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 1t5y_1_A DATA FIRST_RESID 2 DATA SEQUENCE RPLTEEETRV XFEKIAKYIG ENLQLLVDRP DGTYCFRLHN DRVYYVSEKI DATA SEQUENCE XKLAANISGD KLVSLGTCFG KFTKTHKFRL HVTALDYLAP YAKYKVWIKP DATA SEQUENCE GAEQSFLYGN HVLKSGLGRI TENTSQYQGV VVYSXADIPL GFGVAAKSTQ DATA SEQUENCE DCRKVDPXAI VVFHQADIG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.353 176.300 0.089 0.000 0.893 2 R CA 0.000 56.146 56.100 0.077 0.000 0.921 2 R CB 0.000 30.338 30.300 0.064 0.000 0.687 3 P HA 0.087 nan 4.420 nan 0.000 0.270 3 P C -0.641 176.709 177.300 0.084 0.000 1.223 3 P CA -0.394 62.752 63.100 0.077 0.000 0.785 3 P CB 0.422 32.153 31.700 0.051 0.000 0.923 4 L N 0.889 122.174 121.223 0.103 0.000 2.439 4 L HA 0.248 4.588 4.340 -0.000 0.000 0.261 4 L C 1.068 177.963 176.870 0.041 0.000 1.153 4 L CA 0.613 55.504 54.840 0.085 0.000 0.808 4 L CB 0.009 42.143 42.059 0.126 0.000 1.126 4 L HN 0.300 nan 8.230 nan 0.000 0.460 5 T N 0.369 114.924 114.554 0.002 0.000 2.868 5 T HA 0.068 4.418 4.350 -0.000 0.000 0.292 5 T C 1.189 175.889 174.700 -0.000 0.000 1.028 5 T CA -0.357 61.737 62.100 -0.010 0.000 1.059 5 T CB 0.639 69.486 68.868 -0.036 0.000 0.991 5 T HN 0.615 nan 8.240 nan 0.000 0.531 6 E N 0.776 120.972 120.200 -0.008 0.000 2.118 6 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 6 E C 1.930 178.523 176.600 -0.012 0.000 0.992 6 E CA 1.149 57.543 56.400 -0.009 0.000 0.804 6 E CB 0.068 29.756 29.700 -0.021 0.000 0.741 6 E HN 0.599 nan 8.360 nan 0.000 0.458 7 E N 1.189 121.372 120.200 -0.028 0.000 2.152 7 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 7 E C 1.491 178.113 176.600 0.036 0.000 0.983 7 E CA 1.179 57.556 56.400 -0.038 0.000 0.818 7 E CB 0.094 29.722 29.700 -0.119 0.000 0.758 7 E HN 0.284 nan 8.360 nan 0.000 0.467 8 E N -0.607 119.617 120.200 0.040 0.000 2.072 8 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 8 E C 1.956 178.667 176.600 0.185 0.000 0.982 8 E CA 1.523 57.962 56.400 0.065 0.000 0.803 8 E CB -0.082 29.465 29.700 -0.254 0.000 0.755 8 E HN 0.241 nan 8.360 nan 0.000 0.453 9 T N 1.089 115.704 114.554 0.101 0.000 2.720 9 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 9 T C 1.823 176.579 174.700 0.093 0.000 1.037 9 T CA 1.436 63.586 62.100 0.083 0.000 1.144 9 T CB -0.187 68.719 68.868 0.063 0.000 0.864 9 T HN 0.141 nan 8.240 nan 0.000 0.444 10 R N 0.869 121.411 120.500 0.071 0.000 2.073 10 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 10 R C 1.032 177.415 176.300 0.137 0.000 1.134 10 R CA 0.853 56.992 56.100 0.064 0.000 0.952 10 R CB -0.688 29.623 30.300 0.018 0.000 0.850 10 R HN 0.210 nan 8.270 nan 0.000 0.433 14 E N 0.804 121.156 120.200 0.254 0.000 2.110 14 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 14 E C 1.682 178.324 176.600 0.071 0.000 0.988 14 E CA 1.609 58.117 56.400 0.180 0.000 0.804 14 E CB 0.019 29.809 29.700 0.150 0.000 0.745 14 E HN 0.171 nan 8.360 nan 0.000 0.458 15 K N 1.104 121.535 120.400 0.051 0.000 2.031 15 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 15 K C 1.733 178.372 176.600 0.064 0.000 1.049 15 K CA 1.128 57.464 56.287 0.082 0.000 0.939 15 K CB -0.255 32.354 32.500 0.182 0.000 0.717 15 K HN 0.074 nan 8.250 nan 0.000 0.438 16 I N 0.679 121.214 120.570 -0.058 0.000 2.394 16 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 16 I C 2.093 178.168 176.117 -0.070 0.000 1.136 16 I CA 1.031 62.281 61.300 -0.083 0.000 1.425 16 I CB -0.319 37.550 38.000 -0.219 0.000 1.079 16 I HN 0.251 nan 8.210 nan 0.000 0.425 17 A N 0.572 123.301 122.820 -0.153 0.000 2.070 17 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 17 A C 2.195 179.760 177.584 -0.032 0.000 1.159 17 A CA 1.285 53.250 52.037 -0.121 0.000 0.656 17 A CB -0.397 18.551 19.000 -0.086 0.000 0.800 17 A HN 0.333 nan 8.150 nan 0.000 0.453 18 K N -1.947 118.426 120.400 -0.046 0.000 2.362 18 K HA -0.087 4.233 4.320 -0.000 0.000 0.200 18 K C 0.878 177.271 176.600 -0.345 0.000 1.046 18 K CA 1.278 57.456 56.287 -0.182 0.000 0.952 18 K CB -0.135 32.202 32.500 -0.272 0.000 0.753 18 K HN 0.734 nan 8.250 nan 0.000 0.466 19 Y N -0.677 119.622 120.300 -0.001 0.000 2.589 19 Y HA 0.183 4.733 4.550 -0.000 0.000 0.271 19 Y C 1.562 177.503 175.900 0.068 0.000 1.107 19 Y CA -0.207 57.919 58.100 0.044 0.000 1.273 19 Y CB 0.587 39.035 38.460 -0.020 0.000 1.266 19 Y HN -0.053 nan 8.280 nan 0.000 0.504 20 I N -3.369 117.293 120.570 0.154 0.000 3.966 20 I HA 0.642 4.812 4.170 -0.000 0.000 0.324 20 I C 1.137 177.278 176.117 0.040 0.000 1.517 20 I CA 0.160 61.525 61.300 0.108 0.000 1.117 20 I CB 0.055 38.127 38.000 0.119 0.000 1.190 20 I HN 0.174 nan 8.210 nan 0.000 0.466 21 G N 3.668 112.489 108.800 0.035 0.000 2.665 21 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.326 21 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.326 21 G C 0.450 175.340 174.900 -0.016 0.000 1.231 21 G CA 0.947 46.065 45.100 0.029 0.000 0.992 21 G HN 0.809 nan 8.290 nan 0.000 0.549 22 E N 1.131 121.337 120.200 0.009 0.000 2.939 22 E HA 0.322 4.672 4.350 -0.000 0.000 0.215 22 E C 0.460 177.048 176.600 -0.020 0.000 1.025 22 E CA -0.038 56.371 56.400 0.015 0.000 1.259 22 E CB -0.263 29.496 29.700 0.100 0.000 1.228 22 E HN 0.655 nan 8.360 nan 0.000 0.443 23 N N 0.533 119.190 118.700 -0.072 0.000 2.236 23 N HA 0.035 4.775 4.740 -0.000 0.000 0.196 23 N C 1.337 176.726 175.510 -0.201 0.000 1.114 23 N CA -0.149 52.819 53.050 -0.137 0.000 0.859 23 N CB 0.324 38.738 38.487 -0.123 0.000 0.982 23 N HN 0.089 nan 8.380 nan 0.000 0.493 24 L N 2.237 123.371 121.223 -0.147 0.000 2.127 24 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 24 L C 2.505 179.369 176.870 -0.010 0.000 1.089 24 L CA 1.738 56.528 54.840 -0.083 0.000 0.757 24 L CB -0.449 41.516 42.059 -0.155 0.000 0.899 24 L HN 0.246 nan 8.230 nan 0.000 0.434 25 Q N -1.787 118.014 119.800 0.002 0.000 2.297 25 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 25 Q C 1.892 177.871 176.000 -0.034 0.000 0.981 25 Q CA 1.323 57.149 55.803 0.037 0.000 0.876 25 Q CB -0.566 28.204 28.738 0.054 0.000 0.921 25 Q HN 0.395 nan 8.270 nan 0.000 0.446 26 L N 0.576 121.698 121.223 -0.169 0.000 2.156 26 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 26 L C 2.072 178.835 176.870 -0.177 0.000 1.095 26 L CA 1.330 56.000 54.840 -0.285 0.000 0.770 26 L CB -0.600 40.989 42.059 -0.783 0.000 0.914 26 L HN 0.322 nan 8.230 nan 0.000 0.439 27 L N -2.349 118.814 121.223 -0.100 0.000 2.375 27 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 27 L C 2.164 179.125 176.870 0.153 0.000 1.108 27 L CA 0.046 54.931 54.840 0.076 0.000 0.830 27 L CB -0.053 42.068 42.059 0.103 0.000 0.959 27 L HN -0.009 nan 8.230 nan 0.000 0.457 28 V N -1.531 118.457 119.914 0.122 0.000 2.500 28 V HA -0.087 4.033 4.120 -0.000 0.000 0.243 28 V C 0.394 176.548 176.094 0.101 0.000 1.039 28 V CA 1.078 63.453 62.300 0.125 0.000 1.053 28 V CB -0.171 31.728 31.823 0.126 0.000 0.695 28 V HN 0.288 nan 8.190 nan 0.000 0.463 29 D N 1.217 121.656 120.400 0.066 0.000 2.741 29 D HA 0.230 4.870 4.640 -0.000 0.000 0.233 29 D C 0.268 176.599 176.300 0.052 0.000 1.160 29 D CA -0.141 53.895 54.000 0.059 0.000 1.003 29 D CB 0.099 40.925 40.800 0.043 0.000 1.064 29 D HN 0.083 nan 8.370 nan 0.000 0.503 30 R N 1.752 122.290 120.500 0.063 0.000 2.490 30 R HA 0.147 4.487 4.340 -0.000 0.000 0.280 30 R C -1.144 175.201 176.300 0.075 0.000 1.077 30 R CA -1.460 54.666 56.100 0.042 0.000 1.065 30 R CB 0.477 30.748 30.300 -0.049 0.000 1.003 30 R HN 0.070 nan 8.270 nan 0.000 0.470 31 P HA -0.135 nan 4.420 nan 0.000 0.226 31 P C -0.403 176.939 177.300 0.070 0.000 1.146 31 P CA 1.112 64.250 63.100 0.063 0.000 0.773 31 P CB 0.254 31.988 31.700 0.057 0.000 0.772 32 D N -1.037 119.420 120.400 0.095 0.000 2.463 32 D HA 0.316 4.956 4.640 -0.000 0.000 0.224 32 D C 0.769 177.143 176.300 0.124 0.000 1.174 32 D CA -0.403 53.660 54.000 0.104 0.000 0.829 32 D CB 0.123 40.995 40.800 0.120 0.000 0.993 32 D HN 0.179 nan 8.370 nan 0.000 0.497 33 G N -0.271 108.601 108.800 0.120 0.000 2.484 33 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.685 33 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.685 33 G C -0.508 174.489 174.900 0.162 0.000 1.294 33 G CA -0.778 44.380 45.100 0.097 0.000 0.879 33 G HN 0.098 nan 8.290 nan 0.000 0.646 34 T N 1.094 115.691 114.554 0.072 0.000 2.919 34 T HA 0.513 4.863 4.350 -0.000 0.000 0.302 34 T C -0.454 174.260 174.700 0.024 0.000 1.031 34 T CA 0.634 62.781 62.100 0.077 0.000 1.127 34 T CB 0.594 69.465 68.868 0.005 0.000 0.952 34 T HN 0.426 nan 8.240 nan 0.000 0.540 35 Y N 0.726 120.910 120.300 -0.192 0.000 2.509 35 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 35 Y C 0.694 176.345 175.900 -0.414 0.000 1.038 35 Y CA -1.305 56.566 58.100 -0.383 0.000 1.089 35 Y CB 1.319 39.437 38.460 -0.570 0.000 1.241 35 Y HN 0.982 nan 8.280 nan 0.000 0.468 36 C N -0.551 118.480 119.300 -0.448 0.000 3.308 36 C HA 0.826 5.286 4.460 -0.000 0.000 0.360 36 C C -1.393 173.212 174.990 -0.641 0.000 1.695 36 C CA -1.350 57.411 59.018 -0.427 0.000 1.366 36 C CB 1.178 28.806 27.740 -0.186 0.000 2.121 36 C HN 0.553 nan 8.230 nan 0.000 0.442 37 F N 0.971 120.919 119.950 -0.003 0.000 2.507 37 F HA 0.716 5.243 4.527 -0.000 0.000 0.328 37 F C 0.451 176.277 175.800 0.044 0.000 1.136 37 F CA -0.499 57.505 58.000 0.006 0.000 0.930 37 F CB 1.367 40.369 39.000 0.003 0.000 1.166 37 F HN 0.421 nan 8.300 nan 0.000 0.436 38 R N 2.966 123.619 120.500 0.256 0.000 2.670 38 R HA 0.545 4.885 4.340 -0.000 0.000 0.289 38 R C -1.049 175.438 176.300 0.312 0.000 0.965 38 R CA -1.006 55.225 56.100 0.218 0.000 0.899 38 R CB 2.875 33.255 30.300 0.132 0.000 1.173 38 R HN 0.753 nan 8.270 nan 0.000 0.456 39 L N 2.429 123.819 121.223 0.278 0.000 2.357 39 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 39 L C -0.560 176.528 176.870 0.363 0.000 1.080 39 L CA -0.324 54.709 54.840 0.322 0.000 0.803 39 L CB 0.766 42.972 42.059 0.244 0.000 1.174 39 L HN 0.580 nan 8.230 nan 0.000 0.443 40 H N 4.741 123.987 119.070 0.295 0.000 3.278 40 H HA 0.146 4.701 4.556 -0.000 0.000 0.326 40 H C -0.647 174.830 175.328 0.247 0.000 1.113 40 H CA -0.379 55.810 56.048 0.235 0.000 1.553 40 H CB 0.825 30.699 29.762 0.186 0.000 1.997 40 H HN 0.861 nan 8.280 nan 0.000 0.456 41 N N 3.513 122.148 118.700 -0.109 0.000 2.776 41 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 41 N C 0.063 175.632 175.510 0.098 0.000 1.111 41 N CA 1.432 54.465 53.050 -0.028 0.000 0.711 41 N CB -0.806 37.687 38.487 0.011 0.000 1.065 41 N HN 0.871 nan 8.380 nan 0.000 0.556 42 D N -2.531 117.950 120.400 0.134 0.000 2.911 42 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 42 D C -0.397 176.024 176.300 0.201 0.000 1.041 42 D CA 1.234 55.348 54.000 0.189 0.000 1.013 42 D CB -0.525 40.356 40.800 0.134 0.000 1.093 42 D HN 0.618 nan 8.370 nan 0.000 0.431 43 R N -0.103 120.496 120.500 0.164 0.000 2.368 43 R HA 0.611 4.951 4.340 -0.000 0.000 0.302 43 R C -0.142 176.142 176.300 -0.026 0.000 1.002 43 R CA -0.761 55.322 56.100 -0.028 0.000 0.929 43 R CB 1.969 32.220 30.300 -0.081 0.000 1.073 43 R HN -0.136 nan 8.270 nan 0.000 0.464 44 V N 3.764 123.604 119.914 -0.124 0.000 2.465 44 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 44 V C -0.776 175.188 176.094 -0.216 0.000 1.045 44 V CA -0.317 61.986 62.300 0.005 0.000 0.938 44 V CB 0.636 32.498 31.823 0.065 0.000 0.986 44 V HN 0.560 nan 8.190 nan 0.000 0.467 45 Y N 3.492 123.895 120.300 0.172 0.000 2.364 45 Y HA 0.428 4.978 4.550 -0.000 0.000 0.340 45 Y C -0.373 175.577 175.900 0.082 0.000 0.975 45 Y CA -0.771 57.397 58.100 0.113 0.000 1.089 45 Y CB 1.518 40.017 38.460 0.065 0.000 1.192 45 Y HN 0.643 nan 8.280 nan 0.000 0.454 46 Y N 4.217 124.442 120.300 -0.126 0.000 2.365 46 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 46 Y C -1.111 174.678 175.900 -0.186 0.000 1.016 46 Y CA -0.738 57.109 58.100 -0.421 0.000 1.196 46 Y CB 0.652 38.530 38.460 -0.971 0.000 1.167 46 Y HN 0.458 nan 8.280 nan 0.000 0.509 47 V N 6.098 125.696 119.914 -0.527 0.000 3.048 47 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 47 V C -0.944 174.673 176.094 -0.794 0.000 1.214 47 V CA -0.296 61.706 62.300 -0.498 0.000 0.984 47 V CB 2.273 33.938 31.823 -0.264 0.000 1.054 47 V HN 0.963 nan 8.190 nan 0.000 0.430 48 S N 3.660 118.701 115.700 -1.097 0.000 2.572 48 S HA 0.270 4.740 4.470 -0.000 0.000 0.279 48 S C 0.748 174.973 174.600 -0.626 0.000 1.341 48 S CA 0.203 57.596 58.200 -1.344 0.000 1.043 48 S CB 1.031 63.482 63.200 -1.248 0.000 0.887 48 S HN 0.833 nan 8.310 nan 0.000 0.516 49 E N 1.646 121.562 120.200 -0.472 0.000 2.204 49 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 49 E C 1.785 178.259 176.600 -0.210 0.000 0.989 49 E CA 0.894 57.133 56.400 -0.268 0.000 0.824 49 E CB -0.110 29.481 29.700 -0.183 0.000 0.756 49 E HN 0.693 nan 8.360 nan 0.000 0.477 50 K N 0.643 120.909 120.400 -0.224 0.000 2.026 50 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 50 K C 1.494 178.005 176.600 -0.148 0.000 1.048 50 K CA 0.714 56.908 56.287 -0.155 0.000 0.929 50 K CB -0.124 32.293 32.500 -0.138 0.000 0.713 50 K HN 0.057 nan 8.250 nan 0.000 0.439 54 L N 1.958 123.143 121.223 -0.063 0.000 3.154 54 L HA 0.494 4.834 4.340 -0.000 0.000 0.266 54 L C 0.285 177.126 176.870 -0.048 0.000 1.300 54 L CA -0.490 54.318 54.840 -0.053 0.000 1.028 54 L CB 1.000 43.025 42.059 -0.056 0.000 1.412 54 L HN 0.121 nan 8.230 nan 0.000 0.564 55 A N 0.033 122.826 122.820 -0.044 0.000 2.287 55 A HA 0.674 4.994 4.320 -0.000 0.000 0.273 55 A C 1.322 178.889 177.584 -0.028 0.000 1.091 55 A CA 0.633 52.648 52.037 -0.037 0.000 0.817 55 A CB 0.796 19.777 19.000 -0.032 0.000 1.069 55 A HN 0.688 nan 8.150 nan 0.000 0.492 56 A N 0.322 123.129 122.820 -0.022 0.000 3.601 56 A HA -0.179 4.141 4.320 -0.000 0.000 0.266 56 A C 1.117 178.690 177.584 -0.018 0.000 1.077 56 A CA 1.596 53.623 52.037 -0.017 0.000 1.228 56 A CB -2.221 16.770 19.000 -0.015 0.000 1.099 56 A HN 0.841 nan 8.150 nan 0.000 0.916 57 N N -1.427 117.259 118.700 -0.023 0.000 2.407 57 N HA 0.308 5.048 4.740 -0.000 0.000 0.182 57 N C 0.025 175.520 175.510 -0.025 0.000 1.079 57 N CA 0.971 54.007 53.050 -0.023 0.000 0.882 57 N CB 0.361 38.832 38.487 -0.026 0.000 1.106 57 N HN 0.568 nan 8.380 nan 0.000 0.461 58 I N 0.284 120.836 120.570 -0.030 0.000 2.603 58 I HA 0.088 4.258 4.170 -0.000 0.000 0.300 58 I C 1.299 177.397 176.117 -0.031 0.000 1.017 58 I CA -0.558 60.722 61.300 -0.033 0.000 1.098 58 I CB 1.864 39.837 38.000 -0.046 0.000 1.279 58 I HN -0.077 nan 8.210 nan 0.000 0.437 59 S N 2.671 118.354 115.700 -0.028 0.000 2.641 59 S HA 0.052 4.522 4.470 -0.000 0.000 0.239 59 S C 1.576 176.160 174.600 -0.027 0.000 0.972 59 S CA 0.517 58.704 58.200 -0.022 0.000 0.954 59 S CB -0.945 62.245 63.200 -0.017 0.000 0.767 59 S HN 1.291 nan 8.310 nan 0.000 0.539 60 G N 2.044 110.816 108.800 -0.047 0.000 2.855 60 G HA2 -0.493 3.467 3.960 -0.000 0.000 0.231 60 G HA3 -0.493 3.467 3.960 -0.000 0.000 0.231 60 G C 0.791 175.620 174.900 -0.117 0.000 1.242 60 G CA 0.703 45.763 45.100 -0.067 0.000 0.789 60 G HN 0.598 nan 8.290 nan 0.000 0.517 61 D N 1.152 121.506 120.400 -0.076 0.000 2.123 61 D HA -0.032 4.608 4.640 -0.000 0.000 0.196 61 D C 2.349 178.581 176.300 -0.112 0.000 0.992 61 D CA 1.822 55.768 54.000 -0.091 0.000 0.833 61 D CB -0.292 40.489 40.800 -0.033 0.000 0.954 61 D HN 0.628 nan 8.370 nan 0.000 0.455 62 K N -0.460 119.890 120.400 -0.083 0.000 2.155 62 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 62 K C 2.094 178.632 176.600 -0.105 0.000 1.052 62 K CA 0.336 56.578 56.287 -0.074 0.000 0.948 62 K CB -0.010 32.459 32.500 -0.051 0.000 0.728 62 K HN 0.117 nan 8.250 nan 0.000 0.448 63 L N 0.920 122.064 121.223 -0.131 0.000 2.141 63 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 63 L C 1.936 178.660 176.870 -0.244 0.000 1.094 63 L CA 1.251 55.996 54.840 -0.159 0.000 0.763 63 L CB -0.041 41.930 42.059 -0.146 0.000 0.908 63 L HN -0.095 nan 8.230 nan 0.000 0.437 64 V N -1.712 117.992 119.914 -0.351 0.000 2.427 64 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 64 V C 2.340 178.222 176.094 -0.353 0.000 1.051 64 V CA 1.758 63.710 62.300 -0.580 0.000 1.048 64 V CB -0.522 30.852 31.823 -0.749 0.000 0.666 64 V HN 0.417 nan 8.190 nan 0.000 0.456 65 S N -0.134 115.457 115.700 -0.181 0.000 2.561 65 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 65 S C 1.528 176.116 174.600 -0.020 0.000 0.977 65 S CA 0.479 58.645 58.200 -0.058 0.000 0.926 65 S CB -0.072 63.109 63.200 -0.032 0.000 0.769 65 S HN 0.315 nan 8.310 nan 0.000 0.533 66 L N 0.870 122.056 121.223 -0.061 0.000 2.558 66 L HA 0.326 4.666 4.340 -0.000 0.000 0.225 66 L C 1.151 178.012 176.870 -0.016 0.000 1.128 66 L CA 0.237 55.055 54.840 -0.036 0.000 0.868 66 L CB -0.643 41.373 42.059 -0.073 0.000 1.006 66 L HN 0.226 nan 8.230 nan 0.000 0.454 67 G N -2.132 106.669 108.800 0.001 0.000 2.788 67 G HA2 0.571 4.531 3.960 -0.000 0.000 0.293 67 G HA3 0.571 4.531 3.960 -0.000 0.000 0.293 67 G C -1.108 173.942 174.900 0.249 0.000 1.305 67 G CA -0.282 44.867 45.100 0.082 0.000 1.005 67 G HN -0.062 nan 8.290 nan 0.000 0.496 68 T N -0.365 114.382 114.554 0.322 0.000 2.812 68 T HA 0.331 4.681 4.350 -0.000 0.000 0.282 68 T C -0.281 174.649 174.700 0.383 0.000 0.990 68 T CA -0.293 62.044 62.100 0.395 0.000 0.960 68 T CB 1.145 70.259 68.868 0.410 0.000 0.948 68 T HN 0.691 nan 8.240 nan 0.000 0.438 69 C N 4.129 123.608 119.300 0.298 0.000 2.637 69 C HA 0.373 4.832 4.460 -0.000 0.000 0.418 69 C C 1.001 176.165 174.990 0.289 0.000 1.319 69 C CA -0.191 58.785 59.018 -0.069 0.000 1.949 69 C CB -1.328 26.308 27.740 -0.173 0.000 2.639 69 C HN 0.917 nan 8.230 nan 0.000 0.594 70 F N 3.152 123.046 119.950 -0.094 0.000 2.694 70 F HA 0.410 4.937 4.527 -0.000 0.000 0.292 70 F C 1.398 177.099 175.800 -0.164 0.000 1.121 70 F CA 0.717 58.717 58.000 -0.000 0.000 1.352 70 F CB -0.258 38.790 39.000 0.081 0.000 1.107 70 F HN 0.911 nan 8.300 nan 0.000 0.597 71 G N 0.062 108.683 108.800 -0.298 0.000 2.317 71 G HA2 0.394 4.354 3.960 -0.000 0.000 0.293 71 G HA3 0.394 4.354 3.960 -0.000 0.000 0.293 71 G C -1.645 172.603 174.900 -1.087 0.000 1.287 71 G CA -0.721 43.683 45.100 -1.159 0.000 0.850 71 G HN 0.136 nan 8.290 nan 0.000 0.515 72 K N -1.384 118.297 120.400 -1.197 0.000 2.512 72 K HA 0.788 5.108 4.320 -0.000 0.000 0.263 72 K C -1.630 174.604 176.600 -0.611 0.000 0.966 72 K CA -1.025 54.869 56.287 -0.655 0.000 0.851 72 K CB 1.902 34.218 32.500 -0.306 0.000 1.395 72 K HN 0.253 nan 8.250 nan 0.000 0.440 73 F N 1.929 121.789 119.950 -0.150 0.000 2.420 73 F HA 0.206 4.733 4.527 -0.000 0.000 0.352 73 F C 1.093 176.820 175.800 -0.122 0.000 1.108 73 F CA -0.091 57.822 58.000 -0.144 0.000 1.162 73 F CB 1.537 40.418 39.000 -0.199 0.000 1.118 73 F HN 0.679 nan 8.300 nan 0.000 0.510 74 T N -0.577 114.017 114.554 0.066 0.000 2.732 74 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 74 T C 1.287 176.030 174.700 0.072 0.000 0.993 74 T CA -0.722 61.405 62.100 0.045 0.000 0.966 74 T CB 0.890 69.775 68.868 0.027 0.000 1.047 74 T HN 0.711 nan 8.240 nan 0.000 0.527 75 K N -0.583 119.852 120.400 0.058 0.000 2.211 75 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 75 K C 1.943 178.594 176.600 0.085 0.000 1.050 75 K CA 1.091 57.416 56.287 0.063 0.000 0.945 75 K CB -0.421 32.105 32.500 0.044 0.000 0.732 75 K HN 0.732 nan 8.250 nan 0.000 0.451 76 T N -0.110 114.496 114.554 0.087 0.000 3.324 76 T HA -0.078 4.272 4.350 -0.000 0.000 0.250 76 T C -0.191 174.617 174.700 0.179 0.000 1.059 76 T CA -0.144 62.017 62.100 0.101 0.000 0.951 76 T CB -0.496 68.413 68.868 0.069 0.000 1.030 76 T HN 0.391 nan 8.240 nan 0.000 0.576 77 H N 1.013 120.137 119.070 0.089 0.000 2.506 77 H HA -0.114 4.442 4.556 -0.000 0.000 0.323 77 H C -0.310 175.142 175.328 0.206 0.000 1.076 77 H CA 0.810 56.940 56.048 0.136 0.000 1.108 77 H CB -0.737 29.054 29.762 0.048 0.000 1.569 77 H HN 0.342 nan 8.280 nan 0.000 0.399 78 K N 1.271 121.810 120.400 0.231 0.000 2.340 78 K HA 0.313 4.633 4.320 -0.000 0.000 0.244 78 K C -0.990 175.709 176.600 0.165 0.000 0.973 78 K CA -0.930 55.487 56.287 0.216 0.000 0.828 78 K CB 1.075 33.644 32.500 0.116 0.000 1.226 78 K HN 0.106 nan 8.250 nan 0.000 0.437 79 F N 2.852 122.772 119.950 -0.051 0.000 2.334 79 F HA 0.348 4.875 4.527 -0.000 0.000 0.367 79 F C 0.138 175.802 175.800 -0.227 0.000 1.115 79 F CA -0.835 56.983 58.000 -0.303 0.000 1.116 79 F CB 0.615 39.395 39.000 -0.367 0.000 1.230 79 F HN 0.325 nan 8.300 nan 0.000 0.484 80 R N 6.625 126.645 120.500 -0.800 0.000 2.216 80 R HA 0.355 4.695 4.340 -0.000 0.000 0.332 80 R C -1.215 174.590 176.300 -0.824 0.000 1.056 80 R CA -0.289 55.479 56.100 -0.553 0.000 0.901 80 R CB 0.148 30.271 30.300 -0.294 0.000 1.039 80 R HN 0.855 nan 8.270 nan 0.000 0.456 81 L N 4.735 125.640 121.223 -0.530 0.000 2.416 81 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 81 L C 0.086 176.879 176.870 -0.128 0.000 1.161 81 L CA 0.082 54.655 54.840 -0.446 0.000 0.845 81 L CB 0.478 42.230 42.059 -0.512 0.000 1.119 81 L HN 0.732 nan 8.230 nan 0.000 0.464 82 H N 2.077 121.007 119.070 -0.233 0.000 2.499 82 H HA 0.085 4.641 4.556 -0.000 0.000 0.340 82 H C 0.512 175.863 175.328 0.040 0.000 1.148 82 H CA -0.952 55.038 56.048 -0.097 0.000 1.215 82 H CB 2.587 32.300 29.762 -0.083 0.000 1.529 82 H HN 0.444 nan 8.280 nan 0.000 0.510 83 V N 2.550 122.549 119.914 0.140 0.000 2.867 83 V HA -0.209 3.911 4.120 -0.000 0.000 0.260 83 V C 1.928 178.052 176.094 0.050 0.000 1.099 83 V CA 2.398 64.743 62.300 0.075 0.000 1.122 83 V CB -0.697 31.092 31.823 -0.056 0.000 0.708 83 V HN 0.971 nan 8.190 nan 0.000 0.490 84 T N -2.059 112.563 114.554 0.114 0.000 3.007 84 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 84 T C 1.711 176.520 174.700 0.181 0.000 1.107 84 T CA 1.127 63.315 62.100 0.147 0.000 1.118 84 T CB -0.355 68.640 68.868 0.212 0.000 0.889 84 T HN 0.566 nan 8.240 nan 0.000 0.506 85 A N 0.825 123.700 122.820 0.091 0.000 2.132 85 A HA 0.378 4.698 4.320 -0.000 0.000 0.213 85 A C 2.074 179.635 177.584 -0.039 0.000 1.154 85 A CA 0.285 52.222 52.037 -0.167 0.000 0.753 85 A CB -0.606 18.053 19.000 -0.569 0.000 0.826 85 A HN 0.413 nan 8.150 nan 0.000 0.469 86 L N 0.525 121.730 121.223 -0.030 0.000 2.021 86 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 86 L C 1.432 178.151 176.870 -0.251 0.000 1.074 86 L CA 2.554 57.217 54.840 -0.296 0.000 0.760 86 L CB -0.584 41.170 42.059 -0.508 0.000 0.889 86 L HN 0.357 nan 8.230 nan 0.000 0.433 87 D N -1.999 118.256 120.400 -0.243 0.000 2.264 87 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 87 D C 1.909 177.966 176.300 -0.405 0.000 0.966 87 D CA 1.217 55.010 54.000 -0.345 0.000 0.864 87 D CB -0.038 40.518 40.800 -0.407 0.000 0.933 87 D HN 0.489 nan 8.370 nan 0.000 0.499 88 Y N -0.091 120.151 120.300 -0.096 0.000 2.436 88 Y HA 0.166 4.716 4.550 -0.000 0.000 0.288 88 Y C 2.293 178.178 175.900 -0.025 0.000 1.112 88 Y CA 0.291 58.356 58.100 -0.058 0.000 1.220 88 Y CB -0.011 38.399 38.460 -0.083 0.000 1.073 88 Y HN -0.105 nan 8.280 nan 0.000 0.552 89 L N -1.274 119.985 121.223 0.060 0.000 2.202 89 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 89 L C 2.616 179.543 176.870 0.094 0.000 1.083 89 L CA 0.724 55.637 54.840 0.122 0.000 0.790 89 L CB -0.720 41.416 42.059 0.128 0.000 0.942 89 L HN 0.150 nan 8.230 nan 0.000 0.452 90 A N 1.283 124.084 122.820 -0.031 0.000 1.903 90 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 90 A C -0.183 177.385 177.584 -0.027 0.000 1.191 90 A CA 2.012 54.011 52.037 -0.062 0.000 0.638 90 A CB -1.919 16.955 19.000 -0.209 0.000 0.823 90 A HN 0.280 nan 8.150 nan 0.000 0.451 91 P HA -0.067 nan 4.420 nan 0.000 0.230 91 P C -0.026 177.024 177.300 -0.416 0.000 1.158 91 P CA 0.920 63.808 63.100 -0.353 0.000 0.769 91 P CB -0.061 31.284 31.700 -0.590 0.000 0.807 92 Y N -1.827 118.502 120.300 0.048 0.000 2.557 92 Y HA 0.486 5.036 4.550 -0.000 0.000 0.247 92 Y C 0.838 176.762 175.900 0.039 0.000 1.164 92 Y CA -1.193 56.930 58.100 0.037 0.000 1.218 92 Y CB -0.407 38.075 38.460 0.037 0.000 1.210 92 Y HN -0.216 nan 8.280 nan 0.000 0.529 93 A N 0.929 123.847 122.820 0.163 0.000 2.279 93 A HA 0.273 4.593 4.320 -0.000 0.000 0.306 93 A C 1.496 179.105 177.584 0.042 0.000 1.300 93 A CA -0.500 51.622 52.037 0.142 0.000 0.925 93 A CB 0.449 19.566 19.000 0.196 0.000 1.152 93 A HN 0.384 nan 8.150 nan 0.000 0.544 94 K N 2.054 122.409 120.400 -0.075 0.000 2.057 94 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 94 K C -0.608 175.749 176.600 -0.405 0.000 1.049 94 K CA 1.325 57.428 56.287 -0.307 0.000 0.931 94 K CB -0.174 31.992 32.500 -0.557 0.000 0.714 94 K HN 0.702 nan 8.250 nan 0.000 0.440 95 Y N 1.801 122.139 120.300 0.064 0.000 2.425 95 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 95 Y C -0.402 175.502 175.900 0.006 0.000 0.976 95 Y CA -0.456 57.667 58.100 0.039 0.000 1.190 95 Y CB 1.032 39.508 38.460 0.027 0.000 1.136 95 Y HN -0.130 nan 8.280 nan 0.000 0.517 96 K N 2.455 122.877 120.400 0.037 0.000 2.340 96 K HA 0.862 5.182 4.320 -0.000 0.000 0.244 96 K C -1.232 175.164 176.600 -0.340 0.000 0.973 96 K CA -1.313 54.828 56.287 -0.243 0.000 0.828 96 K CB 2.627 34.704 32.500 -0.706 0.000 1.226 96 K HN 0.345 nan 8.250 nan 0.000 0.437 97 V N -2.178 117.483 119.914 -0.423 0.000 2.638 97 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 97 V C -1.286 174.588 176.094 -0.367 0.000 1.052 97 V CA -0.926 61.233 62.300 -0.235 0.000 0.885 97 V CB 1.373 33.124 31.823 -0.120 0.000 0.999 97 V HN 0.720 nan 8.190 nan 0.000 0.424 98 W N 5.225 126.523 121.300 -0.003 0.000 2.429 98 W HA 0.762 5.422 4.660 -0.000 0.000 0.314 98 W C -0.317 176.180 176.519 -0.037 0.000 1.062 98 W CA -0.571 56.768 57.345 -0.010 0.000 1.211 98 W CB 2.119 31.554 29.460 -0.042 0.000 1.305 98 W HN 0.822 nan 8.180 nan 0.000 0.476 99 I N -0.056 120.571 120.570 0.094 0.000 2.693 99 I HA 0.550 4.720 4.170 -0.000 0.000 0.303 99 I C -0.123 176.021 176.117 0.045 0.000 1.025 99 I CA -1.278 60.041 61.300 0.031 0.000 1.086 99 I CB 1.943 39.899 38.000 -0.074 0.000 1.268 99 I HN 0.178 nan 8.210 nan 0.000 0.440 100 K N 3.864 124.286 120.400 0.036 0.000 2.180 100 K HA 0.289 4.609 4.320 -0.000 0.000 0.251 100 K C -1.826 174.790 176.600 0.026 0.000 1.014 100 K CA -1.120 55.187 56.287 0.033 0.000 0.913 100 K CB 0.244 32.761 32.500 0.027 0.000 1.008 100 K HN 0.383 nan 8.250 nan 0.000 0.490 101 P HA -0.259 nan 4.420 nan 0.000 0.217 101 P C 1.216 178.528 177.300 0.021 0.000 1.158 101 P CA 1.738 64.849 63.100 0.018 0.000 0.887 101 P CB -0.014 31.695 31.700 0.016 0.000 0.792 102 G N -0.445 108.371 108.800 0.027 0.000 2.421 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 102 G C 1.659 176.588 174.900 0.048 0.000 1.171 102 G CA 0.997 46.119 45.100 0.036 0.000 0.775 102 G HN 0.363 nan 8.290 nan 0.000 0.543 103 A N 0.545 123.393 122.820 0.047 0.000 1.930 103 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 103 A C 2.131 179.765 177.584 0.082 0.000 1.175 103 A CA 1.960 54.036 52.037 0.064 0.000 0.627 103 A CB -0.414 18.609 19.000 0.037 0.000 0.815 103 A HN 0.493 nan 8.150 nan 0.000 0.443 104 E N -0.780 119.449 120.200 0.048 0.000 2.051 104 E HA -0.298 4.052 4.350 -0.000 0.000 0.192 104 E C 2.177 178.799 176.600 0.038 0.000 0.991 104 E CA 1.551 57.986 56.400 0.058 0.000 0.799 104 E CB -0.131 29.581 29.700 0.020 0.000 0.748 104 E HN 0.563 nan 8.360 nan 0.000 0.449 105 Q N 0.401 120.191 119.800 -0.017 0.000 2.050 105 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 105 Q C 2.147 178.072 176.000 -0.124 0.000 0.980 105 Q CA 1.999 57.726 55.803 -0.128 0.000 0.840 105 Q CB -0.599 28.109 28.738 -0.050 0.000 0.898 105 Q HN 0.176 nan 8.270 nan 0.000 0.424 106 S N -1.112 114.617 115.700 0.047 0.000 2.402 106 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 106 S C 1.583 176.233 174.600 0.084 0.000 1.021 106 S CA 0.967 59.230 58.200 0.105 0.000 0.974 106 S CB -0.463 62.796 63.200 0.099 0.000 0.800 106 S HN 0.528 nan 8.310 nan 0.000 0.484 107 F N 1.980 121.906 119.950 -0.040 0.000 2.163 107 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 107 F C 1.670 177.445 175.800 -0.042 0.000 1.094 107 F CA 1.142 59.140 58.000 -0.003 0.000 1.290 107 F CB -0.261 38.757 39.000 0.030 0.000 1.017 107 F HN 0.153 nan 8.300 nan 0.000 0.483 108 L N -0.990 120.171 121.223 -0.103 0.000 2.456 108 L HA -0.189 4.150 4.340 -0.000 0.000 0.224 108 L C 1.060 177.765 176.870 -0.274 0.000 1.148 108 L CA 0.662 55.355 54.840 -0.246 0.000 0.825 108 L CB -0.633 41.252 42.059 -0.290 0.000 0.937 108 L HN 0.174 nan 8.230 nan 0.000 0.450 109 Y N -0.364 119.837 120.300 -0.165 0.000 2.485 109 Y HA 0.298 4.848 4.550 -0.000 0.000 0.260 109 Y C 1.688 177.401 175.900 -0.311 0.000 1.173 109 Y CA -0.183 57.807 58.100 -0.182 0.000 1.252 109 Y CB 0.175 38.560 38.460 -0.123 0.000 1.123 109 Y HN 0.192 nan 8.280 nan 0.000 0.524 110 G N -0.011 108.535 108.800 -0.424 0.000 2.157 110 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 110 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 110 G C 0.196 174.578 174.900 -0.863 0.000 0.982 110 G CA -0.112 44.394 45.100 -0.991 0.000 0.650 110 G HN 0.278 nan 8.290 nan 0.000 0.527 111 N N 0.568 119.025 118.700 -0.405 0.000 2.458 111 N HA 0.529 5.269 4.740 -0.000 0.000 0.271 111 N C 0.457 175.966 175.510 -0.002 0.000 1.210 111 N CA 0.004 52.904 53.050 -0.251 0.000 0.978 111 N CB 0.482 38.834 38.487 -0.225 0.000 1.206 111 N HN 0.630 nan 8.380 nan 0.000 0.536 112 H N -2.196 116.990 119.070 0.194 0.000 2.546 112 H HA 0.445 5.001 4.556 -0.000 0.000 0.365 112 H C -0.223 175.204 175.328 0.165 0.000 1.220 112 H CA -0.770 55.422 56.048 0.240 0.000 1.386 112 H CB -0.013 29.872 29.762 0.205 0.000 1.510 112 H HN 0.026 nan 8.280 nan 0.000 0.591 113 V N 2.065 122.164 119.914 0.308 0.000 2.509 113 V HA 0.145 4.265 4.120 -0.000 0.000 0.284 113 V C 0.013 176.161 176.094 0.090 0.000 1.047 113 V CA -0.675 61.719 62.300 0.157 0.000 0.952 113 V CB 0.949 32.787 31.823 0.025 0.000 0.988 113 V HN 0.464 nan 8.190 nan 0.000 0.469 114 L N 3.582 124.857 121.223 0.086 0.000 2.352 114 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 114 L C 1.250 178.118 176.870 -0.003 0.000 1.034 114 L CA -0.308 54.549 54.840 0.029 0.000 0.806 114 L CB 1.139 43.239 42.059 0.069 0.000 1.244 114 L HN 0.639 nan 8.230 nan 0.000 0.447 115 K N 0.930 121.315 120.400 -0.025 0.000 2.089 115 K HA -0.202 4.117 4.320 -0.000 0.000 0.210 115 K C 1.810 178.407 176.600 -0.005 0.000 1.048 115 K CA 2.214 58.487 56.287 -0.023 0.000 0.926 115 K CB -0.402 32.082 32.500 -0.027 0.000 0.714 115 K HN 0.719 nan 8.250 nan 0.000 0.448 116 S N -1.475 114.228 115.700 0.005 0.000 2.440 116 S HA -0.061 4.409 4.470 -0.000 0.000 0.238 116 S C 1.969 176.579 174.600 0.016 0.000 1.010 116 S CA 0.991 59.198 58.200 0.011 0.000 0.972 116 S CB -0.619 62.591 63.200 0.017 0.000 0.774 116 S HN 0.440 nan 8.310 nan 0.000 0.501 117 G N 0.241 109.052 108.800 0.019 0.000 3.088 117 G HA2 0.343 4.303 3.960 -0.000 0.000 0.217 117 G HA3 0.343 4.303 3.960 -0.000 0.000 0.217 117 G C 0.137 175.048 174.900 0.018 0.000 1.159 117 G CA -0.372 44.741 45.100 0.022 0.000 0.760 117 G HN 0.482 nan 8.290 nan 0.000 0.550 118 L N 2.172 123.402 121.223 0.013 0.000 2.385 118 L HA 0.610 4.949 4.340 -0.000 0.000 0.281 118 L C 1.380 178.274 176.870 0.040 0.000 1.106 118 L CA 0.048 54.901 54.840 0.021 0.000 0.856 118 L CB 1.072 43.135 42.059 0.006 0.000 1.186 118 L HN -0.049 nan 8.230 nan 0.000 0.453 119 G N 5.400 114.244 108.800 0.073 0.000 2.459 119 G HA2 0.066 4.026 3.960 -0.000 0.000 0.213 119 G HA3 0.066 4.026 3.960 -0.000 0.000 0.213 119 G C 0.471 175.415 174.900 0.075 0.000 1.155 119 G CA 0.110 45.252 45.100 0.070 0.000 0.811 119 G HN 0.618 nan 8.290 nan 0.000 0.534 120 R N -1.180 119.419 120.500 0.165 0.000 2.664 120 R HA 0.518 4.858 4.340 -0.000 0.000 0.260 120 R C -2.477 174.044 176.300 0.367 0.000 1.062 120 R CA -0.731 55.476 56.100 0.178 0.000 0.902 120 R CB 1.132 31.444 30.300 0.020 0.000 1.258 120 R HN 0.126 nan 8.270 nan 0.000 0.465 121 I N 2.150 122.886 120.570 0.276 0.000 2.722 121 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 121 I C -0.581 175.702 176.117 0.278 0.000 1.161 121 I CA -0.546 60.919 61.300 0.276 0.000 1.032 121 I CB 2.684 40.760 38.000 0.125 0.000 1.244 121 I HN 0.736 nan 8.210 nan 0.000 0.421 122 T N 5.586 120.339 114.554 0.331 0.000 2.946 122 T HA 0.034 4.384 4.350 -0.000 0.000 0.312 122 T C 0.103 174.939 174.700 0.227 0.000 1.066 122 T CA -0.152 62.126 62.100 0.297 0.000 1.138 122 T CB 0.117 69.174 68.868 0.315 0.000 1.014 122 T HN 0.454 nan 8.240 nan 0.000 0.544 123 E N 2.303 122.608 120.200 0.174 0.000 2.436 123 E HA -0.055 4.295 4.350 -0.000 0.000 0.262 123 E C 0.926 177.629 176.600 0.173 0.000 1.063 123 E CA -0.044 56.434 56.400 0.129 0.000 0.944 123 E CB 0.116 29.869 29.700 0.089 0.000 0.950 123 E HN 0.706 nan 8.360 nan 0.000 0.444 124 N N 0.711 119.468 118.700 0.094 0.000 2.714 124 N HA -0.171 4.569 4.740 -0.000 0.000 0.252 124 N C -1.356 174.135 175.510 -0.031 0.000 1.014 124 N CA 0.867 53.953 53.050 0.060 0.000 0.735 124 N CB -0.913 37.636 38.487 0.104 0.000 0.924 124 N HN 0.261 nan 8.380 nan 0.000 0.540 125 T N 1.169 115.660 114.554 -0.105 0.000 2.733 125 T HA 0.374 4.724 4.350 -0.000 0.000 0.294 125 T C 0.291 174.819 174.700 -0.287 0.000 0.956 125 T CA -0.341 61.541 62.100 -0.363 0.000 0.987 125 T CB 0.920 69.693 68.868 -0.158 0.000 0.920 125 T HN 0.227 nan 8.240 nan 0.000 0.470 126 S N 2.717 118.202 115.700 -0.358 0.000 2.624 126 S HA 0.211 4.681 4.470 -0.000 0.000 0.263 126 S C 0.344 174.808 174.600 -0.228 0.000 1.287 126 S CA -0.777 57.285 58.200 -0.230 0.000 0.990 126 S CB 0.647 63.736 63.200 -0.186 0.000 0.950 126 S HN 0.744 nan 8.310 nan 0.000 0.561 127 Q N -0.007 119.649 119.800 -0.241 0.000 2.337 127 Q HA 0.068 4.408 4.340 -0.000 0.000 0.270 127 Q C -0.825 174.955 176.000 -0.368 0.000 1.002 127 Q CA 0.103 55.650 55.803 -0.428 0.000 0.888 127 Q CB 0.009 28.393 28.738 -0.589 0.000 1.222 127 Q HN 0.703 nan 8.270 nan 0.000 0.400 128 Y N -0.652 119.650 120.300 0.002 0.000 4.929 128 Y HA -0.292 4.258 4.550 -0.000 0.000 0.252 128 Y C -0.062 175.805 175.900 -0.055 0.000 0.950 128 Y CA 0.923 59.030 58.100 0.011 0.000 1.935 128 Y CB -2.120 36.344 38.460 0.007 0.000 1.440 128 Y HN 0.695 nan 8.280 nan 0.000 0.567 129 Q N 1.969 121.753 119.800 -0.027 0.000 2.337 129 Q HA 0.495 4.835 4.340 -0.000 0.000 0.270 129 Q C 0.812 176.750 176.000 -0.104 0.000 1.002 129 Q CA 0.716 56.451 55.803 -0.113 0.000 0.888 129 Q CB 1.077 29.650 28.738 -0.275 0.000 1.222 129 Q HN 0.391 nan 8.270 nan 0.000 0.400 130 G N 3.051 111.705 108.800 -0.245 0.000 2.354 130 G HA2 0.465 4.425 3.960 -0.000 0.000 0.266 130 G HA3 0.465 4.425 3.960 -0.000 0.000 0.266 130 G C -0.659 174.186 174.900 -0.091 0.000 1.242 130 G CA 0.083 44.871 45.100 -0.519 0.000 0.923 130 G HN 0.758 nan 8.290 nan 0.000 0.476 131 V N 0.673 120.705 119.914 0.196 0.000 3.046 131 V HA 0.788 4.908 4.120 -0.000 0.000 0.316 131 V C -0.284 176.020 176.094 0.350 0.000 1.104 131 V CA -1.169 61.289 62.300 0.264 0.000 1.006 131 V CB 1.960 33.858 31.823 0.125 0.000 1.058 131 V HN 0.442 nan 8.190 nan 0.000 0.440 132 V N 2.502 122.522 119.914 0.176 0.000 2.370 132 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 132 V C 0.003 175.956 176.094 -0.235 0.000 1.023 132 V CA -0.459 61.813 62.300 -0.047 0.000 0.857 132 V CB 1.554 33.308 31.823 -0.114 0.000 0.985 132 V HN 0.765 nan 8.190 nan 0.000 0.443 133 V N 6.445 126.133 119.914 -0.378 0.000 2.406 133 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 133 V C -0.535 175.232 176.094 -0.546 0.000 1.043 133 V CA -0.384 61.632 62.300 -0.473 0.000 0.915 133 V CB 0.497 31.842 31.823 -0.797 0.000 0.988 133 V HN 0.700 nan 8.190 nan 0.000 0.466 134 Y N 1.985 121.992 120.300 -0.489 0.000 2.567 134 Y HA 0.590 5.140 4.550 -0.000 0.000 0.333 134 Y C 0.860 176.646 175.900 -0.189 0.000 1.106 134 Y CA -0.678 57.209 58.100 -0.355 0.000 1.157 134 Y CB 1.791 39.963 38.460 -0.480 0.000 1.277 134 Y HN 0.690 nan 8.280 nan 0.000 0.490 138 D N -0.157 120.372 120.400 0.215 0.000 2.835 138 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 138 D C 0.082 176.571 176.300 0.314 0.000 1.130 138 D CA 1.534 55.706 54.000 0.286 0.000 0.738 138 D CB -1.606 39.289 40.800 0.158 0.000 1.090 138 D HN 1.265 nan 8.370 nan 0.000 0.433 139 I N -3.791 116.934 120.570 0.258 0.000 2.493 139 I HA 0.713 4.883 4.170 -0.000 0.000 0.298 139 I C -2.443 173.676 176.117 0.002 0.000 0.998 139 I CA -2.545 58.838 61.300 0.139 0.000 1.137 139 I CB 2.121 40.145 38.000 0.040 0.000 1.310 139 I HN -0.292 nan 8.210 nan 0.000 0.445 140 P HA 0.189 nan 4.420 nan 0.000 0.267 140 P C 0.002 177.096 177.300 -0.343 0.000 1.209 140 P CA 0.057 62.832 63.100 -0.542 0.000 0.763 140 P CB 0.796 32.200 31.700 -0.492 0.000 0.816 141 L N 1.810 122.825 121.223 -0.348 0.000 2.685 141 L HA 0.485 4.825 4.340 -0.000 0.000 0.235 141 L C 1.164 178.038 176.870 0.007 0.000 1.070 141 L CA 0.210 54.992 54.840 -0.098 0.000 0.888 141 L CB 0.090 42.163 42.059 0.023 0.000 1.203 141 L HN 0.585 nan 8.230 nan 0.000 0.499 142 G N -0.623 108.065 108.800 -0.186 0.000 2.333 142 G HA2 0.280 4.240 3.960 -0.000 0.000 0.288 142 G HA3 0.280 4.240 3.960 -0.000 0.000 0.288 142 G C -1.990 172.681 174.900 -0.382 0.000 1.286 142 G CA -0.755 44.208 45.100 -0.229 0.000 0.865 142 G HN -0.211 nan 8.290 nan 0.000 0.506 143 F N 0.437 120.389 119.950 0.003 0.000 2.480 143 F HA 0.807 5.333 4.527 -0.000 0.000 0.329 143 F C 0.928 176.820 175.800 0.152 0.000 1.091 143 F CA 0.272 58.248 58.000 -0.041 0.000 0.972 143 F CB 2.325 41.109 39.000 -0.360 0.000 1.150 143 F HN 0.806 nan 8.300 nan 0.000 0.467 144 G N 0.508 109.578 108.800 0.451 0.000 2.766 144 G HA2 0.661 4.621 3.960 -0.000 0.000 0.288 144 G HA3 0.661 4.621 3.960 -0.000 0.000 0.288 144 G C -2.210 172.900 174.900 0.350 0.000 1.408 144 G CA -0.860 44.459 45.100 0.366 0.000 0.852 144 G HN 0.454 nan 8.290 nan 0.000 0.487 145 V N 0.721 120.819 119.914 0.307 0.000 2.483 145 V HA 0.630 4.750 4.120 -0.000 0.000 0.297 145 V C 0.618 176.839 176.094 0.212 0.000 1.027 145 V CA -0.746 61.716 62.300 0.270 0.000 0.855 145 V CB 1.114 33.155 31.823 0.364 0.000 0.995 145 V HN 1.250 nan 8.190 nan 0.000 0.424 146 A N 3.680 126.549 122.820 0.082 0.000 2.548 146 A HA 0.522 4.842 4.320 -0.000 0.000 0.247 146 A C 1.416 178.963 177.584 -0.061 0.000 1.067 146 A CA 0.638 52.653 52.037 -0.037 0.000 0.757 146 A CB 0.456 19.403 19.000 -0.087 0.000 0.996 146 A HN 1.398 nan 8.150 nan 0.000 0.504 147 A N 2.749 125.436 122.820 -0.221 0.000 1.975 147 A HA 0.242 4.562 4.320 -0.000 0.000 0.215 147 A C 1.054 178.505 177.584 -0.221 0.000 1.170 147 A CA 1.269 53.156 52.037 -0.250 0.000 0.656 147 A CB -0.006 18.584 19.000 -0.684 0.000 0.821 147 A HN 0.710 nan 8.150 nan 0.000 0.449 148 K N -0.659 119.609 120.400 -0.220 0.000 2.433 148 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 148 K C -0.099 176.392 176.600 -0.181 0.000 1.015 148 K CA -0.088 56.082 56.287 -0.195 0.000 0.860 148 K CB 1.723 34.142 32.500 -0.135 0.000 1.359 148 K HN 0.220 nan 8.250 nan 0.000 0.452 149 S N -1.228 114.376 115.700 -0.158 0.000 2.614 149 S HA 0.021 4.491 4.470 -0.000 0.000 0.265 149 S C 1.253 175.799 174.600 -0.090 0.000 1.303 149 S CA 0.119 58.239 58.200 -0.134 0.000 1.000 149 S CB 1.216 64.347 63.200 -0.115 0.000 0.935 149 S HN 0.667 nan 8.310 nan 0.000 0.551 150 T N -0.239 114.273 114.554 -0.070 0.000 2.778 150 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 150 T C 1.690 176.374 174.700 -0.027 0.000 1.050 150 T CA 2.108 64.189 62.100 -0.031 0.000 1.137 150 T CB -0.569 68.300 68.868 0.002 0.000 0.860 150 T HN 0.719 nan 8.240 nan 0.000 0.468 151 Q N -0.342 119.437 119.800 -0.034 0.000 2.049 151 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 151 Q C 1.916 177.896 176.000 -0.033 0.000 0.971 151 Q CA 1.625 57.411 55.803 -0.027 0.000 0.833 151 Q CB -0.012 28.710 28.738 -0.027 0.000 0.896 151 Q HN 0.555 nan 8.270 nan 0.000 0.434 152 D N -0.312 120.060 120.400 -0.047 0.000 2.264 152 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 152 D C 1.747 178.018 176.300 -0.049 0.000 0.966 152 D CA 0.514 54.485 54.000 -0.048 0.000 0.864 152 D CB -0.072 40.690 40.800 -0.063 0.000 0.933 152 D HN 0.329 nan 8.370 nan 0.000 0.499 153 C N 0.657 119.926 119.300 -0.051 0.000 2.435 153 C HA -0.019 4.441 4.460 -0.000 0.000 0.279 153 C C 2.618 177.589 174.990 -0.032 0.000 1.321 153 C CA 0.178 59.167 59.018 -0.048 0.000 1.752 153 C CB -0.642 27.071 27.740 -0.045 0.000 1.959 153 C HN 0.349 nan 8.230 nan 0.000 0.500 154 R N 0.906 121.391 120.500 -0.024 0.000 2.073 154 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 154 R C 2.102 178.391 176.300 -0.018 0.000 1.120 154 R CA 1.151 57.241 56.100 -0.017 0.000 0.967 154 R CB -0.305 29.987 30.300 -0.014 0.000 0.862 154 R HN 0.274 nan 8.270 nan 0.000 0.436 155 K N 0.918 121.306 120.400 -0.021 0.000 2.504 155 K HA 0.027 4.347 4.320 -0.000 0.000 0.195 155 K C 0.312 176.900 176.600 -0.019 0.000 1.036 155 K CA 0.291 56.567 56.287 -0.018 0.000 0.984 155 K CB 0.038 32.527 32.500 -0.018 0.000 0.788 155 K HN -0.108 nan 8.250 nan 0.000 0.488 156 V N 1.684 121.583 119.914 -0.025 0.000 2.904 156 V HA 0.078 4.198 4.120 -0.000 0.000 0.305 156 V C -0.561 175.520 176.094 -0.021 0.000 1.067 156 V CA -0.611 61.673 62.300 -0.026 0.000 1.044 156 V CB 1.141 32.941 31.823 -0.039 0.000 1.050 156 V HN 0.550 nan 8.190 nan 0.000 0.475 157 D N 6.541 126.930 120.400 -0.018 0.000 2.350 157 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 157 D C -2.085 174.207 176.300 -0.013 0.000 1.119 157 D CA -1.047 52.945 54.000 -0.012 0.000 0.886 157 D CB 0.962 41.758 40.800 -0.008 0.000 1.195 157 D HN 0.388 nan 8.370 nan 0.000 0.437 161 I N 2.056 122.506 120.570 -0.200 0.000 2.441 161 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 161 I C 1.270 177.186 176.117 -0.334 0.000 1.049 161 I CA -0.042 61.055 61.300 -0.339 0.000 1.381 161 I CB 1.536 39.217 38.000 -0.530 0.000 1.409 161 I HN 0.637 nan 8.210 nan 0.000 0.523 162 V N 4.009 123.750 119.914 -0.289 0.000 3.604 162 V HA 0.305 4.425 4.120 -0.000 0.000 0.277 162 V C 0.224 176.149 176.094 -0.283 0.000 1.399 162 V CA -0.045 62.106 62.300 -0.248 0.000 1.034 162 V CB 0.605 32.348 31.823 -0.134 0.000 0.824 162 V HN 0.443 nan 8.190 nan 0.000 0.439 163 V N 1.303 121.030 119.914 -0.311 0.000 2.697 163 V HA 0.512 4.631 4.120 -0.000 0.000 0.300 163 V C -1.120 174.907 176.094 -0.112 0.000 1.115 163 V CA -0.462 61.721 62.300 -0.194 0.000 0.912 163 V CB 1.824 33.607 31.823 -0.066 0.000 1.024 163 V HN 0.219 nan 8.190 nan 0.000 0.431 164 F N 2.360 122.429 119.950 0.199 0.000 2.399 164 F HA 0.437 4.964 4.527 -0.000 0.000 0.342 164 F C 0.677 176.676 175.800 0.332 0.000 1.106 164 F CA -0.353 57.808 58.000 0.267 0.000 1.196 164 F CB 0.461 39.588 39.000 0.211 0.000 1.163 164 F HN 0.624 nan 8.300 nan 0.000 0.547 165 H N 1.986 121.341 119.070 0.475 0.000 2.767 165 H HA 0.181 4.737 4.556 -0.000 0.000 0.316 165 H C 0.540 176.019 175.328 0.251 0.000 1.059 165 H CA 0.054 56.316 56.048 0.357 0.000 1.461 165 H CB 1.029 30.886 29.762 0.157 0.000 1.475 165 H HN 0.682 nan 8.280 nan 0.000 0.531 166 Q N 4.869 124.514 119.800 -0.259 0.000 2.606 166 Q HA 0.426 4.765 4.340 -0.000 0.000 0.215 166 Q C -0.810 174.964 176.000 -0.378 0.000 0.908 166 Q CA 0.503 56.220 55.803 -0.142 0.000 0.908 166 Q CB 0.722 29.523 28.738 0.106 0.000 1.120 166 Q HN 0.623 nan 8.270 nan 0.000 0.628 167 A N 0.968 123.503 122.820 -0.476 0.000 2.566 167 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 167 A C -1.977 175.397 177.584 -0.349 0.000 1.059 167 A CA -0.315 51.524 52.037 -0.330 0.000 0.691 167 A CB 1.193 20.186 19.000 -0.011 0.000 1.282 167 A HN 0.459 nan 8.150 nan 0.000 0.401 168 D N 1.179 121.421 120.400 -0.263 0.000 2.732 168 D HA 0.534 5.174 4.640 -0.000 0.000 0.229 168 D C -0.263 175.951 176.300 -0.142 0.000 1.152 168 D CA -0.383 53.468 54.000 -0.249 0.000 0.854 168 D CB 1.698 42.230 40.800 -0.447 0.000 1.590 168 D HN 0.821 nan 8.370 nan 0.000 0.468 169 I N -1.645 118.854 120.570 -0.119 0.000 2.519 169 I HA 0.639 4.809 4.170 -0.000 0.000 0.287 169 I C 0.762 176.830 176.117 -0.082 0.000 1.047 169 I CA 0.116 61.358 61.300 -0.097 0.000 1.381 169 I CB 0.818 38.757 38.000 -0.101 0.000 1.417 169 I HN 0.825 nan 8.210 nan 0.000 0.540 170 G N 0.000 108.760 108.800 -0.067 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 170 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925