.336 62.300 -0.319 0.000 0.823 69 V CB 0.619 32.084 31.823 -0.597 0.000 1.009 69 V HN 0.694 nan 8.190 nan 0.000 0.436 70 F N 2.186 122.001 119.950 -0.225 0.000 2.385 70 F HA 0.544 5.030 4.527 -0.068 0.000 0.336 70 F C 0.810 176.380 175.800 -0.383 0.000 1.100 70 F CA -0.598 57.229 58.000 -0.289 0.000 1.116 70 F CB 0.941 39.731 39.000 -0.350 0.000 1.166 70 F HN 0.410 nan 8.300 nan 0.000 0.511 71 E N 1.597 121.698 120.200 -0.166 0.000 2.207 71 E HA 0.449 4.759 4.350 -0.068 0.000 0.270 71 E C -1.431 175.040 176.600 -0.214 0.000 0.927 71 E CA -0.759 55.540 56.400 -0.168 0.000 0.799 71 E CB 1.682 31.352 29.700 -0.050 0.000 1.172 71 E HN 0.368 nan 8.360 nan 0.000 0.404 72 F N 1.225 121.219 119.950 0.073 0.000 2.420 72 F HA 0.273 4.759 4.527 -0.068 0.000 0.342 72 F C 0.546 176.382 175.800 0.060 0.000 1.113 72 F CA -0.522 57.514 58.000 0.060 0.000 1.059 72 F CB 1.403 40.440 39.000 0.062 0.000 1.128 72 F HN 0.305 nan 8.300 nan 0.000 0.475 73 E N 4.831 125.182 120.200 0.253 0.000 2.158 73 E HA 0.484 4.794 4.350 -0.068 0.000 0.271 73 E C -1.063 175.625 176.600 0.146 0.000 0.911 73 E CA -0.676 55.819 56.400 0.159 0.000 0.767 73 E CB 1.369 31.135 29.700 0.110 0.000 1.120 73 E HN 0.561 nan 8.360 nan 0.000 0.405 74 I N -0.200 120.445 120.570 0.125 0.000 2.474 74 I HA 0.557 4.686 4.170 -0.068 0.000 0.294 74 I C -0.129 176.044 176.117 0.093 0.000 1.005 74 I CA -1.165 60.201 61.300 0.109 0.000 1.113 74 I CB 1.449 39.523 38.000 0.124 0.000 1.289 74 I HN 0.293 nan 8.210 nan 0.000 0.436 75 K N 4.695 125.144 120.400 0.082 0.000 2.378 75 K HA 0.456 4.735 4.320 -0.068 0.000 0.288 75 K C -0.636 176.012 176.600 0.080 0.000 1.057 75 K CA -0.176 56.153 56.287 0.070 0.000 0.971 75 K CB 0.793 33.327 32.500 0.056 0.000 0.975 75 K HN 0.618 nan 8.250 nan 0.000 0.475 76 V N 1.969 121.927 119.914 0.073 0.000 2.385 76 V HA 0.618 4.697 4.120 -0.068 0.000 0.277 76 V C 0.207 176.335 176.094 0.058 0.000 1.012 76 V CA 0.655 63.001 62.300 0.077 0.000 0.832 76 V CB 0.172 32.040 31.823 0.075 0.000 1.028 76 V HN 1.772 nan 8.190 nan 0.000 0.436 77 K N 3.481 123.915 120.400 0.056 0.000 3.585 77 K HA 0.047 4.327 4.320 -0.068 0.000 0.275 77 K C 1.907 178.529 176.600 0.036 0.000 1.026 77 K CA 1.806 58.119 56.287 0.043 0.000 0.800 77 K CB -2.318 30.206 32.500 0.039 0.000 1.401 77 K HN 2.766 nan 8.250 nan 0.000 0.453 78 G N -0.273 108.549 108.800 0.036 0.000 5.356 78 G HA2 -0.315 3.604 3.960 -0.068 0.000 0.309 78 G HA3 -0.315 3.604 3.960 -0.068 0.000 0.309 78 G C 0.557 175.477 174.900 0.034 0.000 1.451 78 G CA 1.123 46.242 45.100 0.031 0.000 0.978 78 G HN 2.303 nan 8.290 nan 0.000 0.771 79 Q N 2.104 121.923 119.800 0.032 0.000 2.386 79 Q HA 0.410 4.710 4.340 -0.068 0.000 0.282 79 Q C -1.010 175.014 176.000 0.041 0.000 1.050 79 Q CA 0.560 56.383 55.803 0.033 0.000 0.918 79 Q CB 0.612 29.368 28.738 0.029 0.000 1.266 79 Q HN 0.518 nan 8.270 nan 0.000 0.423 80 D N 2.307 122.733 120.400 0.043 0.000 2.175 80 D HA 0.411 5.011 4.640 -0.068 0.000 0.248 80 D C -0.155 176.178 176.300 0.054 0.000 1.047 80 D CA -0.156 53.876 54.000 0.053 0.000 0.883 80 D CB 1.249 42.082 40.800 0.056 0.000 1.180 80 D HN 0.493 nan 8.370 nan 0.000 0.438 81 M N 0.786 120.424 119.600 0.065 0.000 2.761 81 M HA 0.322 4.761 4.480 -0.068 0.000 0.305 81 M C -0.934 175.416 176.300 0.082 0.000 1.235 81 M CA -1.167 54.172 55.300 0.064 0.000 0.850 81 M CB 2.043 34.676 32.600 0.055 0.000 1.744 81 M HN 0.018 nan 8.290 nan 0.000 0.480 82 L N 1.225 122.496 121.223 0.079 0.000 2.260 82 L HA 0.318 4.617 4.340 -0.068 0.000 0.289 82 L C 0.135 177.075 176.870 0.118 0.000 1.057 82 L CA 0.320 55.220 54.840 0.099 0.000 0.811 82 L CB 0.980 43.088 42.059 0.082 0.000 1.184 82 L HN 0.698 nan 8.230 nan 0.000 0.429 83 S N 2.154 117.951 115.700 0.161 0.000 2.572 83 S HA -0.018 4.411 4.470 -0.068 0.000 0.279 83 S C 0.920 175.633 174.600 0.188 0.000 1.341 83 S CA -0.263 58.044 58.200 0.178 0.000 1.043 83 S CB 0.452 63.791 63.200 0.232 0.000 0.887 83 S HN 0.702 nan 8.310 nan 0.000 0.516 84 D N 2.431 122.934 120.400 0.173 0.000 2.352 84 D HA 0.204 4.803 4.640 -0.068 0.000 0.232 84 D C 0.290 176.729 176.300 0.231 0.000 1.055 84 D CA 0.334 54.453 54.000 0.198 0.000 0.891 84 D CB -0.160 40.747 40.800 0.178 0.000 0.897 84 D HN 0.602 nan 8.370 nan 0.000 0.529 85 A N 0.319 123.294 122.820 0.258 0.000 2.366 85 A HA 0.701 4.980 4.320 -0.068 0.000 0.322 85 A C 0.008 177.824 177.584 0.388 0.000 1.397 85 A CA -0.438 51.782 52.037 0.304 0.000 0.984 85 A CB 0.387 19.558 19.000 0.286 0.000 1.149 85 A HN 0.230 nan 8.150 nan 0.000 0.540 86 A N 2.228 125.214 122.820 0.278 0.000 2.325 86 A HA 0.716 4.995 4.320 -0.068 0.000 0.333 86 A C -0.713 176.968 177.584 0.161 0.000 1.155 86 A CA -0.519 51.627 52.037 0.182 0.000 0.814 86 A CB 0.816 19.925 19.000 0.181 0.000 1.206 86 A HN 1.205 nan 8.150 nan 0.000 0.482 87 L N 2.148 123.393 121.223 0.037 0.000 2.287 87 L HA 0.583 4.883 4.340 -0.068 0.000 0.287 87 L C -0.230 176.691 176.870 0.085 0.000 1.022 87 L CA -0.238 54.641 54.840 0.064 0.000 0.814 87 L CB 1.032 43.077 42.059 -0.023 0.000 1.217 87 L HN 0.764 nan 8.230 nan 0.000 0.420 88 M N 6.126 125.777 119.600 0.085 0.000 2.055 88 M HA 0.422 4.861 4.480 -0.068 0.000 0.347 88 M C -1.393 174.975 176.300 0.112 0.000 1.123 88 M CA -0.552 54.771 55.300 0.038 0.000 1.035 88 M CB 0.651 33.228 32.600 -0.038 0.000 1.484 88 M HN 0.392 nan 8.290 nan 0.000 0.428 89 V N 6.970 126.983 119.914 0.164 0.000 2.334 89 V HA 0.292 4.372 4.120 -0.068 0.000 0.267 89 V C 0.265 176.456 176.094 0.162 0.000 1.040 89 V CA -0.634 61.776 62.300 0.184 0.000 0.866 89 V CB 0.558 32.569 31.823 0.313 0.000 1.019 89 V HN 0.802 nan 8.190 nan 0.000 0.468 90 L N 4.417 125.735 121.223 0.158 0.000 2.439 90 L HA 0.302 4.602 4.340 -0.068 0.000 0.269 90 L C 1.591 178.522 176.870 0.101 0.000 1.179 90 L CA -0.486 54.413 54.840 0.098 0.000 0.828 90 L CB 0.423 42.577 42.059 0.158 0.000 1.106 90 L HN 0.675 nan 8.230 nan 0.000 0.467 91 H N 1.111 120.270 119.070 0.148 0.000 2.307 91 H HA 0.032 4.548 4.556 -0.067 0.000 0.303 91 H C 0.304 175.687 175.328 0.092 0.000 1.073 91 H CA 0.633 56.744 56.048 0.105 0.000 1.338 91 H CB 0.112 29.913 29.762 0.065 0.000 1.389 91 H HN 0.313 nan 8.280 nan 0.000 0.503 92 R N -0.284 120.340 120.500 0.207 0.000 2.562 92 R HA 0.690 4.990 4.340 -0.068 0.000 0.298 92 R C 0.159 176.532 176.300 0.122 0.000 0.961 92 R CA -0.289 55.894 56.100 0.139 0.000 0.881 92 R CB 1.683 32.050 30.300 0.112 0.000 1.159 92 R HN 0.683 nan 8.270 nan 0.000 0.450 93 G N 0.910 109.777 108.800 0.112 0.000 2.387 93 G HA2 0.196 4.115 3.960 -0.068 0.000 0.294 93 G HA3 0.196 4.115 3.960 -0.068 0.000 0.294 93 G C -1.698 173.264 174.900 0.104 0.000 1.509 93 G CA -1.090 44.079 45.100 0.116 0.000 0.806 93 G HN 0.508 nan 8.290 nan 0.000 0.546 94 N N 1.403 120.165 118.700 0.104 0.000 2.405 94 N HA 0.468 5.167 4.740 -0.068 0.000 0.260 94 N C 0.829 176.388 175.510 0.083 0.000 1.152 94 N CA 0.372 53.473 53.050 0.085 0.000 0.948 94 N CB 1.355 39.888 38.487 0.077 0.000 1.111 94 N HN 1.020 nan 8.380 nan 0.000 0.485 95 K N 0.969 121.405 120.400 0.060 0.000 2.542 95 K HA 0.186 4.465 4.320 -0.068 0.000 0.276 95 K C 0.641 177.253 176.600 0.021 0.000 0.963 95 K CA 0.012 56.322 56.287 0.039 0.000 0.975 95 K CB -0.146 32.381 32.500 0.045 0.000 0.901 95 K HN 0.496 nan 8.250 nan 0.000 0.506 96 V N -3.108 116.793 119.914 -0.022 0.000 3.166 96 V HA 0.939 5.018 4.120 -0.068 0.000 0.317 96 V C 0.524 176.620 176.094 0.004 0.000 1.136 96 V CA -0.767 61.513 62.300 -0.033 0.000 1.035 96 V CB 1.457 33.191 31.823 -0.149 0.000 1.110 96 V HN 1.324 nan 8.190 nan 0.000 0.450 97 R N 0.869 121.381 120.500 0.020 0.000 2.296 97 R HA 0.260 4.559 4.340 -0.068 0.000 0.323 97 R C 0.088 176.437 176.300 0.082 0.000 1.067 97 R CA 0.149 56.279 56.100 0.050 0.000 0.946 97 R CB -0.618 29.712 30.300 0.050 0.000 0.991 97 R HN 1.000 nan 8.270 nan 0.000 0.448 98 D N 2.999 123.461 120.400 0.103 0.000 2.426 98 D HA -0.048 4.551 4.640 -0.068 0.000 0.261 98 D C 0.792 177.192 176.300 0.168 0.000 1.245 98 D CA 0.408 54.498 54.000 0.149 0.000 0.917 98 D CB 0.376 41.240 40.800 0.107 0.000 1.123 98 D HN 0.669 nan 8.370 nan 0.000 0.508 99 I N 0.729 121.438 120.570 0.233 0.000 4.050 99 I HA 0.084 4.214 4.170 -0.068 0.000 0.327 99 I C 1.632 177.988 176.117 0.398 0.000 1.473 99 I CA -0.432 61.071 61.300 0.339 0.000 1.124 99 I CB 0.138 38.330 38.000 0.320 0.000 1.129 99 I HN 0.175 nan 8.210 nan 0.000 0.428 100 T N 0.299 115.030 114.554 0.295 0.000 2.737 100 T HA -0.256 4.053 4.350 -0.068 0.000 0.269 100 T C 1.738 176.569 174.700 0.219 0.000 1.040 100 T CA 1.988 64.246 62.100 0.263 0.000 1.142 100 T CB -0.611 68.298 68.868 0.070 0.000 0.861 100 T HN 0.703 nan 8.240 nan 0.000 0.456 101 K N 0.797 121.213 120.400 0.027 0.000 2.585 101 K HA -0.138 4.141 4.320 -0.068 0.000 0.194 101 K C 1.281 177.759 176.600 -0.203 0.000 1.037 101 K CA 1.164 57.376 56.287 -0.124 0.000 0.964 101 K CB -0.357 31.998 32.500 -0.241 0.000 0.787 101 K HN 0.489 nan 8.250 nan 0.000 0.488 102 H N -0.673 118.506 119.070 0.182 0.000 2.549 102 H HA 0.208 4.729 4.556 -0.060 0.000 0.279 102 H C -0.381 174.993 175.328 0.078 0.000 1.018 102 H CA -0.225 55.880 56.048 0.096 0.000 1.175 102 H CB 0.015 29.782 29.762 0.009 0.000 1.485 102 H HN 0.076 nan 8.280 nan 0.000 0.543 103 F N 0.714 120.754 119.950 0.151 0.000 2.461 103 F HA 0.472 4.963 4.527 -0.061 0.000 0.332 103 F C 0.976 176.819 175.800 0.072 0.000 1.073 103 F CA -0.580 57.516 58.000 0.159 0.000 1.017 103 F CB 1.161 40.217 39.000 0.094 0.000 1.301 103 F HN -0.224 nan 8.300 nan 0.000 0.492 104 R N -0.126 120.522 120.500 0.245 0.000 2.869 104 R HA 0.286 4.585 4.340 -0.068 0.000 0.263 104 R C -0.816 175.483 176.300 -0.002 0.000 1.066 104 R CA -0.764 55.330 56.100 -0.011 0.000 0.960 104 R CB 1.284 31.376 30.300 -0.347 0.000 1.221 104 R HN 0.524 nan 8.270 nan 0.000 0.474 105 D N 0.777 121.132 120.400 -0.074 0.000 2.369 105 D HA 0.087 4.686 4.640 -0.068 0.000 0.211 105 D C -0.145 176.106 176.300 -0.081 0.000 1.077 105 D CA 0.725 54.688 54.000 -0.062 0.000 0.842 105 D CB 0.823 41.586 40.800 -0.062 0.000 0.947 105 D HN 0.550 nan 8.370 nan 0.000 0.509 106 T N -3.240 111.245 114.554 -0.115 0.000 2.739 106 T HA 0.454 4.764 4.350 -0.068 0.000 0.303 106 T C -0.274 174.338 174.700 -0.148 0.000 1.389 106 T CA -0.913 61.106 62.100 -0.134 0.000 1.001 106 T CB 1.540 70.325 68.868 -0.138 0.000 1.436 106 T HN -0.160 nan 8.240 nan 0.000 0.500 107 A N 0.830 123.543 122.820 -0.177 0.000 3.065 107 A HA 0.357 4.636 4.320 -0.068 0.000 0.262 107 A C 1.651 179.166 177.584 -0.115 0.000 1.901 107 A CA -0.144 51.804 52.037 -0.147 0.000 1.475 107 A CB -0.932 17.953 19.000 -0.191 0.000 0.984 107 A HN 0.702 nan 8.150 nan 0.000 0.618 108 R N 0.376 120.774 120.500 -0.170 0.000 2.366 108 R HA 0.110 4.410 4.340 -0.068 0.000 0.201 108 R C 0.753 177.009 176.300 -0.073 0.000 1.057 108 R CA 0.997 56.958 56.100 -0.231 0.000 1.086 108 R CB -1.394 28.570 30.300 -0.559 0.000 0.914 108 R HN 0.829 nan 8.270 nan 0.000 0.476 109 M N -0.309 119.312 119.600 0.035 0.000 2.416 109 M HA 0.527 4.966 4.480 -0.068 0.000 0.227 109 M C 0.169 176.518 176.300 0.083 0.000 1.063 109 M CA 0.003 55.363 55.300 0.100 0.000 1.192 109 M CB 1.065 33.671 32.600 0.010 0.000 1.274 109 M HN 0.088 nan 8.290 nan 0.000 0.645 110 K N 1.137 121.613 120.400 0.128 0.000 2.587 110 K HA 0.273 4.552 4.320 -0.068 0.000 0.256 110 K C -1.039 175.660 176.600 0.164 0.000 0.974 110 K CA -0.833 55.530 56.287 0.126 0.000 0.855 110 K CB 0.919 33.469 32.500 0.084 0.000 1.292 110 K HN 0.680 nan 8.250 nan 0.000 0.444 111 K N 0.950 121.453 120.400 0.172 0.000 2.364 111 K HA 0.154 4.434 4.320 -0.068 0.000 0.265 111 K C 0.980 177.650 176.600 0.117 0.000 1.189 111 K CA 2.350 58.732 56.287 0.158 0.000 1.224 111 K CB -0.739 31.831 32.500 0.116 0.000 0.813 111 K HN 1.886 nan 8.250 nan 0.000 0.490 112 G N 2.569 111.443 108.800 0.123 0.000 2.173 112 G HA2 -0.214 3.706 3.960 -0.068 0.000 0.174 112 G HA3 -0.214 3.706 3.960 -0.068 0.000 0.174 112 G C -0.117 174.831 174.900 0.081 0.000 1.025 112 G CA 0.010 45.162 45.100 0.086 0.000 0.706 112 G HN 0.869 nan 8.290 nan 0.000 0.499 113 T N -1.843 112.774 114.554 0.105 0.000 2.918 113 T HA 0.728 5.037 4.350 -0.068 0.000 0.286 113 T C -2.772 171.960 174.700 0.053 0.000 1.026 113 T CA -2.099 60.045 62.100 0.075 0.000 1.031 113 T CB 2.734 71.652 68.868 0.083 0.000 1.046 113 T HN -0.037 nan 8.240 nan 0.000 0.479 114 P HA 0.242 nan 4.420 nan 0.000 0.258 114 P C -0.991 176.273 177.300 -0.061 0.000 1.187 114 P CA -0.070 63.017 63.100 -0.021 0.000 0.767 114 P CB 0.300 31.981 31.700 -0.033 0.000 0.770 115 V N 5.421 125.289 119.914 -0.076 0.000 2.604 115 V HA 0.436 4.515 4.120 -0.068 0.000 0.305 115 V C -0.001 175.951 176.094 -0.237 0.000 1.043 115 V CA -0.607 61.596 62.300 -0.161 0.000 0.888 115 V CB 2.583 34.318 31.823 -0.147 0.000 0.995 115 V HN 0.134 nan 8.190 nan 0.000 0.429 116 V N 3.011 122.718 119.914 -0.345 0.000 2.525 116 V HA 0.712 4.791 4.120 -0.068 0.000 0.299 116 V C 0.411 176.099 176.094 -0.677 0.000 1.034 116 V CA -0.313 61.716 62.300 -0.451 0.000 0.863 116 V CB 2.044 33.673 31.823 -0.323 0.000 0.999 116 V HN 0.993 nan 8.190 nan 0.000 0.423 117 G N 4.004 112.032 108.800 -1.287 0.000 2.322 117 G HA2 0.566 4.486 3.960 -0.068 0.000 0.309 117 G HA3 0.566 4.486 3.960 -0.068 0.000 0.309 117 G C -0.771 173.558 174.900 -0.952 0.000 1.121 117 G CA -0.346 43.860 45.100 -1.489 0.000 0.886 117 G HN 0.559 nan 8.290 nan 0.000 0.447 118 V N 2.900 122.531 119.914 -0.471 0.000 2.407 118 V HA 0.464 4.543 4.120 -0.068 0.000 0.278 118 V C 0.056 176.031 176.094 -0.198 0.000 1.037 118 V CA -0.562 61.562 62.300 -0.293 0.000 0.900 118 V CB 1.199 32.902 31.823 -0.201 0.000 0.983 118 V HN 0.496 nan 8.190 nan 0.000 0.459 119 V N 3.774 123.564 119.914 -0.207 0.000 2.864 119 V HA 0.668 4.747 4.120 -0.068 0.000 0.314 119 V C -0.486 175.535 176.094 -0.123 0.000 1.073 119 V CA -0.654 61.532 62.300 -0.190 0.000 0.956 119 V CB 2.275 33.847 31.823 -0.418 0.000 1.023 119 V HN 0.943 nan 8.190 nan 0.000 0.435 120 N N 2.699 121.356 118.700 -0.071 0.000 3.112 120 N HA 0.295 4.994 4.740 -0.068 0.000 0.231 120 N C -1.480 174.020 175.510 -0.016 0.000 1.385 120 N CA -0.396 52.630 53.050 -0.040 0.000 0.790 120 N CB 0.805 39.275 38.487 -0.028 0.000 1.563 120 N HN 0.918 nan 8.380 nan 0.000 0.613 121 N N 0.327 119.024 118.700 -0.005 0.000 2.647 121 N HA 0.552 5.251 4.740 -0.068 0.000 0.266 121 N C 0.423 175.940 175.510 0.013 0.000 1.373 121 N CA -0.424 52.631 53.050 0.009 0.000 0.807 121 N CB 0.560 39.069 38.487 0.036 0.000 1.513 121 N HN 0.091 nan 8.380 nan 0.000 0.505 122 A N -0.745 122.080 122.820 0.009 0.000 2.178 122 A HA -0.147 4.132 4.320 -0.068 0.000 0.218 122 A C 1.394 178.991 177.584 0.022 0.000 1.157 122 A CA 1.867 53.910 52.037 0.009 0.000 0.689 122 A CB -1.028 17.973 19.000 0.001 0.000 0.787 122 A HN 0.827 nan 8.150 nan 0.000 0.465 123 D N -0.459 119.965 120.400 0.040 0.000 2.106 123 D HA -0.079 4.520 4.640 -0.068 0.000 0.203 123 D C 1.446 177.781 176.300 0.059 0.000 0.977 123 D CA 2.117 56.149 54.000 0.053 0.000 0.844 123 D CB 0.083 40.931 40.800 0.079 0.000 1.002 123 D HN 0.408 nan 8.370 nan 0.000 0.461 124 V N -2.718 117.242 119.914 0.076 0.000 3.176 124 V HA 0.654 4.733 4.120 -0.068 0.000 0.332 124 V C 1.077 177.189 176.094 0.030 0.000 1.414 124 V CA 0.141 62.482 62.300 0.068 0.000 1.133 124 V CB -0.203 31.696 31.823 0.126 0.000 1.088 124 V HN 0.360 nan 8.190 nan 0.000 0.473 125 G N 2.002 110.812 108.800 0.017 0.000 2.566 125 G HA2 -0.276 3.644 3.960 -0.068 0.000 0.280 125 G HA3 -0.276 3.644 3.960 -0.068 0.000 0.280 125 G C -0.016 174.871 174.900 -0.021 0.000 1.225 125 G CA 0.362 45.461 45.100 -0.001 0.000 0.966 125 G HN 0.720 nan 8.290 nan 0.000 0.560 126 R N -0.032 120.452 120.500 -0.027 0.000 2.297 126 R HA 0.706 5.006 4.340 -0.068 0.000 0.308 126 R C 0.132 176.398 176.300 -0.057 0.000 1.029 126 R CA -0.187 55.885 56.100 -0.047 0.000 0.929 126 R CB 1.327 31.603 30.300 -0.039 0.000 1.046 126 R HN 0.801 nan 8.270 nan 0.000 0.461 127 L N 2.022 123.190 121.223 -0.093 0.000 2.671 127 L HA 0.568 4.868 4.340 -0.068 0.000 0.259 127 L C -1.752 175.037 176.870 -0.135 0.000 1.021 127 L CA -0.943 53.841 54.840 -0.093 0.000 0.871 127 L CB 2.270 44.278 42.059 -0.085 0.000 1.472 127 L HN 0.454 nan 8.230 nan 0.000 0.410 128 I N 3.062 123.569 120.570 -0.105 0.000 2.498 128 I HA 0.435 4.564 4.170 -0.068 0.000 0.290 128 I C -1.079 175.000 176.117 -0.064 0.000 1.032 128 I CA -0.321 60.881 61.300 -0.162 0.000 1.073 128 I CB 1.745 39.656 38.000 -0.148 0.000 1.251 128 I HN 0.559 nan 8.210 nan 0.000 0.426 129 F N 3.701 123.578 119.950 -0.121 0.000 2.507 129 F HA 0.760 5.256 4.527 -0.053 0.000 0.325 129 F C -0.263 175.491 175.800 -0.076 0.000 1.116 129 F CA -1.127 56.835 58.000 -0.063 0.000 0.930 129 F CB 1.622 40.623 39.000 0.001 0.000 1.146 129 F HN 0.371 nan 8.300 nan 0.000 0.447 130 S N 2.399 118.179 115.700 0.133 0.000 2.473 130 S HA 0.966 5.395 4.470 -0.068 0.000 0.307 130 S C -0.476 174.192 174.600 0.113 0.000 1.094 130 S CA -0.012 58.209 58.200 0.036 0.000 1.070 130 S CB 1.177 64.364 63.200 -0.022 0.000 1.019 130 S HN 1.452 nan 8.310 nan 0.000 0.480 131 G N 1.541 110.393 108.800 0.086 0.000 2.975 131 G HA2 0.624 4.543 3.960 -0.068 0.000 0.291 131 G HA3 0.624 4.543 3.960 -0.068 0.000 0.291 131 G C -1.624 173.310 174.900 0.056 0.000 1.334 131 G CA -0.847 44.312 45.100 0.098 0.000 0.843 131 G HN 0.708 nan 8.290 nan 0.000 0.548 132 E N -0.233 120.011 120.200 0.073 0.000 2.179 132 E HA 0.532 4.841 4.350 -0.068 0.000 0.275 132 E C -0.109 176.550 176.600 0.098 0.000 0.945 132 E CA -0.699 55.742 56.400 0.067 0.000 0.792 132 E CB 2.121 31.851 29.700 0.049 0.000 1.125 132 E HN 0.624 nan 8.360 nan 0.000 0.397 133 A N 3.944 126.849 122.820 0.142 0.000 2.492 133 A HA 0.121 4.400 4.320 -0.068 0.000 0.254 133 A C 0.407 178.061 177.584 0.116 0.000 1.091 133 A CA 0.121 52.307 52.037 0.247 0.000 0.768 133 A CB 0.125 19.404 19.000 0.464 0.000 1.028 133 A HN 0.734 nan 8.150 nan 0.000 0.498 134 L N 1.719 122.884 121.223 -0.097 0.000 2.562 134 L HA 0.280 4.580 4.340 -0.068 0.000 0.188 134 L C 1.282 178.164 176.870 0.019 0.000 1.342 134 L CA 1.188 55.976 54.840 -0.088 0.000 1.104 134 L CB -0.069 41.862 42.059 -0.214 0.000 1.257 134 L HN 0.906 nan 8.230 nan 0.000 0.632 135 T N -4.127 110.399 114.554 -0.047 0.000 2.816 135 T HA 0.310 4.619 4.350 -0.068 0.000 0.299 135 T C -1.192 173.679 174.700 0.285 0.000 1.230 135 T CA -0.568 61.640 62.100 0.181 0.000 1.007 135 T CB 1.587 70.526 68.868 0.119 0.000 1.289 135 T HN 0.099 nan 8.240 nan 0.000 0.508 136 Y N 1.188 121.683 120.300 0.325 0.000 2.307 136 Y HA 0.637 5.145 4.550 -0.069 0.000 0.324 136 Y C -0.323 175.702 175.900 0.208 0.000 1.238 136 Y CA -0.469 57.852 58.100 0.369 0.000 1.280 136 Y CB 0.895 39.525 38.460 0.284 0.000 1.248 136 Y HN 0.510 nan 8.280 nan 0.000 0.508 137 K N 4.650 124.664 120.400 -0.644 0.000 2.426 137 K HA 0.165 4.445 4.320 -0.068 0.000 0.254 137 K C -0.320 175.927 176.600 -0.588 0.000 0.936 137 K CA -0.564 55.485 56.287 -0.396 0.000 0.801 137 K CB 1.855 34.259 32.500 -0.161 0.000 1.139 137 K HN 0.787 nan 8.250 nan 0.000 0.424 138 D N 1.516 121.803 120.400 -0.189 0.000 2.077 138 D HA 0.003 4.603 4.640 -0.068 0.000 0.196 138 D C 0.359 176.625 176.300 -0.057 0.000 0.986 138 D CA 1.286 55.269 54.000 -0.029 0.000 0.829 138 D CB 0.512 41.361 40.800 0.081 0.000 0.983 138 D HN 0.418 nan 8.370 nan 0.000 0.453 139 I N 1.036 121.571 120.570 -0.060 0.000 2.529 139 I HA 0.130 4.259 4.170 -0.068 0.000 0.284 139 I C -1.056 175.003 176.117 -0.097 0.000 1.088 139 I CA -0.532 60.731 61.300 -0.061 0.000 1.062 139 I CB 2.856 40.840 38.000 -0.028 0.000 1.218 139 I HN -0.337 nan 8.210 nan 0.000 0.442 140 V N 6.940 126.767 119.914 -0.145 0.000 2.427 140 V HA 0.375 4.455 4.120 -0.068 0.000 0.286 140 V C 0.055 176.026 176.094 -0.204 0.000 1.034 140 V CA -0.720 61.448 62.300 -0.219 0.000 0.893 140 V CB 2.103 33.688 31.823 -0.397 0.000 0.982 140 V HN 0.352 nan 8.190 nan 0.000 0.452 141 V N 6.562 126.365 119.914 -0.184 0.000 2.364 141 V HA 0.359 4.439 4.120 -0.068 0.000 0.272 141 V C 0.236 176.223 176.094 -0.179 0.000 1.036 141 V CA -0.313 61.898 62.300 -0.149 0.000 0.880 141 V CB 1.219 32.982 31.823 -0.100 0.000 0.991 141 V HN 0.621 nan 8.190 nan 0.000 0.460 142 L N 4.799 125.918 121.223 -0.174 0.000 2.466 142 L HA 0.287 4.587 4.340 -0.068 0.000 0.257 142 L C 1.776 178.570 176.870 -0.127 0.000 1.189 142 L CA -0.197 54.536 54.840 -0.177 0.000 0.813 142 L CB 0.344 42.293 42.059 -0.183 0.000 1.118 142 L HN 0.697 nan 8.230 nan 0.000 0.471 143 M N 1.321 120.850 119.600 -0.119 0.000 2.346 143 M HA -0.157 4.282 4.480 -0.068 0.000 0.263 143 M C 1.066 177.324 176.300 -0.070 0.000 1.064 143 M CA 1.675 56.924 55.300 -0.085 0.000 1.083 143 M CB -0.201 32.353 32.600 -0.077 0.000 1.399 143 M HN 0.774 nan 8.290 nan 0.000 0.435 144 D N -1.150 119.204 120.400 -0.076 0.000 2.395 144 D HA 0.151 4.751 4.640 -0.068 0.000 0.226 144 D C 1.218 177.487 176.300 -0.052 0.000 1.146 144 D CA 0.755 54.721 54.000 -0.057 0.000 0.830 144 D CB -0.307 40.460 40.800 -0.055 0.000 0.958 144 D HN 0.563 nan 8.370 nan 0.000 0.501 145 G N 0.486 109.251 108.800 -0.059 0.000 2.245 145 G HA2 -0.307 3.613 3.960 -0.068 0.000 0.264 145 G HA3 -0.307 3.613 3.960 -0.068 0.000 0.264 145 G C 0.176 175.044 174.900 -0.053 0.000 0.985 145 G CA 0.429 45.498 45.100 -0.051 0.000 0.625 145 G HN 0.556 nan 8.290 nan 0.000 0.536 146 D N 0.218 120.580 120.400 -0.063 0.000 2.414 146 D HA 0.606 5.205 4.640 -0.068 0.000 0.251 146 D C 0.122 176.375 176.300 -0.078 0.000 1.252 146 D CA 0.916 54.880 54.000 -0.060 0.000 0.999 146 D CB 0.884 41.647 40.800 -0.062 0.000 1.093 146 D HN 0.109 nan 8.370 nan 0.000 0.515 147 T N 0.769 115.283 114.554 -0.067 0.000 2.956 147 T HA 0.448 4.758 4.350 -0.068 0.000 0.312 147 T C -0.566 174.096 174.700 -0.063 0.000 1.151 147 T CA -0.627 61.428 62.100 -0.076 0.000 1.024 147 T CB 1.281 70.118 68.868 -0.053 0.000 1.140 147 T HN 0.264 nan 8.240 nan 0.000 0.473 148 M N 3.999 123.549 119.600 -0.083 0.000 2.395 148 M HA 0.493 4.932 4.480 -0.068 0.000 0.307 148 M C -2.732 173.546 176.300 -0.036 0.000 1.091 148 M CA -2.140 53.130 55.300 -0.049 0.000 0.919 148 M CB 2.757 35.317 32.600 -0.067 0.000 1.662 148 M HN 0.267 nan 8.290 nan 0.000 0.440 149 P HA 0.270 nan 4.420 nan 0.000 0.285 149 P C 0.320 177.649 177.300 0.048 0.000 1.269 149 P CA 0.006 63.122 63.100 0.027 0.000 0.844 149 P CB 1.148 32.884 31.700 0.061 0.000 1.094 150 G N 1.227 110.058 108.800 0.050 0.000 2.393 150 G HA2 -0.211 3.709 3.960 -0.068 0.000 0.299 150 G HA3 -0.211 3.709 3.960 -0.068 0.000 0.299 150 G C -0.210 174.725 174.900 0.059 0.000 0.990 150 G CA -0.024 45.145 45.100 0.115 0.000 1.118 150 G HN 0.434 nan 8.290 nan 0.000 0.513 151 L N -0.877 120.273 121.223 -0.121 0.000 2.352 151 L HA 0.794 5.094 4.340 -0.068 0.000 0.269 151 L C 0.121 177.015 176.870 0.041 0.000 1.034 151 L CA -1.180 53.673 54.840 0.023 0.000 0.806 151 L CB 1.568 43.642 42.059 0.024 0.000 1.244 151 L HN 0.189 nan 8.230 nan 0.000 0.447 152 F N 1.548 121.560 119.950 0.102 0.000 2.467 152 F HA 0.684 5.167 4.527 -0.073 0.000 0.336 152 F C -0.005 175.850 175.800 0.091 0.000 1.123 152 F CA -0.937 57.165 58.000 0.169 0.000 0.964 152 F CB 1.359 40.548 39.000 0.317 0.000 1.136 152 F HN 0.432 nan 8.300 nan 0.000 0.447 153 A N 5.666 128.087 122.820 -0.666 0.000 2.293 153 A HA 0.735 5.014 4.320 -0.068 0.000 0.302 153 A C -1.825 175.161 177.584 -0.997 0.000 1.119 153 A CA -0.250 51.238 52.037 -0.916 0.000 0.823 153 A CB 0.308 18.961 19.000 -0.578 0.000 1.097 153 A HN 0.979 nan 8.150 nan 0.000 0.491 154 Y N -2.098 117.799 120.300 -0.671 0.000 2.565 154 Y HA 0.539 5.055 4.550 -0.058 0.000 0.330 154 Y C -0.661 175.080 175.900 -0.264 0.000 1.150 154 Y CA -1.391 56.459 58.100 -0.417 0.000 1.055 154 Y CB 0.669 38.957 38.460 -0.287 0.000 1.337 154 Y HN 0.316 nan 8.280 nan 0.000 0.457 155 K N 1.321 121.743 120.400 0.036 0.000 2.273 155 K HA 0.892 5.172 4.320 -0.068 0.000 0.287 155 K C -0.400 176.266 176.600 0.111 0.000 1.089 155 K CA 0.144 56.440 56.287 0.016 0.000 0.909 155 K CB 0.183 32.684 32.500 0.002 0.000 1.123 155 K HN 1.178 nan 8.250 nan 0.000 0.473 156 A N 1.054 123.938 122.820 0.107 0.000 2.594 156 A HA 0.730 5.009 4.320 -0.068 0.000 0.296 156 A C -0.846 176.720 177.584 -0.030 0.000 1.061 156 A CA -0.607 51.505 52.037 0.125 0.000 0.689 156 A CB 1.475 20.675 19.000 0.334 0.000 1.280 156 A HN 0.883 nan 8.150 nan 0.000 0.406 157 A N 1.902 124.691 122.820 -0.051 0.000 2.437 157 A HA 0.598 4.877 4.320 -0.068 0.000 0.303 157 A C 0.640 178.054 177.584 -0.283 0.000 1.324 157 A CA 0.638 52.605 52.037 -0.116 0.000 0.983 157 A CB -1.038 17.938 19.000 -0.040 0.000 1.142 157 A HN 1.790 nan 8.150 nan 0.000 0.541 158 T N 0.697 115.023 114.554 -0.380 0.000 2.949 158 T HA 0.866 5.175 4.350 -0.068 0.000 0.287 158 T C -0.142 174.198 174.700 -0.600 0.000 1.034 158 T CA -0.928 60.805 62.100 -0.612 0.000 1.018 158 T CB 1.508 70.040 68.868 -0.560 0.000 1.135 158 T HN 0.719 nan 8.240 nan 0.000 0.532 159 R N -0.281 119.589 120.500 -1.049 0.000 2.817 159 R HA 0.729 5.029 4.340 -0.068 0.000 0.268 159 R C -0.731 175.261 176.300 -0.513 0.000 1.027 159 R CA -1.300 54.377 56.100 -0.705 0.000 0.928 159 R CB 1.562 31.444 30.300 -0.698 0.000 1.228 159 R HN 0.885 nan 8.270 nan 0.000 0.469 160 A N 0.282 122.966 122.820 -0.226 0.000 2.531 160 A HA 0.432 4.711 4.320 -0.068 0.000 0.236 160 A C 1.235 178.814 177.584 -0.008 0.000 1.062 160 A CA 1.197 53.196 52.037 -0.063 0.000 0.760 160 A CB -0.457 18.524 19.000 -0.031 0.000 0.995 160 A HN 1.031 nan 8.150 nan 0.000 0.501 161 G N -0.087 108.783 108.800 0.117 0.000 2.279 161 G HA2 -0.243 3.676 3.960 -0.068 0.000 0.223 161 G HA3 -0.243 3.676 3.960 -0.068 0.000 0.223 161 G C 0.586 175.699 174.900 0.356 0.000 1.015 161 G CA 0.604 45.818 45.100 0.190 0.000 0.621 161 G HN 0.711 nan 8.290 nan 0.000 0.506 162 Y N 1.984 122.365 120.300 0.135 0.000 2.578 162 Y HA 0.584 5.102 4.550 -0.053 0.000 0.297 162 Y C 2.061 178.181 175.900 0.366 0.000 1.176 162 Y CA -0.190 58.011 58.100 0.168 0.000 1.315 162 Y CB -0.647 37.792 38.460 -0.035 0.000 1.031 162 Y HN 0.585 nan 8.280 nan 0.000 0.524 163 A N -0.267 122.845 122.820 0.486 0.000 2.488 163 A HA 0.466 4.745 4.320 -0.068 0.000 0.249 163 A C 1.579 179.307 177.584 0.241 0.000 1.083 163 A CA 0.763 53.024 52.037 0.373 0.000 0.768 163 A CB -0.490 18.660 19.000 0.250 0.000 1.017 163 A HN 0.775 nan 8.150 nan 0.000 0.496 164 G N 1.636 110.584 108.800 0.247 0.000 2.213 164 G HA2 -0.007 3.912 3.960 -0.068 0.000 0.226 164 G HA3 -0.007 3.912 3.960 -0.068 0.000 0.226 164 G C 0.816 175.824 174.900 0.180 0.000 0.992 164 G CA 0.295 45.499 45.100 0.174 0.000 0.632 164 G HN 1.900 nan 8.290 nan 0.000 0.511 165 G N 0.517 109.446 108.800 0.214 0.000 2.432 165 G HA2 0.688 4.607 3.960 -0.068 0.000 0.257 165 G HA3 0.688 4.607 3.960 -0.068 0.000 0.257 165 G C 0.452 175.433 174.900 0.135 0.000 1.238 165 G CA 0.799 45.980 45.100 0.135 0.000 0.838 165 G HN 1.517 nan 8.290 nan 0.000 0.547 166 A N 1.426 124.275 122.820 0.049 0.000 2.401 166 A HA 0.525 4.804 4.320 -0.068 0.000 0.259 166 A C 0.051 177.574 177.584 -0.102 0.000 1.103 166 A CA -0.229 51.814 52.037 0.011 0.000 0.789 166 A CB 0.752 19.736 19.000 -0.028 0.000 1.035 166 A HN 0.754 nan 8.150 nan 0.000 0.491 167 V N 4.103 123.961 119.914 -0.093 0.000 2.398 167 V HA 0.466 4.546 4.120 -0.068 0.000 0.286 167 V C -0.188 175.723 176.094 -0.306 0.000 1.026 167 V CA -0.232 61.940 62.300 -0.214 0.000 0.868 167 V CB 1.014 32.771 31.823 -0.109 0.000 0.982 167 V HN 0.736 nan 8.190 nan 0.000 0.443 168 L N 3.862 124.856 121.223 -0.381 0.000 2.362 168 L HA 1.015 5.315 4.340 -0.068 0.000 0.271 168 L C 0.079 176.676 176.870 -0.455 0.000 1.002 168 L CA -0.582 53.979 54.840 -0.464 0.000 0.818 168 L CB 1.713 43.539 42.059 -0.388 0.000 1.298 168 L HN 0.634 nan 8.230 nan 0.000 0.420 169 A N 1.551 123.990 122.820 -0.636 0.000 2.858 169 A HA 0.977 5.257 4.320 -0.068 0.000 0.232 169 A C -0.128 177.300 177.584 -0.261 0.000 1.258 169 A CA -0.070 51.708 52.037 -0.432 0.000 0.909 169 A CB 1.063 19.780 19.000 -0.473 0.000 1.491 169 A HN 0.714 nan 8.150 nan 0.000 0.472 170 K N 1.053 121.413 120.400 -0.067 0.000 2.954 170 K HA 0.495 4.774 4.320 -0.068 0.000 0.171 170 K C -0.823 175.856 176.600 0.132 0.000 1.079 170 K CA 0.137 56.447 56.287 0.038 0.000 0.908 170 K CB 0.179 32.679 32.500 0.001 0.000 1.142 170 K HN 0.772 nan 8.250 nan 0.000 0.613 171 D N 1.243 121.815 120.400 0.287 0.000 2.368 171 D HA 0.381 4.980 4.640 -0.068 0.000 0.268 171 D C 1.246 177.591 176.300 0.075 0.000 1.298 171 D CA 2.176 56.280 54.000 0.173 0.000 0.938 171 D CB 0.057 40.885 40.800 0.046 0.000 1.101 171 D HN 0.919 nan 8.370 nan 0.000 0.509 172 G N 3.359 112.186 108.800 0.046 0.000 2.547 172 G HA2 -0.250 3.670 3.960 -0.068 0.000 0.271 172 G HA3 -0.250 3.670 3.960 -0.068 0.000 0.271 172 G C 0.823 175.741 174.900 0.030 0.000 1.209 172 G CA 0.356 45.470 45.100 0.024 0.000 0.959 172 G HN 1.189 nan 8.290 nan 0.000 0.563 173 A N 0.271 123.104 122.820 0.021 0.000 2.337 173 A HA 0.590 4.870 4.320 -0.068 0.000 0.227 173 A C 1.110 178.710 177.584 0.026 0.000 1.259 173 A CA 1.828 53.876 52.037 0.017 0.000 0.870 173 A CB -1.083 17.923 19.000 0.009 0.000 0.927 173 A HN 2.033 nan 8.150 nan 0.000 0.497 174 D N -0.169 120.259 120.400 0.045 0.000 2.177 174 D HA 0.520 5.119 4.640 -0.068 0.000 0.247 174 D C -0.167 176.197 176.300 0.108 0.000 1.063 174 D CA -0.008 54.034 54.000 0.070 0.000 0.867 174 D CB 0.690 41.531 40.800 0.069 0.000 1.168 174 D HN 0.212 nan 8.370 nan 0.000 0.445 175 T N 0.805 115.405 114.554 0.076 0.000 2.749 175 T HA 0.594 4.903 4.350 -0.068 0.000 0.287 175 T C -0.443 174.308 174.700 0.084 0.000 0.970 175 T CA -0.383 61.728 62.100 0.017 0.000 0.980 175 T CB -0.071 68.752 68.868 -0.075 0.000 0.924 175 T HN 0.540 nan 8.240 nan 0.000 0.456 176 F N 0.859 120.744 119.950 -0.108 0.000 2.576 176 F HA 0.757 5.249 4.527 -0.058 0.000 0.313 176 F C -1.012 174.647 175.800 -0.235 0.000 1.078 176 F CA -1.858 56.064 58.000 -0.130 0.000 0.921 176 F CB 0.893 39.840 39.000 -0.088 0.000 1.232 176 F HN 0.362 nan 8.300 nan 0.000 0.459 177 I N 3.891 124.223 120.570 -0.397 0.000 2.471 177 I HA 0.090 4.219 4.170 -0.068 0.000 0.286 177 I C 0.727 176.517 176.117 -0.545 0.000 1.079 177 I CA -0.379 60.510 61.300 -0.684 0.000 1.398 177 I CB 1.371 38.639 38.000 -1.221 0.000 1.403 177 I HN 0.718 nan 8.210 nan 0.000 0.530 178 V N 5.384 125.035 119.914 -0.439 0.000 2.446 178 V HA 0.257 4.337 4.120 -0.068 0.000 0.244 178 V C 1.107 177.279 176.094 0.130 0.000 1.039 178 V CA 1.230 63.448 62.300 -0.136 0.000 1.045 178 V CB -0.893 30.816 31.823 -0.191 0.000 0.681 178 V HN 1.051 nan 8.190 nan 0.000 0.459 179 G N -0.275 108.610 108.800 0.141 0.000 2.344 179 G HA2 0.377 4.296 3.960 -0.068 0.000 0.282 179 G HA3 0.377 4.296 3.960 -0.068 0.000 0.282 179 G C -0.735 174.329 174.900 0.272 0.000 1.281 179 G CA -0.046 45.246 45.100 0.321 0.000 0.877 179 G HN 0.276 nan 8.290 nan 0.000 0.494 180 T N -2.048 112.683 114.554 0.297 0.000 2.925 180 T HA 0.600 4.909 4.350 -0.068 0.000 0.285 180 T C -0.170 174.740 174.700 0.351 0.000 1.021 180 T CA -0.470 61.806 62.100 0.293 0.000 1.042 180 T CB 1.853 70.879 68.868 0.264 0.000 1.037 180 T HN 0.833 nan 8.240 nan 0.000 0.481 181 H N 0.584 119.831 119.070 0.295 0.000 2.803 181 H HA 0.439 4.959 4.556 -0.059 0.000 0.330 181 H C 0.547 176.052 175.328 0.294 0.000 1.057 181 H CA 0.384 56.645 56.048 0.354 0.000 1.458 181 H CB 0.757 30.771 29.762 0.420 0.000 1.470 181 H HN 0.602 nan 8.280 nan 0.000 0.560 182 S N 2.682 118.225 115.700 -0.261 0.000 2.979 182 S HA 0.499 4.928 4.470 -0.068 0.000 0.243 182 S C -0.247 174.171 174.600 -0.303 0.000 1.036 182 S CA 0.283 58.419 58.200 -0.108 0.000 0.846 182 S CB 0.494 63.689 63.200 -0.008 0.000 0.806 182 S HN 0.810 nan 8.310 nan 0.000 0.568 183 A N 0.344 122.916 122.820 -0.413 0.000 2.498 183 A HA 0.807 5.087 4.320 -0.068 0.000 0.298 183 A C -0.519 177.022 177.584 -0.073 0.000 1.075 183 A CA -0.336 51.550 52.037 -0.252 0.000 0.714 183 A CB 1.589 20.449 19.000 -0.234 0.000 1.299 183 A HN 0.479 nan 8.150 nan 0.000 0.407 184 G N -0.752 108.076 108.800 0.047 0.000 2.682 184 G HA2 0.726 4.645 3.960 -0.068 0.000 0.300 184 G HA3 0.726 4.645 3.960 -0.068 0.000 0.300 184 G C -0.531 174.401 174.900 0.053 0.000 1.391 184 G CA -0.049 45.131 45.100 0.133 0.000 0.990 184 G HN 1.608 nan 8.290 nan 0.000 0.501 185 G N 0.317 109.157 108.800 0.067 0.000 2.760 185 G HA2 0.454 4.373 3.960 -0.068 0.000 0.296 185 G HA3 0.454 4.373 3.960 -0.068 0.000 0.296 185 G C -0.175 174.726 174.900 0.002 0.000 1.427 185 G CA -0.486 44.626 45.100 0.019 0.000 1.109 185 G HN 1.298 nan 8.290 nan 0.000 0.553 186 N N 0.199 118.884 118.700 -0.026 0.000 2.667 186 N HA -0.098 4.601 4.740 -0.068 0.000 0.263 186 N C 1.543 177.029 175.510 -0.039 0.000 1.038 186 N CA 2.414 55.446 53.050 -0.030 0.000 0.749 186 N CB -0.950 37.525 38.487 -0.019 0.000 0.892 186 N HN 2.367 nan 8.380 nan 0.000 0.546 187 G N -1.858 106.909 108.800 -0.055 0.000 2.225 187 G HA2 -0.223 3.696 3.960 -0.068 0.000 0.254 187 G HA3 -0.223 3.696 3.960 -0.068 0.000 0.254 187 G C 0.091 174.931 174.900 -0.100 0.000 0.988 187 G CA 0.467 45.530 45.100 -0.062 0.000 0.625 187 G HN 1.345 nan 8.290 nan 0.000 0.527 188 V N 1.183 121.012 119.914 -0.142 0.000 2.483 188 V HA 0.806 4.885 4.120 -0.068 0.000 0.297 188 V C 0.575 176.393 176.094 -0.460 0.000 1.027 188 V CA 0.371 62.476 62.300 -0.326 0.000 0.855 188 V CB 1.320 32.916 31.823 -0.379 0.000 0.995 188 V HN 1.108 nan 8.190 nan 0.000 0.424 189 G N 5.193 113.626 108.800 -0.612 0.000 2.412 189 G HA2 0.622 4.541 3.960 -0.068 0.000 0.318 189 G HA3 0.622 4.541 3.960 -0.068 0.000 0.318 189 G C -1.743 172.305 174.900 -1.420 0.000 1.146 189 G CA -0.367 44.392 45.100 -0.569 0.000 0.882 189 G HN 0.664 nan 8.290 nan 0.000 0.501 190 Y N -0.410 119.563 120.300 -0.546 0.000 2.406 190 Y HA 0.459 4.969 4.550 -0.065 0.000 0.340 190 Y C 0.515 176.384 175.900 -0.052 0.000 0.975 190 Y CA -1.108 56.731 58.100 -0.436 0.000 1.056 190 Y CB 1.929 40.215 38.460 -0.290 0.000 1.210 190 Y HN 0.781 nan 8.280 nan 0.000 0.448 191 C N 0.051 119.582 119.300 0.385 0.000 2.456 191 C HA 0.798 5.217 4.460 -0.068 0.000 0.325 191 C C 0.133 175.328 174.990 0.342 0.000 1.217 191 C CA -0.765 58.533 59.018 0.467 0.000 1.687 191 C CB 1.207 29.347 27.740 0.666 0.000 2.270 191 C HN 0.826 nan 8.230 nan 0.000 0.499 192 S N 2.250 118.112 115.700 0.270 0.000 2.422 192 S HA 0.310 4.739 4.470 -0.068 0.000 0.283 192 S C 0.238 174.990 174.600 0.252 0.000 1.163 192 S CA -0.300 58.037 58.200 0.228 0.000 1.054 192 S CB -0.481 62.838 63.200 0.198 0.000 0.967 192 S HN 0.916 nan 8.310 nan 0.000 0.499 193 C N 4.972 124.429 119.300 0.262 0.000 2.648 193 C HA 0.301 4.720 4.460 -0.068 0.000 0.419 193 C C 0.487 175.570 174.990 0.156 0.000 1.352 193 C CA -0.810 58.362 59.018 0.257 0.000 1.816 193 C CB -1.094 26.842 27.740 0.327 0.000 2.598 193 C HN 0.578 nan 8.230 nan 0.000 0.598 194 V N 4.114 124.115 119.914 0.145 0.000 2.448 194 V HA 0.388 4.467 4.120 -0.068 0.000 0.295 194 V C 0.276 176.354 176.094 -0.027 0.000 1.025 194 V CA -0.234 62.026 62.300 -0.066 0.000 0.859 194 V CB 1.747 33.500 31.823 -0.117 0.000 0.988 194 V HN 0.927 nan 8.190 nan 0.000 0.431 195 S N 4.065 119.659 115.700 -0.177 0.000 2.548 195 S HA 0.198 4.628 4.470 -0.068 0.000 0.277 195 S C 1.281 175.811 174.600 -0.116 0.000 1.315 195 S CA -0.359 57.783 58.200 -0.096 0.000 1.050 195 S CB 0.736 63.869 63.200 -0.112 0.000 0.918 195 S HN 0.763 nan 8.310 nan 0.000 0.497 196 R N 2.965 123.462 120.500 -0.005 0.000 2.081 196 R HA -0.061 4.239 4.340 -0.068 0.000 0.235 196 R C 2.114 178.376 176.300 -0.062 0.000 1.131 196 R CA 2.087 58.188 56.100 0.003 0.000 0.960 196 R CB -1.097 29.246 30.300 0.071 0.000 0.856 196 R HN 0.749 nan 8.270 nan 0.000 0.436 197 S N 0.471 116.139 115.700 -0.054 0.000 2.365 197 S HA -0.261 4.169 4.470 -0.068 0.000 0.225 197 S C 2.535 177.105 174.600 -0.051 0.000 1.039 197 S CA 2.337 60.507 58.200 -0.049 0.000 1.033 197 S CB -0.558 62.620 63.200 -0.036 0.000 0.887 197 S HN 0.557 nan 8.310 nan 0.000 0.447 198 M N 0.927 120.480 119.600 -0.078 0.000 2.144 198 M HA 0.030 4.469 4.480 -0.068 0.000 0.260 198 M C 2.296 178.607 176.300 0.018 0.000 1.067 198 M CA 1.714 56.980 55.300 -0.057 0.000 1.095 198 M CB -1.807 30.605 32.600 -0.313 0.000 1.365 198 M HN 0.389 nan 8.290 nan 0.000 0.406 199 L N -0.337 120.830 121.223 -0.094 0.000 2.072 199 L HA -0.204 4.096 4.340 -0.068 0.000 0.205 199 L C 3.166 180.001 176.870 -0.057 0.000 1.079 199 L CA 0.970 55.792 54.840 -0.030 0.000 0.752 199 L CB -0.626 41.318 42.059 -0.191 0.000 0.906 199 L HN 0.543 nan 8.230 nan 0.000 0.436 200 Q N 0.416 120.156 119.800 -0.101 0.000 2.030 200 Q HA -0.254 4.045 4.340 -0.068 0.000 0.204 200 Q C 2.513 178.440 176.000 -0.121 0.000 0.986 200 Q CA 2.368 58.087 55.803 -0.141 0.000 0.843 200 Q CB -0.662 28.017 28.738 -0.098 0.000 0.904 200 Q HN 0.547 nan 8.270 nan 0.000 0.420 201 K N 0.868 121.237 120.400 -0.053 0.000 2.057 201 K HA -0.084 4.195 4.320 -0.068 0.000 0.207 201 K C 1.884 178.476 176.600 -0.013 0.000 1.049 201 K CA 1.722 57.998 56.287 -0.018 0.000 0.931 201 K CB -0.718 31.791 32.500 0.015 0.000 0.714 201 K HN 0.134 nan 8.250 nan 0.000 0.440 202 M N 0.819 120.404 119.600 -0.023 0.000 2.213 202 M HA -0.005 4.434 4.480 -0.068 0.000 0.263 202 M C 2.146 178.408 176.300 -0.062 0.000 1.062 202 M CA 1.843 57.094 55.300 -0.083 0.000 1.105 202 M CB -0.090 32.516 32.600 0.010 0.000 1.385 202 M HN 0.455 nan 8.290 nan 0.000 0.417 203 K N -0.939 119.332 120.400 -0.216 0.000 2.116 203 K HA 0.021 4.301 4.320 -0.068 0.000 0.203 203 K C 1.781 178.230 176.600 -0.251 0.000 1.052 203 K CA 1.134 57.090 56.287 -0.551 0.000 0.952 203 K CB -0.126 31.670 32.500 -1.174 0.000 0.729 203 K HN 0.332 nan 8.250 nan 0.000 0.446 204 A N 0.694 123.421 122.820 -0.155 0.000 1.969 204 A HA -0.181 4.098 4.320 -0.068 0.000 0.218 204 A C 2.018 179.590 177.584 -0.019 0.000 1.169 204 A CA 1.287 53.275 52.037 -0.082 0.000 0.635 204 A CB -0.815 18.150 19.000 -0.059 0.000 0.810 204 A HN 0.485 nan 8.150 nan 0.000 0.445 205 H N -0.425 118.588 119.070 -0.095 0.000 2.457 205 H HA 0.057 4.572 4.556 -0.068 0.000 0.294 205 H C 0.118 175.419 175.328 -0.045 0.000 1.064 205 H CA 1.715 57.722 56.048 -0.067 0.000 1.330 205 H CB 0.103 29.801 29.762 -0.106 0.000 1.395 205 H HN 0.244 nan 8.280 nan 0.000 0.541 206 V N 0.000 119.960 119.914 0.077 0.000 2.409 206 V HA 0.000 4.079 4.120 -0.068 0.000 0.244 206 V CA 0.000 62.362 62.300 0.103 0.000 1.235 206 V CB 0.000 31.919 31.823 0.160 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556