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 3i9c_1_P DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 4.476 125.706 121.223 0.012 0.000 2.369 2 L HA 0.746 5.086 4.340 0.000 0.000 0.279 2 L C 0.188 176.992 176.870 -0.111 0.000 1.108 2 L CA 0.505 55.365 54.840 0.034 0.000 0.852 2 L CB -0.085 42.038 42.059 0.107 0.000 1.169 2 L HN 0.812 nan 8.230 nan 0.000 0.452 3 M N 2.469 122.041 119.600 -0.047 0.000 2.470 3 M HA 0.731 5.211 4.480 0.000 0.000 0.285 3 M C -2.776 173.481 176.300 -0.072 0.000 1.213 3 M CA -1.844 53.323 55.300 -0.222 0.000 0.901 3 M CB 1.834 34.328 32.600 -0.176 0.000 1.718 3 M HN 0.087 nan 8.290 nan 0.000 0.469 4 P HA 0.167 nan 4.420 nan 0.000 0.273 4 P C -0.651 176.619 177.300 -0.049 0.000 1.252 4 P CA -0.103 62.983 63.100 -0.024 0.000 0.809 4 P CB 0.356 31.973 31.700 -0.139 0.000 1.017 5 R N -0.659 119.829 120.500 -0.019 0.000 2.569 5 R HA 0.380 4.720 4.340 0.000 0.000 0.422 5 R C 0.206 176.498 176.300 -0.014 0.000 0.980 5 R CA -0.151 55.942 56.100 -0.012 0.000 1.164 5 R CB 0.619 30.917 30.300 -0.003 0.000 1.520 5 R HN 0.306 nan 8.270 nan 0.000 0.567 6 R N 1.087 121.574 120.500 -0.022 0.000 3.062 6 R HA 0.332 4.672 4.340 0.000 0.000 0.279 6 R C -1.976 174.307 176.300 -0.028 0.000 1.003 6 R CA -0.554 55.532 56.100 -0.022 0.000 0.872 6 R CB 1.482 31.765 30.300 -0.028 0.000 1.280 6 R HN 0.123 nan 8.270 nan 0.000 0.516 7 M N 0.698 120.276 119.600 -0.036 0.000 2.394 7 M HA 0.160 4.640 4.480 0.000 0.000 0.246 7 M C -0.299 175.935 176.300 -0.110 0.000 0.967 7 M CA -0.826 54.447 55.300 -0.045 0.000 0.835 7 M CB 1.501 34.107 32.600 0.009 0.000 2.169 7 M HN 0.663 nan 8.290 nan 0.000 0.479 8 K N 0.058 120.313 120.400 -0.241 0.000 2.442 8 K HA 0.000 4.320 4.320 0.000 0.000 0.199 8 K C -0.890 175.263 176.600 -0.745 0.000 1.044 8 K CA 1.254 57.235 56.287 -0.510 0.000 0.941 8 K CB -0.315 31.774 32.500 -0.685 0.000 0.759 8 K HN 0.594 nan 8.250 nan 0.000 0.472 9 Y N 0.426 120.740 120.300 0.024 0.000 2.406 9 Y HA 0.320 4.870 4.550 0.000 0.000 0.340 9 Y C 0.628 176.551 175.900 0.039 0.000 0.975 9 Y CA -1.739 56.377 58.100 0.025 0.000 1.056 9 Y CB 1.665 40.136 38.460 0.019 0.000 1.210 9 Y HN -0.216 nan 8.280 nan 0.000 0.448 10 R N 1.479 122.102 120.500 0.205 0.000 2.062 10 R HA 0.085 4.425 4.340 0.000 0.000 0.226 10 R C -0.309 176.056 176.300 0.109 0.000 1.125 10 R CA 0.813 56.995 56.100 0.136 0.000 0.966 10 R CB -0.209 30.150 30.300 0.098 0.000 0.861 10 R HN 0.521 nan 8.270 nan 0.000 0.433 11 K N 1.325 121.771 120.400 0.077 0.000 2.259 11 K HA 0.266 4.586 4.320 0.000 0.000 0.252 11 K C -0.392 176.220 176.600 0.019 0.000 0.936 11 K CA -0.537 55.763 56.287 0.022 0.000 0.810 11 K CB 2.284 34.776 32.500 -0.013 0.000 1.143 11 K HN 0.071 nan 8.250 nan 0.000 0.427 12 Q N 1.211 121.008 119.800 -0.005 0.000 2.389 12 Q HA 0.272 4.612 4.340 0.000 0.000 0.277 12 Q C -1.033 174.949 176.000 -0.030 0.000 1.082 12 Q CA -1.076 54.720 55.803 -0.011 0.000 0.810 12 Q CB 1.620 30.369 28.738 0.019 0.000 1.374 12 Q HN 0.385 nan 8.270 nan 0.000 0.422 13 Q N 1.539 121.327 119.800 -0.021 0.000 2.310 13 Q HA -0.072 4.268 4.340 0.000 0.000 0.315 13 Q C 0.578 176.588 176.000 0.017 0.000 1.081 13 Q CA 0.589 56.390 55.803 -0.004 0.000 0.981 13 Q CB 0.718 29.455 28.738 -0.001 0.000 1.184 13 Q HN 0.603 nan 8.270 nan 0.000 0.389 14 R N 2.005 122.543 120.500 0.063 0.000 2.091 14 R HA -0.107 4.233 4.340 0.000 0.000 0.238 14 R C 0.878 177.315 176.300 0.228 0.000 1.136 14 R CA 0.770 56.976 56.100 0.176 0.000 0.959 14 R CB -0.634 29.817 30.300 0.251 0.000 0.856 14 R HN 0.954 nan 8.270 nan 0.000 0.437 15 G N 1.605 110.497 108.800 0.154 0.000 3.116 15 G HA2 -0.326 3.634 3.960 0.000 0.000 0.685 15 G HA3 -0.326 3.634 3.960 0.000 0.000 0.685 15 G C -0.810 174.212 174.900 0.203 0.000 1.327 15 G CA -0.007 45.180 45.100 0.144 0.000 1.107 15 G HN 0.412 nan 8.290 nan 0.000 0.591 16 R N 1.714 122.294 120.500 0.134 0.000 2.349 16 R HA 0.503 4.844 4.340 0.000 0.000 0.299 16 R C 0.964 177.333 176.300 0.116 0.000 1.027 16 R CA -0.920 55.250 56.100 0.117 0.000 0.958 16 R CB 0.353 30.692 30.300 0.064 0.000 1.047 16 R HN 0.498 nan 8.270 nan 0.000 0.468 17 L N 6.463 127.756 121.223 0.116 0.000 2.415 17 L HA 0.101 4.441 4.340 0.000 0.000 0.269 17 L C 1.208 178.110 176.870 0.055 0.000 1.244 17 L CA -0.154 54.747 54.840 0.102 0.000 1.113 17 L CB 0.183 42.303 42.059 0.102 0.000 1.352 17 L HN 0.698 nan 8.230 nan 0.000 0.433 18 K N 1.969 122.399 120.400 0.049 0.000 1.985 18 K HA -0.007 4.313 4.320 0.000 0.000 0.210 18 K C 1.033 177.647 176.600 0.022 0.000 1.047 18 K CA 1.277 57.583 56.287 0.031 0.000 0.932 18 K CB 0.180 32.697 32.500 0.030 0.000 0.716 18 K HN 0.715 nan 8.250 nan 0.000 0.439 19 G N -0.987 107.828 108.800 0.023 0.000 2.921 19 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 19 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 19 G C -1.559 173.349 174.900 0.014 0.000 1.370 19 G CA -0.307 44.802 45.100 0.015 0.000 0.847 19 G HN 0.250 nan 8.290 nan 0.000 0.532 20 A N 0.133 122.956 122.820 0.006 0.000 2.548 20 A HA 0.464 4.784 4.320 0.000 0.000 0.247 20 A C 1.100 178.684 177.584 0.001 0.000 1.067 20 A CA 1.019 53.057 52.037 0.002 0.000 0.757 20 A CB -0.505 18.492 19.000 -0.006 0.000 0.996 20 A HN 1.695 nan 8.150 nan 0.000 0.504 21 T N 1.600 116.155 114.554 0.002 0.000 2.588 21 T HA -0.105 4.245 4.350 0.000 0.000 0.236 21 T C 1.397 176.088 174.700 -0.016 0.000 1.027 21 T CA 1.160 63.259 62.100 -0.001 0.000 1.167 21 T CB -0.179 68.684 68.868 -0.008 0.000 1.014 21 T HN 0.814 nan 8.240 nan 0.000 0.476 22 K N 3.882 124.276 120.400 -0.010 0.000 2.209 22 K HA 0.191 4.511 4.320 0.000 0.000 0.204 22 K C 1.006 177.579 176.600 -0.045 0.000 1.048 22 K CA 1.010 57.287 56.287 -0.017 0.000 0.940 22 K CB 0.071 32.568 32.500 -0.004 0.000 0.729 22 K HN 0.687 nan 8.250 nan 0.000 0.451 23 G N -2.657 106.105 108.800 -0.064 0.000 2.576 23 G HA2 0.441 4.401 3.960 0.000 0.000 0.290 23 G HA3 0.441 4.401 3.960 0.000 0.000 0.290 23 G C -0.013 174.800 174.900 -0.145 0.000 1.442 23 G CA -0.534 44.486 45.100 -0.133 0.000 0.792 23 G HN 0.574 nan 8.290 nan 0.000 0.491 24 G N -0.304 108.338 108.800 -0.264 0.000 2.168 24 G HA2 -0.165 3.795 3.960 0.000 0.000 0.197 24 G HA3 -0.165 3.795 3.960 0.000 0.000 0.197 24 G C 0.611 175.412 174.900 -0.164 0.000 0.997 24 G CA 1.139 46.126 45.100 -0.188 0.000 0.658 24 G HN 1.191 nan 8.290 nan 0.000 0.513 25 D N -0.284 119.984 120.400 -0.219 0.000 2.234 25 D HA 0.096 4.736 4.640 0.000 0.000 0.205 25 D C 1.003 177.307 176.300 0.007 0.000 0.962 25 D CA 0.160 54.103 54.000 -0.096 0.000 0.855 25 D CB -0.306 40.448 40.800 -0.076 0.000 0.951 25 D HN 0.457 nan 8.370 nan 0.000 0.500 26 Y N 1.187 121.504 120.300 0.029 0.000 2.986 26 Y HA -0.057 4.493 4.550 0.000 0.000 0.342 26 Y C 2.015 177.930 175.900 0.025 0.000 1.275 26 Y CA -0.916 57.206 58.100 0.038 0.000 1.527 26 Y CB 0.060 38.548 38.460 0.048 0.000 1.296 26 Y HN -0.115 nan 8.280 nan 0.000 0.628 27 V N -0.075 119.961 119.914 0.204 0.000 3.383 27 V HA 0.103 4.223 4.120 0.000 0.000 0.272 27 V C 1.385 177.523 176.094 0.073 0.000 1.181 27 V CA -0.065 62.299 62.300 0.106 0.000 1.171 27 V CB -2.197 29.673 31.823 0.079 0.000 0.800 27 V HN 1.172 nan 8.190 nan 0.000 0.515 28 A N 1.154 124.065 122.820 0.152 0.000 6.048 28 A HA -0.193 4.127 4.320 0.000 0.000 0.289 28 A C -0.003 177.622 177.584 0.069 0.000 1.956 28 A CA 1.467 53.583 52.037 0.130 0.000 0.733 28 A CB -1.850 17.123 19.000 -0.045 0.000 1.204 28 A HN 1.817 nan 8.150 nan 0.000 0.387 29 F N -1.552 118.303 119.950 -0.159 0.000 2.436 29 F HA 0.731 5.258 4.527 0.000 0.000 0.340 29 F C 0.753 176.339 175.800 -0.356 0.000 1.113 29 F CA -0.374 57.472 58.000 -0.258 0.000 1.022 29 F CB 0.962 39.763 39.000 -0.332 0.000 1.128 29 F HN 2.231 nan 8.300 nan 0.000 0.466 30 G N 2.725 111.501 108.800 -0.041 0.000 2.375 30 G HA2 -0.058 3.902 3.960 0.000 0.000 0.663 30 G HA3 -0.058 3.902 3.960 0.000 0.000 0.663 30 G C -0.460 174.476 174.900 0.061 0.000 1.391 30 G CA -0.540 44.629 45.100 0.113 0.000 0.949 30 G HN 0.582 nan 8.290 nan 0.000 0.646 31 D N -0.498 119.954 120.400 0.087 0.000 2.087 31 D HA -0.016 4.624 4.640 0.000 0.000 0.192 31 D C 0.615 176.745 176.300 -0.284 0.000 0.993 31 D CA 1.890 55.832 54.000 -0.095 0.000 0.828 31 D CB -0.004 40.779 40.800 -0.029 0.000 0.968 31 D HN 0.403 nan 8.370 nan 0.000 0.448 32 Y N -1.023 119.327 120.300 0.083 0.000 2.549 32 Y HA 0.576 5.126 4.550 0.000 0.000 0.339 32 Y C 0.841 176.785 175.900 0.073 0.000 1.053 32 Y CA -0.789 57.352 58.100 0.068 0.000 1.105 32 Y CB 2.538 41.035 38.460 0.062 0.000 1.258 32 Y HN -0.169 nan 8.280 nan 0.000 0.478 33 G N 0.995 109.936 108.800 0.234 0.000 2.659 33 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 33 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 33 G C -2.538 172.432 174.900 0.116 0.000 1.369 33 G CA -0.726 44.464 45.100 0.149 0.000 0.937 33 G HN 0.442 nan 8.290 nan 0.000 0.485 34 L N 2.187 123.461 121.223 0.085 0.000 2.294 34 L HA 0.701 5.041 4.340 0.000 0.000 0.283 34 L C -0.289 176.584 176.870 0.005 0.000 1.015 34 L CA -0.908 53.944 54.840 0.021 0.000 0.831 34 L CB 1.401 43.438 42.059 -0.035 0.000 1.217 34 L HN 0.402 nan 8.230 nan 0.000 0.420 35 V N 5.491 125.403 119.914 -0.003 0.000 2.532 35 V HA 0.878 4.998 4.120 0.000 0.000 0.295 35 V C 0.283 176.360 176.094 -0.028 0.000 1.041 35 V CA -0.100 62.196 62.300 -0.007 0.000 0.926 35 V CB 1.623 33.446 31.823 0.000 0.000 0.992 35 V HN 0.992 nan 8.190 nan 0.000 0.457 36 A N 5.577 128.382 122.820 -0.025 0.000 2.293 36 A HA 0.686 5.006 4.320 0.000 0.000 0.302 36 A C 0.386 177.956 177.584 -0.023 0.000 1.119 36 A CA -0.523 51.495 52.037 -0.032 0.000 0.823 36 A CB 0.999 19.985 19.000 -0.023 0.000 1.097 36 A HN 0.955 nan 8.150 nan 0.000 0.491 37 L N -0.414 120.793 121.223 -0.026 0.000 2.642 37 L HA 0.263 4.603 4.340 0.000 0.000 0.233 37 L C 0.192 177.051 176.870 -0.018 0.000 1.077 37 L CA 0.450 55.277 54.840 -0.021 0.000 0.879 37 L CB 0.074 42.119 42.059 -0.024 0.000 1.151 37 L HN 0.698 nan 8.230 nan 0.000 0.495 38 E N 1.567 121.755 120.200 -0.019 0.000 2.222 38 E HA 0.313 4.663 4.350 0.000 0.000 0.267 38 E C -2.457 174.136 176.600 -0.010 0.000 0.884 38 E CA -2.031 54.358 56.400 -0.018 0.000 0.764 38 E CB 2.058 31.743 29.700 -0.025 0.000 1.169 38 E HN -0.125 nan 8.360 nan 0.000 0.413 39 P HA 0.253 nan 4.420 nan 0.000 0.276 39 P C -1.240 176.058 177.300 -0.002 0.000 1.235 39 P CA -0.036 63.070 63.100 0.010 0.000 0.772 39 P CB 1.123 32.830 31.700 0.011 0.000 0.871 40 A N 3.119 125.963 122.820 0.040 0.000 2.583 40 A HA 0.521 4.841 4.320 0.000 0.000 0.292 40 A C -1.688 176.015 177.584 0.198 0.000 1.045 40 A CA -0.797 51.254 52.037 0.025 0.000 0.672 40 A CB 0.544 19.536 19.000 -0.013 0.000 1.283 40 A HN 0.305 nan 8.150 nan 0.000 0.419 41 W N 0.159 121.457 121.300 -0.004 0.000 2.251 41 W HA 0.631 5.291 4.660 0.000 0.000 0.329 41 W C -0.598 175.906 176.519 -0.025 0.000 1.234 41 W CA -0.799 56.543 57.345 -0.005 0.000 1.228 41 W CB 0.705 30.162 29.460 -0.005 0.000 1.135 41 W HN 0.354 nan 8.180 nan 0.000 0.576 42 I N 2.011 122.698 120.570 0.194 0.000 2.410 42 I HA 0.136 4.306 4.170 0.000 0.000 0.286 42 I C 0.661 176.812 176.117 0.056 0.000 1.009 42 I CA -0.856 60.505 61.300 0.102 0.000 1.111 42 I CB 1.187 39.242 38.000 0.092 0.000 1.262 42 I HN 0.299 nan 8.210 nan 0.000 0.443 43 T N 2.392 116.964 114.554 0.030 0.000 2.900 43 T HA 0.385 4.735 4.350 0.000 0.000 0.307 43 T C 1.088 175.793 174.700 0.008 0.000 1.065 43 T CA -0.317 61.780 62.100 -0.005 0.000 1.105 43 T CB 1.115 69.963 68.868 -0.034 0.000 0.979 43 T HN 0.668 nan 8.240 nan 0.000 0.544 44 A N 1.926 124.744 122.820 -0.004 0.000 2.236 44 A HA 0.071 4.391 4.320 0.000 0.000 0.214 44 A C 1.838 179.431 177.584 0.016 0.000 1.287 44 A CA 0.112 52.144 52.037 -0.007 0.000 0.909 44 A CB -0.599 18.392 19.000 -0.016 0.000 0.839 44 A HN 0.849 nan 8.150 nan 0.000 0.486 45 Q N -1.528 118.285 119.800 0.021 0.000 2.471 45 Q HA 0.030 4.370 4.340 0.000 0.000 0.259 45 Q C 1.534 177.557 176.000 0.039 0.000 0.850 45 Q CA 0.366 56.183 55.803 0.024 0.000 0.981 45 Q CB -0.320 28.424 28.738 0.010 0.000 1.180 45 Q HN 0.793 nan 8.270 nan 0.000 0.571 46 Q N 1.010 120.835 119.800 0.043 0.000 2.119 46 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 46 Q C 2.179 178.251 176.000 0.120 0.000 0.972 46 Q CA 0.952 56.789 55.803 0.057 0.000 0.847 46 Q CB 0.065 28.827 28.738 0.040 0.000 0.903 46 Q HN 0.296 nan 8.270 nan 0.000 0.433 47 I N 0.719 121.379 120.570 0.150 0.000 2.058 47 I HA -0.322 3.848 4.170 0.000 0.000 0.235 47 I C 2.529 178.755 176.117 0.183 0.000 1.053 47 I CA 1.497 62.951 61.300 0.256 0.000 1.313 47 I CB -0.262 37.823 38.000 0.142 0.000 1.039 47 I HN 0.225 nan 8.210 nan 0.000 0.396 48 E N 1.459 121.710 120.200 0.085 0.000 2.048 48 E HA -0.301 4.049 4.350 0.000 0.000 0.202 48 E C 2.002 178.642 176.600 0.068 0.000 1.021 48 E CA 2.297 58.728 56.400 0.051 0.000 0.825 48 E CB -0.419 29.300 29.700 0.032 0.000 0.756 48 E HN 0.442 nan 8.360 nan 0.000 0.454 49 A N 0.201 123.062 122.820 0.069 0.000 2.032 49 A HA -0.124 4.196 4.320 0.000 0.000 0.221 49 A C 2.333 179.967 177.584 0.083 0.000 1.165 49 A CA 2.428 54.501 52.037 0.060 0.000 0.645 49 A CB -0.855 18.173 19.000 0.046 0.000 0.807 49 A HN 0.452 nan 8.150 nan 0.000 0.453 50 A N -0.364 122.547 122.820 0.151 0.000 2.147 50 A HA 0.169 4.489 4.320 0.000 0.000 0.211 50 A C 2.036 179.799 177.584 0.299 0.000 1.160 50 A CA 0.934 53.095 52.037 0.206 0.000 0.781 50 A CB -0.209 18.899 19.000 0.181 0.000 0.842 50 A HN 0.702 nan 8.150 nan 0.000 0.475 51 R N -0.999 119.632 120.500 0.217 0.000 2.075 51 R HA 0.109 4.449 4.340 0.000 0.000 0.220 51 R C 1.625 177.923 176.300 -0.003 0.000 1.118 51 R CA 1.195 57.330 56.100 0.059 0.000 0.986 51 R CB -1.039 29.200 30.300 -0.102 0.000 0.884 51 R HN 0.095 nan 8.270 nan 0.000 0.439 52 V N 1.295 121.210 119.914 0.002 0.000 2.688 52 V HA -0.175 3.945 4.120 0.000 0.000 0.256 52 V C 2.183 178.263 176.094 -0.024 0.000 1.084 52 V CA 1.896 64.185 62.300 -0.018 0.000 1.103 52 V CB -0.513 31.309 31.823 -0.003 0.000 0.688 52 V HN 0.575 nan 8.190 nan 0.000 0.480 53 A N -0.297 122.523 122.820 0.001 0.000 1.855 53 A HA -0.170 4.150 4.320 0.000 0.000 0.215 53 A C 2.181 179.736 177.584 -0.049 0.000 1.191 53 A CA 2.097 54.136 52.037 0.002 0.000 0.613 53 A CB -0.460 18.564 19.000 0.039 0.000 0.829 53 A HN 0.550 nan 8.150 nan 0.000 0.442 54 M N -1.076 118.460 119.600 -0.106 0.000 2.175 54 M HA -0.091 4.389 4.480 0.000 0.000 0.264 54 M C 2.155 178.089 176.300 -0.610 0.000 1.063 54 M CA 1.316 56.412 55.300 -0.340 0.000 1.119 54 M CB -0.483 31.961 32.600 -0.260 0.000 1.377 54 M HN 0.275 nan 8.290 nan 0.000 0.415 55 V N 0.462 120.174 119.914 -0.336 0.000 2.358 55 V HA -0.251 3.869 4.120 0.000 0.000 0.246 55 V C 2.462 178.460 176.094 -0.160 0.000 1.047 55 V CA 2.016 64.162 62.300 -0.256 0.000 1.035 55 V CB -0.428 31.328 31.823 -0.112 0.000 0.658 55 V HN 0.437 nan 8.190 nan 0.000 0.452 56 R N -0.768 119.671 120.500 -0.101 0.000 2.237 56 R HA -0.160 4.180 4.340 0.000 0.000 0.219 56 R C 2.217 178.504 176.300 -0.021 0.000 1.080 56 R CA 1.345 57.420 56.100 -0.042 0.000 0.995 56 R CB -0.588 29.692 30.300 -0.033 0.000 0.875 56 R HN 0.685 nan 8.270 nan 0.000 0.462 57 H N -0.893 118.062 119.070 -0.191 0.000 2.547 57 H HA 0.025 4.581 4.556 0.000 0.000 0.272 57 H C 0.388 175.863 175.328 0.245 0.000 0.989 57 H CA 1.150 57.140 56.048 -0.097 0.000 1.214 57 H CB 0.270 29.877 29.762 -0.257 0.000 1.389 57 H HN 0.285 nan 8.280 nan 0.000 0.577 58 F N -0.437 119.614 119.950 0.169 0.000 2.083 58 F HA 0.195 4.722 4.527 0.000 0.000 0.225 58 F C 1.388 177.222 175.800 0.057 0.000 1.146 58 F CA -0.311 57.755 58.000 0.111 0.000 1.267 58 F CB 0.445 39.489 39.000 0.073 0.000 1.684 58 F HN -0.041 nan 8.300 nan 0.000 0.436 59 R N 0.776 121.437 120.500 0.269 0.000 2.519 59 R HA 0.086 4.426 4.340 0.000 0.000 0.050 59 R C -0.187 176.175 176.300 0.105 0.000 0.501 59 R CA -0.000 56.181 56.100 0.135 0.000 0.746 59 R CB -1.415 28.949 30.300 0.108 0.000 0.882 59 R HN 0.549 nan 8.270 nan 0.000 0.576 60 R N -0.945 119.630 120.500 0.126 0.000 2.911 60 R HA -0.083 4.257 4.340 0.000 0.000 0.496 60 R C 0.787 177.141 176.300 0.090 0.000 0.676 60 R CA 0.791 56.938 56.100 0.078 0.000 1.292 60 R CB -1.754 28.569 30.300 0.039 0.000 2.027 60 R HN 0.507 nan 8.270 nan 0.000 0.411 61 G N -1.096 107.795 108.800 0.152 0.000 2.975 61 G HA2 0.440 4.400 3.960 0.000 0.000 0.159 61 G HA3 0.440 4.400 3.960 0.000 0.000 0.159 61 G C 1.318 176.300 174.900 0.137 0.000 1.525 61 G CA 0.360 45.521 45.100 0.102 0.000 1.075 61 G HN 0.616 nan 8.290 nan 0.000 0.574 62 G N -0.215 108.637 108.800 0.087 0.000 2.650 62 G HA2 -0.455 3.505 3.960 0.000 0.000 0.245 62 G HA3 -0.455 3.505 3.960 0.000 0.000 0.245 62 G C 1.134 176.026 174.900 -0.014 0.000 1.044 62 G CA 1.857 47.011 45.100 0.090 0.000 0.669 62 G HN 1.505 nan 8.290 nan 0.000 0.548 63 K N -0.649 119.701 120.400 -0.082 0.000 3.529 63 K HA -0.278 4.042 4.320 0.000 0.000 0.313 63 K C 1.082 177.355 176.600 -0.544 0.000 1.316 63 K CA 1.040 57.144 56.287 -0.304 0.000 0.988 63 K CB -1.586 30.680 32.500 -0.391 0.000 1.252 63 K HN 1.852 nan 8.250 nan 0.000 0.438 64 I N 0.107 120.483 120.570 -0.323 0.000 2.790 64 I HA -0.254 3.916 4.170 0.000 0.000 0.152 64 I C -0.309 175.593 176.117 -0.359 0.000 0.895 64 I CA 1.468 62.617 61.300 -0.250 0.000 2.734 64 I CB -1.471 36.467 38.000 -0.102 0.000 0.603 64 I HN 0.018 nan 8.210 nan 0.000 0.353 65 F N 7.242 127.150 119.950 -0.070 0.000 2.411 65 F HA 0.320 4.847 4.527 0.000 0.000 0.355 65 F C 1.846 177.542 175.800 -0.173 0.000 1.117 65 F CA -1.051 56.888 58.000 -0.101 0.000 1.139 65 F CB 0.649 39.553 39.000 -0.159 0.000 1.120 65 F HN 0.534 nan 8.300 nan 0.000 0.493 66 I N 1.277 121.816 120.570 -0.052 0.000 2.091 66 I HA -0.240 3.930 4.170 0.000 0.000 0.239 66 I C 1.979 178.078 176.117 -0.030 0.000 1.061 66 I CA 1.478 62.656 61.300 -0.203 0.000 1.317 66 I CB -1.124 36.800 38.000 -0.126 0.000 1.031 66 I HN 0.866 nan 8.210 nan 0.000 0.401 67 R N 0.613 121.144 120.500 0.052 0.000 3.569 67 R HA -0.158 4.182 4.340 0.000 0.000 0.372 67 R C 0.315 176.682 176.300 0.112 0.000 0.548 67 R CA 1.759 57.900 56.100 0.067 0.000 1.528 67 R CB -2.044 28.283 30.300 0.044 0.000 1.868 67 R HN 0.811 nan 8.270 nan 0.000 0.376 68 I N -2.804 117.855 120.570 0.148 0.000 2.562 68 I HA 0.691 4.861 4.170 0.000 0.000 0.301 68 I C -0.729 175.539 176.117 0.253 0.000 1.003 68 I CA -0.961 60.447 61.300 0.181 0.000 1.127 68 I CB 1.884 39.995 38.000 0.186 0.000 1.304 68 I HN -0.062 nan 8.210 nan 0.000 0.446 69 F N 6.371 126.342 119.950 0.035 0.000 2.536 69 F HA 0.578 5.105 4.527 0.000 0.000 0.322 69 F C -2.530 173.273 175.800 0.006 0.000 1.144 69 F CA -2.573 55.435 58.000 0.013 0.000 0.924 69 F CB 2.412 41.411 39.000 -0.002 0.000 1.181 69 F HN 0.312 nan 8.300 nan 0.000 0.438 70 P HA 0.161 nan 4.420 nan 0.000 0.268 70 P C -0.622 176.231 177.300 -0.745 0.000 1.541 70 P CA 0.139 62.904 63.100 -0.558 0.000 1.093 70 P CB 0.545 32.014 31.700 -0.385 0.000 1.551 71 D N 1.876 122.053 120.400 -0.371 0.000 2.479 71 D HA 0.018 4.658 4.640 0.000 0.000 0.216 71 D C 0.251 176.523 176.300 -0.046 0.000 1.110 71 D CA 0.009 53.880 54.000 -0.214 0.000 0.841 71 D CB 0.365 41.199 40.800 0.058 0.000 1.040 71 D HN 0.219 nan 8.370 nan 0.000 0.505 72 K N 1.813 122.198 120.400 -0.024 0.000 2.276 72 K HA 0.307 4.627 4.320 0.000 0.000 0.285 72 K C -2.689 173.970 176.600 0.099 0.000 1.062 72 K CA -1.762 54.517 56.287 -0.014 0.000 0.918 72 K CB 1.289 33.673 32.500 -0.193 0.000 1.055 72 K HN -0.129 nan 8.250 nan 0.000 0.477 73 P HA 0.006 nan 4.420 nan 0.000 0.276 73 P C -1.534 175.679 177.300 -0.144 0.000 1.230 73 P CA -0.099 62.967 63.100 -0.057 0.000 0.776 73 P CB 0.282 31.978 31.700 -0.005 0.000 0.888 74 Y N 3.126 123.228 120.300 -0.331 0.000 2.342 74 Y HA 0.428 4.978 4.550 0.000 0.000 0.338 74 Y C 0.176 175.985 175.900 -0.152 0.000 0.965 74 Y CA -0.239 57.742 58.100 -0.200 0.000 1.159 74 Y CB 0.825 39.211 38.460 -0.125 0.000 1.157 74 Y HN 0.337 nan 8.280 nan 0.000 0.486 75 T N 3.436 117.698 114.554 -0.486 0.000 2.929 75 T HA 0.579 4.929 4.350 0.000 0.000 0.284 75 T C -0.978 173.458 174.700 -0.441 0.000 1.014 75 T CA -0.904 60.989 62.100 -0.345 0.000 1.051 75 T CB 1.723 70.456 68.868 -0.226 0.000 1.028 75 T HN 0.697 nan 8.240 nan 0.000 0.485 76 K N 1.629 121.906 120.400 -0.205 0.000 2.571 76 K HA 0.275 4.595 4.320 0.000 0.000 0.252 76 K C -0.878 175.687 176.600 -0.058 0.000 0.956 76 K CA -0.683 55.532 56.287 -0.121 0.000 0.822 76 K CB 1.831 34.325 32.500 -0.010 0.000 1.286 76 K HN 0.692 nan 8.250 nan 0.000 0.439 77 K N 3.254 123.626 120.400 -0.047 0.000 2.319 77 K HA 0.058 4.378 4.320 0.000 0.000 0.265 77 K C -1.742 174.851 176.600 -0.013 0.000 1.000 77 K CA -1.313 54.957 56.287 -0.029 0.000 0.943 77 K CB 0.386 32.871 32.500 -0.026 0.000 0.950 77 K HN 0.324 nan 8.250 nan 0.000 0.485 78 P HA -0.183 nan 4.420 nan 0.000 0.214 78 P C -0.030 177.271 177.300 0.001 0.000 1.172 78 P CA 1.571 64.669 63.100 -0.003 0.000 0.925 78 P CB 0.211 31.908 31.700 -0.004 0.000 0.793 79 L N -4.735 116.488 121.223 -0.000 0.000 3.288 79 L HA 0.054 4.394 4.340 0.000 0.000 0.473 79 L C -0.069 176.800 176.870 -0.000 0.000 0.950 79 L CA -0.340 54.501 54.840 0.002 0.000 1.556 79 L CB -0.152 41.910 42.059 0.004 0.000 1.380 79 L HN -0.051 nan 8.230 nan 0.000 0.448 80 E N -0.782 119.416 120.200 -0.003 0.000 2.957 80 E HA 0.584 4.934 4.350 0.000 0.000 0.169 80 E C 0.565 177.162 176.600 -0.005 0.000 0.757 80 E CA -0.432 55.965 56.400 -0.004 0.000 1.082 80 E CB 0.355 30.053 29.700 -0.004 0.000 1.896 80 E HN -0.122 nan 8.360 nan 0.000 0.365 81 V N 1.375 121.285 119.914 -0.006 0.000 3.923 81 V HA 0.159 4.279 4.120 0.000 0.000 0.264 81 V C 1.216 177.304 176.094 -0.010 0.000 0.897 81 V CA -0.085 62.211 62.300 -0.007 0.000 0.882 81 V CB -0.328 31.491 31.823 -0.006 0.000 1.206 81 V HN 0.611 nan 8.190 nan 0.000 0.396 82 R N -0.307 120.186 120.500 -0.011 0.000 3.130 82 R HA 0.384 4.724 4.340 0.000 0.000 0.348 82 R C -0.191 176.101 176.300 -0.014 0.000 1.241 82 R CA -0.430 55.661 56.100 -0.014 0.000 1.141 82 R CB -0.343 29.949 30.300 -0.014 0.000 1.453 82 R HN 0.560 nan 8.270 nan 0.000 0.590 83 M N 2.088 121.681 119.600 -0.012 0.000 3.698 83 M HA 0.113 4.593 4.480 0.000 0.000 0.183 83 M C 0.487 176.780 176.300 -0.013 0.000 1.633 83 M CA 1.080 56.373 55.300 -0.011 0.000 1.740 83 M CB -0.351 32.244 32.600 -0.009 0.000 1.191 83 M HN 0.812 nan 8.290 nan 0.000 0.535 84 G N 0.133 108.924 108.800 -0.015 0.000 2.428 84 G HA2 -0.152 3.808 3.960 0.000 0.000 0.202 84 G HA3 -0.152 3.808 3.960 0.000 0.000 0.202 84 G C -1.187 173.699 174.900 -0.023 0.000 1.247 84 G CA -0.756 44.334 45.100 -0.017 0.000 1.020 84 G HN 0.566 nan 8.290 nan 0.000 0.529 85 K N 0.668 121.053 120.400 -0.026 0.000 2.098 85 K HA 0.626 4.946 4.320 0.000 0.000 0.261 85 K C 1.085 177.659 176.600 -0.043 0.000 0.987 85 K CA 0.595 56.861 56.287 -0.036 0.000 0.916 85 K CB 0.727 33.206 32.500 -0.036 0.000 1.039 85 K HN 1.641 nan 8.250 nan 0.000 0.455 86 G N 2.595 111.358 108.800 -0.062 0.000 2.349 86 G HA2 -0.128 3.832 3.960 0.000 0.000 0.232 86 G HA3 -0.128 3.832 3.960 0.000 0.000 0.232 86 G C 0.371 175.233 174.900 -0.063 0.000 1.240 86 G CA 0.054 45.109 45.100 -0.075 0.000 0.870 86 G HN 0.790 nan 8.290 nan 0.000 0.528 87 K N 1.278 121.647 120.400 -0.052 0.000 2.286 87 K HA 0.035 4.355 4.320 0.000 0.000 0.203 87 K C 1.332 177.902 176.600 -0.050 0.000 1.045 87 K CA 1.331 57.595 56.287 -0.039 0.000 0.935 87 K CB -0.693 31.790 32.500 -0.028 0.000 0.737 87 K HN 1.931 nan 8.250 nan 0.000 0.460 88 G N -0.004 108.749 108.800 -0.078 0.000 2.850 88 G HA2 -0.282 3.678 3.960 0.000 0.000 0.686 88 G HA3 -0.282 3.678 3.960 0.000 0.000 0.686 88 G C -0.140 174.694 174.900 -0.110 0.000 1.164 88 G CA 0.041 45.078 45.100 -0.105 0.000 0.826 88 G HN 0.614 nan 8.290 nan 0.000 0.586 89 N N -1.098 117.504 118.700 -0.163 0.000 3.667 89 N HA -0.374 4.366 4.740 0.000 0.000 0.216 89 N C 1.316 176.797 175.510 -0.047 0.000 0.363 89 N CA 2.268 55.208 53.050 -0.184 0.000 2.308 89 N CB -1.192 37.179 38.487 -0.193 0.000 1.474 89 N HN 2.008 nan 8.380 nan 0.000 0.359 90 V N 0.325 120.221 119.914 -0.031 0.000 1.645 90 V HA -0.378 3.742 4.120 0.000 0.000 0.045 90 V C 1.185 177.290 176.094 0.017 0.000 0.716 90 V CA 2.975 65.279 62.300 0.006 0.000 1.625 90 V CB -1.254 30.586 31.823 0.028 0.000 1.729 90 V HN 0.831 nan 8.190 nan 0.000 0.794 91 E N -2.388 117.816 120.200 0.007 0.000 2.330 91 E HA 0.402 4.752 4.350 0.000 0.000 0.204 91 E C 0.665 177.261 176.600 -0.008 0.000 1.024 91 E CA 1.115 57.520 56.400 0.008 0.000 1.545 91 E CB 1.602 31.312 29.700 0.017 0.000 3.224 91 E HN 1.133 nan 8.360 nan 0.000 1.075 92 G N -0.421 108.340 108.800 -0.066 0.000 2.332 92 G HA2 0.130 4.090 3.960 0.000 0.000 0.265 92 G HA3 0.130 4.090 3.960 0.000 0.000 0.265 92 G C -1.798 172.949 174.900 -0.254 0.000 1.329 92 G CA -0.421 44.624 45.100 -0.093 0.000 0.949 92 G HN 0.026 nan 8.290 nan 0.000 0.476 93 Y N -0.872 119.397 120.300 -0.052 0.000 2.621 93 Y HA 0.801 5.351 4.550 0.000 0.000 0.334 93 Y C 0.753 176.570 175.900 -0.138 0.000 1.074 93 Y CA -0.552 57.492 58.100 -0.093 0.000 1.149 93 Y CB 1.849 40.225 38.460 -0.140 0.000 1.302 93 Y HN 0.921 nan 8.280 nan 0.000 0.501 94 V N -1.628 118.280 119.914 -0.010 0.000 3.102 94 V HA 1.014 5.134 4.120 0.000 0.000 0.312 94 V C -0.886 175.138 176.094 -0.117 0.000 1.135 94 V CA -1.510 60.743 62.300 -0.078 0.000 1.022 94 V CB 1.469 33.238 31.823 -0.090 0.000 1.056 94 V HN 0.996 nan 8.190 nan 0.000 0.436 95 A N 1.438 124.227 122.820 -0.052 0.000 2.288 95 A HA 0.752 5.072 4.320 0.000 0.000 0.320 95 A C -0.263 177.346 177.584 0.043 0.000 1.217 95 A CA -0.638 51.387 52.037 -0.020 0.000 0.840 95 A CB 1.265 20.278 19.000 0.021 0.000 1.179 95 A HN 1.543 nan 8.150 nan 0.000 0.504 96 V N 3.726 123.661 119.914 0.035 0.000 2.302 96 V HA 0.070 4.190 4.120 0.000 0.000 0.244 96 V C 0.167 176.335 176.094 0.124 0.000 1.160 96 V CA -0.158 62.213 62.300 0.119 0.000 1.127 96 V CB -0.084 31.790 31.823 0.085 0.000 1.253 96 V HN 0.508 nan 8.190 nan 0.000 0.496 97 V N 5.857 125.854 119.914 0.138 0.000 2.267 97 V HA 0.185 4.305 4.120 0.000 0.000 0.254 97 V C 0.847 176.989 176.094 0.080 0.000 1.144 97 V CA -0.409 61.949 62.300 0.097 0.000 0.992 97 V CB -0.328 31.545 31.823 0.083 0.000 1.199 97 V HN 0.753 nan 8.190 nan 0.000 0.493 98 K N 5.358 125.799 120.400 0.069 0.000 2.132 98 K HA 0.315 4.635 4.320 0.000 0.000 0.240 98 K C -2.232 174.384 176.600 0.026 0.000 1.036 98 K CA -1.458 54.859 56.287 0.049 0.000 0.888 98 K CB 0.405 32.932 32.500 0.045 0.000 1.071 98 K HN 0.326 nan 8.250 nan 0.000 0.502 99 P HA -0.011 nan 4.420 nan 0.000 0.271 99 P C 0.335 177.632 177.300 -0.004 0.000 1.216 99 P CA 0.450 63.551 63.100 0.002 0.000 0.771 99 P CB 1.049 32.748 31.700 -0.002 0.000 0.864 100 G N 2.522 111.317 108.800 -0.008 0.000 2.376 100 G HA2 -0.220 3.740 3.960 0.000 0.000 0.208 100 G HA3 -0.220 3.740 3.960 0.000 0.000 0.208 100 G C 0.515 175.408 174.900 -0.012 0.000 1.032 100 G CA -0.106 44.986 45.100 -0.014 0.000 0.641 100 G HN 0.745 nan 8.290 nan 0.000 0.503 101 R N 1.024 121.520 120.500 -0.005 0.000 2.802 101 R HA 0.391 4.731 4.340 0.000 0.000 0.264 101 R C 0.612 176.919 176.300 0.012 0.000 0.996 101 R CA 0.997 57.099 56.100 0.002 0.000 1.123 101 R CB 0.467 30.780 30.300 0.022 0.000 0.996 101 R HN 1.096 nan 8.270 nan 0.000 0.444 102 V N 1.364 121.292 119.914 0.023 0.000 2.540 102 V HA 0.631 4.751 4.120 0.000 0.000 0.302 102 V C -0.470 175.676 176.094 0.088 0.000 1.035 102 V CA -0.926 61.399 62.300 0.042 0.000 0.873 102 V CB 1.728 33.569 31.823 0.030 0.000 0.992 102 V HN 0.730 nan 8.190 nan 0.000 0.428 103 M N 4.768 124.452 119.600 0.140 0.000 2.393 103 M HA 0.830 5.310 4.480 0.000 0.000 0.299 103 M C -1.528 175.102 176.300 0.550 0.000 1.103 103 M CA -0.395 55.106 55.300 0.334 0.000 0.910 103 M CB 2.065 34.845 32.600 0.300 0.000 1.659 103 M HN 0.566 nan 8.290 nan 0.000 0.445 104 F N -0.057 119.915 119.950 0.038 0.000 2.145 104 F HA -0.143 4.384 4.527 0.000 0.000 0.458 104 F C -0.103 175.740 175.800 0.073 0.000 1.218 104 F CA 0.351 58.382 58.000 0.053 0.000 1.489 104 F CB -1.057 37.962 39.000 0.032 0.000 2.341 104 F HN 0.778 nan 8.300 nan 0.000 0.736 105 E N 2.456 122.804 120.200 0.248 0.000 2.182 105 E HA 0.644 4.994 4.350 0.000 0.000 0.258 105 E C -0.421 176.388 176.600 0.348 0.000 0.879 105 E CA -0.947 55.602 56.400 0.248 0.000 0.754 105 E CB 1.501 31.253 29.700 0.088 0.000 1.162 105 E HN 0.468 nan 8.360 nan 0.000 0.419 106 V N 1.228 121.319 119.914 0.294 0.000 3.036 106 V HA 0.956 5.076 4.120 0.000 0.000 0.308 106 V C -0.143 176.130 176.094 0.297 0.000 1.070 106 V CA -0.358 62.108 62.300 0.276 0.000 1.056 106 V CB 1.407 33.406 31.823 0.292 0.000 1.084 106 V HN 0.681 nan 8.190 nan 0.000 0.471 107 A N 1.005 123.959 122.820 0.223 0.000 2.566 107 A HA 0.774 5.094 4.320 0.000 0.000 0.297 107 A C 0.357 178.000 177.584 0.098 0.000 1.059 107 A CA -0.194 51.962 52.037 0.198 0.000 0.691 107 A CB 0.965 20.135 19.000 0.282 0.000 1.282 107 A HN 2.737 nan 8.150 nan 0.000 0.401 108 G N -0.050 108.798 108.800 0.081 0.000 2.367 108 G HA2 0.226 4.186 3.960 0.000 0.000 0.295 108 G HA3 0.226 4.186 3.960 0.000 0.000 0.295 108 G C -0.209 174.653 174.900 -0.062 0.000 1.019 108 G CA 0.411 45.523 45.100 0.020 0.000 1.224 108 G HN 1.914 nan 8.290 nan 0.000 0.510 109 V N -0.422 119.454 119.914 -0.063 0.000 2.924 109 V HA 0.623 4.743 4.120 0.000 0.000 0.300 109 V C 0.647 176.690 176.094 -0.086 0.000 1.227 109 V CA -0.559 61.630 62.300 -0.184 0.000 0.954 109 V CB 1.716 33.245 31.823 -0.489 0.000 1.055 109 V HN 1.301 nan 8.190 nan 0.000 0.429 110 T N -0.766 113.735 114.554 -0.088 0.000 2.765 110 T HA -0.065 4.285 4.350 0.000 0.000 0.275 110 T C 1.092 175.762 174.700 -0.050 0.000 1.007 110 T CA 1.005 63.083 62.100 -0.037 0.000 1.175 110 T CB 0.217 69.062 68.868 -0.037 0.000 0.993 110 T HN 1.044 nan 8.240 nan 0.000 0.510 111 E N 2.285 122.487 120.200 0.003 0.000 2.324 111 E HA -0.331 4.019 4.350 0.000 0.000 0.205 111 E C 1.510 178.001 176.600 -0.182 0.000 1.031 111 E CA 2.037 58.371 56.400 -0.111 0.000 0.836 111 E CB -0.043 29.675 29.700 0.031 0.000 0.742 111 E HN 0.932 nan 8.360 nan 0.000 0.491 112 E N -0.088 120.060 120.200 -0.087 0.000 2.001 112 E HA -0.243 4.107 4.350 0.000 0.000 0.195 112 E C 2.225 178.784 176.600 -0.069 0.000 1.002 112 E CA 1.415 57.781 56.400 -0.057 0.000 0.819 112 E CB -0.191 29.502 29.700 -0.011 0.000 0.769 112 E HN 0.207 nan 8.360 nan 0.000 0.454 113 Q N 0.526 120.292 119.800 -0.058 0.000 2.077 113 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 113 Q C 2.023 177.944 176.000 -0.132 0.000 0.989 113 Q CA 1.857 57.625 55.803 -0.059 0.000 0.853 113 Q CB -0.801 27.869 28.738 -0.113 0.000 0.907 113 Q HN 0.352 nan 8.270 nan 0.000 0.418 114 A N 0.262 122.975 122.820 -0.177 0.000 1.849 114 A HA -0.241 4.079 4.320 0.000 0.000 0.217 114 A C 2.076 179.494 177.584 -0.278 0.000 1.202 114 A CA 1.994 53.899 52.037 -0.220 0.000 0.629 114 A CB -0.757 17.960 19.000 -0.470 0.000 0.834 114 A HN 0.448 nan 8.150 nan 0.000 0.447 115 M N -1.123 118.254 119.600 -0.373 0.000 2.700 115 M HA -0.091 4.389 4.480 0.000 0.000 0.249 115 M C 1.563 177.786 176.300 -0.127 0.000 1.082 115 M CA 1.471 56.618 55.300 -0.255 0.000 1.077 115 M CB 0.025 32.487 32.600 -0.230 0.000 1.477 115 M HN 0.584 nan 8.290 nan 0.000 0.529 116 E N -0.453 119.679 120.200 -0.113 0.000 2.132 116 E HA 0.110 4.460 4.350 0.000 0.000 0.193 116 E C 1.757 178.313 176.600 -0.074 0.000 0.951 116 E CA 1.218 57.593 56.400 -0.043 0.000 0.843 116 E CB -0.089 29.635 29.700 0.040 0.000 0.807 116 E HN 0.399 nan 8.360 nan 0.000 0.467 117 A N 0.810 123.505 122.820 -0.208 0.000 1.930 117 A HA -0.056 4.264 4.320 0.000 0.000 0.217 117 A C 2.139 179.688 177.584 -0.058 0.000 1.175 117 A CA 1.040 52.973 52.037 -0.173 0.000 0.627 117 A CB -0.668 18.197 19.000 -0.224 0.000 0.815 117 A HN 0.325 nan 8.150 nan 0.000 0.443 118 L N -0.770 120.423 121.223 -0.051 0.000 2.275 118 L HA -0.148 4.192 4.340 0.000 0.000 0.215 118 L C 2.707 179.523 176.870 -0.091 0.000 1.119 118 L CA 1.438 56.249 54.840 -0.048 0.000 0.790 118 L CB -0.492 41.548 42.059 -0.033 0.000 0.919 118 L HN 0.550 nan 8.230 nan 0.000 0.443 119 R N 0.882 121.335 120.500 -0.078 0.000 2.055 119 R HA -0.150 4.190 4.340 0.000 0.000 0.228 119 R C 2.318 178.545 176.300 -0.122 0.000 1.143 119 R CA 1.343 57.379 56.100 -0.108 0.000 0.945 119 R CB -0.116 30.167 30.300 -0.028 0.000 0.841 119 R HN 0.101 nan 8.270 nan 0.000 0.429 120 I N 1.916 122.497 120.570 0.019 0.000 2.151 120 I HA -0.254 3.916 4.170 0.000 0.000 0.243 120 I C 2.681 178.812 176.117 0.023 0.000 1.080 120 I CA 1.681 63.040 61.300 0.098 0.000 1.339 120 I CB -1.634 36.435 38.000 0.117 0.000 1.039 120 I HN 0.401 nan 8.210 nan 0.000 0.409 121 A N 0.922 123.716 122.820 -0.043 0.000 1.917 121 A HA -0.164 4.156 4.320 0.000 0.000 0.219 121 A C 2.506 179.980 177.584 -0.183 0.000 1.182 121 A CA 2.070 54.040 52.037 -0.110 0.000 0.633 121 A CB -1.401 17.499 19.000 -0.166 0.000 0.819 121 A HN 0.456 nan 8.150 nan 0.000 0.448 122 G N -2.012 106.655 108.800 -0.223 0.000 2.448 122 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 122 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 122 G C 1.402 176.188 174.900 -0.191 0.000 1.127 122 G CA 1.008 45.960 45.100 -0.247 0.000 0.766 122 G HN 0.666 nan 8.290 nan 0.000 0.552 123 H N 0.464 119.499 119.070 -0.059 0.000 2.502 123 H HA 0.102 4.658 4.556 0.000 0.000 0.283 123 H C 1.755 177.059 175.328 -0.040 0.000 1.015 123 H CA 0.818 56.841 56.048 -0.041 0.000 1.298 123 H CB 0.387 30.134 29.762 -0.025 0.000 1.411 123 H HN 0.250 nan 8.280 nan 0.000 0.556 124 K N 0.613 121.048 120.400 0.057 0.000 2.417 124 K HA 0.210 4.530 4.320 0.000 0.000 0.196 124 K C 0.408 177.000 176.600 -0.013 0.000 1.023 124 K CA 0.081 56.383 56.287 0.024 0.000 1.122 124 K CB 0.934 33.447 32.500 0.023 0.000 0.850 124 K HN 0.186 nan 8.250 nan 0.000 0.521 125 L N 2.330 123.529 121.223 -0.041 0.000 2.334 125 L HA 0.281 4.621 4.340 0.000 0.000 0.273 125 L C -1.509 175.340 176.870 -0.035 0.000 1.013 125 L CA -1.892 52.913 54.840 -0.058 0.000 0.816 125 L CB 1.734 43.720 42.059 -0.122 0.000 1.278 125 L HN -0.219 nan 8.230 nan 0.000 0.431 126 P HA 0.065 nan 4.420 nan 0.000 0.251 126 P C -0.131 177.151 177.300 -0.030 0.000 1.251 126 P CA 0.922 64.007 63.100 -0.024 0.000 0.763 126 P CB 0.188 31.876 31.700 -0.021 0.000 1.067 127 I N -1.308 119.239 120.570 -0.039 0.000 3.279 127 I HA 0.338 4.508 4.170 0.000 0.000 0.315 127 I C -0.067 176.020 176.117 -0.051 0.000 1.187 127 I CA -1.538 59.737 61.300 -0.041 0.000 0.953 127 I CB 2.237 40.212 38.000 -0.042 0.000 1.279 127 I HN -0.425 nan 8.210 nan 0.000 0.465 128 K N 2.161 122.533 120.400 -0.046 0.000 2.267 128 K HA 0.335 4.655 4.320 0.000 0.000 0.282 128 K C 0.018 176.579 176.600 -0.064 0.000 1.078 128 K CA -0.405 55.851 56.287 -0.052 0.000 0.903 128 K CB 1.024 33.503 32.500 -0.035 0.000 1.111 128 K HN 0.700 nan 8.250 nan 0.000 0.475 129 T N 0.197 114.696 114.554 -0.092 0.000 3.051 129 T HA 0.194 4.544 4.350 0.000 0.000 0.356 129 T C -0.032 174.626 174.700 -0.071 0.000 1.204 129 T CA -0.529 61.514 62.100 -0.096 0.000 0.990 129 T CB 0.523 69.308 68.868 -0.139 0.000 1.628 129 T HN 0.547 nan 8.240 nan 0.000 0.550 130 K N -0.047 120.315 120.400 -0.063 0.000 2.426 130 K HA 0.225 4.545 4.320 0.000 0.000 0.332 130 K C -1.444 175.146 176.600 -0.017 0.000 1.275 130 K CA -0.420 55.845 56.287 -0.036 0.000 1.121 130 K CB 0.653 33.139 32.500 -0.024 0.000 1.395 130 K HN 0.667 nan 8.250 nan 0.000 0.468 131 I N 4.103 124.666 120.570 -0.011 0.000 2.618 131 I HA 0.077 4.247 4.170 0.000 0.000 0.284 131 I C 0.280 176.435 176.117 0.064 0.000 1.146 131 I CA -0.386 60.928 61.300 0.023 0.000 1.425 131 I CB 1.046 39.050 38.000 0.006 0.000 1.383 131 I HN 0.198 nan 8.210 nan 0.000 0.562 132 V N 7.377 127.355 119.914 0.106 0.000 2.630 132 V HA 0.374 4.494 4.120 0.000 0.000 0.305 132 V C 0.999 177.216 176.094 0.205 0.000 1.046 132 V CA -0.800 61.570 62.300 0.117 0.000 0.934 132 V CB 1.800 33.674 31.823 0.084 0.000 1.003 132 V HN 0.695 nan 8.190 nan 0.000 0.451 133 R N 1.509 122.104 120.500 0.159 0.000 2.072 133 R HA 0.166 4.506 4.340 0.000 0.000 0.221 133 R C 1.543 177.773 176.300 -0.118 0.000 1.166 133 R CA 1.206 57.394 56.100 0.146 0.000 0.917 133 R CB -0.239 30.123 30.300 0.103 0.000 0.815 133 R HN 0.716 nan 8.270 nan 0.000 0.444 134 R N -0.278 120.177 120.500 -0.076 0.000 2.185 134 R HA -0.094 4.246 4.340 0.000 0.000 0.029 134 R C -1.013 175.269 176.300 -0.029 0.000 0.821 134 R CA 1.062 57.088 56.100 -0.123 0.000 3.402 134 R CB -1.213 28.928 30.300 -0.265 0.000 0.828 134 R HN 0.457 nan 8.270 nan 0.000 0.566 135 D N 1.000 121.389 120.400 -0.018 0.000 2.240 135 D HA -0.176 4.464 4.640 0.000 0.000 0.090 135 D C 0.635 176.937 176.300 0.002 0.000 1.037 135 D CA 1.375 55.382 54.000 0.012 0.000 0.278 135 D CB -0.521 40.332 40.800 0.088 0.000 0.737 135 D HN 0.502 nan 8.370 nan 0.000 0.367 136 A N -0.700 122.075 122.820 -0.075 0.000 2.802 136 A HA 0.294 4.614 4.320 0.000 0.000 0.204 136 A C 0.772 178.334 177.584 -0.036 0.000 1.677 136 A CA 0.846 52.786 52.037 -0.161 0.000 1.023 136 A CB -1.005 17.774 19.000 -0.368 0.000 1.619 136 A HN 1.295 nan 8.150 nan 0.000 0.751 137 Y N -0.746 119.551 120.300 -0.004 0.000 4.538 137 Y HA -0.194 4.356 4.550 0.000 0.000 0.225 137 Y C 0.434 176.341 175.900 0.013 0.000 1.074 137 Y CA 0.810 58.916 58.100 0.011 0.000 1.942 137 Y CB -2.354 36.123 38.460 0.027 0.000 1.618 137 Y HN 0.663 nan 8.280 nan 0.000 0.642 138 D N -0.088 120.350 120.400 0.062 0.000 2.841 138 D HA 0.234 4.874 4.640 0.000 0.000 0.244 138 D C 0.134 176.343 176.300 -0.152 0.000 1.228 138 D CA 0.205 54.187 54.000 -0.030 0.000 0.872 138 D CB 0.004 40.763 40.800 -0.068 0.000 1.082 138 D HN 0.328 nan 8.370 nan 0.000 0.457 139 E N -0.472 119.707 120.200 -0.034 0.000 2.222 139 E HA 0.636 4.986 4.350 0.000 0.000 0.267 139 E C 0.952 177.581 176.600 0.048 0.000 0.963 139 E CA -0.728 55.644 56.400 -0.047 0.000 0.837 139 E CB 1.431 31.156 29.700 0.041 0.000 1.183 139 E HN 0.045 nan 8.360 nan 0.000 0.403 140 A N 1.643 124.501 122.820 0.063 0.000 1.877 140 A HA -0.156 4.164 4.320 0.000 0.000 0.216 140 A C 1.078 178.807 177.584 0.241 0.000 1.186 140 A CA 1.236 53.439 52.037 0.277 0.000 0.620 140 A CB -0.343 18.750 19.000 0.154 0.000 0.822 140 A HN 0.600 nan 8.150 nan 0.000 0.443 141 Q N 0.000 119.884 119.800 0.139 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.868 55.803 0.108 0.000 1.022 141 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481