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 2pkp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIKGRAHKF GDDVDTDAII PGPYLRTTDP YELASHCMAG IDENFPKKVK DATA SEQUENCE EGDVIVAGEN FGCGSSREQA VIAIKYCGIK AVIAKSFARI FYRNAINVGL DATA SEQUENCE IPIIANTDEI KDGDIVEIDL DKEEIVITNK NKTIKCETPK GLEREILAAG DATA SEQUENCE GLVNYLKKRK LIQSKKG 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N 2.092 122.664 120.570 0.004 0.000 2.465 2 I HA 0.549 4.717 4.170 -0.003 0.000 0.291 2 I C -1.154 174.967 176.117 0.007 0.000 1.014 2 I CA -0.771 60.533 61.300 0.006 0.000 1.093 2 I CB 2.193 40.197 38.000 0.006 0.000 1.267 2 I HN 0.580 nan 8.210 nan 0.000 0.431 3 I N 6.462 127.039 120.570 0.010 0.000 2.355 3 I HA 0.362 4.531 4.170 -0.003 0.000 0.288 3 I C -0.323 175.804 176.117 0.017 0.000 0.999 3 I CA -0.479 60.829 61.300 0.014 0.000 1.163 3 I CB 1.443 39.453 38.000 0.017 0.000 1.316 3 I HN 0.462 nan 8.210 nan 0.000 0.454 4 K N 5.210 125.619 120.400 0.016 0.000 2.426 4 K HA 0.816 5.134 4.320 -0.003 0.000 0.254 4 K C -0.720 175.891 176.600 0.018 0.000 0.936 4 K CA -0.432 55.864 56.287 0.014 0.000 0.801 4 K CB 2.107 34.612 32.500 0.008 0.000 1.139 4 K HN 0.801 nan 8.250 nan 0.000 0.424 5 G N 2.221 111.033 108.800 0.019 0.000 2.489 5 G HA2 0.244 4.203 3.960 -0.003 0.000 0.305 5 G HA3 0.244 4.203 3.960 -0.003 0.000 0.305 5 G C -1.781 173.124 174.900 0.007 0.000 1.311 5 G CA -0.993 44.121 45.100 0.023 0.000 0.813 5 G HN 0.563 nan 8.290 nan 0.000 0.480 6 R N 0.024 120.523 120.500 -0.002 0.000 2.390 6 R HA 0.620 4.958 4.340 -0.003 0.000 0.291 6 R C 0.233 176.456 176.300 -0.127 0.000 1.070 6 R CA -0.007 56.041 56.100 -0.086 0.000 1.014 6 R CB 0.896 31.114 30.300 -0.137 0.000 1.007 6 R HN 0.744 nan 8.270 nan 0.000 0.466 7 A N 3.810 126.535 122.820 -0.158 0.000 2.331 7 A HA 0.276 4.594 4.320 -0.003 0.000 0.283 7 A C -1.144 176.289 177.584 -0.252 0.000 1.142 7 A CA -0.453 51.523 52.037 -0.101 0.000 0.812 7 A CB 0.384 19.354 19.000 -0.050 0.000 1.074 7 A HN 0.889 nan 8.150 nan 0.000 0.497 8 H N 1.199 120.339 119.070 0.117 0.000 2.685 8 H HA 0.370 4.925 4.556 -0.002 0.000 0.307 8 H C -0.147 175.161 175.328 -0.033 0.000 1.017 8 H CA -0.271 55.835 56.048 0.097 0.000 1.237 8 H CB 1.151 31.177 29.762 0.441 0.000 1.409 8 H HN 0.694 nan 8.280 nan 0.000 0.488 9 K N 3.590 123.889 120.400 -0.168 0.000 2.201 9 K HA 0.398 4.716 4.320 -0.003 0.000 0.278 9 K C -1.264 175.051 176.600 -0.475 0.000 1.027 9 K CA -0.279 55.900 56.287 -0.180 0.000 0.909 9 K CB 0.592 33.027 32.500 -0.109 0.000 1.062 9 K HN 0.319 nan 8.250 nan 0.000 0.465 10 F N 0.642 120.609 119.950 0.029 0.000 2.631 10 F HA 0.468 4.993 4.527 -0.003 0.000 0.328 10 F C 1.026 176.837 175.800 0.017 0.000 1.067 10 F CA -0.660 57.359 58.000 0.033 0.000 0.969 10 F CB 1.625 40.657 39.000 0.053 0.000 1.332 10 F HN 0.657 nan 8.300 nan 0.000 0.490 11 G N -0.632 108.296 108.800 0.213 0.000 2.666 11 G HA2 0.252 4.210 3.960 -0.003 0.000 0.207 11 G HA3 0.252 4.210 3.960 -0.003 0.000 0.207 11 G C -0.881 174.073 174.900 0.090 0.000 1.481 11 G CA -0.484 44.681 45.100 0.108 0.000 1.071 11 G HN 0.475 nan 8.290 nan 0.000 0.572 12 D N -0.491 119.936 120.400 0.045 0.000 2.329 12 D HA 0.253 4.892 4.640 -0.003 0.000 0.246 12 D C 0.037 176.338 176.300 0.002 0.000 1.111 12 D CA 0.157 54.168 54.000 0.018 0.000 0.941 12 D CB 1.239 42.041 40.800 0.002 0.000 1.169 12 D HN 0.421 nan 8.370 nan 0.000 0.441 13 D N -0.169 120.216 120.400 -0.026 0.000 2.708 13 D HA -0.180 4.458 4.640 -0.003 0.000 0.236 13 D C -0.916 175.320 176.300 -0.106 0.000 1.146 13 D CA 0.247 54.210 54.000 -0.062 0.000 0.662 13 D CB -0.731 40.043 40.800 -0.044 0.000 1.059 13 D HN 0.018 nan 8.370 nan 0.000 0.428 14 V N 1.997 121.822 119.914 -0.149 0.000 2.381 14 V HA 0.162 4.280 4.120 -0.003 0.000 0.257 14 V C 0.876 176.700 176.094 -0.450 0.000 1.057 14 V CA 0.248 62.390 62.300 -0.264 0.000 1.013 14 V CB 0.379 32.037 31.823 -0.275 0.000 1.069 14 V HN 0.363 nan 8.190 nan 0.000 0.484 15 D N 2.684 122.904 120.400 -0.299 0.000 2.411 15 D HA 0.165 4.803 4.640 -0.003 0.000 0.251 15 D C 1.527 177.656 176.300 -0.285 0.000 1.201 15 D CA 0.087 53.922 54.000 -0.276 0.000 0.996 15 D CB 0.661 41.370 40.800 -0.150 0.000 1.101 15 D HN 0.447 nan 8.370 nan 0.000 0.504 16 T N -2.753 111.681 114.554 -0.200 0.000 2.778 16 T HA -0.233 4.116 4.350 -0.003 0.000 0.269 16 T C 1.141 175.789 174.700 -0.087 0.000 1.050 16 T CA 1.365 63.389 62.100 -0.126 0.000 1.137 16 T CB -0.446 68.400 68.868 -0.036 0.000 0.860 16 T HN 0.391 nan 8.240 nan 0.000 0.468 17 D N 1.615 121.970 120.400 -0.075 0.000 2.178 17 D HA 0.086 4.724 4.640 -0.003 0.000 0.202 17 D C 2.431 178.707 176.300 -0.040 0.000 0.974 17 D CA 1.225 55.202 54.000 -0.039 0.000 0.841 17 D CB -0.284 40.496 40.800 -0.033 0.000 0.953 17 D HN 0.603 nan 8.370 nan 0.000 0.478 18 A N 0.750 123.514 122.820 -0.093 0.000 1.929 18 A HA -0.059 4.260 4.320 -0.003 0.000 0.216 18 A C 2.305 179.808 177.584 -0.135 0.000 1.176 18 A CA 0.528 52.504 52.037 -0.101 0.000 0.628 18 A CB -0.454 18.458 19.000 -0.146 0.000 0.816 18 A HN 0.130 nan 8.150 nan 0.000 0.444 19 I N -1.546 118.910 120.570 -0.191 0.000 2.252 19 I HA -0.043 4.125 4.170 -0.003 0.000 0.245 19 I C 0.540 176.620 176.117 -0.062 0.000 1.102 19 I CA 1.112 62.299 61.300 -0.188 0.000 1.385 19 I CB 0.200 38.071 38.000 -0.215 0.000 1.064 19 I HN 0.326 nan 8.210 nan 0.000 0.414 20 I N 0.780 121.347 120.570 -0.005 0.000 2.605 20 I HA 0.361 4.530 4.170 -0.003 0.000 0.276 20 I C -2.742 173.451 176.117 0.127 0.000 1.161 20 I CA -2.404 58.940 61.300 0.074 0.000 1.064 20 I CB 0.931 38.972 38.000 0.068 0.000 1.238 20 I HN -0.226 nan 8.210 nan 0.000 0.487 21 P HA 0.078 nan 4.420 nan 0.000 0.263 21 P C 1.128 178.479 177.300 0.085 0.000 1.168 21 P CA 0.685 63.876 63.100 0.151 0.000 0.759 21 P CB 0.678 32.510 31.700 0.220 0.000 0.782 22 G N 6.168 114.966 108.800 -0.003 0.000 2.547 22 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.221 22 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.221 22 G C -0.709 174.140 174.900 -0.085 0.000 1.140 22 G CA 0.720 45.801 45.100 -0.032 0.000 0.760 22 G HN 0.484 nan 8.290 nan 0.000 0.583 23 P HA -0.155 nan 4.420 nan 0.000 0.218 23 P C 0.867 177.984 177.300 -0.305 0.000 1.148 23 P CA 1.150 64.068 63.100 -0.303 0.000 0.822 23 P CB -0.258 31.166 31.700 -0.459 0.000 0.784 24 Y N -0.299 119.944 120.300 -0.095 0.000 2.561 24 Y HA 0.060 4.609 4.550 -0.002 0.000 0.291 24 Y C 2.441 178.307 175.900 -0.056 0.000 1.141 24 Y CA -0.025 58.009 58.100 -0.110 0.000 1.303 24 Y CB -0.907 37.462 38.460 -0.153 0.000 1.015 24 Y HN -0.195 nan 8.280 nan 0.000 0.547 25 L N 0.222 121.490 121.223 0.074 0.000 2.642 25 L HA -0.153 4.185 4.340 -0.003 0.000 0.236 25 L C 0.851 177.733 176.870 0.020 0.000 1.169 25 L CA 1.002 55.868 54.840 0.042 0.000 0.851 25 L CB -0.407 41.662 42.059 0.017 0.000 0.968 25 L HN 0.167 nan 8.230 nan 0.000 0.453 26 R N 0.024 120.532 120.500 0.014 0.000 4.394 26 R HA 0.176 4.514 4.340 -0.003 0.000 0.257 26 R C 0.010 176.321 176.300 0.019 0.000 1.727 26 R CA -0.016 56.087 56.100 0.005 0.000 1.497 26 R CB 0.087 30.380 30.300 -0.013 0.000 1.406 26 R HN -0.006 nan 8.270 nan 0.000 0.745 27 T N -1.934 112.634 114.554 0.023 0.000 2.853 27 T HA 0.224 4.572 4.350 -0.003 0.000 0.311 27 T C 0.649 175.350 174.700 0.002 0.000 1.307 27 T CA -0.444 61.670 62.100 0.024 0.000 1.019 27 T CB 2.085 70.982 68.868 0.050 0.000 1.264 27 T HN 0.059 nan 8.240 nan 0.000 0.497 28 T N 1.026 115.577 114.554 -0.004 0.000 2.988 28 T HA 0.171 4.520 4.350 -0.003 0.000 0.240 28 T C 0.468 175.134 174.700 -0.055 0.000 1.014 28 T CA 0.077 62.161 62.100 -0.026 0.000 1.155 28 T CB -0.250 68.609 68.868 -0.015 0.000 0.872 28 T HN 0.686 nan 8.240 nan 0.000 0.440 29 D N 3.103 123.485 120.400 -0.029 0.000 2.581 29 D HA -0.033 4.605 4.640 -0.003 0.000 0.238 29 D C -1.354 174.866 176.300 -0.132 0.000 1.145 29 D CA -1.147 52.829 54.000 -0.040 0.000 0.866 29 D CB 1.373 42.199 40.800 0.043 0.000 1.151 29 D HN 0.125 nan 8.370 nan 0.000 0.500 30 P HA -0.169 nan 4.420 nan 0.000 0.219 30 P C 1.087 178.112 177.300 -0.458 0.000 1.150 30 P CA 0.945 63.643 63.100 -0.669 0.000 0.814 30 P CB 0.039 30.758 31.700 -1.634 0.000 0.787 31 Y N 0.765 120.954 120.300 -0.184 0.000 2.352 31 Y HA -0.131 4.417 4.550 -0.004 0.000 0.292 31 Y C 2.755 178.653 175.900 -0.003 0.000 1.136 31 Y CA 1.312 59.417 58.100 0.009 0.000 1.227 31 Y CB -0.972 37.521 38.460 0.055 0.000 0.991 31 Y HN 0.004 nan 8.280 nan 0.000 0.545 32 E N 0.335 120.609 120.200 0.124 0.000 2.106 32 E HA -0.134 4.215 4.350 -0.003 0.000 0.192 32 E C 1.954 178.621 176.600 0.112 0.000 0.984 32 E CA 1.085 57.551 56.400 0.111 0.000 0.806 32 E CB -0.410 29.346 29.700 0.094 0.000 0.750 32 E HN 0.438 nan 8.360 nan 0.000 0.458 33 L N -0.335 120.917 121.223 0.047 0.000 2.056 33 L HA -0.080 4.258 4.340 -0.003 0.000 0.207 33 L C 2.465 179.366 176.870 0.051 0.000 1.078 33 L CA 1.045 55.912 54.840 0.044 0.000 0.749 33 L CB -0.552 41.499 42.059 -0.014 0.000 0.901 33 L HN 0.191 nan 8.230 nan 0.000 0.433 34 A N 0.228 123.083 122.820 0.059 0.000 1.978 34 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 34 A C 2.451 180.062 177.584 0.044 0.000 1.170 34 A CA 1.893 53.992 52.037 0.104 0.000 0.636 34 A CB -0.716 18.398 19.000 0.190 0.000 0.810 34 A HN 0.537 nan 8.150 nan 0.000 0.448 35 S N -1.092 114.587 115.700 -0.034 0.000 2.500 35 S HA -0.151 4.318 4.470 -0.003 0.000 0.239 35 S C 0.884 175.152 174.600 -0.554 0.000 0.989 35 S CA 1.423 59.477 58.200 -0.244 0.000 0.951 35 S CB -0.605 62.423 63.200 -0.286 0.000 0.759 35 S HN 0.739 nan 8.310 nan 0.000 0.523 36 H N -0.679 118.299 119.070 -0.152 0.000 2.567 36 H HA 0.405 4.960 4.556 -0.002 0.000 0.267 36 H C 0.015 175.276 175.328 -0.111 0.000 1.148 36 H CA -0.770 55.115 56.048 -0.272 0.000 1.031 36 H CB -0.061 29.190 29.762 -0.852 0.000 1.691 36 H HN 0.401 nan 8.280 nan 0.000 0.588 37 C N 2.088 121.433 119.300 0.075 0.000 2.634 37 C HA -0.027 4.431 4.460 -0.003 0.000 0.418 37 C C 1.277 176.291 174.990 0.040 0.000 1.373 37 C CA 0.044 59.119 59.018 0.096 0.000 1.756 37 C CB -1.168 26.702 27.740 0.217 0.000 2.589 37 C HN 0.832 nan 8.230 nan 0.000 0.602 38 M N 3.143 122.655 119.600 -0.148 0.000 2.875 38 M HA -0.262 4.216 4.480 -0.003 0.000 0.178 38 M C 1.328 177.610 176.300 -0.030 0.000 0.644 38 M CA 1.511 56.650 55.300 -0.270 0.000 0.665 38 M CB -2.735 29.445 32.600 -0.701 0.000 2.406 38 M HN 0.963 nan 8.290 nan 0.000 0.333 39 A N -0.073 122.782 122.820 0.059 0.000 2.125 39 A HA 0.198 4.516 4.320 -0.003 0.000 0.219 39 A C 2.201 179.858 177.584 0.122 0.000 1.156 39 A CA 2.137 54.251 52.037 0.127 0.000 0.671 39 A CB -0.853 18.244 19.000 0.161 0.000 0.794 39 A HN 0.776 nan 8.150 nan 0.000 0.459 40 G N 0.347 109.191 108.800 0.072 0.000 2.443 40 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.219 40 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.219 40 G C 1.325 176.255 174.900 0.050 0.000 1.131 40 G CA 1.294 46.427 45.100 0.055 0.000 0.775 40 G HN 0.854 nan 8.290 nan 0.000 0.547 41 I N -4.030 116.576 120.570 0.059 0.000 4.624 41 I HA 0.391 4.559 4.170 -0.003 0.000 0.327 41 I C -0.436 175.782 176.117 0.168 0.000 1.295 41 I CA -0.147 61.215 61.300 0.103 0.000 1.267 41 I CB 1.018 39.086 38.000 0.113 0.000 1.249 41 I HN -0.131 nan 8.210 nan 0.000 0.440 42 D N 2.706 123.226 120.400 0.201 0.000 2.336 42 D HA 0.073 4.711 4.640 -0.003 0.000 0.248 42 D C 1.016 177.448 176.300 0.221 0.000 1.326 42 D CA -0.211 53.934 54.000 0.241 0.000 0.973 42 D CB 1.063 42.091 40.800 0.381 0.000 1.255 42 D HN 0.264 nan 8.370 nan 0.000 0.558 43 E N 2.459 122.757 120.200 0.164 0.000 2.401 43 E HA -0.151 4.198 4.350 -0.003 0.000 0.199 43 E C -0.007 176.674 176.600 0.134 0.000 1.023 43 E CA 0.751 57.239 56.400 0.146 0.000 0.859 43 E CB -0.292 29.480 29.700 0.120 0.000 0.780 43 E HN 0.559 nan 8.360 nan 0.000 0.523 44 N N -0.554 118.235 118.700 0.149 0.000 2.325 44 N HA 0.060 4.798 4.740 -0.003 0.000 0.182 44 N C 1.179 176.762 175.510 0.122 0.000 1.088 44 N CA -0.081 53.036 53.050 0.112 0.000 0.879 44 N CB -0.156 38.387 38.487 0.093 0.000 0.983 44 N HN 0.003 nan 8.380 nan 0.000 0.471 45 F N 3.254 123.244 119.950 0.066 0.000 2.065 45 F HA -0.093 4.433 4.527 -0.002 0.000 0.298 45 F C -0.958 174.829 175.800 -0.022 0.000 1.112 45 F CA 1.423 59.450 58.000 0.045 0.000 1.212 45 F CB -1.040 38.030 39.000 0.116 0.000 0.975 45 F HN -0.036 nan 8.300 nan 0.000 0.476 46 P HA -0.193 nan 4.420 nan 0.000 0.217 46 P C 1.080 178.274 177.300 -0.176 0.000 1.148 46 P CA 1.824 64.859 63.100 -0.109 0.000 0.828 46 P CB -0.075 31.590 31.700 -0.058 0.000 0.783 47 K N -0.851 119.473 120.400 -0.126 0.000 2.400 47 K HA 0.092 4.411 4.320 -0.003 0.000 0.194 47 K C 1.558 178.088 176.600 -0.116 0.000 1.033 47 K CA 0.741 56.968 56.287 -0.099 0.000 1.021 47 K CB 0.110 32.583 32.500 -0.046 0.000 0.808 47 K HN 0.266 nan 8.250 nan 0.000 0.505 48 K N 0.439 120.730 120.400 -0.181 0.000 2.244 48 K HA 0.084 4.402 4.320 -0.003 0.000 0.200 48 K C 0.836 177.312 176.600 -0.206 0.000 1.052 48 K CA -0.071 56.135 56.287 -0.135 0.000 0.980 48 K CB 0.370 32.841 32.500 -0.048 0.000 0.838 48 K HN -0.140 nan 8.250 nan 0.000 0.481 49 V N 2.748 122.323 119.914 -0.564 0.000 2.763 49 V HA -0.005 4.114 4.120 -0.003 0.000 0.306 49 V C -0.566 175.392 176.094 -0.227 0.000 1.059 49 V CA 0.386 62.323 62.300 -0.604 0.000 1.138 49 V CB 0.553 31.720 31.823 -1.093 0.000 0.940 49 V HN 0.129 nan 8.190 nan 0.000 0.489 50 K N 4.762 125.115 120.400 -0.078 0.000 2.375 50 K HA 0.367 4.685 4.320 -0.003 0.000 0.249 50 K C -0.526 176.078 176.600 0.007 0.000 0.942 50 K CA -0.719 55.554 56.287 -0.023 0.000 0.806 50 K CB 1.744 34.249 32.500 0.008 0.000 1.227 50 K HN 0.884 nan 8.250 nan 0.000 0.430 51 E N 0.194 120.398 120.200 0.007 0.000 2.529 51 E HA 0.044 4.392 4.350 -0.003 0.000 0.259 51 E C 0.545 177.161 176.600 0.028 0.000 0.966 51 E CA 1.443 57.854 56.400 0.019 0.000 0.937 51 E CB 0.073 29.782 29.700 0.014 0.000 0.923 51 E HN 0.775 nan 8.360 nan 0.000 0.468 52 G N 3.942 112.764 108.800 0.037 0.000 2.213 52 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.226 52 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.226 52 G C 0.025 174.965 174.900 0.066 0.000 0.992 52 G CA 0.103 45.227 45.100 0.039 0.000 0.632 52 G HN 0.631 nan 8.290 nan 0.000 0.511 53 D N -0.210 120.250 120.400 0.100 0.000 2.384 53 D HA 0.564 5.203 4.640 -0.003 0.000 0.244 53 D C 0.493 176.905 176.300 0.187 0.000 1.251 53 D CA 0.246 54.347 54.000 0.168 0.000 0.961 53 D CB 1.521 42.501 40.800 0.299 0.000 1.116 53 D HN 0.305 nan 8.370 nan 0.000 0.484 54 V N 0.995 121.053 119.914 0.239 0.000 2.709 54 V HA 0.357 4.475 4.120 -0.003 0.000 0.308 54 V C 0.040 176.308 176.094 0.289 0.000 1.062 54 V CA -0.767 61.655 62.300 0.204 0.000 0.901 54 V CB 1.919 33.810 31.823 0.114 0.000 1.003 54 V HN 0.333 nan 8.190 nan 0.000 0.425 55 I N 3.876 124.583 120.570 0.228 0.000 2.365 55 I HA 0.461 4.630 4.170 -0.003 0.000 0.291 55 I C -0.611 175.549 176.117 0.072 0.000 1.004 55 I CA -0.496 60.939 61.300 0.225 0.000 1.311 55 I CB 1.699 39.733 38.000 0.056 0.000 1.401 55 I HN 0.281 nan 8.210 nan 0.000 0.491 56 V N 5.996 125.988 119.914 0.130 0.000 2.487 56 V HA 0.816 4.934 4.120 -0.003 0.000 0.298 56 V C 0.014 176.136 176.094 0.047 0.000 1.028 56 V CA -0.353 61.963 62.300 0.026 0.000 0.860 56 V CB 1.445 33.288 31.823 0.034 0.000 0.991 56 V HN 0.894 nan 8.190 nan 0.000 0.427 57 A N 3.248 126.015 122.820 -0.089 0.000 2.552 57 A HA 0.992 5.310 4.320 -0.003 0.000 0.288 57 A C 0.350 177.902 177.584 -0.054 0.000 1.193 57 A CA -0.001 52.030 52.037 -0.010 0.000 0.713 57 A CB 1.408 20.410 19.000 0.003 0.000 1.305 57 A HN 0.967 nan 8.150 nan 0.000 0.424 58 G N -0.814 107.988 108.800 0.004 0.000 2.928 58 G HA2 0.478 4.436 3.960 -0.003 0.000 0.163 58 G HA3 0.478 4.436 3.960 -0.003 0.000 0.163 58 G C -0.290 174.569 174.900 -0.068 0.000 1.573 58 G CA -0.286 44.798 45.100 -0.028 0.000 1.084 58 G HN 0.669 nan 8.290 nan 0.000 0.569 59 E N 0.665 120.838 120.200 -0.046 0.000 2.373 59 E HA 0.089 4.437 4.350 -0.003 0.000 0.263 59 E C -0.004 176.565 176.600 -0.051 0.000 1.073 59 E CA -0.316 56.050 56.400 -0.058 0.000 0.894 59 E CB 0.866 30.546 29.700 -0.034 0.000 1.008 59 E HN 0.464 nan 8.360 nan 0.000 0.420 60 N N 1.016 119.683 118.700 -0.055 0.000 2.725 60 N HA -0.253 4.486 4.740 -0.003 0.000 0.251 60 N C -1.003 174.472 175.510 -0.058 0.000 1.031 60 N CA 0.201 53.232 53.050 -0.033 0.000 0.720 60 N CB -1.638 36.832 38.487 -0.028 0.000 0.930 60 N HN 0.439 nan 8.380 nan 0.000 0.543 61 F N 0.379 120.173 119.950 -0.259 0.000 2.529 61 F HA 0.399 4.925 4.527 -0.002 0.000 0.365 61 F C 1.768 177.341 175.800 -0.378 0.000 1.102 61 F CA 1.421 59.219 58.000 -0.337 0.000 1.271 61 F CB 0.412 39.138 39.000 -0.457 0.000 1.120 61 F HN 0.333 nan 8.300 nan 0.000 0.579 62 G N 3.323 111.378 108.800 -1.241 0.000 2.143 62 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.249 62 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.249 62 G C 0.397 175.114 174.900 -0.305 0.000 0.981 62 G CA -0.224 44.286 45.100 -0.984 0.000 0.665 62 G HN 1.070 nan 8.290 nan 0.000 0.528 63 C N 0.493 119.637 119.300 -0.260 0.000 2.641 63 C HA 0.557 5.015 4.460 -0.003 0.000 0.412 63 C C 1.916 176.857 174.990 -0.081 0.000 1.312 63 C CA 2.104 61.055 59.018 -0.111 0.000 1.838 63 C CB -0.409 27.267 27.740 -0.107 0.000 2.682 63 C HN 2.569 nan 8.230 nan 0.000 0.627 64 G N 4.173 112.956 108.800 -0.029 0.000 2.466 64 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.218 64 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.218 64 G C -0.106 174.799 174.900 0.007 0.000 1.237 64 G CA -0.112 44.977 45.100 -0.018 0.000 0.954 64 G HN 1.474 nan 8.290 nan 0.000 0.580 65 S N 0.183 115.884 115.700 0.002 0.000 2.542 65 S HA 0.334 4.802 4.470 -0.003 0.000 0.287 65 S C 1.334 175.953 174.600 0.032 0.000 1.315 65 S CA 0.736 58.944 58.200 0.013 0.000 1.037 65 S CB 0.715 63.918 63.200 0.005 0.000 0.822 65 S HN 1.949 nan 8.310 nan 0.000 0.513 66 S N 2.465 118.181 115.700 0.026 0.000 4.183 66 S HA 0.200 4.668 4.470 -0.003 0.000 0.195 66 S C -0.293 174.320 174.600 0.021 0.000 1.421 66 S CA -0.768 57.449 58.200 0.028 0.000 0.920 66 S CB -0.349 62.862 63.200 0.018 0.000 1.525 66 S HN 0.416 nan 8.310 nan 0.000 0.447 67 R N 1.964 122.484 120.500 0.033 0.000 2.215 67 R HA 0.310 4.648 4.340 -0.003 0.000 0.337 67 R C 0.376 176.687 176.300 0.018 0.000 1.010 67 R CA -0.364 55.751 56.100 0.025 0.000 0.871 67 R CB 0.322 30.641 30.300 0.031 0.000 1.134 67 R HN 0.572 nan 8.270 nan 0.000 0.477 68 E N 1.260 121.457 120.200 -0.006 0.000 2.265 68 E HA -0.197 4.152 4.350 -0.003 0.000 0.196 68 E C 0.970 177.561 176.600 -0.015 0.000 0.996 68 E CA 1.159 57.543 56.400 -0.027 0.000 0.832 68 E CB 0.256 29.937 29.700 -0.031 0.000 0.756 68 E HN 0.447 nan 8.360 nan 0.000 0.491 69 Q N 0.102 119.902 119.800 0.001 0.000 2.167 69 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 69 Q C 2.055 178.078 176.000 0.038 0.000 0.970 69 Q CA 1.389 57.196 55.803 0.007 0.000 0.855 69 Q CB -0.148 28.599 28.738 0.014 0.000 0.911 69 Q HN 0.314 nan 8.270 nan 0.000 0.438 70 A N 0.325 123.183 122.820 0.064 0.000 1.877 70 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 70 A C 2.262 179.948 177.584 0.170 0.000 1.186 70 A CA 1.802 53.912 52.037 0.121 0.000 0.620 70 A CB -1.005 18.101 19.000 0.176 0.000 0.822 70 A HN 0.341 nan 8.150 nan 0.000 0.443 71 V N -2.206 117.762 119.914 0.091 0.000 2.667 71 V HA -0.096 4.023 4.120 -0.003 0.000 0.252 71 V C 2.149 178.277 176.094 0.057 0.000 1.065 71 V CA 1.699 64.008 62.300 0.016 0.000 1.083 71 V CB -0.794 30.883 31.823 -0.242 0.000 0.692 71 V HN 0.472 nan 8.190 nan 0.000 0.468 72 I N 1.098 121.702 120.570 0.056 0.000 2.439 72 I HA -0.064 4.104 4.170 -0.003 0.000 0.251 72 I C 2.898 179.106 176.117 0.152 0.000 1.139 72 I CA 1.306 62.669 61.300 0.106 0.000 1.438 72 I CB -0.534 37.457 38.000 -0.014 0.000 1.085 72 I HN 0.376 nan 8.210 nan 0.000 0.427 73 A N 1.178 124.059 122.820 0.102 0.000 1.898 73 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 73 A C 2.262 179.944 177.584 0.163 0.000 1.181 73 A CA 1.367 53.471 52.037 0.112 0.000 0.620 73 A CB -0.620 18.431 19.000 0.085 0.000 0.819 73 A HN 0.343 nan 8.150 nan 0.000 0.442 74 I N -0.656 120.016 120.570 0.170 0.000 2.193 74 I HA -0.226 3.942 4.170 -0.003 0.000 0.240 74 I C 2.529 178.737 176.117 0.152 0.000 1.084 74 I CA 1.745 63.158 61.300 0.188 0.000 1.365 74 I CB -0.305 37.833 38.000 0.229 0.000 1.064 74 I HN 0.346 nan 8.210 nan 0.000 0.410 75 K N 0.727 121.197 120.400 0.117 0.000 2.074 75 K HA -0.227 4.091 4.320 -0.003 0.000 0.209 75 K C 1.827 178.379 176.600 -0.081 0.000 1.048 75 K CA 1.820 58.115 56.287 0.014 0.000 0.926 75 K CB -0.191 32.303 32.500 -0.011 0.000 0.713 75 K HN 0.231 nan 8.250 nan 0.000 0.444 76 Y N -0.462 119.808 120.300 -0.050 0.000 2.502 76 Y HA -0.021 4.528 4.550 -0.002 0.000 0.295 76 Y C 1.594 177.517 175.900 0.037 0.000 1.193 76 Y CA 0.059 58.096 58.100 -0.105 0.000 1.295 76 Y CB -0.011 38.270 38.460 -0.299 0.000 1.059 76 Y HN 0.161 nan 8.280 nan 0.000 0.514 77 C N -0.846 118.539 119.300 0.143 0.000 2.791 77 C HA 0.405 4.863 4.460 -0.003 0.000 0.270 77 C C 1.886 176.923 174.990 0.078 0.000 1.257 77 C CA 0.772 59.869 59.018 0.132 0.000 1.699 77 C CB -0.827 27.015 27.740 0.169 0.000 1.904 77 C HN 0.799 nan 8.230 nan 0.000 0.603 78 G N 1.179 110.003 108.800 0.040 0.000 2.132 78 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.234 78 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.234 78 G C -0.081 174.836 174.900 0.028 0.000 0.989 78 G CA -0.246 44.861 45.100 0.013 0.000 0.676 78 G HN 0.536 nan 8.290 nan 0.000 0.522 79 I N 0.351 120.954 120.570 0.055 0.000 2.312 79 I HA 0.312 4.480 4.170 -0.003 0.000 0.291 79 I C 1.262 177.405 176.117 0.043 0.000 1.031 79 I CA -0.549 60.800 61.300 0.083 0.000 1.293 79 I CB 1.553 39.644 38.000 0.151 0.000 1.403 79 I HN 0.048 nan 8.210 nan 0.000 0.484 80 K N 5.379 125.798 120.400 0.030 0.000 2.323 80 K HA 0.336 4.655 4.320 -0.003 0.000 0.197 80 K C 0.069 176.672 176.600 0.005 0.000 1.043 80 K CA 0.394 56.683 56.287 0.002 0.000 0.997 80 K CB 0.473 32.971 32.500 -0.004 0.000 0.807 80 K HN 0.712 nan 8.250 nan 0.000 0.497 81 A N -0.527 122.314 122.820 0.035 0.000 2.587 81 A HA 0.667 4.985 4.320 -0.003 0.000 0.293 81 A C -1.607 176.019 177.584 0.070 0.000 1.087 81 A CA -0.746 51.313 52.037 0.037 0.000 0.692 81 A CB 1.884 20.903 19.000 0.032 0.000 1.291 81 A HN -0.115 nan 8.150 nan 0.000 0.407 82 V N 1.882 121.849 119.914 0.088 0.000 2.531 82 V HA 0.457 4.576 4.120 -0.003 0.000 0.301 82 V C -0.672 175.536 176.094 0.191 0.000 1.034 82 V CA -0.186 62.164 62.300 0.084 0.000 0.865 82 V CB 1.523 33.406 31.823 0.100 0.000 0.995 82 V HN 0.704 nan 8.190 nan 0.000 0.424 83 I N 4.184 124.792 120.570 0.064 0.000 2.354 83 I HA 0.837 5.006 4.170 -0.003 0.000 0.292 83 I C 0.272 176.328 176.117 -0.101 0.000 0.989 83 I CA -0.208 61.137 61.300 0.074 0.000 1.188 83 I CB 1.633 39.657 38.000 0.039 0.000 1.342 83 I HN 0.744 nan 8.210 nan 0.000 0.457 84 A N 5.624 128.326 122.820 -0.196 0.000 2.593 84 A HA 0.534 4.852 4.320 -0.003 0.000 0.290 84 A C 0.243 177.652 177.584 -0.292 0.000 1.126 84 A CA -0.722 51.053 52.037 -0.436 0.000 0.695 84 A CB 1.589 19.980 19.000 -1.015 0.000 1.290 84 A HN 0.715 nan 8.150 nan 0.000 0.414 85 K N 0.024 120.290 120.400 -0.224 0.000 2.155 85 K HA 0.061 4.379 4.320 -0.003 0.000 0.203 85 K C 0.375 176.903 176.600 -0.119 0.000 1.052 85 K CA 1.651 57.867 56.287 -0.118 0.000 0.948 85 K CB -0.073 32.380 32.500 -0.078 0.000 0.728 85 K HN 0.842 nan 8.250 nan 0.000 0.448 86 S N -0.744 114.821 115.700 -0.225 0.000 2.565 86 S HA 0.543 5.011 4.470 -0.003 0.000 0.269 86 S C -1.234 173.217 174.600 -0.248 0.000 1.153 86 S CA -1.119 57.006 58.200 -0.126 0.000 0.835 86 S CB 0.892 64.074 63.200 -0.030 0.000 1.122 86 S HN -0.007 nan 8.310 nan 0.000 0.462 87 F N 1.057 121.095 119.950 0.146 0.000 2.532 87 F HA 0.779 5.303 4.527 -0.004 0.000 0.321 87 F C 0.767 176.674 175.800 0.178 0.000 1.089 87 F CA -0.515 57.625 58.000 0.234 0.000 0.926 87 F CB 1.983 41.258 39.000 0.459 0.000 1.168 87 F HN 1.007 nan 8.300 nan 0.000 0.459 88 A N 3.630 126.661 122.820 0.351 0.000 2.511 88 A HA 0.211 4.529 4.320 -0.003 0.000 0.242 88 A C 1.408 179.175 177.584 0.306 0.000 1.069 88 A CA -0.237 51.940 52.037 0.232 0.000 0.763 88 A CB 0.252 19.347 19.000 0.158 0.000 1.001 88 A HN 1.018 nan 8.150 nan 0.000 0.498 89 R N 1.841 122.452 120.500 0.185 0.000 2.094 89 R HA -0.196 4.142 4.340 -0.003 0.000 0.239 89 R C 1.642 178.056 176.300 0.190 0.000 1.137 89 R CA 2.136 58.327 56.100 0.152 0.000 0.943 89 R CB -0.484 29.860 30.300 0.073 0.000 0.850 89 R HN 0.840 nan 8.270 nan 0.000 0.433 90 I N -0.066 120.601 120.570 0.161 0.000 2.226 90 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 90 I C 2.309 178.519 176.117 0.155 0.000 1.100 90 I CA 1.211 62.588 61.300 0.129 0.000 1.374 90 I CB -0.310 37.748 38.000 0.096 0.000 1.057 90 I HN 0.088 nan 8.210 nan 0.000 0.413 91 F N 1.036 121.045 119.950 0.098 0.000 2.095 91 F HA -0.332 4.193 4.527 -0.004 0.000 0.298 91 F C 2.541 178.393 175.800 0.087 0.000 1.104 91 F CA 1.682 59.740 58.000 0.096 0.000 1.232 91 F CB -0.635 38.452 39.000 0.145 0.000 0.987 91 F HN 0.008 nan 8.300 nan 0.000 0.475 92 Y N 1.120 121.506 120.300 0.144 0.000 2.114 92 Y HA -0.318 4.230 4.550 -0.003 0.000 0.282 92 Y C 2.882 178.676 175.900 -0.177 0.000 1.165 92 Y CA 2.482 60.545 58.100 -0.062 0.000 1.148 92 Y CB -0.564 37.914 38.460 0.031 0.000 0.972 92 Y HN 0.081 nan 8.280 nan 0.000 0.504 93 R N 0.122 120.673 120.500 0.085 0.000 2.073 93 R HA -0.189 4.149 4.340 -0.003 0.000 0.234 93 R C 1.930 178.137 176.300 -0.155 0.000 1.134 93 R CA 1.858 57.953 56.100 -0.009 0.000 0.952 93 R CB -0.332 29.990 30.300 0.037 0.000 0.850 93 R HN 0.363 nan 8.270 nan 0.000 0.433 94 N N 0.696 119.281 118.700 -0.193 0.000 2.120 94 N HA -0.153 4.585 4.740 -0.003 0.000 0.188 94 N C 1.620 176.924 175.510 -0.344 0.000 1.024 94 N CA 1.529 54.436 53.050 -0.238 0.000 0.852 94 N CB -0.455 37.893 38.487 -0.231 0.000 1.003 94 N HN 0.341 nan 8.380 nan 0.000 0.424 95 A N 1.813 124.301 122.820 -0.553 0.000 1.865 95 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 95 A C 2.153 179.502 177.584 -0.391 0.000 1.191 95 A CA 1.033 52.734 52.037 -0.560 0.000 0.623 95 A CB -0.562 17.986 19.000 -0.753 0.000 0.826 95 A HN 0.120 nan 8.150 nan 0.000 0.444 96 I N 0.877 121.195 120.570 -0.420 0.000 2.151 96 I HA -0.244 3.924 4.170 -0.003 0.000 0.243 96 I C 1.707 177.696 176.117 -0.212 0.000 1.080 96 I CA 1.542 62.650 61.300 -0.321 0.000 1.339 96 I CB -1.690 36.133 38.000 -0.295 0.000 1.039 96 I HN 0.339 nan 8.210 nan 0.000 0.409 97 N N 0.785 119.374 118.700 -0.186 0.000 2.453 97 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 97 N C 1.625 177.076 175.510 -0.099 0.000 1.041 97 N CA 1.193 54.167 53.050 -0.126 0.000 0.900 97 N CB -0.005 38.420 38.487 -0.103 0.000 0.961 97 N HN 0.482 nan 8.380 nan 0.000 0.443 98 V N -4.604 115.238 119.914 -0.121 0.000 3.578 98 V HA 0.537 4.655 4.120 -0.003 0.000 0.290 98 V C 1.173 177.216 176.094 -0.085 0.000 1.376 98 V CA 0.327 62.580 62.300 -0.080 0.000 1.083 98 V CB 0.019 31.803 31.823 -0.066 0.000 0.911 98 V HN 0.172 nan 8.190 nan 0.000 0.433 99 G N 0.717 109.449 108.800 -0.112 0.000 2.132 99 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.234 99 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.234 99 G C -0.353 174.477 174.900 -0.117 0.000 0.989 99 G CA 0.244 45.282 45.100 -0.104 0.000 0.676 99 G HN 0.766 nan 8.290 nan 0.000 0.522 100 L N 1.593 122.726 121.223 -0.150 0.000 2.265 100 L HA 0.701 5.040 4.340 -0.003 0.000 0.288 100 L C 0.479 177.234 176.870 -0.192 0.000 1.058 100 L CA -1.034 53.724 54.840 -0.138 0.000 0.809 100 L CB 0.684 42.663 42.059 -0.134 0.000 1.179 100 L HN 0.164 nan 8.230 nan 0.000 0.429 101 I N 7.946 128.433 120.570 -0.138 0.000 2.379 101 I HA 0.262 4.430 4.170 -0.003 0.000 0.290 101 I C -2.037 173.972 176.117 -0.181 0.000 1.063 101 I CA -1.564 59.638 61.300 -0.162 0.000 1.351 101 I CB 0.693 38.642 38.000 -0.085 0.000 1.410 101 I HN 0.533 nan 8.210 nan 0.000 0.505 102 P HA 0.432 nan 4.420 nan 0.000 0.297 102 P C -0.680 176.556 177.300 -0.106 0.000 1.331 102 P CA -0.231 62.551 63.100 -0.531 0.000 0.803 102 P CB 0.816 31.774 31.700 -1.238 0.000 0.929 103 I N 4.253 124.953 120.570 0.217 0.000 2.433 103 I HA 0.405 4.574 4.170 -0.003 0.000 0.292 103 I C 0.190 176.557 176.117 0.417 0.000 1.001 103 I CA -0.857 60.599 61.300 0.260 0.000 1.119 103 I CB 1.653 39.742 38.000 0.149 0.000 1.289 103 I HN 0.105 nan 8.210 nan 0.000 0.438 104 I N 5.669 126.431 120.570 0.321 0.000 2.353 104 I HA 0.722 4.890 4.170 -0.003 0.000 0.293 104 I C 0.164 176.349 176.117 0.113 0.000 0.992 104 I CA -0.050 61.389 61.300 0.233 0.000 1.268 104 I CB 1.489 39.619 38.000 0.217 0.000 1.387 104 I HN 0.708 nan 8.210 nan 0.000 0.478 105 A N 4.851 127.705 122.820 0.057 0.000 2.566 105 A HA 0.400 4.719 4.320 -0.003 0.000 0.290 105 A C -1.198 176.388 177.584 0.004 0.000 1.071 105 A CA -0.733 51.323 52.037 0.031 0.000 0.658 105 A CB 1.231 20.251 19.000 0.034 0.000 1.285 105 A HN 0.596 nan 8.150 nan 0.000 0.427 106 N N 1.271 119.973 118.700 0.003 0.000 2.508 106 N HA 0.150 4.888 4.740 -0.003 0.000 0.253 106 N C 1.177 176.681 175.510 -0.010 0.000 1.145 106 N CA 0.658 53.704 53.050 -0.006 0.000 0.973 106 N CB 0.422 38.907 38.487 -0.002 0.000 1.305 106 N HN 0.704 nan 8.380 nan 0.000 0.506 107 T N -0.957 113.585 114.554 -0.020 0.000 3.155 107 T HA -0.043 4.306 4.350 -0.003 0.000 0.264 107 T C 0.773 175.463 174.700 -0.016 0.000 1.160 107 T CA 0.438 62.526 62.100 -0.021 0.000 1.075 107 T CB 0.028 68.876 68.868 -0.034 0.000 0.921 107 T HN 0.217 nan 8.240 nan 0.000 0.533 108 D N 1.676 122.067 120.400 -0.014 0.000 2.310 108 D HA -0.047 4.591 4.640 -0.003 0.000 0.212 108 D C 1.968 178.261 176.300 -0.012 0.000 0.965 108 D CA 0.634 54.626 54.000 -0.012 0.000 0.879 108 D CB -0.049 40.745 40.800 -0.010 0.000 0.921 108 D HN 0.492 nan 8.370 nan 0.000 0.510 109 E N -0.020 120.174 120.200 -0.010 0.000 2.482 109 E HA 0.059 4.407 4.350 -0.003 0.000 0.196 109 E C 0.686 177.279 176.600 -0.012 0.000 1.047 109 E CA 0.179 56.574 56.400 -0.009 0.000 0.869 109 E CB 0.775 30.471 29.700 -0.005 0.000 0.836 109 E HN 0.391 nan 8.360 nan 0.000 0.520 110 I N 1.602 122.164 120.570 -0.014 0.000 2.404 110 I HA 0.205 4.373 4.170 -0.003 0.000 0.293 110 I C 0.267 176.368 176.117 -0.026 0.000 0.992 110 I CA -0.812 60.477 61.300 -0.018 0.000 1.149 110 I CB 1.412 39.404 38.000 -0.014 0.000 1.315 110 I HN -0.391 nan 8.210 nan 0.000 0.446 111 K N 3.148 123.528 120.400 -0.033 0.000 2.221 111 K HA 0.334 4.653 4.320 -0.003 0.000 0.243 111 K C -0.996 175.567 176.600 -0.062 0.000 0.968 111 K CA -0.947 55.313 56.287 -0.043 0.000 0.846 111 K CB 1.644 34.121 32.500 -0.038 0.000 1.141 111 K HN 0.511 nan 8.250 nan 0.000 0.434 112 D N -0.408 119.945 120.400 -0.078 0.000 2.488 112 D HA 0.196 4.834 4.640 -0.003 0.000 0.238 112 D C 1.066 177.302 176.300 -0.107 0.000 1.138 112 D CA 2.062 55.998 54.000 -0.108 0.000 0.873 112 D CB 0.333 41.062 40.800 -0.119 0.000 1.183 112 D HN 0.675 nan 8.370 nan 0.000 0.458 113 G N 2.897 111.605 108.800 -0.154 0.000 2.199 113 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.254 113 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.254 113 G C 0.171 175.008 174.900 -0.106 0.000 0.982 113 G CA 0.176 45.191 45.100 -0.142 0.000 0.632 113 G HN 0.634 nan 8.290 nan 0.000 0.529 114 D N 0.572 120.919 120.400 -0.087 0.000 2.382 114 D HA 0.378 5.016 4.640 -0.003 0.000 0.240 114 D C 0.927 177.191 176.300 -0.059 0.000 1.146 114 D CA 0.040 54.005 54.000 -0.059 0.000 0.897 114 D CB 0.597 41.371 40.800 -0.043 0.000 1.197 114 D HN 0.095 nan 8.370 nan 0.000 0.432 115 I N 2.291 122.837 120.570 -0.040 0.000 2.304 115 I HA 0.125 4.294 4.170 -0.003 0.000 0.291 115 I C 0.292 176.398 176.117 -0.018 0.000 1.018 115 I CA -0.680 60.602 61.300 -0.030 0.000 1.260 115 I CB 0.624 38.610 38.000 -0.023 0.000 1.390 115 I HN 0.037 nan 8.210 nan 0.000 0.475 116 V N 3.342 123.250 119.914 -0.010 0.000 2.581 116 V HA 0.638 4.756 4.120 -0.003 0.000 0.303 116 V C -0.340 175.758 176.094 0.007 0.000 1.041 116 V CA -0.703 61.597 62.300 -0.000 0.000 0.907 116 V CB 2.295 34.122 31.823 0.005 0.000 0.994 116 V HN 0.820 nan 8.190 nan 0.000 0.442 117 E N 3.479 123.683 120.200 0.007 0.000 2.186 117 E HA 0.525 4.873 4.350 -0.003 0.000 0.255 117 E C -1.228 175.380 176.600 0.013 0.000 0.881 117 E CA -0.671 55.734 56.400 0.009 0.000 0.752 117 E CB 1.499 31.203 29.700 0.006 0.000 1.176 117 E HN 0.830 nan 8.360 nan 0.000 0.421 118 I N 3.675 124.255 120.570 0.017 0.000 2.312 118 I HA 0.136 4.304 4.170 -0.003 0.000 0.291 118 I C 0.013 176.139 176.117 0.016 0.000 1.031 118 I CA -0.331 60.980 61.300 0.020 0.000 1.293 118 I CB 0.808 38.824 38.000 0.025 0.000 1.403 118 I HN 0.392 nan 8.210 nan 0.000 0.484 119 D N 7.481 127.891 120.400 0.015 0.000 2.443 119 D HA 0.212 4.850 4.640 -0.003 0.000 0.221 119 D C 0.909 177.217 176.300 0.015 0.000 1.097 119 D CA -0.287 53.721 54.000 0.013 0.000 0.865 119 D CB 1.275 42.082 40.800 0.011 0.000 1.034 119 D HN 0.472 nan 8.370 nan 0.000 0.511 120 L N 2.439 123.669 121.223 0.013 0.000 2.201 120 L HA -0.105 4.233 4.340 -0.003 0.000 0.212 120 L C 1.540 178.418 176.870 0.013 0.000 1.105 120 L CA 0.697 55.545 54.840 0.013 0.000 0.775 120 L CB -0.012 42.052 42.059 0.008 0.000 0.913 120 L HN 0.308 nan 8.230 nan 0.000 0.440 121 D N 0.324 120.731 120.400 0.011 0.000 2.162 121 D HA -0.094 4.544 4.640 -0.003 0.000 0.203 121 D C 2.025 178.332 176.300 0.012 0.000 0.967 121 D CA 1.073 55.079 54.000 0.011 0.000 0.840 121 D CB 0.140 40.945 40.800 0.009 0.000 0.972 121 D HN 0.312 nan 8.370 nan 0.000 0.482 122 K N 0.437 120.844 120.400 0.012 0.000 2.361 122 K HA 0.051 4.370 4.320 -0.003 0.000 0.196 122 K C -0.086 176.524 176.600 0.016 0.000 1.039 122 K CA 0.031 56.326 56.287 0.013 0.000 1.001 122 K CB 0.593 33.099 32.500 0.011 0.000 0.795 122 K HN 0.041 nan 8.250 nan 0.000 0.495 123 E N 1.340 121.552 120.200 0.019 0.000 2.271 123 E HA -0.195 4.153 4.350 -0.003 0.000 0.223 123 E C -1.132 175.482 176.600 0.023 0.000 1.223 123 E CA 0.597 57.012 56.400 0.024 0.000 0.704 123 E CB -1.215 28.501 29.700 0.026 0.000 1.194 123 E HN 0.416 nan 8.360 nan 0.000 0.375 124 E N -0.126 120.087 120.200 0.021 0.000 2.393 124 E HA 0.636 4.984 4.350 -0.003 0.000 0.273 124 E C -0.384 176.227 176.600 0.019 0.000 0.918 124 E CA -0.909 55.502 56.400 0.018 0.000 0.773 124 E CB 1.986 31.694 29.700 0.014 0.000 1.275 124 E HN 0.055 nan 8.360 nan 0.000 0.451 125 I N 1.857 122.437 120.570 0.017 0.000 2.410 125 I HA 0.244 4.413 4.170 -0.003 0.000 0.286 125 I C -0.803 175.320 176.117 0.010 0.000 1.009 125 I CA -0.948 60.362 61.300 0.016 0.000 1.111 125 I CB 1.755 39.767 38.000 0.019 0.000 1.262 125 I HN 0.164 nan 8.210 nan 0.000 0.443 126 V N 7.379 127.298 119.914 0.008 0.000 2.406 126 V HA 0.313 4.431 4.120 -0.003 0.000 0.272 126 V C 0.400 176.495 176.094 0.001 0.000 1.043 126 V CA -0.297 62.006 62.300 0.004 0.000 0.915 126 V CB 1.344 33.169 31.823 0.003 0.000 0.988 126 V HN 0.486 nan 8.190 nan 0.000 0.466 127 I N 5.294 125.863 120.570 -0.001 0.000 2.257 127 I HA 0.105 4.273 4.170 -0.003 0.000 0.290 127 I C 1.873 177.985 176.117 -0.007 0.000 1.137 127 I CA -0.114 61.182 61.300 -0.006 0.000 1.255 127 I CB 0.781 38.776 38.000 -0.008 0.000 1.485 127 I HN 0.861 nan 8.210 nan 0.000 0.534 128 T N 1.183 115.733 114.554 -0.007 0.000 2.653 128 T HA -0.266 4.082 4.350 -0.003 0.000 0.268 128 T C 1.529 176.223 174.700 -0.009 0.000 1.035 128 T CA 1.996 64.091 62.100 -0.007 0.000 1.154 128 T CB -0.396 68.468 68.868 -0.007 0.000 0.862 128 T HN 0.655 nan 8.240 nan 0.000 0.441 129 N N 0.908 119.600 118.700 -0.013 0.000 2.521 129 N HA -0.035 4.703 4.740 -0.003 0.000 0.188 129 N C 1.085 176.587 175.510 -0.013 0.000 1.146 129 N CA 0.370 53.412 53.050 -0.014 0.000 0.893 129 N CB -0.008 38.468 38.487 -0.019 0.000 0.975 129 N HN 0.355 nan 8.380 nan 0.000 0.451 130 K N 0.508 120.901 120.400 -0.012 0.000 2.413 130 K HA 0.130 4.448 4.320 -0.003 0.000 0.204 130 K C -0.190 176.405 176.600 -0.008 0.000 1.041 130 K CA -0.396 55.885 56.287 -0.011 0.000 1.082 130 K CB 0.091 32.584 32.500 -0.012 0.000 0.871 130 K HN 0.006 nan 8.250 nan 0.000 0.535 131 N N 2.428 121.124 118.700 -0.007 0.000 2.705 131 N HA -0.217 4.521 4.740 -0.003 0.000 0.255 131 N C -0.731 174.776 175.510 -0.004 0.000 1.008 131 N CA 1.292 54.339 53.050 -0.005 0.000 0.742 131 N CB -0.978 37.506 38.487 -0.005 0.000 0.906 131 N HN 0.553 nan 8.380 nan 0.000 0.541 132 K N -2.748 117.650 120.400 -0.003 0.000 2.556 132 K HA 0.645 4.963 4.320 -0.003 0.000 0.274 132 K C -1.192 175.408 176.600 -0.000 0.000 0.966 132 K CA -0.869 55.417 56.287 -0.002 0.000 0.865 132 K CB 1.567 34.065 32.500 -0.003 0.000 1.444 132 K HN -0.132 nan 8.250 nan 0.000 0.433 133 T N 2.105 116.659 114.554 0.001 0.000 2.886 133 T HA 0.557 4.905 4.350 -0.003 0.000 0.292 133 T C -0.441 174.262 174.700 0.005 0.000 1.012 133 T CA -0.853 61.249 62.100 0.004 0.000 0.982 133 T CB 0.745 69.615 68.868 0.005 0.000 1.018 133 T HN 0.646 nan 8.240 nan 0.000 0.451 134 I N -0.858 119.716 120.570 0.007 0.000 2.740 134 I HA 0.687 4.855 4.170 -0.003 0.000 0.303 134 I C -0.512 175.613 176.117 0.014 0.000 1.044 134 I CA -1.280 60.025 61.300 0.009 0.000 1.064 134 I CB 1.870 39.875 38.000 0.008 0.000 1.249 134 I HN 0.284 nan 8.210 nan 0.000 0.433 135 K N 2.824 123.233 120.400 0.015 0.000 2.202 135 K HA 0.539 4.857 4.320 -0.003 0.000 0.264 135 K C -0.480 176.136 176.600 0.026 0.000 1.010 135 K CA -0.409 55.889 56.287 0.019 0.000 0.940 135 K CB 1.248 33.759 32.500 0.018 0.000 0.983 135 K HN 0.899 nan 8.250 nan 0.000 0.475 136 C N -0.987 118.333 119.300 0.034 0.000 3.236 136 C HA 0.588 5.046 4.460 -0.003 0.000 0.312 136 C C -0.993 174.030 174.990 0.054 0.000 1.374 136 C CA -0.982 58.065 59.018 0.048 0.000 1.455 136 C CB 1.326 29.099 27.740 0.054 0.000 1.834 136 C HN 0.968 nan 8.230 nan 0.000 0.460 137 E N 0.989 121.235 120.200 0.076 0.000 2.191 137 E HA 0.596 4.944 4.350 -0.003 0.000 0.263 137 E C -0.160 176.500 176.600 0.100 0.000 0.881 137 E CA -0.009 56.437 56.400 0.078 0.000 0.757 137 E CB 1.685 31.433 29.700 0.080 0.000 1.147 137 E HN 0.968 nan 8.360 nan 0.000 0.414 138 T N 1.450 116.050 114.554 0.077 0.000 2.936 138 T HA 0.569 4.917 4.350 -0.003 0.000 0.282 138 T C -2.425 172.324 174.700 0.081 0.000 1.003 138 T CA -2.078 60.065 62.100 0.072 0.000 1.005 138 T CB 1.310 70.203 68.868 0.041 0.000 1.097 138 T HN 0.225 nan 8.240 nan 0.000 0.532 139 P HA 0.340 nan 4.420 nan 0.000 0.269 139 P C -0.305 177.025 177.300 0.050 0.000 1.209 139 P CA -0.429 62.726 63.100 0.092 0.000 0.776 139 P CB 0.463 32.179 31.700 0.027 0.000 0.876 140 K N 0.963 121.394 120.400 0.053 0.000 2.261 140 K HA 0.616 4.934 4.320 -0.003 0.000 0.242 140 K C 0.903 177.514 176.600 0.017 0.000 1.083 140 K CA -0.302 56.003 56.287 0.029 0.000 0.880 140 K CB 0.562 33.079 32.500 0.028 0.000 1.353 140 K HN 0.668 nan 8.250 nan 0.000 0.486 141 G N 1.043 109.850 108.800 0.011 0.000 2.627 141 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.312 141 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.312 141 G C 0.860 175.751 174.900 -0.015 0.000 1.299 141 G CA 0.828 45.930 45.100 0.003 0.000 0.989 141 G HN 0.496 nan 8.290 nan 0.000 0.547 142 L N 0.813 122.016 121.223 -0.032 0.000 2.013 142 L HA -0.010 4.328 4.340 -0.003 0.000 0.212 142 L C 2.728 179.515 176.870 -0.139 0.000 1.073 142 L CA 3.188 57.973 54.840 -0.092 0.000 0.753 142 L CB -0.955 41.043 42.059 -0.102 0.000 0.890 142 L HN 0.754 nan 8.230 nan 0.000 0.432 143 E N -0.852 119.298 120.200 -0.082 0.000 2.118 143 E HA -0.286 4.062 4.350 -0.003 0.000 0.195 143 E C 2.328 178.875 176.600 -0.089 0.000 0.992 143 E CA 1.459 57.809 56.400 -0.085 0.000 0.804 143 E CB -0.223 29.481 29.700 0.007 0.000 0.741 143 E HN 0.446 nan 8.360 nan 0.000 0.458 144 R N 1.072 121.543 120.500 -0.048 0.000 2.081 144 R HA -0.170 4.169 4.340 -0.003 0.000 0.235 144 R C 1.860 178.139 176.300 -0.034 0.000 1.131 144 R CA 1.572 57.651 56.100 -0.034 0.000 0.960 144 R CB 0.054 30.350 30.300 -0.007 0.000 0.856 144 R HN 0.185 nan 8.270 nan 0.000 0.436 145 E N 0.317 120.496 120.200 -0.035 0.000 2.051 145 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 145 E C 2.092 178.692 176.600 -0.001 0.000 0.991 145 E CA 1.535 57.944 56.400 0.014 0.000 0.799 145 E CB -0.141 29.598 29.700 0.066 0.000 0.748 145 E HN 0.407 nan 8.360 nan 0.000 0.449 146 I N 1.195 121.660 120.570 -0.175 0.000 2.163 146 I HA -0.300 3.868 4.170 -0.003 0.000 0.243 146 I C 2.442 178.517 176.117 -0.070 0.000 1.085 146 I CA 1.054 62.239 61.300 -0.191 0.000 1.347 146 I CB -0.252 37.558 38.000 -0.316 0.000 1.044 146 I HN 0.120 nan 8.210 nan 0.000 0.408 147 L N 0.488 121.657 121.223 -0.089 0.000 2.017 147 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 147 L C 2.885 179.733 176.870 -0.035 0.000 1.073 147 L CA 1.441 56.235 54.840 -0.077 0.000 0.745 147 L CB -0.741 41.262 42.059 -0.094 0.000 0.894 147 L HN 0.257 nan 8.230 nan 0.000 0.432 148 A N -0.044 122.769 122.820 -0.013 0.000 1.940 148 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 148 A C 2.360 179.957 177.584 0.021 0.000 1.176 148 A CA 1.852 53.893 52.037 0.007 0.000 0.631 148 A CB -0.628 18.386 19.000 0.022 0.000 0.814 148 A HN 0.441 nan 8.150 nan 0.000 0.446 149 A N -2.152 120.697 122.820 0.049 0.000 2.208 149 A HA 0.401 4.719 4.320 -0.003 0.000 0.209 149 A C 1.824 179.426 177.584 0.030 0.000 1.161 149 A CA 1.259 53.333 52.037 0.061 0.000 0.782 149 A CB -0.812 18.272 19.000 0.140 0.000 0.816 149 A HN 1.938 nan 8.150 nan 0.000 0.477 150 G N -2.752 106.051 108.800 0.005 0.000 2.141 150 G HA2 0.329 4.287 3.960 -0.003 0.000 0.242 150 G HA3 0.329 4.287 3.960 -0.003 0.000 0.242 150 G C 0.966 175.853 174.900 -0.022 0.000 0.982 150 G CA 0.330 45.420 45.100 -0.017 0.000 0.662 150 G HN 2.372 nan 8.290 nan 0.000 0.527 151 G N -2.225 106.566 108.800 -0.015 0.000 2.339 151 G HA2 0.362 4.320 3.960 -0.003 0.000 0.381 151 G HA3 0.362 4.320 3.960 -0.003 0.000 0.381 151 G C 0.311 175.221 174.900 0.017 0.000 1.400 151 G CA -0.068 45.018 45.100 -0.023 0.000 1.002 151 G HN 1.382 nan 8.290 nan 0.000 0.633 152 L N 0.878 122.100 121.223 -0.002 0.000 2.042 152 L HA 0.007 4.346 4.340 -0.003 0.000 0.210 152 L C 3.031 179.962 176.870 0.102 0.000 1.076 152 L CA 2.912 57.775 54.840 0.039 0.000 0.749 152 L CB -0.749 41.309 42.059 -0.002 0.000 0.893 152 L HN 0.705 nan 8.230 nan 0.000 0.432 153 V N 0.359 120.306 119.914 0.055 0.000 2.231 153 V HA -0.359 3.760 4.120 -0.003 0.000 0.248 153 V C 2.434 178.561 176.094 0.055 0.000 1.054 153 V CA 2.140 64.469 62.300 0.048 0.000 1.015 153 V CB -0.967 30.872 31.823 0.027 0.000 0.638 153 V HN 0.524 nan 8.190 nan 0.000 0.444 154 N N -0.672 118.060 118.700 0.054 0.000 2.104 154 N HA -0.224 4.515 4.740 -0.003 0.000 0.190 154 N C 1.745 177.290 175.510 0.058 0.000 1.024 154 N CA 1.988 55.064 53.050 0.043 0.000 0.853 154 N CB -0.668 37.841 38.487 0.037 0.000 1.008 154 N HN 0.671 nan 8.380 nan 0.000 0.424 155 Y N 1.702 121.992 120.300 -0.018 0.000 2.114 155 Y HA -0.158 4.390 4.550 -0.003 0.000 0.282 155 Y C 2.183 178.076 175.900 -0.012 0.000 1.165 155 Y CA 1.521 59.612 58.100 -0.016 0.000 1.148 155 Y CB -0.474 37.974 38.460 -0.019 0.000 0.972 155 Y HN 0.005 nan 8.280 nan 0.000 0.504 156 L N 0.618 121.859 121.223 0.030 0.000 2.093 156 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 156 L C 2.498 179.311 176.870 -0.095 0.000 1.085 156 L CA 1.980 56.788 54.840 -0.053 0.000 0.755 156 L CB -0.633 41.458 42.059 0.052 0.000 0.904 156 L HN 0.309 nan 8.230 nan 0.000 0.435 157 K N 0.083 120.449 120.400 -0.057 0.000 2.296 157 K HA -0.117 4.201 4.320 -0.003 0.000 0.200 157 K C 1.827 178.379 176.600 -0.080 0.000 1.048 157 K CA 0.867 57.122 56.287 -0.053 0.000 0.966 157 K CB -0.053 32.432 32.500 -0.025 0.000 0.754 157 K HN 0.191 nan 8.250 nan 0.000 0.466 158 K N 0.805 121.134 120.400 -0.118 0.000 2.228 158 K HA -0.000 4.318 4.320 -0.003 0.000 0.202 158 K C 2.247 178.745 176.600 -0.171 0.000 1.051 158 K CA 0.585 56.795 56.287 -0.128 0.000 0.960 158 K CB 0.046 32.468 32.500 -0.130 0.000 0.743 158 K HN 0.138 nan 8.250 nan 0.000 0.458 159 R N 1.433 121.782 120.500 -0.251 0.000 2.090 159 R HA -0.069 4.270 4.340 -0.003 0.000 0.228 159 R C 1.731 177.953 176.300 -0.130 0.000 1.110 159 R CA 1.351 57.307 56.100 -0.240 0.000 0.973 159 R CB 0.203 30.310 30.300 -0.321 0.000 0.869 159 R HN 0.026 nan 8.270 nan 0.000 0.440 160 K N 0.269 120.607 120.400 -0.102 0.000 2.031 160 K HA -0.129 4.190 4.320 -0.003 0.000 0.205 160 K C 2.022 178.590 176.600 -0.053 0.000 1.049 160 K CA 0.981 57.230 56.287 -0.063 0.000 0.939 160 K CB -0.271 32.201 32.500 -0.046 0.000 0.717 160 K HN 0.057 nan 8.250 nan 0.000 0.438 161 L N 2.057 123.246 121.223 -0.057 0.000 2.013 161 L HA -0.207 4.132 4.340 -0.003 0.000 0.212 161 L C 1.917 178.761 176.870 -0.043 0.000 1.073 161 L CA 1.676 56.490 54.840 -0.044 0.000 0.753 161 L CB -0.377 41.655 42.059 -0.044 0.000 0.890 161 L HN 0.164 nan 8.230 nan 0.000 0.432 162 I N -0.900 119.637 120.570 -0.055 0.000 2.179 162 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 162 I C 2.457 178.551 176.117 -0.038 0.000 1.088 162 I CA 1.038 62.310 61.300 -0.047 0.000 1.357 162 I CB -0.518 37.447 38.000 -0.059 0.000 1.051 162 I HN 0.379 nan 8.210 nan 0.000 0.409 163 Q N 0.059 119.834 119.800 -0.041 0.000 2.226 163 Q HA -0.175 4.163 4.340 -0.003 0.000 0.204 163 Q C 2.349 178.334 176.000 -0.024 0.000 0.975 163 Q CA 1.577 57.361 55.803 -0.031 0.000 0.866 163 Q CB -0.496 28.223 28.738 -0.033 0.000 0.915 163 Q HN 0.453 nan 8.270 nan 0.000 0.440 164 S N 1.614 117.299 115.700 -0.026 0.000 2.343 164 S HA -0.166 4.302 4.470 -0.003 0.000 0.219 164 S C 1.658 176.248 174.600 -0.017 0.000 1.033 164 S CA 1.662 59.850 58.200 -0.020 0.000 1.014 164 S CB -0.057 63.131 63.200 -0.020 0.000 0.915 164 S HN 0.524 nan 8.310 nan 0.000 0.435 165 K N 0.589 120.978 120.400 -0.018 0.000 2.589 165 K HA 0.095 4.413 4.320 -0.003 0.000 0.192 165 K C 1.770 178.362 176.600 -0.014 0.000 1.029 165 K CA 0.628 56.906 56.287 -0.015 0.000 1.031 165 K CB -0.025 32.466 32.500 -0.015 0.000 0.821 165 K HN 0.312 nan 8.250 nan 0.000 0.502 166 K N 0.762 121.153 120.400 -0.015 0.000 2.262 166 K HA 0.043 4.362 4.320 -0.003 0.000 0.200 166 K C 0.277 176.871 176.600 -0.010 0.000 1.049 166 K CA 0.749 57.029 56.287 -0.013 0.000 0.979 166 K CB 0.282 32.773 32.500 -0.015 0.000 0.773 166 K HN 0.396 nan 8.250 nan 0.000 0.474 167 G N 0.000 108.794 108.800 -0.010 0.000 5.446 167 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 167 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925