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 3f65_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SXXXXXXMLV NTTPYIFAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKL LMFMPGDEVX XXXXXXXXXS LNDYGELQTW DATA SEQUENCE XIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.268 174.600 -0.553 0.000 1.055 1 S CA 0.000 57.485 58.200 -1.191 0.000 1.107 1 S CB 0.000 62.869 63.200 -0.551 0.000 0.593 2 L N 3.434 124.409 121.223 -0.413 0.000 2.312 2 L HA 0.850 5.191 4.340 0.002 0.000 0.281 2 L C 0.383 177.210 176.870 -0.073 0.000 1.070 2 L CA -0.420 54.337 54.840 -0.139 0.000 0.805 2 L CB 1.269 43.319 42.059 -0.014 0.000 1.174 2 L HN 0.777 nan 8.230 nan 0.000 0.434 3 A N 2.556 125.362 122.820 -0.024 0.000 2.556 3 A HA 0.818 5.139 4.320 0.002 0.000 0.294 3 A C -0.791 176.813 177.584 0.034 0.000 1.091 3 A CA -0.581 51.456 52.037 -0.001 0.000 0.704 3 A CB 1.986 20.977 19.000 -0.015 0.000 1.300 3 A HN 0.470 nan 8.150 nan 0.000 0.406 4 V N -0.580 119.370 119.914 0.060 0.000 2.850 4 V HA 0.511 4.633 4.120 0.002 0.000 0.315 4 V C 0.837 176.993 176.094 0.104 0.000 1.064 4 V CA 0.026 62.392 62.300 0.111 0.000 0.979 4 V CB 1.596 33.539 31.823 0.201 0.000 1.039 4 V HN 0.969 nan 8.190 nan 0.000 0.452 5 D N 0.630 121.108 120.400 0.131 0.000 2.219 5 D HA -0.105 4.537 4.640 0.002 0.000 0.205 5 D C 0.578 176.874 176.300 -0.008 0.000 0.970 5 D CA 0.948 54.986 54.000 0.063 0.000 0.851 5 D CB 0.438 41.280 40.800 0.069 0.000 0.943 5 D HN 0.781 nan 8.370 nan 0.000 0.488 6 Q N -0.776 118.984 119.800 -0.066 0.000 2.495 6 Q HA 0.362 4.704 4.340 0.002 0.000 0.283 6 Q C 0.819 176.690 176.000 -0.215 0.000 1.097 6 Q CA -0.384 55.244 55.803 -0.293 0.000 0.836 6 Q CB 1.928 30.203 28.738 -0.771 0.000 1.426 6 Q HN 0.092 nan 8.270 nan 0.000 0.459 7 T N -3.245 111.189 114.554 -0.199 0.000 3.023 7 T HA 0.108 4.459 4.350 0.002 0.000 0.249 7 T C 0.617 175.292 174.700 -0.043 0.000 1.050 7 T CA 0.106 62.164 62.100 -0.070 0.000 1.088 7 T CB 0.167 69.022 68.868 -0.022 0.000 0.946 7 T HN 0.440 nan 8.240 nan 0.000 0.480 8 R N -0.668 119.749 120.500 -0.139 0.000 2.774 8 R HA 0.754 5.096 4.340 0.002 0.000 0.272 8 R C -2.171 174.006 176.300 -0.206 0.000 1.000 8 R CA -1.222 54.874 56.100 -0.005 0.000 0.906 8 R CB -0.014 30.408 30.300 0.203 0.000 1.227 8 R HN 0.384 nan 8.270 nan 0.000 0.468 9 Y N -0.118 120.260 120.300 0.129 0.000 2.499 9 Y HA 0.736 5.287 4.550 0.002 0.000 0.347 9 Y C 0.205 176.212 175.900 0.178 0.000 0.987 9 Y CA -1.258 56.897 58.100 0.092 0.000 1.044 9 Y CB 2.649 41.125 38.460 0.027 0.000 1.245 9 Y HN 0.599 nan 8.280 nan 0.000 0.461 10 I N 3.504 124.236 120.570 0.271 0.000 2.382 10 I HA 0.181 4.352 4.170 0.002 0.000 0.285 10 I C -1.163 175.067 176.117 0.187 0.000 1.007 10 I CA -0.639 60.802 61.300 0.236 0.000 1.142 10 I CB 1.093 39.155 38.000 0.104 0.000 1.289 10 I HN 0.437 nan 8.210 nan 0.000 0.453 11 F N 6.962 126.967 119.950 0.092 0.000 2.421 11 F HA 0.379 4.907 4.527 0.002 0.000 0.358 11 F C 0.573 176.390 175.800 0.029 0.000 1.115 11 F CA -0.332 57.716 58.000 0.079 0.000 1.160 11 F CB 0.390 39.455 39.000 0.108 0.000 1.123 11 F HN 0.354 nan 8.300 nan 0.000 0.508 12 R N 3.741 124.237 120.500 -0.008 0.000 2.308 12 R HA 0.247 4.588 4.340 0.002 0.000 0.305 12 R C 1.441 177.787 176.300 0.075 0.000 1.053 12 R CA 0.172 56.267 56.100 -0.009 0.000 0.957 12 R CB 0.989 31.249 30.300 -0.067 0.000 1.022 12 R HN 0.970 nan 8.270 nan 0.000 0.461 13 G N 2.408 111.194 108.800 -0.023 0.000 2.507 13 G HA2 -0.335 3.626 3.960 0.002 0.000 0.221 13 G HA3 -0.335 3.626 3.960 0.002 0.000 0.221 13 G C 0.824 175.822 174.900 0.162 0.000 1.119 13 G CA 1.237 46.358 45.100 0.036 0.000 0.751 13 G HN 0.764 nan 8.290 nan 0.000 0.574 14 D N 0.173 120.624 120.400 0.084 0.000 2.340 14 D HA 0.035 4.677 4.640 0.002 0.000 0.220 14 D C 0.492 176.833 176.300 0.068 0.000 1.039 14 D CA 0.026 54.070 54.000 0.074 0.000 0.866 14 D CB -0.079 40.742 40.800 0.035 0.000 0.913 14 D HN 0.198 nan 8.370 nan 0.000 0.523 15 E N 0.813 121.047 120.200 0.056 0.000 2.313 15 E HA 0.090 4.441 4.350 0.002 0.000 0.272 15 E C 0.229 176.893 176.600 0.107 0.000 1.038 15 E CA -0.339 56.046 56.400 -0.025 0.000 0.863 15 E CB 1.386 30.920 29.700 -0.276 0.000 1.060 15 E HN -0.074 nan 8.360 nan 0.000 0.402 16 D N 0.631 121.075 120.400 0.073 0.000 2.149 16 D HA 0.041 4.682 4.640 0.002 0.000 0.201 16 D C 0.135 176.571 176.300 0.227 0.000 0.972 16 D CA 1.083 55.166 54.000 0.139 0.000 0.835 16 D CB 0.378 41.222 40.800 0.074 0.000 0.966 16 D HN 0.488 nan 8.370 nan 0.000 0.476 17 A N -0.774 122.093 122.820 0.078 0.000 2.610 17 A HA 0.562 4.883 4.320 0.002 0.000 0.291 17 A C -1.880 175.576 177.584 -0.214 0.000 1.086 17 A CA -0.629 51.469 52.037 0.103 0.000 0.677 17 A CB 1.007 20.066 19.000 0.099 0.000 1.278 17 A HN 0.061 nan 8.150 nan 0.000 0.414 18 L N 1.663 122.813 121.223 -0.123 0.000 2.319 18 L HA 0.509 4.850 4.340 0.002 0.000 0.281 18 L C -0.598 176.214 176.870 -0.097 0.000 1.005 18 L CA -0.230 54.485 54.840 -0.209 0.000 0.828 18 L CB 1.603 43.547 42.059 -0.192 0.000 1.227 18 L HN 0.836 nan 8.230 nan 0.000 0.415 19 T N 5.373 119.869 114.554 -0.095 0.000 2.780 19 T HA 0.465 4.817 4.350 0.002 0.000 0.294 19 T C -0.162 174.483 174.700 -0.092 0.000 0.949 19 T CA -0.047 62.005 62.100 -0.080 0.000 1.074 19 T CB 0.917 69.750 68.868 -0.058 0.000 0.910 19 T HN 0.255 nan 8.240 nan 0.000 0.501 20 I N 2.406 122.895 120.570 -0.135 0.000 2.603 20 I HA 0.437 4.609 4.170 0.002 0.000 0.300 20 I C 0.397 176.450 176.117 -0.106 0.000 1.017 20 I CA -0.397 60.807 61.300 -0.160 0.000 1.098 20 I CB 2.342 40.124 38.000 -0.363 0.000 1.279 20 I HN 0.470 nan 8.210 nan 0.000 0.437 21 T N 5.481 120.010 114.554 -0.042 0.000 2.792 21 T HA 0.645 4.997 4.350 0.002 0.000 0.280 21 T C -1.285 173.402 174.700 -0.021 0.000 0.990 21 T CA -0.550 61.525 62.100 -0.043 0.000 0.960 21 T CB 0.814 69.673 68.868 -0.015 0.000 0.939 21 T HN 0.473 nan 8.240 nan 0.000 0.439 22 V N 5.695 125.579 119.914 -0.051 0.000 2.513 22 V HA 0.902 5.023 4.120 0.002 0.000 0.299 22 V C -0.205 175.899 176.094 0.018 0.000 1.035 22 V CA -0.285 62.015 62.300 -0.001 0.000 0.889 22 V CB 1.695 33.534 31.823 0.026 0.000 0.988 22 V HN 1.084 nan 8.190 nan 0.000 0.440 23 T N 2.737 117.307 114.554 0.027 0.000 2.829 23 T HA 0.449 4.801 4.350 0.002 0.000 0.280 23 T C -0.371 174.336 174.700 0.013 0.000 0.999 23 T CA -0.618 61.496 62.100 0.023 0.000 0.983 23 T CB 1.232 70.108 68.868 0.012 0.000 0.968 23 T HN 0.789 nan 8.240 nan 0.000 0.446 24 N N 2.210 120.926 118.700 0.026 0.000 2.437 24 N HA 0.120 4.861 4.740 0.002 0.000 0.243 24 N C 0.700 176.202 175.510 -0.013 0.000 1.041 24 N CA -0.750 52.298 53.050 -0.002 0.000 0.940 24 N CB 0.453 38.989 38.487 0.082 0.000 1.133 24 N HN 0.803 nan 8.380 nan 0.000 0.506 25 N N 1.694 120.356 118.700 -0.064 0.000 2.521 25 N HA -0.042 4.699 4.740 0.002 0.000 0.188 25 N C -0.189 175.315 175.510 -0.010 0.000 1.146 25 N CA -0.017 53.012 53.050 -0.035 0.000 0.893 25 N CB 0.052 38.511 38.487 -0.047 0.000 0.975 25 N HN 0.504 nan 8.380 nan 0.000 0.451 26 D N -0.004 120.400 120.400 0.006 0.000 2.341 26 D HA 0.160 4.801 4.640 0.002 0.000 0.245 26 D C 0.602 176.953 176.300 0.085 0.000 1.106 26 D CA -0.092 53.959 54.000 0.084 0.000 0.905 26 D CB 0.891 41.832 40.800 0.235 0.000 1.202 26 D HN 0.034 nan 8.370 nan 0.000 0.426 27 K N 1.533 121.978 120.400 0.075 0.000 2.354 27 K HA 0.086 4.408 4.320 0.002 0.000 0.194 27 K C 1.120 177.756 176.600 0.060 0.000 1.038 27 K CA 0.463 56.785 56.287 0.058 0.000 1.052 27 K CB 0.825 33.350 32.500 0.041 0.000 0.861 27 K HN 0.513 nan 8.250 nan 0.000 0.535 28 E N 1.558 121.802 120.200 0.075 0.000 2.357 28 E HA 0.104 4.455 4.350 0.002 0.000 0.202 28 E C 0.499 177.138 176.600 0.065 0.000 0.855 28 E CA -0.096 56.339 56.400 0.058 0.000 1.048 28 E CB 0.133 29.860 29.700 0.045 0.000 1.037 28 E HN 0.130 nan 8.360 nan 0.000 0.499 29 R N 0.802 121.362 120.500 0.100 0.000 2.390 29 R HA 0.457 4.799 4.340 0.002 0.000 0.291 29 R C -0.189 176.189 176.300 0.131 0.000 1.070 29 R CA 0.176 56.313 56.100 0.063 0.000 1.014 29 R CB 1.331 31.634 30.300 0.006 0.000 1.007 29 R HN 0.265 nan 8.270 nan 0.000 0.466 30 T N 2.984 117.560 114.554 0.038 0.000 2.743 30 T HA 0.338 4.690 4.350 0.002 0.000 0.293 30 T C -0.709 174.003 174.700 0.020 0.000 0.945 30 T CA -0.433 61.719 62.100 0.087 0.000 1.030 30 T CB 0.139 69.035 68.868 0.047 0.000 0.912 30 T HN 0.250 nan 8.240 nan 0.000 0.483 31 F N 3.219 123.182 119.950 0.021 0.000 2.421 31 F HA 0.601 5.129 4.527 0.002 0.000 0.337 31 F C 1.254 177.039 175.800 -0.024 0.000 1.105 31 F CA -0.402 57.599 58.000 0.002 0.000 1.049 31 F CB 1.448 40.456 39.000 0.012 0.000 1.139 31 F HN 0.767 nan 8.300 nan 0.000 0.479 32 G N 0.737 109.573 108.800 0.061 0.000 2.634 32 G HA2 0.516 4.477 3.960 0.002 0.000 0.255 32 G HA3 0.516 4.477 3.960 0.002 0.000 0.255 32 G C -0.460 174.354 174.900 -0.143 0.000 1.205 32 G CA -0.228 44.840 45.100 -0.052 0.000 0.884 32 G HN 0.961 nan 8.290 nan 0.000 0.549 33 G N -1.095 107.417 108.800 -0.481 0.000 2.759 33 G HA2 0.535 4.496 3.960 0.002 0.000 0.297 33 G HA3 0.535 4.496 3.960 0.002 0.000 0.297 33 G C -1.485 172.910 174.900 -0.841 0.000 1.434 33 G CA -0.440 44.182 45.100 -0.797 0.000 0.980 33 G HN 0.676 nan 8.290 nan 0.000 0.531 34 Q N 0.106 119.735 119.800 -0.285 0.000 2.331 34 Q HA 0.711 5.053 4.340 0.002 0.000 0.272 34 Q C -1.243 174.943 176.000 0.310 0.000 1.062 34 Q CA -0.911 54.916 55.803 0.040 0.000 0.806 34 Q CB 2.358 31.166 28.738 0.117 0.000 1.312 34 Q HN 1.078 nan 8.270 nan 0.000 0.431 35 A N 3.403 126.480 122.820 0.429 0.000 2.422 35 A HA 0.828 5.150 4.320 0.002 0.000 0.302 35 A C -1.906 175.935 177.584 0.428 0.000 1.041 35 A CA -0.526 51.720 52.037 0.347 0.000 0.708 35 A CB 0.676 19.843 19.000 0.278 0.000 1.257 35 A HN 0.807 nan 8.150 nan 0.000 0.414 36 W N 0.701 122.054 121.300 0.088 0.000 2.988 36 W HA 0.742 5.403 4.660 0.002 0.000 0.355 36 W C -2.187 174.385 176.519 0.088 0.000 1.233 36 W CA -1.119 56.274 57.345 0.080 0.000 1.176 36 W CB 0.860 30.362 29.460 0.070 0.000 1.477 36 W HN 0.513 nan 8.180 nan 0.000 0.582 37 V N 2.366 122.408 119.914 0.214 0.000 2.540 37 V HA 0.388 4.509 4.120 0.002 0.000 0.302 37 V C -0.935 175.344 176.094 0.308 0.000 1.035 37 V CA -0.392 61.983 62.300 0.127 0.000 0.873 37 V CB 1.422 33.313 31.823 0.114 0.000 0.992 37 V HN 0.561 nan 8.190 nan 0.000 0.428 38 D N 1.962 122.544 120.400 0.304 0.000 2.340 38 D HA 0.427 5.069 4.640 0.002 0.000 0.243 38 D C -0.458 176.063 176.300 0.369 0.000 0.988 38 D CA -0.528 53.702 54.000 0.383 0.000 0.959 38 D CB 1.403 42.467 40.800 0.439 0.000 1.226 38 D HN 0.388 nan 8.370 nan 0.000 0.509 39 N N 0.551 119.444 118.700 0.322 0.000 2.513 39 N HA 0.208 4.949 4.740 0.002 0.000 0.274 39 N C 1.413 177.037 175.510 0.190 0.000 1.189 39 N CA -0.263 52.935 53.050 0.246 0.000 0.975 39 N CB 1.415 40.021 38.487 0.199 0.000 1.157 39 N HN 0.361 nan 8.380 nan 0.000 0.465 40 I N 0.408 120.958 120.570 -0.033 0.000 2.226 40 I HA -0.148 4.023 4.170 0.002 0.000 0.245 40 I C 1.202 177.399 176.117 0.134 0.000 1.100 40 I CA 1.005 62.274 61.300 -0.051 0.000 1.374 40 I CB 0.062 37.882 38.000 -0.300 0.000 1.057 40 I HN 0.252 nan 8.210 nan 0.000 0.413 41 V N 1.599 121.555 119.914 0.070 0.000 2.408 41 V HA 0.243 4.364 4.120 0.002 0.000 0.267 41 V C 1.145 177.301 176.094 0.103 0.000 1.047 41 V CA 0.465 62.815 62.300 0.082 0.000 0.937 41 V CB 0.998 32.845 31.823 0.040 0.000 0.999 41 V HN 0.417 nan 8.190 nan 0.000 0.472 42 E N 4.737 125.004 120.200 0.111 0.000 2.118 42 E HA -0.222 4.129 4.350 0.002 0.000 0.195 42 E C 2.041 178.687 176.600 0.076 0.000 0.992 42 E CA 2.103 58.567 56.400 0.106 0.000 0.804 42 E CB -0.785 28.969 29.700 0.089 0.000 0.741 42 E HN 1.221 nan 8.360 nan 0.000 0.458 43 K N 0.855 121.288 120.400 0.056 0.000 2.362 43 K HA -0.025 4.297 4.320 0.002 0.000 0.200 43 K C 1.226 177.844 176.600 0.031 0.000 1.046 43 K CA 1.043 57.351 56.287 0.036 0.000 0.952 43 K CB -0.353 32.162 32.500 0.025 0.000 0.753 43 K HN 0.438 nan 8.250 nan 0.000 0.466 44 D N 1.131 121.557 120.400 0.044 0.000 2.422 44 D HA 0.043 4.684 4.640 0.002 0.000 0.227 44 D C 0.743 177.074 176.300 0.053 0.000 1.190 44 D CA 0.500 54.522 54.000 0.036 0.000 0.905 44 D CB 0.869 41.698 40.800 0.049 0.000 1.034 44 D HN 0.336 nan 8.370 nan 0.000 0.507 45 T N -0.521 114.048 114.554 0.024 0.000 3.105 45 T HA 0.237 4.589 4.350 0.002 0.000 0.253 45 T C 1.130 175.834 174.700 0.007 0.000 1.047 45 T CA -0.410 61.708 62.100 0.031 0.000 0.944 45 T CB -0.237 68.641 68.868 0.016 0.000 1.016 45 T HN 0.354 nan 8.240 nan 0.000 0.544 46 R N 2.865 123.345 120.500 -0.033 0.000 2.522 46 R HA 0.436 4.777 4.340 0.002 0.000 0.284 46 R C -2.423 173.883 176.300 0.010 0.000 1.032 46 R CA -1.490 54.550 56.100 -0.100 0.000 1.049 46 R CB -1.364 28.722 30.300 -0.357 0.000 0.956 46 R HN 0.449 nan 8.270 nan 0.000 0.422 47 P HA 0.038 nan 4.420 nan 0.000 0.268 47 P C 0.094 177.413 177.300 0.032 0.000 1.204 47 P CA 0.628 63.742 63.100 0.023 0.000 0.768 47 P CB 1.344 33.035 31.700 -0.014 0.000 0.842 48 T N 0.308 114.824 114.554 -0.062 0.000 3.393 48 T HA 0.294 4.645 4.350 0.002 0.000 0.231 48 T C 0.129 174.409 174.700 -0.700 0.000 0.983 48 T CA 0.176 62.072 62.100 -0.341 0.000 1.272 48 T CB -0.030 68.700 68.868 -0.231 0.000 1.214 48 T HN 0.204 nan 8.240 nan 0.000 0.368 49 F N 0.605 120.384 119.950 -0.284 0.000 2.577 49 F HA 0.784 5.312 4.527 0.002 0.000 0.318 49 F C -0.705 175.041 175.800 -0.090 0.000 1.065 49 F CA -1.279 56.575 58.000 -0.243 0.000 0.929 49 F CB 2.451 41.272 39.000 -0.299 0.000 1.237 49 F HN 0.027 nan 8.300 nan 0.000 0.468 50 V N 2.701 122.695 119.914 0.134 0.000 2.604 50 V HA 0.556 4.677 4.120 0.002 0.000 0.305 50 V C -0.987 175.181 176.094 0.125 0.000 1.043 50 V CA -0.831 61.538 62.300 0.115 0.000 0.888 50 V CB 2.266 34.127 31.823 0.064 0.000 0.995 50 V HN 0.506 nan 8.190 nan 0.000 0.429 51 V N 4.410 124.401 119.914 0.129 0.000 2.398 51 V HA 0.656 4.777 4.120 0.002 0.000 0.286 51 V C 0.208 176.364 176.094 0.102 0.000 1.026 51 V CA -0.320 62.042 62.300 0.103 0.000 0.868 51 V CB 1.771 33.658 31.823 0.106 0.000 0.982 51 V HN 1.023 nan 8.190 nan 0.000 0.443 52 T N 3.523 118.117 114.554 0.065 0.000 2.876 52 T HA 0.622 4.974 4.350 0.002 0.000 0.289 52 T C -2.938 171.771 174.700 0.014 0.000 1.014 52 T CA -2.266 59.870 62.100 0.061 0.000 0.986 52 T CB 2.334 71.234 68.868 0.053 0.000 1.021 52 T HN 0.444 nan 8.240 nan 0.000 0.458 53 P HA 0.143 nan 4.420 nan 0.000 0.271 53 P C 0.997 178.429 177.300 0.220 0.000 1.216 53 P CA -0.327 62.841 63.100 0.114 0.000 0.771 53 P CB 1.091 32.876 31.700 0.140 0.000 0.864 54 S N 1.188 117.012 115.700 0.205 0.000 2.461 54 S HA 0.057 4.529 4.470 0.002 0.000 0.228 54 S C 0.838 175.602 174.600 0.273 0.000 1.005 54 S CA 0.170 58.513 58.200 0.240 0.000 0.942 54 S CB -0.825 62.473 63.200 0.163 0.000 0.776 54 S HN 0.509 nan 8.310 nan 0.000 0.514 55 F N 1.094 121.188 119.950 0.240 0.000 2.556 55 F HA 0.799 5.327 4.527 0.002 0.000 0.314 55 F C -0.709 175.227 175.800 0.226 0.000 1.106 55 F CA -2.383 55.687 58.000 0.116 0.000 0.911 55 F CB 0.734 39.754 39.000 0.033 0.000 1.190 55 F HN 0.367 nan 8.300 nan 0.000 0.448 56 F N 0.345 120.331 119.950 0.059 0.000 2.779 56 F HA 0.885 5.413 4.527 0.002 0.000 0.316 56 F C -0.697 175.139 175.800 0.060 0.000 1.164 56 F CA -1.430 56.601 58.000 0.052 0.000 0.924 56 F CB 1.028 40.057 39.000 0.049 0.000 1.348 56 F HN 0.961 nan 8.300 nan 0.000 0.467 57 K N 0.249 120.808 120.400 0.265 0.000 2.422 57 K HA 0.863 5.185 4.320 0.002 0.000 0.251 57 K C -2.032 174.722 176.600 0.257 0.000 0.933 57 K CA -0.622 55.767 56.287 0.170 0.000 0.798 57 K CB 1.689 34.246 32.500 0.094 0.000 1.238 57 K HN 0.996 nan 8.250 nan 0.000 0.428 58 V N 1.804 121.858 119.914 0.234 0.000 2.483 58 V HA 0.727 4.849 4.120 0.002 0.000 0.297 58 V C 0.643 176.834 176.094 0.163 0.000 1.027 58 V CA -1.192 61.234 62.300 0.209 0.000 0.855 58 V CB 0.755 32.721 31.823 0.239 0.000 0.995 58 V HN 1.188 nan 8.190 nan 0.000 0.424 59 K N 5.423 125.894 120.400 0.119 0.000 2.286 59 K HA 0.416 4.738 4.320 0.002 0.000 0.256 59 K C -2.606 174.057 176.600 0.105 0.000 0.999 59 K CA -1.181 55.164 56.287 0.097 0.000 0.908 59 K CB -0.716 31.826 32.500 0.069 0.000 0.981 59 K HN 0.610 nan 8.250 nan 0.000 0.500 60 P HA 0.054 nan 4.420 nan 0.000 0.263 60 P C -0.511 176.832 177.300 0.070 0.000 1.195 60 P CA 0.529 63.687 63.100 0.096 0.000 0.762 60 P CB -0.066 31.681 31.700 0.077 0.000 0.799 61 N N 0.137 118.876 118.700 0.064 0.000 2.678 61 N HA -0.188 4.554 4.740 0.002 0.000 0.249 61 N C 0.687 176.222 175.510 0.043 0.000 1.119 61 N CA 0.633 53.709 53.050 0.044 0.000 0.718 61 N CB -0.814 37.694 38.487 0.035 0.000 1.060 61 N HN 0.611 nan 8.380 nan 0.000 0.552 62 G N -0.718 108.115 108.800 0.055 0.000 2.537 62 G HA2 0.592 4.554 3.960 0.002 0.000 0.297 62 G HA3 0.592 4.554 3.960 0.002 0.000 0.297 62 G C -0.470 174.458 174.900 0.047 0.000 1.310 62 G CA -0.268 44.862 45.100 0.051 0.000 1.027 62 G HN 0.140 nan 8.290 nan 0.000 0.505 63 Q N -1.328 118.495 119.800 0.037 0.000 2.451 63 Q HA 0.529 4.871 4.340 0.002 0.000 0.281 63 Q C -1.447 174.556 176.000 0.005 0.000 1.099 63 Q CA -0.775 55.041 55.803 0.021 0.000 0.806 63 Q CB 2.657 31.398 28.738 0.005 0.000 1.419 63 Q HN 0.468 nan 8.270 nan 0.000 0.427 64 Q N 0.718 120.493 119.800 -0.041 0.000 2.263 64 Q HA 0.329 4.671 4.340 0.002 0.000 0.266 64 Q C -1.560 174.321 176.000 -0.198 0.000 1.002 64 Q CA -0.463 55.262 55.803 -0.130 0.000 0.790 64 Q CB 1.925 30.533 28.738 -0.216 0.000 1.272 64 Q HN 0.683 nan 8.270 nan 0.000 0.435 65 T N 1.884 116.338 114.554 -0.166 0.000 2.889 65 T HA 0.728 5.080 4.350 0.002 0.000 0.291 65 T C -0.057 174.511 174.700 -0.219 0.000 0.995 65 T CA -0.628 61.377 62.100 -0.159 0.000 1.092 65 T CB 0.478 69.290 68.868 -0.093 0.000 0.954 65 T HN 0.526 nan 8.240 nan 0.000 0.506 66 L N 2.100 123.196 121.223 -0.210 0.000 2.362 66 L HA 0.610 4.951 4.340 0.002 0.000 0.271 66 L C 0.353 177.155 176.870 -0.114 0.000 1.002 66 L CA -1.230 53.494 54.840 -0.193 0.000 0.818 66 L CB 2.140 44.061 42.059 -0.229 0.000 1.298 66 L HN 0.569 nan 8.230 nan 0.000 0.420 67 R N 2.834 123.298 120.500 -0.061 0.000 2.295 67 R HA 0.539 4.880 4.340 0.002 0.000 0.324 67 R C -0.870 175.448 176.300 0.030 0.000 0.968 67 R CA -0.716 55.374 56.100 -0.016 0.000 0.837 67 R CB 1.684 31.988 30.300 0.007 0.000 1.133 67 R HN 0.415 nan 8.270 nan 0.000 0.450 68 I N 6.187 126.791 120.570 0.057 0.000 2.322 68 I HA 0.230 4.402 4.170 0.002 0.000 0.292 68 I C 0.532 176.856 176.117 0.345 0.000 1.060 68 I CA -0.188 61.202 61.300 0.150 0.000 1.309 68 I CB 0.272 38.335 38.000 0.105 0.000 1.415 68 I HN 0.604 nan 8.210 nan 0.000 0.492 69 I N 4.110 124.849 120.570 0.282 0.000 2.474 69 I HA 0.508 4.679 4.170 0.002 0.000 0.294 69 I C -0.116 176.079 176.117 0.129 0.000 1.005 69 I CA -0.987 60.474 61.300 0.268 0.000 1.113 69 I CB 2.167 40.253 38.000 0.144 0.000 1.289 69 I HN 0.541 nan 8.210 nan 0.000 0.436 70 M N 5.782 125.345 119.600 -0.061 0.000 2.269 70 M HA 0.328 4.809 4.480 0.002 0.000 0.350 70 M C 0.210 176.282 176.300 -0.380 0.000 1.429 70 M CA 0.462 55.410 55.300 -0.586 0.000 1.063 70 M CB 1.023 33.228 32.600 -0.659 0.000 1.841 70 M HN 0.909 nan 8.290 nan 0.000 0.455 71 A N 4.040 126.586 122.820 -0.456 0.000 2.631 71 A HA 0.477 4.798 4.320 0.002 0.000 0.294 71 A C -0.055 177.388 177.584 -0.235 0.000 1.156 71 A CA 0.043 51.933 52.037 -0.245 0.000 0.963 71 A CB 0.240 19.153 19.000 -0.146 0.000 1.202 71 A HN 0.802 nan 8.150 nan 0.000 0.523 72 S N -2.083 113.423 115.700 -0.324 0.000 2.587 72 S HA 0.501 4.973 4.470 0.002 0.000 0.269 72 S C -0.160 174.280 174.600 -0.268 0.000 1.154 72 S CA 0.694 58.763 58.200 -0.218 0.000 0.824 72 S CB 0.889 64.026 63.200 -0.105 0.000 1.118 72 S HN 0.644 nan 8.310 nan 0.000 0.462 73 D N 0.432 120.744 120.400 -0.146 0.000 2.398 73 D HA 0.158 4.799 4.640 0.002 0.000 0.210 73 D C 1.243 177.473 176.300 -0.116 0.000 1.094 73 D CA 0.515 54.432 54.000 -0.138 0.000 0.839 73 D CB -0.441 40.318 40.800 -0.068 0.000 0.963 73 D HN 0.728 nan 8.370 nan 0.000 0.506 74 H N -0.248 118.731 119.070 -0.151 0.000 2.551 74 H HA 0.194 4.751 4.556 0.002 0.000 0.266 74 H C 0.638 175.902 175.328 -0.106 0.000 0.977 74 H CA -0.208 55.776 56.048 -0.107 0.000 1.163 74 H CB -0.220 29.489 29.762 -0.089 0.000 1.381 74 H HN 0.200 nan 8.280 nan 0.000 0.581 75 L N 2.880 123.702 121.223 -0.668 0.000 2.490 75 L HA 0.120 4.462 4.340 0.002 0.000 0.274 75 L C -1.909 174.860 176.870 -0.168 0.000 1.201 75 L CA -1.567 52.956 54.840 -0.529 0.000 0.869 75 L CB 0.102 41.704 42.059 -0.762 0.000 1.123 75 L HN 0.093 nan 8.230 nan 0.000 0.484 76 P HA 0.072 nan 4.420 nan 0.000 0.263 76 P C 0.226 177.581 177.300 0.091 0.000 1.195 76 P CA 0.239 63.359 63.100 0.032 0.000 0.762 76 P CB 0.551 32.275 31.700 0.041 0.000 0.799 77 K N 1.885 122.318 120.400 0.055 0.000 2.367 77 K HA 0.017 4.339 4.320 0.002 0.000 0.194 77 K C 0.644 177.256 176.600 0.020 0.000 1.027 77 K CA 0.975 57.305 56.287 0.071 0.000 1.075 77 K CB -0.508 32.020 32.500 0.046 0.000 0.845 77 K HN 0.660 nan 8.250 nan 0.000 0.529 78 D N -1.837 118.557 120.400 -0.011 0.000 2.469 78 D HA 0.255 4.896 4.640 0.002 0.000 0.215 78 D C 0.249 176.480 176.300 -0.114 0.000 1.154 78 D CA 0.522 54.487 54.000 -0.059 0.000 0.832 78 D CB 0.029 40.799 40.800 -0.050 0.000 1.008 78 D HN 0.365 nan 8.370 nan 0.000 0.506 79 K N 0.347 120.691 120.400 -0.093 0.000 2.568 79 K HA 0.417 4.739 4.320 0.002 0.000 0.273 79 K C -0.566 175.995 176.600 -0.066 0.000 0.951 79 K CA -0.867 55.334 56.287 -0.144 0.000 0.854 79 K CB 1.081 33.510 32.500 -0.117 0.000 1.424 79 K HN 0.076 nan 8.250 nan 0.000 0.427 80 E N 0.821 120.962 120.200 -0.099 0.000 2.392 80 E HA 0.527 4.879 4.350 0.002 0.000 0.259 80 E C 0.053 176.698 176.600 0.075 0.000 1.108 80 E CA 0.105 56.523 56.400 0.029 0.000 0.916 80 E CB 1.090 30.805 29.700 0.026 0.000 0.989 80 E HN 0.757 nan 8.360 nan 0.000 0.432 81 S N -0.679 115.130 115.700 0.183 0.000 2.607 81 S HA 0.631 5.102 4.470 0.002 0.000 0.273 81 S C -0.692 173.864 174.600 -0.074 0.000 1.148 81 S CA -1.048 57.169 58.200 0.029 0.000 0.833 81 S CB 1.237 64.443 63.200 0.011 0.000 1.130 81 S HN 0.274 nan 8.310 nan 0.000 0.470 82 V N -0.199 119.395 119.914 -0.534 0.000 2.919 82 V HA 0.846 4.968 4.120 0.002 0.000 0.316 82 V C -1.476 173.875 176.094 -1.238 0.000 1.077 82 V CA -0.864 60.994 62.300 -0.738 0.000 0.977 82 V CB 0.732 32.133 31.823 -0.704 0.000 1.039 82 V HN 1.015 nan 8.190 nan 0.000 0.441 83 Y N -1.311 118.714 120.300 -0.458 0.000 2.656 83 Y HA 0.520 5.071 4.550 0.003 0.000 0.334 83 Y C -1.266 174.392 175.900 -0.403 0.000 1.179 83 Y CA -0.910 56.989 58.100 -0.336 0.000 1.050 83 Y CB 1.635 40.024 38.460 -0.119 0.000 1.308 83 Y HN 0.671 nan 8.280 nan 0.000 0.456 84 W N 3.261 124.596 121.300 0.058 0.000 2.335 84 W HA 0.574 5.236 4.660 0.002 0.000 0.307 84 W C -0.772 175.694 176.519 -0.089 0.000 1.117 84 W CA -0.627 56.695 57.345 -0.038 0.000 1.228 84 W CB 1.233 30.673 29.460 -0.033 0.000 1.240 84 W HN 0.237 nan 8.180 nan 0.000 0.468 85 L N 5.722 127.030 121.223 0.142 0.000 2.276 85 L HA 0.405 4.746 4.340 0.002 0.000 0.286 85 L C -0.487 176.273 176.870 -0.184 0.000 1.061 85 L CA -0.058 54.750 54.840 -0.052 0.000 0.807 85 L CB 0.179 42.211 42.059 -0.044 0.000 1.177 85 L HN 0.351 nan 8.230 nan 0.000 0.429 86 N N 6.016 124.412 118.700 -0.508 0.000 2.321 86 N HA 0.459 5.201 4.740 0.002 0.000 0.299 86 N C -1.574 173.545 175.510 -0.652 0.000 1.048 86 N CA -0.505 52.065 53.050 -0.799 0.000 0.836 86 N CB 2.611 40.051 38.487 -1.746 0.000 1.269 86 N HN 0.583 nan 8.380 nan 0.000 0.486 87 L N 2.097 123.103 121.223 -0.362 0.000 2.381 87 L HA 0.348 4.690 4.340 0.002 0.000 0.274 87 L C -1.103 175.744 176.870 -0.038 0.000 0.988 87 L CA -0.602 54.166 54.840 -0.120 0.000 0.824 87 L CB 1.958 44.007 42.059 -0.018 0.000 1.263 87 L HN 0.493 nan 8.230 nan 0.000 0.410 88 Q N 3.283 123.138 119.800 0.091 0.000 2.325 88 Q HA 0.330 4.672 4.340 0.002 0.000 0.270 88 Q C -1.207 174.842 176.000 0.083 0.000 1.020 88 Q CA -0.634 55.249 55.803 0.134 0.000 0.785 88 Q CB 1.737 30.646 28.738 0.286 0.000 1.259 88 Q HN 0.653 nan 8.270 nan 0.000 0.452 89 D N 2.617 123.063 120.400 0.078 0.000 2.340 89 D HA 0.461 5.103 4.640 0.002 0.000 0.251 89 D C -0.574 175.826 176.300 0.166 0.000 1.080 89 D CA -0.389 53.679 54.000 0.114 0.000 0.971 89 D CB 0.950 41.812 40.800 0.103 0.000 1.137 89 D HN 0.570 nan 8.370 nan 0.000 0.475 90 I N 0.417 121.114 120.570 0.210 0.000 2.493 90 I HA 0.256 4.427 4.170 0.002 0.000 0.279 90 I C -2.468 173.639 176.117 -0.016 0.000 1.045 90 I CA -2.169 59.183 61.300 0.087 0.000 1.106 90 I CB 1.892 39.891 38.000 -0.002 0.000 1.216 90 I HN 0.131 nan 8.210 nan 0.000 0.459 91 P HA 0.128 nan 4.420 nan 0.000 0.269 91 P C -2.345 174.714 177.300 -0.402 0.000 1.215 91 P CA -0.840 61.936 63.100 -0.541 0.000 0.780 91 P CB -0.315 31.258 31.700 -0.211 0.000 0.898 92 P HA 0.113 nan 4.420 nan 0.000 0.272 92 P C -0.480 176.719 177.300 -0.169 0.000 1.223 92 P CA -0.179 62.763 63.100 -0.263 0.000 0.784 92 P CB 0.417 31.965 31.700 -0.252 0.000 0.923 93 A N 2.858 125.610 122.820 -0.112 0.000 2.507 93 A HA 0.213 4.535 4.320 0.002 0.000 0.235 93 A C 0.467 178.010 177.584 -0.070 0.000 1.070 93 A CA -0.106 51.885 52.037 -0.077 0.000 0.768 93 A CB -0.538 18.429 19.000 -0.056 0.000 1.011 93 A HN 0.534 nan 8.150 nan 0.000 0.502 94 L N 0.536 121.728 121.223 -0.052 0.000 2.357 94 L HA 0.500 4.842 4.340 0.002 0.000 0.273 94 L C 1.846 178.697 176.870 -0.031 0.000 1.080 94 L CA 0.052 54.868 54.840 -0.040 0.000 0.803 94 L CB 0.882 42.922 42.059 -0.031 0.000 1.174 94 L HN 1.034 nan 8.230 nan 0.000 0.443 95 E N 2.230 122.415 120.200 -0.026 0.000 2.107 95 E HA 0.097 4.449 4.350 0.002 0.000 0.191 95 E C 0.964 177.554 176.600 -0.016 0.000 0.982 95 E CA 1.227 57.615 56.400 -0.020 0.000 0.809 95 E CB -0.147 29.544 29.700 -0.017 0.000 0.756 95 E HN 0.942 nan 8.360 nan 0.000 0.459 96 G N -0.446 108.345 108.800 -0.015 0.000 3.302 96 G HA2 0.436 4.397 3.960 0.002 0.000 0.170 96 G HA3 0.436 4.397 3.960 0.002 0.000 0.170 96 G C 0.487 175.380 174.900 -0.012 0.000 1.119 96 G CA 0.483 45.576 45.100 -0.012 0.000 0.826 96 G HN 0.802 nan 8.290 nan 0.000 0.646 97 S N -1.482 114.212 115.700 -0.009 0.000 2.693 97 S HA 0.817 5.288 4.470 0.002 0.000 0.276 97 S C 0.277 174.873 174.600 -0.007 0.000 1.192 97 S CA 0.535 58.730 58.200 -0.008 0.000 0.994 97 S CB 1.333 64.530 63.200 -0.006 0.000 1.012 97 S HN 2.401 nan 8.310 nan 0.000 0.550 98 G N -0.113 108.684 108.800 -0.006 0.000 2.346 98 G HA2 0.229 4.190 3.960 0.002 0.000 0.294 98 G HA3 0.229 4.190 3.960 0.002 0.000 0.294 98 G C -1.590 173.309 174.900 -0.002 0.000 1.294 98 G CA -0.737 44.361 45.100 -0.003 0.000 0.962 98 G HN 0.883 nan 8.290 nan 0.000 0.508 99 I N 1.137 121.708 120.570 0.002 0.000 2.392 99 I HA 0.636 4.808 4.170 0.002 0.000 0.295 99 I C 0.691 176.812 176.117 0.008 0.000 0.985 99 I CA -0.628 60.676 61.300 0.006 0.000 1.221 99 I CB 1.831 39.837 38.000 0.010 0.000 1.366 99 I HN 0.894 nan 8.210 nan 0.000 0.467 100 A N 6.092 128.917 122.820 0.008 0.000 2.350 100 A HA 0.802 5.123 4.320 0.002 0.000 0.324 100 A C -0.834 176.771 177.584 0.036 0.000 1.118 100 A CA -0.532 51.512 52.037 0.011 0.000 0.783 100 A CB 1.385 20.377 19.000 -0.013 0.000 1.236 100 A HN 0.435 nan 8.150 nan 0.000 0.457 101 V N 1.575 121.531 119.914 0.071 0.000 2.384 101 V HA 0.681 4.802 4.120 0.002 0.000 0.287 101 V C 0.384 176.567 176.094 0.147 0.000 1.020 101 V CA -0.235 62.121 62.300 0.093 0.000 0.850 101 V CB 1.157 33.035 31.823 0.093 0.000 0.987 101 V HN 1.187 nan 8.190 nan 0.000 0.436 102 A N 6.126 129.012 122.820 0.110 0.000 2.342 102 A HA 0.898 5.219 4.320 0.002 0.000 0.323 102 A C -0.899 176.734 177.584 0.081 0.000 1.125 102 A CA -0.570 51.545 52.037 0.129 0.000 0.785 102 A CB 0.988 20.047 19.000 0.099 0.000 1.221 102 A HN 0.796 nan 8.150 nan 0.000 0.463 103 L N 1.856 123.118 121.223 0.066 0.000 2.307 103 L HA 0.664 5.005 4.340 0.002 0.000 0.284 103 L C 0.189 177.074 176.870 0.024 0.000 1.023 103 L CA -0.806 54.048 54.840 0.023 0.000 0.810 103 L CB 1.763 43.813 42.059 -0.016 0.000 1.231 103 L HN 0.855 nan 8.230 nan 0.000 0.423 104 R N 1.876 122.385 120.500 0.014 0.000 2.337 104 R HA 0.391 4.732 4.340 0.002 0.000 0.319 104 R C -0.624 175.653 176.300 -0.038 0.000 0.954 104 R CA -0.309 55.794 56.100 0.006 0.000 0.840 104 R CB 1.227 31.545 30.300 0.031 0.000 1.164 104 R HN 0.661 nan 8.270 nan 0.000 0.472 105 T N 0.981 115.500 114.554 -0.057 0.000 2.795 105 T HA 0.408 4.760 4.350 0.002 0.000 0.282 105 T C -0.386 174.245 174.700 -0.115 0.000 0.980 105 T CA -0.835 61.225 62.100 -0.066 0.000 1.012 105 T CB 1.169 70.017 68.868 -0.033 0.000 0.936 105 T HN 0.568 nan 8.240 nan 0.000 0.457 106 K N 3.965 124.290 120.400 -0.125 0.000 2.413 106 K HA 0.665 4.986 4.320 0.002 0.000 0.257 106 K C -0.793 175.796 176.600 -0.020 0.000 0.946 106 K CA -1.015 55.174 56.287 -0.162 0.000 0.823 106 K CB 0.803 33.082 32.500 -0.369 0.000 1.109 106 K HN 0.813 nan 8.250 nan 0.000 0.427 107 L N -0.613 120.687 121.223 0.128 0.000 2.303 107 L HA 0.774 5.116 4.340 0.002 0.000 0.256 107 L C -0.611 176.473 176.870 0.357 0.000 1.034 107 L CA -1.347 53.644 54.840 0.252 0.000 0.832 107 L CB 1.291 43.458 42.059 0.180 0.000 1.403 107 L HN 0.435 nan 8.230 nan 0.000 0.419 108 K N 1.202 121.730 120.400 0.213 0.000 2.249 108 K HA 0.682 5.004 4.320 0.002 0.000 0.280 108 K C -1.014 175.502 176.600 -0.140 0.000 1.033 108 K CA -0.312 55.899 56.287 -0.126 0.000 0.946 108 K CB 1.183 33.472 32.500 -0.352 0.000 1.005 108 K HN 0.664 nan 8.250 nan 0.000 0.469 109 L N 2.572 123.631 121.223 -0.273 0.000 2.349 109 L HA 0.761 5.102 4.340 0.002 0.000 0.278 109 L C -1.475 175.265 176.870 -0.217 0.000 0.996 109 L CA -0.681 54.087 54.840 -0.120 0.000 0.825 109 L CB 1.066 43.071 42.059 -0.090 0.000 1.243 109 L HN 0.628 nan 8.230 nan 0.000 0.412 110 F N 4.456 124.478 119.950 0.121 0.000 2.422 110 F HA 0.428 4.957 4.527 0.002 0.000 0.333 110 F C -0.769 175.191 175.800 0.268 0.000 1.095 110 F CA -0.238 57.855 58.000 0.155 0.000 1.038 110 F CB 1.424 40.471 39.000 0.078 0.000 1.156 110 F HN 0.428 nan 8.300 nan 0.000 0.483 111 Y N 3.400 123.935 120.300 0.391 0.000 2.328 111 Y HA 0.467 5.018 4.550 0.002 0.000 0.333 111 Y C -0.503 175.563 175.900 0.276 0.000 0.958 111 Y CA -1.170 57.144 58.100 0.356 0.000 1.167 111 Y CB 0.866 39.579 38.460 0.422 0.000 1.151 111 Y HN 0.575 nan 8.280 nan 0.000 0.470 112 R N 8.461 128.781 120.500 -0.300 0.000 2.239 112 R HA 0.458 4.800 4.340 0.002 0.000 0.332 112 R C -2.834 173.176 176.300 -0.484 0.000 0.988 112 R CA -2.078 53.874 56.100 -0.246 0.000 0.859 112 R CB 0.768 31.041 30.300 -0.045 0.000 1.148 112 R HN 0.432 nan 8.270 nan 0.000 0.482 113 P HA -0.086 nan 4.420 nan 0.000 0.269 113 P C 0.065 177.314 177.300 -0.084 0.000 1.217 113 P CA -0.047 62.938 63.100 -0.191 0.000 0.783 113 P CB 0.643 32.344 31.700 0.002 0.000 0.898 114 K N 0.037 120.431 120.400 -0.010 0.000 2.283 114 K HA -0.013 4.309 4.320 0.002 0.000 0.202 114 K C 1.738 178.350 176.600 0.019 0.000 1.048 114 K CA 1.222 57.517 56.287 0.014 0.000 0.948 114 K CB -1.763 30.762 32.500 0.042 0.000 0.742 114 K HN 0.522 nan 8.250 nan 0.000 0.458 115 A N 0.556 123.384 122.820 0.013 0.000 2.206 115 A HA 0.349 4.671 4.320 0.002 0.000 0.211 115 A C 1.927 179.521 177.584 0.017 0.000 1.158 115 A CA 0.737 52.781 52.037 0.011 0.000 0.761 115 A CB -0.440 18.559 19.000 -0.001 0.000 0.801 115 A HN 0.441 nan 8.150 nan 0.000 0.473 116 L N -1.220 120.019 121.223 0.026 0.000 2.858 116 L HA 0.241 4.582 4.340 0.002 0.000 0.251 116 L C 1.609 178.608 176.870 0.214 0.000 1.149 116 L CA -0.077 54.829 54.840 0.111 0.000 0.955 116 L CB 0.053 42.084 42.059 -0.047 0.000 1.289 116 L HN 0.272 nan 8.230 nan 0.000 0.542 117 L N 0.755 122.035 121.223 0.095 0.000 2.056 117 L HA -0.179 4.163 4.340 0.002 0.000 0.207 117 L C 3.121 180.023 176.870 0.053 0.000 1.078 117 L CA 1.898 56.775 54.840 0.061 0.000 0.749 117 L CB -0.811 41.264 42.059 0.027 0.000 0.901 117 L HN 0.449 nan 8.230 nan 0.000 0.433 118 E N 0.588 120.822 120.200 0.057 0.000 2.001 118 E HA -0.147 4.204 4.350 0.002 0.000 0.195 118 E C 1.904 178.526 176.600 0.037 0.000 1.002 118 E CA 1.250 57.675 56.400 0.041 0.000 0.819 118 E CB -1.431 28.293 29.700 0.039 0.000 0.769 118 E HN 0.492 nan 8.360 nan 0.000 0.454 119 G N -0.260 108.588 108.800 0.080 0.000 3.452 119 G HA2 0.183 4.145 3.960 0.002 0.000 0.258 119 G HA3 0.183 4.145 3.960 0.002 0.000 0.258 119 G C 1.110 175.994 174.900 -0.027 0.000 1.305 119 G CA 0.234 45.372 45.100 0.064 0.000 1.514 119 G HN 0.192 nan 8.290 nan 0.000 0.593 120 R N 0.247 120.619 120.500 -0.213 0.000 2.237 120 R HA 0.099 4.441 4.340 0.002 0.000 0.195 120 R C 2.694 178.762 176.300 -0.388 0.000 0.956 120 R CA 1.158 56.834 56.100 -0.707 0.000 1.029 120 R CB -0.300 29.646 30.300 -0.590 0.000 0.972 120 R HN 0.379 nan 8.270 nan 0.000 0.493 121 K N 0.295 120.593 120.400 -0.171 0.000 1.974 121 K HA -0.190 4.132 4.320 0.002 0.000 0.233 121 K C 1.337 177.887 176.600 -0.083 0.000 1.017 121 K CA 2.066 58.322 56.287 -0.053 0.000 1.030 121 K CB -1.720 30.777 32.500 -0.005 0.000 0.728 121 K HN 0.438 nan 8.250 nan 0.000 0.455 122 G N -1.525 107.119 108.800 -0.260 0.000 4.928 122 G HA2 0.547 4.509 3.960 0.002 0.000 0.321 122 G HA3 0.547 4.509 3.960 0.002 0.000 0.321 122 G C 0.735 175.201 174.900 -0.723 0.000 1.455 122 G CA 0.788 45.376 45.100 -0.852 0.000 1.081 122 G HN 0.895 nan 8.290 nan 0.000 0.569 123 A N 0.228 122.760 122.820 -0.480 0.000 1.984 123 A HA 0.446 4.767 4.320 0.002 0.000 0.214 123 A C 1.678 179.267 177.584 0.008 0.000 1.173 123 A CA 1.692 53.627 52.037 -0.170 0.000 0.673 123 A CB 0.045 18.972 19.000 -0.122 0.000 0.830 123 A HN 0.481 nan 8.150 nan 0.000 0.453 124 E N -1.918 118.253 120.200 -0.048 0.000 3.899 124 E HA -0.198 4.154 4.350 0.002 0.000 0.148 124 E C 1.120 177.266 176.600 -0.757 0.000 0.913 124 E CA 2.051 58.064 56.400 -0.645 0.000 2.802 124 E CB -1.616 27.543 29.700 -0.902 0.000 1.466 124 E HN 0.672 nan 8.360 nan 0.000 0.652 125 E N -0.369 119.494 120.200 -0.562 0.000 2.166 125 E HA 0.192 4.544 4.350 0.002 0.000 0.192 125 E C 1.395 177.904 176.600 -0.150 0.000 0.967 125 E CA 0.591 56.796 56.400 -0.324 0.000 0.840 125 E CB -0.014 29.535 29.700 -0.251 0.000 0.795 125 E HN 0.260 nan 8.360 nan 0.000 0.470 126 G N 1.382 110.125 108.800 -0.095 0.000 3.352 126 G HA2 -0.033 3.928 3.960 0.002 0.000 0.236 126 G HA3 -0.033 3.928 3.960 0.002 0.000 0.236 126 G C 0.988 175.906 174.900 0.030 0.000 1.324 126 G CA -0.025 45.066 45.100 -0.014 0.000 1.404 126 G HN 0.104 nan 8.290 nan 0.000 0.542 127 I N 0.158 120.730 120.570 0.003 0.000 2.315 127 I HA -0.062 4.109 4.170 0.002 0.000 0.248 127 I C 1.480 177.654 176.117 0.096 0.000 1.117 127 I CA 0.925 62.267 61.300 0.070 0.000 1.404 127 I CB -0.282 37.721 38.000 0.004 0.000 1.071 127 I HN 0.422 nan 8.210 nan 0.000 0.419 128 S N 0.127 115.859 115.700 0.053 0.000 2.935 128 S HA -0.102 4.369 4.470 0.002 0.000 0.851 128 S C -0.681 173.958 174.600 0.064 0.000 0.902 128 S CA -0.046 58.186 58.200 0.053 0.000 1.428 128 S CB -1.532 61.700 63.200 0.054 0.000 1.024 128 S HN 0.652 nan 8.310 nan 0.000 0.334 129 L N 4.774 126.022 121.223 0.041 0.000 2.276 129 L HA 0.863 5.205 4.340 0.002 0.000 0.286 129 L C 0.657 177.546 176.870 0.032 0.000 1.061 129 L CA -0.483 54.377 54.840 0.034 0.000 0.807 129 L CB 0.910 42.981 42.059 0.020 0.000 1.177 129 L HN 0.947 nan 8.230 nan 0.000 0.429 130 Q N 2.280 122.101 119.800 0.035 0.000 2.387 130 Q HA 0.810 5.152 4.340 0.002 0.000 0.273 130 Q C 0.291 176.305 176.000 0.024 0.000 1.089 130 Q CA -0.068 55.752 55.803 0.029 0.000 0.824 130 Q CB 1.968 30.727 28.738 0.035 0.000 1.367 130 Q HN 1.081 nan 8.270 nan 0.000 0.443 139 L N 5.040 126.309 121.223 0.077 0.000 2.345 139 L HA 0.999 5.340 4.340 0.002 0.000 0.274 139 L C -1.485 175.548 176.870 0.272 0.000 0.999 139 L CA -0.303 54.602 54.840 0.109 0.000 0.849 139 L CB 1.088 43.156 42.059 0.015 0.000 1.220 139 L HN 0.763 nan 8.230 nan 0.000 0.422 140 V N 3.521 123.596 119.914 0.269 0.000 2.680 140 V HA 0.445 4.567 4.120 0.002 0.000 0.309 140 V C -0.314 175.927 176.094 0.244 0.000 1.052 140 V CA -0.815 61.652 62.300 0.278 0.000 0.908 140 V CB 1.938 33.832 31.823 0.119 0.000 1.001 140 V HN 0.809 nan 8.190 nan 0.000 0.431 141 N N 3.814 122.517 118.700 0.006 0.000 2.605 141 N HA 0.404 5.145 4.740 0.002 0.000 0.258 141 N C 0.868 176.370 175.510 -0.014 0.000 1.156 141 N CA 0.500 53.535 53.050 -0.024 0.000 1.008 141 N CB 0.461 38.634 38.487 -0.524 0.000 1.354 141 N HN 0.987 nan 8.380 nan 0.000 0.509 142 T N 0.789 115.381 114.554 0.063 0.000 3.380 142 T HA -0.000 4.351 4.350 0.002 0.000 0.250 142 T C 0.805 175.526 174.700 0.034 0.000 1.082 142 T CA 0.165 62.282 62.100 0.028 0.000 0.968 142 T CB -0.327 68.562 68.868 0.034 0.000 1.027 142 T HN 0.485 nan 8.240 nan 0.000 0.575 143 T N -2.166 112.428 114.554 0.066 0.000 2.952 143 T HA 0.595 4.947 4.350 0.002 0.000 0.286 143 T C -2.443 172.194 174.700 -0.105 0.000 1.024 143 T CA -1.832 60.305 62.100 0.062 0.000 1.029 143 T CB 2.068 71.108 68.868 0.287 0.000 1.094 143 T HN -0.158 nan 8.240 nan 0.000 0.515 144 P HA 0.157 nan 4.420 nan 0.000 0.241 144 P C -0.638 176.318 177.300 -0.572 0.000 1.191 144 P CA 0.391 63.227 63.100 -0.441 0.000 0.771 144 P CB -0.219 31.114 31.700 -0.611 0.000 0.929 145 Y N -0.654 119.452 120.300 -0.323 0.000 2.419 145 Y HA 0.359 4.910 4.550 0.002 0.000 0.328 145 Y C 1.082 176.503 175.900 -0.799 0.000 1.162 145 Y CA -1.226 56.569 58.100 -0.509 0.000 1.174 145 Y CB 0.808 38.950 38.460 -0.531 0.000 1.228 145 Y HN -0.314 nan 8.280 nan 0.000 0.473 146 I N 3.025 123.353 120.570 -0.404 0.000 2.428 146 I HA 0.203 4.374 4.170 0.002 0.000 0.289 146 I C -0.736 175.128 176.117 -0.422 0.000 1.019 146 I CA 0.005 61.096 61.300 -0.350 0.000 1.351 146 I CB 0.455 38.402 38.000 -0.088 0.000 1.412 146 I HN 0.404 nan 8.210 nan 0.000 0.513 147 F N 3.569 123.590 119.950 0.117 0.000 2.523 147 F HA 0.700 5.229 4.527 0.002 0.000 0.329 147 F C 0.678 176.543 175.800 0.107 0.000 1.061 147 F CA -0.818 57.255 58.000 0.122 0.000 0.967 147 F CB 1.438 40.566 39.000 0.213 0.000 1.218 147 F HN 0.437 nan 8.300 nan 0.000 0.480 170 L N 0.357 121.606 121.223 0.043 0.000 2.121 170 L HA 0.166 4.508 4.340 0.002 0.000 0.200 170 L C 1.468 178.402 176.870 0.106 0.000 1.077 170 L CA 2.039 56.923 54.840 0.073 0.000 0.766 170 L CB -0.623 41.456 42.059 0.033 0.000 0.931 170 L HN 0.581 nan 8.230 nan 0.000 0.452 171 L N -1.171 120.107 121.223 0.091 0.000 3.419 171 L HA -0.342 3.999 4.340 0.002 0.000 0.211 171 L C 1.243 178.215 176.870 0.171 0.000 4.425 171 L CA 2.338 57.247 54.840 0.116 0.000 0.584 171 L CB -1.947 40.175 42.059 0.107 0.000 3.534 171 L HN 0.393 nan 8.230 nan 0.000 0.751 172 M N -0.043 119.667 119.600 0.184 0.000 3.117 172 M HA 0.206 4.688 4.480 0.002 0.000 0.292 172 M C -0.250 176.210 176.300 0.267 0.000 1.357 172 M CA -0.208 55.215 55.300 0.204 0.000 1.463 172 M CB -0.012 32.678 32.600 0.151 0.000 1.105 172 M HN 0.112 nan 8.290 nan 0.000 0.553 173 F N 3.942 123.965 119.950 0.122 0.000 2.494 173 F HA 0.231 4.760 4.527 0.002 0.000 0.351 173 F C 0.198 176.051 175.800 0.088 0.000 1.205 173 F CA -0.436 57.645 58.000 0.135 0.000 1.125 173 F CB 0.212 39.350 39.000 0.229 0.000 1.268 173 F HN 0.357 nan 8.300 nan 0.000 0.593 174 M N 7.265 126.801 119.600 -0.106 0.000 2.241 174 M HA 0.214 4.695 4.480 0.002 0.000 0.335 174 M C -2.143 173.949 176.300 -0.346 0.000 1.122 174 M CA -2.658 52.534 55.300 -0.181 0.000 1.164 174 M CB -0.132 32.398 32.600 -0.116 0.000 1.459 174 M HN 0.267 nan 8.290 nan 0.000 0.461 175 P HA 0.117 nan 4.420 nan 0.000 0.260 175 P C 0.673 177.842 177.300 -0.218 0.000 1.207 175 P CA 0.777 63.724 63.100 -0.255 0.000 0.780 175 P CB 0.015 31.589 31.700 -0.209 0.000 0.789 176 G N 2.395 111.049 108.800 -0.243 0.000 2.175 176 G HA2 -0.129 3.833 3.960 0.002 0.000 0.182 176 G HA3 -0.129 3.833 3.960 0.002 0.000 0.182 176 G C -0.400 174.398 174.900 -0.170 0.000 1.003 176 G CA -0.522 44.480 45.100 -0.164 0.000 0.666 176 G HN 0.454 nan 8.290 nan 0.000 0.506 177 D N 0.979 121.186 120.400 -0.323 0.000 2.229 177 D HA 0.669 5.310 4.640 0.002 0.000 0.249 177 D C 0.455 176.749 176.300 -0.010 0.000 1.027 177 D CA 0.817 54.697 54.000 -0.199 0.000 0.923 177 D CB 1.402 42.061 40.800 -0.235 0.000 1.174 177 D HN 0.779 nan 8.370 nan 0.000 0.443 178 E N -0.496 119.819 120.200 0.192 0.000 2.314 178 E HA 0.754 5.106 4.350 0.002 0.000 0.272 178 E C -0.962 175.783 176.600 0.242 0.000 0.884 178 E CA -0.853 55.704 56.400 0.262 0.000 0.753 178 E CB 2.185 31.965 29.700 0.134 0.000 1.213 178 E HN 0.360 nan 8.360 nan 0.000 0.432 191 L N 5.260 126.540 121.223 0.094 0.000 2.452 191 L HA 0.413 4.755 4.340 0.002 0.000 0.267 191 L C 1.262 178.187 176.870 0.091 0.000 1.188 191 L CA 0.269 55.149 54.840 0.066 0.000 0.821 191 L CB 0.277 42.362 42.059 0.044 0.000 1.102 191 L HN 0.842 nan 8.230 nan 0.000 0.470 192 N N -0.317 118.431 118.700 0.080 0.000 2.418 192 N HA 0.112 4.853 4.740 0.002 0.000 0.283 192 N C -0.137 175.411 175.510 0.063 0.000 1.267 192 N CA -0.778 52.330 53.050 0.097 0.000 0.975 192 N CB 0.595 39.147 38.487 0.108 0.000 1.167 192 N HN 0.465 nan 8.380 nan 0.000 0.581 193 D N -0.967 119.468 120.400 0.058 0.000 2.265 193 D HA -0.151 4.491 4.640 0.002 0.000 0.208 193 D C 0.856 177.136 176.300 -0.034 0.000 0.977 193 D CA 1.361 55.354 54.000 -0.012 0.000 0.871 193 D CB -0.272 40.516 40.800 -0.021 0.000 0.925 193 D HN 0.515 nan 8.370 nan 0.000 0.485 194 Y N -0.210 120.072 120.300 -0.031 0.000 2.490 194 Y HA 0.200 4.752 4.550 0.002 0.000 0.281 194 Y C 1.791 177.671 175.900 -0.034 0.000 1.174 194 Y CA 0.529 58.609 58.100 -0.033 0.000 1.295 194 Y CB 0.511 38.954 38.460 -0.029 0.000 1.062 194 Y HN 0.053 nan 8.280 nan 0.000 0.522 195 G N -0.286 108.565 108.800 0.086 0.000 2.148 195 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 195 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 195 G C -0.020 174.912 174.900 0.054 0.000 0.981 195 G CA 0.302 45.431 45.100 0.048 0.000 0.670 195 G HN 0.559 nan 8.290 nan 0.000 0.528 196 E N 0.261 120.502 120.200 0.069 0.000 2.216 196 E HA 0.759 5.111 4.350 0.002 0.000 0.279 196 E C 0.398 176.997 176.600 -0.002 0.000 0.997 196 E CA -0.655 55.758 56.400 0.023 0.000 0.817 196 E CB 0.921 30.622 29.700 0.001 0.000 1.096 196 E HN 0.728 nan 8.360 nan 0.000 0.393 197 L N 2.394 123.601 121.223 -0.026 0.000 2.360 197 L HA 0.269 4.610 4.340 0.002 0.000 0.276 197 L C 0.431 177.238 176.870 -0.105 0.000 1.121 197 L CA 0.099 54.911 54.840 -0.047 0.000 0.845 197 L CB 0.768 42.800 42.059 -0.046 0.000 1.143 197 L HN 0.707 nan 8.230 nan 0.000 0.452 198 Q N 2.093 121.805 119.800 -0.147 0.000 2.331 198 Q HA 0.410 4.752 4.340 0.002 0.000 0.272 198 Q C -1.078 174.640 176.000 -0.470 0.000 1.062 198 Q CA -0.635 54.974 55.803 -0.324 0.000 0.806 198 Q CB 2.916 31.420 28.738 -0.390 0.000 1.312 198 Q HN 0.498 nan 8.270 nan 0.000 0.431 199 T N 1.356 115.591 114.554 -0.532 0.000 2.867 199 T HA 0.510 4.862 4.350 0.002 0.000 0.282 199 T C -0.920 173.384 174.700 -0.660 0.000 1.000 199 T CA -0.348 61.487 62.100 -0.441 0.000 1.042 199 T CB 0.586 69.319 68.868 -0.226 0.000 0.973 199 T HN 0.338 nan 8.240 nan 0.000 0.465 203 N N 0.000 118.692 118.700 -0.013 0.000 1.763 203 N HA 0.000 4.741 4.740 0.002 0.000 0.220 203 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 203 N CB 0.000 38.491 38.487 0.007 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667