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 1vkk_1_A DATA FIRST_RESID 6 DATA SEQUENCE VVCEVDPELK ETLRKFRFRK ETNNAAIIMK VDKDRQMVVL EDELQNISPE DATA SEQUENCE ELKLELPERQ PRFVVYSYKY VHDDGRVSYP LCFIFSSPVG CKPEQQMMYA DATA SEQUENCE GSKNRLVQTA ELTKVFEIRT TDDLTETWLK EKLAFFR 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.091 176.094 -0.005 0.000 1.182 6 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 6 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 7 V N 3.619 123.526 119.914 -0.012 0.000 2.427 7 V HA 0.515 4.510 4.120 -0.207 0.000 0.286 7 V C 0.507 176.584 176.094 -0.029 0.000 1.034 7 V CA -0.896 61.391 62.300 -0.021 0.000 0.893 7 V CB 1.295 33.103 31.823 -0.026 0.000 0.982 7 V HN 1.037 nan 8.190 nan 0.000 0.452 8 C N 4.248 123.525 119.300 -0.037 0.000 2.536 8 C HA 0.292 4.628 4.460 -0.207 0.000 0.396 8 C C 0.871 175.835 174.990 -0.044 0.000 1.279 8 C CA -0.718 58.276 59.018 -0.041 0.000 2.148 8 C CB -0.364 27.344 27.740 -0.053 0.000 2.584 8 C HN 0.809 nan 8.230 nan 0.000 0.579 9 E N 0.873 121.052 120.200 -0.036 0.000 2.392 9 E HA 0.201 4.427 4.350 -0.207 0.000 0.259 9 E C -0.610 175.968 176.600 -0.036 0.000 1.108 9 E CA -0.121 56.258 56.400 -0.036 0.000 0.916 9 E CB 0.897 30.581 29.700 -0.026 0.000 0.989 9 E HN 0.442 nan 8.360 nan 0.000 0.432 10 V N 2.710 122.600 119.914 -0.040 0.000 2.432 10 V HA -0.039 3.957 4.120 -0.207 0.000 0.271 10 V C 0.302 176.386 176.094 -0.016 0.000 1.046 10 V CA -0.534 61.747 62.300 -0.032 0.000 0.945 10 V CB 1.020 32.817 31.823 -0.043 0.000 0.992 10 V HN 0.601 nan 8.190 nan 0.000 0.471 11 D N 7.407 127.802 120.400 -0.007 0.000 2.533 11 D HA 0.017 4.532 4.640 -0.207 0.000 0.236 11 D C -1.434 174.866 176.300 0.001 0.000 1.137 11 D CA -1.296 52.704 54.000 -0.001 0.000 0.867 11 D CB 1.511 42.314 40.800 0.005 0.000 1.170 11 D HN 0.221 nan 8.370 nan 0.000 0.474 12 P HA -0.171 nan 4.420 nan 0.000 0.217 12 P C 0.839 178.146 177.300 0.012 0.000 1.151 12 P CA 1.427 64.530 63.100 0.006 0.000 0.849 12 P CB 0.151 31.855 31.700 0.006 0.000 0.787 13 E N -1.042 119.165 120.200 0.013 0.000 2.110 13 E HA -0.171 4.055 4.350 -0.207 0.000 0.193 13 E C 1.888 178.499 176.600 0.020 0.000 0.988 13 E CA 0.706 57.116 56.400 0.017 0.000 0.804 13 E CB -0.690 29.020 29.700 0.016 0.000 0.745 13 E HN 0.129 nan 8.360 nan 0.000 0.458 14 L N 1.796 123.028 121.223 0.015 0.000 2.046 14 L HA -0.166 4.050 4.340 -0.207 0.000 0.208 14 L C 1.835 178.715 176.870 0.016 0.000 1.077 14 L CA 1.808 56.657 54.840 0.014 0.000 0.747 14 L CB -0.178 41.888 42.059 0.013 0.000 0.896 14 L HN -0.097 nan 8.230 nan 0.000 0.432 15 K N -0.756 119.653 120.400 0.015 0.000 2.103 15 K HA -0.181 4.015 4.320 -0.207 0.000 0.207 15 K C 2.042 178.665 176.600 0.039 0.000 1.048 15 K CA 1.336 57.634 56.287 0.019 0.000 0.930 15 K CB -0.146 32.362 32.500 0.013 0.000 0.716 15 K HN 0.284 nan 8.250 nan 0.000 0.444 16 E N 0.370 120.595 120.200 0.040 0.000 2.072 16 E HA -0.103 4.123 4.350 -0.207 0.000 0.191 16 E C 2.081 178.724 176.600 0.072 0.000 0.985 16 E CA 1.234 57.667 56.400 0.056 0.000 0.801 16 E CB -0.283 29.444 29.700 0.046 0.000 0.750 16 E HN 0.222 nan 8.360 nan 0.000 0.452 17 T N 1.763 116.352 114.554 0.057 0.000 2.684 17 T HA -0.131 4.095 4.350 -0.207 0.000 0.267 17 T C 2.100 176.856 174.700 0.093 0.000 1.036 17 T CA 1.033 63.172 62.100 0.065 0.000 1.148 17 T CB -0.236 68.647 68.868 0.025 0.000 0.863 17 T HN 0.101 nan 8.240 nan 0.000 0.436 18 L N 0.249 121.510 121.223 0.064 0.000 2.056 18 L HA -0.028 4.187 4.340 -0.207 0.000 0.207 18 L C 2.882 179.824 176.870 0.120 0.000 1.078 18 L CA 1.198 56.086 54.840 0.079 0.000 0.749 18 L CB -0.443 41.638 42.059 0.037 0.000 0.901 18 L HN 0.152 nan 8.230 nan 0.000 0.433 19 R N 0.728 121.294 120.500 0.110 0.000 2.073 19 R HA -0.190 4.025 4.340 -0.207 0.000 0.234 19 R C 2.298 178.725 176.300 0.211 0.000 1.134 19 R CA 1.616 57.807 56.100 0.152 0.000 0.952 19 R CB -0.029 30.374 30.300 0.171 0.000 0.850 19 R HN 0.272 nan 8.270 nan 0.000 0.433 20 K N -0.477 120.040 120.400 0.195 0.000 2.057 20 K HA -0.179 4.016 4.320 -0.207 0.000 0.207 20 K C 1.959 178.669 176.600 0.183 0.000 1.049 20 K CA 1.621 58.027 56.287 0.198 0.000 0.931 20 K CB -0.320 32.272 32.500 0.152 0.000 0.714 20 K HN 0.133 nan 8.250 nan 0.000 0.440 21 F N 2.235 122.196 119.950 0.018 0.000 2.134 21 F HA -0.183 4.241 4.527 -0.172 0.000 0.299 21 F C 2.546 178.292 175.800 -0.090 0.000 1.097 21 F CA 1.446 59.438 58.000 -0.013 0.000 1.264 21 F CB -0.113 38.887 39.000 -0.001 0.000 1.001 21 F HN -0.113 nan 8.300 nan 0.000 0.479 22 R N -0.551 119.908 120.500 -0.067 0.000 2.117 22 R HA -0.218 3.998 4.340 -0.207 0.000 0.243 22 R C 1.339 177.273 176.300 -0.610 0.000 1.143 22 R CA 2.094 57.942 56.100 -0.419 0.000 0.968 22 R CB -0.635 29.267 30.300 -0.663 0.000 0.863 22 R HN 0.321 nan 8.270 nan 0.000 0.444 23 F N 1.975 121.895 119.950 -0.050 0.000 2.660 23 F HA 0.219 4.629 4.527 -0.196 0.000 0.302 23 F C 0.324 176.061 175.800 -0.106 0.000 1.103 23 F CA -0.521 57.438 58.000 -0.069 0.000 1.340 23 F CB -0.130 38.850 39.000 -0.033 0.000 1.048 23 F HN -0.015 nan 8.300 nan 0.000 0.551 24 R N 0.872 121.324 120.500 -0.080 0.000 2.697 24 R HA 0.009 4.225 4.340 -0.207 0.000 0.265 24 R C 0.224 176.443 176.300 -0.134 0.000 1.009 24 R CA 0.277 56.302 56.100 -0.126 0.000 1.099 24 R CB 0.286 30.413 30.300 -0.288 0.000 0.965 24 R HN 0.273 nan 8.270 nan 0.000 0.428 25 K N 1.116 121.452 120.400 -0.108 0.000 2.358 25 K HA 0.053 4.249 4.320 -0.207 0.000 0.197 25 K C -0.417 176.079 176.600 -0.174 0.000 1.025 25 K CA 0.037 56.245 56.287 -0.130 0.000 1.104 25 K CB 0.454 32.908 32.500 -0.078 0.000 0.855 25 K HN 0.572 nan 8.250 nan 0.000 0.531 26 E N 1.064 121.167 120.200 -0.161 0.000 2.415 26 E HA -0.034 4.191 4.350 -0.207 0.000 0.262 26 E C 0.661 177.120 176.600 -0.235 0.000 1.038 26 E CA 0.508 56.817 56.400 -0.151 0.000 0.921 26 E CB 0.716 30.356 29.700 -0.099 0.000 0.950 26 E HN 0.158 nan 8.360 nan 0.000 0.438 27 T N -1.423 113.020 114.554 -0.185 0.000 3.182 27 T HA 0.144 4.369 4.350 -0.207 0.000 0.277 27 T C 0.129 174.848 174.700 0.032 0.000 1.013 27 T CA -0.784 61.195 62.100 -0.202 0.000 0.900 27 T CB -0.444 68.332 68.868 -0.154 0.000 1.098 27 T HN 0.380 nan 8.240 nan 0.000 0.543 28 N N 1.380 120.079 118.700 -0.002 0.000 2.447 28 N HA 0.287 4.903 4.740 -0.207 0.000 0.271 28 N C -0.805 174.727 175.510 0.038 0.000 1.226 28 N CA -0.804 52.268 53.050 0.036 0.000 0.980 28 N CB 0.181 38.692 38.487 0.039 0.000 1.206 28 N HN -0.068 nan 8.380 nan 0.000 0.558 29 N N -0.992 117.747 118.700 0.065 0.000 2.514 29 N HA 0.564 5.180 4.740 -0.207 0.000 0.277 29 N C -0.822 174.804 175.510 0.195 0.000 1.126 29 N CA -0.246 52.855 53.050 0.084 0.000 0.978 29 N CB 1.133 39.733 38.487 0.189 0.000 1.106 29 N HN 0.797 nan 8.380 nan 0.000 0.461 30 A N 0.251 123.226 122.820 0.259 0.000 2.606 30 A HA 0.881 5.077 4.320 -0.207 0.000 0.293 30 A C -1.475 176.499 177.584 0.651 0.000 1.082 30 A CA -0.648 51.645 52.037 0.426 0.000 0.685 30 A CB 1.434 20.671 19.000 0.394 0.000 1.284 30 A HN 0.681 nan 8.150 nan 0.000 0.408 31 A N 0.535 123.628 122.820 0.454 0.000 2.515 31 A HA 0.802 4.998 4.320 -0.207 0.000 0.298 31 A C -1.233 176.295 177.584 -0.093 0.000 1.059 31 A CA -0.358 51.834 52.037 0.259 0.000 0.698 31 A CB 0.973 20.102 19.000 0.214 0.000 1.289 31 A HN 0.821 nan 8.150 nan 0.000 0.404 32 I N 2.240 122.633 120.570 -0.296 0.000 2.389 32 I HA 0.386 4.431 4.170 -0.207 0.000 0.288 32 I C -0.822 175.221 176.117 -0.122 0.000 0.999 32 I CA -0.281 60.843 61.300 -0.293 0.000 1.129 32 I CB 1.504 39.205 38.000 -0.499 0.000 1.288 32 I HN 0.492 nan 8.210 nan 0.000 0.444 33 I N 6.900 127.434 120.570 -0.060 0.000 2.412 33 I HA 0.485 4.531 4.170 -0.207 0.000 0.296 33 I C -0.393 175.741 176.117 0.027 0.000 0.987 33 I CA -0.445 60.847 61.300 -0.013 0.000 1.180 33 I CB 1.652 39.642 38.000 -0.017 0.000 1.340 33 I HN 0.447 nan 8.210 nan 0.000 0.455 34 M N 6.444 126.101 119.600 0.095 0.000 2.518 34 M HA 0.503 4.859 4.480 -0.207 0.000 0.300 34 M C -0.918 175.509 176.300 0.212 0.000 1.175 34 M CA -0.631 54.765 55.300 0.160 0.000 0.890 34 M CB 2.709 35.451 32.600 0.238 0.000 1.710 34 M HN 0.478 nan 8.290 nan 0.000 0.453 35 K N 0.284 120.789 120.400 0.174 0.000 2.480 35 K HA 0.797 4.992 4.320 -0.207 0.000 0.258 35 K C -1.478 175.145 176.600 0.039 0.000 0.990 35 K CA -1.028 55.371 56.287 0.187 0.000 0.857 35 K CB 1.783 34.374 32.500 0.152 0.000 1.384 35 K HN 0.413 nan 8.250 nan 0.000 0.446 36 V N 1.749 121.570 119.914 -0.156 0.000 2.530 36 V HA 0.053 4.049 4.120 -0.207 0.000 0.282 36 V C -0.301 175.753 176.094 -0.066 0.000 1.048 36 V CA -0.250 61.912 62.300 -0.229 0.000 0.997 36 V CB 1.074 32.579 31.823 -0.530 0.000 0.987 36 V HN 0.796 nan 8.190 nan 0.000 0.477 37 D N 4.419 124.793 120.400 -0.043 0.000 2.411 37 D HA 0.183 4.699 4.640 -0.207 0.000 0.225 37 D C 0.968 177.253 176.300 -0.026 0.000 1.156 37 D CA -0.213 53.776 54.000 -0.017 0.000 0.874 37 D CB 1.040 41.835 40.800 -0.008 0.000 1.034 37 D HN 0.468 nan 8.370 nan 0.000 0.502 38 K N 2.213 122.603 120.400 -0.017 0.000 2.057 38 K HA -0.140 4.056 4.320 -0.207 0.000 0.207 38 K C 0.882 177.476 176.600 -0.010 0.000 1.049 38 K CA 1.107 57.385 56.287 -0.015 0.000 0.931 38 K CB 0.305 32.806 32.500 0.001 0.000 0.714 38 K HN 0.383 nan 8.250 nan 0.000 0.440 39 D N 0.180 120.577 120.400 -0.005 0.000 2.117 39 D HA -0.104 4.411 4.640 -0.207 0.000 0.198 39 D C 1.758 178.055 176.300 -0.005 0.000 0.982 39 D CA 1.149 55.147 54.000 -0.003 0.000 0.828 39 D CB 0.003 40.803 40.800 0.000 0.000 0.967 39 D HN 0.090 nan 8.370 nan 0.000 0.464 40 R N -0.003 120.493 120.500 -0.007 0.000 2.275 40 R HA 0.106 4.322 4.340 -0.207 0.000 0.199 40 R C 0.105 176.397 176.300 -0.013 0.000 0.989 40 R CA 0.078 56.173 56.100 -0.008 0.000 1.016 40 R CB 0.135 30.431 30.300 -0.007 0.000 0.918 40 R HN 0.186 nan 8.270 nan 0.000 0.473 41 Q N 0.269 120.057 119.800 -0.019 0.000 2.452 41 Q HA -0.182 4.034 4.340 -0.207 0.000 0.318 41 Q C -1.001 174.982 176.000 -0.029 0.000 1.386 41 Q CA 0.633 56.420 55.803 -0.026 0.000 0.872 41 Q CB -0.585 28.142 28.738 -0.019 0.000 1.151 41 Q HN 0.207 nan 8.270 nan 0.000 0.417 42 M N 0.287 119.868 119.600 -0.032 0.000 2.433 42 M HA 0.385 4.741 4.480 -0.207 0.000 0.290 42 M C -0.399 175.884 176.300 -0.028 0.000 1.173 42 M CA -0.798 54.487 55.300 -0.026 0.000 0.905 42 M CB 2.224 34.815 32.600 -0.014 0.000 1.692 42 M HN -0.058 nan 8.290 nan 0.000 0.462 43 V N 3.848 123.754 119.914 -0.014 0.000 2.488 43 V HA 0.488 4.483 4.120 -0.207 0.000 0.277 43 V C 0.063 176.174 176.094 0.029 0.000 1.046 43 V CA -0.537 61.776 62.300 0.022 0.000 0.986 43 V CB 1.019 32.879 31.823 0.061 0.000 0.989 43 V HN 0.691 nan 8.190 nan 0.000 0.475 44 V N 3.509 123.448 119.914 0.042 0.000 3.001 44 V HA 0.699 4.695 4.120 -0.207 0.000 0.314 44 V C -0.540 175.583 176.094 0.048 0.000 1.099 44 V CA -1.339 60.981 62.300 0.034 0.000 0.989 44 V CB 1.911 33.747 31.823 0.022 0.000 1.040 44 V HN 0.624 nan 8.190 nan 0.000 0.434 45 L N 1.800 123.042 121.223 0.031 0.000 2.455 45 L HA 0.362 4.578 4.340 -0.207 0.000 0.272 45 L C 1.101 177.986 176.870 0.025 0.000 1.174 45 L CA 1.053 55.907 54.840 0.023 0.000 0.869 45 L CB 0.494 42.559 42.059 0.009 0.000 1.130 45 L HN 1.057 nan 8.230 nan 0.000 0.474 46 E N 2.016 122.231 120.200 0.026 0.000 2.175 46 E HA 0.115 4.340 4.350 -0.207 0.000 0.195 46 E C -0.514 176.092 176.600 0.011 0.000 0.934 46 E CA 0.157 56.570 56.400 0.022 0.000 0.870 46 E CB 0.540 30.257 29.700 0.028 0.000 0.838 46 E HN 0.751 nan 8.360 nan 0.000 0.474 47 D N -0.010 120.391 120.400 0.001 0.000 2.736 47 D HA 0.157 4.672 4.640 -0.207 0.000 0.223 47 D C -1.546 174.745 176.300 -0.016 0.000 1.231 47 D CA -0.351 53.648 54.000 -0.001 0.000 0.818 47 D CB 2.106 42.907 40.800 0.001 0.000 1.587 47 D HN 0.030 nan 8.370 nan 0.000 0.463 48 E N 2.164 122.363 120.200 -0.002 0.000 2.185 48 E HA 0.516 4.742 4.350 -0.207 0.000 0.261 48 E C -1.266 175.363 176.600 0.049 0.000 0.879 48 E CA -0.504 55.895 56.400 -0.001 0.000 0.756 48 E CB 1.049 30.756 29.700 0.013 0.000 1.152 48 E HN 0.294 nan 8.360 nan 0.000 0.416 49 L N 3.565 124.834 121.223 0.077 0.000 2.365 49 L HA 0.487 4.702 4.340 -0.207 0.000 0.273 49 L C -0.274 176.695 176.870 0.165 0.000 1.000 49 L CA -1.036 53.867 54.840 0.104 0.000 0.819 49 L CB 1.907 44.017 42.059 0.085 0.000 1.284 49 L HN 0.469 nan 8.230 nan 0.000 0.418 50 Q N 2.018 121.903 119.800 0.141 0.000 2.351 50 Q HA 0.357 4.573 4.340 -0.207 0.000 0.273 50 Q C -0.515 175.564 176.000 0.132 0.000 1.077 50 Q CA -0.806 55.086 55.803 0.149 0.000 0.843 50 Q CB 1.915 30.720 28.738 0.112 0.000 1.367 50 Q HN 0.541 nan 8.270 nan 0.000 0.449 51 N N 0.798 119.577 118.700 0.132 0.000 2.705 51 N HA -0.228 4.388 4.740 -0.207 0.000 0.255 51 N C -0.823 174.772 175.510 0.140 0.000 1.008 51 N CA 0.693 53.814 53.050 0.119 0.000 0.742 51 N CB -1.059 37.478 38.487 0.084 0.000 0.906 51 N HN 0.586 nan 8.380 nan 0.000 0.541 52 I N 0.499 121.191 120.570 0.204 0.000 2.389 52 I HA 0.214 4.260 4.170 -0.207 0.000 0.288 52 I C 0.672 176.965 176.117 0.293 0.000 0.999 52 I CA -0.490 60.935 61.300 0.207 0.000 1.129 52 I CB 1.091 39.204 38.000 0.189 0.000 1.288 52 I HN 0.246 nan 8.210 nan 0.000 0.444 53 S N 6.577 122.403 115.700 0.209 0.000 2.645 53 S HA 0.475 4.821 4.470 -0.207 0.000 0.266 53 S C -1.978 172.736 174.600 0.190 0.000 1.258 53 S CA -0.975 57.376 58.200 0.252 0.000 0.990 53 S CB 1.001 64.297 63.200 0.161 0.000 0.967 53 S HN 0.481 nan 8.310 nan 0.000 0.556 54 P HA -0.116 nan 4.420 nan 0.000 0.216 54 P C 1.386 178.677 177.300 -0.014 0.000 1.150 54 P CA 1.302 64.427 63.100 0.041 0.000 0.837 54 P CB 0.044 31.800 31.700 0.094 0.000 0.786 55 E N 0.029 120.242 120.200 0.023 0.000 2.072 55 E HA -0.198 4.028 4.350 -0.207 0.000 0.191 55 E C 1.777 178.368 176.600 -0.016 0.000 0.985 55 E CA 0.973 57.370 56.400 -0.003 0.000 0.801 55 E CB -0.179 29.527 29.700 0.012 0.000 0.750 55 E HN 0.269 nan 8.360 nan 0.000 0.452 56 E N 0.365 120.569 120.200 0.006 0.000 2.110 56 E HA -0.197 4.028 4.350 -0.207 0.000 0.193 56 E C 2.156 178.737 176.600 -0.032 0.000 0.988 56 E CA 0.858 57.258 56.400 0.001 0.000 0.804 56 E CB -0.088 29.632 29.700 0.033 0.000 0.745 56 E HN 0.200 nan 8.360 nan 0.000 0.458 57 L N 1.946 123.128 121.223 -0.069 0.000 2.017 57 L HA -0.213 4.003 4.340 -0.207 0.000 0.208 57 L C 2.250 179.045 176.870 -0.126 0.000 1.073 57 L CA 1.933 56.691 54.840 -0.137 0.000 0.745 57 L CB -0.393 41.473 42.059 -0.323 0.000 0.894 57 L HN -0.076 nan 8.230 nan 0.000 0.432 58 K N -0.476 119.852 120.400 -0.120 0.000 2.044 58 K HA -0.220 3.976 4.320 -0.207 0.000 0.210 58 K C 2.044 178.588 176.600 -0.094 0.000 1.049 58 K CA 2.213 58.431 56.287 -0.116 0.000 0.927 58 K CB -0.374 32.062 32.500 -0.106 0.000 0.713 58 K HN 0.470 nan 8.250 nan 0.000 0.443 59 L N 0.825 122.007 121.223 -0.069 0.000 2.362 59 L HA -0.086 4.130 4.340 -0.207 0.000 0.219 59 L C 2.112 178.951 176.870 -0.052 0.000 1.134 59 L CA 0.575 55.382 54.840 -0.055 0.000 0.807 59 L CB -0.199 41.838 42.059 -0.037 0.000 0.927 59 L HN 0.209 nan 8.230 nan 0.000 0.447 60 E N 0.165 120.332 120.200 -0.055 0.000 2.285 60 E HA 0.068 4.294 4.350 -0.207 0.000 0.194 60 E C 0.761 177.324 176.600 -0.061 0.000 0.997 60 E CA 0.308 56.679 56.400 -0.049 0.000 0.845 60 E CB 0.149 29.824 29.700 -0.042 0.000 0.782 60 E HN 0.420 nan 8.360 nan 0.000 0.491 61 L N 3.395 124.569 121.223 -0.081 0.000 2.371 61 L HA 0.182 4.398 4.340 -0.207 0.000 0.272 61 L C -1.932 174.881 176.870 -0.095 0.000 1.124 61 L CA -1.834 52.949 54.840 -0.095 0.000 0.816 61 L CB 0.343 42.330 42.059 -0.121 0.000 1.129 61 L HN -0.136 nan 8.230 nan 0.000 0.448 62 P HA 0.049 nan 4.420 nan 0.000 0.271 62 P C -0.254 176.976 177.300 -0.116 0.000 1.216 62 P CA -0.142 62.900 63.100 -0.097 0.000 0.776 62 P CB 0.884 32.523 31.700 -0.101 0.000 0.881 63 E N 1.714 121.853 120.200 -0.101 0.000 2.285 63 E HA -0.076 4.150 4.350 -0.207 0.000 0.194 63 E C 0.993 177.522 176.600 -0.117 0.000 0.997 63 E CA 0.823 57.158 56.400 -0.109 0.000 0.845 63 E CB 0.118 29.765 29.700 -0.089 0.000 0.782 63 E HN 0.471 nan 8.360 nan 0.000 0.491 64 R N -0.096 120.337 120.500 -0.111 0.000 2.572 64 R HA 0.183 4.399 4.340 -0.207 0.000 0.370 64 R C -0.334 175.893 176.300 -0.123 0.000 1.005 64 R CA -0.043 55.992 56.100 -0.108 0.000 1.146 64 R CB 0.792 31.044 30.300 -0.079 0.000 1.390 64 R HN -0.058 nan 8.270 nan 0.000 0.553 65 Q N 0.053 119.761 119.800 -0.154 0.000 2.423 65 Q HA 0.411 4.627 4.340 -0.207 0.000 0.278 65 Q C -2.769 173.040 176.000 -0.318 0.000 1.097 65 Q CA -2.252 53.432 55.803 -0.199 0.000 0.809 65 Q CB 2.274 30.923 28.738 -0.147 0.000 1.391 65 Q HN -0.143 nan 8.270 nan 0.000 0.428 66 P HA 0.415 nan 4.420 nan 0.000 0.276 66 P C -0.987 175.831 177.300 -0.805 0.000 1.244 66 P CA -0.608 62.050 63.100 -0.736 0.000 0.801 66 P CB 0.868 31.921 31.700 -1.078 0.000 1.006 67 R N 0.680 120.883 120.500 -0.496 0.000 2.739 67 R HA 0.527 4.742 4.340 -0.207 0.000 0.271 67 R C -1.048 175.197 176.300 -0.092 0.000 1.010 67 R CA -0.664 55.288 56.100 -0.248 0.000 0.897 67 R CB 0.892 31.123 30.300 -0.114 0.000 1.236 67 R HN 0.355 nan 8.270 nan 0.000 0.466 68 F N 0.213 120.271 119.950 0.181 0.000 2.422 68 F HA 0.594 4.892 4.527 -0.382 0.000 0.333 68 F C 0.377 176.072 175.800 -0.175 0.000 1.095 68 F CA -0.859 57.128 58.000 -0.021 0.000 1.038 68 F CB 1.460 40.513 39.000 0.088 0.000 1.156 68 F HN -0.059 nan 8.300 nan 0.000 0.483 69 V N 3.050 122.837 119.914 -0.212 0.000 2.709 69 V HA 0.530 4.526 4.120 -0.207 0.000 0.308 69 V C -0.872 175.087 176.094 -0.225 0.000 1.062 69 V CA -0.892 61.313 62.300 -0.159 0.000 0.901 69 V CB 2.202 33.967 31.823 -0.097 0.000 1.003 69 V HN 0.481 nan 8.190 nan 0.000 0.425 70 V N 4.576 124.453 119.914 -0.063 0.000 2.384 70 V HA 0.443 4.439 4.120 -0.207 0.000 0.287 70 V C -1.204 175.019 176.094 0.215 0.000 1.020 70 V CA -0.633 61.708 62.300 0.069 0.000 0.850 70 V CB 1.475 33.334 31.823 0.059 0.000 0.987 70 V HN 0.755 nan 8.190 nan 0.000 0.436 71 Y N 3.719 124.120 120.300 0.169 0.000 2.331 71 Y HA 0.555 4.977 4.550 -0.215 0.000 0.334 71 Y C 0.227 176.327 175.900 0.333 0.000 0.960 71 Y CA -0.983 57.268 58.100 0.253 0.000 1.130 71 Y CB 2.052 40.636 38.460 0.206 0.000 1.164 71 Y HN 0.553 nan 8.280 nan 0.000 0.458 72 S N 7.199 123.024 115.700 0.207 0.000 2.410 72 S HA 0.356 4.702 4.470 -0.207 0.000 0.304 72 S C -1.500 172.954 174.600 -0.243 0.000 1.095 72 S CA -0.258 57.942 58.200 -0.000 0.000 1.089 72 S CB -0.336 62.805 63.200 -0.097 0.000 0.968 72 S HN 0.559 nan 8.310 nan 0.000 0.480 73 Y N 4.464 124.556 120.300 -0.346 0.000 2.364 73 Y HA 0.456 4.882 4.550 -0.206 0.000 0.340 73 Y C -0.231 175.617 175.900 -0.087 0.000 0.975 73 Y CA -1.065 56.814 58.100 -0.368 0.000 1.089 73 Y CB 1.109 39.369 38.460 -0.334 0.000 1.192 73 Y HN 0.599 nan 8.280 nan 0.000 0.454 74 K N 6.503 126.495 120.400 -0.679 0.000 2.292 74 K HA 0.114 4.310 4.320 -0.207 0.000 0.290 74 K C -1.797 174.223 176.600 -0.967 0.000 1.083 74 K CA -0.320 55.587 56.287 -0.635 0.000 0.918 74 K CB 0.101 32.402 32.500 -0.330 0.000 1.089 74 K HN 0.752 nan 8.250 nan 0.000 0.473 75 Y N 4.716 124.577 120.300 -0.731 0.000 2.404 75 Y HA 0.242 4.665 4.550 -0.212 0.000 0.344 75 Y C -0.963 174.708 175.900 -0.381 0.000 0.970 75 Y CA -0.660 57.167 58.100 -0.455 0.000 1.180 75 Y CB 0.876 39.212 38.460 -0.207 0.000 1.138 75 Y HN 0.219 nan 8.280 nan 0.000 0.510 76 V N 7.142 126.814 119.914 -0.404 0.000 2.364 76 V HA 0.178 4.174 4.120 -0.207 0.000 0.272 76 V C 0.299 176.262 176.094 -0.218 0.000 1.036 76 V CA -0.734 61.445 62.300 -0.203 0.000 0.880 76 V CB 0.060 31.782 31.823 -0.168 0.000 0.991 76 V HN 0.761 nan 8.190 nan 0.000 0.460 77 H N 2.959 122.045 119.070 0.027 0.000 2.757 77 H HA 0.080 4.512 4.556 -0.206 0.000 0.370 77 H C 0.486 175.817 175.328 0.006 0.000 1.172 77 H CA -0.219 55.885 56.048 0.093 0.000 1.426 77 H CB 1.196 31.040 29.762 0.137 0.000 1.438 77 H HN 0.619 nan 8.280 nan 0.000 0.612 78 D N 0.607 121.084 120.400 0.128 0.000 2.182 78 D HA -0.156 4.360 4.640 -0.207 0.000 0.201 78 D C 1.421 177.754 176.300 0.056 0.000 0.986 78 D CA 1.340 55.374 54.000 0.056 0.000 0.847 78 D CB -0.231 40.600 40.800 0.050 0.000 0.942 78 D HN 0.649 nan 8.370 nan 0.000 0.467 79 D N -1.054 119.394 120.400 0.079 0.000 2.349 79 D HA 0.070 4.586 4.640 -0.207 0.000 0.224 79 D C 1.527 177.851 176.300 0.040 0.000 1.029 79 D CA 0.916 54.944 54.000 0.047 0.000 0.879 79 D CB 0.017 40.838 40.800 0.033 0.000 0.906 79 D HN 0.247 nan 8.370 nan 0.000 0.528 80 G N 0.211 109.047 108.800 0.060 0.000 2.195 80 G HA2 -0.290 3.546 3.960 -0.207 0.000 0.224 80 G HA3 -0.290 3.546 3.960 -0.207 0.000 0.224 80 G C 0.351 175.280 174.900 0.049 0.000 0.990 80 G CA -0.141 44.984 45.100 0.042 0.000 0.639 80 G HN 0.445 nan 8.290 nan 0.000 0.514 81 R N -0.219 120.313 120.500 0.054 0.000 2.734 81 R HA 0.453 4.669 4.340 -0.207 0.000 0.266 81 R C -0.033 176.367 176.300 0.167 0.000 1.044 81 R CA 0.419 56.532 56.100 0.022 0.000 1.128 81 R CB 0.874 31.073 30.300 -0.168 0.000 1.010 81 R HN 0.135 nan 8.270 nan 0.000 0.461 82 V N 1.582 121.549 119.914 0.088 0.000 2.656 82 V HA 0.356 4.352 4.120 -0.207 0.000 0.307 82 V C -0.355 175.693 176.094 -0.078 0.000 1.051 82 V CA -0.685 61.611 62.300 -0.007 0.000 0.893 82 V CB 1.989 33.703 31.823 -0.181 0.000 0.999 82 V HN 1.001 nan 8.190 nan 0.000 0.426 83 S N 2.805 118.424 115.700 -0.134 0.000 2.638 83 S HA 0.784 5.129 4.470 -0.207 0.000 0.302 83 S C -1.259 173.040 174.600 -0.502 0.000 1.096 83 S CA -0.668 57.431 58.200 -0.170 0.000 0.953 83 S CB 1.686 64.924 63.200 0.063 0.000 1.107 83 S HN 0.512 nan 8.310 nan 0.000 0.503 84 Y N 1.025 121.330 120.300 0.008 0.000 2.495 84 Y HA 0.387 4.810 4.550 -0.212 0.000 0.362 84 Y C -2.383 173.498 175.900 -0.032 0.000 0.956 84 Y CA -2.044 56.032 58.100 -0.039 0.000 1.127 84 Y CB 0.316 38.734 38.460 -0.069 0.000 1.173 84 Y HN 0.505 nan 8.280 nan 0.000 0.639 85 P HA 0.017 nan 4.420 nan 0.000 0.269 85 P C -0.615 176.720 177.300 0.058 0.000 1.209 85 P CA -0.106 63.022 63.100 0.046 0.000 0.776 85 P CB 1.883 33.617 31.700 0.056 0.000 0.876 86 L N 4.805 126.035 121.223 0.012 0.000 2.287 86 L HA 0.454 4.670 4.340 -0.207 0.000 0.287 86 L C -0.282 176.600 176.870 0.020 0.000 1.022 86 L CA -0.381 54.483 54.840 0.041 0.000 0.814 86 L CB 0.474 42.536 42.059 0.005 0.000 1.217 86 L HN 0.697 nan 8.230 nan 0.000 0.420 87 C N 2.157 121.516 119.300 0.099 0.000 2.994 87 C HA 0.635 4.971 4.460 -0.207 0.000 0.305 87 C C -0.557 174.511 174.990 0.130 0.000 1.251 87 C CA -1.435 57.592 59.018 0.015 0.000 1.478 87 C CB 0.798 28.543 27.740 0.009 0.000 1.922 87 C HN 0.777 nan 8.230 nan 0.000 0.472 88 F N 2.181 122.054 119.950 -0.127 0.000 2.408 88 F HA 0.806 5.498 4.527 0.276 0.000 0.344 88 F C -0.298 175.562 175.800 0.100 0.000 1.112 88 F CA -0.916 57.078 58.000 -0.010 0.000 1.096 88 F CB 0.722 39.675 39.000 -0.079 0.000 1.129 88 F HN 0.602 nan 8.300 nan 0.000 0.486 89 I N 7.388 127.828 120.570 -0.217 0.000 2.439 89 I HA 0.178 4.224 4.170 -0.207 0.000 0.285 89 I C -1.275 174.818 176.117 -0.040 0.000 1.021 89 I CA -0.802 60.557 61.300 0.098 0.000 1.091 89 I CB 1.424 39.554 38.000 0.217 0.000 1.242 89 I HN 0.427 nan 8.210 nan 0.000 0.439 90 F N 6.578 126.586 119.950 0.097 0.000 2.375 90 F HA 0.328 4.692 4.527 -0.271 0.000 0.362 90 F C 0.504 176.342 175.800 0.063 0.000 1.129 90 F CA -0.776 57.342 58.000 0.196 0.000 1.154 90 F CB 0.978 40.247 39.000 0.449 0.000 1.205 90 F HN 0.325 nan 8.300 nan 0.000 0.513 91 S N 4.628 120.333 115.700 0.008 0.000 2.416 91 S HA 0.310 4.656 4.470 -0.207 0.000 0.287 91 S C -0.007 174.281 174.600 -0.520 0.000 1.139 91 S CA -0.255 57.791 58.200 -0.256 0.000 1.058 91 S CB 0.036 63.123 63.200 -0.189 0.000 0.967 91 S HN 0.672 nan 8.310 nan 0.000 0.495 92 S N 6.733 122.027 115.700 -0.677 0.000 2.130 92 S HA 0.467 4.813 4.470 -0.207 0.000 0.165 92 S C -2.811 171.551 174.600 -0.396 0.000 1.677 92 S CA -1.533 56.247 58.200 -0.700 0.000 1.227 92 S CB 0.195 62.735 63.200 -1.099 0.000 1.115 92 S HN 0.516 nan 8.310 nan 0.000 0.452 93 P HA 0.009 nan 4.420 nan 0.000 0.268 93 P C 1.286 178.480 177.300 -0.178 0.000 1.205 93 P CA -0.292 62.675 63.100 -0.221 0.000 0.771 93 P CB 0.679 32.264 31.700 -0.193 0.000 0.858 94 V N 1.261 121.088 119.914 -0.144 0.000 2.720 94 V HA -0.085 3.910 4.120 -0.207 0.000 0.256 94 V C 1.870 177.911 176.094 -0.088 0.000 1.082 94 V CA 2.062 64.297 62.300 -0.107 0.000 1.101 94 V CB -1.827 29.942 31.823 -0.089 0.000 0.693 94 V HN 0.630 nan 8.190 nan 0.000 0.479 95 G N -0.930 107.814 108.800 -0.094 0.000 2.920 95 G HA2 -0.001 3.835 3.960 -0.207 0.000 0.208 95 G HA3 -0.001 3.835 3.960 -0.207 0.000 0.208 95 G C 0.590 175.444 174.900 -0.077 0.000 1.159 95 G CA 0.518 45.572 45.100 -0.078 0.000 0.784 95 G HN 0.611 nan 8.290 nan 0.000 0.535 96 C N 0.876 120.119 119.300 -0.095 0.000 2.604 96 C HA 0.336 4.672 4.460 -0.207 0.000 0.396 96 C C 0.920 175.878 174.990 -0.052 0.000 1.282 96 C CA -1.136 57.830 59.018 -0.086 0.000 2.292 96 C CB 0.702 28.370 27.740 -0.120 0.000 2.633 96 C HN 0.346 nan 8.230 nan 0.000 0.620 97 K N 2.527 122.907 120.400 -0.034 0.000 2.448 97 K HA 0.036 4.232 4.320 -0.207 0.000 0.278 97 K C -1.549 175.052 176.600 0.001 0.000 1.009 97 K CA -0.445 55.835 56.287 -0.012 0.000 0.995 97 K CB 0.305 32.804 32.500 -0.001 0.000 0.917 97 K HN 0.421 nan 8.250 nan 0.000 0.481 98 P HA -0.256 nan 4.420 nan 0.000 0.216 98 P C 1.044 178.371 177.300 0.045 0.000 1.154 98 P CA 1.311 64.425 63.100 0.023 0.000 0.865 98 P CB 0.199 31.911 31.700 0.019 0.000 0.789 99 E N -0.337 119.888 120.200 0.041 0.000 2.118 99 E HA -0.279 3.947 4.350 -0.207 0.000 0.195 99 E C 2.168 178.818 176.600 0.083 0.000 0.992 99 E CA 1.117 57.549 56.400 0.054 0.000 0.804 99 E CB -0.222 29.503 29.700 0.040 0.000 0.741 99 E HN 0.234 nan 8.360 nan 0.000 0.458 100 Q N -0.202 119.648 119.800 0.083 0.000 2.096 100 Q HA -0.185 4.031 4.340 -0.207 0.000 0.197 100 Q C 2.364 178.481 176.000 0.195 0.000 0.964 100 Q CA 0.935 56.820 55.803 0.137 0.000 0.838 100 Q CB 0.015 28.804 28.738 0.085 0.000 0.906 100 Q HN 0.207 nan 8.270 nan 0.000 0.444 101 Q N 0.439 120.305 119.800 0.110 0.000 2.077 101 Q HA -0.225 3.990 4.340 -0.207 0.000 0.206 101 Q C 1.936 178.088 176.000 0.253 0.000 0.989 101 Q CA 1.930 57.819 55.803 0.143 0.000 0.853 101 Q CB -0.223 28.553 28.738 0.063 0.000 0.907 101 Q HN 0.395 nan 8.270 nan 0.000 0.418 102 M N -0.207 119.500 119.600 0.179 0.000 2.254 102 M HA -0.061 4.294 4.480 -0.207 0.000 0.265 102 M C 2.082 178.483 176.300 0.167 0.000 1.066 102 M CA 1.297 56.696 55.300 0.165 0.000 1.123 102 M CB -0.387 32.277 32.600 0.106 0.000 1.388 102 M HN 0.318 nan 8.290 nan 0.000 0.425 103 M N -1.116 118.586 119.600 0.170 0.000 2.080 103 M HA -0.256 4.100 4.480 -0.207 0.000 0.260 103 M C 1.626 178.003 176.300 0.127 0.000 1.068 103 M CA 1.966 57.339 55.300 0.121 0.000 1.109 103 M CB -0.332 32.327 32.600 0.098 0.000 1.342 103 M HN 0.300 nan 8.290 nan 0.000 0.405 104 Y N 0.216 120.565 120.300 0.082 0.000 2.163 104 Y HA -0.104 4.299 4.550 -0.245 0.000 0.288 104 Y C 2.658 178.616 175.900 0.097 0.000 1.136 104 Y CA 1.707 59.847 58.100 0.067 0.000 1.147 104 Y CB -1.008 37.411 38.460 -0.068 0.000 0.987 104 Y HN 0.398 nan 8.280 nan 0.000 0.509 105 A N 0.024 123.030 122.820 0.310 0.000 1.908 105 A HA -0.173 4.023 4.320 -0.207 0.000 0.218 105 A C 2.550 180.192 177.584 0.097 0.000 1.181 105 A CA 1.887 54.043 52.037 0.198 0.000 0.627 105 A CB -1.533 17.655 19.000 0.314 0.000 0.818 105 A HN 0.481 nan 8.150 nan 0.000 0.445 106 G N -1.429 107.430 108.800 0.099 0.000 2.471 106 G HA2 0.008 3.844 3.960 -0.207 0.000 0.219 106 G HA3 0.008 3.844 3.960 -0.207 0.000 0.219 106 G C 1.426 176.329 174.900 0.005 0.000 1.125 106 G CA 1.209 46.336 45.100 0.045 0.000 0.775 106 G HN 0.514 nan 8.290 nan 0.000 0.548 107 S N -0.687 115.024 115.700 0.017 0.000 2.540 107 S HA 0.163 4.509 4.470 -0.207 0.000 0.218 107 S C 1.797 176.288 174.600 -0.180 0.000 0.977 107 S CA -0.079 58.095 58.200 -0.044 0.000 0.918 107 S CB 0.477 63.677 63.200 0.000 0.000 0.806 107 S HN 0.460 nan 8.310 nan 0.000 0.496 108 K N 2.478 122.761 120.400 -0.195 0.000 2.032 108 K HA -0.123 4.073 4.320 -0.207 0.000 0.209 108 K C 1.418 177.751 176.600 -0.445 0.000 1.048 108 K CA 1.425 57.446 56.287 -0.443 0.000 0.927 108 K CB -0.121 32.196 32.500 -0.305 0.000 0.712 108 K HN 0.163 nan 8.250 nan 0.000 0.441 109 N N 0.898 119.438 118.700 -0.266 0.000 2.120 109 N HA -0.186 4.430 4.740 -0.207 0.000 0.188 109 N C 1.862 177.223 175.510 -0.249 0.000 1.024 109 N CA 1.070 53.975 53.050 -0.242 0.000 0.852 109 N CB -0.323 38.081 38.487 -0.138 0.000 1.003 109 N HN 0.283 nan 8.380 nan 0.000 0.424 110 R N 0.568 120.943 120.500 -0.208 0.000 2.081 110 R HA -0.090 4.125 4.340 -0.207 0.000 0.235 110 R C 2.116 178.283 176.300 -0.221 0.000 1.131 110 R CA 0.960 56.955 56.100 -0.175 0.000 0.960 110 R CB -0.323 29.898 30.300 -0.132 0.000 0.856 110 R HN 0.127 nan 8.270 nan 0.000 0.436 111 L N 0.385 121.417 121.223 -0.317 0.000 2.056 111 L HA -0.101 4.114 4.340 -0.207 0.000 0.207 111 L C 2.059 178.698 176.870 -0.385 0.000 1.078 111 L CA 1.485 56.119 54.840 -0.344 0.000 0.749 111 L CB -0.398 41.363 42.059 -0.497 0.000 0.901 111 L HN 0.006 nan 8.230 nan 0.000 0.433 112 V N -0.621 118.944 119.914 -0.582 0.000 2.332 112 V HA -0.338 3.658 4.120 -0.207 0.000 0.248 112 V C 2.698 178.606 176.094 -0.309 0.000 1.055 112 V CA 1.894 63.837 62.300 -0.595 0.000 1.038 112 V CB -0.755 30.643 31.823 -0.708 0.000 0.651 112 V HN 0.557 nan 8.190 nan 0.000 0.450 113 Q N -1.103 118.550 119.800 -0.244 0.000 2.079 113 Q HA -0.200 4.016 4.340 -0.207 0.000 0.200 113 Q C 2.436 178.367 176.000 -0.115 0.000 0.974 113 Q CA 1.936 57.648 55.803 -0.151 0.000 0.840 113 Q CB -0.952 27.711 28.738 -0.125 0.000 0.898 113 Q HN 0.883 nan 8.270 nan 0.000 0.430 114 T N 0.863 115.345 114.554 -0.121 0.000 2.720 114 T HA -0.153 4.073 4.350 -0.207 0.000 0.268 114 T C 1.843 176.508 174.700 -0.058 0.000 1.037 114 T CA 1.429 63.482 62.100 -0.078 0.000 1.144 114 T CB -0.450 68.371 68.868 -0.079 0.000 0.864 114 T HN 0.550 nan 8.240 nan 0.000 0.444 115 A N 0.425 123.197 122.820 -0.079 0.000 2.208 115 A HA 0.134 4.330 4.320 -0.207 0.000 0.209 115 A C 0.839 178.388 177.584 -0.058 0.000 1.161 115 A CA 0.551 52.559 52.037 -0.047 0.000 0.782 115 A CB -0.355 18.630 19.000 -0.025 0.000 0.816 115 A HN 0.621 nan 8.150 nan 0.000 0.477 116 E N -1.379 118.776 120.200 -0.074 0.000 2.586 116 E HA -0.194 4.032 4.350 -0.207 0.000 0.259 116 E C -0.788 175.764 176.600 -0.080 0.000 1.107 116 E CA 0.349 56.710 56.400 -0.064 0.000 0.754 116 E CB -1.993 27.690 29.700 -0.029 0.000 1.335 116 E HN 0.647 nan 8.360 nan 0.000 0.411 117 L N 0.522 121.679 121.223 -0.110 0.000 2.326 117 L HA 0.215 4.431 4.340 -0.207 0.000 0.278 117 L C 1.866 178.653 176.870 -0.139 0.000 1.092 117 L CA 0.557 55.327 54.840 -0.117 0.000 0.810 117 L CB 0.893 42.894 42.059 -0.097 0.000 1.153 117 L HN 0.184 nan 8.230 nan 0.000 0.439 118 T N -2.141 112.323 114.554 -0.149 0.000 2.990 118 T HA 0.135 4.361 4.350 -0.207 0.000 0.250 118 T C 0.603 175.182 174.700 -0.202 0.000 1.041 118 T CA -0.177 61.849 62.100 -0.124 0.000 1.010 118 T CB 0.101 68.927 68.868 -0.069 0.000 1.003 118 T HN 0.375 nan 8.240 nan 0.000 0.499 119 K N 2.090 122.248 120.400 -0.403 0.000 2.299 119 K HA 0.593 4.789 4.320 -0.207 0.000 0.268 119 K C -1.453 174.699 176.600 -0.747 0.000 1.075 119 K CA -0.464 55.401 56.287 -0.704 0.000 0.936 119 K CB 1.802 33.758 32.500 -0.906 0.000 1.228 119 K HN 0.061 nan 8.250 nan 0.000 0.454 120 V N 5.105 124.675 119.914 -0.574 0.000 2.376 120 V HA 0.444 4.440 4.120 -0.207 0.000 0.287 120 V C -0.873 175.164 176.094 -0.095 0.000 1.015 120 V CA -0.829 61.311 62.300 -0.266 0.000 0.834 120 V CB 0.271 32.058 31.823 -0.060 0.000 1.001 120 V HN 0.479 nan 8.190 nan 0.000 0.428 121 F N 1.933 122.107 119.950 0.373 0.000 2.598 121 F HA 0.766 5.165 4.527 -0.213 0.000 0.327 121 F C 0.182 176.244 175.800 0.437 0.000 1.057 121 F CA -1.647 56.579 58.000 0.377 0.000 0.957 121 F CB 1.705 40.933 39.000 0.380 0.000 1.278 121 F HN 0.454 nan 8.300 nan 0.000 0.484 122 E N 1.772 122.336 120.200 0.606 0.000 2.308 122 E HA 0.647 4.873 4.350 -0.207 0.000 0.275 122 E C -1.694 175.015 176.600 0.182 0.000 0.890 122 E CA -0.652 55.964 56.400 0.359 0.000 0.754 122 E CB 2.406 32.292 29.700 0.310 0.000 1.207 122 E HN 0.653 nan 8.360 nan 0.000 0.426 123 I N 0.709 121.250 120.570 -0.048 0.000 2.569 123 I HA 0.587 4.633 4.170 -0.207 0.000 0.296 123 I C 0.171 176.135 176.117 -0.255 0.000 1.028 123 I CA -0.997 60.163 61.300 -0.234 0.000 1.082 123 I CB 1.995 39.730 38.000 -0.441 0.000 1.264 123 I HN 0.382 nan 8.210 nan 0.000 0.429 124 R N 2.003 122.365 120.500 -0.229 0.000 2.397 124 R HA 0.293 4.509 4.340 -0.207 0.000 0.241 124 R C 0.055 176.234 176.300 -0.201 0.000 0.914 124 R CA 0.082 56.057 56.100 -0.209 0.000 1.071 124 R CB 0.284 30.496 30.300 -0.147 0.000 1.116 124 R HN 0.843 nan 8.270 nan 0.000 0.524 125 T N -1.022 113.396 114.554 -0.225 0.000 2.932 125 T HA 0.115 4.341 4.350 -0.207 0.000 0.318 125 T C 1.021 175.578 174.700 -0.239 0.000 1.265 125 T CA -0.163 61.813 62.100 -0.206 0.000 1.036 125 T CB 1.565 70.332 68.868 -0.168 0.000 1.209 125 T HN 0.176 nan 8.240 nan 0.000 0.484 126 T N 0.595 115.024 114.554 -0.208 0.000 2.929 126 T HA -0.067 4.159 4.350 -0.207 0.000 0.271 126 T C 1.120 175.692 174.700 -0.213 0.000 1.085 126 T CA 1.646 63.618 62.100 -0.212 0.000 1.125 126 T CB -0.478 68.289 68.868 -0.168 0.000 0.874 126 T HN 0.619 nan 8.240 nan 0.000 0.494 127 D N 1.684 121.972 120.400 -0.187 0.000 2.263 127 D HA -0.046 4.470 4.640 -0.207 0.000 0.208 127 D C 1.499 177.670 176.300 -0.215 0.000 0.971 127 D CA 0.820 54.721 54.000 -0.166 0.000 0.867 127 D CB -0.388 40.333 40.800 -0.132 0.000 0.929 127 D HN 0.423 nan 8.370 nan 0.000 0.492 128 D N -0.252 119.959 120.400 -0.314 0.000 2.355 128 D HA 0.013 4.528 4.640 -0.207 0.000 0.218 128 D C 0.672 176.575 176.300 -0.660 0.000 1.004 128 D CA -0.009 53.715 54.000 -0.460 0.000 0.880 128 D CB 0.078 40.550 40.800 -0.546 0.000 0.911 128 D HN 0.219 nan 8.370 nan 0.000 0.528 129 L N 2.050 122.970 121.223 -0.504 0.000 2.404 129 L HA 0.137 4.353 4.340 -0.207 0.000 0.277 129 L C 0.102 176.900 176.870 -0.120 0.000 1.184 129 L CA 0.059 54.659 54.840 -0.400 0.000 1.013 129 L CB -0.329 41.561 42.059 -0.282 0.000 1.318 129 L HN -0.043 nan 8.230 nan 0.000 0.435 130 T N -1.748 112.824 114.554 0.030 0.000 2.930 130 T HA 0.237 4.462 4.350 -0.207 0.000 0.290 130 T C 0.722 175.519 174.700 0.162 0.000 1.052 130 T CA -0.757 61.393 62.100 0.082 0.000 1.017 130 T CB 1.894 70.799 68.868 0.062 0.000 1.137 130 T HN 0.503 nan 8.240 nan 0.000 0.511 131 E N 0.500 120.752 120.200 0.087 0.000 2.110 131 E HA -0.127 4.098 4.350 -0.207 0.000 0.193 131 E C 1.671 178.289 176.600 0.030 0.000 0.988 131 E CA 1.515 57.943 56.400 0.046 0.000 0.804 131 E CB -0.326 29.414 29.700 0.066 0.000 0.745 131 E HN 0.772 nan 8.360 nan 0.000 0.458 132 T N 0.111 114.702 114.554 0.061 0.000 2.708 132 T HA -0.196 4.030 4.350 -0.207 0.000 0.266 132 T C 1.044 175.779 174.700 0.058 0.000 1.037 132 T CA 1.409 63.537 62.100 0.046 0.000 1.146 132 T CB -0.514 68.386 68.868 0.053 0.000 0.865 132 T HN 0.487 nan 8.240 nan 0.000 0.435 133 W N 1.703 122.957 121.300 -0.076 0.000 2.335 133 W HA -0.137 4.380 4.660 -0.238 0.000 0.311 133 W C 1.893 178.327 176.519 -0.142 0.000 1.213 133 W CA 0.775 58.060 57.345 -0.101 0.000 1.274 133 W CB -0.764 28.636 29.460 -0.100 0.000 1.148 133 W HN 0.162 nan 8.180 nan 0.000 0.498 134 L N 1.821 122.919 121.223 -0.208 0.000 2.017 134 L HA -0.154 4.061 4.340 -0.207 0.000 0.208 134 L C 2.415 179.045 176.870 -0.400 0.000 1.073 134 L CA 2.251 56.760 54.840 -0.553 0.000 0.745 134 L CB -1.082 40.834 42.059 -0.238 0.000 0.894 134 L HN -0.039 nan 8.230 nan 0.000 0.432 135 K N -0.546 119.745 120.400 -0.181 0.000 2.103 135 K HA -0.193 4.003 4.320 -0.207 0.000 0.207 135 K C 1.974 178.588 176.600 0.022 0.000 1.048 135 K CA 1.828 58.134 56.287 0.031 0.000 0.930 135 K CB -0.170 32.324 32.500 -0.011 0.000 0.716 135 K HN 0.501 nan 8.250 nan 0.000 0.444 136 E N 0.566 120.692 120.200 -0.122 0.000 2.072 136 E HA -0.132 4.094 4.350 -0.207 0.000 0.191 136 E C 1.929 178.406 176.600 -0.205 0.000 0.985 136 E CA 0.756 57.085 56.400 -0.118 0.000 0.801 136 E CB 0.167 29.791 29.700 -0.126 0.000 0.750 136 E HN 0.109 nan 8.360 nan 0.000 0.452 137 K N 0.808 120.909 120.400 -0.498 0.000 2.032 137 K HA -0.129 4.067 4.320 -0.207 0.000 0.209 137 K C 2.202 178.726 176.600 -0.127 0.000 1.048 137 K CA 0.982 56.891 56.287 -0.630 0.000 0.927 137 K CB -0.507 30.995 32.500 -1.664 0.000 0.712 137 K HN 0.205 nan 8.250 nan 0.000 0.441 138 L N 0.521 121.727 121.223 -0.028 0.000 2.201 138 L HA -0.083 4.132 4.340 -0.207 0.000 0.212 138 L C 2.403 179.405 176.870 0.220 0.000 1.105 138 L CA 0.826 55.825 54.840 0.266 0.000 0.775 138 L CB -0.523 41.630 42.059 0.157 0.000 0.913 138 L HN 0.081 nan 8.230 nan 0.000 0.440 139 A N -0.226 122.662 122.820 0.112 0.000 2.070 139 A HA -0.261 3.935 4.320 -0.207 0.000 0.220 139 A C 2.099 179.727 177.584 0.072 0.000 1.159 139 A CA 1.127 53.206 52.037 0.070 0.000 0.656 139 A CB -0.777 18.284 19.000 0.101 0.000 0.800 139 A HN 0.438 nan 8.150 nan 0.000 0.453 140 F N -0.385 119.500 119.950 -0.109 0.000 2.269 140 F HA -0.104 4.298 4.527 -0.209 0.000 0.301 140 F C 1.233 176.793 175.800 -0.400 0.000 1.082 140 F CA 1.143 58.962 58.000 -0.302 0.000 1.360 140 F CB -0.234 38.468 39.000 -0.497 0.000 1.041 140 F HN 0.231 nan 8.300 nan 0.000 0.512 141 F N -0.438 119.503 119.950 -0.014 0.000 2.765 141 F HA 0.230 4.636 4.527 -0.201 0.000 0.302 141 F C 1.313 177.040 175.800 -0.122 0.000 1.111 141 F CA -0.262 57.675 58.000 -0.105 0.000 1.359 141 F CB -0.358 38.653 39.000 0.019 0.000 1.097 141 F HN -0.346 nan 8.300 nan 0.000 0.577 142 R N 0.000 120.498 120.500 -0.004 0.000 2.786 142 R HA 0.000 4.216 4.340 -0.207 0.000 0.208 142 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 142 R CB 0.000 30.301 30.300 0.002 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535