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 1ifv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFAFEDEHP SAVAQAKLFK ALTKDSDDII PKVIEQIQSV EIVEGNGGPG DATA SEQUENCE TVKKITASHG GHTSYVLHKI DAIDEASFEY NYSIVGGTGL DESLEKITFE DATA SEQUENCE SKLLSGPDGG SIGKIKVKFH TKGDVLSDAV REEAKARGTG LFKAVEGYVL DATA SEQUENCE ANPNY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.993 174.900 0.156 0.000 0.946 1 G CA 0.000 45.178 45.100 0.130 0.000 0.502 2 V N 0.760 120.628 119.914 -0.077 0.000 2.409 2 V HA 0.500 4.620 4.120 0.000 0.000 0.290 2 V C -1.084 174.905 176.094 -0.176 0.000 1.017 2 V CA -0.464 61.755 62.300 -0.134 0.000 0.841 2 V CB 0.828 32.471 31.823 -0.300 0.000 1.003 2 V HN 0.538 nan 8.190 nan 0.000 0.426 3 F N 3.365 123.243 119.950 -0.120 0.000 2.361 3 F HA 0.751 5.278 4.527 0.000 0.000 0.364 3 F C 0.654 176.328 175.800 -0.211 0.000 1.120 3 F CA -0.637 57.284 58.000 -0.131 0.000 1.102 3 F CB 1.518 40.561 39.000 0.072 0.000 1.183 3 F HN 0.530 nan 8.300 nan 0.000 0.476 4 A N 4.664 127.257 122.820 -0.378 0.000 2.288 4 A HA 0.815 5.135 4.320 0.000 0.000 0.320 4 A C -1.301 175.831 177.584 -0.754 0.000 1.217 4 A CA -0.384 51.414 52.037 -0.398 0.000 0.840 4 A CB 0.370 19.208 19.000 -0.270 0.000 1.179 4 A HN 0.617 nan 8.150 nan 0.000 0.504 5 F N 0.301 120.284 119.950 0.054 0.000 2.563 5 F HA 0.633 5.160 4.527 0.000 0.000 0.316 5 F C 0.299 176.103 175.800 0.007 0.000 1.076 5 F CA -0.459 57.573 58.000 0.054 0.000 0.921 5 F CB 2.384 41.456 39.000 0.120 0.000 1.209 5 F HN 0.678 nan 8.300 nan 0.000 0.462 6 E N 1.185 121.474 120.200 0.149 0.000 2.293 6 E HA 0.513 4.863 4.350 0.000 0.000 0.270 6 E C -1.904 174.726 176.600 0.050 0.000 0.879 6 E CA -0.648 55.792 56.400 0.066 0.000 0.756 6 E CB 1.785 31.492 29.700 0.011 0.000 1.208 6 E HN 0.567 nan 8.360 nan 0.000 0.428 7 D N 1.683 122.082 120.400 -0.003 0.000 2.552 7 D HA 0.393 5.034 4.640 0.000 0.000 0.239 7 D C -1.197 174.964 176.300 -0.232 0.000 1.139 7 D CA -0.441 53.489 54.000 -0.117 0.000 0.914 7 D CB 1.667 42.393 40.800 -0.123 0.000 1.461 7 D HN 0.297 nan 8.370 nan 0.000 0.462 8 E N 0.062 120.034 120.200 -0.380 0.000 2.272 8 E HA 0.362 4.712 4.350 0.000 0.000 0.269 8 E C -0.982 175.303 176.600 -0.526 0.000 0.877 8 E CA -0.787 55.419 56.400 -0.323 0.000 0.755 8 E CB 1.984 31.599 29.700 -0.142 0.000 1.192 8 E HN 0.327 nan 8.360 nan 0.000 0.422 9 H N 2.840 121.883 119.070 -0.046 0.000 2.887 9 H HA 0.253 4.809 4.556 0.000 0.000 0.300 9 H C -2.386 173.000 175.328 0.097 0.000 1.038 9 H CA -1.927 54.136 56.048 0.025 0.000 1.352 9 H CB 1.242 30.996 29.762 -0.013 0.000 1.473 9 H HN 0.282 nan 8.280 nan 0.000 0.503 10 P HA 0.103 nan 4.420 nan 0.000 0.275 10 P C -0.022 177.386 177.300 0.180 0.000 1.228 10 P CA -0.164 63.020 63.100 0.139 0.000 0.786 10 P CB 1.641 33.392 31.700 0.086 0.000 0.927 11 S N 0.360 116.151 115.700 0.151 0.000 2.556 11 S HA 0.579 5.049 4.470 0.000 0.000 0.271 11 S C 0.390 175.037 174.600 0.078 0.000 1.135 11 S CA -0.246 58.032 58.200 0.131 0.000 0.858 11 S CB 1.194 64.499 63.200 0.175 0.000 1.114 11 S HN 0.388 nan 8.310 nan 0.000 0.468 12 A N 2.282 125.133 122.820 0.051 0.000 2.275 12 A HA 0.450 4.770 4.320 0.000 0.000 0.212 12 A C 0.313 177.910 177.584 0.022 0.000 1.201 12 A CA 0.155 52.211 52.037 0.032 0.000 0.843 12 A CB -0.225 18.789 19.000 0.023 0.000 0.873 12 A HN 0.703 nan 8.150 nan 0.000 0.492 13 V N 1.196 121.124 119.914 0.023 0.000 2.530 13 V HA 0.457 4.577 4.120 0.000 0.000 0.282 13 V C 0.980 177.077 176.094 0.005 0.000 1.048 13 V CA -0.535 61.772 62.300 0.013 0.000 0.997 13 V CB 0.634 32.460 31.823 0.006 0.000 0.987 13 V HN 0.476 nan 8.190 nan 0.000 0.477 14 A N 3.848 126.664 122.820 -0.006 0.000 2.483 14 A HA 0.140 4.460 4.320 0.000 0.000 0.238 14 A C 1.205 178.736 177.584 -0.089 0.000 1.070 14 A CA 0.041 52.057 52.037 -0.036 0.000 0.770 14 A CB 0.046 19.034 19.000 -0.021 0.000 1.008 14 A HN 0.974 nan 8.150 nan 0.000 0.497 15 Q N 1.750 121.427 119.800 -0.206 0.000 2.045 15 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 15 Q C 2.399 178.106 176.000 -0.488 0.000 0.991 15 Q CA 2.123 57.642 55.803 -0.473 0.000 0.851 15 Q CB -0.408 27.764 28.738 -0.944 0.000 0.911 15 Q HN 0.949 nan 8.270 nan 0.000 0.418 16 A N 1.116 123.719 122.820 -0.361 0.000 1.940 16 A HA -0.261 4.059 4.320 0.000 0.000 0.219 16 A C 2.011 179.662 177.584 0.111 0.000 1.176 16 A CA 1.840 53.887 52.037 0.016 0.000 0.631 16 A CB -0.436 18.646 19.000 0.137 0.000 0.814 16 A HN 0.236 nan 8.150 nan 0.000 0.446 17 K N -1.078 119.352 120.400 0.049 0.000 2.062 17 K HA -0.048 4.272 4.320 0.000 0.000 0.205 17 K C 1.886 178.556 176.600 0.115 0.000 1.051 17 K CA 1.213 57.551 56.287 0.085 0.000 0.941 17 K CB -0.225 32.311 32.500 0.060 0.000 0.719 17 K HN 0.343 nan 8.250 nan 0.000 0.440 18 L N 0.497 121.762 121.223 0.070 0.000 2.056 18 L HA -0.052 4.288 4.340 0.000 0.000 0.207 18 L C 1.881 178.799 176.870 0.079 0.000 1.078 18 L CA 1.531 56.401 54.840 0.051 0.000 0.749 18 L CB -0.716 41.367 42.059 0.038 0.000 0.901 18 L HN 0.168 nan 8.230 nan 0.000 0.433 19 F N 0.772 120.719 119.950 -0.005 0.000 2.095 19 F HA -0.244 4.283 4.527 0.000 0.000 0.298 19 F C 2.609 178.429 175.800 0.033 0.000 1.104 19 F CA 2.325 60.358 58.000 0.055 0.000 1.232 19 F CB -0.332 38.776 39.000 0.180 0.000 0.987 19 F HN 0.148 nan 8.300 nan 0.000 0.475 20 K N 0.277 120.764 120.400 0.145 0.000 2.057 20 K HA -0.179 4.141 4.320 0.000 0.000 0.207 20 K C 2.181 178.767 176.600 -0.024 0.000 1.049 20 K CA 1.319 57.639 56.287 0.055 0.000 0.931 20 K CB -0.451 32.129 32.500 0.135 0.000 0.714 20 K HN 0.316 nan 8.250 nan 0.000 0.440 21 A N 1.557 124.401 122.820 0.041 0.000 1.902 21 A HA -0.109 4.212 4.320 0.000 0.000 0.217 21 A C 2.176 179.649 177.584 -0.185 0.000 1.181 21 A CA 1.226 53.259 52.037 -0.006 0.000 0.623 21 A CB -0.579 18.417 19.000 -0.007 0.000 0.818 21 A HN 0.332 nan 8.150 nan 0.000 0.443 22 L N -0.374 120.695 121.223 -0.257 0.000 2.046 22 L HA -0.157 4.183 4.340 0.000 0.000 0.208 22 L C 2.903 179.379 176.870 -0.657 0.000 1.077 22 L CA 1.942 56.553 54.840 -0.383 0.000 0.747 22 L CB -0.557 41.299 42.059 -0.339 0.000 0.896 22 L HN 0.700 nan 8.230 nan 0.000 0.432 23 T N -4.836 109.276 114.554 -0.736 0.000 3.023 23 T HA 0.036 4.387 4.350 0.000 0.000 0.249 23 T C 1.718 176.208 174.700 -0.350 0.000 1.050 23 T CA 0.059 61.717 62.100 -0.736 0.000 1.088 23 T CB 0.262 68.607 68.868 -0.872 0.000 0.946 23 T HN 0.167 nan 8.240 nan 0.000 0.480 24 K N 0.285 120.551 120.400 -0.223 0.000 2.399 24 K HA 0.208 4.528 4.320 0.000 0.000 0.196 24 K C 0.765 177.320 176.600 -0.075 0.000 1.117 24 K CA 0.373 56.597 56.287 -0.105 0.000 0.965 24 K CB 0.705 33.181 32.500 -0.040 0.000 0.983 24 K HN 0.191 nan 8.250 nan 0.000 0.531 25 D N 0.195 120.547 120.400 -0.080 0.000 2.433 25 D HA 0.002 4.643 4.640 0.000 0.000 0.211 25 D C 1.377 177.575 176.300 -0.170 0.000 1.114 25 D CA 0.335 54.292 54.000 -0.071 0.000 0.837 25 D CB 0.860 41.688 40.800 0.046 0.000 0.984 25 D HN 0.049 nan 8.370 nan 0.000 0.505 26 S N 0.542 116.126 115.700 -0.194 0.000 2.423 26 S HA -0.144 4.326 4.470 0.000 0.000 0.231 26 S C 1.401 175.883 174.600 -0.196 0.000 1.014 26 S CA 0.802 58.870 58.200 -0.220 0.000 0.965 26 S CB 0.032 63.105 63.200 -0.210 0.000 0.785 26 S HN -0.042 nan 8.310 nan 0.000 0.495 27 D N 2.179 122.485 120.400 -0.156 0.000 2.178 27 D HA -0.055 4.585 4.640 0.000 0.000 0.201 27 D C 1.303 177.518 176.300 -0.143 0.000 0.980 27 D CA 1.195 55.115 54.000 -0.133 0.000 0.842 27 D CB -0.321 40.421 40.800 -0.097 0.000 0.948 27 D HN 0.516 nan 8.370 nan 0.000 0.472 28 D N -0.182 120.121 120.400 -0.162 0.000 2.240 28 D HA 0.046 4.686 4.640 0.000 0.000 0.206 28 D C 2.329 178.469 176.300 -0.266 0.000 0.963 28 D CA 0.127 54.023 54.000 -0.172 0.000 0.863 28 D CB 0.228 40.943 40.800 -0.141 0.000 0.973 28 D HN 0.276 nan 8.370 nan 0.000 0.501 29 I N 0.937 121.282 120.570 -0.376 0.000 2.193 29 I HA -0.151 4.019 4.170 0.000 0.000 0.240 29 I C 2.495 178.395 176.117 -0.362 0.000 1.084 29 I CA 0.598 61.562 61.300 -0.559 0.000 1.365 29 I CB -0.157 37.410 38.000 -0.722 0.000 1.064 29 I HN -0.136 nan 8.210 nan 0.000 0.410 30 I N 1.064 121.475 120.570 -0.265 0.000 2.185 30 I HA -0.246 3.924 4.170 0.000 0.000 0.246 30 I C -0.461 175.570 176.117 -0.144 0.000 1.088 30 I CA 1.945 63.134 61.300 -0.185 0.000 1.347 30 I CB -1.566 36.340 38.000 -0.157 0.000 1.041 30 I HN 0.187 nan 8.210 nan 0.000 0.415 31 P HA -0.110 nan 4.420 nan 0.000 0.219 31 P C 1.364 178.610 177.300 -0.090 0.000 1.150 31 P CA 1.265 64.306 63.100 -0.099 0.000 0.814 31 P CB 0.028 31.674 31.700 -0.091 0.000 0.787 32 K N -0.520 119.808 120.400 -0.120 0.000 2.001 32 K HA -0.064 4.257 4.320 0.000 0.000 0.208 32 K C 1.875 178.437 176.600 -0.064 0.000 1.048 32 K CA 1.395 57.627 56.287 -0.091 0.000 0.932 32 K CB -0.846 31.581 32.500 -0.121 0.000 0.715 32 K HN -0.001 nan 8.250 nan 0.000 0.437 33 V N 1.620 121.482 119.914 -0.086 0.000 2.488 33 V HA -0.076 4.045 4.120 0.000 0.000 0.246 33 V C 1.264 177.331 176.094 -0.044 0.000 1.046 33 V CA 0.964 63.235 62.300 -0.049 0.000 1.053 33 V CB -0.231 31.557 31.823 -0.058 0.000 0.679 33 V HN 0.202 nan 8.190 nan 0.000 0.458 34 I N 0.738 121.274 120.570 -0.056 0.000 2.297 34 I HA 0.196 4.366 4.170 0.000 0.000 0.291 34 I C 1.332 177.428 176.117 -0.033 0.000 1.033 34 I CA -0.370 60.906 61.300 -0.041 0.000 1.253 34 I CB 1.338 39.312 38.000 -0.043 0.000 1.396 34 I HN 0.084 nan 8.210 nan 0.000 0.476 35 E N 4.211 124.396 120.200 -0.025 0.000 2.026 35 E HA -0.272 4.079 4.350 0.000 0.000 0.206 35 E C 1.745 178.336 176.600 -0.015 0.000 1.028 35 E CA 1.765 58.152 56.400 -0.021 0.000 0.845 35 E CB -0.176 29.511 29.700 -0.022 0.000 0.772 35 E HN 0.625 nan 8.360 nan 0.000 0.462 36 Q N 0.106 119.900 119.800 -0.010 0.000 2.118 36 Q HA -0.148 4.193 4.340 0.000 0.000 0.211 36 Q C 0.810 176.816 176.000 0.010 0.000 0.998 36 Q CA 0.796 56.605 55.803 0.009 0.000 0.872 36 Q CB -0.326 28.424 28.738 0.019 0.000 0.925 36 Q HN 0.312 nan 8.270 nan 0.000 0.414 37 I N 2.162 122.728 120.570 -0.006 0.000 2.671 37 I HA -0.145 4.025 4.170 0.000 0.000 0.285 37 I C 1.290 177.393 176.117 -0.023 0.000 1.148 37 I CA -0.120 61.170 61.300 -0.017 0.000 1.386 37 I CB 0.547 38.523 38.000 -0.040 0.000 1.406 37 I HN 0.281 nan 8.210 nan 0.000 0.540 38 Q N 4.316 124.109 119.800 -0.013 0.000 2.089 38 Q HA 0.020 4.360 4.340 0.000 0.000 0.195 38 Q C 0.635 176.617 176.000 -0.031 0.000 0.963 38 Q CA 0.888 56.681 55.803 -0.016 0.000 0.834 38 Q CB 0.210 28.946 28.738 -0.004 0.000 0.906 38 Q HN 0.847 nan 8.270 nan 0.000 0.452 39 S N -1.585 114.093 115.700 -0.036 0.000 2.615 39 S HA 0.607 5.078 4.470 0.000 0.000 0.269 39 S C -0.963 173.600 174.600 -0.062 0.000 1.161 39 S CA -0.958 57.213 58.200 -0.049 0.000 0.817 39 S CB 1.983 65.158 63.200 -0.042 0.000 1.131 39 S HN -0.108 nan 8.310 nan 0.000 0.467 40 V N 1.879 121.750 119.914 -0.071 0.000 2.447 40 V HA 0.600 4.720 4.120 0.000 0.000 0.292 40 V C -0.705 175.349 176.094 -0.066 0.000 1.021 40 V CA -0.463 61.786 62.300 -0.085 0.000 0.850 40 V CB 1.042 32.802 31.823 -0.105 0.000 1.005 40 V HN 1.039 nan 8.190 nan 0.000 0.426 41 E N 5.277 125.443 120.200 -0.058 0.000 2.238 41 E HA 0.688 5.038 4.350 0.000 0.000 0.267 41 E C -1.069 175.511 176.600 -0.034 0.000 0.887 41 E CA -0.923 55.451 56.400 -0.044 0.000 0.769 41 E CB 2.471 32.146 29.700 -0.041 0.000 1.187 41 E HN 0.535 nan 8.360 nan 0.000 0.416 42 I N 3.998 124.554 120.570 -0.025 0.000 2.379 42 I HA -0.002 4.169 4.170 0.000 0.000 0.290 42 I C 0.853 176.967 176.117 -0.006 0.000 1.063 42 I CA -0.396 60.898 61.300 -0.011 0.000 1.351 42 I CB 1.197 39.194 38.000 -0.006 0.000 1.410 42 I HN 0.609 nan 8.210 nan 0.000 0.505 43 V N 4.804 124.720 119.914 0.003 0.000 2.488 43 V HA -0.075 4.045 4.120 0.000 0.000 0.246 43 V C 0.543 176.642 176.094 0.009 0.000 1.046 43 V CA 1.391 63.693 62.300 0.004 0.000 1.053 43 V CB -0.443 31.389 31.823 0.014 0.000 0.679 43 V HN 0.872 nan 8.190 nan 0.000 0.458 44 E N -1.366 118.843 120.200 0.016 0.000 2.388 44 E HA 0.514 4.864 4.350 0.000 0.000 0.289 44 E C -0.547 176.067 176.600 0.023 0.000 0.944 44 E CA 0.351 56.762 56.400 0.018 0.000 0.792 44 E CB 1.337 31.049 29.700 0.021 0.000 1.239 44 E HN 0.452 nan 8.360 nan 0.000 0.412 45 G N 2.851 111.664 108.800 0.020 0.000 2.392 45 G HA2 0.077 4.037 3.960 0.000 0.000 0.677 45 G HA3 0.077 4.037 3.960 0.000 0.000 0.677 45 G C -0.581 174.331 174.900 0.021 0.000 1.334 45 G CA -0.233 44.882 45.100 0.025 0.000 0.961 45 G HN 0.941 nan 8.290 nan 0.000 0.616 46 N N -0.158 118.557 118.700 0.024 0.000 2.234 46 N HA 0.456 5.197 4.740 0.000 0.000 0.227 46 N C 1.506 177.029 175.510 0.023 0.000 1.151 46 N CA 0.896 53.958 53.050 0.020 0.000 0.865 46 N CB 0.834 39.333 38.487 0.020 0.000 1.066 46 N HN 2.378 nan 8.380 nan 0.000 0.515 47 G N -1.715 107.102 108.800 0.028 0.000 2.254 47 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 47 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 47 G C 0.444 175.374 174.900 0.050 0.000 1.003 47 G CA -0.087 45.031 45.100 0.029 0.000 0.622 47 G HN 0.779 nan 8.290 nan 0.000 0.507 48 G N 0.461 109.295 108.800 0.056 0.000 2.510 48 G HA2 0.621 4.581 3.960 0.000 0.000 0.280 48 G HA3 0.621 4.581 3.960 0.000 0.000 0.280 48 G C -2.392 172.562 174.900 0.089 0.000 1.386 48 G CA -0.807 44.338 45.100 0.075 0.000 1.047 48 G HN 0.206 nan 8.290 nan 0.000 0.527 49 P HA 0.171 nan 4.420 nan 0.000 0.264 49 P C 0.867 178.209 177.300 0.070 0.000 1.183 49 P CA 1.858 65.013 63.100 0.091 0.000 0.763 49 P CB 0.868 32.617 31.700 0.082 0.000 0.807 50 G N 1.670 110.512 108.800 0.070 0.000 2.258 50 G HA2 -0.227 3.733 3.960 0.000 0.000 0.233 50 G HA3 -0.227 3.733 3.960 0.000 0.000 0.233 50 G C 0.370 175.306 174.900 0.060 0.000 1.006 50 G CA 0.036 45.170 45.100 0.057 0.000 0.620 50 G HN 0.593 nan 8.290 nan 0.000 0.511 51 T N 1.485 116.079 114.554 0.067 0.000 2.934 51 T HA 0.424 4.774 4.350 0.000 0.000 0.306 51 T C 0.376 175.121 174.700 0.074 0.000 1.042 51 T CA 0.501 62.638 62.100 0.063 0.000 1.145 51 T CB 2.004 70.909 68.868 0.062 0.000 0.982 51 T HN 0.589 nan 8.240 nan 0.000 0.544 52 V N 5.118 125.069 119.914 0.062 0.000 2.459 52 V HA 0.458 4.579 4.120 0.000 0.000 0.295 52 V C 0.103 176.230 176.094 0.055 0.000 1.029 52 V CA -0.720 61.624 62.300 0.072 0.000 0.874 52 V CB 1.584 33.444 31.823 0.062 0.000 0.985 52 V HN 0.758 nan 8.190 nan 0.000 0.438 53 K N 3.301 123.738 120.400 0.062 0.000 2.375 53 K HA 0.616 4.937 4.320 0.000 0.000 0.249 53 K C -0.974 175.627 176.600 0.002 0.000 0.942 53 K CA -0.995 55.300 56.287 0.012 0.000 0.806 53 K CB 2.927 35.412 32.500 -0.026 0.000 1.227 53 K HN 0.513 nan 8.250 nan 0.000 0.430 54 K N 3.262 123.650 120.400 -0.020 0.000 2.339 54 K HA 0.390 4.710 4.320 0.000 0.000 0.264 54 K C -1.140 175.434 176.600 -0.043 0.000 0.986 54 K CA -0.427 55.862 56.287 0.003 0.000 0.866 54 K CB 0.700 33.199 32.500 -0.002 0.000 1.103 54 K HN 0.522 nan 8.250 nan 0.000 0.441 55 I N 3.839 124.375 120.570 -0.056 0.000 2.355 55 I HA 0.195 4.365 4.170 0.000 0.000 0.288 55 I C -0.418 175.709 176.117 0.017 0.000 0.999 55 I CA -0.689 60.558 61.300 -0.087 0.000 1.163 55 I CB 2.010 39.874 38.000 -0.227 0.000 1.316 55 I HN 0.526 nan 8.210 nan 0.000 0.454 56 T N 5.682 120.247 114.554 0.018 0.000 2.758 56 T HA 0.568 4.918 4.350 0.000 0.000 0.285 56 T C 0.009 174.736 174.700 0.045 0.000 0.981 56 T CA -0.496 61.642 62.100 0.064 0.000 0.965 56 T CB 1.311 70.203 68.868 0.039 0.000 0.927 56 T HN 0.649 nan 8.240 nan 0.000 0.448 57 A N 2.876 125.738 122.820 0.069 0.000 2.271 57 A HA 0.635 4.955 4.320 0.000 0.000 0.317 57 A C 0.534 178.170 177.584 0.087 0.000 1.245 57 A CA -0.676 51.398 52.037 0.061 0.000 0.857 57 A CB 0.658 19.694 19.000 0.060 0.000 1.175 57 A HN 0.672 nan 8.150 nan 0.000 0.512 58 S N 2.380 118.129 115.700 0.082 0.000 2.430 58 S HA 0.527 4.997 4.470 0.000 0.000 0.282 58 S C -0.093 174.621 174.600 0.191 0.000 1.186 58 S CA 0.282 58.548 58.200 0.110 0.000 1.060 58 S CB -0.363 62.886 63.200 0.080 0.000 0.966 58 S HN 1.150 nan 8.310 nan 0.000 0.501 59 H N 2.541 121.643 119.070 0.053 0.000 2.863 59 H HA 0.263 4.820 4.556 0.000 0.000 0.243 59 H C 0.336 175.684 175.328 0.035 0.000 1.481 59 H CA 0.281 56.352 56.048 0.039 0.000 1.129 59 H CB -0.538 29.238 29.762 0.024 0.000 1.695 59 H HN 1.103 nan 8.280 nan 0.000 0.568 60 G N 0.578 108.863 108.800 -0.859 0.000 2.323 60 G HA2 0.216 4.176 3.960 0.000 0.000 0.292 60 G HA3 0.216 4.176 3.960 0.000 0.000 0.292 60 G C 1.433 176.133 174.900 -0.332 0.000 1.040 60 G CA 1.887 46.708 45.100 -0.466 0.000 0.942 60 G HN 1.902 nan 8.290 nan 0.000 0.506 61 G N -0.708 107.838 108.800 -0.424 0.000 4.794 61 G HA2 -0.289 3.672 3.960 0.000 0.000 0.275 61 G HA3 -0.289 3.672 3.960 0.000 0.000 0.275 61 G C 0.752 175.516 174.900 -0.226 0.000 1.648 61 G CA 0.857 45.766 45.100 -0.319 0.000 1.154 61 G HN 0.982 nan 8.290 nan 0.000 0.680 62 H N 0.685 119.731 119.070 -0.040 0.000 2.501 62 H HA 0.470 5.026 4.556 0.000 0.000 0.281 62 H C 1.331 176.669 175.328 0.016 0.000 0.988 62 H CA 1.869 57.917 56.048 0.000 0.000 1.232 62 H CB 0.799 30.563 29.762 0.004 0.000 1.455 62 H HN 0.755 nan 8.280 nan 0.000 0.501 63 T N -1.159 113.474 114.554 0.131 0.000 2.665 63 T HA 0.522 4.872 4.350 0.000 0.000 0.303 63 T C -1.372 173.388 174.700 0.100 0.000 1.334 63 T CA -0.298 61.870 62.100 0.113 0.000 1.011 63 T CB 1.587 70.526 68.868 0.119 0.000 1.573 63 T HN 0.194 nan 8.240 nan 0.000 0.492 64 S N -0.146 115.635 115.700 0.136 0.000 2.611 64 S HA 0.808 5.278 4.470 0.000 0.000 0.268 64 S C -2.233 172.495 174.600 0.213 0.000 1.156 64 S CA -0.408 57.862 58.200 0.116 0.000 0.817 64 S CB 1.244 64.473 63.200 0.049 0.000 1.122 64 S HN 1.261 nan 8.310 nan 0.000 0.466 65 Y N -1.030 119.284 120.300 0.023 0.000 2.662 65 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 65 Y C -1.739 174.180 175.900 0.032 0.000 1.185 65 Y CA -1.025 57.084 58.100 0.015 0.000 1.074 65 Y CB 0.588 39.051 38.460 0.005 0.000 1.330 65 Y HN 0.655 nan 8.280 nan 0.000 0.458 66 V N 3.218 123.176 119.914 0.073 0.000 3.049 66 V HA 0.704 4.824 4.120 0.000 0.000 0.309 66 V C -1.779 174.413 176.094 0.163 0.000 1.148 66 V CA -1.187 61.140 62.300 0.045 0.000 0.990 66 V CB 2.279 34.162 31.823 0.100 0.000 1.039 66 V HN 0.858 nan 8.190 nan 0.000 0.430 67 L N 5.490 126.834 121.223 0.202 0.000 2.333 67 L HA 0.636 4.976 4.340 0.000 0.000 0.280 67 L C -0.507 176.553 176.870 0.316 0.000 1.004 67 L CA -0.450 54.516 54.840 0.209 0.000 0.820 67 L CB 1.556 43.726 42.059 0.185 0.000 1.247 67 L HN 0.675 nan 8.230 nan 0.000 0.416 68 H N 2.649 121.778 119.070 0.099 0.000 2.472 68 H HA 0.417 4.973 4.556 0.000 0.000 0.338 68 H C -0.814 174.578 175.328 0.107 0.000 1.133 68 H CA -0.937 55.188 56.048 0.128 0.000 1.216 68 H CB 2.804 32.617 29.762 0.084 0.000 1.497 68 H HN 0.383 nan 8.280 nan 0.000 0.500 69 K N 3.369 123.904 120.400 0.225 0.000 2.324 69 K HA 0.356 4.676 4.320 0.000 0.000 0.253 69 K C -1.011 175.682 176.600 0.155 0.000 0.932 69 K CA -0.658 55.717 56.287 0.148 0.000 0.799 69 K CB 1.227 33.781 32.500 0.090 0.000 1.154 69 K HN 0.503 nan 8.250 nan 0.000 0.425 70 I N 4.690 125.346 120.570 0.142 0.000 2.337 70 I HA 0.019 4.189 4.170 0.000 0.000 0.291 70 I C 0.396 176.575 176.117 0.105 0.000 1.046 70 I CA -0.276 61.114 61.300 0.151 0.000 1.324 70 I CB 1.087 39.199 38.000 0.186 0.000 1.409 70 I HN 0.722 nan 8.210 nan 0.000 0.494 71 D N 5.275 125.718 120.400 0.072 0.000 2.262 71 D HA 0.197 4.837 4.640 0.000 0.000 0.212 71 D C 0.501 176.842 176.300 0.069 0.000 0.964 71 D CA 0.674 54.703 54.000 0.048 0.000 0.875 71 D CB 0.621 41.426 40.800 0.008 0.000 0.996 71 D HN 0.577 nan 8.370 nan 0.000 0.497 72 A N 0.153 123.031 122.820 0.097 0.000 2.566 72 A HA 0.645 4.965 4.320 0.000 0.000 0.297 72 A C -1.564 176.160 177.584 0.233 0.000 1.059 72 A CA -0.553 51.564 52.037 0.134 0.000 0.691 72 A CB 1.287 20.347 19.000 0.100 0.000 1.282 72 A HN 0.024 nan 8.150 nan 0.000 0.401 73 I N 1.733 122.452 120.570 0.248 0.000 2.500 73 I HA 0.353 4.523 4.170 0.000 0.000 0.286 73 I C -1.538 174.752 176.117 0.289 0.000 1.063 73 I CA -0.301 61.214 61.300 0.358 0.000 1.062 73 I CB 2.273 40.464 38.000 0.318 0.000 1.223 73 I HN 0.633 nan 8.210 nan 0.000 0.435 74 D N 4.839 125.430 120.400 0.318 0.000 2.420 74 D HA 0.152 4.792 4.640 0.000 0.000 0.255 74 D C 0.699 176.953 176.300 -0.077 0.000 1.185 74 D CA -0.294 53.773 54.000 0.112 0.000 0.904 74 D CB 1.475 42.307 40.800 0.053 0.000 1.102 74 D HN 0.579 nan 8.370 nan 0.000 0.534 75 E N 2.980 123.110 120.200 -0.118 0.000 2.077 75 E HA -0.182 4.169 4.350 0.000 0.000 0.193 75 E C 1.711 177.870 176.600 -0.735 0.000 0.989 75 E CA 1.684 57.815 56.400 -0.448 0.000 0.800 75 E CB 0.089 29.722 29.700 -0.111 0.000 0.746 75 E HN 0.457 nan 8.360 nan 0.000 0.452 76 A N 0.137 122.681 122.820 -0.460 0.000 1.940 76 A HA -0.180 4.141 4.320 0.000 0.000 0.219 76 A C 2.226 179.447 177.584 -0.606 0.000 1.176 76 A CA 2.079 53.829 52.037 -0.478 0.000 0.631 76 A CB -0.510 18.343 19.000 -0.245 0.000 0.814 76 A HN 0.405 nan 8.150 nan 0.000 0.446 77 S N -3.079 112.339 115.700 -0.469 0.000 2.578 77 S HA 0.393 4.863 4.470 0.000 0.000 0.231 77 S C 0.292 174.794 174.600 -0.164 0.000 0.994 77 S CA -0.054 57.969 58.200 -0.294 0.000 0.956 77 S CB -0.728 62.410 63.200 -0.103 0.000 0.870 77 S HN 0.591 nan 8.310 nan 0.000 0.494 78 F N 1.538 121.284 119.950 -0.341 0.000 2.969 78 F HA -0.193 4.334 4.527 0.000 0.000 0.273 78 F C 0.162 176.017 175.800 0.091 0.000 0.986 78 F CA 0.347 58.058 58.000 -0.483 0.000 0.926 78 F CB -1.865 36.997 39.000 -0.230 0.000 0.887 78 F HN 0.349 nan 8.300 nan 0.000 0.816 79 E N 0.127 120.522 120.200 0.326 0.000 2.183 79 E HA 0.511 4.861 4.350 0.000 0.000 0.271 79 E C -1.005 175.965 176.600 0.616 0.000 0.919 79 E CA -1.064 55.580 56.400 0.406 0.000 0.781 79 E CB 2.198 32.030 29.700 0.219 0.000 1.140 79 E HN 0.236 nan 8.360 nan 0.000 0.402 80 Y N 2.839 123.360 120.300 0.370 0.000 2.332 80 Y HA 0.344 4.894 4.550 0.001 0.000 0.325 80 Y C -1.692 174.352 175.900 0.240 0.000 1.054 80 Y CA -0.915 57.360 58.100 0.291 0.000 1.119 80 Y CB 0.913 39.504 38.460 0.217 0.000 1.168 80 Y HN 0.469 nan 8.280 nan 0.000 0.439 81 N N 5.929 124.560 118.700 -0.114 0.000 2.314 81 N HA 0.530 5.270 4.740 0.000 0.000 0.294 81 N C -1.820 173.545 175.510 -0.242 0.000 1.029 81 N CA -0.792 52.140 53.050 -0.196 0.000 0.845 81 N CB 2.083 40.536 38.487 -0.057 0.000 1.321 81 N HN 0.558 nan 8.380 nan 0.000 0.481 82 Y N -1.173 118.920 120.300 -0.345 0.000 2.581 82 Y HA 0.766 5.316 4.550 0.000 0.000 0.345 82 Y C -1.137 174.695 175.900 -0.113 0.000 1.036 82 Y CA -1.002 56.955 58.100 -0.238 0.000 1.042 82 Y CB 1.277 39.553 38.460 -0.306 0.000 1.289 82 Y HN 0.248 nan 8.280 nan 0.000 0.471 83 S N 1.849 117.533 115.700 -0.028 0.000 2.542 83 S HA 0.622 5.092 4.470 0.000 0.000 0.293 83 S C -0.936 173.671 174.600 0.012 0.000 1.089 83 S CA -0.807 57.346 58.200 -0.079 0.000 0.961 83 S CB 1.360 64.521 63.200 -0.064 0.000 1.062 83 S HN 0.611 nan 8.310 nan 0.000 0.483 84 I N 2.761 123.331 120.570 0.001 0.000 2.297 84 I HA 0.193 4.363 4.170 0.000 0.000 0.291 84 I C 0.862 177.018 176.117 0.066 0.000 1.033 84 I CA -0.367 60.986 61.300 0.089 0.000 1.253 84 I CB 1.213 39.282 38.000 0.116 0.000 1.396 84 I HN 0.575 nan 8.210 nan 0.000 0.476 85 V N 2.596 122.565 119.914 0.091 0.000 3.578 85 V HA 0.691 4.811 4.120 0.000 0.000 0.290 85 V C 0.582 176.712 176.094 0.060 0.000 1.376 85 V CA 0.286 62.618 62.300 0.053 0.000 1.083 85 V CB -0.305 31.546 31.823 0.047 0.000 0.911 85 V HN 0.858 nan 8.190 nan 0.000 0.433 86 G N -1.794 107.051 108.800 0.075 0.000 2.313 86 G HA2 0.608 4.568 3.960 0.000 0.000 0.296 86 G HA3 0.608 4.568 3.960 0.000 0.000 0.296 86 G C -0.265 174.640 174.900 0.009 0.000 1.356 86 G CA 0.098 45.228 45.100 0.051 0.000 0.833 86 G HN 1.755 nan 8.290 nan 0.000 0.552 87 G N -2.119 106.635 108.800 -0.076 0.000 2.617 87 G HA2 0.399 4.359 3.960 0.000 0.000 0.686 87 G HA3 0.399 4.359 3.960 0.000 0.000 0.686 87 G C 0.946 175.595 174.900 -0.419 0.000 1.214 87 G CA 0.606 45.440 45.100 -0.444 0.000 0.796 87 G HN 2.285 nan 8.290 nan 0.000 0.654 88 T N -1.601 112.565 114.554 -0.646 0.000 2.918 88 T HA 0.026 4.376 4.350 0.000 0.000 0.271 88 T C 2.378 176.964 174.700 -0.191 0.000 1.104 88 T CA 2.079 63.992 62.100 -0.311 0.000 1.114 88 T CB -0.167 68.543 68.868 -0.263 0.000 0.855 88 T HN 1.923 nan 8.240 nan 0.000 0.518 89 G N 0.503 109.180 108.800 -0.206 0.000 2.744 89 G HA2 0.285 4.245 3.960 0.000 0.000 0.211 89 G HA3 0.285 4.245 3.960 0.000 0.000 0.211 89 G C 0.312 175.206 174.900 -0.009 0.000 1.143 89 G CA -0.232 44.826 45.100 -0.069 0.000 0.788 89 G HN 0.574 nan 8.290 nan 0.000 0.534 90 L N 0.989 122.197 121.223 -0.025 0.000 2.257 90 L HA 0.475 4.815 4.340 0.000 0.000 0.290 90 L C -0.318 176.561 176.870 0.015 0.000 1.044 90 L CA -1.121 53.732 54.840 0.022 0.000 0.810 90 L CB 1.145 43.218 42.059 0.023 0.000 1.193 90 L HN 0.023 nan 8.230 nan 0.000 0.425 91 D N 2.501 122.923 120.400 0.037 0.000 2.449 91 D HA -0.029 4.611 4.640 0.000 0.000 0.236 91 D C 0.834 177.145 176.300 0.017 0.000 1.149 91 D CA 0.196 54.209 54.000 0.022 0.000 0.878 91 D CB 1.044 41.859 40.800 0.025 0.000 1.198 91 D HN 0.606 nan 8.370 nan 0.000 0.446 92 E N 1.051 121.254 120.200 0.005 0.000 2.265 92 E HA -0.131 4.219 4.350 0.000 0.000 0.196 92 E C 1.761 178.366 176.600 0.008 0.000 0.996 92 E CA 0.740 57.144 56.400 0.005 0.000 0.832 92 E CB -0.290 29.410 29.700 -0.001 0.000 0.756 92 E HN 0.532 nan 8.360 nan 0.000 0.491 93 S N -0.149 115.552 115.700 0.001 0.000 2.562 93 S HA 0.078 4.548 4.470 0.000 0.000 0.221 93 S C 0.985 175.593 174.600 0.014 0.000 0.975 93 S CA -0.039 58.158 58.200 -0.005 0.000 0.918 93 S CB -0.126 63.051 63.200 -0.038 0.000 0.772 93 S HN 0.020 nan 8.310 nan 0.000 0.531 94 L N 0.974 122.220 121.223 0.038 0.000 2.334 94 L HA 0.544 4.884 4.340 0.000 0.000 0.273 94 L C 1.029 177.943 176.870 0.073 0.000 1.013 94 L CA -0.798 54.087 54.840 0.075 0.000 0.816 94 L CB 1.321 43.449 42.059 0.115 0.000 1.278 94 L HN -0.114 nan 8.230 nan 0.000 0.431 95 E N 1.558 121.816 120.200 0.096 0.000 2.122 95 E HA 0.014 4.364 4.350 0.000 0.000 0.190 95 E C -0.188 176.434 176.600 0.037 0.000 0.977 95 E CA 0.746 57.184 56.400 0.064 0.000 0.820 95 E CB 0.361 30.103 29.700 0.070 0.000 0.770 95 E HN 0.637 nan 8.360 nan 0.000 0.462 96 K N -1.064 119.374 120.400 0.063 0.000 2.736 96 K HA 0.411 4.731 4.320 0.000 0.000 0.290 96 K C -1.410 175.226 176.600 0.061 0.000 1.033 96 K CA -0.581 55.716 56.287 0.017 0.000 0.852 96 K CB 0.497 32.941 32.500 -0.093 0.000 1.494 96 K HN -0.141 nan 8.250 nan 0.000 0.378 97 I N 1.318 121.867 120.570 -0.034 0.000 2.545 97 I HA 0.359 4.529 4.170 0.000 0.000 0.292 97 I C -0.902 175.052 176.117 -0.272 0.000 1.040 97 I CA -0.846 60.330 61.300 -0.208 0.000 1.068 97 I CB 2.568 40.374 38.000 -0.323 0.000 1.251 97 I HN 0.641 nan 8.210 nan 0.000 0.424 98 T N 5.274 119.601 114.554 -0.379 0.000 2.829 98 T HA 0.578 4.929 4.350 0.000 0.000 0.280 98 T C -0.809 173.488 174.700 -0.670 0.000 0.999 98 T CA -0.376 61.499 62.100 -0.374 0.000 0.983 98 T CB 0.969 69.743 68.868 -0.157 0.000 0.968 98 T HN 0.111 nan 8.240 nan 0.000 0.446 99 F N 2.019 121.628 119.950 -0.567 0.000 2.426 99 F HA 0.396 4.924 4.527 0.000 0.000 0.348 99 F C 0.733 176.304 175.800 -0.382 0.000 1.124 99 F CA -0.823 56.857 58.000 -0.532 0.000 1.008 99 F CB 1.453 39.947 39.000 -0.842 0.000 1.139 99 F HN 0.456 nan 8.300 nan 0.000 0.452 100 E N 2.259 122.414 120.200 -0.074 0.000 2.165 100 E HA 0.486 4.836 4.350 0.000 0.000 0.266 100 E C -1.066 175.571 176.600 0.060 0.000 0.889 100 E CA -0.692 55.696 56.400 -0.020 0.000 0.756 100 E CB 1.880 31.560 29.700 -0.033 0.000 1.131 100 E HN 0.389 nan 8.360 nan 0.000 0.411 101 S N 2.802 118.581 115.700 0.130 0.000 2.482 101 S HA 0.447 4.918 4.470 0.000 0.000 0.303 101 S C -0.598 174.153 174.600 0.253 0.000 1.091 101 S CA -0.796 57.527 58.200 0.204 0.000 1.057 101 S CB 1.512 64.910 63.200 0.330 0.000 1.031 101 S HN 0.363 nan 8.310 nan 0.000 0.485 102 K N 2.861 123.386 120.400 0.208 0.000 2.482 102 K HA 0.467 4.787 4.320 0.000 0.000 0.251 102 K C -1.690 175.040 176.600 0.215 0.000 0.936 102 K CA -0.581 55.842 56.287 0.227 0.000 0.791 102 K CB 0.983 33.574 32.500 0.151 0.000 1.213 102 K HN 0.571 nan 8.250 nan 0.000 0.428 103 L N 6.296 127.679 121.223 0.267 0.000 2.264 103 L HA 0.389 4.729 4.340 0.000 0.000 0.287 103 L C -0.169 176.782 176.870 0.135 0.000 1.039 103 L CA -0.742 54.207 54.840 0.182 0.000 0.829 103 L CB 0.644 42.781 42.059 0.130 0.000 1.211 103 L HN 0.492 nan 8.230 nan 0.000 0.427 104 L N 1.949 123.235 121.223 0.104 0.000 2.439 104 L HA 0.380 4.720 4.340 0.000 0.000 0.259 104 L C 0.830 177.733 176.870 0.055 0.000 1.129 104 L CA -0.365 54.529 54.840 0.089 0.000 0.803 104 L CB 1.710 43.810 42.059 0.069 0.000 1.161 104 L HN 0.645 nan 8.230 nan 0.000 0.462 105 S N -0.079 115.653 115.700 0.054 0.000 2.562 105 S HA 0.655 5.125 4.470 0.000 0.000 0.275 105 S C -0.113 174.507 174.600 0.033 0.000 1.281 105 S CA -0.500 57.719 58.200 0.032 0.000 1.045 105 S CB 1.541 64.766 63.200 0.041 0.000 0.962 105 S HN 0.740 nan 8.310 nan 0.000 0.503 106 G N 1.283 110.100 108.800 0.028 0.000 2.644 106 G HA2 0.683 4.643 3.960 0.000 0.000 0.307 106 G HA3 0.683 4.643 3.960 0.000 0.000 0.307 106 G C -3.186 171.730 174.900 0.027 0.000 1.250 106 G CA -2.204 42.915 45.100 0.032 0.000 0.996 106 G HN 0.592 nan 8.290 nan 0.000 0.489 107 P HA 0.181 nan 4.420 nan 0.000 0.267 107 P C -0.643 176.670 177.300 0.021 0.000 1.200 107 P CA 0.214 63.327 63.100 0.022 0.000 0.772 107 P CB 0.421 32.133 31.700 0.021 0.000 0.855 108 D N 1.645 122.056 120.400 0.018 0.000 2.835 108 D HA -0.142 4.498 4.640 0.000 0.000 0.230 108 D C 0.987 177.295 176.300 0.014 0.000 1.130 108 D CA 1.665 55.674 54.000 0.016 0.000 0.738 108 D CB -1.691 39.118 40.800 0.016 0.000 1.090 108 D HN 0.833 nan 8.370 nan 0.000 0.433 109 G N -1.134 107.674 108.800 0.014 0.000 2.187 109 G HA2 -0.216 3.744 3.960 0.000 0.000 0.261 109 G HA3 -0.216 3.744 3.960 0.000 0.000 0.261 109 G C 0.856 175.760 174.900 0.007 0.000 1.000 109 G CA 1.046 46.153 45.100 0.011 0.000 0.718 109 G HN 0.853 nan 8.290 nan 0.000 0.519 110 G N -1.025 107.783 108.800 0.014 0.000 2.531 110 G HA2 0.681 4.641 3.960 0.000 0.000 0.253 110 G HA3 0.681 4.641 3.960 0.000 0.000 0.253 110 G C 0.119 175.028 174.900 0.016 0.000 1.439 110 G CA 0.583 45.694 45.100 0.019 0.000 1.056 110 G HN 0.895 nan 8.290 nan 0.000 0.555 111 S N -1.677 114.047 115.700 0.040 0.000 2.667 111 S HA 0.667 5.137 4.470 0.000 0.000 0.292 111 S C -0.966 173.688 174.600 0.089 0.000 1.126 111 S CA -0.376 57.855 58.200 0.052 0.000 0.881 111 S CB 1.706 64.948 63.200 0.069 0.000 1.132 111 S HN 0.419 nan 8.310 nan 0.000 0.492 112 I N 1.563 122.189 120.570 0.092 0.000 2.531 112 I HA 0.362 4.532 4.170 0.000 0.000 0.283 112 I C 0.145 176.321 176.117 0.098 0.000 1.083 112 I CA -0.517 60.837 61.300 0.091 0.000 1.071 112 I CB 1.656 39.688 38.000 0.054 0.000 1.210 112 I HN 0.738 nan 8.210 nan 0.000 0.450 113 G N 5.782 114.650 108.800 0.113 0.000 2.338 113 G HA2 0.361 4.321 3.960 0.000 0.000 0.295 113 G HA3 0.361 4.321 3.960 0.000 0.000 0.295 113 G C -0.348 174.526 174.900 -0.043 0.000 1.132 113 G CA -0.455 44.669 45.100 0.040 0.000 0.922 113 G HN 0.488 nan 8.290 nan 0.000 0.427 114 K N 2.860 123.264 120.400 0.006 0.000 2.267 114 K HA 0.322 4.642 4.320 0.000 0.000 0.282 114 K C -0.390 176.214 176.600 0.007 0.000 1.078 114 K CA -0.142 56.141 56.287 -0.008 0.000 0.903 114 K CB 1.506 34.017 32.500 0.019 0.000 1.111 114 K HN 0.392 nan 8.250 nan 0.000 0.475 115 I N 3.660 124.227 120.570 -0.004 0.000 2.355 115 I HA 0.202 4.372 4.170 0.000 0.000 0.288 115 I C -0.221 175.924 176.117 0.047 0.000 0.999 115 I CA -0.639 60.688 61.300 0.045 0.000 1.163 115 I CB 1.337 39.385 38.000 0.081 0.000 1.316 115 I HN 0.386 nan 8.210 nan 0.000 0.454 116 K N 6.700 127.109 120.400 0.015 0.000 2.235 116 K HA 0.568 4.888 4.320 0.000 0.000 0.266 116 K C -1.465 175.049 176.600 -0.143 0.000 0.980 116 K CA -0.516 55.751 56.287 -0.034 0.000 0.849 116 K CB 2.195 34.664 32.500 -0.050 0.000 1.098 116 K HN 0.415 nan 8.250 nan 0.000 0.445 117 V N 4.828 124.626 119.914 -0.193 0.000 2.417 117 V HA 0.438 4.558 4.120 0.000 0.000 0.291 117 V C -1.355 174.487 176.094 -0.419 0.000 1.024 117 V CA -0.578 61.380 62.300 -0.569 0.000 0.861 117 V CB 1.224 32.638 31.823 -0.681 0.000 0.985 117 V HN 0.778 nan 8.190 nan 0.000 0.436 118 K N 6.441 126.523 120.400 -0.529 0.000 2.307 118 K HA 0.567 4.888 4.320 0.000 0.000 0.263 118 K C -1.419 174.953 176.600 -0.379 0.000 0.973 118 K CA -0.084 56.010 56.287 -0.322 0.000 0.846 118 K CB 1.650 34.006 32.500 -0.240 0.000 1.100 118 K HN 0.604 nan 8.250 nan 0.000 0.438 119 F N 2.724 122.627 119.950 -0.079 0.000 2.385 119 F HA 0.222 4.750 4.527 0.000 0.000 0.360 119 F C 0.593 176.365 175.800 -0.047 0.000 1.122 119 F CA -0.629 57.359 58.000 -0.019 0.000 1.090 119 F CB 0.951 39.952 39.000 0.002 0.000 1.150 119 F HN 0.385 nan 8.300 nan 0.000 0.472 120 H N 2.641 121.808 119.070 0.160 0.000 2.787 120 H HA 0.192 4.748 4.556 0.000 0.000 0.275 120 H C 0.203 175.609 175.328 0.129 0.000 1.183 120 H CA -0.326 55.802 56.048 0.133 0.000 1.290 120 H CB 0.618 30.412 29.762 0.053 0.000 1.438 120 H HN 0.579 nan 8.280 nan 0.000 0.487 121 T N -0.112 114.571 114.554 0.216 0.000 2.899 121 T HA 0.173 4.523 4.350 0.000 0.000 0.284 121 T C 1.337 176.110 174.700 0.122 0.000 1.004 121 T CA -0.973 61.200 62.100 0.122 0.000 1.043 121 T CB 2.076 70.966 68.868 0.037 0.000 1.013 121 T HN 0.451 nan 8.240 nan 0.000 0.518 122 K N 1.020 121.465 120.400 0.075 0.000 2.167 122 K HA 0.153 4.473 4.320 0.000 0.000 0.203 122 K C 1.375 178.014 176.600 0.064 0.000 1.052 122 K CA 0.741 57.066 56.287 0.064 0.000 0.956 122 K CB -0.133 32.392 32.500 0.041 0.000 0.735 122 K HN 0.779 nan 8.250 nan 0.000 0.451 123 G N 0.256 109.092 108.800 0.060 0.000 3.122 123 G HA2 0.073 4.033 3.960 0.000 0.000 0.180 123 G HA3 0.073 4.033 3.960 0.000 0.000 0.180 123 G C -0.403 174.567 174.900 0.118 0.000 1.279 123 G CA -0.347 44.792 45.100 0.066 0.000 0.987 123 G HN -0.112 nan 8.290 nan 0.000 0.589 124 D N -1.012 119.454 120.400 0.110 0.000 2.360 124 D HA 0.146 4.787 4.640 0.000 0.000 0.210 124 D C 0.483 176.929 176.300 0.242 0.000 1.047 124 D CA 0.217 54.325 54.000 0.181 0.000 0.854 124 D CB 1.227 42.091 40.800 0.106 0.000 0.936 124 D HN 0.046 nan 8.370 nan 0.000 0.514 125 V N 1.090 121.056 119.914 0.087 0.000 2.667 125 V HA 0.465 4.585 4.120 0.000 0.000 0.308 125 V C -1.300 174.639 176.094 -0.258 0.000 1.048 125 V CA -0.861 61.432 62.300 -0.012 0.000 0.928 125 V CB 2.401 34.213 31.823 -0.019 0.000 1.004 125 V HN -0.100 nan 8.190 nan 0.000 0.444 126 L N 5.233 126.215 121.223 -0.402 0.000 2.349 126 L HA 0.595 4.935 4.340 0.000 0.000 0.278 126 L C 0.024 176.688 176.870 -0.342 0.000 0.996 126 L CA 0.396 54.894 54.840 -0.570 0.000 0.825 126 L CB 1.803 43.266 42.059 -0.995 0.000 1.243 126 L HN 0.711 nan 8.230 nan 0.000 0.412 127 S N 2.814 118.346 115.700 -0.281 0.000 2.562 127 S HA 0.090 4.560 4.470 0.000 0.000 0.281 127 S C 0.877 175.332 174.600 -0.242 0.000 1.333 127 S CA -0.174 57.904 58.200 -0.202 0.000 1.052 127 S CB 0.367 63.478 63.200 -0.149 0.000 0.884 127 S HN 0.789 nan 8.310 nan 0.000 0.506 128 D N 3.926 124.216 120.400 -0.183 0.000 2.097 128 D HA -0.084 4.556 4.640 0.000 0.000 0.195 128 D C 2.152 178.349 176.300 -0.172 0.000 0.989 128 D CA 1.629 55.517 54.000 -0.188 0.000 0.827 128 D CB -0.579 40.145 40.800 -0.127 0.000 0.966 128 D HN 0.678 nan 8.370 nan 0.000 0.456 129 A N 0.874 123.621 122.820 -0.122 0.000 1.940 129 A HA -0.139 4.182 4.320 0.000 0.000 0.219 129 A C 2.569 180.097 177.584 -0.094 0.000 1.176 129 A CA 1.190 53.173 52.037 -0.089 0.000 0.631 129 A CB -0.721 18.242 19.000 -0.061 0.000 0.814 129 A HN 0.143 nan 8.150 nan 0.000 0.446 130 V N 0.077 119.915 119.914 -0.128 0.000 2.358 130 V HA -0.223 3.897 4.120 0.000 0.000 0.246 130 V C 2.675 178.673 176.094 -0.159 0.000 1.047 130 V CA 2.118 64.351 62.300 -0.111 0.000 1.035 130 V CB -0.784 30.957 31.823 -0.136 0.000 0.658 130 V HN 0.634 nan 8.190 nan 0.000 0.452 131 R N -0.018 120.258 120.500 -0.374 0.000 2.073 131 R HA -0.169 4.171 4.340 0.000 0.000 0.234 131 R C 2.309 178.514 176.300 -0.159 0.000 1.134 131 R CA 1.646 57.411 56.100 -0.559 0.000 0.952 131 R CB -0.192 29.652 30.300 -0.761 0.000 0.850 131 R HN 0.445 nan 8.270 nan 0.000 0.433 132 E N 0.812 120.926 120.200 -0.143 0.000 2.077 132 E HA -0.168 4.182 4.350 0.000 0.000 0.193 132 E C 1.916 178.536 176.600 0.033 0.000 0.989 132 E CA 1.185 57.553 56.400 -0.053 0.000 0.800 132 E CB -0.131 29.528 29.700 -0.067 0.000 0.746 132 E HN 0.478 nan 8.360 nan 0.000 0.452 133 E N 0.396 120.618 120.200 0.037 0.000 2.051 133 E HA -0.127 4.223 4.350 0.000 0.000 0.192 133 E C 2.002 178.684 176.600 0.137 0.000 0.991 133 E CA 0.980 57.423 56.400 0.073 0.000 0.799 133 E CB -0.073 29.660 29.700 0.056 0.000 0.748 133 E HN 0.187 nan 8.360 nan 0.000 0.449 134 A N 1.542 124.487 122.820 0.207 0.000 1.933 134 A HA -0.205 4.115 4.320 0.000 0.000 0.218 134 A C 1.938 179.733 177.584 0.350 0.000 1.175 134 A CA 1.356 53.575 52.037 0.304 0.000 0.628 134 A CB -0.248 19.008 19.000 0.425 0.000 0.814 134 A HN 0.048 nan 8.150 nan 0.000 0.444 135 K N -0.331 120.260 120.400 0.318 0.000 2.057 135 K HA -0.043 4.277 4.320 0.000 0.000 0.206 135 K C 2.334 179.072 176.600 0.231 0.000 1.050 135 K CA 1.055 57.521 56.287 0.297 0.000 0.935 135 K CB -0.305 32.320 32.500 0.207 0.000 0.715 135 K HN 0.441 nan 8.250 nan 0.000 0.439 136 A N 1.617 124.534 122.820 0.162 0.000 1.877 136 A HA -0.193 4.127 4.320 0.000 0.000 0.216 136 A C 2.127 179.776 177.584 0.107 0.000 1.186 136 A CA 1.496 53.603 52.037 0.117 0.000 0.620 136 A CB -0.482 18.569 19.000 0.085 0.000 0.822 136 A HN 0.215 nan 8.150 nan 0.000 0.443 137 R N -0.709 119.863 120.500 0.119 0.000 2.081 137 R HA -0.119 4.221 4.340 0.000 0.000 0.235 137 R C 2.233 178.556 176.300 0.037 0.000 1.131 137 R CA 1.613 57.766 56.100 0.089 0.000 0.960 137 R CB -0.631 29.736 30.300 0.112 0.000 0.856 137 R HN 0.479 nan 8.270 nan 0.000 0.436 138 G N -1.208 107.607 108.800 0.025 0.000 2.408 138 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 138 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 138 G C 1.279 176.141 174.900 -0.062 0.000 1.150 138 G CA 1.075 45.997 45.100 -0.296 0.000 0.776 138 G HN 0.327 nan 8.290 nan 0.000 0.542 139 T N 0.807 115.406 114.554 0.075 0.000 2.904 139 T HA 0.021 4.372 4.350 0.000 0.000 0.267 139 T C 2.486 177.223 174.700 0.062 0.000 1.059 139 T CA 1.208 63.345 62.100 0.061 0.000 1.137 139 T CB -0.324 68.582 68.868 0.064 0.000 0.879 139 T HN 0.334 nan 8.240 nan 0.000 0.467 140 G N 1.280 110.109 108.800 0.047 0.000 2.432 140 G HA2 -0.106 3.855 3.960 0.000 0.000 0.219 140 G HA3 -0.106 3.855 3.960 0.000 0.000 0.219 140 G C 1.455 176.363 174.900 0.012 0.000 1.135 140 G CA 0.378 45.495 45.100 0.029 0.000 0.767 140 G HN 0.432 nan 8.290 nan 0.000 0.550 141 L N -0.886 120.346 121.223 0.015 0.000 2.109 141 L HA 0.076 4.416 4.340 0.000 0.000 0.207 141 L C 2.522 179.397 176.870 0.009 0.000 1.086 141 L CA 0.740 55.574 54.840 -0.009 0.000 0.760 141 L CB -0.407 41.643 42.059 -0.015 0.000 0.910 141 L HN 0.254 nan 8.230 nan 0.000 0.437 142 F N 1.192 121.105 119.950 -0.062 0.000 2.102 142 F HA -0.206 4.321 4.527 0.000 0.000 0.298 142 F C 2.536 178.298 175.800 -0.063 0.000 1.105 142 F CA 1.575 59.547 58.000 -0.046 0.000 1.239 142 F CB -0.109 38.858 39.000 -0.054 0.000 0.991 142 F HN -0.168 nan 8.300 nan 0.000 0.474 143 K N 0.829 121.180 120.400 -0.082 0.000 2.057 143 K HA -0.089 4.231 4.320 0.000 0.000 0.207 143 K C 2.338 178.843 176.600 -0.158 0.000 1.049 143 K CA 1.211 57.413 56.287 -0.142 0.000 0.931 143 K CB -1.207 31.283 32.500 -0.016 0.000 0.714 143 K HN 0.397 nan 8.250 nan 0.000 0.440 144 A N 1.031 123.782 122.820 -0.115 0.000 1.908 144 A HA -0.137 4.184 4.320 0.000 0.000 0.218 144 A C 2.524 180.026 177.584 -0.137 0.000 1.181 144 A CA 1.816 53.792 52.037 -0.103 0.000 0.627 144 A CB -0.654 18.290 19.000 -0.094 0.000 0.818 144 A HN 0.073 nan 8.150 nan 0.000 0.445 145 V N -0.005 119.786 119.914 -0.206 0.000 2.379 145 V HA -0.204 3.916 4.120 0.000 0.000 0.245 145 V C 2.568 178.526 176.094 -0.227 0.000 1.044 145 V CA 2.069 64.231 62.300 -0.230 0.000 1.036 145 V CB -0.619 31.051 31.823 -0.255 0.000 0.664 145 V HN 0.746 nan 8.190 nan 0.000 0.453 146 E N 0.749 120.720 120.200 -0.382 0.000 2.047 146 E HA -0.186 4.165 4.350 0.000 0.000 0.191 146 E C 2.278 178.778 176.600 -0.166 0.000 0.987 146 E CA 1.535 57.730 56.400 -0.341 0.000 0.799 146 E CB -0.420 28.954 29.700 -0.543 0.000 0.752 146 E HN 0.547 nan 8.360 nan 0.000 0.449 147 G N 0.055 108.774 108.800 -0.134 0.000 2.442 147 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 147 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 147 G C 1.426 176.302 174.900 -0.040 0.000 1.141 147 G CA 1.029 46.088 45.100 -0.067 0.000 0.763 147 G HN 0.417 nan 8.290 nan 0.000 0.554 148 Y N 1.028 121.229 120.300 -0.164 0.000 2.163 148 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 148 Y C 2.826 178.621 175.900 -0.175 0.000 1.136 148 Y CA 1.620 59.614 58.100 -0.177 0.000 1.147 148 Y CB -0.276 38.041 38.460 -0.239 0.000 0.987 148 Y HN 0.031 nan 8.280 nan 0.000 0.509 149 V N 0.563 120.446 119.914 -0.052 0.000 2.407 149 V HA -0.316 3.804 4.120 0.000 0.000 0.248 149 V C 2.396 178.448 176.094 -0.071 0.000 1.055 149 V CA 1.865 64.127 62.300 -0.064 0.000 1.049 149 V CB -0.730 31.107 31.823 0.023 0.000 0.662 149 V HN 0.440 nan 8.190 nan 0.000 0.455 150 L N 0.139 121.316 121.223 -0.077 0.000 1.961 150 L HA -0.146 4.194 4.340 0.000 0.000 0.210 150 L C 2.737 179.553 176.870 -0.090 0.000 1.072 150 L CA 1.794 56.597 54.840 -0.061 0.000 0.749 150 L CB -0.919 41.111 42.059 -0.049 0.000 0.889 150 L HN 0.333 nan 8.230 nan 0.000 0.432 151 A N -0.593 122.152 122.820 -0.125 0.000 2.139 151 A HA -0.150 4.170 4.320 0.000 0.000 0.221 151 A C 0.889 178.357 177.584 -0.192 0.000 1.159 151 A CA 1.385 53.335 52.037 -0.145 0.000 0.662 151 A CB -0.485 18.424 19.000 -0.152 0.000 0.796 151 A HN 0.520 nan 8.150 nan 0.000 0.463 152 N N -0.661 117.884 118.700 -0.257 0.000 2.904 152 N HA 0.239 4.979 4.740 0.000 0.000 0.257 152 N C -2.410 173.059 175.510 -0.068 0.000 1.363 152 N CA -1.237 51.677 53.050 -0.228 0.000 0.856 152 N CB 1.082 39.285 38.487 -0.473 0.000 1.166 152 N HN 0.020 nan 8.380 nan 0.000 0.499 153 P HA -0.207 nan 4.420 nan 0.000 0.211 153 P C -0.208 177.106 177.300 0.024 0.000 0.948 153 P CA 1.573 64.669 63.100 -0.006 0.000 1.010 153 P CB 0.231 31.920 31.700 -0.018 0.000 0.737 154 N N -0.483 118.219 118.700 0.004 0.000 2.439 154 N HA 0.199 4.940 4.740 0.000 0.000 0.249 154 N C -0.385 175.139 175.510 0.022 0.000 1.003 154 N CA -0.239 52.800 53.050 -0.018 0.000 0.942 154 N CB 0.361 38.827 38.487 -0.036 0.000 1.115 154 N HN 0.262 nan 8.380 nan 0.000 0.505 155 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 155 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 155 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 155 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758