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 3i8i_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MPNKRNVELL ATLKENLERA QGSFFLVNYQ GLPAKETHAL RQALKQNGAR DATA SEQUENCE LFVAKNTLIR LALKELGLPE LDGLQGPSAV VFYEDPVAAA KTLVQFAKSN DATA SEQUENCE PKGIPQVKSG LLQGQILTAK DVEALAELPT MDELRAELVG VLQAP 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA 0.577 nan 4.420 nan 0.000 0.241 2 P C -1.154 176.144 177.300 -0.003 0.000 0.784 2 P CA 0.080 63.178 63.100 -0.003 0.000 1.233 2 P CB 1.165 32.864 31.700 -0.002 0.000 0.830 3 N N -0.358 118.340 118.700 -0.003 0.000 8.127 3 N HA -0.044 4.696 4.740 0.000 0.000 0.082 3 N C 0.143 175.652 175.510 -0.001 0.000 0.859 3 N CA 0.228 53.276 53.050 -0.003 0.000 1.319 3 N CB 0.343 38.827 38.487 -0.005 0.000 1.167 3 N HN 0.178 nan 8.380 nan 0.000 1.426 4 K N 1.138 121.538 120.400 -0.001 0.000 2.405 4 K HA -0.314 4.006 4.320 0.000 0.000 0.220 4 K C 0.123 176.727 176.600 0.006 0.000 0.714 4 K CA 2.895 59.184 56.287 0.003 0.000 1.146 4 K CB -0.278 32.224 32.500 0.003 0.000 0.945 4 K HN 0.736 nan 8.250 nan 0.000 0.655 5 R N -1.343 119.162 120.500 0.009 0.000 2.437 5 R HA 0.255 4.595 4.340 0.000 0.000 0.201 5 R C -0.132 176.177 176.300 0.016 0.000 0.911 5 R CA 0.523 56.630 56.100 0.013 0.000 1.040 5 R CB -1.618 28.692 30.300 0.017 0.000 1.264 5 R HN 0.461 nan 8.270 nan 0.000 0.696 6 N N 0.319 119.024 118.700 0.009 0.000 1.770 6 N HA -0.457 4.283 4.740 0.000 0.000 0.139 6 N C 1.144 176.663 175.510 0.014 0.000 0.246 6 N CA 3.150 56.203 53.050 0.005 0.000 1.362 6 N CB -0.705 37.783 38.487 0.003 0.000 1.285 6 N HN 0.254 nan 8.380 nan 0.000 0.429 7 V N 0.440 120.370 119.914 0.026 0.000 0.691 7 V HA -0.498 3.622 4.120 0.000 0.000 0.092 7 V C 1.777 177.904 176.094 0.056 0.000 0.777 7 V CA 3.218 65.550 62.300 0.053 0.000 3.098 7 V CB -1.417 30.444 31.823 0.063 0.000 0.187 7 V HN 0.822 nan 8.190 nan 0.000 0.080 8 E N -0.217 120.051 120.200 0.113 0.000 2.627 8 E HA -0.321 4.029 4.350 0.000 0.000 0.249 8 E C 1.734 178.306 176.600 -0.047 0.000 1.012 8 E CA 3.336 59.814 56.400 0.131 0.000 1.272 8 E CB -0.793 28.982 29.700 0.124 0.000 1.200 8 E HN 0.912 nan 8.360 nan 0.000 0.495 9 L N 0.072 121.272 121.223 -0.039 0.000 2.238 9 L HA -0.335 4.005 4.340 0.000 0.000 0.250 9 L C 2.350 179.161 176.870 -0.098 0.000 1.098 9 L CA 2.905 57.704 54.840 -0.069 0.000 0.839 9 L CB -1.532 40.506 42.059 -0.036 0.000 0.951 9 L HN 0.586 nan 8.230 nan 0.000 0.432 10 L N 0.730 121.919 121.223 -0.056 0.000 2.034 10 L HA -0.198 4.142 4.340 0.000 0.000 0.217 10 L C 2.617 179.443 176.870 -0.073 0.000 1.077 10 L CA 3.031 57.840 54.840 -0.050 0.000 0.769 10 L CB -1.267 40.781 42.059 -0.017 0.000 0.890 10 L HN 0.671 nan 8.230 nan 0.000 0.435 11 A N -1.218 121.574 122.820 -0.046 0.000 2.573 11 A HA -0.413 3.907 4.320 0.000 0.000 0.211 11 A C 2.388 179.820 177.584 -0.252 0.000 1.231 11 A CA 3.393 55.426 52.037 -0.005 0.000 0.977 11 A CB -1.817 17.330 19.000 0.244 0.000 0.761 11 A HN 0.535 nan 8.150 nan 0.000 0.549 12 T N -0.568 113.420 114.554 -0.944 0.000 2.915 12 T HA -0.047 4.303 4.350 0.000 0.000 0.269 12 T C 1.575 176.042 174.700 -0.388 0.000 1.071 12 T CA 1.097 62.624 62.100 -0.954 0.000 1.132 12 T CB -0.409 67.463 68.868 -1.660 0.000 0.878 12 T HN 0.437 nan 8.240 nan 0.000 0.479 13 L N -0.319 120.717 121.223 -0.312 0.000 2.642 13 L HA 0.109 4.449 4.340 0.000 0.000 0.236 13 L C 1.076 177.890 176.870 -0.093 0.000 1.169 13 L CA 1.776 56.521 54.840 -0.159 0.000 0.851 13 L CB -0.466 41.516 42.059 -0.128 0.000 0.968 13 L HN 0.128 nan 8.230 nan 0.000 0.453 14 K N 0.031 120.374 120.400 -0.094 0.000 2.600 14 K HA 0.115 4.435 4.320 0.000 0.000 0.210 14 K C 0.020 176.600 176.600 -0.032 0.000 1.650 14 K CA 0.184 56.443 56.287 -0.046 0.000 1.024 14 K CB 0.562 33.041 32.500 -0.034 0.000 1.370 14 K HN 0.433 nan 8.250 nan 0.000 0.619 15 E N 0.895 121.071 120.200 -0.039 0.000 2.103 15 E HA 0.356 4.706 4.350 0.000 0.000 0.254 15 E C 0.181 176.781 176.600 -0.000 0.000 0.940 15 E CA -0.114 56.290 56.400 0.005 0.000 0.771 15 E CB 0.396 30.143 29.700 0.079 0.000 1.153 15 E HN 0.116 nan 8.360 nan 0.000 0.428 16 N N 3.653 122.330 118.700 -0.039 0.000 2.463 16 N HA -0.156 4.584 4.740 0.000 0.000 0.252 16 N C -0.381 175.012 175.510 -0.195 0.000 1.658 16 N CA 0.754 53.736 53.050 -0.113 0.000 3.289 16 N CB -0.964 37.506 38.487 -0.029 0.000 1.511 16 N HN 0.400 nan 8.380 nan 0.000 1.132 17 L N 1.547 122.721 121.223 -0.082 0.000 2.354 17 L HA 0.418 4.758 4.340 0.000 0.000 0.212 17 L C 0.648 177.477 176.870 -0.068 0.000 1.091 17 L CA 1.188 55.987 54.840 -0.069 0.000 0.828 17 L CB -0.536 41.530 42.059 0.012 0.000 0.973 17 L HN 0.264 nan 8.230 nan 0.000 0.461 18 E N 1.182 121.350 120.200 -0.052 0.000 3.012 18 E HA 0.272 4.622 4.350 0.000 0.000 0.228 18 E C -0.399 176.174 176.600 -0.043 0.000 1.184 18 E CA -0.071 56.306 56.400 -0.038 0.000 1.407 18 E CB 0.707 30.394 29.700 -0.022 0.000 1.438 18 E HN 0.079 nan 8.360 nan 0.000 0.435 19 R N -0.720 119.738 120.500 -0.070 0.000 3.625 19 R HA 0.006 4.346 4.340 0.000 0.000 0.272 19 R C -0.686 175.536 176.300 -0.131 0.000 0.944 19 R CA 0.610 56.669 56.100 -0.069 0.000 0.834 19 R CB -0.603 29.670 30.300 -0.045 0.000 1.370 19 R HN 0.152 nan 8.270 nan 0.000 0.536 20 A N 0.919 123.666 122.820 -0.122 0.000 3.367 20 A HA -0.289 4.031 4.320 0.000 0.000 0.270 20 A C 0.450 177.921 177.584 -0.189 0.000 1.135 20 A CA 2.918 54.841 52.037 -0.189 0.000 0.990 20 A CB -1.351 17.416 19.000 -0.389 0.000 1.026 20 A HN 1.724 nan 8.150 nan 0.000 0.763 21 Q N -3.487 116.235 119.800 -0.129 0.000 3.217 21 Q HA 0.114 4.454 4.340 0.000 0.000 0.025 21 Q C -0.076 175.811 176.000 -0.189 0.000 1.708 21 Q CA 2.308 58.053 55.803 -0.097 0.000 0.234 21 Q CB -1.266 27.456 28.738 -0.027 0.000 0.989 21 Q HN 2.098 nan 8.270 nan 0.000 0.321 22 G N 1.617 110.344 108.800 -0.122 0.000 2.417 22 G HA2 0.710 4.670 3.960 0.000 0.000 0.320 22 G HA3 0.710 4.670 3.960 0.000 0.000 0.320 22 G C -0.324 174.539 174.900 -0.062 0.000 1.204 22 G CA 1.137 46.161 45.100 -0.127 0.000 0.923 22 G HN 1.722 nan 8.290 nan 0.000 0.466 23 S N 2.636 118.296 115.700 -0.067 0.000 4.188 23 S HA 0.016 4.486 4.470 0.000 0.000 0.637 23 S C 0.656 175.308 174.600 0.087 0.000 1.190 23 S CA 0.660 58.893 58.200 0.055 0.000 1.489 23 S CB -1.466 61.777 63.200 0.072 0.000 0.337 23 S HN 2.457 nan 8.310 nan 0.000 1.553 24 F N 0.016 119.945 119.950 -0.035 0.000 2.538 24 F HA -0.303 4.224 4.527 0.000 0.000 0.738 24 F C 0.347 176.177 175.800 0.050 0.000 0.485 24 F CA 1.188 59.164 58.000 -0.040 0.000 0.736 24 F CB -1.718 37.184 39.000 -0.163 0.000 1.600 24 F HN 1.363 nan 8.300 nan 0.000 0.275 25 F N 2.160 122.009 119.950 -0.167 0.000 1.907 25 F HA -0.135 4.392 4.527 0.000 0.000 0.334 25 F C 0.803 176.945 175.800 0.570 0.000 0.631 25 F CA 1.603 59.142 58.000 -0.768 0.000 0.867 25 F CB -0.155 37.656 39.000 -1.982 0.000 0.792 25 F HN 0.333 nan 8.300 nan 0.000 0.584 26 L N 2.297 124.338 121.223 1.363 0.000 3.112 26 L HA 0.448 4.788 4.340 0.000 0.000 0.166 26 L C 0.729 177.695 176.870 0.160 0.000 1.170 26 L CA 0.540 55.786 54.840 0.677 0.000 0.854 26 L CB -0.793 41.567 42.059 0.502 0.000 1.424 26 L HN 0.517 nan 8.230 nan 0.000 0.542 27 V N -2.098 117.820 119.914 0.007 0.000 6.054 27 V HA 0.560 4.680 4.120 0.000 0.000 0.082 27 V C -0.687 175.204 176.094 -0.339 0.000 0.991 27 V CA 0.286 62.384 62.300 -0.336 0.000 1.253 27 V CB 0.979 32.754 31.823 -0.080 0.000 2.395 27 V HN 0.692 nan 8.190 nan 0.000 0.360 28 N N -1.884 116.806 118.700 -0.017 0.000 4.608 28 N HA -0.104 4.636 4.740 0.000 0.000 0.306 28 N C -1.363 174.192 175.510 0.076 0.000 0.920 28 N CA 0.839 53.961 53.050 0.119 0.000 1.102 28 N CB -1.153 37.426 38.487 0.154 0.000 1.226 28 N HN 0.750 nan 8.380 nan 0.000 0.418 29 Y N 0.281 120.484 120.300 -0.162 0.000 3.200 29 Y HA 0.476 5.026 4.550 0.000 0.000 0.278 29 Y C -0.159 175.644 175.900 -0.161 0.000 1.960 29 Y CA -0.099 57.920 58.100 -0.135 0.000 1.048 29 Y CB 0.634 39.068 38.460 -0.044 0.000 1.768 29 Y HN 0.474 nan 8.280 nan 0.000 0.464 30 Q N 0.503 120.432 119.800 0.216 0.000 2.013 30 Q HA 0.330 4.670 4.340 0.000 0.000 0.233 30 Q C -0.138 176.017 176.000 0.258 0.000 0.834 30 Q CA 0.128 55.984 55.803 0.088 0.000 1.040 30 Q CB 1.555 30.264 28.738 -0.048 0.000 1.248 30 Q HN 0.891 nan 8.270 nan 0.000 0.425 31 G N 0.848 109.820 108.800 0.288 0.000 3.158 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.538 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.538 31 G C -0.207 174.763 174.900 0.117 0.000 1.591 31 G CA 0.032 45.210 45.100 0.129 0.000 1.111 31 G HN 0.160 nan 8.290 nan 0.000 0.573 32 L N 0.571 121.802 121.223 0.013 0.000 3.155 32 L HA 0.285 4.625 4.340 0.000 0.000 0.223 32 L C -0.518 176.365 176.870 0.023 0.000 1.680 32 L CA 0.386 55.233 54.840 0.013 0.000 2.242 32 L CB -1.362 40.647 42.059 -0.083 0.000 2.134 32 L HN 0.473 nan 8.230 nan 0.000 0.660 33 P HA -0.066 nan 4.420 nan 0.000 0.215 33 P C 0.168 177.494 177.300 0.044 0.000 1.163 33 P CA 1.569 64.679 63.100 0.018 0.000 0.894 33 P CB -0.192 31.510 31.700 0.003 0.000 0.791 34 A N 0.123 122.981 122.820 0.064 0.000 1.971 34 A HA -0.204 4.116 4.320 0.000 0.000 0.336 34 A C 1.326 178.995 177.584 0.142 0.000 0.828 34 A CA 0.928 53.045 52.037 0.134 0.000 1.494 34 A CB -0.578 18.548 19.000 0.210 0.000 0.631 34 A HN 0.032 nan 8.150 nan 0.000 0.239 35 K N 0.929 121.352 120.400 0.038 0.000 2.374 35 K HA 0.144 4.464 4.320 0.000 0.000 0.202 35 K C 0.827 177.302 176.600 -0.208 0.000 1.040 35 K CA 1.178 57.452 56.287 -0.022 0.000 1.085 35 K CB 0.255 32.741 32.500 -0.024 0.000 0.873 35 K HN 0.922 nan 8.250 nan 0.000 0.539 36 E N -1.725 118.370 120.200 -0.176 0.000 4.519 36 E HA 0.088 4.438 4.350 0.000 0.000 0.154 36 E C -0.740 175.952 176.600 0.154 0.000 1.223 36 E CA -0.123 56.098 56.400 -0.298 0.000 0.738 36 E CB -0.494 29.131 29.700 -0.124 0.000 2.288 36 E HN -0.047 nan 8.360 nan 0.000 0.487 37 T N 0.668 115.319 114.554 0.162 0.000 3.213 37 T HA -0.211 4.139 4.350 0.000 0.000 0.427 37 T C -0.330 174.696 174.700 0.544 0.000 0.772 37 T CA 1.553 63.814 62.100 0.268 0.000 2.150 37 T CB -1.601 67.400 68.868 0.221 0.000 1.655 37 T HN 0.475 nan 8.240 nan 0.000 0.584 38 H N 1.046 120.249 119.070 0.222 0.000 4.150 38 H HA 0.779 5.335 4.556 0.000 0.000 0.267 38 H C 1.726 177.299 175.328 0.408 0.000 1.481 38 H CA -0.016 56.208 56.048 0.294 0.000 1.230 38 H CB -0.337 29.516 29.762 0.151 0.000 0.975 38 H HN 0.843 nan 8.280 nan 0.000 0.637 39 A N -0.119 122.935 122.820 0.390 0.000 2.945 39 A HA -0.145 4.175 4.320 0.000 0.000 0.251 39 A C -0.292 177.429 177.584 0.228 0.000 1.355 39 A CA 0.750 52.957 52.037 0.284 0.000 0.905 39 A CB -2.130 17.054 19.000 0.307 0.000 1.104 39 A HN 0.284 nan 8.150 nan 0.000 0.733 40 L N -1.110 120.172 121.223 0.098 0.000 2.322 40 L HA 0.763 5.103 4.340 0.000 0.000 0.281 40 L C 1.116 177.855 176.870 -0.219 0.000 1.014 40 L CA 0.166 54.872 54.840 -0.224 0.000 0.815 40 L CB 1.335 43.038 42.059 -0.592 0.000 1.247 40 L HN 0.605 nan 8.230 nan 0.000 0.421 41 R N 2.331 122.758 120.500 -0.122 0.000 3.653 41 R HA -0.222 4.118 4.340 0.000 0.000 0.485 41 R C 0.767 177.082 176.300 0.025 0.000 0.840 41 R CA 1.967 58.044 56.100 -0.037 0.000 1.409 41 R CB -1.367 28.940 30.300 0.012 0.000 2.089 41 R HN 0.924 nan 8.270 nan 0.000 0.482 42 Q N -1.166 118.660 119.800 0.043 0.000 2.164 42 Q HA 0.422 4.762 4.340 0.000 0.000 0.226 42 Q C 0.729 176.755 176.000 0.042 0.000 0.813 42 Q CA 0.711 56.548 55.803 0.057 0.000 0.978 42 Q CB 0.587 29.380 28.738 0.092 0.000 1.149 42 Q HN 0.267 nan 8.270 nan 0.000 0.489 43 A N 1.703 124.540 122.820 0.029 0.000 2.055 43 A HA 0.091 4.411 4.320 0.000 0.000 0.213 43 A C 0.889 178.485 177.584 0.020 0.000 1.602 43 A CA 1.183 53.237 52.037 0.029 0.000 1.738 43 A CB -1.291 17.716 19.000 0.012 0.000 0.692 43 A HN 0.786 nan 8.150 nan 0.000 0.658 44 L N -3.716 117.521 121.223 0.023 0.000 2.357 44 L HA -0.295 4.045 4.340 0.000 0.000 0.487 44 L C 1.289 178.164 176.870 0.009 0.000 1.817 44 L CA 1.702 56.551 54.840 0.016 0.000 3.133 44 L CB -1.161 40.906 42.059 0.013 0.000 1.446 44 L HN 0.497 nan 8.230 nan 0.000 0.816 45 K N -2.935 117.465 120.400 0.000 0.000 2.639 45 K HA 0.009 4.329 4.320 0.000 0.000 0.155 45 K C 1.172 177.760 176.600 -0.020 0.000 2.086 45 K CA 0.309 56.592 56.287 -0.006 0.000 1.353 45 K CB -0.075 32.423 32.500 -0.004 0.000 2.331 45 K HN 0.254 nan 8.250 nan 0.000 0.554 46 Q N 0.830 120.616 119.800 -0.024 0.000 1.962 46 Q HA 0.190 4.530 4.340 0.000 0.000 0.204 46 Q C 0.565 176.533 176.000 -0.053 0.000 0.979 46 Q CA 1.825 57.602 55.803 -0.044 0.000 0.847 46 Q CB 0.248 28.964 28.738 -0.036 0.000 0.906 46 Q HN 0.505 nan 8.270 nan 0.000 0.458 47 N N -3.186 115.495 118.700 -0.033 0.000 2.462 47 N HA -0.075 4.665 4.740 0.000 0.000 0.307 47 N C 0.331 175.843 175.510 0.003 0.000 1.652 47 N CA 0.057 53.093 53.050 -0.024 0.000 3.278 47 N CB -0.623 37.833 38.487 -0.052 0.000 1.523 47 N HN 0.382 nan 8.380 nan 0.000 1.133 48 G N 1.519 110.327 108.800 0.013 0.000 2.561 48 G HA2 -0.065 3.895 3.960 0.000 0.000 0.360 48 G HA3 -0.065 3.895 3.960 0.000 0.000 0.360 48 G C 0.402 175.357 174.900 0.093 0.000 1.328 48 G CA 0.640 45.770 45.100 0.049 0.000 0.918 48 G HN 1.378 nan 8.290 nan 0.000 0.542 49 A N -0.705 122.180 122.820 0.109 0.000 1.536 49 A HA 0.274 4.594 4.320 0.000 0.000 0.257 49 A C 0.980 178.863 177.584 0.499 0.000 1.138 49 A CA 3.072 55.212 52.037 0.172 0.000 0.999 49 A CB -0.946 18.044 19.000 -0.016 0.000 1.057 49 A HN 2.757 nan 8.150 nan 0.000 0.231 50 R N 0.571 121.472 120.500 0.668 0.000 4.513 50 R HA 0.706 5.046 4.340 0.000 0.000 0.250 50 R C -1.865 174.392 176.300 -0.072 0.000 0.900 50 R CA 0.271 56.496 56.100 0.210 0.000 0.654 50 R CB -0.085 30.291 30.300 0.125 0.000 2.010 50 R HN 1.174 nan 8.270 nan 0.000 0.380 51 L N 0.518 121.746 121.223 0.008 0.000 2.983 51 L HA 0.361 4.701 4.340 0.000 0.000 0.249 51 L C 0.293 177.327 176.870 0.273 0.000 0.963 51 L CA -0.798 54.136 54.840 0.158 0.000 1.011 51 L CB 1.529 43.565 42.059 -0.037 0.000 1.607 51 L HN 0.571 nan 8.230 nan 0.000 0.447 52 F N 0.808 120.727 119.950 -0.053 0.000 1.999 52 F HA 0.148 4.675 4.527 0.000 0.000 0.293 52 F C 1.338 177.098 175.800 -0.066 0.000 1.173 52 F CA 1.359 59.330 58.000 -0.049 0.000 1.162 52 F CB -0.098 38.884 39.000 -0.030 0.000 0.981 52 F HN 0.439 nan 8.300 nan 0.000 0.479 53 V N -4.407 115.588 119.914 0.135 0.000 3.772 53 V HA 0.470 4.590 4.120 0.000 0.000 0.331 53 V C -0.172 175.898 176.094 -0.039 0.000 1.962 53 V CA -1.415 60.893 62.300 0.013 0.000 0.939 53 V CB -0.131 31.708 31.823 0.026 0.000 0.840 53 V HN 0.728 nan 8.190 nan 0.000 0.468 54 A N 0.748 123.548 122.820 -0.034 0.000 2.519 54 A HA -0.271 4.049 4.320 0.000 0.000 0.297 54 A C 1.484 179.020 177.584 -0.080 0.000 1.472 54 A CA 2.279 54.287 52.037 -0.048 0.000 0.739 54 A CB -1.922 17.057 19.000 -0.035 0.000 1.096 54 A HN 1.701 nan 8.150 nan 0.000 0.414 55 K N 0.762 121.101 120.400 -0.102 0.000 2.030 55 K HA -0.383 3.937 4.320 0.000 0.000 0.222 55 K C 1.671 178.209 176.600 -0.104 0.000 1.056 55 K CA 2.815 59.025 56.287 -0.128 0.000 0.957 55 K CB -0.458 31.954 32.500 -0.147 0.000 0.727 55 K HN 0.766 nan 8.250 nan 0.000 0.452 56 N N 0.468 119.118 118.700 -0.083 0.000 2.011 56 N HA -0.184 4.556 4.740 0.000 0.000 0.199 56 N C 1.671 177.143 175.510 -0.063 0.000 1.047 56 N CA 2.229 55.239 53.050 -0.067 0.000 0.863 56 N CB -1.334 37.122 38.487 -0.052 0.000 1.056 56 N HN 0.286 nan 8.380 nan 0.000 0.427 57 T N 2.566 117.086 114.554 -0.057 0.000 2.210 57 T HA -0.191 4.159 4.350 0.000 0.000 0.204 57 T C 1.801 176.461 174.700 -0.066 0.000 1.651 57 T CA 2.184 64.252 62.100 -0.054 0.000 1.240 57 T CB -0.951 67.888 68.868 -0.048 0.000 0.866 57 T HN 0.316 nan 8.240 nan 0.000 0.385 58 L N 1.312 122.485 121.223 -0.084 0.000 1.981 58 L HA -0.168 4.172 4.340 0.000 0.000 0.243 58 L C 2.553 179.373 176.870 -0.083 0.000 1.088 58 L CA 1.810 56.593 54.840 -0.095 0.000 0.849 58 L CB -1.741 40.241 42.059 -0.128 0.000 0.914 58 L HN 0.455 nan 8.230 nan 0.000 0.429 59 I N -0.304 120.208 120.570 -0.097 0.000 2.141 59 I HA -0.352 3.818 4.170 0.000 0.000 0.243 59 I C 2.727 178.800 176.117 -0.073 0.000 1.035 59 I CA 1.861 63.107 61.300 -0.090 0.000 1.302 59 I CB -0.595 37.331 38.000 -0.125 0.000 1.006 59 I HN 0.353 nan 8.210 nan 0.000 0.413 60 R N -0.271 120.185 120.500 -0.073 0.000 2.226 60 R HA -0.124 4.216 4.340 0.000 0.000 0.246 60 R C 1.711 177.984 176.300 -0.046 0.000 1.161 60 R CA 1.485 57.550 56.100 -0.059 0.000 0.997 60 R CB -0.881 29.386 30.300 -0.055 0.000 0.870 60 R HN 0.525 nan 8.270 nan 0.000 0.465 61 L N -2.693 118.503 121.223 -0.046 0.000 2.885 61 L HA 0.318 4.658 4.340 0.000 0.000 0.263 61 L C 1.484 178.332 176.870 -0.037 0.000 1.033 61 L CA 0.843 55.661 54.840 -0.037 0.000 1.051 61 L CB -0.919 41.121 42.059 -0.033 0.000 1.860 61 L HN -0.041 nan 8.230 nan 0.000 0.544 62 A N 1.250 124.042 122.820 -0.046 0.000 2.310 62 A HA -0.069 4.251 4.320 0.000 0.000 0.216 62 A C 1.272 178.835 177.584 -0.034 0.000 1.197 62 A CA 0.999 53.008 52.037 -0.047 0.000 0.690 62 A CB -1.493 17.468 19.000 -0.066 0.000 0.779 62 A HN 0.608 nan 8.150 nan 0.000 0.496 63 L N -4.475 116.731 121.223 -0.029 0.000 1.880 63 L HA -0.351 3.989 4.340 0.000 0.000 0.396 63 L C 0.718 177.585 176.870 -0.004 0.000 1.149 63 L CA 1.073 55.903 54.840 -0.017 0.000 1.147 63 L CB -0.938 41.113 42.059 -0.013 0.000 0.170 63 L HN 0.183 nan 8.230 nan 0.000 0.454 64 K N 0.884 121.287 120.400 0.006 0.000 2.186 64 K HA 0.069 4.389 4.320 0.000 0.000 0.214 64 K C -0.179 176.431 176.600 0.017 0.000 0.868 64 K CA 1.430 57.729 56.287 0.020 0.000 0.986 64 K CB -0.476 32.038 32.500 0.023 0.000 0.837 64 K HN 0.891 nan 8.250 nan 0.000 0.719 65 E N -0.757 119.452 120.200 0.015 0.000 7.683 65 E HA -0.153 4.197 4.350 0.000 0.000 0.459 65 E C -1.140 175.468 176.600 0.013 0.000 0.466 65 E CA 0.490 56.896 56.400 0.010 0.000 0.834 65 E CB -0.937 28.764 29.700 0.002 0.000 0.971 65 E HN 0.398 nan 8.360 nan 0.000 0.262 66 L N -1.155 120.074 121.223 0.009 0.000 0.589 66 L HA -0.152 4.188 4.340 0.000 0.000 0.356 66 L C 0.956 177.834 176.870 0.013 0.000 1.004 66 L CA 0.610 55.453 54.840 0.005 0.000 1.223 66 L CB -1.042 41.015 42.059 -0.003 0.000 0.059 66 L HN 0.854 nan 8.230 nan 0.000 0.097 67 G N 2.361 111.167 108.800 0.010 0.000 2.468 67 G HA2 0.552 4.512 3.960 0.000 0.000 0.264 67 G HA3 0.552 4.512 3.960 0.000 0.000 0.264 67 G C 0.098 175.013 174.900 0.026 0.000 1.460 67 G CA -0.294 44.817 45.100 0.017 0.000 1.060 67 G HN 0.890 nan 8.290 nan 0.000 0.543 68 L N -0.322 120.918 121.223 0.029 0.000 2.794 68 L HA -0.102 4.238 4.340 0.000 0.000 0.613 68 L C -2.372 174.532 176.870 0.056 0.000 1.002 68 L CA -0.002 54.862 54.840 0.039 0.000 1.323 68 L CB -1.892 40.193 42.059 0.043 0.000 1.787 68 L HN 0.470 nan 8.230 nan 0.000 0.859 69 P HA 0.420 nan 4.420 nan 0.000 0.352 69 P C 0.750 178.090 177.300 0.067 0.000 1.201 69 P CA 0.081 63.217 63.100 0.060 0.000 0.780 69 P CB 1.687 33.413 31.700 0.043 0.000 1.573 70 E N -1.674 118.561 120.200 0.058 0.000 3.533 70 E HA -0.311 4.039 4.350 0.000 0.000 0.457 70 E C 0.650 177.293 176.600 0.072 0.000 1.598 70 E CA 3.350 59.783 56.400 0.055 0.000 1.248 70 E CB -0.969 28.757 29.700 0.044 0.000 1.278 70 E HN 0.618 nan 8.360 nan 0.000 0.395 71 L N -4.182 117.087 121.223 0.076 0.000 8.800 71 L HA -0.001 4.339 4.340 0.000 0.000 0.055 71 L C 0.749 177.666 176.870 0.079 0.000 1.149 71 L CA 1.672 56.569 54.840 0.096 0.000 0.971 71 L CB -1.745 40.386 42.059 0.120 0.000 3.208 71 L HN 0.782 nan 8.230 nan 0.000 1.344 72 D N -0.951 119.499 120.400 0.083 0.000 3.598 72 D HA -0.190 4.450 4.640 0.000 0.000 0.217 72 D C 1.358 177.704 176.300 0.078 0.000 1.006 72 D CA 4.136 58.177 54.000 0.068 0.000 2.236 72 D CB -1.483 39.347 40.800 0.049 0.000 1.213 72 D HN 2.392 nan 8.370 nan 0.000 0.510 73 G N 1.152 109.999 108.800 0.078 0.000 5.001 73 G HA2 -0.334 3.626 3.960 0.000 0.000 0.306 73 G HA3 -0.334 3.626 3.960 0.000 0.000 0.306 73 G C 0.913 175.850 174.900 0.061 0.000 1.491 73 G CA 2.993 48.141 45.100 0.079 0.000 1.324 73 G HN 1.476 nan 8.290 nan 0.000 0.829 74 L N -3.226 118.032 121.223 0.058 0.000 4.743 74 L HA 0.491 4.831 4.340 0.000 0.000 0.479 74 L C -0.507 176.384 176.870 0.035 0.000 0.994 74 L CA 0.072 54.937 54.840 0.041 0.000 1.804 74 L CB -1.200 40.883 42.059 0.040 0.000 1.587 74 L HN 0.428 nan 8.230 nan 0.000 0.582 75 Q N 0.910 120.733 119.800 0.039 0.000 2.399 75 Q HA 0.845 5.185 4.340 0.000 0.000 0.276 75 Q C 0.219 176.224 176.000 0.008 0.000 1.098 75 Q CA 0.358 56.174 55.803 0.021 0.000 0.827 75 Q CB 2.832 31.582 28.738 0.021 0.000 1.386 75 Q HN 0.336 nan 8.270 nan 0.000 0.443 76 G N 0.892 109.682 108.800 -0.017 0.000 2.782 76 G HA2 0.720 4.680 3.960 0.000 0.000 0.201 76 G HA3 0.720 4.680 3.960 0.000 0.000 0.201 76 G C -2.602 172.256 174.900 -0.069 0.000 1.374 76 G CA -1.072 44.010 45.100 -0.030 0.000 1.039 76 G HN 0.366 nan 8.290 nan 0.000 0.576 77 P HA 0.470 nan 4.420 nan 0.000 0.307 77 P C -0.589 176.634 177.300 -0.129 0.000 1.385 77 P CA -0.340 62.684 63.100 -0.127 0.000 1.108 77 P CB 2.781 34.422 31.700 -0.098 0.000 1.505 78 S N 0.459 116.055 115.700 -0.173 0.000 6.537 78 S HA 0.436 4.906 4.470 0.000 0.000 0.110 78 S C 0.021 174.501 174.600 -0.200 0.000 1.468 78 S CA 0.244 58.348 58.200 -0.159 0.000 0.960 78 S CB -0.445 62.672 63.200 -0.138 0.000 1.610 78 S HN 0.342 nan 8.310 nan 0.000 0.574 79 A N 0.819 123.493 122.820 -0.243 0.000 2.616 79 A HA 0.801 5.121 4.320 0.000 0.000 0.294 79 A C 0.492 177.812 177.584 -0.439 0.000 1.091 79 A CA -0.142 51.723 52.037 -0.286 0.000 0.971 79 A CB -0.096 18.760 19.000 -0.239 0.000 1.222 79 A HN 0.387 nan 8.150 nan 0.000 0.521 80 V N -1.055 118.584 119.914 -0.457 0.000 5.633 80 V HA 0.432 4.552 4.120 0.000 0.000 0.273 80 V C 0.512 176.332 176.094 -0.458 0.000 1.423 80 V CA 0.336 62.292 62.300 -0.574 0.000 0.638 80 V CB 1.129 32.682 31.823 -0.450 0.000 1.323 80 V HN 0.296 nan 8.190 nan 0.000 0.370 81 V N -0.947 118.719 119.914 -0.414 0.000 3.114 81 V HA 0.563 4.683 4.120 0.000 0.000 0.308 81 V C -2.037 173.820 176.094 -0.395 0.000 1.168 81 V CA -0.590 61.498 62.300 -0.355 0.000 1.015 81 V CB 2.183 33.829 31.823 -0.296 0.000 1.050 81 V HN 0.541 nan 8.190 nan 0.000 0.433 82 F N 4.719 124.434 119.950 -0.392 0.000 2.659 82 F HA 0.506 5.033 4.527 0.000 0.000 0.342 82 F C -0.048 175.908 175.800 0.260 0.000 1.168 82 F CA -0.722 57.082 58.000 -0.326 0.000 1.003 82 F CB 1.388 39.275 39.000 -1.855 0.000 1.267 82 F HN 0.632 nan 8.300 nan 0.000 0.463 83 Y N 1.854 122.507 120.300 0.588 0.000 2.815 83 Y HA -0.035 4.515 4.550 0.000 0.000 0.509 83 Y C 0.526 176.477 175.900 0.084 0.000 1.318 83 Y CA 0.613 58.855 58.100 0.237 0.000 2.179 83 Y CB 0.234 38.766 38.460 0.119 0.000 1.766 83 Y HN 0.315 nan 8.280 nan 0.000 0.711 84 E N 1.127 121.455 120.200 0.213 0.000 2.646 84 E HA 0.237 4.587 4.350 0.000 0.000 0.336 84 E C -1.841 174.781 176.600 0.037 0.000 1.027 84 E CA -0.442 56.000 56.400 0.071 0.000 0.765 84 E CB 0.968 30.739 29.700 0.118 0.000 1.545 84 E HN 0.475 nan 8.360 nan 0.000 0.382 85 D N 2.144 122.524 120.400 -0.033 0.000 2.687 85 D HA 0.127 4.767 4.640 0.000 0.000 0.213 85 D C -2.577 173.751 176.300 0.048 0.000 1.218 85 D CA -0.875 53.141 54.000 0.028 0.000 0.768 85 D CB 2.442 43.286 40.800 0.075 0.000 1.855 85 D HN 0.025 nan 8.370 nan 0.000 0.508 86 P HA 0.204 nan 4.420 nan 0.000 0.262 86 P C -0.084 177.261 177.300 0.075 0.000 1.651 86 P CA -0.029 63.112 63.100 0.067 0.000 1.119 86 P CB 0.613 32.325 31.700 0.020 0.000 1.552 87 V N -0.715 119.260 119.914 0.103 0.000 4.114 87 V HA 0.448 4.568 4.120 0.000 0.000 0.505 87 V C 0.848 176.934 176.094 -0.013 0.000 1.609 87 V CA -0.009 62.300 62.300 0.016 0.000 2.377 87 V CB 0.291 32.118 31.823 0.006 0.000 0.852 87 V HN 0.198 nan 8.190 nan 0.000 0.562 88 A N 2.768 125.529 122.820 -0.098 0.000 3.287 88 A HA 0.293 4.613 4.320 0.000 0.000 0.335 88 A C 2.275 179.768 177.584 -0.153 0.000 0.606 88 A CA 2.170 54.078 52.037 -0.216 0.000 1.556 88 A CB -1.178 17.147 19.000 -1.125 0.000 0.918 88 A HN 2.315 nan 8.150 nan 0.000 0.524 89 A N -2.518 120.183 122.820 -0.199 0.000 3.958 89 A HA -0.245 4.075 4.320 0.000 0.000 0.329 89 A C 2.528 180.081 177.584 -0.051 0.000 1.874 89 A CA 4.290 56.264 52.037 -0.106 0.000 0.886 89 A CB -1.873 17.055 19.000 -0.121 0.000 1.111 89 A HN 2.451 nan 8.150 nan 0.000 0.396 90 A N -2.418 120.373 122.820 -0.049 0.000 1.877 90 A HA -0.132 4.188 4.320 0.000 0.000 0.216 90 A C 2.085 179.662 177.584 -0.011 0.000 1.186 90 A CA 2.450 54.471 52.037 -0.026 0.000 0.620 90 A CB -0.430 18.555 19.000 -0.024 0.000 0.822 90 A HN 0.582 nan 8.150 nan 0.000 0.443 91 K N -0.913 119.484 120.400 -0.005 0.000 2.296 91 K HA -0.022 4.298 4.320 0.000 0.000 0.200 91 K C 2.069 178.697 176.600 0.047 0.000 1.048 91 K CA 1.065 57.365 56.287 0.022 0.000 0.966 91 K CB -0.558 31.962 32.500 0.034 0.000 0.754 91 K HN 0.492 nan 8.250 nan 0.000 0.466 92 T N 1.941 116.522 114.554 0.046 0.000 2.565 92 T HA -0.165 4.185 4.350 0.000 0.000 0.265 92 T C 1.662 176.416 174.700 0.090 0.000 1.082 92 T CA 1.292 63.454 62.100 0.103 0.000 1.173 92 T CB 0.019 68.922 68.868 0.059 0.000 0.864 92 T HN 0.087 nan 8.240 nan 0.000 0.425 93 L N 0.519 121.772 121.223 0.051 0.000 2.249 93 L HA 0.204 4.544 4.340 0.000 0.000 0.207 93 L C 0.990 177.857 176.870 -0.005 0.000 1.090 93 L CA 0.415 55.273 54.840 0.030 0.000 0.802 93 L CB -0.362 41.705 42.059 0.014 0.000 0.947 93 L HN 0.105 nan 8.230 nan 0.000 0.453 94 V N 2.611 122.526 119.914 0.002 0.000 2.441 94 V HA -0.115 4.005 4.120 0.000 0.000 0.279 94 V C 0.929 177.025 176.094 0.003 0.000 0.990 94 V CA 0.963 63.258 62.300 -0.008 0.000 1.116 94 V CB 0.128 31.952 31.823 0.001 0.000 0.977 94 V HN 0.645 nan 8.190 nan 0.000 0.470 95 Q N 3.237 123.014 119.800 -0.039 0.000 6.783 95 Q HA -0.203 4.137 4.340 0.000 0.000 0.322 95 Q C -0.264 175.643 176.000 -0.154 0.000 1.353 95 Q CA 1.476 57.267 55.803 -0.020 0.000 0.598 95 Q CB -0.684 28.116 28.738 0.104 0.000 0.362 95 Q HN 0.588 nan 8.270 nan 0.000 0.906 96 F N -1.174 118.735 119.950 -0.067 0.000 2.688 96 F HA 0.554 5.081 4.527 0.000 0.000 0.308 96 F C -0.384 175.384 175.800 -0.053 0.000 1.117 96 F CA 0.382 58.329 58.000 -0.089 0.000 0.976 96 F CB 2.038 40.900 39.000 -0.230 0.000 1.291 96 F HN 0.154 nan 8.300 nan 0.000 0.439 97 A N 2.065 124.995 122.820 0.182 0.000 4.236 97 A HA -0.083 4.237 4.320 0.000 0.000 0.176 97 A C 0.169 177.798 177.584 0.074 0.000 1.279 97 A CA 0.311 52.454 52.037 0.176 0.000 1.149 97 A CB -2.129 16.975 19.000 0.174 0.000 0.972 97 A HN 0.956 nan 8.150 nan 0.000 0.701 98 K N 1.526 121.920 120.400 -0.010 0.000 2.604 98 K HA 0.203 4.523 4.320 0.000 0.000 0.278 98 K C 0.622 177.233 176.600 0.019 0.000 0.975 98 K CA 1.121 57.390 56.287 -0.030 0.000 1.066 98 K CB 0.225 32.689 32.500 -0.060 0.000 0.840 98 K HN 1.163 nan 8.250 nan 0.000 0.491 99 S N 3.782 119.490 115.700 0.014 0.000 2.576 99 S HA 0.049 4.519 4.470 0.000 0.000 0.276 99 S C -0.229 174.385 174.600 0.023 0.000 1.339 99 S CA -0.518 57.698 58.200 0.027 0.000 1.039 99 S CB 0.124 63.336 63.200 0.019 0.000 0.902 99 S HN 0.806 nan 8.310 nan 0.000 0.516 100 N N 2.483 121.202 118.700 0.032 0.000 2.167 100 N HA -0.057 4.683 4.740 0.000 0.000 0.258 100 N C -1.783 173.736 175.510 0.015 0.000 1.241 100 N CA -0.707 52.358 53.050 0.026 0.000 0.829 100 N CB 0.016 38.520 38.487 0.029 0.000 1.072 100 N HN 0.430 nan 8.380 nan 0.000 0.466 101 P HA -0.061 nan 4.420 nan 0.000 0.213 101 P C -0.180 177.125 177.300 0.009 0.000 1.176 101 P CA 1.126 64.231 63.100 0.009 0.000 0.894 101 P CB 0.189 31.892 31.700 0.004 0.000 0.771 102 K N -2.334 118.067 120.400 0.002 0.000 7.216 102 K HA 0.002 4.322 4.320 0.000 0.000 0.990 102 K C 0.789 177.386 176.600 -0.005 0.000 1.757 102 K CA 0.790 57.075 56.287 -0.003 0.000 1.262 102 K CB -1.904 30.602 32.500 0.010 0.000 2.756 102 K HN 0.211 nan 8.250 nan 0.000 0.304 103 G N 2.887 111.679 108.800 -0.013 0.000 2.817 103 G HA2 -0.333 3.627 3.960 0.000 0.000 0.226 103 G HA3 -0.333 3.627 3.960 0.000 0.000 0.226 103 G C 1.096 175.994 174.900 -0.004 0.000 1.115 103 G CA 1.454 46.548 45.100 -0.011 0.000 0.750 103 G HN 0.579 nan 8.290 nan 0.000 0.637 104 I N 1.750 122.321 120.570 0.002 0.000 3.545 104 I HA 0.345 4.515 4.170 0.000 0.000 0.207 104 I C -1.601 174.514 176.117 -0.002 0.000 1.437 104 I CA -2.407 58.895 61.300 0.002 0.000 0.700 104 I CB 0.491 38.497 38.000 0.010 0.000 1.832 104 I HN -0.030 nan 8.210 nan 0.000 0.908 105 P HA 0.231 nan 4.420 nan 0.000 0.285 105 P C -0.828 176.465 177.300 -0.012 0.000 1.448 105 P CA -0.270 62.826 63.100 -0.007 0.000 0.953 105 P CB 1.185 32.881 31.700 -0.007 0.000 1.175 106 Q N 0.097 119.893 119.800 -0.006 0.000 0.645 106 Q HA -0.233 4.107 4.340 0.000 0.000 0.399 106 Q C -0.138 175.849 176.000 -0.020 0.000 1.071 106 Q CA 1.067 56.867 55.803 -0.005 0.000 0.316 106 Q CB -0.643 28.094 28.738 -0.001 0.000 5.511 106 Q HN 0.285 nan 8.270 nan 0.000 0.373 107 V N -1.504 118.399 119.914 -0.018 0.000 5.619 107 V HA 0.447 4.567 4.120 0.000 0.000 0.099 107 V C -0.072 176.006 176.094 -0.027 0.000 0.898 107 V CA 0.473 62.740 62.300 -0.055 0.000 1.288 107 V CB 1.364 33.181 31.823 -0.010 0.000 2.171 107 V HN 0.731 nan 8.190 nan 0.000 0.497 108 K N -0.564 119.868 120.400 0.052 0.000 3.250 108 K HA 0.346 4.666 4.320 0.000 0.000 0.454 108 K C -1.358 175.316 176.600 0.123 0.000 0.646 108 K CA 0.634 56.997 56.287 0.127 0.000 0.656 108 K CB 0.544 33.237 32.500 0.322 0.000 1.484 108 K HN 0.711 nan 8.250 nan 0.000 0.600 109 S N -1.366 114.419 115.700 0.142 0.000 2.656 109 S HA 0.856 5.326 4.470 0.000 0.000 0.273 109 S C 0.046 174.678 174.600 0.053 0.000 1.168 109 S CA 0.346 58.599 58.200 0.088 0.000 0.817 109 S CB 1.803 65.034 63.200 0.051 0.000 1.146 109 S HN 0.885 nan 8.310 nan 0.000 0.475 110 G N -0.002 108.810 108.800 0.020 0.000 3.535 110 G HA2 0.594 4.554 3.960 0.000 0.000 0.169 110 G HA3 0.594 4.554 3.960 0.000 0.000 0.169 110 G C -1.179 173.678 174.900 -0.072 0.000 1.241 110 G CA 0.132 45.194 45.100 -0.063 0.000 1.334 110 G HN 1.695 nan 8.290 nan 0.000 0.717 111 L N -0.563 120.623 121.223 -0.062 0.000 2.794 111 L HA 0.765 5.105 4.340 0.000 0.000 0.261 111 L C -1.302 175.654 176.870 0.143 0.000 0.989 111 L CA -0.803 54.034 54.840 -0.004 0.000 0.900 111 L CB 0.686 42.687 42.059 -0.096 0.000 1.473 111 L HN 0.683 nan 8.230 nan 0.000 0.414 112 L N -0.068 121.268 121.223 0.188 0.000 2.363 112 L HA 0.847 5.187 4.340 0.000 0.000 0.239 112 L C -1.211 175.816 176.870 0.262 0.000 1.172 112 L CA -0.818 54.204 54.840 0.303 0.000 1.126 112 L CB 1.125 43.333 42.059 0.249 0.000 1.616 112 L HN 0.997 nan 8.230 nan 0.000 0.457 113 Q N -1.053 118.890 119.800 0.238 0.000 3.661 113 Q HA 0.291 4.631 4.340 0.000 0.000 0.114 113 Q C -1.146 174.958 176.000 0.173 0.000 0.938 113 Q CA 0.327 56.234 55.803 0.174 0.000 1.303 113 Q CB -1.431 27.395 28.738 0.148 0.000 0.991 113 Q HN 0.957 nan 8.270 nan 0.000 0.587 114 G N 2.063 110.935 108.800 0.121 0.000 2.607 114 G HA2 0.315 4.275 3.960 0.000 0.000 0.162 114 G HA3 0.315 4.275 3.960 0.000 0.000 0.162 114 G C 0.406 175.341 174.900 0.058 0.000 1.583 114 G CA 0.670 45.830 45.100 0.099 0.000 0.779 114 G HN 0.759 nan 8.290 nan 0.000 0.747 115 Q N -1.031 118.791 119.800 0.037 0.000 1.988 115 Q HA 0.392 4.732 4.340 0.000 0.000 0.202 115 Q C -0.201 175.807 176.000 0.014 0.000 0.760 115 Q CA 0.002 55.819 55.803 0.022 0.000 0.940 115 Q CB 0.607 29.352 28.738 0.012 0.000 1.214 115 Q HN 0.374 nan 8.270 nan 0.000 0.432 116 I N 0.988 121.567 120.570 0.015 0.000 2.979 116 I HA 0.318 4.488 4.170 0.000 0.000 0.337 116 I C -1.067 175.058 176.117 0.014 0.000 1.453 116 I CA -0.372 60.932 61.300 0.006 0.000 0.891 116 I CB 0.340 38.333 38.000 -0.012 0.000 1.887 116 I HN 0.219 nan 8.210 nan 0.000 0.546 117 L N -0.928 120.309 121.223 0.023 0.000 7.496 117 L HA -0.220 4.120 4.340 0.000 0.000 0.053 117 L C 0.833 177.723 176.870 0.033 0.000 2.059 117 L CA 1.415 56.270 54.840 0.024 0.000 1.285 117 L CB -2.382 39.687 42.059 0.016 0.000 3.056 117 L HN 0.342 nan 8.230 nan 0.000 1.218 118 T N -0.319 114.254 114.554 0.031 0.000 3.160 118 T HA 0.825 5.175 4.350 0.000 0.000 0.251 118 T C 0.404 175.129 174.700 0.043 0.000 1.088 118 T CA 0.889 63.010 62.100 0.034 0.000 1.119 118 T CB 0.579 69.462 68.868 0.026 0.000 2.590 118 T HN 0.919 nan 8.240 nan 0.000 0.482 119 A N 0.202 123.044 122.820 0.037 0.000 2.529 119 A HA 0.653 4.973 4.320 0.000 0.000 0.269 119 A C 1.094 178.706 177.584 0.046 0.000 1.509 119 A CA 0.050 52.111 52.037 0.041 0.000 0.857 119 A CB -0.293 18.726 19.000 0.032 0.000 1.531 119 A HN 0.789 nan 8.150 nan 0.000 0.541 120 K N -0.925 119.502 120.400 0.045 0.000 6.348 120 K HA -0.351 3.969 4.320 0.000 0.000 0.437 120 K C 0.881 177.521 176.600 0.067 0.000 0.648 120 K CA 2.589 58.905 56.287 0.049 0.000 1.392 120 K CB -1.124 31.401 32.500 0.040 0.000 0.964 120 K HN 1.098 nan 8.250 nan 0.000 0.859 121 D N -3.234 117.204 120.400 0.064 0.000 5.111 121 D HA -0.209 4.431 4.640 0.000 0.000 0.143 121 D C 1.192 177.532 176.300 0.067 0.000 0.600 121 D CA 2.624 56.672 54.000 0.079 0.000 1.173 121 D CB -1.296 39.576 40.800 0.120 0.000 0.836 121 D HN 0.131 nan 8.370 nan 0.000 0.572 122 V N 0.650 120.617 119.914 0.088 0.000 2.289 122 V HA -0.319 3.801 4.120 0.000 0.000 0.243 122 V C 2.222 178.344 176.094 0.047 0.000 1.004 122 V CA 3.824 66.170 62.300 0.076 0.000 1.049 122 V CB -1.822 30.053 31.823 0.088 0.000 0.692 122 V HN 0.838 nan 8.190 nan 0.000 0.500 123 E N 0.669 120.894 120.200 0.042 0.000 2.914 123 E HA -0.428 3.922 4.350 0.000 0.000 0.218 123 E C 1.824 178.436 176.600 0.019 0.000 0.897 123 E CA 3.356 59.773 56.400 0.028 0.000 1.465 123 E CB -1.431 28.285 29.700 0.027 0.000 1.468 123 E HN 0.953 nan 8.360 nan 0.000 0.462 124 A N -1.370 121.460 122.820 0.016 0.000 1.903 124 A HA 0.035 4.355 4.320 0.000 0.000 0.213 124 A C 2.153 179.737 177.584 -0.001 0.000 1.185 124 A CA 1.309 53.349 52.037 0.006 0.000 0.628 124 A CB -0.451 18.551 19.000 0.004 0.000 0.830 124 A HN 0.321 nan 8.150 nan 0.000 0.446 125 L N -0.562 120.662 121.223 0.002 0.000 2.072 125 L HA 0.096 4.436 4.340 0.000 0.000 0.205 125 L C 2.473 179.340 176.870 -0.006 0.000 1.079 125 L CA 1.899 56.729 54.840 -0.016 0.000 0.752 125 L CB -0.900 41.148 42.059 -0.019 0.000 0.906 125 L HN 0.379 nan 8.230 nan 0.000 0.436 126 A N -1.160 121.674 122.820 0.024 0.000 1.974 126 A HA 0.080 4.400 4.320 0.000 0.000 0.219 126 A C 1.419 179.016 177.584 0.022 0.000 1.479 126 A CA 0.870 52.929 52.037 0.038 0.000 0.615 126 A CB -0.812 18.230 19.000 0.070 0.000 1.130 126 A HN 0.396 nan 8.150 nan 0.000 0.497 127 E N -0.355 119.859 120.200 0.024 0.000 3.691 127 E HA -0.256 4.094 4.350 0.000 0.000 0.472 127 E C -0.271 176.330 176.600 0.002 0.000 1.682 127 E CA 2.231 58.638 56.400 0.012 0.000 1.472 127 E CB -0.752 28.954 29.700 0.009 0.000 1.281 127 E HN 0.611 nan 8.360 nan 0.000 0.372 128 L N 0.485 121.706 121.223 -0.003 0.000 3.535 128 L HA 0.190 4.530 4.340 0.000 0.000 0.231 128 L C -2.295 174.569 176.870 -0.009 0.000 0.986 128 L CA 0.040 54.874 54.840 -0.009 0.000 1.318 128 L CB 1.764 43.815 42.059 -0.014 0.000 1.793 128 L HN 0.687 nan 8.230 nan 0.000 0.685 129 P HA 0.162 nan 4.420 nan 0.000 0.535 129 P C 0.242 177.533 177.300 -0.015 0.000 0.886 129 P CA 0.460 63.553 63.100 -0.012 0.000 2.509 129 P CB 1.883 33.575 31.700 -0.014 0.000 1.141 130 T N -3.058 111.487 114.554 -0.014 0.000 3.795 130 T HA 0.019 4.369 4.350 0.000 0.000 0.279 130 T C 0.416 175.108 174.700 -0.013 0.000 0.922 130 T CA 0.175 62.266 62.100 -0.016 0.000 0.705 130 T CB -0.831 68.025 68.868 -0.021 0.000 1.164 130 T HN -0.125 nan 8.240 nan 0.000 0.882 131 M N 2.569 122.162 119.600 -0.012 0.000 2.276 131 M HA -0.250 4.230 4.480 0.000 0.000 0.196 131 M C 1.071 177.364 176.300 -0.011 0.000 0.355 131 M CA 1.326 56.619 55.300 -0.011 0.000 0.399 131 M CB -2.098 30.496 32.600 -0.009 0.000 1.272 131 M HN 0.683 nan 8.290 nan 0.000 0.906 132 D N 1.285 121.677 120.400 -0.013 0.000 4.769 132 D HA -0.326 4.314 4.640 0.000 0.000 0.434 132 D C 0.945 177.239 176.300 -0.011 0.000 1.471 132 D CA 3.204 57.196 54.000 -0.013 0.000 1.222 132 D CB -0.522 40.270 40.800 -0.013 0.000 0.703 132 D HN 0.796 nan 8.370 nan 0.000 0.751 133 E N 0.688 120.882 120.200 -0.009 0.000 2.459 133 E HA -0.231 4.119 4.350 0.000 0.000 0.212 133 E C 1.791 178.386 176.600 -0.008 0.000 1.172 133 E CA 0.958 57.353 56.400 -0.008 0.000 0.955 133 E CB -1.047 28.649 29.700 -0.007 0.000 0.926 133 E HN 0.754 nan 8.360 nan 0.000 0.644 134 L N -2.295 118.923 121.223 -0.009 0.000 2.585 134 L HA 0.330 4.670 4.340 0.000 0.000 0.226 134 L C 1.980 178.845 176.870 -0.008 0.000 1.113 134 L CA 0.355 55.190 54.840 -0.008 0.000 0.876 134 L CB -0.013 42.040 42.059 -0.009 0.000 1.072 134 L HN -0.076 nan 8.230 nan 0.000 0.468 135 R N 1.175 121.669 120.500 -0.009 0.000 2.308 135 R HA 0.328 4.668 4.340 0.000 0.000 0.202 135 R C 1.865 178.160 176.300 -0.007 0.000 0.898 135 R CA 1.148 57.243 56.100 -0.008 0.000 1.046 135 R CB -0.130 30.165 30.300 -0.010 0.000 1.026 135 R HN 0.364 nan 8.270 nan 0.000 0.512 136 A N 0.661 123.477 122.820 -0.007 0.000 1.935 136 A HA -0.046 4.274 4.320 0.000 0.000 0.214 136 A C 1.842 179.423 177.584 -0.005 0.000 1.178 136 A CA 1.070 53.103 52.037 -0.006 0.000 0.640 136 A CB -0.318 18.678 19.000 -0.006 0.000 0.825 136 A HN 0.528 nan 8.150 nan 0.000 0.447 137 E N -0.217 119.980 120.200 -0.006 0.000 2.158 137 E HA -0.088 4.262 4.350 0.000 0.000 0.191 137 E C 1.674 178.271 176.600 -0.005 0.000 0.982 137 E CA 1.001 57.398 56.400 -0.005 0.000 0.823 137 E CB -0.306 29.390 29.700 -0.005 0.000 0.766 137 E HN 0.395 nan 8.360 nan 0.000 0.468 138 L N 0.960 122.180 121.223 -0.006 0.000 1.883 138 L HA 0.029 4.369 4.340 0.000 0.000 0.221 138 L C 1.936 178.803 176.870 -0.005 0.000 1.122 138 L CA 1.596 56.433 54.840 -0.005 0.000 1.006 138 L CB -0.774 41.281 42.059 -0.006 0.000 0.960 138 L HN 0.242 nan 8.230 nan 0.000 0.533 139 V N -0.721 119.190 119.914 -0.005 0.000 0.417 139 V HA -0.291 3.829 4.120 0.000 0.000 0.090 139 V C 0.834 176.926 176.094 -0.004 0.000 2.688 139 V CA 2.417 64.714 62.300 -0.005 0.000 3.781 139 V CB -1.501 30.319 31.823 -0.004 0.000 1.055 139 V HN 1.603 nan 8.190 nan 0.000 1.103 140 G N -2.030 106.768 108.800 -0.004 0.000 3.583 140 G HA2 0.397 4.357 3.960 0.000 0.000 0.233 140 G HA3 0.397 4.357 3.960 0.000 0.000 0.233 140 G C -0.564 174.334 174.900 -0.003 0.000 3.737 140 G CA 0.577 45.675 45.100 -0.003 0.000 0.625 140 G HN 1.337 nan 8.290 nan 0.000 0.309 141 V N 1.683 121.595 119.914 -0.003 0.000 2.865 141 V HA 0.547 4.667 4.120 0.000 0.000 0.163 141 V C 2.069 178.161 176.094 -0.002 0.000 1.150 141 V CA 1.100 63.398 62.300 -0.003 0.000 1.413 141 V CB 0.111 31.932 31.823 -0.003 0.000 1.014 141 V HN 0.960 nan 8.190 nan 0.000 0.453 142 L N -0.183 121.039 121.223 -0.002 0.000 4.981 142 L HA -0.386 3.954 4.340 0.000 0.000 0.053 142 L C 1.820 178.689 176.870 -0.002 0.000 2.270 142 L CA 2.234 57.073 54.840 -0.002 0.000 1.928 142 L CB -1.374 40.683 42.059 -0.002 0.000 2.459 142 L HN 0.898 nan 8.230 nan 0.000 0.798 143 Q N -0.625 119.174 119.800 -0.002 0.000 2.553 143 Q HA -0.292 4.048 4.340 0.000 0.000 0.486 143 Q C 0.736 176.735 176.000 -0.001 0.000 0.609 143 Q CA 1.671 57.473 55.803 -0.001 0.000 0.944 143 Q CB -1.059 27.678 28.738 -0.002 0.000 2.703 143 Q HN 0.856 nan 8.270 nan 0.000 1.058 144 A N 1.948 124.768 122.820 -0.001 0.000 2.677 144 A HA -0.003 4.317 4.320 0.000 0.000 0.238 144 A C -1.241 176.342 177.584 -0.001 0.000 1.157 144 A CA 0.253 52.289 52.037 -0.001 0.000 0.879 144 A CB -1.482 17.517 19.000 -0.001 0.000 1.054 144 A HN 0.609 nan 8.150 nan 0.000 0.521 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 145 P CB 0.000 31.699 31.700 -0.001 0.000 0.726