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 2c4b_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDA DATA SEQUENCE YQTFTKIRSS SMGVcPKILK KcRRDSDcLA GcVcGPNGFc GS 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.052 176.094 -0.071 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 3 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 4 I N 5.642 126.163 120.570 -0.083 0.000 2.330 4 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 4 I C 0.247 176.359 176.117 -0.009 0.000 1.025 4 I CA -0.085 61.191 61.300 -0.040 0.000 1.197 4 I CB 1.219 39.178 38.000 -0.068 0.000 1.358 4 I HN 0.843 nan 8.210 nan 0.000 0.467 5 N N 3.258 121.951 118.700 -0.012 0.000 2.286 5 N HA 0.012 4.752 4.740 -0.000 0.000 0.245 5 N C -0.108 175.369 175.510 -0.055 0.000 1.363 5 N CA -0.400 52.651 53.050 0.001 0.000 0.822 5 N CB 0.169 38.612 38.487 -0.074 0.000 1.345 5 N HN 0.479 nan 8.380 nan 0.000 0.494 6 T N -3.046 111.482 114.554 -0.044 0.000 2.927 6 T HA 0.455 4.805 4.350 -0.000 0.000 0.281 6 T C 0.985 175.645 174.700 -0.065 0.000 0.998 6 T CA -0.561 61.489 62.100 -0.082 0.000 1.019 6 T CB 0.606 69.480 68.868 0.010 0.000 1.061 6 T HN -0.129 nan 8.240 nan 0.000 0.518 7 F N 0.724 120.714 119.950 0.066 0.000 2.095 7 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 7 F C 2.394 178.236 175.800 0.070 0.000 1.104 7 F CA 1.616 59.657 58.000 0.069 0.000 1.232 7 F CB -0.494 38.539 39.000 0.055 0.000 0.987 7 F HN 0.580 nan 8.300 nan 0.000 0.475 8 D N -0.548 119.998 120.400 0.244 0.000 2.162 8 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 8 D C 2.510 178.891 176.300 0.134 0.000 0.967 8 D CA 1.303 55.401 54.000 0.164 0.000 0.840 8 D CB -0.814 40.061 40.800 0.125 0.000 0.972 8 D HN 0.339 nan 8.370 nan 0.000 0.482 9 G N 0.987 109.857 108.800 0.117 0.000 2.421 9 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 9 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 9 G C 1.844 176.831 174.900 0.146 0.000 1.171 9 G CA 0.685 45.855 45.100 0.117 0.000 0.775 9 G HN 0.222 nan 8.290 nan 0.000 0.543 10 V N 1.462 121.447 119.914 0.118 0.000 2.453 10 V HA -0.037 4.083 4.120 -0.000 0.000 0.247 10 V C 3.282 179.453 176.094 0.128 0.000 1.048 10 V CA 1.720 64.083 62.300 0.105 0.000 1.049 10 V CB -0.723 31.123 31.823 0.039 0.000 0.672 10 V HN 0.472 nan 8.190 nan 0.000 0.457 11 A N 0.266 123.174 122.820 0.146 0.000 1.883 11 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 11 A C 1.995 179.658 177.584 0.132 0.000 1.186 11 A CA 2.217 54.345 52.037 0.152 0.000 0.624 11 A CB -0.621 18.478 19.000 0.164 0.000 0.822 11 A HN 0.525 nan 8.150 nan 0.000 0.444 12 D N -2.035 118.441 120.400 0.127 0.000 2.149 12 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 12 D C 1.690 178.042 176.300 0.087 0.000 0.972 12 D CA 1.249 55.299 54.000 0.084 0.000 0.835 12 D CB -0.432 40.417 40.800 0.081 0.000 0.966 12 D HN 0.576 nan 8.370 nan 0.000 0.476 13 Y N 1.335 121.667 120.300 0.054 0.000 2.145 13 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 13 Y C 2.217 178.162 175.900 0.075 0.000 1.145 13 Y CA 1.210 59.381 58.100 0.118 0.000 1.148 13 Y CB -0.352 38.199 38.460 0.151 0.000 0.981 13 Y HN -0.104 nan 8.280 nan 0.000 0.507 14 L N -0.152 121.213 121.223 0.237 0.000 1.990 14 L HA -0.332 4.008 4.340 -0.000 0.000 0.213 14 L C 2.522 179.384 176.870 -0.013 0.000 1.072 14 L CA 1.941 56.848 54.840 0.112 0.000 0.755 14 L CB -0.670 41.417 42.059 0.046 0.000 0.889 14 L HN 0.292 nan 8.230 nan 0.000 0.432 15 Q N -1.117 118.686 119.800 0.005 0.000 2.224 15 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 15 Q C 2.131 177.992 176.000 -0.232 0.000 0.970 15 Q CA 1.767 57.533 55.803 -0.062 0.000 0.865 15 Q CB -0.092 28.657 28.738 0.018 0.000 0.922 15 Q HN 0.549 nan 8.270 nan 0.000 0.445 16 T N -0.319 114.027 114.554 -0.347 0.000 2.770 16 T HA -0.089 4.261 4.350 -0.000 0.000 0.258 16 T C 1.000 175.219 174.700 -0.800 0.000 1.039 16 T CA 1.120 62.824 62.100 -0.659 0.000 1.143 16 T CB -0.142 68.155 68.868 -0.952 0.000 0.866 16 T HN 0.282 nan 8.240 nan 0.000 0.428 17 Y N -0.340 119.725 120.300 -0.393 0.000 2.458 17 Y HA 0.328 4.878 4.550 -0.000 0.000 0.254 17 Y C 0.861 176.629 175.900 -0.219 0.000 1.120 17 Y CA -0.738 57.140 58.100 -0.371 0.000 1.282 17 Y CB -0.404 37.753 38.460 -0.505 0.000 1.109 17 Y HN 0.413 nan 8.280 nan 0.000 0.526 18 H N 0.427 119.289 119.070 -0.347 0.000 2.862 18 H HA -0.189 4.367 4.556 -0.000 0.000 0.290 18 H C -0.162 175.217 175.328 0.086 0.000 1.211 18 H CA 0.764 56.529 56.048 -0.473 0.000 1.140 18 H CB -1.239 28.217 29.762 -0.510 0.000 1.341 18 H HN 0.427 nan 8.280 nan 0.000 0.392 19 K N -0.540 120.009 120.400 0.248 0.000 2.579 19 K HA 0.567 4.887 4.320 -0.000 0.000 0.284 19 K C -0.859 175.903 176.600 0.270 0.000 0.990 19 K CA -1.058 55.391 56.287 0.269 0.000 0.880 19 K CB 1.799 34.446 32.500 0.245 0.000 1.488 19 K HN -0.025 nan 8.250 nan 0.000 0.425 20 L N 1.728 123.032 121.223 0.134 0.000 2.452 20 L HA 0.328 4.668 4.340 -0.000 0.000 0.267 20 L C -1.908 174.982 176.870 0.034 0.000 1.188 20 L CA -1.836 53.008 54.840 0.006 0.000 0.821 20 L CB 0.234 42.198 42.059 -0.159 0.000 1.102 20 L HN 0.569 nan 8.230 nan 0.000 0.470 21 P HA -0.011 nan 4.420 nan 0.000 0.271 21 P C -0.560 176.695 177.300 -0.075 0.000 1.244 21 P CA -0.269 62.495 63.100 -0.560 0.000 0.793 21 P CB 0.336 31.573 31.700 -0.772 0.000 0.984 22 D N -0.493 119.844 120.400 -0.104 0.000 2.344 22 D HA -0.086 4.554 4.640 -0.000 0.000 0.242 22 D C 0.529 176.792 176.300 -0.061 0.000 1.159 22 D CA 0.153 54.133 54.000 -0.032 0.000 0.859 22 D CB -1.175 39.609 40.800 -0.027 0.000 0.925 22 D HN 0.294 nan 8.370 nan 0.000 0.510 23 N N -0.369 118.263 118.700 -0.113 0.000 2.236 23 N HA -0.064 4.676 4.740 -0.000 0.000 0.196 23 N C -0.590 174.700 175.510 -0.367 0.000 1.114 23 N CA -0.320 52.590 53.050 -0.233 0.000 0.859 23 N CB -0.168 38.139 38.487 -0.300 0.000 0.982 23 N HN 0.129 nan 8.380 nan 0.000 0.493 24 Y N 1.723 121.982 120.300 -0.068 0.000 2.361 24 Y HA 0.533 5.083 4.550 -0.000 0.000 0.332 24 Y C 0.631 176.509 175.900 -0.036 0.000 1.101 24 Y CA -1.025 57.044 58.100 -0.052 0.000 1.137 24 Y CB 1.448 39.890 38.460 -0.030 0.000 1.207 24 Y HN -0.016 nan 8.280 nan 0.000 0.463 25 I N -0.634 119.990 120.570 0.090 0.000 2.686 25 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 25 I C -0.162 175.983 176.117 0.046 0.000 1.114 25 I CA -1.077 60.251 61.300 0.046 0.000 1.038 25 I CB 2.187 40.178 38.000 -0.014 0.000 1.238 25 I HN 0.584 nan 8.210 nan 0.000 0.420 26 T N 0.648 115.239 114.554 0.061 0.000 2.813 26 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 26 T C 0.980 175.707 174.700 0.046 0.000 1.036 26 T CA -0.054 62.086 62.100 0.067 0.000 1.044 26 T CB 1.475 70.392 68.868 0.082 0.000 0.993 26 T HN 0.983 nan 8.240 nan 0.000 0.535 27 K N 0.658 121.104 120.400 0.077 0.000 2.032 27 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 27 K C 2.357 179.095 176.600 0.229 0.000 1.048 27 K CA 1.833 58.219 56.287 0.166 0.000 0.927 27 K CB -0.612 32.036 32.500 0.248 0.000 0.712 27 K HN 0.559 nan 8.250 nan 0.000 0.441 28 S N 0.751 116.545 115.700 0.158 0.000 2.382 28 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 28 S C 1.780 176.454 174.600 0.122 0.000 1.027 28 S CA 1.381 59.663 58.200 0.136 0.000 0.991 28 S CB -0.235 63.021 63.200 0.093 0.000 0.823 28 S HN 0.456 nan 8.310 nan 0.000 0.469 29 E N 1.202 121.460 120.200 0.097 0.000 2.058 29 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 29 E C 2.147 178.802 176.600 0.092 0.000 0.997 29 E CA 1.100 57.547 56.400 0.078 0.000 0.801 29 E CB -0.237 29.497 29.700 0.056 0.000 0.746 29 E HN 0.482 nan 8.360 nan 0.000 0.450 30 A N 0.752 123.631 122.820 0.099 0.000 1.902 30 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 30 A C 2.073 179.845 177.584 0.314 0.000 1.181 30 A CA 1.664 53.776 52.037 0.124 0.000 0.623 30 A CB -0.555 18.401 19.000 -0.073 0.000 0.818 30 A HN 0.336 nan 8.150 nan 0.000 0.443 31 Q N -0.642 119.384 119.800 0.377 0.000 2.096 31 Q HA -0.132 4.207 4.340 -0.000 0.000 0.204 31 Q C 2.427 178.513 176.000 0.144 0.000 0.982 31 Q CA 1.450 57.412 55.803 0.265 0.000 0.850 31 Q CB -0.429 28.417 28.738 0.180 0.000 0.901 31 Q HN 0.687 nan 8.270 nan 0.000 0.422 32 A N 0.842 123.733 122.820 0.118 0.000 1.940 32 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 32 A C 1.921 179.548 177.584 0.072 0.000 1.176 32 A CA 1.169 53.253 52.037 0.078 0.000 0.631 32 A CB -0.584 18.455 19.000 0.065 0.000 0.814 32 A HN 0.322 nan 8.150 nan 0.000 0.446 33 L N -1.660 119.617 121.223 0.089 0.000 2.610 33 L HA 0.164 4.504 4.340 -0.000 0.000 0.232 33 L C 1.663 178.584 176.870 0.086 0.000 1.149 33 L CA 0.606 55.490 54.840 0.074 0.000 0.872 33 L CB -0.041 42.056 42.059 0.063 0.000 0.992 33 L HN 0.630 nan 8.230 nan 0.000 0.447 34 G N -1.788 107.077 108.800 0.108 0.000 2.229 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.189 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.189 34 G C -0.201 174.778 174.900 0.133 0.000 1.000 34 G CA -0.487 44.670 45.100 0.095 0.000 0.663 34 G HN 0.211 nan 8.290 nan 0.000 0.493 35 W N 2.088 123.383 121.300 -0.009 0.000 2.251 35 W HA 0.539 5.199 4.660 0.000 0.000 0.327 35 W C -0.256 176.258 176.519 -0.008 0.000 1.361 35 W CA -0.437 56.898 57.345 -0.017 0.000 1.234 35 W CB 0.928 30.375 29.460 -0.021 0.000 1.212 35 W HN 0.288 nan 8.180 nan 0.000 0.557 36 V N 8.667 128.268 119.914 -0.522 0.000 2.443 36 V HA 0.356 4.476 4.120 -0.000 0.000 0.293 36 V C 0.954 176.540 176.094 -0.846 0.000 1.021 36 V CA -0.240 61.683 62.300 -0.629 0.000 0.848 36 V CB 0.641 32.308 31.823 -0.259 0.000 0.998 36 V HN 0.848 nan 8.190 nan 0.000 0.424 37 A N 3.894 126.066 122.820 -1.079 0.000 1.917 37 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 37 A C 2.244 179.791 177.584 -0.063 0.000 1.182 37 A CA 2.437 54.090 52.037 -0.638 0.000 0.633 37 A CB -0.441 18.285 19.000 -0.457 0.000 0.819 37 A HN 1.128 nan 8.150 nan 0.000 0.448 38 S N -0.508 115.160 115.700 -0.053 0.000 2.515 38 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 38 S C 1.501 176.233 174.600 0.220 0.000 0.987 38 S CA 1.151 59.439 58.200 0.147 0.000 0.936 38 S CB -0.224 63.003 63.200 0.046 0.000 0.766 38 S HN 0.640 nan 8.310 nan 0.000 0.528 39 K N 0.803 121.219 120.400 0.027 0.000 2.365 39 K HA 0.213 4.533 4.320 -0.000 0.000 0.197 39 K C 1.272 177.702 176.600 -0.283 0.000 1.042 39 K CA 0.377 56.647 56.287 -0.029 0.000 0.987 39 K CB -0.381 32.088 32.500 -0.052 0.000 0.779 39 K HN 0.507 nan 8.250 nan 0.000 0.484 40 G N 3.408 111.887 108.800 -0.535 0.000 2.249 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.273 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.273 40 G C 0.187 174.894 174.900 -0.322 0.000 1.036 40 G CA 0.643 45.120 45.100 -1.040 0.000 0.824 40 G HN 0.507 nan 8.290 nan 0.000 0.504 41 N N -0.348 118.339 118.700 -0.021 0.000 2.235 41 N HA 0.209 4.949 4.740 -0.000 0.000 0.209 41 N C 1.699 177.313 175.510 0.174 0.000 1.122 41 N CA 0.312 53.401 53.050 0.065 0.000 0.845 41 N CB 0.146 38.662 38.487 0.048 0.000 1.004 41 N HN 0.446 nan 8.380 nan 0.000 0.499 42 L N 1.082 122.432 121.223 0.212 0.000 2.012 42 L HA 0.049 4.388 4.340 -0.000 0.000 0.210 42 L C 2.156 179.052 176.870 0.044 0.000 1.073 42 L CA 1.960 56.813 54.840 0.022 0.000 0.748 42 L CB -0.852 40.976 42.059 -0.384 0.000 0.891 42 L HN 0.266 nan 8.230 nan 0.000 0.431 43 A N -1.467 121.417 122.820 0.107 0.000 2.168 43 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 43 A C 1.823 179.421 177.584 0.023 0.000 1.152 43 A CA 1.268 53.343 52.037 0.063 0.000 0.716 43 A CB -0.579 18.441 19.000 0.034 0.000 0.794 43 A HN 0.547 nan 8.150 nan 0.000 0.465 44 D N -0.120 120.298 120.400 0.031 0.000 2.137 44 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 44 D C 2.216 178.531 176.300 0.025 0.000 0.970 44 D CA 1.885 55.897 54.000 0.020 0.000 0.837 44 D CB -0.329 40.483 40.800 0.020 0.000 0.981 44 D HN 0.451 nan 8.370 nan 0.000 0.475 45 V N -1.353 118.587 119.914 0.045 0.000 2.788 45 V HA 0.349 4.469 4.120 -0.000 0.000 0.251 45 V C 1.018 177.128 176.094 0.027 0.000 1.068 45 V CA 0.952 63.279 62.300 0.045 0.000 1.090 45 V CB -0.316 31.556 31.823 0.082 0.000 0.710 45 V HN 0.092 nan 8.190 nan 0.000 0.467 46 A N 0.996 123.823 122.820 0.013 0.000 3.216 46 A HA 0.738 5.058 4.320 -0.000 0.000 0.321 46 A C -2.856 174.716 177.584 -0.020 0.000 1.042 46 A CA -1.348 50.682 52.037 -0.011 0.000 0.838 46 A CB 0.090 19.070 19.000 -0.034 0.000 1.136 46 A HN 0.376 nan 8.150 nan 0.000 0.483 47 P HA 0.234 nan 4.420 nan 0.000 0.262 47 P C 1.254 178.529 177.300 -0.043 0.000 1.182 47 P CA 2.221 65.306 63.100 -0.026 0.000 0.761 47 P CB 0.730 32.415 31.700 -0.025 0.000 0.795 48 G N 1.229 109.997 108.800 -0.052 0.000 2.184 48 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 48 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 48 G C 0.170 175.008 174.900 -0.103 0.000 0.975 48 G CA 0.079 45.133 45.100 -0.077 0.000 0.642 48 G HN 0.485 nan 8.290 nan 0.000 0.536 49 K N 0.390 120.738 120.400 -0.086 0.000 2.095 49 K HA 0.793 5.113 4.320 -0.000 0.000 0.252 49 K C -0.067 176.448 176.600 -0.140 0.000 0.977 49 K CA -0.404 55.793 56.287 -0.149 0.000 0.900 49 K CB 1.715 34.138 32.500 -0.129 0.000 1.060 49 K HN 0.141 nan 8.250 nan 0.000 0.449 50 S N 0.588 116.102 115.700 -0.310 0.000 2.570 50 S HA 0.518 4.988 4.470 -0.000 0.000 0.286 50 S C 0.097 174.547 174.600 -0.250 0.000 1.099 50 S CA -0.789 57.213 58.200 -0.329 0.000 0.913 50 S CB 1.313 64.275 63.200 -0.397 0.000 1.085 50 S HN 0.386 nan 8.310 nan 0.000 0.480 51 I N 2.182 122.583 120.570 -0.283 0.000 2.588 51 I HA 0.510 4.680 4.170 -0.000 0.000 0.283 51 I C 0.879 177.086 176.117 0.151 0.000 1.119 51 I CA 0.559 61.767 61.300 -0.153 0.000 1.419 51 I CB 0.606 38.407 38.000 -0.331 0.000 1.394 51 I HN 0.764 nan 8.210 nan 0.000 0.562 52 G N 2.565 111.488 108.800 0.205 0.000 2.579 52 G HA2 0.500 4.460 3.960 -0.000 0.000 0.292 52 G HA3 0.500 4.460 3.960 -0.000 0.000 0.292 52 G C -0.049 174.936 174.900 0.142 0.000 1.484 52 G CA 0.026 45.235 45.100 0.183 0.000 0.813 52 G HN 0.915 nan 8.290 nan 0.000 0.515 53 G N -0.230 108.662 108.800 0.154 0.000 2.211 53 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.201 53 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.201 53 G C -0.107 174.865 174.900 0.120 0.000 0.997 53 G CA 0.333 45.543 45.100 0.183 0.000 0.652 53 G HN 0.791 nan 8.290 nan 0.000 0.500 54 D N 1.050 121.510 120.400 0.101 0.000 2.339 54 D HA 0.380 5.020 4.640 -0.000 0.000 0.245 54 D C 1.211 177.542 176.300 0.052 0.000 1.115 54 D CA -0.305 53.742 54.000 0.078 0.000 0.917 54 D CB 0.915 41.775 40.800 0.099 0.000 1.192 54 D HN 0.064 nan 8.370 nan 0.000 0.428 55 I N 1.531 122.121 120.570 0.034 0.000 2.775 55 I HA -0.103 4.067 4.170 -0.000 0.000 0.290 55 I C 0.297 176.468 176.117 0.090 0.000 1.203 55 I CA 0.304 61.619 61.300 0.025 0.000 1.433 55 I CB -0.451 37.544 38.000 -0.007 0.000 1.354 55 I HN 0.223 nan 8.210 nan 0.000 0.579 56 F N 6.116 126.041 119.950 -0.041 0.000 2.411 56 F HA 0.216 4.743 4.527 -0.000 0.000 0.352 56 F C 1.326 177.092 175.800 -0.056 0.000 1.123 56 F CA -0.643 57.325 58.000 -0.054 0.000 1.044 56 F CB 1.388 40.365 39.000 -0.037 0.000 1.135 56 F HN 0.543 nan 8.300 nan 0.000 0.461 57 S N 3.216 118.478 115.700 -0.730 0.000 2.461 57 S HA -0.074 4.395 4.470 -0.000 0.000 0.228 57 S C 0.974 175.216 174.600 -0.596 0.000 1.005 57 S CA 0.825 58.725 58.200 -0.500 0.000 0.942 57 S CB -0.600 62.372 63.200 -0.380 0.000 0.776 57 S HN 0.859 nan 8.310 nan 0.000 0.514 58 N N 1.413 119.408 118.700 -1.174 0.000 2.735 58 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 58 N C 0.589 175.880 175.510 -0.365 0.000 1.083 58 N CA 0.811 53.462 53.050 -0.665 0.000 0.703 58 N CB -1.590 36.692 38.487 -0.341 0.000 1.005 58 N HN 0.616 nan 8.380 nan 0.000 0.550 59 R N 0.109 120.383 120.500 -0.377 0.000 2.105 59 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 59 R C 1.151 177.377 176.300 -0.123 0.000 1.135 59 R CA 1.711 57.685 56.100 -0.208 0.000 0.967 59 R CB -0.124 30.062 30.300 -0.190 0.000 0.861 59 R HN 0.569 nan 8.270 nan 0.000 0.442 60 E N -0.697 119.450 120.200 -0.089 0.000 2.481 60 E HA 0.014 4.363 4.350 -0.000 0.000 0.195 60 E C 0.792 177.373 176.600 -0.032 0.000 1.047 60 E CA 0.393 56.778 56.400 -0.025 0.000 0.867 60 E CB 0.392 30.119 29.700 0.044 0.000 0.858 60 E HN 0.540 nan 8.360 nan 0.000 0.513 61 G N 2.155 110.908 108.800 -0.079 0.000 2.160 61 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 61 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 61 G C 0.776 175.620 174.900 -0.093 0.000 1.008 61 G CA 0.816 45.864 45.100 -0.086 0.000 0.724 61 G HN 0.261 nan 8.290 nan 0.000 0.514 62 K N -0.972 119.371 120.400 -0.095 0.000 2.228 62 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 62 K C 1.311 177.730 176.600 -0.301 0.000 1.051 62 K CA 0.389 56.634 56.287 -0.071 0.000 0.960 62 K CB 0.144 32.750 32.500 0.177 0.000 0.743 62 K HN 0.454 nan 8.250 nan 0.000 0.458 63 L N 2.623 123.481 121.223 -0.608 0.000 2.379 63 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 63 L C -2.171 174.457 176.870 -0.404 0.000 1.084 63 L CA -2.483 51.828 54.840 -0.880 0.000 0.802 63 L CB 0.619 41.658 42.059 -1.701 0.000 1.175 63 L HN -0.083 nan 8.230 nan 0.000 0.448 64 P HA 0.082 nan 4.420 nan 0.000 0.271 64 P C -0.334 177.079 177.300 0.188 0.000 1.220 64 P CA -0.102 63.024 63.100 0.043 0.000 0.768 64 P CB 0.804 32.577 31.700 0.121 0.000 0.848 65 G N 2.292 111.159 108.800 0.111 0.000 2.437 65 G HA2 0.604 4.564 3.960 -0.000 0.000 0.319 65 G HA3 0.604 4.564 3.960 -0.000 0.000 0.319 65 G C -1.018 173.916 174.900 0.056 0.000 1.158 65 G CA -0.512 44.656 45.100 0.114 0.000 0.899 65 G HN 0.582 nan 8.290 nan 0.000 0.502 66 K N -0.191 120.220 120.400 0.018 0.000 2.562 66 K HA 0.418 4.738 4.320 -0.000 0.000 0.267 66 K C -0.409 176.173 176.600 -0.030 0.000 0.938 66 K CA -0.621 55.660 56.287 -0.011 0.000 0.840 66 K CB 1.943 34.426 32.500 -0.028 0.000 1.390 66 K HN 0.614 nan 8.250 nan 0.000 0.428 67 S N 1.458 117.142 115.700 -0.026 0.000 2.544 67 S HA 0.301 4.771 4.470 -0.000 0.000 0.290 67 S C 1.068 175.638 174.600 -0.050 0.000 1.276 67 S CA 1.880 60.061 58.200 -0.032 0.000 1.075 67 S CB -0.260 62.927 63.200 -0.023 0.000 0.849 67 S HN 1.019 nan 8.310 nan 0.000 0.494 68 G N 4.016 112.781 108.800 -0.059 0.000 2.179 68 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 68 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 68 G C 0.159 174.986 174.900 -0.122 0.000 0.977 68 G CA 0.422 45.477 45.100 -0.076 0.000 0.641 68 G HN 0.903 nan 8.290 nan 0.000 0.533 69 R N 1.429 121.843 120.500 -0.144 0.000 2.265 69 R HA 0.554 4.894 4.340 -0.000 0.000 0.314 69 R C 0.432 176.573 176.300 -0.266 0.000 1.053 69 R CA 0.547 56.495 56.100 -0.253 0.000 0.931 69 R CB 0.491 30.620 30.300 -0.285 0.000 1.024 69 R HN 0.346 nan 8.270 nan 0.000 0.457 70 T N 0.436 114.772 114.554 -0.364 0.000 2.930 70 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 70 T C -0.875 173.523 174.700 -0.503 0.000 1.052 70 T CA -0.809 61.114 62.100 -0.295 0.000 1.017 70 T CB 1.161 69.920 68.868 -0.181 0.000 1.137 70 T HN 0.588 nan 8.240 nan 0.000 0.511 71 W N 0.129 121.314 121.300 -0.191 0.000 2.736 71 W HA 0.728 5.388 4.660 0.000 0.000 0.335 71 W C 0.328 176.701 176.519 -0.243 0.000 1.059 71 W CA -0.956 56.260 57.345 -0.215 0.000 1.226 71 W CB 2.017 31.439 29.460 -0.065 0.000 1.416 71 W HN 0.568 nan 8.180 nan 0.000 0.505 72 R N 1.249 121.602 120.500 -0.245 0.000 2.888 72 R HA 0.566 4.906 4.340 -0.000 0.000 0.266 72 R C -0.727 175.363 176.300 -0.349 0.000 1.020 72 R CA -1.165 54.687 56.100 -0.414 0.000 0.963 72 R CB 2.564 32.372 30.300 -0.819 0.000 1.197 72 R HN 0.632 nan 8.270 nan 0.000 0.481 73 E N 0.249 120.406 120.200 -0.072 0.000 2.369 73 E HA 0.811 5.161 4.350 -0.000 0.000 0.270 73 E C -1.643 175.084 176.600 0.211 0.000 0.909 73 E CA -1.245 55.229 56.400 0.125 0.000 0.775 73 E CB 2.272 32.075 29.700 0.172 0.000 1.270 73 E HN 0.566 nan 8.360 nan 0.000 0.445 74 A N 1.708 124.646 122.820 0.197 0.000 2.574 74 A HA 0.463 4.783 4.320 -0.000 0.000 0.297 74 A C -1.646 176.017 177.584 0.132 0.000 1.062 74 A CA -0.961 51.137 52.037 0.101 0.000 0.686 74 A CB 1.480 20.352 19.000 -0.214 0.000 1.285 74 A HN 0.632 nan 8.150 nan 0.000 0.403 75 D N 1.309 121.824 120.400 0.191 0.000 2.389 75 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 75 D C 0.018 176.409 176.300 0.152 0.000 1.128 75 D CA 0.557 54.637 54.000 0.133 0.000 0.884 75 D CB 0.635 41.464 40.800 0.047 0.000 1.194 75 D HN 0.311 nan 8.370 nan 0.000 0.441 76 I N 2.403 122.964 120.570 -0.014 0.000 2.603 76 I HA 0.201 4.371 4.170 -0.000 0.000 0.300 76 I C 0.525 176.549 176.117 -0.156 0.000 1.017 76 I CA -0.577 60.609 61.300 -0.190 0.000 1.098 76 I CB 1.618 39.192 38.000 -0.710 0.000 1.279 76 I HN 0.373 nan 8.210 nan 0.000 0.437 77 N N 2.307 120.915 118.700 -0.154 0.000 2.753 77 N HA -0.292 4.448 4.740 -0.000 0.000 0.251 77 N C -0.433 175.060 175.510 -0.029 0.000 1.097 77 N CA 0.779 53.770 53.050 -0.099 0.000 0.786 77 N CB -1.711 36.716 38.487 -0.100 0.000 1.137 77 N HN 0.632 nan 8.380 nan 0.000 0.566 78 Y N 1.380 121.619 120.300 -0.102 0.000 2.377 78 Y HA 0.327 4.877 4.550 -0.000 0.000 0.330 78 Y C 1.882 177.720 175.900 -0.103 0.000 1.108 78 Y CA 1.136 59.183 58.100 -0.089 0.000 1.308 78 Y CB 0.753 39.155 38.460 -0.097 0.000 1.216 78 Y HN 0.193 nan 8.280 nan 0.000 0.518 79 T N -0.333 113.675 114.554 -0.910 0.000 3.174 79 T HA 0.341 4.691 4.350 -0.000 0.000 0.252 79 T C 0.114 174.252 174.700 -0.938 0.000 0.984 79 T CA 0.462 62.142 62.100 -0.701 0.000 1.113 79 T CB -0.334 68.318 68.868 -0.360 0.000 1.088 79 T HN 0.659 nan 8.240 nan 0.000 0.442 80 S N -0.691 114.412 115.700 -0.995 0.000 2.611 80 S HA 0.681 5.151 4.470 -0.000 0.000 0.268 80 S C 0.289 174.752 174.600 -0.228 0.000 1.156 80 S CA -0.108 57.787 58.200 -0.510 0.000 0.817 80 S CB 1.162 64.227 63.200 -0.225 0.000 1.122 80 S HN 1.780 nan 8.310 nan 0.000 0.466 81 G N 0.497 109.303 108.800 0.011 0.000 2.584 81 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.229 81 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.229 81 G C -0.565 174.415 174.900 0.133 0.000 1.320 81 G CA -0.294 44.827 45.100 0.036 0.000 0.891 81 G HN 1.140 nan 8.290 nan 0.000 0.573 82 F N 1.691 121.773 119.950 0.221 0.000 2.490 82 F HA 0.456 4.983 4.527 -0.000 0.000 0.336 82 F C 1.883 177.852 175.800 0.280 0.000 1.178 82 F CA 0.303 58.442 58.000 0.231 0.000 1.301 82 F CB 0.402 39.496 39.000 0.156 0.000 1.175 82 F HN 0.468 nan 8.300 nan 0.000 0.593 83 R N 1.461 122.189 120.500 0.380 0.000 2.694 83 R HA 0.100 4.440 4.340 -0.000 0.000 0.268 83 R C 0.110 176.554 176.300 0.241 0.000 1.061 83 R CA -0.516 55.718 56.100 0.222 0.000 1.133 83 R CB 0.195 30.553 30.300 0.096 0.000 1.020 83 R HN 0.695 nan 8.270 nan 0.000 0.475 84 N N -0.749 118.072 118.700 0.203 0.000 2.531 84 N HA 0.081 4.821 4.740 -0.000 0.000 0.301 84 N C -0.181 175.370 175.510 0.068 0.000 1.310 84 N CA -0.688 52.442 53.050 0.134 0.000 0.949 84 N CB 0.372 38.934 38.487 0.124 0.000 1.111 84 N HN 0.287 nan 8.380 nan 0.000 0.565 85 S N -1.730 113.988 115.700 0.030 0.000 2.554 85 S HA 0.207 4.677 4.470 -0.000 0.000 0.226 85 S C -0.969 173.587 174.600 -0.073 0.000 0.980 85 S CA -0.327 57.851 58.200 -0.037 0.000 0.939 85 S CB -0.332 62.847 63.200 -0.035 0.000 0.832 85 S HN 0.457 nan 8.310 nan 0.000 0.486 86 D N 2.716 123.113 120.400 -0.004 0.000 2.233 86 D HA 0.438 5.078 4.640 -0.000 0.000 0.240 86 D C 0.128 176.447 176.300 0.032 0.000 1.074 86 D CA -0.150 53.897 54.000 0.078 0.000 0.838 86 D CB 0.879 41.735 40.800 0.093 0.000 1.124 86 D HN -0.023 nan 8.370 nan 0.000 0.475 87 R N 1.634 122.199 120.500 0.109 0.000 2.651 87 R HA 0.482 4.822 4.340 -0.000 0.000 0.278 87 R C -0.594 175.885 176.300 0.298 0.000 1.010 87 R CA -0.794 55.365 56.100 0.098 0.000 0.896 87 R CB 2.235 32.497 30.300 -0.063 0.000 1.211 87 R HN 0.453 nan 8.270 nan 0.000 0.456 88 I N 2.860 123.597 120.570 0.278 0.000 2.385 88 I HA 0.303 4.473 4.170 -0.000 0.000 0.294 88 I C -0.818 175.494 176.117 0.324 0.000 0.988 88 I CA -0.754 60.757 61.300 0.351 0.000 1.265 88 I CB 0.746 38.936 38.000 0.317 0.000 1.388 88 I HN 0.235 nan 8.210 nan 0.000 0.480 89 L N 8.481 129.911 121.223 0.346 0.000 2.341 89 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 89 L C -1.117 176.087 176.870 0.557 0.000 1.005 89 L CA -0.670 54.351 54.840 0.302 0.000 0.818 89 L CB 1.333 43.399 42.059 0.012 0.000 1.259 89 L HN 0.575 nan 8.230 nan 0.000 0.418 90 Y N 0.310 120.826 120.300 0.360 0.000 2.457 90 Y HA 0.697 5.247 4.550 -0.000 0.000 0.343 90 Y C -0.062 175.748 175.900 -0.149 0.000 0.994 90 Y CA -1.278 56.930 58.100 0.180 0.000 1.031 90 Y CB 1.286 39.810 38.460 0.106 0.000 1.246 90 Y HN 0.558 nan 8.280 nan 0.000 0.449 91 S N 0.665 116.029 115.700 -0.561 0.000 2.713 91 S HA 0.343 4.813 4.470 -0.000 0.000 0.283 91 S C 0.836 174.820 174.600 -1.026 0.000 1.161 91 S CA -0.145 57.361 58.200 -1.156 0.000 0.999 91 S CB 1.253 63.434 63.200 -1.697 0.000 1.039 91 S HN 1.043 nan 8.310 nan 0.000 0.548 92 S N -0.034 115.121 115.700 -0.909 0.000 2.474 92 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 92 S C 0.824 174.925 174.600 -0.831 0.000 0.997 92 S CA 0.869 58.578 58.200 -0.818 0.000 0.949 92 S CB -0.738 62.176 63.200 -0.476 0.000 0.766 92 S HN 0.893 nan 8.310 nan 0.000 0.517 93 D N -0.952 119.050 120.400 -0.664 0.000 2.368 93 D HA 0.035 4.675 4.640 -0.000 0.000 0.218 93 D C -0.279 175.908 176.300 -0.187 0.000 1.112 93 D CA -0.608 53.187 54.000 -0.341 0.000 0.834 93 D CB -1.098 39.601 40.800 -0.169 0.000 0.953 93 D HN 0.592 nan 8.370 nan 0.000 0.505 94 W N 0.121 121.331 121.300 -0.150 0.000 3.382 94 W HA -0.216 4.444 4.660 0.000 0.000 0.323 94 W C -0.387 176.137 176.519 0.009 0.000 1.237 94 W CA -0.440 56.861 57.345 -0.074 0.000 0.652 94 W CB -2.384 27.021 29.460 -0.093 0.000 2.310 94 W HN 0.016 nan 8.180 nan 0.000 1.304 95 L N 1.920 123.177 121.223 0.056 0.000 2.439 95 L HA 0.348 4.688 4.340 -0.000 0.000 0.269 95 L C 1.002 178.081 176.870 0.348 0.000 1.179 95 L CA -0.415 54.552 54.840 0.211 0.000 0.828 95 L CB 0.162 42.389 42.059 0.279 0.000 1.106 95 L HN -0.125 nan 8.230 nan 0.000 0.467 96 I N 2.224 123.026 120.570 0.387 0.000 2.447 96 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 96 I C -0.636 175.691 176.117 0.350 0.000 1.023 96 I CA -0.463 61.079 61.300 0.404 0.000 1.083 96 I CB 1.342 39.507 38.000 0.274 0.000 1.245 96 I HN 0.417 nan 8.210 nan 0.000 0.434 97 Y N 4.694 125.145 120.300 0.252 0.000 2.630 97 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 97 Y C 0.190 176.185 175.900 0.157 0.000 1.051 97 Y CA -0.877 57.313 58.100 0.151 0.000 1.121 97 Y CB 2.033 40.522 38.460 0.048 0.000 1.299 97 Y HN 0.461 nan 8.280 nan 0.000 0.498 98 K N -0.746 119.803 120.400 0.247 0.000 2.482 98 K HA 0.792 5.112 4.320 -0.000 0.000 0.257 98 K C -1.465 175.188 176.600 0.088 0.000 0.969 98 K CA -0.927 55.431 56.287 0.118 0.000 0.842 98 K CB 2.433 34.705 32.500 -0.380 0.000 1.359 98 K HN 0.554 nan 8.250 nan 0.000 0.441 99 T N -0.187 114.370 114.554 0.003 0.000 2.893 99 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 99 T C -0.131 174.501 174.700 -0.112 0.000 1.027 99 T CA -0.359 61.608 62.100 -0.221 0.000 0.988 99 T CB 1.475 70.005 68.868 -0.564 0.000 1.043 99 T HN 0.776 nan 8.240 nan 0.000 0.461 100 T N -0.254 114.214 114.554 -0.143 0.000 3.145 100 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 100 T C 0.021 174.668 174.700 -0.088 0.000 1.003 100 T CA -0.113 61.963 62.100 -0.039 0.000 0.901 100 T CB -0.103 68.751 68.868 -0.023 0.000 1.112 100 T HN 0.632 nan 8.240 nan 0.000 0.535 101 D N 0.904 121.201 120.400 -0.171 0.000 2.837 101 D HA 0.488 5.128 4.640 -0.000 0.000 0.340 101 D C 0.750 176.942 176.300 -0.180 0.000 1.451 101 D CA -0.398 53.515 54.000 -0.144 0.000 0.798 101 D CB -0.085 40.639 40.800 -0.126 0.000 1.169 101 D HN 0.423 nan 8.370 nan 0.000 0.449 102 A N 0.478 123.135 122.820 -0.272 0.000 2.846 102 A HA -0.219 4.101 4.320 -0.000 0.000 0.287 102 A C 0.378 177.861 177.584 -0.168 0.000 1.469 102 A CA 0.754 52.605 52.037 -0.309 0.000 0.757 102 A CB -2.785 16.183 19.000 -0.054 0.000 1.033 102 A HN 0.689 nan 8.150 nan 0.000 0.516 103 Y N -4.257 115.903 120.300 -0.233 0.000 4.943 103 Y HA -0.351 4.198 4.550 -0.000 0.000 0.258 103 Y C 1.402 177.109 175.900 -0.322 0.000 0.930 103 Y CA 1.484 59.401 58.100 -0.305 0.000 1.902 103 Y CB -2.298 36.247 38.460 0.142 0.000 1.386 103 Y HN 0.655 nan 8.280 nan 0.000 0.558 104 Q N 0.422 120.103 119.800 -0.198 0.000 2.083 104 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 104 Q C 1.131 177.018 176.000 -0.188 0.000 0.969 104 Q CA 1.669 57.401 55.803 -0.119 0.000 0.838 104 Q CB 0.222 28.914 28.738 -0.077 0.000 0.900 104 Q HN 0.619 nan 8.270 nan 0.000 0.436 105 T N -2.490 111.831 114.554 -0.388 0.000 2.896 105 T HA 0.646 4.996 4.350 -0.000 0.000 0.297 105 T C -0.965 173.386 174.700 -0.582 0.000 1.108 105 T CA -0.850 61.065 62.100 -0.309 0.000 1.004 105 T CB 1.414 70.205 68.868 -0.129 0.000 1.159 105 T HN -0.022 nan 8.240 nan 0.000 0.499 106 F N -0.191 119.760 119.950 0.002 0.000 2.599 106 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 106 F C 0.169 176.012 175.800 0.072 0.000 1.076 106 F CA -0.751 57.267 58.000 0.030 0.000 0.937 106 F CB 2.942 41.962 39.000 0.034 0.000 1.282 106 F HN 0.656 nan 8.300 nan 0.000 0.460 107 T N 1.378 116.070 114.554 0.230 0.000 2.841 107 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 107 T C -0.751 173.886 174.700 -0.106 0.000 0.991 107 T CA -0.930 61.202 62.100 0.053 0.000 0.966 107 T CB 1.555 70.385 68.868 -0.065 0.000 0.962 107 T HN 0.476 nan 8.240 nan 0.000 0.438 108 K N 3.297 123.456 120.400 -0.401 0.000 2.416 108 K HA 0.253 4.573 4.320 -0.000 0.000 0.283 108 K C 0.927 177.299 176.600 -0.379 0.000 1.037 108 K CA -0.085 55.666 56.287 -0.895 0.000 0.995 108 K CB 0.144 32.141 32.500 -0.838 0.000 0.938 108 K HN 0.723 nan 8.250 nan 0.000 0.475 109 I N 0.468 120.875 120.570 -0.272 0.000 4.288 109 I HA 0.298 4.468 4.170 -0.000 0.000 0.331 109 I C -0.312 175.780 176.117 -0.043 0.000 1.322 109 I CA -0.602 60.632 61.300 -0.110 0.000 1.149 109 I CB 0.488 38.454 38.000 -0.057 0.000 1.112 109 I HN 0.263 nan 8.210 nan 0.000 0.403 110 R N 1.922 122.402 120.500 -0.034 0.000 2.584 110 R HA 0.389 4.729 4.340 -0.000 0.000 0.276 110 R C -0.456 175.866 176.300 0.037 0.000 1.046 110 R CA -0.234 55.882 56.100 0.027 0.000 0.906 110 R CB 1.992 32.343 30.300 0.087 0.000 1.215 110 R HN 0.333 nan 8.270 nan 0.000 0.449 111 S N 0.515 116.238 115.700 0.040 0.000 2.617 111 S HA 0.141 4.610 4.470 -0.000 0.000 0.259 111 S C 0.521 175.182 174.600 0.102 0.000 1.301 111 S CA -0.433 57.808 58.200 0.067 0.000 0.984 111 S CB 0.966 64.196 63.200 0.050 0.000 0.954 111 S HN 0.512 nan 8.310 nan 0.000 0.572 112 S N 0.344 116.111 115.700 0.112 0.000 2.552 112 S HA 0.133 4.603 4.470 -0.000 0.000 0.289 112 S C 1.178 175.852 174.600 0.124 0.000 1.304 112 S CA -0.151 58.134 58.200 0.143 0.000 1.063 112 S CB -0.169 63.106 63.200 0.124 0.000 0.848 112 S HN 0.972 nan 8.310 nan 0.000 0.499 113 S N 4.838 120.630 115.700 0.153 0.000 2.575 113 S HA 0.238 4.708 4.470 -0.000 0.000 0.215 113 S C 0.609 175.255 174.600 0.077 0.000 0.966 113 S CA -0.313 57.940 58.200 0.088 0.000 0.911 113 S CB -0.350 62.885 63.200 0.057 0.000 0.780 113 S HN 0.749 nan 8.310 nan 0.000 0.514 114 M N 1.963 121.643 119.600 0.133 0.000 2.260 114 M HA 0.300 4.780 4.480 -0.000 0.000 0.348 114 M C 1.546 177.880 176.300 0.057 0.000 1.342 114 M CA 1.394 56.765 55.300 0.118 0.000 1.040 114 M CB 0.064 32.765 32.600 0.169 0.000 1.810 114 M HN 0.563 nan 8.290 nan 0.000 0.453 115 G N 2.115 110.929 108.800 0.025 0.000 2.217 115 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 115 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 115 G C -0.091 174.800 174.900 -0.015 0.000 0.990 115 G CA -0.185 44.919 45.100 0.006 0.000 0.627 115 G HN 0.579 nan 8.290 nan 0.000 0.522 116 V N 1.297 121.196 119.914 -0.026 0.000 2.432 116 V HA 0.509 4.629 4.120 -0.000 0.000 0.275 116 V C 0.960 177.006 176.094 -0.080 0.000 1.043 116 V CA -0.330 61.944 62.300 -0.043 0.000 0.925 116 V CB 1.336 33.138 31.823 -0.036 0.000 0.985 116 V HN 0.581 nan 8.190 nan 0.000 0.466 117 c N 8.724 127.278 118.600 -0.075 0.000 2.303 117 c HA 0.560 5.130 4.570 -0.000 0.000 0.341 117 c C -1.884 172.143 174.090 -0.106 0.000 1.244 117 c CA -1.671 54.601 56.329 -0.096 0.000 1.765 117 c CB 0.181 42.651 42.510 -0.067 0.000 2.379 117 c HN 0.803 nan 8.230 nan 0.000 0.530 118 P HA 0.127 nan 4.420 nan 0.000 0.269 118 P C -0.800 176.436 177.300 -0.107 0.000 1.209 118 P CA 0.025 63.032 63.100 -0.155 0.000 0.776 118 P CB 0.443 31.991 31.700 -0.253 0.000 0.876 119 K N 3.533 123.881 120.400 -0.085 0.000 2.155 119 K HA 0.281 4.601 4.320 -0.000 0.000 0.240 119 K C -0.950 175.620 176.600 -0.049 0.000 1.193 119 K CA 0.311 56.563 56.287 -0.057 0.000 1.104 119 K CB -1.559 30.913 32.500 -0.046 0.000 1.558 119 K HN 0.346 nan 8.250 nan 0.000 0.313 120 I N 4.445 124.990 120.570 -0.043 0.000 2.534 120 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 120 I C -0.560 175.568 176.117 0.018 0.000 1.077 120 I CA -1.053 60.237 61.300 -0.017 0.000 1.051 120 I CB 1.870 39.848 38.000 -0.036 0.000 1.234 120 I HN 0.144 nan 8.210 nan 0.000 0.425 121 L N 6.122 127.371 121.223 0.044 0.000 2.361 121 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 121 L C -0.203 176.764 176.870 0.162 0.000 1.113 121 L CA 0.218 55.126 54.840 0.113 0.000 0.849 121 L CB 0.453 42.562 42.059 0.084 0.000 1.155 121 L HN 0.434 nan 8.230 nan 0.000 0.452 122 K N 3.739 124.278 120.400 0.232 0.000 2.550 122 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 122 K C -1.226 175.364 176.600 -0.017 0.000 0.943 122 K CA -0.646 55.700 56.287 0.098 0.000 0.806 122 K CB 1.454 33.976 32.500 0.036 0.000 1.289 122 K HN 0.261 nan 8.250 nan 0.000 0.435 123 K N 2.023 122.291 120.400 -0.220 0.000 2.126 123 K HA 0.580 4.900 4.320 -0.000 0.000 0.257 123 K C -0.518 175.926 176.600 -0.261 0.000 1.007 123 K CA -0.537 55.451 56.287 -0.497 0.000 0.928 123 K CB 0.628 32.834 32.500 -0.490 0.000 1.013 123 K HN 0.843 nan 8.250 nan 0.000 0.473 124 c N -0.803 117.639 118.600 -0.264 0.000 3.239 124 c HA 0.479 5.049 4.570 -0.000 0.000 0.329 124 c C 0.462 174.479 174.090 -0.121 0.000 1.252 124 c CA -0.987 55.257 56.329 -0.143 0.000 1.323 124 c CB 1.419 43.872 42.510 -0.095 0.000 1.663 124 c HN 0.976 nan 8.230 nan 0.000 0.487 125 R N 0.404 120.855 120.500 -0.081 0.000 2.316 125 R HA 0.273 4.613 4.340 -0.000 0.000 0.201 125 R C 0.646 176.921 176.300 -0.041 0.000 0.888 125 R CA 0.173 56.238 56.100 -0.059 0.000 1.041 125 R CB 0.450 30.720 30.300 -0.050 0.000 1.115 125 R HN 0.865 nan 8.270 nan 0.000 0.559 126 R N -0.776 119.701 120.500 -0.039 0.000 2.781 126 R HA 0.291 4.631 4.340 -0.000 0.000 0.269 126 R C -0.788 175.495 176.300 -0.029 0.000 1.025 126 R CA -0.835 55.249 56.100 -0.027 0.000 0.914 126 R CB 0.614 30.902 30.300 -0.022 0.000 1.236 126 R HN -0.321 nan 8.270 nan 0.000 0.465 127 D N 0.567 120.954 120.400 -0.022 0.000 2.178 127 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 127 D C 1.513 177.795 176.300 -0.029 0.000 0.980 127 D CA 2.231 56.217 54.000 -0.024 0.000 0.842 127 D CB -0.086 40.703 40.800 -0.018 0.000 0.948 127 D HN 0.616 nan 8.370 nan 0.000 0.472 128 S N 0.109 115.795 115.700 -0.023 0.000 2.555 128 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 128 S C 1.163 175.746 174.600 -0.028 0.000 0.978 128 S CA 0.443 58.630 58.200 -0.022 0.000 0.934 128 S CB 0.060 63.253 63.200 -0.012 0.000 0.766 128 S HN 0.044 nan 8.310 nan 0.000 0.533 129 D N 0.929 121.308 120.400 -0.034 0.000 2.347 129 D HA 0.137 4.777 4.640 -0.000 0.000 0.215 129 D C 0.373 176.647 176.300 -0.044 0.000 0.976 129 D CA 0.207 54.183 54.000 -0.040 0.000 0.884 129 D CB -0.132 40.638 40.800 -0.050 0.000 0.915 129 D HN 0.424 nan 8.370 nan 0.000 0.526 130 c N 0.549 119.120 118.600 -0.049 0.000 2.399 130 c HA 0.463 5.033 4.570 -0.000 0.000 0.348 130 c C 0.887 174.924 174.090 -0.087 0.000 1.183 130 c CA -1.150 55.144 56.329 -0.058 0.000 2.023 130 c CB 1.067 43.546 42.510 -0.052 0.000 2.361 130 c HN 0.117 nan 8.230 nan 0.000 0.521 131 L N 1.979 123.133 121.223 -0.115 0.000 2.479 131 L HA 0.287 4.627 4.340 -0.000 0.000 0.270 131 L C 1.050 177.777 176.870 -0.238 0.000 1.236 131 L CA -0.070 54.652 54.840 -0.197 0.000 0.823 131 L CB 0.004 41.915 42.059 -0.246 0.000 1.098 131 L HN 0.869 nan 8.230 nan 0.000 0.500 132 A N 1.177 123.763 122.820 -0.390 0.000 2.540 132 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 132 A C 1.182 178.617 177.584 -0.247 0.000 1.061 132 A CA 0.600 52.417 52.037 -0.366 0.000 0.758 132 A CB -0.377 18.170 19.000 -0.755 0.000 0.991 132 A HN 1.112 nan 8.150 nan 0.000 0.502 133 G N 0.536 109.256 108.800 -0.132 0.000 2.213 133 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 133 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 133 G C 0.285 175.141 174.900 -0.073 0.000 0.991 133 G CA 0.172 45.219 45.100 -0.089 0.000 0.629 133 G HN 1.247 nan 8.290 nan 0.000 0.517 134 c N 0.742 119.291 118.600 -0.084 0.000 2.397 134 c HA 0.884 5.454 4.570 -0.000 0.000 0.343 134 c C 0.728 174.792 174.090 -0.043 0.000 1.188 134 c CA -0.249 56.043 56.329 -0.062 0.000 1.992 134 c CB 1.295 43.762 42.510 -0.070 0.000 2.358 134 c HN 1.106 nan 8.230 nan 0.000 0.518 135 V N -0.346 119.552 119.914 -0.026 0.000 3.001 135 V HA 0.692 4.811 4.120 -0.000 0.000 0.314 135 V C -0.266 175.823 176.094 -0.009 0.000 1.099 135 V CA -0.743 61.547 62.300 -0.018 0.000 0.989 135 V CB 1.109 32.926 31.823 -0.011 0.000 1.040 135 V HN 1.008 nan 8.190 nan 0.000 0.434 136 c N 2.799 121.393 118.600 -0.010 0.000 2.415 136 c HA 0.815 5.385 4.570 -0.000 0.000 0.369 136 c C 1.107 175.201 174.090 0.006 0.000 1.279 136 c CA 0.667 56.992 56.329 -0.006 0.000 1.886 136 c CB -0.678 41.819 42.510 -0.021 0.000 2.468 136 c HN 1.361 nan 8.230 nan 0.000 0.553 137 G N 5.511 114.327 108.800 0.026 0.000 2.531 137 G HA2 0.517 4.477 3.960 -0.000 0.000 0.313 137 G HA3 0.517 4.477 3.960 -0.000 0.000 0.313 137 G C -1.524 173.396 174.900 0.034 0.000 1.238 137 G CA -0.553 44.567 45.100 0.034 0.000 0.994 137 G HN 0.573 nan 8.290 nan 0.000 0.493 138 P HA 0.021 nan 4.420 nan 0.000 0.237 138 P C 0.405 177.731 177.300 0.043 0.000 1.178 138 P CA 0.557 63.674 63.100 0.029 0.000 0.766 138 P CB 0.397 32.110 31.700 0.023 0.000 0.876 139 N N -0.505 118.243 118.700 0.081 0.000 2.214 139 N HA 0.206 4.946 4.740 -0.000 0.000 0.214 139 N C 1.129 176.724 175.510 0.140 0.000 1.132 139 N CA 0.651 53.776 53.050 0.125 0.000 0.856 139 N CB 0.031 38.622 38.487 0.174 0.000 1.020 139 N HN 0.110 nan 8.380 nan 0.000 0.509 140 G N 0.006 108.832 108.800 0.044 0.000 2.137 140 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 140 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 140 G C -0.308 174.393 174.900 -0.330 0.000 1.002 140 G CA -0.150 44.880 45.100 -0.118 0.000 0.702 140 G HN 0.250 nan 8.290 nan 0.000 0.515 141 F N -0.349 119.592 119.950 -0.015 0.000 2.546 141 F HA 0.612 5.139 4.527 -0.000 0.000 0.320 141 F C 1.107 176.894 175.800 -0.023 0.000 1.076 141 F CA -0.990 56.999 58.000 -0.019 0.000 0.928 141 F CB 1.454 40.444 39.000 -0.018 0.000 1.189 141 F HN 0.150 nan 8.300 nan 0.000 0.465 142 c N 1.637 120.326 118.600 0.149 0.000 2.605 142 c HA 0.793 5.363 4.570 -0.000 0.000 0.404 142 c C 0.808 174.937 174.090 0.064 0.000 1.284 142 c CA -0.187 56.181 56.329 0.066 0.000 2.199 142 c CB -0.183 42.342 42.510 0.025 0.000 2.647 142 c HN 0.992 nan 8.230 nan 0.000 0.604 143 G N 1.261 110.074 108.800 0.023 0.000 2.548 143 G HA2 0.537 4.497 3.960 -0.000 0.000 0.301 143 G HA3 0.537 4.497 3.960 -0.000 0.000 0.301 143 G C -0.812 174.081 174.900 -0.012 0.000 1.349 143 G CA -0.358 44.746 45.100 0.006 0.000 0.792 143 G HN 0.702 nan 8.290 nan 0.000 0.481 144 S N 0.000 115.690 115.700 -0.017 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 144 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 144 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517