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 1vph_1_F DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHMKVY FDDIYVSTAR QFELVDITDQ VEQIVEKSGI KNGICLIFVA DATA SEQUENCE HSTAAIVANE HERGLMEDIL TKIKEFTEPS RSWKHNLIDD NAHAHLGATF DATA SEQUENCE LGAERVFPVR EGKLVRGTWQ NIFLVELDGP RSERHITVEI LGE 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.211 175.328 -0.195 0.000 0.993 -5 H CA 0.000 55.917 56.048 -0.218 0.000 1.023 -5 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 -4 H N 1.745 120.795 119.070 -0.033 0.000 2.707 -4 H HA 0.149 4.704 4.556 -0.000 0.000 0.359 -4 H C 1.104 176.294 175.328 -0.231 0.000 1.113 -4 H CA 0.505 56.563 56.048 0.017 0.000 1.422 -4 H CB 1.245 31.084 29.762 0.128 0.000 1.443 -4 H HN 0.650 nan 8.280 nan 0.000 0.591 -3 H N 1.428 120.589 119.070 0.152 0.000 2.893 -3 H HA 0.110 4.666 4.556 -0.000 0.000 0.270 -3 H C -0.028 175.073 175.328 -0.377 0.000 1.095 -3 H CA 0.086 56.057 56.048 -0.129 0.000 1.186 -3 H CB 1.023 30.671 29.762 -0.189 0.000 1.562 -3 H HN 0.613 nan 8.280 nan 0.000 0.536 -2 H N -0.773 118.314 119.070 0.027 0.000 2.731 -2 H HA 0.259 4.815 4.556 -0.000 0.000 0.368 -2 H C -0.357 174.712 175.328 -0.432 0.000 1.168 -2 H CA -0.695 55.236 56.048 -0.194 0.000 1.181 -2 H CB 1.213 30.880 29.762 -0.159 0.000 1.743 -2 H HN 0.148 nan 8.280 nan 0.000 0.547 -1 H N 1.377 120.319 119.070 -0.213 0.000 2.815 -1 H HA 0.175 4.731 4.556 -0.000 0.000 0.350 -1 H C -0.132 174.822 175.328 -0.623 0.000 1.080 -1 H CA 0.661 56.551 56.048 -0.263 0.000 1.433 -1 H CB 0.296 29.979 29.762 -0.133 0.000 1.432 -1 H HN 0.448 nan 8.280 nan 0.000 0.592 0 H N 1.540 120.663 119.070 0.088 0.000 3.012 0 H HA 0.107 4.663 4.556 -0.000 0.000 0.367 0 H C -0.305 175.034 175.328 0.020 0.000 1.211 0 H CA -0.830 55.220 56.048 0.003 0.000 1.139 0 H CB 1.689 31.381 29.762 -0.117 0.000 1.838 0 H HN 0.558 nan 8.280 nan 0.000 0.550 1 M N 2.211 121.892 119.600 0.134 0.000 2.238 1 M HA 0.248 4.728 4.480 -0.000 0.000 0.347 1 M C -1.164 175.180 176.300 0.073 0.000 1.173 1 M CA 0.374 55.718 55.300 0.075 0.000 1.147 1 M CB 0.311 32.938 32.600 0.044 0.000 1.547 1 M HN 0.478 nan 8.290 nan 0.000 0.455 2 K N 3.724 124.156 120.400 0.052 0.000 2.259 2 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 2 K C -1.448 175.164 176.600 0.020 0.000 0.936 2 K CA -0.985 55.332 56.287 0.050 0.000 0.810 2 K CB 2.585 35.117 32.500 0.053 0.000 1.143 2 K HN 0.568 nan 8.250 nan 0.000 0.427 3 V N 2.686 122.611 119.914 0.019 0.000 2.540 3 V HA 0.364 4.484 4.120 -0.000 0.000 0.302 3 V C -1.474 174.614 176.094 -0.010 0.000 1.035 3 V CA -0.890 61.374 62.300 -0.060 0.000 0.873 3 V CB 1.221 32.980 31.823 -0.107 0.000 0.992 3 V HN 0.725 nan 8.190 nan 0.000 0.428 4 Y N 4.819 124.961 120.300 -0.263 0.000 2.421 4 Y HA 0.747 5.296 4.550 -0.000 0.000 0.339 4 Y C -1.478 174.261 175.900 -0.268 0.000 0.996 4 Y CA -1.174 56.830 58.100 -0.160 0.000 1.046 4 Y CB 1.739 40.149 38.460 -0.083 0.000 1.226 4 Y HN 0.522 nan 8.280 nan 0.000 0.445 5 F N 4.216 123.842 119.950 -0.540 0.000 2.492 5 F HA 0.533 5.060 4.527 -0.000 0.000 0.327 5 F C -0.095 175.366 175.800 -0.564 0.000 1.079 5 F CA -0.368 57.402 58.000 -0.382 0.000 0.967 5 F CB 1.743 40.619 39.000 -0.207 0.000 1.169 5 F HN 0.511 nan 8.300 nan 0.000 0.472 6 D N -0.056 120.306 120.400 -0.063 0.000 2.643 6 D HA 0.327 4.967 4.640 -0.000 0.000 0.283 6 D C -1.944 174.359 176.300 0.006 0.000 1.242 6 D CA -0.442 53.517 54.000 -0.070 0.000 0.863 6 D CB 2.304 43.073 40.800 -0.051 0.000 1.382 6 D HN 0.454 nan 8.370 nan 0.000 0.444 7 D N 0.810 121.163 120.400 -0.079 0.000 2.787 7 D HA 0.428 5.068 4.640 -0.000 0.000 0.246 7 D C -0.420 175.619 176.300 -0.436 0.000 1.150 7 D CA -0.278 53.605 54.000 -0.194 0.000 0.864 7 D CB 2.129 42.750 40.800 -0.298 0.000 1.481 7 D HN 0.260 nan 8.370 nan 0.000 0.509 8 I N 2.110 122.483 120.570 -0.327 0.000 2.378 8 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 8 I C -1.038 174.924 176.117 -0.259 0.000 0.992 8 I CA -0.785 60.358 61.300 -0.260 0.000 1.154 8 I CB 0.968 38.926 38.000 -0.070 0.000 1.315 8 I HN 0.165 nan 8.210 nan 0.000 0.448 9 Y N 5.413 125.769 120.300 0.094 0.000 2.335 9 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 9 Y C -0.051 175.888 175.900 0.065 0.000 0.977 9 Y CA -1.016 57.132 58.100 0.079 0.000 1.114 9 Y CB 1.718 40.191 38.460 0.021 0.000 1.182 9 Y HN 0.146 nan 8.280 nan 0.000 0.463 10 V N 2.489 122.536 119.914 0.221 0.000 2.735 10 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 10 V C -0.564 175.588 176.094 0.097 0.000 1.061 10 V CA -0.971 61.407 62.300 0.129 0.000 0.913 10 V CB 2.214 34.096 31.823 0.097 0.000 1.005 10 V HN 0.774 nan 8.190 nan 0.000 0.428 11 S N 2.288 118.029 115.700 0.067 0.000 2.454 11 S HA 0.673 5.143 4.470 -0.000 0.000 0.306 11 S C 0.041 174.657 174.600 0.027 0.000 1.100 11 S CA -0.668 57.554 58.200 0.037 0.000 1.087 11 S CB 1.580 64.799 63.200 0.031 0.000 1.019 11 S HN 0.959 nan 8.310 nan 0.000 0.480 12 T N -0.650 113.909 114.554 0.008 0.000 2.859 12 T HA 0.737 5.087 4.350 -0.000 0.000 0.281 12 T C 0.759 175.460 174.700 0.001 0.000 1.005 12 T CA -0.728 61.375 62.100 0.005 0.000 1.025 12 T CB 1.743 70.601 68.868 -0.016 0.000 0.977 12 T HN 0.501 nan 8.240 nan 0.000 0.458 13 A N 2.162 124.989 122.820 0.012 0.000 2.085 13 A HA 0.426 4.746 4.320 -0.000 0.000 0.208 13 A C 1.331 178.920 177.584 0.010 0.000 1.191 13 A CA -0.244 51.801 52.037 0.013 0.000 0.799 13 A CB 0.316 19.329 19.000 0.023 0.000 0.877 13 A HN 0.667 nan 8.150 nan 0.000 0.473 14 R N -1.288 119.220 120.500 0.012 0.000 2.873 14 R HA 0.458 4.798 4.340 -0.000 0.000 0.264 14 R C 0.841 177.128 176.300 -0.022 0.000 1.026 14 R CA -0.110 56.002 56.100 0.019 0.000 1.002 14 R CB 0.782 31.115 30.300 0.055 0.000 1.174 14 R HN 0.638 nan 8.270 nan 0.000 0.488 15 Q N -0.062 119.712 119.800 -0.043 0.000 2.030 15 Q HA -0.014 4.325 4.340 -0.000 0.000 0.204 15 Q C -0.530 175.222 176.000 -0.414 0.000 0.986 15 Q CA 1.847 57.513 55.803 -0.228 0.000 0.843 15 Q CB 0.027 28.623 28.738 -0.236 0.000 0.904 15 Q HN 0.515 nan 8.270 nan 0.000 0.420 16 F N 0.747 120.714 119.950 0.027 0.000 2.427 16 F HA 0.429 4.956 4.527 -0.000 0.000 0.346 16 F C -0.517 175.286 175.800 0.005 0.000 1.120 16 F CA -0.604 57.407 58.000 0.019 0.000 1.033 16 F CB 1.616 40.623 39.000 0.013 0.000 1.126 16 F HN -0.051 nan 8.300 nan 0.000 0.462 17 E N 3.566 123.856 120.200 0.150 0.000 2.372 17 E HA 0.490 4.840 4.350 -0.000 0.000 0.279 17 E C -1.589 175.052 176.600 0.069 0.000 0.946 17 E CA -0.952 55.502 56.400 0.091 0.000 0.769 17 E CB 3.013 32.752 29.700 0.065 0.000 1.230 17 E HN 0.424 nan 8.360 nan 0.000 0.442 18 L N 1.814 123.062 121.223 0.042 0.000 2.305 18 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 18 L C -0.898 176.098 176.870 0.210 0.000 1.013 18 L CA -1.004 53.870 54.840 0.056 0.000 0.819 18 L CB 1.620 43.557 42.059 -0.204 0.000 1.227 18 L HN 0.248 nan 8.230 nan 0.000 0.417 19 V N 2.162 122.247 119.914 0.284 0.000 2.334 19 V HA 0.193 4.312 4.120 -0.000 0.000 0.281 19 V C -0.187 176.061 176.094 0.256 0.000 1.016 19 V CA -0.664 61.778 62.300 0.236 0.000 0.832 19 V CB 1.650 33.555 31.823 0.136 0.000 0.999 19 V HN 0.598 nan 8.190 nan 0.000 0.439 20 D N 4.990 125.506 120.400 0.192 0.000 2.358 20 D HA 0.176 4.816 4.640 -0.000 0.000 0.258 20 D C 0.755 176.991 176.300 -0.106 0.000 1.223 20 D CA -0.067 53.840 54.000 -0.154 0.000 0.886 20 D CB 1.119 41.911 40.800 -0.013 0.000 1.120 20 D HN 0.650 nan 8.370 nan 0.000 0.482 21 I N 0.612 121.082 120.570 -0.166 0.000 3.936 21 I HA 0.125 4.294 4.170 -0.000 0.000 0.330 21 I C 1.083 177.113 176.117 -0.145 0.000 1.509 21 I CA -0.518 60.719 61.300 -0.103 0.000 1.126 21 I CB 0.332 38.298 38.000 -0.056 0.000 1.115 21 I HN 0.024 nan 8.210 nan 0.000 0.424 22 T N 1.145 115.578 114.554 -0.202 0.000 2.684 22 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 22 T C 1.362 175.971 174.700 -0.153 0.000 1.036 22 T CA 2.228 64.203 62.100 -0.208 0.000 1.148 22 T CB -0.267 68.471 68.868 -0.216 0.000 0.863 22 T HN 0.440 nan 8.240 nan 0.000 0.436 23 D N 1.079 121.408 120.400 -0.119 0.000 2.097 23 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 23 D C 2.436 178.693 176.300 -0.071 0.000 0.989 23 D CA 1.099 55.046 54.000 -0.088 0.000 0.827 23 D CB -0.368 40.390 40.800 -0.070 0.000 0.966 23 D HN 0.399 nan 8.370 nan 0.000 0.456 24 Q N 0.226 119.988 119.800 -0.063 0.000 2.096 24 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 24 Q C 2.400 178.369 176.000 -0.051 0.000 0.982 24 Q CA 0.730 56.506 55.803 -0.045 0.000 0.850 24 Q CB -0.420 28.296 28.738 -0.036 0.000 0.901 24 Q HN 0.145 nan 8.270 nan 0.000 0.422 25 V N 0.671 120.535 119.914 -0.083 0.000 2.343 25 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 25 V C 2.041 178.081 176.094 -0.090 0.000 1.051 25 V CA 1.998 64.241 62.300 -0.096 0.000 1.036 25 V CB -0.463 31.257 31.823 -0.172 0.000 0.654 25 V HN 0.362 nan 8.190 nan 0.000 0.451 26 E N -0.419 119.719 120.200 -0.105 0.000 2.077 26 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 26 E C 2.388 178.954 176.600 -0.057 0.000 0.989 26 E CA 1.295 57.642 56.400 -0.087 0.000 0.800 26 E CB -0.095 29.550 29.700 -0.091 0.000 0.746 26 E HN 0.638 nan 8.360 nan 0.000 0.452 27 Q N -0.031 119.743 119.800 -0.044 0.000 2.096 27 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 27 Q C 2.248 178.245 176.000 -0.005 0.000 0.982 27 Q CA 1.286 57.074 55.803 -0.024 0.000 0.850 27 Q CB -0.089 28.641 28.738 -0.013 0.000 0.901 27 Q HN 0.380 nan 8.270 nan 0.000 0.422 28 I N -0.181 120.401 120.570 0.019 0.000 2.179 28 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 28 I C 2.255 178.396 176.117 0.039 0.000 1.088 28 I CA 0.803 62.160 61.300 0.094 0.000 1.357 28 I CB -0.337 37.730 38.000 0.111 0.000 1.051 28 I HN 0.039 nan 8.210 nan 0.000 0.409 29 V N 0.915 120.825 119.914 -0.007 0.000 2.252 29 V HA -0.334 3.785 4.120 -0.000 0.000 0.249 29 V C 2.663 178.705 176.094 -0.086 0.000 1.056 29 V CA 2.401 64.675 62.300 -0.043 0.000 1.022 29 V CB -0.773 31.021 31.823 -0.049 0.000 0.641 29 V HN 0.424 nan 8.190 nan 0.000 0.445 30 E N -0.930 119.226 120.200 -0.074 0.000 2.058 30 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 30 E C 2.360 178.884 176.600 -0.127 0.000 0.997 30 E CA 1.448 57.797 56.400 -0.084 0.000 0.801 30 E CB -0.581 29.083 29.700 -0.059 0.000 0.746 30 E HN 0.651 nan 8.360 nan 0.000 0.450 31 K N 0.844 121.165 120.400 -0.132 0.000 2.147 31 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 31 K C 2.493 178.802 176.600 -0.485 0.000 1.049 31 K CA 1.402 57.575 56.287 -0.189 0.000 0.936 31 K CB -0.859 31.614 32.500 -0.046 0.000 0.722 31 K HN 0.555 nan 8.250 nan 0.000 0.446 32 S N -1.111 114.176 115.700 -0.687 0.000 2.400 32 S HA 0.002 4.472 4.470 -0.000 0.000 0.232 32 S C 1.964 176.269 174.600 -0.492 0.000 1.025 32 S CA 1.654 59.239 58.200 -1.025 0.000 0.993 32 S CB -0.767 62.112 63.200 -0.534 0.000 0.808 32 S HN 1.220 nan 8.310 nan 0.000 0.478 33 G N 0.882 109.512 108.800 -0.284 0.000 2.184 33 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 33 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 33 G C 0.095 174.932 174.900 -0.105 0.000 0.975 33 G CA 0.353 45.358 45.100 -0.158 0.000 0.642 33 G HN 0.634 nan 8.290 nan 0.000 0.536 34 I N 0.592 121.095 120.570 -0.112 0.000 2.496 34 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 34 I C 1.402 177.492 176.117 -0.044 0.000 1.080 34 I CA -0.465 60.799 61.300 -0.059 0.000 1.404 34 I CB 1.131 39.101 38.000 -0.050 0.000 1.403 34 I HN -0.123 nan 8.210 nan 0.000 0.539 35 K N 3.848 124.234 120.400 -0.024 0.000 2.244 35 K HA 0.234 4.554 4.320 -0.000 0.000 0.200 35 K C -0.070 176.523 176.600 -0.012 0.000 1.052 35 K CA 0.755 57.031 56.287 -0.018 0.000 0.980 35 K CB 0.120 32.613 32.500 -0.011 0.000 0.838 35 K HN 0.533 nan 8.250 nan 0.000 0.481 36 N N 0.173 118.869 118.700 -0.008 0.000 2.371 36 N HA 0.455 5.195 4.740 -0.000 0.000 0.291 36 N C -0.167 175.340 175.510 -0.005 0.000 1.053 36 N CA -0.030 53.016 53.050 -0.006 0.000 0.870 36 N CB 2.582 41.064 38.487 -0.008 0.000 1.503 36 N HN 0.205 nan 8.380 nan 0.000 0.485 37 G N 0.642 109.441 108.800 -0.001 0.000 2.512 37 G HA2 0.317 4.277 3.960 -0.000 0.000 0.181 37 G HA3 0.317 4.277 3.960 -0.000 0.000 0.181 37 G C -1.657 173.249 174.900 0.010 0.000 1.173 37 G CA -0.579 44.521 45.100 -0.000 0.000 0.988 37 G HN 0.550 nan 8.290 nan 0.000 0.485 38 I N -2.499 118.078 120.570 0.011 0.000 2.969 38 I HA 0.796 4.966 4.170 -0.000 0.000 0.307 38 I C -0.859 175.278 176.117 0.033 0.000 1.149 38 I CA -1.219 60.100 61.300 0.032 0.000 1.008 38 I CB 2.314 40.329 38.000 0.025 0.000 1.232 38 I HN 0.742 nan 8.210 nan 0.000 0.435 39 C N 5.798 125.143 119.300 0.075 0.000 2.316 39 C HA 0.712 5.172 4.460 -0.000 0.000 0.324 39 C C -0.609 174.446 174.990 0.109 0.000 1.226 39 C CA -0.501 58.558 59.018 0.068 0.000 1.450 39 C CB 0.413 28.191 27.740 0.064 0.000 2.123 39 C HN 0.766 nan 8.230 nan 0.000 0.454 40 L N 7.584 128.849 121.223 0.070 0.000 2.276 40 L HA 0.718 5.058 4.340 -0.000 0.000 0.286 40 L C -0.653 176.290 176.870 0.122 0.000 1.061 40 L CA 0.161 55.065 54.840 0.107 0.000 0.807 40 L CB 0.857 42.959 42.059 0.071 0.000 1.177 40 L HN 0.640 nan 8.230 nan 0.000 0.429 41 I N 6.502 127.170 120.570 0.162 0.000 2.382 41 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 41 I C -0.964 175.272 176.117 0.197 0.000 1.002 41 I CA -0.126 61.257 61.300 0.139 0.000 1.135 41 I CB 1.390 39.442 38.000 0.087 0.000 1.288 41 I HN 0.514 nan 8.210 nan 0.000 0.448 42 F N 7.644 127.600 119.950 0.009 0.000 2.574 42 F HA 0.736 5.263 4.527 -0.000 0.000 0.313 42 F C -1.024 174.740 175.800 -0.060 0.000 1.130 42 F CA -0.911 57.084 58.000 -0.008 0.000 0.936 42 F CB 1.581 40.575 39.000 -0.009 0.000 1.219 42 F HN 0.208 nan 8.300 nan 0.000 0.445 43 V N 3.749 123.195 119.914 -0.779 0.000 2.459 43 V HA 0.804 4.924 4.120 -0.000 0.000 0.295 43 V C 0.428 175.917 176.094 -1.008 0.000 1.029 43 V CA -0.051 61.895 62.300 -0.590 0.000 0.874 43 V CB 0.898 32.619 31.823 -0.170 0.000 0.985 43 V HN 1.085 nan 8.190 nan 0.000 0.438 44 A N 2.884 125.342 122.820 -0.603 0.000 2.235 44 A HA 0.144 4.464 4.320 -0.000 0.000 0.208 44 A C 0.835 178.231 177.584 -0.314 0.000 1.172 44 A CA 0.351 52.195 52.037 -0.321 0.000 0.786 44 A CB -0.843 18.113 19.000 -0.073 0.000 0.804 44 A HN 0.939 nan 8.150 nan 0.000 0.479 45 H N -0.207 118.773 119.070 -0.149 0.000 2.481 45 H HA 0.280 4.836 4.556 -0.000 0.000 0.339 45 H C 1.062 176.319 175.328 -0.117 0.000 1.131 45 H CA 0.455 56.444 56.048 -0.098 0.000 1.301 45 H CB 1.425 31.127 29.762 -0.100 0.000 1.476 45 H HN 0.331 nan 8.280 nan 0.000 0.529 46 S N -0.321 115.400 115.700 0.035 0.000 2.556 46 S HA -0.045 4.425 4.470 -0.000 0.000 0.216 46 S C 1.080 175.559 174.600 -0.201 0.000 0.970 46 S CA 0.293 58.475 58.200 -0.030 0.000 0.912 46 S CB -0.154 63.087 63.200 0.069 0.000 0.790 46 S HN 0.698 nan 8.310 nan 0.000 0.504 47 T N -1.727 112.688 114.554 -0.232 0.000 3.200 47 T HA 0.745 5.095 4.350 -0.000 0.000 0.284 47 T C 0.157 174.743 174.700 -0.191 0.000 1.009 47 T CA 0.113 62.010 62.100 -0.338 0.000 0.907 47 T CB 0.503 69.114 68.868 -0.429 0.000 1.120 47 T HN 0.514 nan 8.240 nan 0.000 0.534 48 A N 0.523 123.278 122.820 -0.109 0.000 2.485 48 A HA 1.055 5.375 4.320 -0.000 0.000 0.292 48 A C -0.703 176.863 177.584 -0.030 0.000 1.147 48 A CA -0.652 51.344 52.037 -0.068 0.000 0.750 48 A CB 1.468 20.412 19.000 -0.094 0.000 1.331 48 A HN 0.955 nan 8.150 nan 0.000 0.419 49 A N -0.236 122.582 122.820 -0.004 0.000 2.583 49 A HA 0.772 5.092 4.320 -0.000 0.000 0.289 49 A C -1.611 175.992 177.584 0.032 0.000 1.151 49 A CA -0.420 51.619 52.037 0.003 0.000 0.695 49 A CB 0.974 19.993 19.000 0.032 0.000 1.290 49 A HN 0.718 nan 8.150 nan 0.000 0.419 50 I N 1.475 122.070 120.570 0.042 0.000 2.436 50 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 50 I C -0.139 176.056 176.117 0.129 0.000 1.010 50 I CA -0.455 60.901 61.300 0.093 0.000 1.098 50 I CB 1.039 39.088 38.000 0.081 0.000 1.266 50 I HN 0.740 nan 8.210 nan 0.000 0.434 51 V N 2.620 122.647 119.914 0.188 0.000 3.141 51 V HA 1.045 5.164 4.120 -0.000 0.000 0.312 51 V C -0.651 175.633 176.094 0.317 0.000 1.157 51 V CA -0.877 61.546 62.300 0.206 0.000 1.041 51 V CB 2.030 33.938 31.823 0.142 0.000 1.071 51 V HN 0.838 nan 8.190 nan 0.000 0.441 52 A N 1.690 124.692 122.820 0.302 0.000 2.381 52 A HA 0.900 5.220 4.320 -0.000 0.000 0.299 52 A C -0.647 177.134 177.584 0.329 0.000 1.049 52 A CA -0.532 51.735 52.037 0.384 0.000 0.715 52 A CB 1.271 20.544 19.000 0.456 0.000 1.222 52 A HN 1.078 nan 8.150 nan 0.000 0.428 53 N N 0.130 119.090 118.700 0.434 0.000 3.441 53 N HA 0.151 4.891 4.740 -0.000 0.000 0.313 53 N C -1.393 174.378 175.510 0.435 0.000 1.526 53 N CA -0.463 52.783 53.050 0.325 0.000 0.871 53 N CB 1.126 39.714 38.487 0.169 0.000 1.779 53 N HN 0.782 nan 8.380 nan 0.000 0.529 54 E N 0.426 120.818 120.200 0.320 0.000 2.289 54 E HA 0.046 4.396 4.350 -0.000 0.000 0.278 54 E C -0.855 175.987 176.600 0.402 0.000 1.032 54 E CA -0.145 56.471 56.400 0.360 0.000 0.854 54 E CB 0.405 30.255 29.700 0.250 0.000 1.046 54 E HN 0.413 nan 8.360 nan 0.000 0.409 55 H N 4.257 123.558 119.070 0.385 0.000 3.118 55 H HA 0.111 4.667 4.556 -0.000 0.000 0.266 55 H C -0.909 174.555 175.328 0.227 0.000 1.465 55 H CA -0.137 56.142 56.048 0.384 0.000 1.460 55 H CB 0.174 30.106 29.762 0.283 0.000 1.661 55 H HN 0.295 nan 8.280 nan 0.000 0.516 56 E N 4.060 124.381 120.200 0.201 0.000 2.263 56 E HA 0.113 4.463 4.350 -0.000 0.000 0.268 56 E C 0.284 176.905 176.600 0.036 0.000 0.884 56 E CA -0.777 55.712 56.400 0.149 0.000 0.766 56 E CB 0.929 30.683 29.700 0.091 0.000 1.196 56 E HN 0.591 nan 8.360 nan 0.000 0.416 57 R N 2.235 122.768 120.500 0.054 0.000 2.096 57 R HA -0.097 4.243 4.340 -0.000 0.000 0.240 57 R C 1.940 178.226 176.300 -0.024 0.000 1.139 57 R CA 2.011 58.114 56.100 0.006 0.000 0.952 57 R CB -0.857 29.467 30.300 0.040 0.000 0.854 57 R HN 0.666 nan 8.270 nan 0.000 0.436 58 G N 0.558 109.351 108.800 -0.012 0.000 2.459 58 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.217 58 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.217 58 G C 1.317 176.188 174.900 -0.048 0.000 1.183 58 G CA 0.786 45.870 45.100 -0.026 0.000 0.776 58 G HN 0.277 nan 8.290 nan 0.000 0.552 59 L N 0.436 121.630 121.223 -0.049 0.000 2.083 59 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 59 L C 2.858 179.657 176.870 -0.118 0.000 1.083 59 L CA 1.652 56.450 54.840 -0.070 0.000 0.752 59 L CB -0.419 41.610 42.059 -0.050 0.000 0.899 59 L HN 0.270 nan 8.230 nan 0.000 0.433 60 M N -1.160 118.349 119.600 -0.151 0.000 2.108 60 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 60 M C 2.150 178.356 176.300 -0.156 0.000 1.066 60 M CA 1.993 57.158 55.300 -0.225 0.000 1.107 60 M CB -0.374 32.071 32.600 -0.258 0.000 1.356 60 M HN 0.187 nan 8.290 nan 0.000 0.406 61 E N 0.160 120.297 120.200 -0.105 0.000 2.106 61 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 61 E C 1.554 178.099 176.600 -0.092 0.000 0.984 61 E CA 1.363 57.713 56.400 -0.084 0.000 0.806 61 E CB -0.721 28.944 29.700 -0.059 0.000 0.750 61 E HN 0.589 nan 8.360 nan 0.000 0.458 62 D N 0.301 120.648 120.400 -0.087 0.000 2.104 62 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 62 D C 2.072 178.315 176.300 -0.096 0.000 0.994 62 D CA 1.056 55.006 54.000 -0.083 0.000 0.830 62 D CB -0.385 40.372 40.800 -0.072 0.000 0.959 62 D HN 0.295 nan 8.370 nan 0.000 0.452 63 I N 0.657 121.159 120.570 -0.113 0.000 2.163 63 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 63 I C 2.473 178.528 176.117 -0.104 0.000 1.085 63 I CA 0.885 62.115 61.300 -0.116 0.000 1.347 63 I CB -0.169 37.734 38.000 -0.160 0.000 1.044 63 I HN -0.024 nan 8.210 nan 0.000 0.408 64 L N -0.337 120.819 121.223 -0.112 0.000 2.141 64 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 64 L C 2.570 179.325 176.870 -0.192 0.000 1.094 64 L CA 1.251 56.021 54.840 -0.116 0.000 0.763 64 L CB -0.810 41.198 42.059 -0.085 0.000 0.908 64 L HN 0.260 nan 8.230 nan 0.000 0.437 65 T N -0.659 113.799 114.554 -0.160 0.000 2.737 65 T HA -0.201 4.149 4.350 -0.000 0.000 0.265 65 T C 1.909 176.535 174.700 -0.125 0.000 1.038 65 T CA 1.373 63.376 62.100 -0.162 0.000 1.144 65 T CB -0.067 68.731 68.868 -0.116 0.000 0.866 65 T HN 0.062 nan 8.240 nan 0.000 0.434 66 K N 1.399 121.744 120.400 -0.092 0.000 2.032 66 K HA 0.008 4.327 4.320 -0.000 0.000 0.209 66 K C 2.028 178.612 176.600 -0.026 0.000 1.048 66 K CA 1.346 57.596 56.287 -0.061 0.000 0.927 66 K CB -0.824 31.633 32.500 -0.073 0.000 0.712 66 K HN 0.357 nan 8.250 nan 0.000 0.441 67 I N 0.453 121.002 120.570 -0.035 0.000 2.151 67 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 67 I C 2.268 178.417 176.117 0.054 0.000 1.080 67 I CA 1.551 62.879 61.300 0.045 0.000 1.339 67 I CB -0.320 37.718 38.000 0.062 0.000 1.039 67 I HN 0.039 nan 8.210 nan 0.000 0.409 68 K N 0.241 120.564 120.400 -0.128 0.000 2.032 68 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 68 K C 1.916 178.477 176.600 -0.065 0.000 1.048 68 K CA 1.632 57.788 56.287 -0.218 0.000 0.927 68 K CB -0.640 31.553 32.500 -0.511 0.000 0.712 68 K HN 0.546 nan 8.250 nan 0.000 0.441 69 E N -0.943 119.233 120.200 -0.041 0.000 2.110 69 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 69 E C 1.901 178.552 176.600 0.085 0.000 0.988 69 E CA 1.391 57.795 56.400 0.008 0.000 0.804 69 E CB -0.253 29.446 29.700 -0.001 0.000 0.745 69 E HN 0.415 nan 8.360 nan 0.000 0.458 70 F N 1.529 121.450 119.950 -0.048 0.000 2.146 70 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 70 F C 2.511 178.311 175.800 -0.000 0.000 1.096 70 F CA 1.905 59.869 58.000 -0.061 0.000 1.275 70 F CB -0.361 38.560 39.000 -0.133 0.000 1.008 70 F HN -0.042 nan 8.300 nan 0.000 0.480 71 T N -2.963 111.599 114.554 0.015 0.000 3.051 71 T HA 0.097 4.447 4.350 -0.000 0.000 0.255 71 T C 0.342 175.199 174.700 0.262 0.000 1.085 71 T CA 0.399 62.505 62.100 0.010 0.000 1.109 71 T CB -0.454 68.528 68.868 0.190 0.000 0.921 71 T HN 0.415 nan 8.240 nan 0.000 0.488 72 E N 1.483 121.800 120.200 0.194 0.000 2.414 72 E HA -0.112 4.238 4.350 -0.000 0.000 0.173 72 E C -2.164 174.581 176.600 0.242 0.000 1.551 72 E CA 0.117 56.630 56.400 0.188 0.000 0.661 72 E CB -1.368 28.445 29.700 0.187 0.000 1.108 72 E HN 0.432 nan 8.360 nan 0.000 0.365 73 P HA -0.182 nan 4.420 nan 0.000 0.220 73 P C 1.421 178.770 177.300 0.081 0.000 1.148 73 P CA 1.702 64.763 63.100 -0.065 0.000 0.803 73 P CB 0.138 31.616 31.700 -0.369 0.000 0.782 74 S N -2.025 113.693 115.700 0.030 0.000 2.593 74 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 74 S C 0.971 175.549 174.600 -0.037 0.000 0.966 74 S CA -0.452 57.753 58.200 0.008 0.000 0.914 74 S CB -0.548 62.641 63.200 -0.018 0.000 0.776 74 S HN -0.010 nan 8.310 nan 0.000 0.523 75 R N 1.366 121.813 120.500 -0.088 0.000 2.539 75 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 75 R C -0.564 175.552 176.300 -0.308 0.000 1.077 75 R CA -0.019 55.878 56.100 -0.338 0.000 1.097 75 R CB 0.358 30.194 30.300 -0.774 0.000 1.018 75 R HN 0.137 nan 8.270 nan 0.000 0.483 76 S N 4.266 119.784 115.700 -0.303 0.000 4.069 76 S HA 0.052 4.522 4.470 -0.000 0.000 0.192 76 S C -0.892 173.639 174.600 -0.115 0.000 1.441 76 S CA -0.331 57.783 58.200 -0.143 0.000 0.994 76 S CB -0.438 62.697 63.200 -0.108 0.000 1.456 76 S HN 0.393 nan 8.310 nan 0.000 0.458 77 W N 1.891 123.218 121.300 0.044 0.000 2.158 77 W HA 0.149 4.809 4.660 -0.000 0.000 0.339 77 W C 1.445 177.995 176.519 0.051 0.000 1.294 77 W CA -0.985 56.390 57.345 0.051 0.000 1.231 77 W CB 0.558 30.065 29.460 0.078 0.000 1.143 77 W HN 0.183 nan 8.180 nan 0.000 0.571 78 K N 0.940 121.538 120.400 0.331 0.000 2.097 78 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 78 K C 1.665 178.362 176.600 0.161 0.000 1.049 78 K CA 1.672 58.070 56.287 0.185 0.000 0.933 78 K CB -0.716 31.871 32.500 0.145 0.000 0.717 78 K HN 0.607 nan 8.250 nan 0.000 0.442 79 H N 1.798 120.924 119.070 0.094 0.000 2.457 79 H HA -0.050 4.506 4.556 -0.000 0.000 0.297 79 H C 1.324 176.684 175.328 0.054 0.000 1.092 79 H CA 1.504 57.564 56.048 0.020 0.000 1.309 79 H CB 0.043 29.763 29.762 -0.071 0.000 1.382 79 H HN 0.150 nan 8.280 nan 0.000 0.535 80 N N 0.131 118.883 118.700 0.087 0.000 2.512 80 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 80 N C 1.733 177.229 175.510 -0.024 0.000 1.073 80 N CA 0.511 53.583 53.050 0.037 0.000 0.911 80 N CB -0.101 38.477 38.487 0.151 0.000 0.964 80 N HN 0.448 nan 8.380 nan 0.000 0.447 81 L N -0.099 121.107 121.223 -0.028 0.000 2.131 81 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 81 L C 1.733 178.555 176.870 -0.080 0.000 1.092 81 L CA 1.073 55.891 54.840 -0.037 0.000 0.759 81 L CB -0.172 41.877 42.059 -0.016 0.000 0.903 81 L HN 0.132 nan 8.230 nan 0.000 0.435 82 I N -1.924 118.544 120.570 -0.170 0.000 2.810 82 I HA 0.061 4.231 4.170 -0.000 0.000 0.262 82 I C 0.055 176.048 176.117 -0.205 0.000 1.131 82 I CA 0.354 61.539 61.300 -0.192 0.000 1.453 82 I CB 0.531 38.382 38.000 -0.249 0.000 1.161 82 I HN 0.095 nan 8.210 nan 0.000 0.444 83 D N 0.117 120.328 120.400 -0.314 0.000 2.871 83 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 83 D C -1.092 175.165 176.300 -0.071 0.000 1.292 83 D CA -0.531 53.362 54.000 -0.178 0.000 0.869 83 D CB 1.074 41.770 40.800 -0.174 0.000 1.663 83 D HN 0.068 nan 8.370 nan 0.000 0.557 84 D N 1.938 122.360 120.400 0.038 0.000 2.652 84 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 84 D C 0.238 176.651 176.300 0.188 0.000 1.232 84 D CA -0.122 53.945 54.000 0.113 0.000 0.863 84 D CB -0.569 40.288 40.800 0.094 0.000 1.023 84 D HN 0.287 nan 8.370 nan 0.000 0.474 85 N N -1.158 117.669 118.700 0.211 0.000 2.377 85 N HA 0.197 4.937 4.740 -0.000 0.000 0.259 85 N C 1.137 176.692 175.510 0.075 0.000 1.332 85 N CA -0.075 53.007 53.050 0.054 0.000 0.877 85 N CB 0.040 38.521 38.487 -0.010 0.000 1.299 85 N HN 0.077 nan 8.380 nan 0.000 0.501 86 A N 1.601 124.604 122.820 0.305 0.000 1.927 86 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 86 A C 2.032 179.569 177.584 -0.079 0.000 1.185 86 A CA 1.977 54.110 52.037 0.160 0.000 0.639 86 A CB -1.375 17.751 19.000 0.210 0.000 0.820 86 A HN 0.728 nan 8.150 nan 0.000 0.451 87 H N -1.149 117.979 119.070 0.097 0.000 2.387 87 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 87 H C 2.115 177.476 175.328 0.055 0.000 1.099 87 H CA 1.609 57.693 56.048 0.060 0.000 1.315 87 H CB -0.842 29.055 29.762 0.225 0.000 1.380 87 H HN 0.424 nan 8.280 nan 0.000 0.513 88 A N 2.280 124.698 122.820 -0.670 0.000 1.898 88 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 88 A C 2.224 179.662 177.584 -0.243 0.000 1.181 88 A CA 1.234 53.043 52.037 -0.380 0.000 0.620 88 A CB -0.786 17.890 19.000 -0.539 0.000 0.819 88 A HN 0.527 nan 8.150 nan 0.000 0.442 89 H N -0.140 118.792 119.070 -0.231 0.000 2.353 89 H HA -0.059 4.496 4.556 -0.000 0.000 0.300 89 H C 2.111 177.365 175.328 -0.123 0.000 1.090 89 H CA 1.741 57.673 56.048 -0.194 0.000 1.327 89 H CB -0.295 29.279 29.762 -0.315 0.000 1.383 89 H HN 0.416 nan 8.280 nan 0.000 0.508 90 L N -0.230 120.975 121.223 -0.031 0.000 2.017 90 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 90 L C 2.910 179.886 176.870 0.176 0.000 1.073 90 L CA 1.195 56.030 54.840 -0.008 0.000 0.745 90 L CB -0.779 41.129 42.059 -0.252 0.000 0.894 90 L HN 0.284 nan 8.230 nan 0.000 0.432 91 G N -0.450 108.438 108.800 0.146 0.000 2.421 91 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 91 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 91 G C 1.780 176.794 174.900 0.190 0.000 1.171 91 G CA 0.811 46.044 45.100 0.223 0.000 0.775 91 G HN 0.464 nan 8.290 nan 0.000 0.543 92 A N 0.156 123.033 122.820 0.096 0.000 1.933 92 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 92 A C 2.521 180.152 177.584 0.079 0.000 1.175 92 A CA 2.478 54.546 52.037 0.052 0.000 0.628 92 A CB -0.920 18.064 19.000 -0.025 0.000 0.814 92 A HN 0.304 nan 8.150 nan 0.000 0.444 93 T N -0.964 113.656 114.554 0.111 0.000 2.777 93 T HA -0.071 4.278 4.350 -0.000 0.000 0.266 93 T C 1.522 176.261 174.700 0.065 0.000 1.040 93 T CA 1.551 63.694 62.100 0.071 0.000 1.141 93 T CB -0.371 68.540 68.868 0.073 0.000 0.868 93 T HN 0.408 nan 8.240 nan 0.000 0.444 94 F N 0.768 120.757 119.950 0.065 0.000 2.206 94 F HA 0.166 4.692 4.527 -0.000 0.000 0.298 94 F C 2.035 177.851 175.800 0.025 0.000 1.090 94 F CA 0.764 58.806 58.000 0.070 0.000 1.323 94 F CB -0.314 38.778 39.000 0.152 0.000 1.028 94 F HN 0.074 nan 8.300 nan 0.000 0.492 95 L N -1.134 120.208 121.223 0.199 0.000 2.162 95 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 95 L C 0.984 177.893 176.870 0.065 0.000 1.086 95 L CA 0.588 55.495 54.840 0.111 0.000 0.778 95 L CB -0.868 41.249 42.059 0.098 0.000 0.928 95 L HN 0.244 nan 8.230 nan 0.000 0.446 96 G N -1.295 107.533 108.800 0.047 0.000 2.675 96 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 96 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 96 G C 0.159 175.054 174.900 -0.008 0.000 1.215 96 G CA -0.396 44.715 45.100 0.020 0.000 0.777 96 G HN 0.183 nan 8.290 nan 0.000 0.638 97 A N 0.420 123.208 122.820 -0.053 0.000 2.218 97 A HA 0.529 4.849 4.320 -0.000 0.000 0.209 97 A C 1.000 178.476 177.584 -0.180 0.000 1.168 97 A CA 2.068 53.986 52.037 -0.198 0.000 0.804 97 A CB -0.125 18.640 19.000 -0.391 0.000 0.834 97 A HN 1.600 nan 8.150 nan 0.000 0.482 98 E N -0.431 119.774 120.200 0.009 0.000 2.413 98 E HA 0.562 4.912 4.350 -0.000 0.000 0.277 98 E C -1.538 175.141 176.600 0.131 0.000 0.958 98 E CA -0.906 55.565 56.400 0.118 0.000 0.779 98 E CB 1.217 31.089 29.700 0.287 0.000 1.278 98 E HN 0.013 nan 8.360 nan 0.000 0.456 99 R N 0.481 121.087 120.500 0.178 0.000 2.795 99 R HA 0.671 5.011 4.340 -0.000 0.000 0.275 99 R C -0.934 175.509 176.300 0.239 0.000 0.981 99 R CA -1.064 55.153 56.100 0.195 0.000 0.917 99 R CB 2.163 32.644 30.300 0.300 0.000 1.202 99 R HN 0.450 nan 8.270 nan 0.000 0.469 100 V N 2.968 122.975 119.914 0.154 0.000 2.540 100 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 100 V C -0.910 175.246 176.094 0.104 0.000 1.035 100 V CA -0.633 61.766 62.300 0.165 0.000 0.873 100 V CB 1.581 33.448 31.823 0.074 0.000 0.992 100 V HN 0.488 nan 8.190 nan 0.000 0.428 101 F N 4.836 124.795 119.950 0.015 0.000 2.538 101 F HA 0.693 5.220 4.527 -0.000 0.000 0.325 101 F C -2.219 173.581 175.800 0.000 0.000 1.066 101 F CA -2.537 55.468 58.000 0.009 0.000 0.946 101 F CB 2.087 41.091 39.000 0.006 0.000 1.199 101 F HN 0.298 nan 8.300 nan 0.000 0.473 102 P HA 0.263 nan 4.420 nan 0.000 0.274 102 P C -1.188 176.173 177.300 0.102 0.000 1.231 102 P CA -0.269 62.885 63.100 0.090 0.000 0.790 102 P CB 0.919 32.648 31.700 0.049 0.000 0.951 103 V N 3.239 123.186 119.914 0.055 0.000 2.444 103 V HA 0.537 4.656 4.120 -0.000 0.000 0.294 103 V C 0.117 176.220 176.094 0.015 0.000 1.022 103 V CA -0.422 61.896 62.300 0.030 0.000 0.850 103 V CB 1.261 33.092 31.823 0.014 0.000 0.992 103 V HN 0.486 nan 8.190 nan 0.000 0.426 104 R N 3.089 123.595 120.500 0.010 0.000 2.574 104 R HA 0.448 4.787 4.340 -0.000 0.000 0.288 104 R C -0.518 175.780 176.300 -0.004 0.000 1.004 104 R CA -0.474 55.628 56.100 0.003 0.000 0.895 104 R CB 1.239 31.543 30.300 0.006 0.000 1.191 104 R HN 0.663 nan 8.270 nan 0.000 0.444 105 E N 2.318 122.514 120.200 -0.007 0.000 2.328 105 E HA -0.240 4.110 4.350 -0.000 0.000 0.233 105 E C 0.555 177.146 176.600 -0.015 0.000 1.219 105 E CA 1.609 58.003 56.400 -0.010 0.000 0.717 105 E CB -1.559 28.136 29.700 -0.010 0.000 1.210 105 E HN 1.125 nan 8.360 nan 0.000 0.381 106 G N -0.470 108.319 108.800 -0.017 0.000 2.179 106 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.260 106 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.260 106 G C 0.166 175.049 174.900 -0.028 0.000 0.977 106 G CA 0.883 45.967 45.100 -0.026 0.000 0.641 106 G HN 0.555 nan 8.290 nan 0.000 0.533 107 K N -0.176 120.212 120.400 -0.020 0.000 2.259 107 K HA 0.767 5.087 4.320 -0.000 0.000 0.249 107 K C -0.368 176.227 176.600 -0.008 0.000 0.942 107 K CA -1.361 54.913 56.287 -0.021 0.000 0.816 107 K CB 2.527 35.016 32.500 -0.019 0.000 1.155 107 K HN 0.341 nan 8.250 nan 0.000 0.428 108 L N 2.873 124.085 121.223 -0.017 0.000 2.477 108 L HA 0.078 4.417 4.340 -0.000 0.000 0.272 108 L C -0.840 176.057 176.870 0.045 0.000 1.157 108 L CA 0.050 54.892 54.840 0.003 0.000 0.889 108 L CB 0.807 42.826 42.059 -0.066 0.000 1.158 108 L HN 0.455 nan 8.230 nan 0.000 0.473 109 V N 7.336 127.314 119.914 0.106 0.000 2.427 109 V HA 0.500 4.620 4.120 -0.000 0.000 0.268 109 V C 0.313 176.531 176.094 0.207 0.000 1.046 109 V CA -0.204 62.160 62.300 0.106 0.000 0.970 109 V CB 0.152 32.022 31.823 0.078 0.000 1.001 109 V HN 0.968 nan 8.190 nan 0.000 0.476 110 R N 3.382 123.966 120.500 0.141 0.000 2.716 110 R HA 0.695 5.035 4.340 -0.000 0.000 0.271 110 R C -0.053 176.290 176.300 0.072 0.000 1.028 110 R CA -0.785 55.429 56.100 0.189 0.000 0.883 110 R CB 1.286 31.756 30.300 0.285 0.000 1.250 110 R HN 0.638 nan 8.270 nan 0.000 0.465 111 G N -0.014 108.834 108.800 0.079 0.000 2.569 111 G HA2 0.212 4.171 3.960 -0.000 0.000 0.249 111 G HA3 0.212 4.171 3.960 -0.000 0.000 0.249 111 G C 0.477 175.319 174.900 -0.097 0.000 1.216 111 G CA -0.264 44.847 45.100 0.018 0.000 0.845 111 G HN 0.594 nan 8.290 nan 0.000 0.568 112 T N 0.357 114.725 114.554 -0.311 0.000 2.737 112 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 112 T C 0.848 175.119 174.700 -0.714 0.000 1.040 112 T CA 1.319 62.985 62.100 -0.723 0.000 1.142 112 T CB -0.087 67.915 68.868 -1.443 0.000 0.861 112 T HN 0.597 nan 8.240 nan 0.000 0.456 113 W N 1.785 123.126 121.300 0.068 0.000 2.862 113 W HA 0.441 5.101 4.660 -0.000 0.000 0.426 113 W C 0.506 177.097 176.519 0.120 0.000 0.950 113 W CA -0.709 56.689 57.345 0.089 0.000 2.150 113 W CB -0.334 29.173 29.460 0.078 0.000 1.161 113 W HN 0.233 nan 8.180 nan 0.000 0.696 114 Q N 1.897 121.825 119.800 0.213 0.000 2.456 114 Q HA 0.203 4.542 4.340 -0.000 0.000 0.252 114 Q C -0.682 175.423 176.000 0.175 0.000 1.042 114 Q CA -0.032 55.911 55.803 0.233 0.000 0.766 114 Q CB 0.585 29.458 28.738 0.225 0.000 1.196 114 Q HN -0.102 nan 8.270 nan 0.000 0.504 115 N N 2.188 120.991 118.700 0.171 0.000 2.443 115 N HA 0.516 5.256 4.740 -0.000 0.000 0.293 115 N C -0.912 174.526 175.510 -0.120 0.000 1.159 115 N CA -0.400 52.622 53.050 -0.047 0.000 0.904 115 N CB 1.347 39.744 38.487 -0.150 0.000 1.214 115 N HN 0.455 nan 8.380 nan 0.000 0.513 116 I N 1.577 121.960 120.570 -0.313 0.000 2.336 116 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 116 I C -0.846 175.048 176.117 -0.371 0.000 0.991 116 I CA -0.377 60.802 61.300 -0.203 0.000 1.227 116 I CB 0.469 38.323 38.000 -0.244 0.000 1.366 116 I HN 0.227 nan 8.210 nan 0.000 0.466 117 F N 5.872 125.859 119.950 0.062 0.000 2.540 117 F HA 0.418 4.944 4.527 -0.000 0.000 0.317 117 F C -0.224 175.602 175.800 0.043 0.000 1.104 117 F CA -0.863 57.168 58.000 0.051 0.000 0.913 117 F CB 1.827 40.856 39.000 0.048 0.000 1.170 117 F HN 0.230 nan 8.300 nan 0.000 0.450 118 L N 4.366 125.723 121.223 0.223 0.000 2.360 118 L HA 0.553 4.893 4.340 -0.000 0.000 0.276 118 L C -0.872 176.089 176.870 0.152 0.000 1.121 118 L CA -0.107 54.822 54.840 0.148 0.000 0.845 118 L CB 0.663 42.782 42.059 0.099 0.000 1.143 118 L HN 0.378 nan 8.230 nan 0.000 0.452 119 V N 4.728 124.703 119.914 0.102 0.000 2.318 119 V HA 0.351 4.471 4.120 -0.000 0.000 0.271 119 V C -0.087 176.029 176.094 0.037 0.000 1.030 119 V CA -0.627 61.716 62.300 0.072 0.000 0.844 119 V CB 0.817 32.679 31.823 0.065 0.000 1.015 119 V HN 0.802 nan 8.190 nan 0.000 0.460 120 E N 4.529 124.748 120.200 0.031 0.000 2.146 120 E HA 0.441 4.790 4.350 -0.000 0.000 0.282 120 E C 0.020 176.605 176.600 -0.025 0.000 0.989 120 E CA -0.160 56.224 56.400 -0.025 0.000 0.799 120 E CB 1.233 30.914 29.700 -0.032 0.000 1.088 120 E HN 0.603 nan 8.360 nan 0.000 0.397 121 L N 3.200 124.367 121.223 -0.094 0.000 2.858 121 L HA 0.363 4.703 4.340 -0.000 0.000 0.251 121 L C 0.319 176.970 176.870 -0.365 0.000 1.149 121 L CA 0.092 54.837 54.840 -0.158 0.000 0.955 121 L CB 0.550 42.616 42.059 0.012 0.000 1.289 121 L HN 0.470 nan 8.230 nan 0.000 0.542 122 D N 0.592 120.817 120.400 -0.291 0.000 2.992 122 D HA 0.220 4.860 4.640 -0.000 0.000 0.372 122 D C 0.498 176.684 176.300 -0.191 0.000 1.374 122 D CA -0.097 53.749 54.000 -0.257 0.000 0.769 122 D CB 0.597 41.252 40.800 -0.241 0.000 1.215 122 D HN 0.096 nan 8.370 nan 0.000 0.473 123 G N 0.872 109.555 108.800 -0.195 0.000 2.580 123 G HA2 0.484 4.444 3.960 -0.000 0.000 0.278 123 G HA3 0.484 4.444 3.960 -0.000 0.000 0.278 123 G C -2.388 172.457 174.900 -0.092 0.000 1.212 123 G CA -1.067 43.961 45.100 -0.121 0.000 0.939 123 G HN 0.098 nan 8.290 nan 0.000 0.513 124 P HA 0.332 nan 4.420 nan 0.000 0.278 124 P C -0.910 176.361 177.300 -0.048 0.000 1.238 124 P CA -0.344 62.731 63.100 -0.042 0.000 0.794 124 P CB 1.289 32.976 31.700 -0.021 0.000 0.955 125 R N 1.263 121.734 120.500 -0.050 0.000 2.575 125 R HA 0.256 4.596 4.340 -0.000 0.000 0.293 125 R C 1.252 177.536 176.300 -0.027 0.000 0.983 125 R CA -0.536 55.533 56.100 -0.051 0.000 0.887 125 R CB 1.630 31.872 30.300 -0.097 0.000 1.184 125 R HN 0.536 nan 8.270 nan 0.000 0.445 126 S N 0.775 116.466 115.700 -0.015 0.000 2.436 126 S HA -0.014 4.455 4.470 -0.000 0.000 0.228 126 S C 0.156 174.762 174.600 0.009 0.000 1.014 126 S CA 0.510 58.708 58.200 -0.004 0.000 0.950 126 S CB 0.106 63.301 63.200 -0.008 0.000 0.784 126 S HN 0.615 nan 8.310 nan 0.000 0.504 127 E N 1.270 121.479 120.200 0.016 0.000 2.325 127 E HA 0.414 4.764 4.350 -0.000 0.000 0.248 127 E C -1.117 175.540 176.600 0.095 0.000 0.912 127 E CA -0.666 55.772 56.400 0.063 0.000 0.782 127 E CB 1.145 30.878 29.700 0.055 0.000 1.264 127 E HN 0.046 nan 8.360 nan 0.000 0.417 128 R N 1.820 122.383 120.500 0.106 0.000 2.407 128 R HA 0.366 4.706 4.340 -0.000 0.000 0.303 128 R C -0.607 175.960 176.300 0.446 0.000 0.981 128 R CA -0.502 55.679 56.100 0.136 0.000 0.905 128 R CB 1.036 31.320 30.300 -0.026 0.000 1.099 128 R HN 0.619 nan 8.270 nan 0.000 0.459 129 H N 2.723 122.141 119.070 0.579 0.000 2.589 129 H HA 0.422 4.978 4.556 -0.000 0.000 0.335 129 H C -0.855 174.581 175.328 0.181 0.000 1.019 129 H CA -0.874 55.375 56.048 0.334 0.000 1.213 129 H CB 0.956 30.892 29.762 0.290 0.000 1.472 129 H HN 0.342 nan 8.280 nan 0.000 0.508 130 I N 4.726 125.394 120.570 0.163 0.000 2.339 130 I HA 0.115 4.284 4.170 -0.000 0.000 0.290 130 I C 0.271 176.339 176.117 -0.081 0.000 0.994 130 I CA -0.290 60.994 61.300 -0.026 0.000 1.191 130 I CB 1.837 39.854 38.000 0.029 0.000 1.343 130 I HN 0.543 nan 8.210 nan 0.000 0.458 131 T N 5.798 120.265 114.554 -0.144 0.000 2.794 131 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 131 T C -0.057 174.708 174.700 0.109 0.000 0.949 131 T CA -0.363 61.750 62.100 0.021 0.000 1.101 131 T CB 0.848 69.747 68.868 0.053 0.000 0.905 131 T HN 0.229 nan 8.240 nan 0.000 0.516 132 V N 3.890 123.871 119.914 0.111 0.000 2.409 132 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 132 V C 0.046 176.179 176.094 0.065 0.000 1.020 132 V CA -0.776 61.572 62.300 0.079 0.000 0.848 132 V CB 1.575 33.422 31.823 0.040 0.000 0.990 132 V HN 0.869 nan 8.190 nan 0.000 0.430 133 E N 5.130 125.324 120.200 -0.010 0.000 2.199 133 E HA 0.526 4.876 4.350 -0.000 0.000 0.265 133 E C -1.483 175.026 176.600 -0.152 0.000 0.882 133 E CA -0.710 55.540 56.400 -0.251 0.000 0.759 133 E CB 1.430 30.893 29.700 -0.395 0.000 1.148 133 E HN 0.514 nan 8.360 nan 0.000 0.412 134 I N 5.321 125.816 120.570 -0.125 0.000 2.377 134 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 134 I C -0.308 175.757 176.117 -0.086 0.000 0.987 134 I CA -0.842 60.431 61.300 -0.045 0.000 1.185 134 I CB 1.015 39.033 38.000 0.030 0.000 1.341 134 I HN 0.622 nan 8.210 nan 0.000 0.455 135 L N 5.074 126.258 121.223 -0.065 0.000 2.410 135 L HA 0.895 5.235 4.340 -0.000 0.000 0.270 135 L C -0.139 176.716 176.870 -0.025 0.000 0.983 135 L CA 0.211 55.015 54.840 -0.059 0.000 0.822 135 L CB 1.865 43.880 42.059 -0.074 0.000 1.285 135 L HN 0.879 nan 8.230 nan 0.000 0.409 136 G N 3.446 112.238 108.800 -0.012 0.000 2.368 136 G HA2 0.124 4.084 3.960 -0.000 0.000 0.269 136 G HA3 0.124 4.084 3.960 -0.000 0.000 0.269 136 G C -1.769 173.137 174.900 0.012 0.000 1.291 136 G CA -0.092 45.006 45.100 -0.003 0.000 0.903 136 G HN 0.746 nan 8.290 nan 0.000 0.483 137 E N 0.000 120.208 120.200 0.013 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.419 56.400 0.032 0.000 0.976 137 E CB 0.000 29.719 29.700 0.032 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440