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 1lss_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYIIIAGIGR VGYTLAKSLS EKGHDIVLID IDKDICKKAS AEIDALVING DATA SEQUENCE DCTKIKTLED AGIEDADMYI AVTGKEEVNL MSSLLAKSYG INKTIARISE DATA SEQUENCE IEYKDVFERL GVDVVVSPEL IAANYIEKLI ER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 Y N -0.061 120.267 120.300 0.046 0.000 2.974 2 Y HA 0.905 5.455 4.550 -0.000 0.000 0.310 2 Y C -0.839 175.081 175.900 0.033 0.000 1.526 2 Y CA -2.121 56.007 58.100 0.046 0.000 1.087 2 Y CB 0.547 39.034 38.460 0.045 0.000 1.404 2 Y HN -0.026 nan 8.280 nan 0.000 0.491 3 I N 2.094 122.912 120.570 0.412 0.000 2.509 3 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 3 I C -1.007 175.217 176.117 0.179 0.000 1.020 3 I CA -0.802 60.630 61.300 0.218 0.000 1.088 3 I CB 2.142 40.162 38.000 0.033 0.000 1.267 3 I HN 0.441 nan 8.210 nan 0.000 0.430 4 I N 6.286 126.951 120.570 0.158 0.000 2.377 4 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 4 I C -0.550 175.498 176.117 -0.114 0.000 0.987 4 I CA -0.542 60.811 61.300 0.089 0.000 1.185 4 I CB 1.779 39.943 38.000 0.273 0.000 1.341 4 I HN 0.351 nan 8.210 nan 0.000 0.455 5 I N 5.481 125.978 120.570 -0.123 0.000 2.418 5 I HA 0.525 4.694 4.170 -0.000 0.000 0.287 5 I C -0.095 175.929 176.117 -0.155 0.000 1.008 5 I CA -0.522 60.666 61.300 -0.188 0.000 1.104 5 I CB 1.890 39.817 38.000 -0.122 0.000 1.264 5 I HN 0.584 nan 8.210 nan 0.000 0.438 6 A N 4.732 127.418 122.820 -0.225 0.000 2.288 6 A HA 0.811 5.131 4.320 -0.000 0.000 0.320 6 A C 0.350 177.899 177.584 -0.058 0.000 1.217 6 A CA -0.263 51.715 52.037 -0.097 0.000 0.840 6 A CB 0.920 19.890 19.000 -0.050 0.000 1.179 6 A HN 1.127 nan 8.150 nan 0.000 0.504 7 G N 1.898 110.689 108.800 -0.014 0.000 2.780 7 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.364 7 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.364 7 G C -0.431 174.474 174.900 0.009 0.000 1.045 7 G CA -0.315 44.785 45.100 0.000 0.000 1.202 7 G HN 0.927 nan 8.290 nan 0.000 0.534 8 I N 2.575 123.163 120.570 0.030 0.000 2.320 8 I HA 0.413 4.583 4.170 -0.000 0.000 0.283 8 I C 1.450 177.617 176.117 0.084 0.000 1.086 8 I CA 0.504 61.847 61.300 0.072 0.000 1.539 8 I CB -0.047 38.009 38.000 0.094 0.000 1.504 8 I HN 0.501 nan 8.210 nan 0.000 0.661 9 G N 1.506 110.343 108.800 0.061 0.000 2.990 9 G HA2 0.329 4.288 3.960 -0.000 0.000 0.208 9 G HA3 0.329 4.288 3.960 -0.000 0.000 0.208 9 G C 0.858 175.795 174.900 0.063 0.000 1.334 9 G CA -0.545 44.578 45.100 0.039 0.000 1.024 9 G HN 0.310 nan 8.290 nan 0.000 0.574 10 R N -1.213 119.304 120.500 0.028 0.000 2.133 10 R HA -0.133 4.207 4.340 -0.000 0.000 0.247 10 R C 2.305 178.631 176.300 0.043 0.000 1.151 10 R CA 1.461 57.580 56.100 0.033 0.000 0.971 10 R CB -0.596 29.706 30.300 0.002 0.000 0.866 10 R HN 0.248 nan 8.270 nan 0.000 0.447 11 V N -0.421 119.507 119.914 0.023 0.000 2.374 11 V HA -0.023 4.096 4.120 -0.000 0.000 0.241 11 V C 2.425 178.525 176.094 0.010 0.000 1.034 11 V CA 1.864 64.168 62.300 0.006 0.000 1.037 11 V CB -0.793 31.023 31.823 -0.012 0.000 0.682 11 V HN 0.470 nan 8.190 nan 0.000 0.463 12 G N -1.077 107.733 108.800 0.017 0.000 2.459 12 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 12 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 12 G C 1.581 176.491 174.900 0.018 0.000 1.183 12 G CA 1.356 46.459 45.100 0.005 0.000 0.776 12 G HN 0.501 nan 8.290 nan 0.000 0.552 13 Y N 2.003 122.284 120.300 -0.032 0.000 2.081 13 Y HA -0.223 4.327 4.550 -0.000 0.000 0.280 13 Y C 3.184 179.069 175.900 -0.025 0.000 1.163 13 Y CA 2.548 60.632 58.100 -0.027 0.000 1.135 13 Y CB -0.647 37.799 38.460 -0.023 0.000 0.970 13 Y HN 0.220 nan 8.280 nan 0.000 0.498 14 T N 1.237 115.805 114.554 0.024 0.000 2.684 14 T HA -0.247 4.102 4.350 -0.000 0.000 0.267 14 T C 1.805 176.436 174.700 -0.115 0.000 1.036 14 T CA 1.666 63.739 62.100 -0.046 0.000 1.148 14 T CB -0.814 68.075 68.868 0.034 0.000 0.863 14 T HN 0.366 nan 8.240 nan 0.000 0.436 15 L N 1.405 122.578 121.223 -0.084 0.000 2.046 15 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 15 L C 2.583 179.383 176.870 -0.116 0.000 1.077 15 L CA 1.947 56.737 54.840 -0.085 0.000 0.747 15 L CB -1.052 40.965 42.059 -0.070 0.000 0.896 15 L HN 0.222 nan 8.230 nan 0.000 0.432 16 A N -0.423 122.302 122.820 -0.159 0.000 1.858 16 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 16 A C 2.372 179.833 177.584 -0.206 0.000 1.190 16 A CA 1.999 53.931 52.037 -0.174 0.000 0.617 16 A CB -0.708 18.176 19.000 -0.193 0.000 0.827 16 A HN 0.448 nan 8.150 nan 0.000 0.443 17 K N 0.016 120.213 120.400 -0.338 0.000 2.020 17 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 17 K C 2.368 178.881 176.600 -0.144 0.000 1.050 17 K CA 1.958 58.067 56.287 -0.297 0.000 0.929 17 K CB -0.601 31.657 32.500 -0.403 0.000 0.714 17 K HN 0.366 nan 8.250 nan 0.000 0.443 18 S N -0.421 115.210 115.700 -0.115 0.000 2.382 18 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 18 S C 1.794 176.385 174.600 -0.015 0.000 1.027 18 S CA 1.250 59.419 58.200 -0.052 0.000 0.991 18 S CB -0.224 62.952 63.200 -0.040 0.000 0.823 18 S HN 0.346 nan 8.310 nan 0.000 0.469 19 L N 0.482 121.694 121.223 -0.020 0.000 2.131 19 L HA 0.018 4.357 4.340 -0.000 0.000 0.206 19 L C 2.774 179.690 176.870 0.077 0.000 1.087 19 L CA 1.128 55.998 54.840 0.051 0.000 0.767 19 L CB -0.575 41.472 42.059 -0.020 0.000 0.917 19 L HN 0.356 nan 8.230 nan 0.000 0.441 20 S N 0.113 115.812 115.700 -0.001 0.000 2.368 20 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 20 S C 1.785 176.381 174.600 -0.006 0.000 1.030 20 S CA 1.565 59.760 58.200 -0.009 0.000 0.999 20 S CB -0.065 63.103 63.200 -0.053 0.000 0.844 20 S HN 0.464 nan 8.310 nan 0.000 0.459 21 E N 0.240 120.431 120.200 -0.015 0.000 2.152 21 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 21 E C 1.706 178.297 176.600 -0.015 0.000 0.983 21 E CA 0.635 57.025 56.400 -0.017 0.000 0.818 21 E CB -0.009 29.679 29.700 -0.020 0.000 0.758 21 E HN 0.275 nan 8.360 nan 0.000 0.467 22 K N 0.053 120.456 120.400 0.005 0.000 2.574 22 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 22 K C 0.979 177.506 176.600 -0.122 0.000 1.035 22 K CA 0.786 57.063 56.287 -0.017 0.000 0.982 22 K CB 0.105 32.647 32.500 0.070 0.000 0.795 22 K HN 0.326 nan 8.250 nan 0.000 0.491 23 G N 1.799 110.543 108.800 -0.095 0.000 2.142 23 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.225 23 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.225 23 G C -0.310 174.479 174.900 -0.185 0.000 1.015 23 G CA -0.240 44.779 45.100 -0.134 0.000 0.716 23 G HN 0.380 nan 8.290 nan 0.000 0.508 24 H N 0.548 119.613 119.070 -0.008 0.000 2.472 24 H HA 0.346 4.902 4.556 -0.000 0.000 0.335 24 H C -0.517 174.808 175.328 -0.005 0.000 1.136 24 H CA -0.501 55.549 56.048 0.002 0.000 1.264 24 H CB 1.281 31.044 29.762 0.001 0.000 1.486 24 H HN 0.176 nan 8.280 nan 0.000 0.517 25 D N 3.689 124.187 120.400 0.164 0.000 2.393 25 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 25 D C 0.657 176.963 176.300 0.010 0.000 1.192 25 D CA -0.036 54.002 54.000 0.064 0.000 0.882 25 D CB 0.554 41.416 40.800 0.103 0.000 1.038 25 D HN 0.424 nan 8.370 nan 0.000 0.499 26 I N -0.964 119.570 120.570 -0.059 0.000 2.740 26 I HA 0.659 4.829 4.170 -0.000 0.000 0.303 26 I C -0.842 175.170 176.117 -0.175 0.000 1.044 26 I CA -1.139 60.103 61.300 -0.097 0.000 1.064 26 I CB 2.441 40.408 38.000 -0.054 0.000 1.249 26 I HN -0.008 nan 8.210 nan 0.000 0.433 27 V N 6.602 126.411 119.914 -0.175 0.000 2.531 27 V HA 0.573 4.693 4.120 -0.000 0.000 0.301 27 V C -0.836 175.217 176.094 -0.068 0.000 1.034 27 V CA -0.501 61.706 62.300 -0.153 0.000 0.865 27 V CB 1.831 33.526 31.823 -0.213 0.000 0.995 27 V HN 0.747 nan 8.190 nan 0.000 0.424 28 L N 7.118 128.312 121.223 -0.049 0.000 2.322 28 L HA 0.655 4.995 4.340 -0.000 0.000 0.279 28 L C -0.582 176.288 176.870 -0.000 0.000 1.036 28 L CA -0.618 54.206 54.840 -0.026 0.000 0.807 28 L CB 1.850 43.897 42.059 -0.020 0.000 1.226 28 L HN 0.511 nan 8.230 nan 0.000 0.433 29 I N 1.975 122.551 120.570 0.009 0.000 2.466 29 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 29 I C -1.000 175.132 176.117 0.025 0.000 1.026 29 I CA -0.336 60.982 61.300 0.030 0.000 1.078 29 I CB 2.181 40.219 38.000 0.063 0.000 1.249 29 I HN 0.582 nan 8.210 nan 0.000 0.429 30 D N 4.650 125.066 120.400 0.027 0.000 2.927 30 D HA 0.211 4.851 4.640 -0.000 0.000 0.219 30 D C 0.000 176.314 176.300 0.023 0.000 1.248 30 D CA -0.462 53.553 54.000 0.025 0.000 0.861 30 D CB 3.055 43.870 40.800 0.024 0.000 1.677 30 D HN 0.440 nan 8.370 nan 0.000 0.511 31 I N 1.857 122.440 120.570 0.022 0.000 3.111 31 I HA 0.001 4.171 4.170 -0.000 0.000 0.272 31 I C 0.337 176.462 176.117 0.014 0.000 1.268 31 I CA 0.759 62.070 61.300 0.019 0.000 1.467 31 I CB -0.053 37.959 38.000 0.019 0.000 1.087 31 I HN 0.269 nan 8.210 nan 0.000 0.467 32 D N 0.421 120.828 120.400 0.012 0.000 2.317 32 D HA 0.204 4.843 4.640 -0.000 0.000 0.234 32 D C 1.254 177.558 176.300 0.007 0.000 1.112 32 D CA 0.371 54.375 54.000 0.007 0.000 0.840 32 D CB 1.695 42.497 40.800 0.003 0.000 1.078 32 D HN 0.203 nan 8.370 nan 0.000 0.486 33 K N 3.615 124.018 120.400 0.006 0.000 2.063 33 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 33 K C 1.333 177.935 176.600 0.003 0.000 1.048 33 K CA 1.597 57.888 56.287 0.005 0.000 0.928 33 K CB -0.533 31.969 32.500 0.004 0.000 0.713 33 K HN 0.548 nan 8.250 nan 0.000 0.442 34 D N 0.104 120.503 120.400 -0.001 0.000 2.219 34 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 34 D C 1.866 178.161 176.300 -0.008 0.000 0.970 34 D CA 1.153 55.150 54.000 -0.006 0.000 0.851 34 D CB -0.023 40.771 40.800 -0.011 0.000 0.943 34 D HN 0.541 nan 8.370 nan 0.000 0.488 35 I N 0.474 121.041 120.570 -0.006 0.000 2.500 35 I HA -0.183 3.986 4.170 -0.000 0.000 0.252 35 I C 2.301 178.427 176.117 0.015 0.000 1.142 35 I CA 0.341 61.639 61.300 -0.005 0.000 1.451 35 I CB -0.026 37.974 38.000 -0.001 0.000 1.093 35 I HN 0.029 nan 8.210 nan 0.000 0.430 36 C N 0.939 120.249 119.300 0.017 0.000 2.440 36 C HA -0.095 4.365 4.460 -0.000 0.000 0.278 36 C C 2.727 177.731 174.990 0.022 0.000 1.295 36 C CA 0.626 59.658 59.018 0.023 0.000 1.738 36 C CB -0.823 26.927 27.740 0.017 0.000 1.987 36 C HN 0.421 nan 8.230 nan 0.000 0.492 37 K N 1.196 121.604 120.400 0.014 0.000 2.002 37 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 37 K C 2.182 178.792 176.600 0.018 0.000 1.048 37 K CA 1.345 57.639 56.287 0.012 0.000 0.930 37 K CB -0.299 32.203 32.500 0.004 0.000 0.714 37 K HN 0.455 nan 8.250 nan 0.000 0.438 38 K N 0.975 121.382 120.400 0.012 0.000 2.001 38 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 38 K C 2.235 178.874 176.600 0.066 0.000 1.050 38 K CA 1.599 57.894 56.287 0.013 0.000 0.934 38 K CB -0.229 32.251 32.500 -0.033 0.000 0.718 38 K HN 0.149 nan 8.250 nan 0.000 0.443 39 A N 1.130 124.009 122.820 0.100 0.000 1.892 39 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 39 A C 2.178 179.819 177.584 0.094 0.000 1.188 39 A CA 2.678 54.818 52.037 0.172 0.000 0.631 39 A CB -1.002 18.093 19.000 0.157 0.000 0.822 39 A HN 0.644 nan 8.150 nan 0.000 0.447 40 S N -0.056 115.676 115.700 0.052 0.000 2.399 40 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 40 S C 1.958 176.574 174.600 0.027 0.000 1.022 40 S CA 1.359 59.575 58.200 0.028 0.000 0.983 40 S CB -0.542 62.668 63.200 0.017 0.000 0.803 40 S HN 0.926 nan 8.310 nan 0.000 0.480 41 A N 1.728 124.569 122.820 0.035 0.000 1.975 41 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 41 A C 2.056 179.665 177.584 0.041 0.000 1.170 41 A CA 0.916 52.971 52.037 0.030 0.000 0.656 41 A CB -0.276 18.739 19.000 0.025 0.000 0.821 41 A HN 0.644 nan 8.150 nan 0.000 0.449 42 E N -0.918 119.325 120.200 0.071 0.000 2.400 42 E HA 0.238 4.588 4.350 -0.000 0.000 0.195 42 E C -0.370 176.264 176.600 0.057 0.000 1.012 42 E CA 0.150 56.605 56.400 0.092 0.000 0.875 42 E CB 0.308 30.121 29.700 0.188 0.000 0.859 42 E HN 0.570 nan 8.360 nan 0.000 0.498 43 I N 0.967 121.558 120.570 0.034 0.000 2.608 43 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 43 I C -0.788 175.317 176.117 -0.020 0.000 1.049 43 I CA -1.044 60.245 61.300 -0.019 0.000 1.063 43 I CB 2.096 40.056 38.000 -0.066 0.000 1.248 43 I HN -0.215 nan 8.210 nan 0.000 0.424 44 D N 5.272 125.655 120.400 -0.030 0.000 2.453 44 D HA 0.609 5.249 4.640 -0.000 0.000 0.223 44 D C -0.558 175.718 176.300 -0.039 0.000 1.183 44 D CA 0.244 54.228 54.000 -0.027 0.000 0.933 44 D CB 0.417 41.203 40.800 -0.023 0.000 1.038 44 D HN 0.733 nan 8.370 nan 0.000 0.513 45 A N 3.085 125.879 122.820 -0.043 0.000 2.567 45 A HA 0.369 4.689 4.320 -0.000 0.000 0.291 45 A C -1.826 175.723 177.584 -0.058 0.000 1.048 45 A CA -0.867 51.132 52.037 -0.063 0.000 0.661 45 A CB 0.751 19.709 19.000 -0.070 0.000 1.288 45 A HN 0.427 nan 8.150 nan 0.000 0.424 46 L N 1.561 122.735 121.223 -0.082 0.000 2.350 46 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 46 L C -0.958 175.884 176.870 -0.047 0.000 1.099 46 L CA -0.189 54.614 54.840 -0.063 0.000 0.808 46 L CB 1.204 43.215 42.059 -0.081 0.000 1.149 46 L HN 0.554 nan 8.230 nan 0.000 0.442 47 V N 5.798 125.698 119.914 -0.022 0.000 2.555 47 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 47 V C -0.259 175.835 176.094 0.001 0.000 1.038 47 V CA -0.591 61.704 62.300 -0.008 0.000 0.887 47 V CB 2.097 33.922 31.823 0.004 0.000 0.991 47 V HN 0.573 nan 8.190 nan 0.000 0.434 48 I N 3.784 124.359 120.570 0.009 0.000 2.436 48 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 48 I C 0.139 176.268 176.117 0.020 0.000 1.010 48 I CA -0.053 61.257 61.300 0.017 0.000 1.098 48 I CB 1.639 39.655 38.000 0.026 0.000 1.266 48 I HN 0.618 nan 8.210 nan 0.000 0.434 49 N N 4.862 123.572 118.700 0.018 0.000 2.420 49 N HA 0.685 5.425 4.740 -0.000 0.000 0.249 49 N C -0.315 175.206 175.510 0.019 0.000 1.033 49 N CA -0.054 53.006 53.050 0.017 0.000 0.944 49 N CB 0.689 39.184 38.487 0.014 0.000 1.113 49 N HN 0.872 nan 8.380 nan 0.000 0.502 50 G N 1.790 110.603 108.800 0.021 0.000 2.313 50 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.296 50 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.296 50 G C -1.939 172.976 174.900 0.025 0.000 1.356 50 G CA -0.782 44.330 45.100 0.021 0.000 0.833 50 G HN 0.492 nan 8.290 nan 0.000 0.552 51 D N 0.194 120.607 120.400 0.021 0.000 2.325 51 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 51 D C 1.848 178.164 176.300 0.026 0.000 1.196 51 D CA 0.034 54.048 54.000 0.023 0.000 0.866 51 D CB 0.803 41.612 40.800 0.015 0.000 1.101 51 D HN 0.736 nan 8.370 nan 0.000 0.476 52 C N 2.150 121.477 119.300 0.045 0.000 2.485 52 C HA 0.010 4.470 4.460 -0.000 0.000 0.283 52 C C 1.895 176.897 174.990 0.020 0.000 1.478 52 C CA 0.618 59.675 59.018 0.065 0.000 1.741 52 C CB -1.888 25.941 27.740 0.149 0.000 1.675 52 C HN 0.667 nan 8.230 nan 0.000 0.573 53 T N -3.372 111.184 114.554 0.004 0.000 3.057 53 T HA 0.144 4.494 4.350 -0.000 0.000 0.254 53 T C 0.526 175.195 174.700 -0.051 0.000 1.094 53 T CA 0.280 62.364 62.100 -0.027 0.000 1.088 53 T CB -0.138 68.724 68.868 -0.010 0.000 0.934 53 T HN 0.394 nan 8.240 nan 0.000 0.497 54 K N 1.652 122.031 120.400 -0.035 0.000 2.249 54 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 54 K C 1.192 177.758 176.600 -0.058 0.000 1.033 54 K CA -0.826 55.441 56.287 -0.034 0.000 0.946 54 K CB 0.939 33.433 32.500 -0.011 0.000 1.005 54 K HN -0.012 nan 8.250 nan 0.000 0.469 55 I N 2.807 123.344 120.570 -0.054 0.000 2.163 55 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 55 I C 2.183 178.292 176.117 -0.013 0.000 1.085 55 I CA 1.584 62.849 61.300 -0.058 0.000 1.347 55 I CB -0.712 37.300 38.000 0.020 0.000 1.044 55 I HN 0.613 nan 8.210 nan 0.000 0.408 56 K N 0.410 120.815 120.400 0.008 0.000 2.103 56 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 56 K C 1.804 178.416 176.600 0.019 0.000 1.048 56 K CA 1.597 57.897 56.287 0.022 0.000 0.930 56 K CB -1.528 30.984 32.500 0.021 0.000 0.716 56 K HN 0.227 nan 8.250 nan 0.000 0.444 57 T N 2.581 117.139 114.554 0.008 0.000 2.746 57 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 57 T C 2.073 176.785 174.700 0.021 0.000 1.039 57 T CA 1.218 63.328 62.100 0.017 0.000 1.142 57 T CB -0.190 68.687 68.868 0.016 0.000 0.866 57 T HN 0.131 nan 8.240 nan 0.000 0.444 58 L N 0.642 121.855 121.223 -0.017 0.000 2.083 58 L HA -0.083 4.256 4.340 -0.000 0.000 0.209 58 L C 2.706 179.592 176.870 0.027 0.000 1.083 58 L CA 1.385 56.205 54.840 -0.034 0.000 0.752 58 L CB -0.589 41.349 42.059 -0.202 0.000 0.899 58 L HN 0.353 nan 8.230 nan 0.000 0.433 59 E N 0.097 120.324 120.200 0.044 0.000 2.077 59 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 59 E C 1.669 178.318 176.600 0.081 0.000 0.989 59 E CA 1.229 57.682 56.400 0.087 0.000 0.800 59 E CB -0.072 29.681 29.700 0.089 0.000 0.746 59 E HN 0.463 nan 8.360 nan 0.000 0.452 60 D N 0.381 120.819 120.400 0.062 0.000 2.263 60 D HA -0.108 4.531 4.640 -0.000 0.000 0.208 60 D C 1.529 177.872 176.300 0.073 0.000 0.971 60 D CA 0.910 54.946 54.000 0.059 0.000 0.867 60 D CB -0.016 40.809 40.800 0.042 0.000 0.929 60 D HN 0.142 nan 8.370 nan 0.000 0.492 61 A N -0.171 122.704 122.820 0.090 0.000 2.251 61 A HA 0.391 4.711 4.320 -0.000 0.000 0.209 61 A C 1.673 179.383 177.584 0.209 0.000 1.187 61 A CA 0.898 53.006 52.037 0.118 0.000 0.823 61 A CB -0.101 18.979 19.000 0.133 0.000 0.846 61 A HN 0.209 nan 8.150 nan 0.000 0.486 62 G N -0.407 108.514 108.800 0.201 0.000 2.182 62 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 62 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 62 G C 0.705 175.730 174.900 0.209 0.000 1.042 62 G CA 0.466 45.724 45.100 0.263 0.000 0.775 62 G HN 0.792 nan 8.290 nan 0.000 0.501 63 I N 1.150 121.816 120.570 0.161 0.000 2.290 63 I HA -0.255 3.915 4.170 -0.000 0.000 0.253 63 I C 2.642 178.808 176.117 0.082 0.000 1.112 63 I CA 2.784 64.151 61.300 0.112 0.000 1.377 63 I CB 0.039 38.062 38.000 0.038 0.000 1.060 63 I HN 0.587 nan 8.210 nan 0.000 0.428 64 E N -0.508 119.742 120.200 0.084 0.000 2.204 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 64 E C 0.583 177.145 176.600 -0.062 0.000 0.989 64 E CA 1.423 57.842 56.400 0.031 0.000 0.824 64 E CB -0.606 29.110 29.700 0.026 0.000 0.756 64 E HN 0.570 nan 8.360 nan 0.000 0.477 65 D N 1.010 121.316 120.400 -0.157 0.000 2.463 65 D HA 0.308 4.948 4.640 -0.000 0.000 0.224 65 D C -0.164 175.755 176.300 -0.635 0.000 1.174 65 D CA 0.026 53.825 54.000 -0.334 0.000 0.829 65 D CB 0.732 41.337 40.800 -0.325 0.000 0.993 65 D HN 0.175 nan 8.370 nan 0.000 0.497 66 A N 1.290 123.865 122.820 -0.409 0.000 2.312 66 A HA 0.369 4.689 4.320 -0.000 0.000 0.328 66 A C 0.663 178.183 177.584 -0.106 0.000 1.158 66 A CA -0.663 51.187 52.037 -0.312 0.000 0.821 66 A CB 0.972 19.959 19.000 -0.021 0.000 1.170 66 A HN 0.031 nan 8.150 nan 0.000 0.490 67 D N 0.961 121.331 120.400 -0.050 0.000 2.395 67 D HA 0.190 4.830 4.640 -0.000 0.000 0.213 67 D C 0.006 176.325 176.300 0.033 0.000 1.110 67 D CA 0.275 54.272 54.000 -0.006 0.000 0.835 67 D CB 0.352 41.149 40.800 -0.005 0.000 0.965 67 D HN 0.471 nan 8.370 nan 0.000 0.505 68 M N 0.657 120.296 119.600 0.065 0.000 2.325 68 M HA 0.305 4.785 4.480 -0.000 0.000 0.285 68 M C -2.504 173.884 176.300 0.147 0.000 1.119 68 M CA -0.784 54.566 55.300 0.082 0.000 0.959 68 M CB 2.806 35.424 32.600 0.031 0.000 1.737 68 M HN -0.080 nan 8.290 nan 0.000 0.486 69 Y N 5.805 126.117 120.300 0.020 0.000 2.326 69 Y HA 0.674 5.224 4.550 -0.000 0.000 0.329 69 Y C -1.773 174.136 175.900 0.016 0.000 0.973 69 Y CA -0.681 57.432 58.100 0.022 0.000 1.162 69 Y CB 1.166 39.634 38.460 0.013 0.000 1.147 69 Y HN 0.604 nan 8.280 nan 0.000 0.456 70 I N 6.282 126.535 120.570 -0.528 0.000 2.354 70 I HA 0.560 4.730 4.170 -0.000 0.000 0.286 70 I C -0.435 175.372 176.117 -0.517 0.000 1.007 70 I CA -0.887 60.191 61.300 -0.370 0.000 1.167 70 I CB 1.532 39.409 38.000 -0.205 0.000 1.320 70 I HN 0.776 nan 8.210 nan 0.000 0.458 71 A N 6.631 129.264 122.820 -0.312 0.000 2.322 71 A HA 0.571 4.891 4.320 -0.000 0.000 0.327 71 A C 0.253 177.806 177.584 -0.051 0.000 1.394 71 A CA -0.418 51.519 52.037 -0.166 0.000 0.921 71 A CB 0.412 19.448 19.000 0.060 0.000 1.153 71 A HN 0.647 nan 8.150 nan 0.000 0.523 72 V N 1.052 120.930 119.914 -0.060 0.000 2.843 72 V HA 0.293 4.413 4.120 -0.000 0.000 0.366 72 V C 0.440 176.530 176.094 -0.007 0.000 1.283 72 V CA -0.188 62.096 62.300 -0.026 0.000 1.303 72 V CB -0.790 31.010 31.823 -0.039 0.000 1.418 72 V HN 0.550 nan 8.190 nan 0.000 0.598 73 T N 1.553 116.113 114.554 0.011 0.000 2.788 73 T HA 0.447 4.797 4.350 -0.000 0.000 0.287 73 T C 1.350 176.063 174.700 0.022 0.000 1.007 73 T CA 0.804 62.917 62.100 0.022 0.000 1.005 73 T CB 1.358 70.249 68.868 0.040 0.000 1.012 73 T HN 0.648 nan 8.240 nan 0.000 0.530 74 G N 0.689 109.501 108.800 0.020 0.000 3.088 74 G HA2 0.124 4.084 3.960 -0.000 0.000 0.212 74 G HA3 0.124 4.084 3.960 -0.000 0.000 0.212 74 G C 0.048 174.964 174.900 0.026 0.000 1.173 74 G CA -0.009 45.100 45.100 0.015 0.000 0.779 74 G HN 0.500 nan 8.290 nan 0.000 0.540 75 K N 1.058 121.484 120.400 0.044 0.000 2.572 75 K HA 0.179 4.499 4.320 -0.000 0.000 0.244 75 K C 0.675 177.335 176.600 0.100 0.000 0.965 75 K CA -0.346 55.978 56.287 0.063 0.000 0.943 75 K CB 1.630 34.163 32.500 0.057 0.000 1.154 75 K HN 0.368 nan 8.250 nan 0.000 0.447 76 E N 2.815 123.089 120.200 0.123 0.000 2.273 76 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 76 E C 1.019 177.801 176.600 0.304 0.000 1.002 76 E CA 1.350 57.879 56.400 0.214 0.000 0.828 76 E CB 0.122 29.942 29.700 0.200 0.000 0.747 76 E HN 0.602 nan 8.360 nan 0.000 0.491 77 E N 1.524 121.845 120.200 0.202 0.000 2.216 77 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 77 E C 2.186 178.842 176.600 0.093 0.000 0.988 77 E CA 0.796 57.280 56.400 0.141 0.000 0.834 77 E CB -0.264 29.492 29.700 0.095 0.000 0.772 77 E HN 0.274 nan 8.360 nan 0.000 0.479 78 V N 2.366 122.338 119.914 0.098 0.000 2.323 78 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 78 V C 1.981 178.139 176.094 0.107 0.000 1.041 78 V CA 2.121 64.469 62.300 0.079 0.000 1.025 78 V CB -0.892 30.974 31.823 0.071 0.000 0.656 78 V HN 0.285 nan 8.190 nan 0.000 0.451 79 N N 0.294 119.082 118.700 0.145 0.000 2.084 79 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 79 N C 1.935 177.556 175.510 0.186 0.000 1.030 79 N CA 1.149 54.309 53.050 0.183 0.000 0.849 79 N CB -0.190 38.415 38.487 0.197 0.000 1.012 79 N HN 0.288 nan 8.380 nan 0.000 0.423 80 L N 1.488 122.820 121.223 0.182 0.000 1.970 80 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 80 L C 2.201 179.015 176.870 -0.093 0.000 1.071 80 L CA 1.787 56.587 54.840 -0.066 0.000 0.751 80 L CB -0.770 41.081 42.059 -0.347 0.000 0.889 80 L HN 0.361 nan 8.230 nan 0.000 0.432 81 M N -0.967 118.599 119.600 -0.056 0.000 2.080 81 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 81 M C 2.346 178.606 176.300 -0.068 0.000 1.068 81 M CA 2.122 57.381 55.300 -0.068 0.000 1.109 81 M CB -0.005 32.569 32.600 -0.044 0.000 1.342 81 M HN 0.265 nan 8.290 nan 0.000 0.405 82 S N 0.140 115.832 115.700 -0.013 0.000 2.359 82 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 82 S C 1.849 176.370 174.600 -0.131 0.000 1.039 82 S CA 1.943 60.124 58.200 -0.031 0.000 1.042 82 S CB -0.278 63.050 63.200 0.213 0.000 0.915 82 S HN 0.611 nan 8.310 nan 0.000 0.439 83 S N 1.477 117.213 115.700 0.060 0.000 2.359 83 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 83 S C 1.824 176.387 174.600 -0.061 0.000 1.035 83 S CA 1.109 59.349 58.200 0.068 0.000 1.018 83 S CB -0.481 62.806 63.200 0.145 0.000 0.876 83 S HN 0.387 nan 8.310 nan 0.000 0.448 84 L N 0.906 122.079 121.223 -0.082 0.000 2.083 84 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 84 L C 2.260 179.064 176.870 -0.110 0.000 1.083 84 L CA 0.936 55.722 54.840 -0.090 0.000 0.752 84 L CB -0.566 41.430 42.059 -0.104 0.000 0.899 84 L HN 0.296 nan 8.230 nan 0.000 0.433 85 L N -0.417 120.700 121.223 -0.176 0.000 2.056 85 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 85 L C 2.879 179.541 176.870 -0.346 0.000 1.078 85 L CA 1.082 55.771 54.840 -0.253 0.000 0.749 85 L CB -0.581 41.274 42.059 -0.339 0.000 0.901 85 L HN 0.240 nan 8.230 nan 0.000 0.433 86 A N -0.030 122.550 122.820 -0.401 0.000 1.902 86 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 86 A C 2.365 179.887 177.584 -0.102 0.000 1.181 86 A CA 1.860 53.669 52.037 -0.379 0.000 0.623 86 A CB -0.419 18.229 19.000 -0.587 0.000 0.818 86 A HN 0.296 nan 8.150 nan 0.000 0.443 87 K N 0.425 120.789 120.400 -0.061 0.000 2.009 87 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 87 K C 2.193 178.820 176.600 0.045 0.000 1.049 87 K CA 1.936 58.225 56.287 0.004 0.000 0.929 87 K CB -0.256 32.242 32.500 -0.004 0.000 0.714 87 K HN 0.596 nan 8.250 nan 0.000 0.440 88 S N -0.604 115.137 115.700 0.068 0.000 2.537 88 S HA -0.138 4.332 4.470 -0.000 0.000 0.240 88 S C 1.128 175.863 174.600 0.226 0.000 0.981 88 S CA 0.607 58.883 58.200 0.126 0.000 0.948 88 S CB -0.264 63.019 63.200 0.138 0.000 0.759 88 S HN 0.339 nan 8.310 nan 0.000 0.531 89 Y N 1.600 121.861 120.300 -0.065 0.000 2.571 89 Y HA 0.457 5.007 4.550 -0.000 0.000 0.275 89 Y C 1.892 177.762 175.900 -0.050 0.000 1.179 89 Y CA -0.889 57.175 58.100 -0.060 0.000 1.242 89 Y CB 0.021 38.435 38.460 -0.077 0.000 1.126 89 Y HN 0.397 nan 8.280 nan 0.000 0.524 90 G N 0.056 108.898 108.800 0.071 0.000 2.284 90 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.230 90 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.230 90 G C 0.468 175.384 174.900 0.027 0.000 1.021 90 G CA -0.066 45.049 45.100 0.025 0.000 0.619 90 G HN 0.234 nan 8.290 nan 0.000 0.510 91 I N 2.640 123.235 120.570 0.042 0.000 2.906 91 I HA -0.105 4.065 4.170 -0.000 0.000 0.302 91 I C 1.752 177.889 176.117 0.033 0.000 1.220 91 I CA 1.115 62.436 61.300 0.035 0.000 1.441 91 I CB 0.529 38.559 38.000 0.051 0.000 1.336 91 I HN 0.595 nan 8.210 nan 0.000 0.565 92 N N 5.262 123.979 118.700 0.028 0.000 2.290 92 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 92 N C -0.266 175.265 175.510 0.034 0.000 1.016 92 N CA 0.724 53.790 53.050 0.026 0.000 0.871 92 N CB 0.061 38.558 38.487 0.017 0.000 0.987 92 N HN 0.394 nan 8.380 nan 0.000 0.431 93 K N 0.335 120.762 120.400 0.044 0.000 2.450 93 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 93 K C -1.144 175.501 176.600 0.076 0.000 0.953 93 K CA -0.501 55.815 56.287 0.049 0.000 0.844 93 K CB 1.850 34.370 32.500 0.034 0.000 1.103 93 K HN 0.270 nan 8.250 nan 0.000 0.429 94 T N 0.268 114.872 114.554 0.084 0.000 2.829 94 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 94 T C -0.027 174.731 174.700 0.097 0.000 0.999 94 T CA -0.809 61.367 62.100 0.127 0.000 0.983 94 T CB 0.621 69.574 68.868 0.142 0.000 0.968 94 T HN 0.345 nan 8.240 nan 0.000 0.446 95 I N 2.191 122.811 120.570 0.083 0.000 2.447 95 I HA 0.631 4.801 4.170 -0.000 0.000 0.287 95 I C -0.133 176.022 176.117 0.064 0.000 1.023 95 I CA -1.154 60.178 61.300 0.053 0.000 1.083 95 I CB 1.704 39.706 38.000 0.005 0.000 1.245 95 I HN 0.938 nan 8.210 nan 0.000 0.434 96 A N 6.625 129.510 122.820 0.108 0.000 2.355 96 A HA 0.707 5.027 4.320 -0.000 0.000 0.317 96 A C -0.603 177.039 177.584 0.097 0.000 1.094 96 A CA -0.698 51.426 52.037 0.144 0.000 0.764 96 A CB 1.603 20.769 19.000 0.277 0.000 1.230 96 A HN 0.799 nan 8.150 nan 0.000 0.448 97 R N 2.364 122.900 120.500 0.061 0.000 2.404 97 R HA 0.686 5.026 4.340 -0.000 0.000 0.291 97 R C -0.644 175.636 176.300 -0.035 0.000 1.025 97 R CA -0.357 55.743 56.100 0.000 0.000 0.991 97 R CB 0.547 30.844 30.300 -0.005 0.000 1.053 97 R HN 0.806 nan 8.270 nan 0.000 0.479 98 I N 0.219 120.714 120.570 -0.126 0.000 2.846 98 I HA 0.419 4.589 4.170 -0.000 0.000 0.307 98 I C 0.261 176.297 176.117 -0.136 0.000 1.053 98 I CA -0.814 60.362 61.300 -0.207 0.000 1.050 98 I CB 2.596 40.336 38.000 -0.433 0.000 1.239 98 I HN 0.720 nan 8.210 nan 0.000 0.439 99 S N 0.300 115.924 115.700 -0.126 0.000 2.540 99 S HA 0.294 4.763 4.470 -0.000 0.000 0.222 99 S C 0.224 174.717 174.600 -0.178 0.000 1.008 99 S CA -0.285 57.848 58.200 -0.112 0.000 0.939 99 S CB -0.030 63.133 63.200 -0.063 0.000 0.865 99 S HN 0.691 nan 8.310 nan 0.000 0.499 100 E N 1.521 121.549 120.200 -0.287 0.000 2.101 100 E HA 0.388 4.738 4.350 -0.000 0.000 0.260 100 E C 0.511 176.887 176.600 -0.373 0.000 0.897 100 E CA -0.287 55.832 56.400 -0.469 0.000 0.744 100 E CB 1.172 30.211 29.700 -1.102 0.000 1.140 100 E HN 0.329 nan 8.360 nan 0.000 0.419 101 I N 1.912 122.343 120.570 -0.232 0.000 2.236 101 I HA -0.340 3.830 4.170 -0.000 0.000 0.249 101 I C 2.176 178.224 176.117 -0.116 0.000 1.102 101 I CA 1.476 62.689 61.300 -0.145 0.000 1.365 101 I CB -0.158 37.784 38.000 -0.097 0.000 1.051 101 I HN 0.500 nan 8.210 nan 0.000 0.420 102 E N 0.306 120.414 120.200 -0.152 0.000 2.515 102 E HA -0.200 4.150 4.350 -0.000 0.000 0.201 102 E C 1.347 178.047 176.600 0.166 0.000 1.071 102 E CA 0.983 57.362 56.400 -0.034 0.000 0.880 102 E CB -0.299 29.369 29.700 -0.054 0.000 0.828 102 E HN 0.664 nan 8.360 nan 0.000 0.540 103 Y N 0.628 120.877 120.300 -0.085 0.000 2.449 103 Y HA 0.123 4.673 4.550 -0.000 0.000 0.254 103 Y C 2.376 178.205 175.900 -0.118 0.000 1.140 103 Y CA -0.291 57.751 58.100 -0.096 0.000 1.272 103 Y CB 0.429 38.722 38.460 -0.280 0.000 1.114 103 Y HN -0.010 nan 8.280 nan 0.000 0.525 104 K N 1.161 121.577 120.400 0.026 0.000 2.015 104 K HA -0.244 4.076 4.320 -0.000 0.000 0.216 104 K C 1.171 177.822 176.600 0.086 0.000 1.052 104 K CA 2.381 58.673 56.287 0.008 0.000 0.937 104 K CB -0.084 32.414 32.500 -0.004 0.000 0.719 104 K HN 0.195 nan 8.250 nan 0.000 0.446 105 D N -0.095 120.360 120.400 0.092 0.000 2.224 105 D HA -0.090 4.549 4.640 -0.000 0.000 0.205 105 D C 1.959 178.332 176.300 0.121 0.000 0.965 105 D CA 0.839 54.895 54.000 0.092 0.000 0.852 105 D CB 0.131 40.972 40.800 0.069 0.000 0.947 105 D HN 0.104 nan 8.370 nan 0.000 0.494 106 V N 0.831 120.843 119.914 0.163 0.000 2.307 106 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 106 V C 2.188 178.410 176.094 0.213 0.000 1.045 106 V CA 1.171 63.567 62.300 0.159 0.000 1.024 106 V CB -0.585 31.327 31.823 0.147 0.000 0.651 106 V HN 0.028 nan 8.190 nan 0.000 0.449 107 F N 0.953 120.902 119.950 -0.002 0.000 2.171 107 F HA -0.124 4.402 4.527 -0.000 0.000 0.300 107 F C 2.419 178.223 175.800 0.008 0.000 1.090 107 F CA 1.371 59.371 58.000 -0.001 0.000 1.293 107 F CB -0.663 38.356 39.000 0.031 0.000 1.013 107 F HN 0.270 nan 8.300 nan 0.000 0.486 108 E N -0.228 120.098 120.200 0.210 0.000 2.031 108 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 108 E C 2.318 178.959 176.600 0.068 0.000 0.994 108 E CA 1.353 57.824 56.400 0.117 0.000 0.800 108 E CB -0.255 29.501 29.700 0.094 0.000 0.752 108 E HN 0.352 nan 8.360 nan 0.000 0.447 109 R N 0.692 121.227 120.500 0.058 0.000 2.083 109 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 109 R C 2.448 178.750 176.300 0.003 0.000 1.137 109 R CA 1.163 57.279 56.100 0.028 0.000 0.951 109 R CB -0.479 29.837 30.300 0.025 0.000 0.851 109 R HN 0.177 nan 8.270 nan 0.000 0.434 110 L N -0.739 120.475 121.223 -0.016 0.000 2.447 110 L HA -0.083 4.257 4.340 -0.000 0.000 0.225 110 L C 1.505 178.343 176.870 -0.053 0.000 1.148 110 L CA 1.158 55.959 54.840 -0.064 0.000 0.808 110 L CB -0.227 41.742 42.059 -0.150 0.000 0.928 110 L HN 0.651 nan 8.230 nan 0.000 0.448 111 G N -1.438 107.350 108.800 -0.018 0.000 2.367 111 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.181 111 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.181 111 G C 0.187 175.096 174.900 0.014 0.000 1.000 111 G CA -0.216 44.880 45.100 -0.008 0.000 0.693 111 G HN 0.001 nan 8.290 nan 0.000 0.480 112 V N 2.641 122.573 119.914 0.030 0.000 2.585 112 V HA 0.179 4.299 4.120 -0.000 0.000 0.296 112 V C 1.478 177.619 176.094 0.077 0.000 1.035 112 V CA 0.652 62.995 62.300 0.073 0.000 1.084 112 V CB 1.196 33.107 31.823 0.146 0.000 0.953 112 V HN 0.290 nan 8.190 nan 0.000 0.483 113 D N 3.083 123.524 120.400 0.069 0.000 2.084 113 D HA -0.059 4.581 4.640 -0.000 0.000 0.194 113 D C 0.403 176.738 176.300 0.060 0.000 0.990 113 D CA 1.472 55.506 54.000 0.057 0.000 0.826 113 D CB 0.232 41.062 40.800 0.051 0.000 0.971 113 D HN 0.398 nan 8.370 nan 0.000 0.453 114 V N 1.192 121.147 119.914 0.068 0.000 2.577 114 V HA 0.287 4.407 4.120 -0.000 0.000 0.303 114 V C -0.255 175.884 176.094 0.074 0.000 1.042 114 V CA -1.002 61.333 62.300 0.059 0.000 0.872 114 V CB 2.393 34.239 31.823 0.038 0.000 0.998 114 V HN 0.007 nan 8.190 nan 0.000 0.423 115 V N 3.151 123.106 119.914 0.069 0.000 2.357 115 V HA 0.768 4.888 4.120 -0.000 0.000 0.284 115 V C -0.443 175.655 176.094 0.006 0.000 1.018 115 V CA -0.549 61.785 62.300 0.058 0.000 0.841 115 V CB 1.449 33.313 31.823 0.067 0.000 0.991 115 V HN 0.509 nan 8.190 nan 0.000 0.437 116 V N 4.643 124.552 119.914 -0.008 0.000 2.370 116 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 116 V C 0.576 176.640 176.094 -0.050 0.000 1.029 116 V CA 0.088 62.374 62.300 -0.024 0.000 0.870 116 V CB 1.556 33.369 31.823 -0.018 0.000 0.984 116 V HN 1.044 nan 8.190 nan 0.000 0.451 117 S N 6.701 122.370 115.700 -0.051 0.000 2.505 117 S HA 0.418 4.888 4.470 -0.000 0.000 0.280 117 S C -1.510 173.060 174.600 -0.050 0.000 1.197 117 S CA -1.479 56.682 58.200 -0.065 0.000 1.138 117 S CB 1.224 64.381 63.200 -0.071 0.000 1.010 117 S HN 0.535 nan 8.310 nan 0.000 0.480 118 P HA -0.143 nan 4.420 nan 0.000 0.217 118 P C 0.956 178.226 177.300 -0.049 0.000 1.151 118 P CA 1.211 64.281 63.100 -0.050 0.000 0.849 118 P CB 0.231 31.900 31.700 -0.051 0.000 0.787 119 E N -0.587 119.584 120.200 -0.049 0.000 2.031 119 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 119 E C 1.948 178.530 176.600 -0.030 0.000 0.994 119 E CA 0.746 57.121 56.400 -0.043 0.000 0.800 119 E CB -1.428 28.242 29.700 -0.050 0.000 0.752 119 E HN 0.094 nan 8.360 nan 0.000 0.447 120 L N 0.800 122.003 121.223 -0.032 0.000 2.046 120 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 120 L C 2.015 178.885 176.870 0.000 0.000 1.077 120 L CA 1.692 56.521 54.840 -0.018 0.000 0.747 120 L CB -0.623 41.420 42.059 -0.026 0.000 0.896 120 L HN 0.215 nan 8.230 nan 0.000 0.432 121 I N 0.230 120.797 120.570 -0.005 0.000 2.179 121 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 121 I C 2.788 178.926 176.117 0.035 0.000 1.088 121 I CA 1.136 62.444 61.300 0.013 0.000 1.357 121 I CB -0.555 37.441 38.000 -0.008 0.000 1.051 121 I HN 0.280 nan 8.210 nan 0.000 0.409 122 A N 0.856 123.672 122.820 -0.006 0.000 1.940 122 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 122 A C 2.527 180.161 177.584 0.084 0.000 1.176 122 A CA 1.988 54.020 52.037 -0.008 0.000 0.631 122 A CB -0.724 18.248 19.000 -0.047 0.000 0.814 122 A HN 0.463 nan 8.150 nan 0.000 0.446 123 A N 0.420 123.272 122.820 0.054 0.000 1.855 123 A HA -0.183 4.136 4.320 -0.000 0.000 0.215 123 A C 1.942 179.570 177.584 0.073 0.000 1.191 123 A CA 1.674 53.744 52.037 0.055 0.000 0.613 123 A CB -0.656 18.358 19.000 0.023 0.000 0.829 123 A HN 0.548 nan 8.150 nan 0.000 0.442 124 N N -1.094 117.647 118.700 0.069 0.000 2.069 124 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 124 N C 1.609 177.170 175.510 0.086 0.000 1.031 124 N CA 1.849 54.935 53.050 0.061 0.000 0.852 124 N CB -0.817 37.701 38.487 0.052 0.000 1.018 124 N HN 0.680 nan 8.380 nan 0.000 0.423 125 Y N 1.734 122.029 120.300 -0.007 0.000 2.081 125 Y HA -0.188 4.362 4.550 -0.000 0.000 0.280 125 Y C 2.291 178.188 175.900 -0.006 0.000 1.163 125 Y CA 1.627 59.723 58.100 -0.006 0.000 1.135 125 Y CB -0.447 38.009 38.460 -0.006 0.000 0.970 125 Y HN -0.019 nan 8.280 nan 0.000 0.498 126 I N 0.241 120.933 120.570 0.203 0.000 2.286 126 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 126 I C 2.515 178.622 176.117 -0.017 0.000 1.115 126 I CA 1.888 63.239 61.300 0.086 0.000 1.392 126 I CB -0.470 37.601 38.000 0.119 0.000 1.065 126 I HN 0.390 nan 8.210 nan 0.000 0.418 127 E N 1.501 121.699 120.200 -0.002 0.000 2.072 127 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 127 E C 2.146 178.714 176.600 -0.052 0.000 0.985 127 E CA 1.144 57.532 56.400 -0.020 0.000 0.801 127 E CB 0.111 29.808 29.700 -0.004 0.000 0.750 127 E HN 0.344 nan 8.360 nan 0.000 0.452 128 K N 0.230 120.584 120.400 -0.078 0.000 2.103 128 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 128 K C 2.231 178.751 176.600 -0.133 0.000 1.048 128 K CA 1.155 57.382 56.287 -0.101 0.000 0.930 128 K CB -0.088 32.340 32.500 -0.120 0.000 0.716 128 K HN 0.249 nan 8.250 nan 0.000 0.444 129 L N 0.653 121.762 121.223 -0.190 0.000 2.027 129 L HA -0.166 4.173 4.340 -0.000 0.000 0.206 129 L C 2.306 179.119 176.870 -0.095 0.000 1.074 129 L CA 1.141 55.877 54.840 -0.173 0.000 0.745 129 L CB -0.413 41.518 42.059 -0.213 0.000 0.898 129 L HN 0.176 nan 8.230 nan 0.000 0.433 130 I N -0.284 120.244 120.570 -0.071 0.000 2.454 130 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 130 I C 1.457 177.551 176.117 -0.039 0.000 1.156 130 I CA 0.886 62.160 61.300 -0.043 0.000 1.433 130 I CB -0.225 37.758 38.000 -0.029 0.000 1.082 130 I HN 0.262 nan 8.210 nan 0.000 0.432 131 E N 1.404 121.577 120.200 -0.046 0.000 2.320 131 E HA 0.087 4.436 4.350 -0.000 0.000 0.189 131 E C 0.250 176.827 176.600 -0.039 0.000 1.100 131 E CA 0.075 56.453 56.400 -0.037 0.000 1.009 131 E CB -0.108 29.572 29.700 -0.034 0.000 1.145 131 E HN 0.314 nan 8.360 nan 0.000 0.454 132 R N 0.000 120.474 120.500 -0.044 0.000 2.786 132 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 132 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 132 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 132 R HN 0.000 nan 8.270 nan 0.000 0.535