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 2yrs_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N 4.034 125.273 121.223 0.026 0.000 2.477 2 L HA 0.363 4.709 4.340 0.009 0.000 0.272 2 L C 1.145 178.031 176.870 0.026 0.000 1.157 2 L CA 0.481 55.346 54.840 0.042 0.000 0.889 2 L CB 1.110 43.213 42.059 0.074 0.000 1.158 2 L HN 0.843 nan 8.230 nan 0.000 0.473 3 S N 3.603 119.315 115.700 0.020 0.000 2.614 3 S HA 0.323 4.798 4.470 0.009 0.000 0.265 3 S C -1.803 172.804 174.600 0.012 0.000 1.303 3 S CA -1.172 57.035 58.200 0.012 0.000 1.000 3 S CB 1.337 64.541 63.200 0.007 0.000 0.935 3 S HN 0.360 nan 8.310 nan 0.000 0.551 4 P HA -0.086 nan 4.420 nan 0.000 0.214 4 P C 1.803 179.104 177.300 0.002 0.000 1.163 4 P CA 2.177 65.280 63.100 0.005 0.000 0.883 4 P CB -0.406 31.296 31.700 0.003 0.000 0.788 5 A N 0.261 123.081 122.820 0.001 0.000 1.935 5 A HA -0.358 3.967 4.320 0.009 0.000 0.224 5 A C 2.068 179.651 177.584 -0.002 0.000 1.324 5 A CA 2.815 54.851 52.037 -0.001 0.000 0.686 5 A CB -1.764 17.234 19.000 -0.002 0.000 0.837 5 A HN 0.175 nan 8.150 nan 0.000 0.481 6 D N -0.810 119.592 120.400 0.004 0.000 2.117 6 D HA -0.087 4.558 4.640 0.009 0.000 0.198 6 D C 2.020 178.314 176.300 -0.010 0.000 0.982 6 D CA 1.542 55.547 54.000 0.009 0.000 0.828 6 D CB -0.312 40.508 40.800 0.032 0.000 0.967 6 D HN 0.635 nan 8.370 nan 0.000 0.464 7 K N 0.247 120.642 120.400 -0.009 0.000 2.057 7 K HA -0.062 4.263 4.320 0.009 0.000 0.207 7 K C 2.206 178.778 176.600 -0.047 0.000 1.049 7 K CA 1.096 57.362 56.287 -0.034 0.000 0.931 7 K CB -0.277 32.215 32.500 -0.012 0.000 0.714 7 K HN -0.006 nan 8.250 nan 0.000 0.440 8 T N 1.665 116.205 114.554 -0.023 0.000 2.684 8 T HA -0.125 4.230 4.350 0.009 0.000 0.267 8 T C 1.616 176.307 174.700 -0.015 0.000 1.036 8 T CA 1.506 63.597 62.100 -0.016 0.000 1.148 8 T CB -0.324 68.540 68.868 -0.007 0.000 0.863 8 T HN 0.200 nan 8.240 nan 0.000 0.436 9 N N 0.798 119.489 118.700 -0.015 0.000 2.061 9 N HA -0.091 4.655 4.740 0.009 0.000 0.193 9 N C 1.921 177.422 175.510 -0.015 0.000 1.030 9 N CA 0.900 53.945 53.050 -0.008 0.000 0.856 9 N CB -0.803 37.680 38.487 -0.005 0.000 1.023 9 N HN 0.221 nan 8.380 nan 0.000 0.424 10 V N 1.820 121.689 119.914 -0.075 0.000 2.283 10 V HA -0.145 3.980 4.120 0.009 0.000 0.243 10 V C 2.196 178.233 176.094 -0.094 0.000 1.039 10 V CA 1.325 63.518 62.300 -0.178 0.000 1.016 10 V CB -0.321 31.207 31.823 -0.490 0.000 0.650 10 V HN 0.298 nan 8.190 nan 0.000 0.449 11 K N 0.538 120.889 120.400 -0.081 0.000 2.074 11 K HA -0.216 4.109 4.320 0.009 0.000 0.209 11 K C 2.261 178.894 176.600 0.055 0.000 1.048 11 K CA 1.738 58.021 56.287 -0.007 0.000 0.926 11 K CB -0.488 32.000 32.500 -0.019 0.000 0.713 11 K HN 0.488 nan 8.250 nan 0.000 0.444 12 A N 1.599 124.441 122.820 0.037 0.000 1.854 12 A HA -0.029 4.296 4.320 0.009 0.000 0.214 12 A C 2.447 180.072 177.584 0.068 0.000 1.192 12 A CA 1.694 53.757 52.037 0.043 0.000 0.611 12 A CB -0.648 18.369 19.000 0.028 0.000 0.832 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 A N -1.894 120.983 122.820 0.095 0.000 1.972 13 A HA -0.168 4.157 4.320 0.009 0.000 0.219 13 A C 2.106 179.789 177.584 0.165 0.000 1.169 13 A CA 1.279 53.395 52.037 0.133 0.000 0.635 13 A CB -0.731 18.372 19.000 0.172 0.000 0.810 13 A HN 0.830 nan 8.150 nan 0.000 0.446 14 W N 0.538 121.821 121.300 -0.027 0.000 2.523 14 W HA -0.029 4.635 4.660 0.008 0.000 0.278 14 W C 2.071 178.585 176.519 -0.008 0.000 1.236 14 W CA 0.948 58.279 57.345 -0.023 0.000 1.306 14 W CB -0.265 29.139 29.460 -0.093 0.000 1.101 14 W HN 0.417 nan 8.180 nan 0.000 0.577 15 G N 1.245 110.091 108.800 0.075 0.000 2.491 15 G HA2 -0.339 3.626 3.960 0.009 0.000 0.218 15 G HA3 -0.339 3.626 3.960 0.009 0.000 0.218 15 G C 1.638 176.502 174.900 -0.059 0.000 1.180 15 G CA 1.096 46.196 45.100 0.000 0.000 0.774 15 G HN 0.005 nan 8.290 nan 0.000 0.562 16 K N 0.262 120.642 120.400 -0.033 0.000 2.152 16 K HA -0.036 4.289 4.320 0.009 0.000 0.206 16 K C 2.691 179.260 176.600 -0.052 0.000 1.048 16 K CA 0.860 57.134 56.287 -0.021 0.000 0.933 16 K CB -0.621 31.889 32.500 0.017 0.000 0.721 16 K HN 0.282 nan 8.250 nan 0.000 0.447 17 V N -0.143 119.671 119.914 -0.167 0.000 2.214 17 V HA -0.210 3.915 4.120 0.009 0.000 0.245 17 V C 2.019 177.941 176.094 -0.286 0.000 1.047 17 V CA 2.083 64.215 62.300 -0.280 0.000 0.998 17 V CB -1.188 30.221 31.823 -0.691 0.000 0.633 17 V HN 0.654 nan 8.190 nan 0.000 0.446 18 G N 0.119 108.690 108.800 -0.382 0.000 2.686 18 G HA2 -0.393 3.572 3.960 0.009 0.000 0.329 18 G HA3 -0.393 3.572 3.960 0.009 0.000 0.329 18 G C 1.183 175.886 174.900 -0.328 0.000 1.187 18 G CA 1.071 46.006 45.100 -0.274 0.000 0.965 18 G HN 1.315 nan 8.290 nan 0.000 0.549 19 A N -0.580 122.004 122.820 -0.393 0.000 2.169 19 A HA 0.296 4.621 4.320 0.009 0.000 0.212 19 A C 1.656 178.869 177.584 -0.617 0.000 1.153 19 A CA 1.651 53.400 52.037 -0.479 0.000 0.756 19 A CB -0.348 18.348 19.000 -0.508 0.000 0.813 19 A HN 0.765 nan 8.150 nan 0.000 0.471 20 H N -0.924 117.848 119.070 -0.497 0.000 2.551 20 H HA 0.321 4.882 4.556 0.009 0.000 0.271 20 H C 2.202 176.982 175.328 -0.914 0.000 0.984 20 H CA 0.505 56.097 56.048 -0.759 0.000 1.164 20 H CB -0.116 28.977 29.762 -1.116 0.000 1.437 20 H HN 0.514 nan 8.280 nan 0.000 0.550 21 A N 1.564 124.051 122.820 -0.555 0.000 1.894 21 A HA -0.244 4.082 4.320 0.009 0.000 0.220 21 A C 2.756 180.242 177.584 -0.162 0.000 1.237 21 A CA 2.222 54.036 52.037 -0.371 0.000 0.660 21 A CB -1.341 17.539 19.000 -0.199 0.000 0.835 21 A HN 0.488 nan 8.150 nan 0.000 0.461 22 G N -0.792 107.930 108.800 -0.130 0.000 2.443 22 G HA2 -0.169 3.796 3.960 0.009 0.000 0.219 22 G HA3 -0.169 3.796 3.960 0.009 0.000 0.219 22 G C 1.448 176.324 174.900 -0.040 0.000 1.131 22 G CA 1.209 46.281 45.100 -0.047 0.000 0.775 22 G HN 0.823 nan 8.290 nan 0.000 0.547 23 E N -0.539 119.597 120.200 -0.106 0.000 2.046 23 E HA -0.163 4.192 4.350 0.009 0.000 0.190 23 E C 2.021 178.669 176.600 0.080 0.000 0.982 23 E CA 0.691 57.066 56.400 -0.042 0.000 0.800 23 E CB -0.370 29.280 29.700 -0.083 0.000 0.756 23 E HN 0.399 nan 8.360 nan 0.000 0.449 24 Y N 1.063 121.284 120.300 -0.132 0.000 2.145 24 Y HA -0.008 4.548 4.550 0.009 0.000 0.286 24 Y C 2.717 178.598 175.900 -0.032 0.000 1.145 24 Y CA 1.001 59.022 58.100 -0.132 0.000 1.148 24 Y CB -1.446 36.911 38.460 -0.172 0.000 0.981 24 Y HN 0.241 nan 8.280 nan 0.000 0.507 25 G N -0.137 108.760 108.800 0.162 0.000 2.513 25 G HA2 -0.281 3.684 3.960 0.009 0.000 0.219 25 G HA3 -0.281 3.684 3.960 0.009 0.000 0.219 25 G C 1.971 176.907 174.900 0.060 0.000 1.160 25 G CA 1.676 46.842 45.100 0.110 0.000 0.767 25 G HN 0.495 nan 8.290 nan 0.000 0.571 26 A N 0.287 123.144 122.820 0.062 0.000 1.898 26 A HA 0.034 4.360 4.320 0.009 0.000 0.216 26 A C 2.182 179.796 177.584 0.050 0.000 1.181 26 A CA 1.942 54.013 52.037 0.057 0.000 0.620 26 A CB -0.383 18.647 19.000 0.050 0.000 0.819 26 A HN 0.489 nan 8.150 nan 0.000 0.442 27 E N -0.077 120.164 120.200 0.067 0.000 2.072 27 E HA -0.064 4.291 4.350 0.009 0.000 0.190 27 E C 2.163 178.770 176.600 0.012 0.000 0.982 27 E CA 0.830 57.271 56.400 0.068 0.000 0.803 27 E CB -0.232 29.535 29.700 0.111 0.000 0.755 27 E HN 0.501 nan 8.360 nan 0.000 0.453 28 A N 1.407 124.227 122.820 0.001 0.000 1.892 28 A HA -0.205 4.120 4.320 0.009 0.000 0.218 28 A C 2.216 179.715 177.584 -0.141 0.000 1.188 28 A CA 1.470 53.479 52.037 -0.047 0.000 0.631 28 A CB -0.803 18.192 19.000 -0.009 0.000 0.822 28 A HN 0.313 nan 8.150 nan 0.000 0.447 29 L N -0.437 120.676 121.223 -0.182 0.000 2.046 29 L HA -0.228 4.117 4.340 0.009 0.000 0.208 29 L C 2.739 179.264 176.870 -0.575 0.000 1.077 29 L CA 1.937 56.498 54.840 -0.465 0.000 0.747 29 L CB -0.644 41.238 42.059 -0.295 0.000 0.896 29 L HN 0.761 nan 8.230 nan 0.000 0.432 30 E N 0.251 120.360 120.200 -0.151 0.000 2.158 30 E HA -0.179 4.176 4.350 0.009 0.000 0.191 30 E C 2.216 178.815 176.600 -0.001 0.000 0.982 30 E CA 0.429 56.850 56.400 0.035 0.000 0.823 30 E CB -0.121 29.680 29.700 0.169 0.000 0.766 30 E HN 0.372 nan 8.360 nan 0.000 0.468 31 R N 0.288 120.761 120.500 -0.045 0.000 2.091 31 R HA -0.117 4.228 4.340 0.009 0.000 0.238 31 R C 2.536 178.801 176.300 -0.058 0.000 1.136 31 R CA 1.993 58.065 56.100 -0.047 0.000 0.959 31 R CB -0.493 29.774 30.300 -0.055 0.000 0.856 31 R HN 0.313 nan 8.270 nan 0.000 0.437 32 M N 0.183 119.713 119.600 -0.118 0.000 2.065 32 M HA -0.205 4.281 4.480 0.009 0.000 0.259 32 M C 1.563 177.855 176.300 -0.014 0.000 1.069 32 M CA 1.891 57.153 55.300 -0.064 0.000 1.110 32 M CB -0.097 32.345 32.600 -0.263 0.000 1.328 32 M HN 0.020 nan 8.290 nan 0.000 0.405 33 F N 0.463 120.442 119.950 0.048 0.000 2.171 33 F HA -0.170 4.362 4.527 0.007 0.000 0.300 33 F C 2.059 177.868 175.800 0.016 0.000 1.090 33 F CA 1.202 59.220 58.000 0.031 0.000 1.293 33 F CB -1.082 37.909 39.000 -0.015 0.000 1.013 33 F HN 0.172 nan 8.300 nan 0.000 0.486 34 L N -1.483 119.829 121.223 0.147 0.000 2.095 34 L HA -0.114 4.231 4.340 0.009 0.000 0.204 34 L C 2.411 179.233 176.870 -0.081 0.000 1.080 34 L CA 0.998 55.862 54.840 0.040 0.000 0.759 34 L CB -0.766 41.303 42.059 0.018 0.000 0.914 34 L HN -0.020 nan 8.230 nan 0.000 0.439 35 S N -0.595 114.978 115.700 -0.212 0.000 2.387 35 S HA 0.011 4.486 4.470 0.009 0.000 0.226 35 S C 0.290 174.401 174.600 -0.814 0.000 1.026 35 S CA 0.991 58.842 58.200 -0.582 0.000 0.972 35 S CB 0.001 62.685 63.200 -0.860 0.000 0.814 35 S HN 0.192 nan 8.310 nan 0.000 0.477 36 F N 0.392 120.392 119.950 0.082 0.000 2.660 36 F HA 0.403 4.934 4.527 0.006 0.000 0.352 36 F C -2.341 173.540 175.800 0.135 0.000 1.257 36 F CA -2.467 55.589 58.000 0.093 0.000 1.200 36 F CB 1.071 40.120 39.000 0.082 0.000 1.473 36 F HN -0.073 nan 8.300 nan 0.000 0.561 37 P HA -0.174 nan 4.420 nan 0.000 0.215 37 P C 1.973 179.403 177.300 0.217 0.000 1.157 37 P CA 1.814 65.026 63.100 0.187 0.000 0.874 37 P CB 0.184 31.950 31.700 0.110 0.000 0.790 38 T N -0.497 114.181 114.554 0.207 0.000 2.771 38 T HA -0.267 4.088 4.350 0.009 0.000 0.262 38 T C 1.672 176.545 174.700 0.288 0.000 1.027 38 T CA 2.510 64.734 62.100 0.206 0.000 1.159 38 T CB -1.254 67.735 68.868 0.202 0.000 0.844 38 T HN 0.396 nan 8.240 nan 0.000 0.478 39 T N -0.290 114.489 114.554 0.376 0.000 2.962 39 T HA -0.008 4.347 4.350 0.009 0.000 0.270 39 T C 1.733 176.806 174.700 0.623 0.000 1.088 39 T CA 0.958 63.361 62.100 0.505 0.000 1.127 39 T CB -0.241 68.884 68.868 0.428 0.000 0.883 39 T HN 0.463 nan 8.240 nan 0.000 0.493 40 K N 1.356 122.010 120.400 0.423 0.000 2.152 40 K HA -0.121 4.205 4.320 0.009 0.000 0.206 40 K C 2.757 179.456 176.600 0.166 0.000 1.048 40 K CA 1.774 58.174 56.287 0.189 0.000 0.933 40 K CB -0.724 31.789 32.500 0.022 0.000 0.721 40 K HN 0.695 nan 8.250 nan 0.000 0.447 41 T N -1.190 113.427 114.554 0.105 0.000 2.822 41 T HA -0.221 4.134 4.350 0.009 0.000 0.270 41 T C 1.569 176.157 174.700 -0.188 0.000 1.064 41 T CA 1.237 63.287 62.100 -0.084 0.000 1.131 41 T CB -0.461 68.274 68.868 -0.221 0.000 0.858 41 T HN 0.250 nan 8.240 nan 0.000 0.483 42 Y N 0.004 120.323 120.300 0.032 0.000 2.490 42 Y HA 0.412 4.968 4.550 0.011 0.000 0.281 42 Y C 0.394 175.946 175.900 -0.580 0.000 1.174 42 Y CA -0.706 57.268 58.100 -0.209 0.000 1.295 42 Y CB 0.063 38.377 38.460 -0.243 0.000 1.062 42 Y HN 0.231 nan 8.280 nan 0.000 0.522 43 F N 0.457 120.336 119.950 -0.119 0.000 2.597 43 F HA 0.351 4.881 4.527 0.006 0.000 0.336 43 F C -1.958 173.659 175.800 -0.304 0.000 1.432 43 F CA -2.425 55.293 58.000 -0.470 0.000 1.120 43 F CB 0.685 39.203 39.000 -0.803 0.000 1.253 43 F HN -0.112 nan 8.300 nan 0.000 0.546 44 P HA -0.099 nan 4.420 nan 0.000 0.236 44 P C 0.933 178.314 177.300 0.134 0.000 1.177 44 P CA 1.277 64.422 63.100 0.075 0.000 0.773 44 P CB -0.098 31.650 31.700 0.080 0.000 0.878 45 H N -3.363 115.797 119.070 0.149 0.000 2.586 45 H HA 0.247 4.808 4.556 0.008 0.000 0.273 45 H C -0.118 175.412 175.328 0.337 0.000 0.997 45 H CA -0.633 55.529 56.048 0.190 0.000 1.177 45 H CB -0.507 29.352 29.762 0.161 0.000 1.471 45 H HN -0.047 nan 8.280 nan 0.000 0.538 46 F N 2.640 122.395 119.950 -0.325 0.000 2.385 46 F HA 0.189 4.722 4.527 0.009 0.000 0.336 46 F C 0.556 176.280 175.800 -0.126 0.000 1.100 46 F CA -1.474 56.407 58.000 -0.199 0.000 1.116 46 F CB 1.183 40.053 39.000 -0.217 0.000 1.166 46 F HN 0.055 nan 8.300 nan 0.000 0.511 47 D N 3.069 123.467 120.400 -0.003 0.000 2.371 47 D HA 0.154 4.799 4.640 0.009 0.000 0.256 47 D C 0.324 176.622 176.300 -0.004 0.000 1.193 47 D CA 0.320 54.310 54.000 -0.016 0.000 0.881 47 D CB 0.492 41.263 40.800 -0.049 0.000 1.143 47 D HN 0.524 nan 8.370 nan 0.000 0.473 48 L N 2.841 124.044 121.223 -0.032 0.000 2.667 48 L HA 0.129 4.474 4.340 0.009 0.000 0.232 48 L C 0.798 177.658 176.870 -0.015 0.000 1.138 48 L CA -0.343 54.447 54.840 -0.084 0.000 0.921 48 L CB -0.265 41.627 42.059 -0.279 0.000 1.180 48 L HN 0.424 nan 8.230 nan 0.000 0.487 49 S N -1.422 114.281 115.700 0.006 0.000 2.559 49 S HA -0.077 4.398 4.470 0.009 0.000 0.282 49 S C 0.139 174.780 174.600 0.069 0.000 1.336 49 S CA -0.367 57.858 58.200 0.042 0.000 1.037 49 S CB 0.312 63.530 63.200 0.030 0.000 0.853 49 S HN 0.325 nan 8.310 nan 0.000 0.523 50 H N 1.232 120.321 119.070 0.030 0.000 2.972 50 H HA 0.369 4.930 4.556 0.008 0.000 0.343 50 H C 1.639 176.987 175.328 0.033 0.000 1.054 50 H CA 1.579 57.650 56.048 0.039 0.000 1.412 50 H CB -0.203 29.578 29.762 0.032 0.000 1.385 50 H HN 1.277 nan 8.280 nan 0.000 0.600 51 G N 3.327 111.638 108.800 -0.816 0.000 2.179 51 G HA2 -0.314 3.651 3.960 0.009 0.000 0.257 51 G HA3 -0.314 3.651 3.960 0.009 0.000 0.257 51 G C 0.291 175.078 174.900 -0.188 0.000 1.010 51 G CA 0.615 45.417 45.100 -0.496 0.000 0.736 51 G HN 1.012 nan 8.290 nan 0.000 0.513 52 S N -0.703 114.921 115.700 -0.127 0.000 2.580 52 S HA 0.712 5.187 4.470 0.009 0.000 0.274 52 S C 1.621 176.187 174.600 -0.057 0.000 1.329 52 S CA 0.481 58.640 58.200 -0.068 0.000 1.036 52 S CB 1.823 64.996 63.200 -0.045 0.000 0.919 52 S HN 1.648 nan 8.310 nan 0.000 0.515 53 A N 2.335 125.119 122.820 -0.061 0.000 2.016 53 A HA 0.024 4.349 4.320 0.009 0.000 0.217 53 A C 2.226 179.774 177.584 -0.059 0.000 1.162 53 A CA 1.112 53.120 52.037 -0.049 0.000 0.662 53 A CB -0.914 18.058 19.000 -0.048 0.000 0.812 53 A HN 0.954 nan 8.150 nan 0.000 0.450 54 Q N -0.434 119.283 119.800 -0.139 0.000 2.096 54 Q HA -0.149 4.196 4.340 0.009 0.000 0.204 54 Q C 1.940 177.908 176.000 -0.053 0.000 0.982 54 Q CA 1.978 57.602 55.803 -0.297 0.000 0.850 54 Q CB -0.175 28.160 28.738 -0.671 0.000 0.901 54 Q HN 0.449 nan 8.270 nan 0.000 0.422 55 V N 0.300 120.267 119.914 0.088 0.000 2.407 55 V HA -0.205 3.920 4.120 0.009 0.000 0.245 55 V C 1.864 178.078 176.094 0.199 0.000 1.041 55 V CA 1.718 64.183 62.300 0.276 0.000 1.040 55 V CB -0.220 31.744 31.823 0.235 0.000 0.671 55 V HN 0.276 nan 8.190 nan 0.000 0.455 56 K N 0.395 120.851 120.400 0.093 0.000 2.097 56 K HA -0.042 4.283 4.320 0.009 0.000 0.205 56 K C 2.191 178.839 176.600 0.080 0.000 1.050 56 K CA 1.353 57.677 56.287 0.062 0.000 0.938 56 K CB -0.692 31.817 32.500 0.015 0.000 0.718 56 K HN 0.514 nan 8.250 nan 0.000 0.442 57 G N 0.594 109.447 108.800 0.088 0.000 2.511 57 G HA2 -0.340 3.625 3.960 0.009 0.000 0.216 57 G HA3 -0.340 3.625 3.960 0.009 0.000 0.216 57 G C 1.321 176.335 174.900 0.191 0.000 1.218 57 G CA 1.382 46.546 45.100 0.107 0.000 0.788 57 G HN 0.330 nan 8.290 nan 0.000 0.560 58 H N 1.002 120.193 119.070 0.202 0.000 2.357 58 H HA -0.083 4.478 4.556 0.009 0.000 0.296 58 H C 2.707 178.155 175.328 0.200 0.000 1.108 58 H CA 2.093 58.314 56.048 0.288 0.000 1.273 58 H CB -0.716 29.352 29.762 0.510 0.000 1.367 58 H HN 0.278 nan 8.280 nan 0.000 0.498 59 G N 0.253 109.124 108.800 0.119 0.000 2.469 59 G HA2 -0.375 3.590 3.960 0.009 0.000 0.219 59 G HA3 -0.375 3.590 3.960 0.009 0.000 0.219 59 G C 1.744 176.653 174.900 0.015 0.000 1.150 59 G CA 1.048 46.169 45.100 0.035 0.000 0.763 59 G HN 0.472 nan 8.290 nan 0.000 0.561 60 K N 0.528 120.950 120.400 0.036 0.000 2.025 60 K HA -0.047 4.278 4.320 0.009 0.000 0.207 60 K C 2.550 179.175 176.600 0.043 0.000 1.049 60 K CA 1.176 57.485 56.287 0.036 0.000 0.933 60 K CB -0.168 32.352 32.500 0.033 0.000 0.714 60 K HN 0.223 nan 8.250 nan 0.000 0.438 61 K N 0.352 120.773 120.400 0.036 0.000 2.063 61 K HA -0.132 4.193 4.320 0.009 0.000 0.208 61 K C 2.073 178.683 176.600 0.016 0.000 1.048 61 K CA 1.581 57.896 56.287 0.045 0.000 0.928 61 K CB -0.215 32.339 32.500 0.090 0.000 0.713 61 K HN 0.008 nan 8.250 nan 0.000 0.442 62 V N 1.632 121.499 119.914 -0.079 0.000 2.295 62 V HA -0.269 3.856 4.120 0.009 0.000 0.246 62 V C 2.476 178.615 176.094 0.075 0.000 1.049 62 V CA 2.077 64.353 62.300 -0.039 0.000 1.024 62 V CB -0.791 30.955 31.823 -0.128 0.000 0.648 62 V HN 0.377 nan 8.190 nan 0.000 0.447 63 A N -0.136 122.753 122.820 0.115 0.000 1.940 63 A HA -0.263 4.062 4.320 0.009 0.000 0.219 63 A C 1.985 179.728 177.584 0.264 0.000 1.176 63 A CA 2.110 54.296 52.037 0.250 0.000 0.631 63 A CB -0.618 18.502 19.000 0.200 0.000 0.814 63 A HN 0.556 nan 8.150 nan 0.000 0.446 64 D N 0.005 120.501 120.400 0.160 0.000 2.117 64 D HA -0.016 4.630 4.640 0.009 0.000 0.198 64 D C 2.267 178.648 176.300 0.135 0.000 0.982 64 D CA 1.431 55.519 54.000 0.146 0.000 0.828 64 D CB -0.494 40.367 40.800 0.103 0.000 0.967 64 D HN 0.414 nan 8.370 nan 0.000 0.464 65 A N 1.011 123.897 122.820 0.111 0.000 1.908 65 A HA -0.167 4.159 4.320 0.009 0.000 0.218 65 A C 2.078 179.700 177.584 0.063 0.000 1.181 65 A CA 1.013 53.105 52.037 0.092 0.000 0.627 65 A CB -0.593 18.460 19.000 0.089 0.000 0.818 65 A HN 0.140 nan 8.150 nan 0.000 0.445 66 L N -0.154 121.094 121.223 0.042 0.000 2.046 66 L HA -0.111 4.234 4.340 0.009 0.000 0.208 66 L C 2.675 179.427 176.870 -0.196 0.000 1.077 66 L CA 2.382 57.163 54.840 -0.098 0.000 0.747 66 L CB -1.880 40.047 42.059 -0.220 0.000 0.896 66 L HN 0.393 nan 8.230 nan 0.000 0.432 67 T N -0.709 113.883 114.554 0.063 0.000 2.777 67 T HA -0.162 4.193 4.350 0.009 0.000 0.266 67 T C 1.747 176.487 174.700 0.067 0.000 1.040 67 T CA 1.407 63.630 62.100 0.205 0.000 1.141 67 T CB -0.215 68.919 68.868 0.444 0.000 0.868 67 T HN 0.251 nan 8.240 nan 0.000 0.444 68 N N 1.631 120.390 118.700 0.098 0.000 2.069 68 N HA -0.096 4.649 4.740 0.009 0.000 0.191 68 N C 1.915 177.503 175.510 0.129 0.000 1.031 68 N CA 1.673 54.801 53.050 0.129 0.000 0.852 68 N CB -0.514 38.078 38.487 0.176 0.000 1.018 68 N HN 0.363 nan 8.380 nan 0.000 0.423 69 A N -0.192 122.682 122.820 0.090 0.000 1.940 69 A HA -0.086 4.239 4.320 0.009 0.000 0.219 69 A C 2.430 180.087 177.584 0.122 0.000 1.176 69 A CA 1.670 53.778 52.037 0.118 0.000 0.631 69 A CB -0.817 18.229 19.000 0.075 0.000 0.814 69 A HN 0.197 nan 8.150 nan 0.000 0.446 70 V N -0.390 119.504 119.914 -0.033 0.000 2.358 70 V HA -0.198 3.928 4.120 0.009 0.000 0.246 70 V C 3.027 179.042 176.094 -0.132 0.000 1.047 70 V CA 1.829 64.016 62.300 -0.187 0.000 1.035 70 V CB -1.141 30.421 31.823 -0.436 0.000 0.658 70 V HN 0.609 nan 8.190 nan 0.000 0.452 71 A N -0.703 122.008 122.820 -0.181 0.000 1.898 71 A HA -0.167 4.159 4.320 0.009 0.000 0.216 71 A C 1.597 178.909 177.584 -0.453 0.000 1.181 71 A CA 1.266 53.107 52.037 -0.328 0.000 0.620 71 A CB -0.517 18.222 19.000 -0.435 0.000 0.819 71 A HN 0.710 nan 8.150 nan 0.000 0.442 72 H N -0.516 118.573 119.070 0.033 0.000 2.579 72 H HA 0.246 4.807 4.556 0.008 0.000 0.289 72 H C 1.358 176.712 175.328 0.042 0.000 1.270 72 H CA 0.197 56.264 56.048 0.032 0.000 1.060 72 H CB -0.172 29.607 29.762 0.028 0.000 1.554 72 H HN 0.217 nan 8.280 nan 0.000 0.515 73 V N 0.774 120.733 119.914 0.074 0.000 2.392 73 V HA -0.233 3.892 4.120 0.009 0.000 0.249 73 V C 1.544 177.692 176.094 0.089 0.000 1.059 73 V CA 2.013 64.376 62.300 0.105 0.000 1.051 73 V CB 0.064 31.929 31.823 0.070 0.000 0.658 73 V HN 0.451 nan 8.190 nan 0.000 0.455 74 D N -0.703 119.741 120.400 0.073 0.000 2.363 74 D HA -0.043 4.602 4.640 0.009 0.000 0.220 74 D C 0.777 177.109 176.300 0.054 0.000 0.994 74 D CA 1.288 55.322 54.000 0.056 0.000 0.890 74 D CB 0.208 41.035 40.800 0.044 0.000 0.906 74 D HN 0.674 nan 8.370 nan 0.000 0.530 75 D N -0.812 119.632 120.400 0.074 0.000 2.822 75 D HA 0.115 4.760 4.640 0.009 0.000 0.327 75 D C 1.522 177.853 176.300 0.052 0.000 1.577 75 D CA -0.097 53.935 54.000 0.053 0.000 0.785 75 D CB 0.094 40.925 40.800 0.052 0.000 1.199 75 D HN -0.204 nan 8.370 nan 0.000 0.443 76 M N 0.249 119.881 119.600 0.054 0.000 2.103 76 M HA -0.121 4.364 4.480 0.009 0.000 0.255 76 M C -0.871 175.429 176.300 0.000 0.000 1.074 76 M CA 2.179 57.499 55.300 0.032 0.000 1.090 76 M CB -1.074 31.522 32.600 -0.006 0.000 1.325 76 M HN 0.155 nan 8.290 nan 0.000 0.403 77 P HA -0.166 nan 4.420 nan 0.000 0.216 77 P C 0.466 177.760 177.300 -0.011 0.000 1.157 77 P CA 1.652 64.740 63.100 -0.019 0.000 0.880 77 P CB -0.225 31.464 31.700 -0.019 0.000 0.791 78 N N -0.846 117.846 118.700 -0.012 0.000 2.109 78 N HA -0.074 4.671 4.740 0.009 0.000 0.188 78 N C 1.819 177.305 175.510 -0.041 0.000 1.034 78 N CA 1.065 54.101 53.050 -0.023 0.000 0.846 78 N CB -0.684 37.787 38.487 -0.027 0.000 1.010 78 N HN -0.009 nan 8.380 nan 0.000 0.425 79 A N 0.460 123.245 122.820 -0.057 0.000 2.076 79 A HA -0.076 4.250 4.320 0.009 0.000 0.220 79 A C 1.790 179.370 177.584 -0.007 0.000 1.160 79 A CA 1.194 53.179 52.037 -0.087 0.000 0.653 79 A CB -0.400 18.579 19.000 -0.034 0.000 0.801 79 A HN 0.260 nan 8.150 nan 0.000 0.455 80 L N -1.710 119.518 121.223 0.008 0.000 2.766 80 L HA 0.098 4.443 4.340 0.009 0.000 0.242 80 L C 2.324 179.213 176.870 0.032 0.000 1.136 80 L CA 0.525 55.380 54.840 0.025 0.000 0.933 80 L CB 0.106 42.168 42.059 0.004 0.000 1.241 80 L HN 0.392 nan 8.230 nan 0.000 0.522 81 S N 0.892 116.605 115.700 0.021 0.000 2.380 81 S HA -0.289 4.186 4.470 0.009 0.000 0.229 81 S C 2.163 176.798 174.600 0.057 0.000 1.043 81 S CA 1.859 60.078 58.200 0.031 0.000 1.038 81 S CB 0.063 63.275 63.200 0.020 0.000 0.872 81 S HN 0.516 nan 8.310 nan 0.000 0.456 82 A N 0.585 123.439 122.820 0.057 0.000 1.933 82 A HA 0.031 4.357 4.320 0.009 0.000 0.218 82 A C 2.079 179.725 177.584 0.104 0.000 1.175 82 A CA 1.390 53.470 52.037 0.071 0.000 0.628 82 A CB -0.661 18.374 19.000 0.059 0.000 0.814 82 A HN 0.517 nan 8.150 nan 0.000 0.444 83 L N 0.590 121.888 121.223 0.124 0.000 2.109 83 L HA -0.088 4.258 4.340 0.009 0.000 0.207 83 L C 2.872 179.909 176.870 0.280 0.000 1.086 83 L CA 2.371 57.337 54.840 0.211 0.000 0.760 83 L CB -0.556 41.624 42.059 0.201 0.000 0.910 83 L HN 0.553 nan 8.230 nan 0.000 0.437 84 S N -2.140 113.654 115.700 0.156 0.000 2.406 84 S HA -0.124 4.352 4.470 0.009 0.000 0.228 84 S C 1.691 176.358 174.600 0.111 0.000 1.020 84 S CA 0.807 59.085 58.200 0.128 0.000 0.965 84 S CB -0.447 62.774 63.200 0.036 0.000 0.798 84 S HN 0.374 nan 8.310 nan 0.000 0.488 85 D N 1.864 122.329 120.400 0.109 0.000 2.097 85 D HA -0.051 4.594 4.640 0.009 0.000 0.195 85 D C 1.912 178.270 176.300 0.097 0.000 0.989 85 D CA 1.173 55.256 54.000 0.140 0.000 0.827 85 D CB -0.560 40.349 40.800 0.180 0.000 0.966 85 D HN 0.414 nan 8.370 nan 0.000 0.456 86 L N 0.186 121.466 121.223 0.094 0.000 2.083 86 L HA -0.170 4.175 4.340 0.009 0.000 0.209 86 L C 1.985 178.815 176.870 -0.065 0.000 1.083 86 L CA 1.895 56.745 54.840 0.017 0.000 0.752 86 L CB -0.456 41.597 42.059 -0.009 0.000 0.899 86 L HN 0.043 nan 8.230 nan 0.000 0.433 87 H N -0.525 118.585 119.070 0.067 0.000 2.333 87 H HA 0.056 4.616 4.556 0.008 0.000 0.302 87 H C 2.245 177.490 175.328 -0.137 0.000 1.075 87 H CA 1.519 57.640 56.048 0.121 0.000 1.348 87 H CB -0.419 29.552 29.762 0.348 0.000 1.393 87 H HN 0.505 nan 8.280 nan 0.000 0.509 88 A N 0.658 123.384 122.820 -0.158 0.000 1.873 88 A HA -0.236 4.089 4.320 0.009 0.000 0.218 88 A C 1.569 178.758 177.584 -0.658 0.000 1.193 88 A CA 2.161 53.772 52.037 -0.709 0.000 0.629 88 A CB -0.416 18.143 19.000 -0.734 0.000 0.826 88 A HN 0.514 nan 8.150 nan 0.000 0.447 89 H N -2.699 116.291 119.070 -0.133 0.000 2.750 89 H HA 0.180 4.742 4.556 0.009 0.000 0.263 89 H C 1.778 177.050 175.328 -0.092 0.000 0.964 89 H CA 1.387 57.373 56.048 -0.103 0.000 1.205 89 H CB 0.509 30.237 29.762 -0.058 0.000 1.454 89 H HN 0.521 nan 8.280 nan 0.000 0.503 90 K N 0.999 121.392 120.400 -0.012 0.000 2.378 90 K HA 0.190 4.515 4.320 0.009 0.000 0.222 90 K C 1.961 178.519 176.600 -0.070 0.000 1.178 90 K CA 0.259 56.525 56.287 -0.036 0.000 0.827 90 K CB -0.309 32.172 32.500 -0.033 0.000 1.412 90 K HN 0.014 nan 8.250 nan 0.000 0.443 91 L N 0.473 121.636 121.223 -0.100 0.000 2.027 91 L HA 0.091 4.437 4.340 0.009 0.000 0.206 91 L C 0.445 177.323 176.870 0.015 0.000 1.074 91 L CA 0.902 55.698 54.840 -0.074 0.000 0.745 91 L CB -0.338 41.631 42.059 -0.151 0.000 0.898 91 L HN 0.243 nan 8.230 nan 0.000 0.433 92 R N -0.636 119.853 120.500 -0.019 0.000 3.422 92 R HA -0.122 4.223 4.340 0.009 0.000 0.267 92 R C -0.730 175.709 176.300 0.233 0.000 1.074 92 R CA 0.094 56.172 56.100 -0.037 0.000 0.718 92 R CB -2.263 27.996 30.300 -0.067 0.000 1.157 92 R HN 0.075 nan 8.270 nan 0.000 0.440 93 V N 1.127 121.195 119.914 0.256 0.000 2.540 93 V HA -0.037 4.088 4.120 0.009 0.000 0.297 93 V C 1.310 177.595 176.094 0.319 0.000 1.024 93 V CA 0.031 62.305 62.300 -0.044 0.000 1.105 93 V CB 0.854 32.522 31.823 -0.258 0.000 0.938 93 V HN 0.293 nan 8.190 nan 0.000 0.482 94 D N 6.642 127.222 120.400 0.301 0.000 2.533 94 D HA -0.018 4.627 4.640 0.009 0.000 0.236 94 D C -1.451 174.999 176.300 0.250 0.000 1.137 94 D CA -0.980 53.202 54.000 0.304 0.000 0.867 94 D CB 1.620 42.588 40.800 0.281 0.000 1.170 94 D HN 0.278 nan 8.370 nan 0.000 0.474 95 P HA -0.193 nan 4.420 nan 0.000 0.218 95 P C 1.548 178.927 177.300 0.131 0.000 1.152 95 P CA 0.703 63.842 63.100 0.065 0.000 0.857 95 P CB 0.221 31.840 31.700 -0.134 0.000 0.787 96 V N -0.594 119.368 119.914 0.079 0.000 2.453 96 V HA -0.286 3.839 4.120 0.009 0.000 0.252 96 V C 1.741 177.836 176.094 0.002 0.000 1.068 96 V CA 2.231 64.550 62.300 0.032 0.000 1.070 96 V CB -1.546 30.293 31.823 0.025 0.000 0.664 96 V HN 0.210 nan 8.190 nan 0.000 0.461 97 N N -0.394 118.305 118.700 -0.001 0.000 2.396 97 N HA -0.040 4.705 4.740 0.009 0.000 0.180 97 N C 1.539 176.920 175.510 -0.214 0.000 1.028 97 N CA 0.858 53.828 53.050 -0.134 0.000 0.893 97 N CB -0.281 38.070 38.487 -0.226 0.000 0.967 97 N HN 0.429 nan 8.380 nan 0.000 0.440 98 F N 1.797 121.663 119.950 -0.139 0.000 2.216 98 F HA -0.139 4.393 4.527 0.009 0.000 0.300 98 F C 2.076 177.802 175.800 -0.124 0.000 1.085 98 F CA 0.977 58.892 58.000 -0.142 0.000 1.326 98 F CB -0.165 38.725 39.000 -0.183 0.000 1.027 98 F HN 0.120 nan 8.300 nan 0.000 0.497 99 K N 0.258 120.675 120.400 0.028 0.000 2.167 99 K HA -0.020 4.305 4.320 0.009 0.000 0.203 99 K C 1.840 178.382 176.600 -0.097 0.000 1.052 99 K CA 1.122 57.392 56.287 -0.028 0.000 0.956 99 K CB -0.618 31.856 32.500 -0.044 0.000 0.735 99 K HN 0.293 nan 8.250 nan 0.000 0.451 100 L N 1.324 122.418 121.223 -0.216 0.000 2.017 100 L HA -0.133 4.212 4.340 0.009 0.000 0.208 100 L C 2.623 179.430 176.870 -0.105 0.000 1.073 100 L CA 1.040 55.654 54.840 -0.376 0.000 0.745 100 L CB -0.613 41.109 42.059 -0.562 0.000 0.894 100 L HN 0.202 nan 8.230 nan 0.000 0.432 101 L N -0.565 120.600 121.223 -0.097 0.000 2.005 101 L HA -0.178 4.167 4.340 0.009 0.000 0.207 101 L C 2.756 179.623 176.870 -0.004 0.000 1.072 101 L CA 1.473 56.273 54.840 -0.067 0.000 0.744 101 L CB -0.158 41.825 42.059 -0.127 0.000 0.895 101 L HN 0.268 nan 8.230 nan 0.000 0.433 102 S N -1.106 114.603 115.700 0.016 0.000 2.374 102 S HA -0.297 4.178 4.470 0.009 0.000 0.227 102 S C 1.834 176.493 174.600 0.099 0.000 1.037 102 S CA 1.530 59.766 58.200 0.058 0.000 1.024 102 S CB -0.677 62.560 63.200 0.061 0.000 0.861 102 S HN 0.597 nan 8.310 nan 0.000 0.456 103 H N 0.172 119.256 119.070 0.024 0.000 2.353 103 H HA -0.102 4.459 4.556 0.009 0.000 0.300 103 H C 2.048 177.421 175.328 0.075 0.000 1.090 103 H CA 1.742 57.829 56.048 0.066 0.000 1.327 103 H CB -0.343 29.461 29.762 0.069 0.000 1.383 103 H HN 0.415 nan 8.280 nan 0.000 0.508 104 C N 0.792 120.064 119.300 -0.046 0.000 2.440 104 C HA -0.102 4.363 4.460 0.009 0.000 0.278 104 C C 2.931 177.862 174.990 -0.099 0.000 1.295 104 C CA 0.119 59.076 59.018 -0.102 0.000 1.738 104 C CB -1.069 26.674 27.740 0.006 0.000 1.987 104 C HN 0.481 nan 8.230 nan 0.000 0.492 105 L N 0.223 121.428 121.223 -0.029 0.000 1.997 105 L HA -0.166 4.180 4.340 0.009 0.000 0.216 105 L C 2.361 179.215 176.870 -0.026 0.000 1.074 105 L CA 1.771 56.625 54.840 0.023 0.000 0.763 105 L CB -1.407 40.712 42.059 0.101 0.000 0.890 105 L HN 0.214 nan 8.230 nan 0.000 0.434 106 L N -1.546 119.648 121.223 -0.048 0.000 2.056 106 L HA -0.147 4.198 4.340 0.009 0.000 0.207 106 L C 2.471 179.139 176.870 -0.336 0.000 1.078 106 L CA 1.185 55.975 54.840 -0.082 0.000 0.749 106 L CB -0.639 41.441 42.059 0.034 0.000 0.901 106 L HN 0.019 nan 8.230 nan 0.000 0.433 107 V N -1.220 118.487 119.914 -0.346 0.000 2.358 107 V HA -0.287 3.838 4.120 0.009 0.000 0.246 107 V C 2.419 178.304 176.094 -0.348 0.000 1.047 107 V CA 2.096 64.169 62.300 -0.377 0.000 1.035 107 V CB -0.777 30.831 31.823 -0.359 0.000 0.658 107 V HN 0.475 nan 8.190 nan 0.000 0.452 108 T N 0.446 114.851 114.554 -0.247 0.000 2.684 108 T HA -0.171 4.185 4.350 0.009 0.000 0.267 108 T C 1.820 176.348 174.700 -0.286 0.000 1.036 108 T CA 1.480 63.468 62.100 -0.186 0.000 1.148 108 T CB -0.290 68.525 68.868 -0.089 0.000 0.863 108 T HN 0.146 nan 8.240 nan 0.000 0.436 109 L N 0.858 121.882 121.223 -0.332 0.000 2.156 109 L HA 0.228 4.573 4.340 0.009 0.000 0.208 109 L C 2.742 179.283 176.870 -0.548 0.000 1.095 109 L CA 1.102 55.730 54.840 -0.353 0.000 0.770 109 L CB -1.412 40.568 42.059 -0.132 0.000 0.914 109 L HN 0.223 nan 8.230 nan 0.000 0.439 110 A N -0.509 121.738 122.820 -0.955 0.000 1.902 110 A HA -0.122 4.203 4.320 0.009 0.000 0.217 110 A C 2.395 179.651 177.584 -0.547 0.000 1.181 110 A CA 1.620 52.975 52.037 -1.137 0.000 0.623 110 A CB -0.768 17.405 19.000 -1.380 0.000 0.818 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 A N -2.273 120.253 122.820 -0.490 0.000 2.168 111 A HA -0.062 4.263 4.320 0.009 0.000 0.215 111 A C 1.895 179.123 177.584 -0.594 0.000 1.152 111 A CA 1.421 53.170 52.037 -0.480 0.000 0.716 111 A CB -0.530 18.174 19.000 -0.494 0.000 0.794 111 A HN 0.671 nan 8.150 nan 0.000 0.465 112 H N -1.922 116.913 119.070 -0.392 0.000 2.657 112 H HA 0.327 4.888 4.556 0.008 0.000 0.262 112 H C -0.063 175.114 175.328 -0.252 0.000 0.965 112 H CA 0.331 56.141 56.048 -0.396 0.000 1.184 112 H CB 0.431 29.688 29.762 -0.843 0.000 1.443 112 H HN 0.297 nan 8.280 nan 0.000 0.462 113 L N 2.765 123.914 121.223 -0.123 0.000 2.709 113 L HA 0.219 4.564 4.340 0.009 0.000 0.236 113 L C -1.891 174.987 176.870 0.012 0.000 1.266 113 L CA -1.426 53.398 54.840 -0.027 0.000 0.987 113 L CB 1.627 43.701 42.059 0.025 0.000 1.306 113 L HN -0.027 nan 8.230 nan 0.000 0.467 114 P HA -0.131 nan 4.420 nan 0.000 0.215 114 P C 1.516 178.860 177.300 0.072 0.000 1.157 114 P CA 1.083 64.191 63.100 0.014 0.000 0.863 114 P CB 0.419 32.107 31.700 -0.020 0.000 0.787 115 A N -0.402 122.448 122.820 0.049 0.000 1.968 115 A HA -0.141 4.184 4.320 0.009 0.000 0.217 115 A C 1.963 179.587 177.584 0.067 0.000 1.169 115 A CA 1.453 53.520 52.037 0.050 0.000 0.638 115 A CB -1.012 18.005 19.000 0.029 0.000 0.812 115 A HN 0.097 nan 8.150 nan 0.000 0.446 116 E N -1.310 118.942 120.200 0.086 0.000 2.299 116 E HA 0.072 4.427 4.350 0.009 0.000 0.193 116 E C 0.352 177.035 176.600 0.139 0.000 0.998 116 E CA 0.069 56.525 56.400 0.094 0.000 0.851 116 E CB -0.165 29.590 29.700 0.090 0.000 0.795 116 E HN 0.525 nan 8.360 nan 0.000 0.492 117 F N 2.082 122.034 119.950 0.002 0.000 2.668 117 F HA 0.115 4.647 4.527 0.009 0.000 0.365 117 F C 0.214 176.032 175.800 0.031 0.000 1.165 117 F CA 0.129 58.130 58.000 0.002 0.000 1.344 117 F CB -0.532 38.443 39.000 -0.042 0.000 1.658 117 F HN -0.273 nan 8.300 nan 0.000 0.620 118 T N 3.300 117.782 114.554 -0.120 0.000 2.860 118 T HA 0.066 4.422 4.350 0.009 0.000 0.299 118 T C -1.130 173.444 174.700 -0.209 0.000 1.045 118 T CA -1.016 61.017 62.100 -0.112 0.000 1.071 118 T CB 1.308 70.146 68.868 -0.050 0.000 0.985 118 T HN 0.154 nan 8.240 nan 0.000 0.537 119 P HA -0.159 nan 4.420 nan 0.000 0.216 119 P C 1.143 178.367 177.300 -0.128 0.000 1.154 119 P CA 1.320 64.350 63.100 -0.118 0.000 0.865 119 P CB 0.022 31.677 31.700 -0.076 0.000 0.789 120 A N -1.144 121.619 122.820 -0.094 0.000 1.930 120 A HA -0.103 4.222 4.320 0.009 0.000 0.217 120 A C 2.335 179.880 177.584 -0.064 0.000 1.175 120 A CA 1.526 53.522 52.037 -0.068 0.000 0.627 120 A CB -1.428 17.545 19.000 -0.045 0.000 0.815 120 A HN 0.073 nan 8.150 nan 0.000 0.443 121 V N -0.956 118.903 119.914 -0.092 0.000 2.649 121 V HA -0.185 3.940 4.120 0.009 0.000 0.248 121 V C 2.264 178.314 176.094 -0.073 0.000 1.054 121 V CA 1.851 64.113 62.300 -0.063 0.000 1.073 121 V CB -0.890 30.907 31.823 -0.045 0.000 0.699 121 V HN 0.840 nan 8.190 nan 0.000 0.463 122 H N 0.580 119.401 119.070 -0.414 0.000 2.265 122 H HA -0.253 4.308 4.556 0.008 0.000 0.295 122 H C 2.291 177.540 175.328 -0.132 0.000 1.084 122 H CA 1.810 57.573 56.048 -0.476 0.000 1.261 122 H CB 0.036 29.386 29.762 -0.687 0.000 1.360 122 H HN 0.408 nan 8.280 nan 0.000 0.487 123 A N 0.006 122.816 122.820 -0.017 0.000 1.892 123 A HA -0.232 4.093 4.320 0.009 0.000 0.218 123 A C 2.613 180.228 177.584 0.051 0.000 1.188 123 A CA 2.144 54.165 52.037 -0.026 0.000 0.631 123 A CB -0.978 17.980 19.000 -0.071 0.000 0.822 123 A HN 0.516 nan 8.150 nan 0.000 0.447 124 S N -0.526 115.203 115.700 0.049 0.000 2.355 124 S HA -0.053 4.422 4.470 0.009 0.000 0.222 124 S C 1.876 176.559 174.600 0.139 0.000 1.031 124 S CA 1.348 59.590 58.200 0.070 0.000 0.993 124 S CB -0.435 62.785 63.200 0.034 0.000 0.859 124 S HN 0.491 nan 8.310 nan 0.000 0.453 125 L N 1.094 122.411 121.223 0.158 0.000 2.017 125 L HA -0.187 4.158 4.340 0.009 0.000 0.208 125 L C 2.365 179.401 176.870 0.278 0.000 1.073 125 L CA 1.583 56.569 54.840 0.244 0.000 0.745 125 L CB -0.578 41.638 42.059 0.261 0.000 0.894 125 L HN 0.292 nan 8.230 nan 0.000 0.432 126 D N 0.142 120.688 120.400 0.244 0.000 2.106 126 D HA -0.235 4.411 4.640 0.009 0.000 0.191 126 D C 2.128 178.506 176.300 0.130 0.000 0.997 126 D CA 1.580 55.699 54.000 0.199 0.000 0.834 126 D CB 0.119 41.040 40.800 0.201 0.000 0.956 126 D HN 0.125 nan 8.370 nan 0.000 0.448 127 K N -1.042 119.429 120.400 0.117 0.000 2.211 127 K HA -0.102 4.223 4.320 0.009 0.000 0.203 127 K C 1.975 178.626 176.600 0.085 0.000 1.050 127 K CA 0.682 57.014 56.287 0.075 0.000 0.945 127 K CB -0.238 32.301 32.500 0.064 0.000 0.732 127 K HN 0.230 nan 8.250 nan 0.000 0.451 128 F N 1.593 121.542 119.950 -0.002 0.000 2.128 128 F HA -0.082 4.450 4.527 0.009 0.000 0.295 128 F C 1.630 177.406 175.800 -0.039 0.000 1.100 128 F CA 1.186 59.168 58.000 -0.029 0.000 1.260 128 F CB -0.167 38.812 39.000 -0.034 0.000 1.009 128 F HN -0.146 nan 8.300 nan 0.000 0.476 129 L N -0.028 121.124 121.223 -0.119 0.000 2.141 129 L HA -0.125 4.220 4.340 0.009 0.000 0.209 129 L C 2.767 179.527 176.870 -0.184 0.000 1.094 129 L CA 0.966 55.682 54.840 -0.207 0.000 0.763 129 L CB -1.139 40.929 42.059 0.015 0.000 0.908 129 L HN 0.265 nan 8.230 nan 0.000 0.437 130 A N -0.400 122.354 122.820 -0.110 0.000 1.933 130 A HA -0.178 4.147 4.320 0.009 0.000 0.218 130 A C 2.489 179.967 177.584 -0.177 0.000 1.175 130 A CA 2.093 54.064 52.037 -0.111 0.000 0.628 130 A CB -0.475 18.487 19.000 -0.063 0.000 0.814 130 A HN 0.399 nan 8.150 nan 0.000 0.444 131 S N -0.498 115.076 115.700 -0.211 0.000 2.387 131 S HA -0.071 4.404 4.470 0.009 0.000 0.226 131 S C 1.829 176.251 174.600 -0.297 0.000 1.026 131 S CA 1.171 59.240 58.200 -0.217 0.000 0.972 131 S CB -0.355 62.745 63.200 -0.168 0.000 0.814 131 S HN 0.320 nan 8.310 nan 0.000 0.477 132 V N 1.868 121.519 119.914 -0.438 0.000 2.343 132 V HA -0.150 3.975 4.120 0.009 0.000 0.247 132 V C 2.469 178.377 176.094 -0.311 0.000 1.051 132 V CA 1.786 63.841 62.300 -0.407 0.000 1.036 132 V CB -0.895 30.608 31.823 -0.534 0.000 0.654 132 V HN 0.425 nan 8.190 nan 0.000 0.451 133 S N -0.285 115.245 115.700 -0.283 0.000 2.370 133 S HA -0.223 4.252 4.470 0.009 0.000 0.226 133 S C 2.086 176.380 174.600 -0.509 0.000 1.033 133 S CA 2.078 60.063 58.200 -0.359 0.000 1.011 133 S CB -0.430 62.655 63.200 -0.191 0.000 0.852 133 S HN 0.689 nan 8.310 nan 0.000 0.457 134 T N 1.776 116.120 114.554 -0.349 0.000 2.788 134 T HA -0.036 4.319 4.350 0.009 0.000 0.268 134 T C 1.888 176.406 174.700 -0.304 0.000 1.044 134 T CA 1.067 62.978 62.100 -0.314 0.000 1.139 134 T CB -0.292 68.448 68.868 -0.213 0.000 0.867 134 T HN 0.186 nan 8.240 nan 0.000 0.454 135 V N 1.589 121.342 119.914 -0.267 0.000 2.323 135 V HA -0.050 4.075 4.120 0.009 0.000 0.244 135 V C 2.467 178.425 176.094 -0.227 0.000 1.041 135 V CA 1.248 63.428 62.300 -0.200 0.000 1.025 135 V CB -0.655 31.078 31.823 -0.151 0.000 0.656 135 V HN 0.454 nan 8.190 nan 0.000 0.451 136 L N -0.291 120.740 121.223 -0.320 0.000 2.263 136 L HA -0.195 4.151 4.340 0.009 0.000 0.216 136 L C 2.125 178.741 176.870 -0.423 0.000 1.111 136 L CA 1.802 56.423 54.840 -0.366 0.000 0.773 136 L CB -0.591 41.157 42.059 -0.517 0.000 0.906 136 L HN 0.374 nan 8.230 nan 0.000 0.439 137 T N -2.675 111.521 114.554 -0.598 0.000 3.043 137 T HA 0.042 4.398 4.350 0.009 0.000 0.272 137 T C 1.745 176.176 174.700 -0.448 0.000 0.990 137 T CA 0.218 61.776 62.100 -0.905 0.000 0.897 137 T CB 0.436 68.616 68.868 -1.146 0.000 1.111 137 T HN 0.087 nan 8.240 nan 0.000 0.529 138 S N 1.367 116.918 115.700 -0.247 0.000 2.387 138 S HA -0.073 4.402 4.470 0.009 0.000 0.230 138 S C 1.546 176.132 174.600 -0.022 0.000 1.035 138 S CA 1.446 59.573 58.200 -0.122 0.000 1.014 138 S CB -0.007 63.139 63.200 -0.090 0.000 0.836 138 S HN 0.460 nan 8.310 nan 0.000 0.466 139 K N -0.919 119.513 120.400 0.053 0.000 2.414 139 K HA 0.214 4.539 4.320 0.009 0.000 0.204 139 K C 0.568 177.214 176.600 0.076 0.000 1.026 139 K CA -0.200 56.119 56.287 0.053 0.000 1.108 139 K CB 0.207 32.720 32.500 0.021 0.000 0.855 139 K HN 0.255 nan 8.250 nan 0.000 0.517 140 Y N 1.904 122.130 120.300 -0.123 0.000 2.333 140 Y HA -0.170 4.384 4.550 0.007 0.000 0.290 140 Y C 0.846 176.718 175.900 -0.047 0.000 1.144 140 Y CA 0.893 58.931 58.100 -0.105 0.000 1.228 140 Y CB 0.060 38.470 38.460 -0.083 0.000 0.985 140 Y HN 0.112 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.575 120.500 0.125 0.000 2.786 141 R HA 0.000 4.345 4.340 0.009 0.000 0.208 141 R CA 0.000 56.148 56.100 0.079 0.000 0.921 141 R CB 0.000 30.344 30.300 0.074 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535