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 3kip_1_K DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.893 176.870 0.038 0.000 1.165 0 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 0 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 1 V N 2.059 122.015 119.914 0.069 0.000 2.686 1 V HA 0.211 4.331 4.120 0.000 0.000 0.295 1 V C 0.699 176.824 176.094 0.052 0.000 1.055 1 V CA -0.097 62.261 62.300 0.096 0.000 1.050 1 V CB 1.294 33.215 31.823 0.163 0.000 0.984 1 V HN 0.751 nan 8.190 nan 0.000 0.482 2 K N 2.413 122.848 120.400 0.058 0.000 2.435 2 K HA 0.205 4.525 4.320 0.000 0.000 0.199 2 K C 0.488 177.116 176.600 0.046 0.000 1.153 2 K CA 0.111 56.421 56.287 0.040 0.000 0.974 2 K CB 0.442 32.962 32.500 0.033 0.000 0.997 2 K HN 0.487 nan 8.250 nan 0.000 0.547 3 K N 1.801 122.241 120.400 0.066 0.000 2.527 3 K HA 0.282 4.602 4.320 0.000 0.000 0.240 3 K C -1.171 175.488 176.600 0.099 0.000 0.989 3 K CA -0.257 56.071 56.287 0.068 0.000 0.985 3 K CB 1.066 33.602 32.500 0.059 0.000 1.221 3 K HN -0.283 nan 8.250 nan 0.000 0.458 4 V N 4.757 124.725 119.914 0.090 0.000 2.539 4 V HA 0.426 4.546 4.120 0.000 0.000 0.292 4 V C -0.589 175.571 176.094 0.111 0.000 1.045 4 V CA -0.953 61.420 62.300 0.123 0.000 0.945 4 V CB 1.332 33.208 31.823 0.088 0.000 0.993 4 V HN 0.636 nan 8.190 nan 0.000 0.464 5 L N 5.691 126.995 121.223 0.135 0.000 2.325 5 L HA 0.640 4.980 4.340 0.000 0.000 0.281 5 L C -0.922 176.028 176.870 0.134 0.000 1.004 5 L CA -0.414 54.492 54.840 0.110 0.000 0.823 5 L CB 1.447 43.554 42.059 0.080 0.000 1.236 5 L HN 0.585 nan 8.230 nan 0.000 0.415 6 L N 6.606 127.903 121.223 0.124 0.000 2.260 6 L HA 0.557 4.897 4.340 0.000 0.000 0.289 6 L C -0.835 176.126 176.870 0.151 0.000 1.057 6 L CA 0.315 55.237 54.840 0.137 0.000 0.811 6 L CB 0.485 42.599 42.059 0.092 0.000 1.184 6 L HN 0.607 nan 8.230 nan 0.000 0.429 7 I N 5.118 125.789 120.570 0.168 0.000 2.406 7 I HA 0.352 4.522 4.170 0.000 0.000 0.290 7 I C -0.509 175.709 176.117 0.168 0.000 0.999 7 I CA -0.468 60.947 61.300 0.191 0.000 1.124 7 I CB 1.479 39.579 38.000 0.167 0.000 1.289 7 I HN 0.639 nan 8.210 nan 0.000 0.441 8 N N 3.376 122.154 118.700 0.131 0.000 2.399 8 N HA 0.549 5.289 4.740 0.000 0.000 0.295 8 N C 0.197 175.752 175.510 0.075 0.000 1.048 8 N CA -0.387 52.726 53.050 0.104 0.000 0.886 8 N CB 1.914 40.432 38.487 0.053 0.000 1.185 8 N HN 0.686 nan 8.380 nan 0.000 0.487 9 G N 1.091 109.927 108.800 0.061 0.000 2.531 9 G HA2 0.337 4.297 3.960 0.000 0.000 0.253 9 G HA3 0.337 4.297 3.960 0.000 0.000 0.253 9 G C -2.405 172.459 174.900 -0.058 0.000 1.439 9 G CA -0.954 44.164 45.100 0.031 0.000 1.056 9 G HN 0.327 nan 8.290 nan 0.000 0.555 10 P HA -0.001 nan 4.420 nan 0.000 0.267 10 P C -0.056 177.167 177.300 -0.129 0.000 1.200 10 P CA 0.314 63.284 63.100 -0.217 0.000 0.772 10 P CB 0.704 32.106 31.700 -0.496 0.000 0.855 11 N N -0.204 118.449 118.700 -0.080 0.000 2.805 11 N HA -0.209 4.531 4.740 0.000 0.000 0.216 11 N C 1.332 176.831 175.510 -0.018 0.000 0.930 11 N CA 1.525 54.550 53.050 -0.041 0.000 1.376 11 N CB -1.929 36.537 38.487 -0.035 0.000 0.939 11 N HN 0.352 nan 8.380 nan 0.000 0.583 12 L N 2.147 123.362 121.223 -0.013 0.000 2.263 12 L HA -0.207 4.133 4.340 0.000 0.000 0.216 12 L C 2.056 178.919 176.870 -0.011 0.000 1.111 12 L CA 2.151 56.996 54.840 0.009 0.000 0.773 12 L CB -0.706 41.371 42.059 0.030 0.000 0.906 12 L HN 0.503 nan 8.230 nan 0.000 0.439 13 N N -0.663 118.019 118.700 -0.029 0.000 2.364 13 N HA -0.198 4.542 4.740 0.000 0.000 0.183 13 N C 1.542 177.038 175.510 -0.024 0.000 1.022 13 N CA 0.684 53.712 53.050 -0.037 0.000 0.883 13 N CB -0.238 38.222 38.487 -0.045 0.000 0.965 13 N HN 0.155 nan 8.380 nan 0.000 0.438 14 L N 0.908 122.124 121.223 -0.012 0.000 2.554 14 L HA 0.241 4.581 4.340 0.000 0.000 0.226 14 L C 0.598 177.469 176.870 0.002 0.000 1.137 14 L CA 0.222 55.060 54.840 -0.004 0.000 0.863 14 L CB -0.615 41.445 42.059 0.002 0.000 0.985 14 L HN 0.414 nan 8.230 nan 0.000 0.451 15 L N -2.112 119.114 121.223 0.005 0.000 2.395 15 L HA 0.619 4.959 4.340 0.000 0.000 0.269 15 L C 0.434 177.299 176.870 -0.008 0.000 1.133 15 L CA -0.349 54.497 54.840 0.010 0.000 0.812 15 L CB 0.638 42.716 42.059 0.032 0.000 1.125 15 L HN 0.086 nan 8.230 nan 0.000 0.452 16 G N 1.398 110.188 108.800 -0.017 0.000 2.655 16 G HA2 0.410 4.370 3.960 0.000 0.000 0.334 16 G HA3 0.410 4.370 3.960 0.000 0.000 0.334 16 G C 0.492 175.374 174.900 -0.030 0.000 1.099 16 G CA -0.269 44.821 45.100 -0.017 0.000 1.075 16 G HN 0.839 nan 8.290 nan 0.000 0.463 17 T N 1.221 115.769 114.554 -0.010 0.000 3.067 17 T HA 0.139 4.489 4.350 0.000 0.000 0.257 17 T C 1.425 176.127 174.700 0.003 0.000 1.105 17 T CA 0.216 62.310 62.100 -0.009 0.000 1.104 17 T CB 0.455 69.321 68.868 -0.003 0.000 0.925 17 T HN 0.352 nan 8.240 nan 0.000 0.498 24 G N 1.161 109.870 108.800 -0.152 0.000 2.356 24 G HA2 0.365 4.325 3.960 0.000 0.000 0.298 24 G HA3 0.365 4.325 3.960 0.000 0.000 0.298 24 G C 0.617 175.429 174.900 -0.148 0.000 1.145 24 G CA 0.062 45.061 45.100 -0.169 0.000 0.850 24 G HN 0.481 nan 8.290 nan 0.000 0.487 25 T N -0.452 114.008 114.554 -0.157 0.000 4.036 25 T HA 0.053 4.403 4.350 0.000 0.000 0.251 25 T C 0.605 175.269 174.700 -0.060 0.000 0.981 25 T CA 0.017 62.051 62.100 -0.109 0.000 0.945 25 T CB -0.945 67.862 68.868 -0.102 0.000 1.186 25 T HN 0.220 nan 8.240 nan 0.000 0.658 26 T N 3.061 117.590 114.554 -0.042 0.000 2.728 26 T HA 0.466 4.816 4.350 0.000 0.000 0.296 26 T C 0.594 175.283 174.700 -0.019 0.000 0.940 26 T CA -0.611 61.477 62.100 -0.019 0.000 1.013 26 T CB 1.060 69.932 68.868 0.007 0.000 0.912 26 T HN 0.686 nan 8.240 nan 0.000 0.484 27 S N 3.337 119.020 115.700 -0.028 0.000 2.693 27 S HA 0.370 4.840 4.470 0.000 0.000 0.276 27 S C 1.343 175.914 174.600 -0.049 0.000 1.192 27 S CA -0.912 57.268 58.200 -0.034 0.000 0.994 27 S CB 0.653 63.831 63.200 -0.036 0.000 1.012 27 S HN 0.438 nan 8.310 nan 0.000 0.550 28 L N 1.684 122.874 121.223 -0.055 0.000 2.042 28 L HA -0.002 4.338 4.340 0.000 0.000 0.210 28 L C 2.574 179.386 176.870 -0.096 0.000 1.076 28 L CA 2.307 57.096 54.840 -0.085 0.000 0.749 28 L CB -1.527 40.489 42.059 -0.072 0.000 0.893 28 L HN 0.907 nan 8.230 nan 0.000 0.432 29 S N -0.651 115.007 115.700 -0.069 0.000 2.374 29 S HA -0.223 4.247 4.470 0.000 0.000 0.227 29 S C 1.655 176.217 174.600 -0.062 0.000 1.037 29 S CA 1.610 59.774 58.200 -0.061 0.000 1.024 29 S CB -0.424 62.749 63.200 -0.045 0.000 0.861 29 S HN 0.621 nan 8.310 nan 0.000 0.456 30 D N 1.020 121.384 120.400 -0.059 0.000 2.097 30 D HA -0.044 4.596 4.640 0.000 0.000 0.195 30 D C 1.926 178.183 176.300 -0.071 0.000 0.989 30 D CA 1.095 55.065 54.000 -0.049 0.000 0.827 30 D CB -0.453 40.326 40.800 -0.034 0.000 0.966 30 D HN 0.433 nan 8.370 nan 0.000 0.456 31 I N 1.299 121.797 120.570 -0.120 0.000 2.163 31 I HA -0.268 3.903 4.170 0.000 0.000 0.243 31 I C 2.283 178.285 176.117 -0.192 0.000 1.085 31 I CA 1.269 62.444 61.300 -0.208 0.000 1.347 31 I CB -0.344 37.407 38.000 -0.416 0.000 1.044 31 I HN 0.023 nan 8.210 nan 0.000 0.408 32 E N 0.329 120.430 120.200 -0.165 0.000 2.051 32 E HA -0.249 4.101 4.350 0.000 0.000 0.192 32 E C 2.271 178.832 176.600 -0.064 0.000 0.991 32 E CA 0.975 57.308 56.400 -0.112 0.000 0.799 32 E CB -0.149 29.500 29.700 -0.085 0.000 0.748 32 E HN 0.445 nan 8.360 nan 0.000 0.449 33 Q N 0.431 120.198 119.800 -0.054 0.000 2.030 33 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 33 Q C 2.278 178.266 176.000 -0.020 0.000 0.986 33 Q CA 1.672 57.457 55.803 -0.030 0.000 0.843 33 Q CB -0.700 28.022 28.738 -0.026 0.000 0.904 33 Q HN 0.302 nan 8.270 nan 0.000 0.420 34 A N 1.044 123.851 122.820 -0.023 0.000 1.892 34 A HA -0.175 4.145 4.320 0.000 0.000 0.218 34 A C 2.339 179.926 177.584 0.004 0.000 1.188 34 A CA 2.424 54.459 52.037 -0.002 0.000 0.631 34 A CB -0.878 18.127 19.000 0.008 0.000 0.822 34 A HN 0.394 nan 8.150 nan 0.000 0.447 35 A N -0.142 122.672 122.820 -0.009 0.000 1.865 35 A HA -0.134 4.186 4.320 0.000 0.000 0.217 35 A C 2.137 179.725 177.584 0.006 0.000 1.191 35 A CA 1.628 53.666 52.037 0.002 0.000 0.623 35 A CB -0.704 18.290 19.000 -0.009 0.000 0.826 35 A HN 0.501 nan 8.150 nan 0.000 0.444 36 I N -0.296 120.273 120.570 -0.001 0.000 2.151 36 I HA -0.291 3.879 4.170 0.000 0.000 0.243 36 I C 2.558 178.680 176.117 0.007 0.000 1.080 36 I CA 1.585 62.888 61.300 0.005 0.000 1.339 36 I CB -0.296 37.705 38.000 0.001 0.000 1.039 36 I HN 0.311 nan 8.210 nan 0.000 0.409 37 E N 0.205 120.409 120.200 0.006 0.000 2.077 37 E HA -0.291 4.059 4.350 0.000 0.000 0.193 37 E C 2.009 178.617 176.600 0.013 0.000 0.989 37 E CA 1.151 57.557 56.400 0.009 0.000 0.800 37 E CB -0.434 29.272 29.700 0.009 0.000 0.746 37 E HN 0.554 nan 8.360 nan 0.000 0.452 38 Q N 0.240 120.049 119.800 0.016 0.000 2.096 38 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 38 Q C 1.963 177.971 176.000 0.013 0.000 0.993 38 Q CA 2.164 57.978 55.803 0.019 0.000 0.862 38 Q CB -0.087 28.664 28.738 0.022 0.000 0.915 38 Q HN 0.248 nan 8.270 nan 0.000 0.416 39 A N 0.400 123.227 122.820 0.011 0.000 1.874 39 A HA -0.132 4.188 4.320 0.000 0.000 0.214 39 A C 1.915 179.505 177.584 0.009 0.000 1.189 39 A CA 1.333 53.375 52.037 0.009 0.000 0.615 39 A CB -0.337 18.671 19.000 0.012 0.000 0.830 39 A HN 0.315 nan 8.150 nan 0.000 0.443 40 K N -0.736 119.670 120.400 0.010 0.000 2.034 40 K HA -0.192 4.128 4.320 0.000 0.000 0.214 40 K C 1.745 178.350 176.600 0.008 0.000 1.051 40 K CA 1.639 57.931 56.287 0.009 0.000 0.931 40 K CB -0.472 32.033 32.500 0.008 0.000 0.715 40 K HN 0.319 nan 8.250 nan 0.000 0.446 41 L N 1.731 122.959 121.223 0.009 0.000 2.349 41 L HA -0.156 4.184 4.340 0.000 0.000 0.220 41 L C 1.329 178.204 176.870 0.008 0.000 1.130 41 L CA 1.647 56.493 54.840 0.010 0.000 0.791 41 L CB -0.237 41.829 42.059 0.012 0.000 0.918 41 L HN 0.043 nan 8.230 nan 0.000 0.444 42 K N -0.363 120.041 120.400 0.007 0.000 2.555 42 K HA -0.094 4.226 4.320 0.000 0.000 0.193 42 K C 1.197 177.799 176.600 0.003 0.000 1.032 42 K CA 0.680 56.969 56.287 0.004 0.000 1.004 42 K CB -0.535 31.965 32.500 0.001 0.000 0.804 42 K HN 0.417 nan 8.250 nan 0.000 0.496 43 N N 1.598 120.301 118.700 0.005 0.000 2.805 43 N HA -0.222 4.518 4.740 0.000 0.000 0.216 43 N C -0.092 175.421 175.510 0.004 0.000 0.930 43 N CA 1.911 54.963 53.050 0.004 0.000 1.376 43 N CB -1.498 36.991 38.487 0.003 0.000 0.939 43 N HN 0.482 nan 8.380 nan 0.000 0.583 44 N N 0.689 119.391 118.700 0.004 0.000 2.453 44 N HA 0.213 4.953 4.740 0.000 0.000 0.270 44 N C -0.691 174.823 175.510 0.006 0.000 1.195 44 N CA 0.754 53.806 53.050 0.004 0.000 0.902 44 N CB -0.062 38.426 38.487 0.002 0.000 1.186 44 N HN 0.302 nan 8.380 nan 0.000 0.510 45 D N -1.626 118.779 120.400 0.008 0.000 3.070 45 D HA -0.152 4.488 4.640 0.000 0.000 0.210 45 D C -0.820 175.488 176.300 0.013 0.000 1.103 45 D CA 0.805 54.812 54.000 0.010 0.000 0.980 45 D CB -1.859 38.947 40.800 0.011 0.000 1.100 45 D HN 0.386 nan 8.370 nan 0.000 0.423 46 S N 0.218 115.925 115.700 0.012 0.000 2.585 46 S HA 0.410 4.880 4.470 0.000 0.000 0.273 46 S C 0.245 174.855 174.600 0.017 0.000 1.339 46 S CA -0.297 57.911 58.200 0.014 0.000 1.028 46 S CB 2.244 65.448 63.200 0.008 0.000 0.906 46 S HN 0.343 nan 8.310 nan 0.000 0.528 47 E N 0.788 121.001 120.200 0.022 0.000 2.352 47 E HA 0.462 4.812 4.350 0.000 0.000 0.280 47 E C -2.106 174.513 176.600 0.031 0.000 0.930 47 E CA -0.616 55.799 56.400 0.024 0.000 0.765 47 E CB 1.444 31.159 29.700 0.025 0.000 1.219 47 E HN 0.361 nan 8.360 nan 0.000 0.434 48 V N 5.335 125.267 119.914 0.030 0.000 2.350 48 V HA 0.343 4.463 4.120 0.000 0.000 0.285 48 V C -0.005 176.114 176.094 0.041 0.000 1.014 48 V CA -0.610 61.714 62.300 0.039 0.000 0.831 48 V CB 1.047 32.891 31.823 0.035 0.000 1.000 48 V HN 0.599 nan 8.190 nan 0.000 0.433 49 L N 5.663 126.916 121.223 0.051 0.000 2.399 49 L HA 0.735 5.075 4.340 0.000 0.000 0.266 49 L C -0.033 176.881 176.870 0.073 0.000 1.114 49 L CA -0.743 54.131 54.840 0.056 0.000 0.804 49 L CB 1.480 43.572 42.059 0.054 0.000 1.146 49 L HN 0.545 nan 8.230 nan 0.000 0.451 50 V N -0.544 119.421 119.914 0.084 0.000 2.735 50 V HA 0.678 4.799 4.120 0.000 0.000 0.310 50 V C -1.176 175.032 176.094 0.190 0.000 1.061 50 V CA -0.673 61.685 62.300 0.097 0.000 0.913 50 V CB 1.933 33.776 31.823 0.035 0.000 1.005 50 V HN 0.604 nan 8.190 nan 0.000 0.428 51 F N 2.473 122.427 119.950 0.007 0.000 2.601 51 F HA 0.748 5.275 4.527 0.000 0.000 0.309 51 F C -0.844 174.966 175.800 0.017 0.000 1.089 51 F CA -0.220 57.786 58.000 0.011 0.000 0.940 51 F CB 2.242 41.253 39.000 0.018 0.000 1.273 51 F HN 0.798 nan 8.300 nan 0.000 0.450 52 Q N 3.916 123.310 119.800 -0.677 0.000 2.271 52 Q HA 0.463 4.803 4.340 0.000 0.000 0.268 52 Q C -1.964 173.673 176.000 -0.604 0.000 1.021 52 Q CA -0.253 55.300 55.803 -0.416 0.000 0.802 52 Q CB 2.377 30.985 28.738 -0.215 0.000 1.282 52 Q HN 0.774 nan 8.270 nan 0.000 0.431 53 S N 2.379 117.941 115.700 -0.230 0.000 2.570 53 S HA 0.464 4.934 4.470 0.000 0.000 0.286 53 S C 0.300 174.932 174.600 0.054 0.000 1.099 53 S CA -0.466 57.706 58.200 -0.047 0.000 0.913 53 S CB 1.053 64.391 63.200 0.230 0.000 1.085 53 S HN 0.665 nan 8.310 nan 0.000 0.480 54 N N 1.021 119.757 118.700 0.060 0.000 2.409 54 N HA 0.027 4.767 4.740 0.000 0.000 0.179 54 N C 0.010 175.616 175.510 0.160 0.000 1.032 54 N CA 0.700 53.780 53.050 0.050 0.000 0.898 54 N CB 0.021 38.520 38.487 0.020 0.000 0.971 54 N HN 0.446 nan 8.380 nan 0.000 0.441 55 T N 1.155 115.804 114.554 0.160 0.000 2.728 55 T HA 0.067 4.417 4.350 0.000 0.000 0.296 55 T C 1.243 175.970 174.700 0.044 0.000 0.940 55 T CA -0.341 61.770 62.100 0.019 0.000 1.013 55 T CB 2.141 70.740 68.868 -0.447 0.000 0.912 55 T HN 0.146 nan 8.240 nan 0.000 0.484 56 E N 3.523 123.655 120.200 -0.113 0.000 2.068 56 E HA -0.259 4.091 4.350 0.000 0.000 0.207 56 E C 2.314 178.784 176.600 -0.217 0.000 1.032 56 E CA 1.951 58.094 56.400 -0.429 0.000 0.839 56 E CB -0.409 28.812 29.700 -0.797 0.000 0.758 56 E HN 0.854 nan 8.360 nan 0.000 0.457 57 G N -0.008 108.639 108.800 -0.256 0.000 2.476 57 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 57 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 57 G C 1.251 176.161 174.900 0.017 0.000 1.164 57 G CA 1.063 46.063 45.100 -0.167 0.000 0.768 57 G HN 0.247 nan 8.290 nan 0.000 0.560 58 F N 0.769 120.719 119.950 -0.000 0.000 2.293 58 F HA 0.148 4.675 4.527 0.000 0.000 0.300 58 F C 2.576 178.393 175.800 0.029 0.000 1.086 58 F CA -0.287 57.743 58.000 0.051 0.000 1.375 58 F CB -0.607 38.497 39.000 0.174 0.000 1.045 58 F HN 0.127 nan 8.300 nan 0.000 0.516 59 I N -0.556 120.151 120.570 0.229 0.000 2.333 59 I HA -0.243 3.927 4.170 0.000 0.000 0.246 59 I C 2.294 178.367 176.117 -0.073 0.000 1.106 59 I CA 0.907 62.292 61.300 0.141 0.000 1.411 59 I CB -0.451 37.669 38.000 0.200 0.000 1.082 59 I HN -0.021 nan 8.210 nan 0.000 0.420 60 I N 1.008 121.505 120.570 -0.122 0.000 2.151 60 I HA -0.365 3.805 4.170 0.000 0.000 0.243 60 I C 2.135 177.965 176.117 -0.478 0.000 1.080 60 I CA 1.556 62.694 61.300 -0.270 0.000 1.339 60 I CB -0.583 37.270 38.000 -0.244 0.000 1.039 60 I HN 0.255 nan 8.210 nan 0.000 0.409 61 D N 0.354 120.563 120.400 -0.318 0.000 2.133 61 D HA -0.231 4.409 4.640 0.000 0.000 0.195 61 D C 2.247 178.359 176.300 -0.313 0.000 0.997 61 D CA 1.284 55.095 54.000 -0.315 0.000 0.840 61 D CB -0.298 40.441 40.800 -0.101 0.000 0.947 61 D HN 0.168 nan 8.370 nan 0.000 0.452 62 R N 0.601 120.884 120.500 -0.362 0.000 2.115 62 R HA 0.037 4.377 4.340 0.000 0.000 0.230 62 R C 2.228 178.364 176.300 -0.274 0.000 1.111 62 R CA 0.608 56.420 56.100 -0.481 0.000 0.976 62 R CB -0.530 29.168 30.300 -1.003 0.000 0.870 62 R HN 0.184 nan 8.270 nan 0.000 0.445 63 I N -0.674 119.771 120.570 -0.208 0.000 2.439 63 I HA -0.229 3.941 4.170 0.000 0.000 0.251 63 I C 1.723 177.871 176.117 0.052 0.000 1.139 63 I CA 1.297 62.550 61.300 -0.077 0.000 1.438 63 I CB -0.238 37.726 38.000 -0.060 0.000 1.085 63 I HN 0.351 nan 8.210 nan 0.000 0.427 64 H N -0.543 118.474 119.070 -0.088 0.000 2.357 64 H HA -0.153 4.403 4.556 0.000 0.000 0.301 64 H C 2.093 177.382 175.328 -0.064 0.000 1.082 64 H CA 0.722 56.731 56.048 -0.065 0.000 1.342 64 H CB 0.141 29.871 29.762 -0.053 0.000 1.389 64 H HN 0.147 nan 8.280 nan 0.000 0.511 65 E N 1.605 121.823 120.200 0.029 0.000 2.097 65 E HA -0.180 4.170 4.350 0.000 0.000 0.196 65 E C 2.347 178.935 176.600 -0.021 0.000 1.000 65 E CA 1.325 57.710 56.400 -0.025 0.000 0.804 65 E CB -0.341 29.299 29.700 -0.101 0.000 0.740 65 E HN 0.448 nan 8.360 nan 0.000 0.454 66 A N 0.739 123.541 122.820 -0.030 0.000 1.933 66 A HA -0.206 4.114 4.320 0.000 0.000 0.218 66 A C 2.192 179.782 177.584 0.009 0.000 1.175 66 A CA 1.797 53.826 52.037 -0.013 0.000 0.628 66 A CB -0.503 18.488 19.000 -0.015 0.000 0.814 66 A HN 0.182 nan 8.150 nan 0.000 0.444 67 K N -0.565 119.844 120.400 0.015 0.000 2.057 67 K HA -0.091 4.229 4.320 0.000 0.000 0.206 67 K C 2.237 178.843 176.600 0.009 0.000 1.050 67 K CA 1.255 57.550 56.287 0.013 0.000 0.935 67 K CB -0.188 32.314 32.500 0.004 0.000 0.715 67 K HN 0.401 nan 8.250 nan 0.000 0.439 68 R N 0.739 121.244 120.500 0.008 0.000 2.241 68 R HA -0.122 4.218 4.340 0.000 0.000 0.224 68 R C 1.350 177.653 176.300 0.005 0.000 1.101 68 R CA 1.539 57.642 56.100 0.004 0.000 0.995 68 R CB 0.154 30.457 30.300 0.005 0.000 0.870 68 R HN 0.383 nan 8.270 nan 0.000 0.463 69 Q N -1.719 118.085 119.800 0.007 0.000 2.165 69 Q HA 0.201 4.541 4.340 0.000 0.000 0.245 69 Q C 0.300 176.311 176.000 0.018 0.000 0.841 69 Q CA 0.271 56.079 55.803 0.010 0.000 1.078 69 Q CB 1.103 29.845 28.738 0.006 0.000 1.169 69 Q HN 0.191 nan 8.270 nan 0.000 0.475 70 G N 0.836 109.649 108.800 0.021 0.000 2.225 70 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 70 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 70 G C 0.114 175.040 174.900 0.044 0.000 1.024 70 G CA 0.265 45.384 45.100 0.031 0.000 0.784 70 G HN 0.344 nan 8.290 nan 0.000 0.507 71 V N 0.044 119.985 119.914 0.044 0.000 2.585 71 V HA 0.452 4.572 4.120 0.000 0.000 0.296 71 V C 1.636 177.781 176.094 0.084 0.000 1.035 71 V CA 1.358 63.696 62.300 0.064 0.000 1.084 71 V CB 1.447 33.304 31.823 0.056 0.000 0.953 71 V HN 0.664 nan 8.190 nan 0.000 0.483 72 G N 4.021 112.894 108.800 0.123 0.000 3.393 72 G HA2 0.351 4.311 3.960 0.000 0.000 0.255 72 G HA3 0.351 4.311 3.960 0.000 0.000 0.255 72 G C -0.389 174.657 174.900 0.243 0.000 1.097 72 G CA 0.116 45.309 45.100 0.156 0.000 0.780 72 G HN 0.483 nan 8.290 nan 0.000 0.540 73 F N -0.624 119.355 119.950 0.049 0.000 2.714 73 F HA 0.408 4.935 4.527 0.000 0.000 0.313 73 F C -1.602 174.231 175.800 0.055 0.000 1.104 73 F CA -0.927 57.093 58.000 0.033 0.000 1.005 73 F CB 1.292 40.297 39.000 0.007 0.000 1.268 73 F HN -0.119 nan 8.300 nan 0.000 0.449 74 V N 5.028 125.108 119.914 0.278 0.000 2.604 74 V HA 0.685 4.805 4.120 0.000 0.000 0.305 74 V C -1.034 175.295 176.094 0.391 0.000 1.043 74 V CA -0.852 61.611 62.300 0.272 0.000 0.888 74 V CB 1.940 33.833 31.823 0.116 0.000 0.995 74 V HN 0.554 nan 8.190 nan 0.000 0.429 75 V N 6.195 126.291 119.914 0.303 0.000 2.384 75 V HA 0.576 4.696 4.120 0.000 0.000 0.287 75 V C -0.430 175.788 176.094 0.207 0.000 1.020 75 V CA -0.453 62.005 62.300 0.263 0.000 0.850 75 V CB 1.660 33.617 31.823 0.224 0.000 0.987 75 V HN 0.734 nan 8.190 nan 0.000 0.436 76 I N 4.659 125.326 120.570 0.161 0.000 2.512 76 I HA 0.501 4.671 4.170 0.000 0.000 0.287 76 I C -0.916 175.213 176.117 0.020 0.000 1.069 76 I CA -0.390 60.974 61.300 0.106 0.000 1.056 76 I CB 1.801 39.828 38.000 0.046 0.000 1.229 76 I HN 0.582 nan 8.210 nan 0.000 0.429 77 N N 5.991 124.726 118.700 0.058 0.000 2.546 77 N HA 0.416 5.156 4.740 0.000 0.000 0.238 77 N C 0.295 175.804 175.510 -0.001 0.000 0.984 77 N CA -0.145 52.877 53.050 -0.048 0.000 0.935 77 N CB 1.820 40.336 38.487 0.049 0.000 1.122 77 N HN 0.722 nan 8.380 nan 0.000 0.510 78 A N 2.529 125.322 122.820 -0.046 0.000 2.238 78 A HA 0.353 4.673 4.320 0.000 0.000 0.208 78 A C 1.420 179.008 177.584 0.006 0.000 1.177 78 A CA 0.643 52.695 52.037 0.025 0.000 0.804 78 A CB -0.877 18.151 19.000 0.045 0.000 0.823 78 A HN 0.880 nan 8.150 nan 0.000 0.482 79 G N -0.327 108.472 108.800 -0.002 0.000 2.634 79 G HA2 -0.185 3.775 3.960 0.000 0.000 0.309 79 G HA3 -0.185 3.775 3.960 0.000 0.000 0.309 79 G C 1.488 176.408 174.900 0.034 0.000 1.265 79 G CA 1.468 46.585 45.100 0.029 0.000 0.998 79 G HN 1.465 nan 8.290 nan 0.000 0.551 80 A N -1.765 121.051 122.820 -0.006 0.000 1.948 80 A HA 0.020 4.340 4.320 0.000 0.000 0.220 80 A C 2.206 179.887 177.584 0.161 0.000 1.177 80 A CA 2.682 54.791 52.037 0.121 0.000 0.636 80 A CB -0.606 18.411 19.000 0.028 0.000 0.815 80 A HN 0.901 nan 8.150 nan 0.000 0.449 81 Y N 1.337 121.677 120.300 0.067 0.000 2.315 81 Y HA -0.159 4.392 4.550 0.000 0.000 0.288 81 Y C 2.773 178.680 175.900 0.011 0.000 1.154 81 Y CA 1.029 59.153 58.100 0.041 0.000 1.229 81 Y CB -1.789 36.679 38.460 0.015 0.000 0.980 81 Y HN 0.370 nan 8.280 nan 0.000 0.540 82 T N -1.040 113.532 114.554 0.031 0.000 2.760 82 T HA -0.226 4.124 4.350 0.000 0.000 0.269 82 T C 1.249 175.921 174.700 -0.047 0.000 1.047 82 T CA 1.972 64.015 62.100 -0.093 0.000 1.139 82 T CB -0.323 68.309 68.868 -0.393 0.000 0.855 82 T HN 0.524 nan 8.240 nan 0.000 0.471 83 H N 0.324 119.563 119.070 0.282 0.000 2.553 83 H HA 0.217 4.773 4.556 0.000 0.000 0.265 83 H C 2.270 177.819 175.328 0.368 0.000 0.964 83 H CA 1.470 57.678 56.048 0.266 0.000 1.156 83 H CB 0.213 30.132 29.762 0.261 0.000 1.411 83 H HN 0.619 nan 8.280 nan 0.000 0.558 84 T N -3.731 111.087 114.554 0.441 0.000 2.992 84 T HA 0.074 4.424 4.350 0.000 0.000 0.255 84 T C 0.926 175.692 174.700 0.110 0.000 0.938 84 T CA -0.176 62.127 62.100 0.339 0.000 0.895 84 T CB -0.050 68.980 68.868 0.270 0.000 1.221 84 T HN 0.039 nan 8.240 nan 0.000 0.512 85 S N 1.629 117.372 115.700 0.071 0.000 2.409 85 S HA 0.443 4.913 4.470 0.000 0.000 0.308 85 S C 1.109 175.550 174.600 -0.265 0.000 1.080 85 S CA -0.579 57.533 58.200 -0.146 0.000 1.081 85 S CB 0.356 63.454 63.200 -0.170 0.000 1.009 85 S HN 0.256 nan 8.310 nan 0.000 0.502 86 V N 5.601 125.252 119.914 -0.438 0.000 2.591 86 V HA 0.037 4.157 4.120 0.000 0.000 0.249 86 V C 2.616 178.565 176.094 -0.242 0.000 1.053 86 V CA 1.905 63.914 62.300 -0.486 0.000 1.068 86 V CB -1.104 30.407 31.823 -0.520 0.000 0.689 86 V HN 0.877 nan 8.190 nan 0.000 0.462 87 G N 0.304 108.976 108.800 -0.212 0.000 2.442 87 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 87 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 87 G C 1.560 176.384 174.900 -0.127 0.000 1.141 87 G CA 1.095 46.105 45.100 -0.151 0.000 0.763 87 G HN 0.499 nan 8.290 nan 0.000 0.554 88 I N 0.294 120.776 120.570 -0.148 0.000 2.252 88 I HA -0.124 4.046 4.170 0.000 0.000 0.245 88 I C 2.823 178.853 176.117 -0.145 0.000 1.102 88 I CA 1.172 62.391 61.300 -0.134 0.000 1.385 88 I CB -0.234 37.695 38.000 -0.117 0.000 1.064 88 I HN 0.160 nan 8.210 nan 0.000 0.414 89 R N 1.227 121.657 120.500 -0.116 0.000 2.083 89 R HA -0.229 4.111 4.340 0.000 0.000 0.237 89 R C 1.637 177.902 176.300 -0.058 0.000 1.137 89 R CA 2.308 58.361 56.100 -0.079 0.000 0.951 89 R CB -0.353 29.956 30.300 0.015 0.000 0.851 89 R HN 0.250 nan 8.270 nan 0.000 0.434 90 D N 0.316 120.685 120.400 -0.051 0.000 2.219 90 D HA -0.042 4.598 4.640 0.000 0.000 0.205 90 D C 1.710 178.002 176.300 -0.013 0.000 0.970 90 D CA 1.252 55.236 54.000 -0.026 0.000 0.851 90 D CB -0.068 40.713 40.800 -0.033 0.000 0.943 90 D HN 0.447 nan 8.370 nan 0.000 0.488 91 A N 0.505 123.319 122.820 -0.010 0.000 1.873 91 A HA -0.101 4.219 4.320 0.000 0.000 0.215 91 A C 2.316 179.902 177.584 0.004 0.000 1.186 91 A CA 0.807 52.881 52.037 0.061 0.000 0.616 91 A CB -0.750 18.286 19.000 0.061 0.000 0.823 91 A HN 0.192 nan 8.150 nan 0.000 0.442 92 L N -0.636 120.535 121.223 -0.087 0.000 2.012 92 L HA -0.204 4.136 4.340 0.000 0.000 0.210 92 L C 2.621 179.490 176.870 -0.001 0.000 1.073 92 L CA 1.234 56.008 54.840 -0.110 0.000 0.748 92 L CB -0.532 41.304 42.059 -0.372 0.000 0.891 92 L HN 0.370 nan 8.230 nan 0.000 0.431 93 L N -0.769 120.463 121.223 0.015 0.000 2.027 93 L HA -0.112 4.228 4.340 0.000 0.000 0.206 93 L C 2.639 179.517 176.870 0.013 0.000 1.074 93 L CA 1.401 56.268 54.840 0.044 0.000 0.745 93 L CB -1.053 41.035 42.059 0.048 0.000 0.898 93 L HN 0.330 nan 8.230 nan 0.000 0.433 94 G N -0.771 108.023 108.800 -0.010 0.000 2.448 94 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 94 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 94 G C 1.608 176.476 174.900 -0.054 0.000 1.127 94 G CA 1.247 46.323 45.100 -0.039 0.000 0.766 94 G HN 0.464 nan 8.290 nan 0.000 0.552 95 T N -2.714 111.816 114.554 -0.040 0.000 3.081 95 T HA 0.438 4.788 4.350 0.000 0.000 0.255 95 T C 1.528 176.222 174.700 -0.010 0.000 1.113 95 T CA 1.043 63.121 62.100 -0.037 0.000 1.082 95 T CB -0.067 68.792 68.868 -0.015 0.000 0.939 95 T HN 1.411 nan 8.240 nan 0.000 0.506 96 A N 0.593 123.416 122.820 0.004 0.000 2.800 96 A HA -0.089 4.231 4.320 0.000 0.000 0.292 96 A C 0.123 177.717 177.584 0.016 0.000 1.474 96 A CA 0.532 52.580 52.037 0.018 0.000 0.744 96 A CB -2.768 16.242 19.000 0.015 0.000 1.044 96 A HN 0.715 nan 8.150 nan 0.000 0.489 97 I N 1.508 122.087 120.570 0.014 0.000 2.339 97 I HA 0.360 4.530 4.170 0.000 0.000 0.290 97 I C -1.654 174.423 176.117 -0.067 0.000 0.994 97 I CA -2.373 58.917 61.300 -0.018 0.000 1.191 97 I CB 1.424 39.418 38.000 -0.009 0.000 1.343 97 I HN 0.189 nan 8.210 nan 0.000 0.458 98 P HA 0.122 nan 4.420 nan 0.000 0.268 98 P C -1.025 175.750 177.300 -0.875 0.000 1.208 98 P CA 0.236 62.989 63.100 -0.577 0.000 0.777 98 P CB 0.384 31.587 31.700 -0.830 0.000 0.875 99 F N -0.477 118.991 119.950 -0.802 0.000 2.645 99 F HA 0.704 5.231 4.527 0.000 0.000 0.310 99 F C -1.400 174.292 175.800 -0.181 0.000 1.102 99 F CA -1.499 56.205 58.000 -0.492 0.000 0.952 99 F CB 0.953 39.824 39.000 -0.214 0.000 1.326 99 F HN 0.048 nan 8.300 nan 0.000 0.456 100 I N 1.746 122.434 120.570 0.196 0.000 2.433 100 I HA 0.287 4.457 4.170 0.000 0.000 0.292 100 I C -0.605 175.613 176.117 0.168 0.000 1.001 100 I CA -0.682 60.676 61.300 0.098 0.000 1.119 100 I CB 1.956 40.029 38.000 0.122 0.000 1.289 100 I HN 0.757 nan 8.210 nan 0.000 0.438 101 E N 5.868 126.128 120.200 0.100 0.000 2.223 101 E HA 0.345 4.695 4.350 0.000 0.000 0.282 101 E C -1.255 175.270 176.600 -0.124 0.000 1.046 101 E CA -0.474 55.943 56.400 0.029 0.000 0.857 101 E CB 1.129 30.867 29.700 0.064 0.000 1.055 101 E HN 0.324 nan 8.360 nan 0.000 0.409 102 V N 5.322 125.087 119.914 -0.248 0.000 2.532 102 V HA 0.252 4.372 4.120 0.000 0.000 0.295 102 V C -0.259 175.500 176.094 -0.557 0.000 1.041 102 V CA -0.618 61.448 62.300 -0.390 0.000 0.926 102 V CB 1.504 32.956 31.823 -0.619 0.000 0.992 102 V HN 0.683 nan 8.190 nan 0.000 0.457 103 H N 4.339 123.310 119.070 -0.165 0.000 2.906 103 H HA 0.411 4.967 4.556 0.000 0.000 0.324 103 H C 0.786 176.050 175.328 -0.106 0.000 0.973 103 H CA -0.510 55.475 56.048 -0.105 0.000 1.321 103 H CB 1.866 31.600 29.762 -0.046 0.000 1.535 103 H HN 0.518 nan 8.280 nan 0.000 0.518 104 I N 1.676 122.251 120.570 0.008 0.000 2.113 104 I HA -0.289 3.881 4.170 0.000 0.000 0.242 104 I C 1.610 177.776 176.117 0.081 0.000 1.057 104 I CA 1.791 63.123 61.300 0.053 0.000 1.314 104 I CB -0.064 38.014 38.000 0.130 0.000 1.022 104 I HN 0.525 nan 8.210 nan 0.000 0.408 105 T N -2.078 112.531 114.554 0.093 0.000 2.936 105 T HA 0.182 4.532 4.350 0.000 0.000 0.282 105 T C -0.006 174.718 174.700 0.040 0.000 1.003 105 T CA -0.850 61.288 62.100 0.063 0.000 1.005 105 T CB 1.237 70.133 68.868 0.048 0.000 1.097 105 T HN 0.240 nan 8.240 nan 0.000 0.532 106 N N 1.312 120.028 118.700 0.026 0.000 2.482 106 N HA 0.182 4.922 4.740 0.000 0.000 0.242 106 N C 1.633 177.113 175.510 -0.049 0.000 1.100 106 N CA -0.540 52.522 53.050 0.020 0.000 0.946 106 N CB 0.862 39.384 38.487 0.058 0.000 1.227 106 N HN 0.619 nan 8.380 nan 0.000 0.508 107 V N 1.955 121.758 119.914 -0.186 0.000 2.469 107 V HA -0.236 3.884 4.120 0.000 0.000 0.251 107 V C 1.709 177.666 176.094 -0.228 0.000 1.064 107 V CA 1.294 63.408 62.300 -0.311 0.000 1.066 107 V CB -0.871 30.634 31.823 -0.531 0.000 0.667 107 V HN 0.746 nan 8.190 nan 0.000 0.461 108 H N 0.387 119.461 119.070 0.006 0.000 2.489 108 H HA -0.068 4.488 4.556 0.000 0.000 0.293 108 H C 2.322 177.684 175.328 0.056 0.000 1.066 108 H CA 1.894 57.927 56.048 -0.025 0.000 1.305 108 H CB -0.053 29.609 29.762 -0.167 0.000 1.386 108 H HN 0.566 nan 8.280 nan 0.000 0.551 109 Q N 0.316 120.170 119.800 0.091 0.000 2.297 109 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 109 Q C 1.047 177.059 176.000 0.020 0.000 0.962 109 Q CA 0.556 56.389 55.803 0.050 0.000 0.879 109 Q CB 0.437 29.185 28.738 0.018 0.000 0.947 109 Q HN 0.327 nan 8.270 nan 0.000 0.462 110 R N 0.128 120.609 120.500 -0.031 0.000 2.523 110 R HA 0.188 4.528 4.340 0.000 0.000 0.229 110 R C -0.327 175.806 176.300 -0.278 0.000 1.265 110 R CA -0.710 55.297 56.100 -0.155 0.000 1.081 110 R CB 0.454 30.616 30.300 -0.230 0.000 1.540 110 R HN 0.002 nan 8.270 nan 0.000 0.560 111 E N 1.279 121.234 120.200 -0.408 0.000 2.437 111 E HA -0.061 4.289 4.350 0.000 0.000 0.263 111 E C -1.871 174.235 176.600 -0.824 0.000 1.030 111 E CA -0.557 55.553 56.400 -0.485 0.000 0.934 111 E CB 0.179 29.605 29.700 -0.457 0.000 0.943 111 E HN 0.284 nan 8.360 nan 0.000 0.444 112 P HA -0.183 nan 4.420 nan 0.000 0.216 112 P C 0.922 177.889 177.300 -0.555 0.000 1.150 112 P CA 1.013 63.684 63.100 -0.715 0.000 0.837 112 P CB -0.055 31.535 31.700 -0.184 0.000 0.786 113 F N 0.258 120.014 119.950 -0.324 0.000 2.225 113 F HA -0.171 4.356 4.527 0.000 0.000 0.302 113 F C 1.611 177.165 175.800 -0.411 0.000 1.068 113 F CA 1.154 58.991 58.000 -0.270 0.000 1.327 113 F CB -1.323 37.561 39.000 -0.192 0.000 1.043 113 F HN -0.190 nan 8.300 nan 0.000 0.506 114 R N -0.354 119.453 120.500 -1.155 0.000 2.299 114 R HA -0.006 4.334 4.340 0.000 0.000 0.197 114 R C 1.549 177.570 176.300 -0.465 0.000 0.971 114 R CA 0.509 55.927 56.100 -1.137 0.000 1.030 114 R CB -0.604 29.018 30.300 -1.131 0.000 0.932 114 R HN 0.421 nan 8.270 nan 0.000 0.477 115 H N 1.182 120.070 119.070 -0.304 0.000 2.423 115 H HA -0.012 4.544 4.556 0.000 0.000 0.297 115 H C 0.521 175.833 175.328 -0.027 0.000 1.075 115 H CA 0.720 56.678 56.048 -0.149 0.000 1.342 115 H CB 0.024 29.757 29.762 -0.048 0.000 1.395 115 H HN 0.150 nan 8.280 nan 0.000 0.530 116 Q N 1.125 120.985 119.800 0.100 0.000 2.261 116 Q HA 0.372 4.712 4.340 0.000 0.000 0.252 116 Q C 0.073 176.158 176.000 0.142 0.000 0.915 116 Q CA -0.311 55.533 55.803 0.068 0.000 0.915 116 Q CB 2.353 31.074 28.738 -0.028 0.000 1.204 116 Q HN 0.102 nan 8.270 nan 0.000 0.421 117 S N 1.515 117.242 115.700 0.044 0.000 2.521 117 S HA 0.443 4.913 4.470 0.000 0.000 0.295 117 S C -0.610 173.978 174.600 -0.020 0.000 1.098 117 S CA -0.584 57.654 58.200 0.065 0.000 0.999 117 S CB 0.647 63.920 63.200 0.121 0.000 1.034 117 S HN 0.521 nan 8.310 nan 0.000 0.483 118 Y N 3.608 123.967 120.300 0.098 0.000 2.490 118 Y HA 0.323 4.873 4.550 0.000 0.000 0.281 118 Y C 1.296 177.255 175.900 0.098 0.000 1.174 118 Y CA 0.231 58.382 58.100 0.086 0.000 1.295 118 Y CB -0.015 38.481 38.460 0.060 0.000 1.062 118 Y HN 0.556 nan 8.280 nan 0.000 0.522 119 L N -2.604 118.766 121.223 0.244 0.000 2.388 119 L HA -0.015 4.325 4.340 0.000 0.000 0.209 119 L C 2.292 179.337 176.870 0.291 0.000 1.061 119 L CA 0.289 55.312 54.840 0.304 0.000 0.834 119 L CB -0.516 41.716 42.059 0.287 0.000 1.029 119 L HN -0.073 nan 8.230 nan 0.000 0.473 120 S N 0.976 116.788 115.700 0.186 0.000 2.381 120 S HA -0.246 4.224 4.470 0.000 0.000 0.230 120 S C 1.547 176.185 174.600 0.065 0.000 1.052 120 S CA 2.155 60.425 58.200 0.115 0.000 1.068 120 S CB -0.465 62.798 63.200 0.105 0.000 0.918 120 S HN 0.643 nan 8.310 nan 0.000 0.448 121 D N -0.145 120.301 120.400 0.076 0.000 2.363 121 D HA -0.045 4.595 4.640 0.000 0.000 0.220 121 D C 1.075 177.395 176.300 0.032 0.000 0.994 121 D CA 0.574 54.601 54.000 0.044 0.000 0.890 121 D CB -0.040 40.789 40.800 0.049 0.000 0.906 121 D HN 0.261 nan 8.370 nan 0.000 0.530 122 K N 0.195 120.634 120.400 0.064 0.000 2.358 122 K HA 0.349 4.669 4.320 0.000 0.000 0.200 122 K C 0.537 176.981 176.600 -0.261 0.000 1.030 122 K CA -0.232 56.072 56.287 0.028 0.000 1.097 122 K CB 1.506 34.128 32.500 0.203 0.000 0.862 122 K HN 0.147 nan 8.250 nan 0.000 0.534 123 A N 0.637 123.221 122.820 -0.394 0.000 2.287 123 A HA 0.290 4.610 4.320 0.000 0.000 0.273 123 A C 1.597 178.884 177.584 -0.496 0.000 1.091 123 A CA -0.437 51.072 52.037 -0.880 0.000 0.817 123 A CB 0.675 19.340 19.000 -0.558 0.000 1.069 123 A HN -0.090 nan 8.150 nan 0.000 0.492 124 V N 0.384 119.988 119.914 -0.517 0.000 2.307 124 V HA 0.136 4.256 4.120 0.000 0.000 0.245 124 V C 1.276 177.239 176.094 -0.218 0.000 1.045 124 V CA 2.335 64.483 62.300 -0.253 0.000 1.024 124 V CB -1.000 30.730 31.823 -0.155 0.000 0.651 124 V HN 1.161 nan 8.190 nan 0.000 0.449 125 A N -1.346 121.319 122.820 -0.258 0.000 2.609 125 A HA 0.738 5.058 4.320 0.000 0.000 0.291 125 A C -1.504 175.996 177.584 -0.141 0.000 1.096 125 A CA -0.164 51.750 52.037 -0.205 0.000 0.684 125 A CB 2.204 21.031 19.000 -0.288 0.000 1.282 125 A HN 0.409 nan 8.150 nan 0.000 0.412 126 V N 1.583 121.447 119.914 -0.083 0.000 2.569 126 V HA 0.705 4.825 4.120 0.000 0.000 0.301 126 V C -1.548 174.540 176.094 -0.010 0.000 1.044 126 V CA -0.452 61.837 62.300 -0.018 0.000 0.874 126 V CB 1.042 32.894 31.823 0.048 0.000 1.002 126 V HN 0.729 nan 8.190 nan 0.000 0.424 127 I N 7.273 127.830 120.570 -0.021 0.000 2.433 127 I HA 0.688 4.858 4.170 0.000 0.000 0.292 127 I C -0.514 175.617 176.117 0.024 0.000 1.001 127 I CA -0.574 60.712 61.300 -0.022 0.000 1.119 127 I CB 1.753 39.703 38.000 -0.084 0.000 1.289 127 I HN 0.912 nan 8.210 nan 0.000 0.438 128 C N 3.034 122.374 119.300 0.065 0.000 2.716 128 C HA 0.804 5.264 4.460 0.000 0.000 0.366 128 C C 0.532 175.575 174.990 0.088 0.000 1.073 128 C CA 0.080 59.165 59.018 0.111 0.000 1.260 128 C CB 0.607 28.459 27.740 0.187 0.000 1.755 128 C HN 1.211 nan 8.230 nan 0.000 0.475 129 G N 2.754 111.599 108.800 0.075 0.000 2.138 129 G HA2 -0.129 3.831 3.960 0.000 0.000 0.193 129 G HA3 -0.129 3.831 3.960 0.000 0.000 0.193 129 G C -0.183 174.762 174.900 0.076 0.000 0.998 129 G CA 0.253 45.396 45.100 0.070 0.000 0.668 129 G HN 1.351 nan 8.290 nan 0.000 0.516 130 L N 1.385 122.655 121.223 0.078 0.000 2.685 130 L HA 0.566 4.906 4.340 0.000 0.000 0.233 130 L C 1.817 178.781 176.870 0.156 0.000 1.173 130 L CA 1.409 56.323 54.840 0.124 0.000 0.961 130 L CB -0.521 41.608 42.059 0.116 0.000 1.217 130 L HN 1.406 nan 8.230 nan 0.000 0.478 131 G N -0.632 108.238 108.800 0.117 0.000 2.574 131 G HA2 -0.358 3.602 3.960 0.000 0.000 0.282 131 G HA3 -0.358 3.602 3.960 0.000 0.000 0.282 131 G C 0.958 175.954 174.900 0.161 0.000 1.257 131 G CA 0.027 45.206 45.100 0.133 0.000 0.956 131 G HN -0.011 nan 8.290 nan 0.000 0.560 132 V N 0.098 120.137 119.914 0.208 0.000 2.515 132 V HA -0.090 4.030 4.120 0.000 0.000 0.250 132 V C 2.270 178.547 176.094 0.307 0.000 1.058 132 V CA 2.724 65.198 62.300 0.290 0.000 1.064 132 V CB -0.860 31.095 31.823 0.219 0.000 0.675 132 V HN 0.638 nan 8.190 nan 0.000 0.461 133 Y N 1.959 122.331 120.300 0.120 0.000 2.228 133 Y HA -0.283 4.267 4.550 0.000 0.000 0.285 133 Y C 2.197 178.143 175.900 0.077 0.000 1.178 133 Y CA 1.557 59.711 58.100 0.090 0.000 1.202 133 Y CB -0.915 37.580 38.460 0.058 0.000 0.974 133 Y HN 0.236 nan 8.280 nan 0.000 0.527 134 G N -1.086 107.668 108.800 -0.076 0.000 2.469 134 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 134 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 134 G C 1.416 176.185 174.900 -0.218 0.000 1.150 134 G CA 1.267 46.244 45.100 -0.206 0.000 0.763 134 G HN 0.534 nan 8.290 nan 0.000 0.561 135 Y N 1.143 121.397 120.300 -0.076 0.000 2.114 135 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 135 Y C 3.364 179.201 175.900 -0.105 0.000 1.165 135 Y CA 1.738 59.802 58.100 -0.060 0.000 1.148 135 Y CB -1.039 37.410 38.460 -0.018 0.000 0.972 135 Y HN 0.121 nan 8.280 nan 0.000 0.504 136 T N -0.118 114.445 114.554 0.016 0.000 2.665 136 T HA -0.278 4.072 4.350 0.000 0.000 0.268 136 T C 2.166 176.755 174.700 -0.184 0.000 1.035 136 T CA 1.570 63.623 62.100 -0.078 0.000 1.151 136 T CB -0.671 68.162 68.868 -0.058 0.000 0.862 136 T HN 0.494 nan 8.240 nan 0.000 0.438 137 A N 1.175 123.763 122.820 -0.386 0.000 1.929 137 A HA 0.300 4.620 4.320 0.000 0.000 0.216 137 A C 2.657 180.175 177.584 -0.110 0.000 1.176 137 A CA 1.595 53.466 52.037 -0.276 0.000 0.628 137 A CB -1.046 17.729 19.000 -0.376 0.000 0.816 137 A HN 0.492 nan 8.150 nan 0.000 0.444 138 A N 0.132 122.888 122.820 -0.107 0.000 1.917 138 A HA -0.182 4.138 4.320 0.000 0.000 0.219 138 A C 2.107 179.670 177.584 -0.034 0.000 1.182 138 A CA 1.799 53.807 52.037 -0.048 0.000 0.633 138 A CB -0.617 18.368 19.000 -0.025 0.000 0.819 138 A HN 0.504 nan 8.150 nan 0.000 0.448 139 I N -0.868 119.686 120.570 -0.025 0.000 2.286 139 I HA -0.166 4.004 4.170 0.000 0.000 0.245 139 I C 2.466 178.550 176.117 -0.056 0.000 1.104 139 I CA 1.003 62.282 61.300 -0.035 0.000 1.397 139 I CB -0.253 37.752 38.000 0.009 0.000 1.072 139 I HN 0.251 nan 8.210 nan 0.000 0.417 140 E N 0.169 120.352 120.200 -0.029 0.000 2.130 140 E HA -0.286 4.064 4.350 0.000 0.000 0.196 140 E C 1.980 178.560 176.600 -0.034 0.000 0.998 140 E CA 1.590 57.978 56.400 -0.020 0.000 0.806 140 E CB -0.374 29.330 29.700 0.007 0.000 0.738 140 E HN 0.563 nan 8.360 nan 0.000 0.459 141 Y N 0.710 120.924 120.300 -0.143 0.000 2.220 141 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 141 Y C 2.224 177.969 175.900 -0.258 0.000 1.129 141 Y CA 1.517 59.532 58.100 -0.141 0.000 1.161 141 Y CB -0.277 38.111 38.460 -0.121 0.000 0.997 141 Y HN 0.017 nan 8.280 nan 0.000 0.522 142 A N 0.500 123.104 122.820 -0.359 0.000 1.858 142 A HA -0.185 4.135 4.320 0.000 0.000 0.216 142 A C 2.202 179.544 177.584 -0.403 0.000 1.190 142 A CA 1.907 53.408 52.037 -0.893 0.000 0.617 142 A CB -1.245 17.239 19.000 -0.859 0.000 0.827 142 A HN 0.533 nan 8.150 nan 0.000 0.443 143 L N -0.407 120.684 121.223 -0.219 0.000 2.353 143 L HA -0.132 4.208 4.340 0.000 0.000 0.220 143 L C 0.974 177.785 176.870 -0.098 0.000 1.133 143 L CA 0.791 55.565 54.840 -0.110 0.000 0.798 143 L CB -0.430 41.587 42.059 -0.070 0.000 0.922 143 L HN 0.364 nan 8.230 nan 0.000 0.445 144 N N -1.734 116.874 118.700 -0.154 0.000 2.235 144 N HA 0.017 4.758 4.740 0.000 0.000 0.209 144 N C -0.326 175.080 175.510 -0.174 0.000 1.122 144 N CA -0.083 52.873 53.050 -0.157 0.000 0.845 144 N CB 0.137 38.507 38.487 -0.195 0.000 1.004 144 N HN 0.145 nan 8.380 nan 0.000 0.499 145 Y N 2.083 122.214 120.300 -0.283 0.000 2.319 145 Y HA 0.187 4.737 4.550 0.000 0.000 0.328 145 Y C 0.281 176.151 175.900 -0.049 0.000 1.133 145 Y CA -0.621 57.367 58.100 -0.186 0.000 1.265 145 Y CB 0.541 38.984 38.460 -0.028 0.000 1.218 145 Y HN 0.037 nan 8.280 nan 0.000 0.508 146 Q N 4.875 124.461 119.800 -0.357 0.000 2.299 146 Q HA 0.333 4.673 4.340 0.000 0.000 0.246 146 Q C -0.378 175.578 176.000 -0.073 0.000 0.935 146 Q CA -0.557 55.139 55.803 -0.177 0.000 0.887 146 Q CB 1.363 29.990 28.738 -0.185 0.000 1.223 146 Q HN 0.683 nan 8.270 nan 0.000 0.439 147 L N 0.000 121.241 121.223 0.030 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.900 54.840 0.100 0.000 0.813 147 L CB 0.000 42.104 42.059 0.076 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502