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 2dd4_1_K DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.615 174.600 0.025 0.000 1.055 3 S CA 0.000 58.215 58.200 0.025 0.000 1.107 3 S CB 0.000 63.211 63.200 0.018 0.000 0.593 4 S N 1.352 117.061 115.700 0.014 0.000 2.402 4 S HA 0.052 4.522 4.470 0.000 0.000 0.229 4 S C 1.813 176.417 174.600 0.006 0.000 1.021 4 S CA 1.360 59.567 58.200 0.012 0.000 0.974 4 S CB -0.467 62.736 63.200 0.006 0.000 0.800 4 S HN 0.521 nan 8.310 nan 0.000 0.484 5 I N 1.701 122.269 120.570 -0.003 0.000 2.233 5 I HA -0.028 4.142 4.170 0.000 0.000 0.243 5 I C 2.556 178.654 176.117 -0.031 0.000 1.093 5 I CA 1.068 62.355 61.300 -0.021 0.000 1.380 5 I CB -1.237 36.746 38.000 -0.027 0.000 1.067 5 I HN 0.281 nan 8.210 nan 0.000 0.413 6 R N 1.163 121.655 120.500 -0.014 0.000 2.096 6 R HA -0.150 4.190 4.340 0.000 0.000 0.235 6 R C 2.027 178.353 176.300 0.042 0.000 1.127 6 R CA 1.059 57.148 56.100 -0.019 0.000 0.968 6 R CB -0.674 29.664 30.300 0.064 0.000 0.861 6 R HN 0.538 nan 8.270 nan 0.000 0.440 7 E N 0.341 120.589 120.200 0.080 0.000 2.110 7 E HA -0.191 4.159 4.350 0.000 0.000 0.193 7 E C 1.884 178.527 176.600 0.071 0.000 0.988 7 E CA 0.908 57.372 56.400 0.106 0.000 0.804 7 E CB -0.043 29.696 29.700 0.065 0.000 0.745 7 E HN 0.451 nan 8.360 nan 0.000 0.458 8 E N 0.617 120.832 120.200 0.025 0.000 2.152 8 E HA -0.139 4.211 4.350 0.000 0.000 0.192 8 E C 2.066 178.671 176.600 0.008 0.000 0.983 8 E CA 0.592 57.003 56.400 0.019 0.000 0.818 8 E CB 0.259 29.958 29.700 -0.002 0.000 0.758 8 E HN 0.016 nan 8.360 nan 0.000 0.467 9 V N 1.158 121.030 119.914 -0.069 0.000 2.295 9 V HA -0.259 3.861 4.120 0.000 0.000 0.246 9 V C 2.213 178.240 176.094 -0.112 0.000 1.049 9 V CA 1.995 64.210 62.300 -0.143 0.000 1.024 9 V CB -0.611 31.039 31.823 -0.289 0.000 0.648 9 V HN 0.443 nan 8.190 nan 0.000 0.447 10 H N -0.007 119.089 119.070 0.044 0.000 2.389 10 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 10 H C 2.545 177.897 175.328 0.040 0.000 1.081 10 H CA 1.374 57.444 56.048 0.037 0.000 1.345 10 H CB -0.132 29.640 29.762 0.016 0.000 1.393 10 H HN 0.368 nan 8.280 nan 0.000 0.520 11 R N -0.203 120.382 120.500 0.142 0.000 2.096 11 R HA -0.130 4.210 4.340 0.000 0.000 0.235 11 R C 2.318 178.668 176.300 0.083 0.000 1.127 11 R CA 0.880 57.035 56.100 0.092 0.000 0.968 11 R CB -0.329 30.014 30.300 0.072 0.000 0.861 11 R HN 0.476 nan 8.270 nan 0.000 0.440 12 H N 1.120 120.194 119.070 0.007 0.000 2.321 12 H HA -0.072 4.484 4.556 0.000 0.000 0.300 12 H C 2.061 177.390 175.328 0.002 0.000 1.087 12 H CA 1.464 57.509 56.048 -0.004 0.000 1.319 12 H CB 0.010 29.759 29.762 -0.022 0.000 1.379 12 H HN 0.132 nan 8.280 nan 0.000 0.501 13 L N -0.129 121.139 121.223 0.076 0.000 2.079 13 L HA -0.129 4.211 4.340 0.000 0.000 0.210 13 L C 2.909 179.764 176.870 -0.024 0.000 1.081 13 L CA 1.181 56.038 54.840 0.029 0.000 0.752 13 L CB -0.547 41.568 42.059 0.093 0.000 0.896 13 L HN 0.352 nan 8.230 nan 0.000 0.433 14 G N -1.435 107.363 108.800 -0.003 0.000 2.426 14 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 14 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 14 G C 1.570 176.440 174.900 -0.049 0.000 1.156 14 G CA 0.833 45.925 45.100 -0.014 0.000 0.802 14 G HN 0.233 nan 8.290 nan 0.000 0.534 15 T N 1.465 115.971 114.554 -0.079 0.000 2.777 15 T HA -0.139 4.211 4.350 0.000 0.000 0.266 15 T C 2.677 177.298 174.700 -0.131 0.000 1.040 15 T CA 1.666 63.709 62.100 -0.095 0.000 1.141 15 T CB -0.390 68.422 68.868 -0.093 0.000 0.868 15 T HN 0.301 nan 8.240 nan 0.000 0.444 16 V N 0.726 120.509 119.914 -0.219 0.000 2.867 16 V HA 0.034 4.154 4.120 0.000 0.000 0.260 16 V C 2.552 178.587 176.094 -0.098 0.000 1.099 16 V CA 1.221 63.407 62.300 -0.189 0.000 1.122 16 V CB -1.571 30.098 31.823 -0.257 0.000 0.708 16 V HN 0.418 nan 8.190 nan 0.000 0.490 17 A N 0.846 123.620 122.820 -0.075 0.000 2.015 17 A HA 0.022 4.342 4.320 0.000 0.000 0.219 17 A C 2.166 179.730 177.584 -0.034 0.000 1.163 17 A CA 1.857 53.869 52.037 -0.042 0.000 0.646 17 A CB -0.590 18.392 19.000 -0.030 0.000 0.806 17 A HN 0.600 nan 8.150 nan 0.000 0.448 18 L N -1.317 119.882 121.223 -0.040 0.000 2.191 18 L HA -0.121 4.219 4.340 0.000 0.000 0.212 18 L C 2.263 179.113 176.870 -0.033 0.000 1.103 18 L CA 1.116 55.937 54.840 -0.032 0.000 0.769 18 L CB -0.412 41.627 42.059 -0.034 0.000 0.908 18 L HN 0.427 nan 8.230 nan 0.000 0.438 19 M N -1.036 118.541 119.600 -0.039 0.000 2.428 19 M HA 0.052 4.532 4.480 0.000 0.000 0.239 19 M C 0.525 176.811 176.300 -0.023 0.000 1.121 19 M CA -0.194 55.087 55.300 -0.032 0.000 1.019 19 M CB 0.068 32.646 32.600 -0.036 0.000 1.485 19 M HN 0.019 nan 8.290 nan 0.000 0.484 20 Q N 3.254 123.042 119.800 -0.020 0.000 2.262 20 Q HA 0.071 4.411 4.340 0.000 0.000 0.298 20 Q C -2.277 173.722 176.000 -0.001 0.000 1.083 20 Q CA -0.514 55.283 55.803 -0.009 0.000 0.962 20 Q CB 0.062 28.796 28.738 -0.006 0.000 1.104 20 Q HN 0.068 nan 8.270 nan 0.000 0.376 21 P HA 0.373 nan 4.420 nan 0.000 0.269 21 P C -1.526 175.786 177.300 0.021 0.000 1.209 21 P CA 0.038 63.144 63.100 0.010 0.000 0.776 21 P CB 1.148 32.854 31.700 0.009 0.000 0.876 22 A N 1.799 124.639 122.820 0.033 0.000 2.601 22 A HA 0.540 4.860 4.320 0.000 0.000 0.291 22 A C -1.649 175.975 177.584 0.067 0.000 1.075 22 A CA -0.670 51.397 52.037 0.050 0.000 0.671 22 A CB 0.744 19.785 19.000 0.069 0.000 1.277 22 A HN 0.407 nan 8.150 nan 0.000 0.417 23 L N 2.792 124.052 121.223 0.062 0.000 2.270 23 L HA 0.309 4.649 4.340 0.000 0.000 0.286 23 L C -0.038 176.884 176.870 0.086 0.000 1.059 23 L CA -0.303 54.575 54.840 0.064 0.000 0.839 23 L CB 0.480 42.560 42.059 0.035 0.000 1.221 23 L HN 0.777 nan 8.230 nan 0.000 0.431 24 H N 5.152 124.229 119.070 0.013 0.000 2.741 24 H HA 0.133 4.689 4.556 0.000 0.000 0.282 24 H C -0.737 174.602 175.328 0.019 0.000 1.122 24 H CA -0.235 55.822 56.048 0.014 0.000 1.293 24 H CB 1.004 30.774 29.762 0.014 0.000 1.415 24 H HN 0.586 nan 8.280 nan 0.000 0.472 25 Q N 5.617 125.298 119.800 -0.199 0.000 2.430 25 Q HA 0.159 4.499 4.340 0.000 0.000 0.245 25 Q C -0.597 175.282 176.000 -0.200 0.000 1.021 25 Q CA -0.731 55.001 55.803 -0.119 0.000 0.867 25 Q CB 0.712 29.413 28.738 -0.062 0.000 1.210 25 Q HN 0.688 nan 8.270 nan 0.000 0.487 26 Q N 1.811 121.545 119.800 -0.110 0.000 2.364 26 Q HA 0.121 4.461 4.340 0.000 0.000 0.267 26 Q C -0.279 175.604 176.000 -0.195 0.000 0.999 26 Q CA 0.332 56.042 55.803 -0.154 0.000 0.886 26 Q CB 0.836 29.572 28.738 -0.003 0.000 1.243 26 Q HN 0.580 nan 8.270 nan 0.000 0.415 27 T N -0.677 113.692 114.554 -0.308 0.000 2.770 27 T HA 0.312 4.662 4.350 0.000 0.000 0.283 27 T C -0.435 174.027 174.700 -0.396 0.000 0.988 27 T CA -0.861 61.105 62.100 -0.223 0.000 0.957 27 T CB 0.674 69.487 68.868 -0.092 0.000 0.930 27 T HN 0.497 nan 8.240 nan 0.000 0.443 28 H N 2.831 121.897 119.070 -0.007 0.000 2.418 28 H HA 0.509 5.065 4.556 -0.000 0.000 0.238 28 H C 0.862 176.177 175.328 -0.022 0.000 1.403 28 H CA -0.167 55.875 56.048 -0.010 0.000 1.419 28 H CB 0.418 30.180 29.762 0.000 0.000 1.463 28 H HN 1.158 nan 8.280 nan 0.000 0.515 29 A N 3.015 125.844 122.820 0.016 0.000 2.416 29 A HA -0.154 4.166 4.320 0.000 0.000 0.293 29 A C -1.758 175.826 177.584 0.001 0.000 1.452 29 A CA -0.320 51.710 52.037 -0.012 0.000 0.738 29 A CB -1.615 17.391 19.000 0.009 0.000 1.123 29 A HN 0.470 nan 8.150 nan 0.000 0.389 30 P HA 0.480 nan 4.420 nan 0.000 0.270 30 P C 0.398 177.700 177.300 0.004 0.000 1.223 30 P CA 0.380 63.485 63.100 0.008 0.000 0.785 30 P CB 0.669 32.376 31.700 0.011 0.000 0.923 31 A N 3.324 126.153 122.820 0.016 0.000 2.425 31 A HA 0.242 4.562 4.320 0.000 0.000 0.242 31 A C -1.186 176.413 177.584 0.024 0.000 1.077 31 A CA -0.933 51.115 52.037 0.017 0.000 0.781 31 A CB -1.071 17.941 19.000 0.019 0.000 1.020 31 A HN 0.387 nan 8.150 nan 0.000 0.494 32 P HA -0.175 nan 4.420 nan 0.000 0.217 32 P C 1.452 178.779 177.300 0.046 0.000 1.148 32 P CA 2.212 65.337 63.100 0.042 0.000 0.828 32 P CB -0.128 31.593 31.700 0.035 0.000 0.783 33 T N -3.746 110.829 114.554 0.035 0.000 3.098 33 T HA -0.052 4.298 4.350 0.000 0.000 0.266 33 T C 1.285 176.010 174.700 0.042 0.000 1.145 33 T CA 0.848 62.968 62.100 0.034 0.000 1.092 33 T CB -0.473 68.410 68.868 0.025 0.000 0.908 33 T HN 0.075 nan 8.240 nan 0.000 0.526 34 E N 0.459 120.688 120.200 0.047 0.000 2.474 34 E HA 0.221 4.572 4.350 0.000 0.000 0.195 34 E C 0.107 176.754 176.600 0.079 0.000 1.039 34 E CA -0.036 56.397 56.400 0.054 0.000 0.881 34 E CB 0.327 30.055 29.700 0.047 0.000 0.970 34 E HN 0.501 nan 8.360 nan 0.000 0.486 35 I N 2.824 123.450 120.570 0.094 0.000 2.307 35 I HA 0.095 4.265 4.170 0.000 0.000 0.289 35 I C 0.856 177.057 176.117 0.141 0.000 1.021 35 I CA -0.298 61.088 61.300 0.143 0.000 1.224 35 I CB 0.536 38.642 38.000 0.178 0.000 1.376 35 I HN -0.165 nan 8.210 nan 0.000 0.470 36 T N 1.358 115.992 114.554 0.133 0.000 2.847 36 T HA 0.159 4.509 4.350 0.000 0.000 0.279 36 T C 1.277 176.075 174.700 0.163 0.000 0.984 36 T CA -0.144 62.029 62.100 0.121 0.000 0.988 36 T CB 1.189 70.111 68.868 0.090 0.000 1.040 36 T HN 0.629 nan 8.240 nan 0.000 0.528 37 H N 0.415 119.532 119.070 0.077 0.000 2.387 37 H HA -0.047 4.509 4.556 0.000 0.000 0.299 37 H C 1.965 177.378 175.328 0.141 0.000 1.090 37 H CA 2.554 58.655 56.048 0.090 0.000 1.332 37 H CB -0.863 28.915 29.762 0.025 0.000 1.386 37 H HN 0.689 nan 8.280 nan 0.000 0.516 38 T N 0.799 115.314 114.554 -0.064 0.000 2.720 38 T HA -0.118 4.232 4.350 0.000 0.000 0.268 38 T C 2.235 176.874 174.700 -0.102 0.000 1.037 38 T CA 1.474 63.503 62.100 -0.118 0.000 1.144 38 T CB -0.290 68.565 68.868 -0.022 0.000 0.864 38 T HN 0.258 nan 8.240 nan 0.000 0.444 39 L N -0.373 120.843 121.223 -0.013 0.000 2.109 39 L HA 0.034 4.374 4.340 0.000 0.000 0.207 39 L C 2.223 179.147 176.870 0.091 0.000 1.086 39 L CA 1.029 55.866 54.840 -0.005 0.000 0.760 39 L CB -0.457 41.675 42.059 0.120 0.000 0.910 39 L HN 0.214 nan 8.230 nan 0.000 0.437 40 F N 0.851 120.805 119.950 0.007 0.000 2.102 40 F HA -0.262 4.265 4.527 0.000 0.000 0.298 40 F C 2.831 178.610 175.800 -0.034 0.000 1.105 40 F CA 1.675 59.697 58.000 0.037 0.000 1.239 40 F CB -0.137 38.875 39.000 0.020 0.000 0.991 40 F HN -0.121 nan 8.300 nan 0.000 0.474 41 R N 0.180 120.684 120.500 0.007 0.000 2.092 41 R HA -0.112 4.228 4.340 0.000 0.000 0.231 41 R C 2.298 178.527 176.300 -0.119 0.000 1.119 41 R CA 1.214 57.274 56.100 -0.068 0.000 0.970 41 R CB -0.543 29.657 30.300 -0.167 0.000 0.864 41 R HN 0.372 nan 8.270 nan 0.000 0.440 42 A N -0.199 122.526 122.820 -0.159 0.000 1.898 42 A HA -0.144 4.176 4.320 0.000 0.000 0.216 42 A C 1.771 179.215 177.584 -0.233 0.000 1.181 42 A CA 0.993 52.902 52.037 -0.214 0.000 0.620 42 A CB -0.615 18.205 19.000 -0.300 0.000 0.819 42 A HN 0.424 nan 8.150 nan 0.000 0.442 43 Y N 0.911 121.110 120.300 -0.168 0.000 2.263 43 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 43 Y C 2.839 178.597 175.900 -0.237 0.000 1.130 43 Y CA 1.664 59.649 58.100 -0.191 0.000 1.179 43 Y CB -0.588 37.745 38.460 -0.212 0.000 0.998 43 Y HN 0.458 nan 8.280 nan 0.000 0.532 44 T N -0.778 113.667 114.554 -0.181 0.000 3.144 44 T HA 0.099 4.449 4.350 0.000 0.000 0.249 44 T C 0.726 175.350 174.700 -0.127 0.000 1.089 44 T CA -0.584 61.381 62.100 -0.224 0.000 0.989 44 T CB -0.547 68.065 68.868 -0.427 0.000 0.992 44 T HN 0.247 nan 8.240 nan 0.000 0.540 45 R N 0.757 121.197 120.500 -0.101 0.000 2.905 45 R HA 0.304 4.644 4.340 0.000 0.000 0.273 45 R C -0.791 175.459 176.300 -0.082 0.000 1.033 45 R CA -0.574 55.483 56.100 -0.073 0.000 1.182 45 R CB 0.047 30.304 30.300 -0.071 0.000 1.097 45 R HN 0.061 nan 8.270 nan 0.000 0.504 46 V N 3.112 122.986 119.914 -0.066 0.000 2.348 46 V HA 0.134 4.254 4.120 0.000 0.000 0.270 46 V C -1.546 174.474 176.094 -0.123 0.000 1.037 46 V CA -1.795 60.432 62.300 -0.121 0.000 0.872 46 V CB 1.125 32.906 31.823 -0.070 0.000 1.002 46 V HN 0.773 nan 8.190 nan 0.000 0.464 47 P HA -0.240 nan 4.420 nan 0.000 0.218 47 P C 1.398 178.390 177.300 -0.514 0.000 1.152 47 P CA 1.985 64.850 63.100 -0.392 0.000 0.857 47 P CB -0.088 31.279 31.700 -0.555 0.000 0.787 48 H N -2.966 115.743 119.070 -0.602 0.000 2.546 48 H HA 0.051 4.607 4.556 -0.000 0.000 0.277 48 H C 0.504 175.776 175.328 -0.093 0.000 1.004 48 H CA -0.071 55.760 56.048 -0.362 0.000 1.231 48 H CB -0.378 29.257 29.762 -0.213 0.000 1.382 48 H HN -0.026 nan 8.280 nan 0.000 0.580 49 D N 2.329 122.798 120.400 0.115 0.000 2.551 49 D HA -0.009 4.631 4.640 0.000 0.000 0.223 49 D C 1.251 177.555 176.300 0.006 0.000 1.144 49 D CA -0.164 53.824 54.000 -0.020 0.000 1.025 49 D CB 0.689 41.506 40.800 0.028 0.000 1.085 49 D HN 0.422 nan 8.370 nan 0.000 0.506 50 V N 0.987 120.914 119.914 0.023 0.000 3.643 50 V HA 0.457 4.577 4.120 0.000 0.000 0.280 50 V C 1.143 177.251 176.094 0.023 0.000 1.351 50 V CA 0.075 62.403 62.300 0.046 0.000 1.073 50 V CB -0.212 31.672 31.823 0.102 0.000 0.863 50 V HN 0.316 nan 8.190 nan 0.000 0.436 51 G N 0.513 109.314 108.800 0.001 0.000 2.265 51 G HA2 0.416 4.376 3.960 0.000 0.000 0.240 51 G HA3 0.416 4.376 3.960 0.000 0.000 0.240 51 G C 1.192 176.092 174.900 0.001 0.000 1.270 51 G CA 0.591 45.690 45.100 -0.002 0.000 0.901 51 G HN 1.620 nan 8.290 nan 0.000 0.507 52 G N 1.619 110.422 108.800 0.006 0.000 2.234 52 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 52 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 52 G C 0.352 175.257 174.900 0.008 0.000 0.997 52 G CA 0.315 45.418 45.100 0.005 0.000 0.623 52 G HN 0.789 nan 8.290 nan 0.000 0.514 53 E N 1.248 121.455 120.200 0.013 0.000 2.384 53 E HA 0.487 4.837 4.350 0.000 0.000 0.266 53 E C 0.857 177.467 176.600 0.016 0.000 1.012 53 E CA 0.136 56.544 56.400 0.014 0.000 0.901 53 E CB 0.891 30.604 29.700 0.022 0.000 0.967 53 E HN 0.708 nan 8.360 nan 0.000 0.435 54 A N 3.697 126.525 122.820 0.012 0.000 2.477 54 A HA 0.126 4.446 4.320 0.000 0.000 0.246 54 A C -0.095 177.498 177.584 0.015 0.000 1.078 54 A CA 0.094 52.138 52.037 0.012 0.000 0.770 54 A CB 0.432 19.437 19.000 0.007 0.000 1.011 54 A HN 0.613 nan 8.150 nan 0.000 0.494 55 D N -0.010 120.400 120.400 0.015 0.000 2.596 55 D HA 0.484 5.124 4.640 0.000 0.000 0.262 55 D C -0.472 175.831 176.300 0.005 0.000 1.210 55 D CA 0.027 54.036 54.000 0.015 0.000 0.873 55 D CB 2.147 42.963 40.800 0.026 0.000 1.408 55 D HN 0.663 nan 8.370 nan 0.000 0.441 56 V N -0.934 118.976 119.914 -0.006 0.000 3.234 56 V HA 0.816 4.936 4.120 0.000 0.000 0.317 56 V C -2.404 173.662 176.094 -0.048 0.000 1.081 56 V CA -1.329 60.958 62.300 -0.021 0.000 1.037 56 V CB 0.621 32.430 31.823 -0.023 0.000 1.148 56 V HN 0.439 nan 8.190 nan 0.000 0.453 57 P HA 0.568 nan 4.420 nan 0.000 0.284 57 P C -0.907 176.288 177.300 -0.174 0.000 1.253 57 P CA -0.282 62.747 63.100 -0.118 0.000 0.800 57 P CB 0.804 32.455 31.700 -0.082 0.000 0.961 58 I N -1.520 118.851 120.570 -0.332 0.000 2.769 58 I HA 0.477 4.647 4.170 0.000 0.000 0.298 58 I C -0.509 175.333 176.117 -0.459 0.000 1.128 58 I CA -1.493 59.616 61.300 -0.319 0.000 1.031 58 I CB 2.051 39.895 38.000 -0.259 0.000 1.235 58 I HN 0.341 nan 8.210 nan 0.000 0.423 59 E N 4.299 124.351 120.200 -0.247 0.000 2.029 59 E HA 0.164 4.514 4.350 0.000 0.000 0.276 59 E C -1.214 175.323 176.600 -0.105 0.000 1.163 59 E CA -0.400 55.897 56.400 -0.171 0.000 0.909 59 E CB 0.135 29.786 29.700 -0.081 0.000 1.046 59 E HN 0.438 nan 8.360 nan 0.000 0.406 60 Y N 4.516 124.807 120.300 -0.016 0.000 2.712 60 Y HA -0.046 4.504 4.550 -0.000 0.000 0.333 60 Y C 0.905 176.780 175.900 -0.041 0.000 1.225 60 Y CA 0.261 58.315 58.100 -0.077 0.000 1.499 60 Y CB 0.245 38.644 38.460 -0.103 0.000 1.288 60 Y HN 0.459 nan 8.280 nan 0.000 0.575 61 H N 0.964 120.112 119.070 0.130 0.000 2.731 61 H HA 0.551 5.107 4.556 0.000 0.000 0.368 61 H C -0.871 174.467 175.328 0.017 0.000 1.168 61 H CA -1.156 54.921 56.048 0.047 0.000 1.181 61 H CB 1.553 31.325 29.762 0.017 0.000 1.743 61 H HN 0.487 nan 8.280 nan 0.000 0.547 62 E N 1.117 121.388 120.200 0.118 0.000 2.283 62 E HA 0.283 4.633 4.350 0.000 0.000 0.267 62 E C -0.563 176.119 176.600 0.136 0.000 1.045 62 E CA -0.738 55.684 56.400 0.038 0.000 0.884 62 E CB 2.448 32.155 29.700 0.012 0.000 1.106 62 E HN 0.526 nan 8.360 nan 0.000 0.408 63 K N 1.315 121.751 120.400 0.061 0.000 2.427 63 K HA 0.191 4.511 4.320 0.000 0.000 0.252 63 K C -0.756 175.842 176.600 -0.003 0.000 0.931 63 K CA -0.474 55.855 56.287 0.070 0.000 0.793 63 K CB 1.825 34.380 32.500 0.092 0.000 1.211 63 K HN 0.393 nan 8.250 nan 0.000 0.426 64 E N 2.268 122.464 120.200 -0.007 0.000 2.414 64 E HA -0.075 4.275 4.350 0.000 0.000 0.263 64 E C -0.782 175.781 176.600 -0.061 0.000 1.000 64 E CA 0.149 56.531 56.400 -0.031 0.000 0.914 64 E CB 0.749 30.438 29.700 -0.019 0.000 0.948 64 E HN 0.432 nan 8.360 nan 0.000 0.444 65 E N 3.858 124.004 120.200 -0.090 0.000 2.290 65 E HA -0.011 4.339 4.350 0.000 0.000 0.277 65 E C -0.593 175.905 176.600 -0.171 0.000 1.035 65 E CA -0.440 55.869 56.400 -0.152 0.000 0.873 65 E CB 0.658 30.259 29.700 -0.164 0.000 1.029 65 E HN 0.394 nan 8.360 nan 0.000 0.419 66 E N 4.190 124.220 120.200 -0.283 0.000 2.343 66 E HA 0.047 4.397 4.350 0.000 0.000 0.269 66 E C 1.245 177.694 176.600 -0.252 0.000 1.047 66 E CA -0.106 56.132 56.400 -0.270 0.000 0.874 66 E CB 1.126 30.511 29.700 -0.525 0.000 1.033 66 E HN 0.656 nan 8.360 nan 0.000 0.409 67 I N 1.559 122.121 120.570 -0.013 0.000 2.208 67 I HA -0.258 3.912 4.170 0.000 0.000 0.245 67 I C 2.377 178.594 176.117 0.168 0.000 1.097 67 I CA 1.156 62.507 61.300 0.084 0.000 1.363 67 I CB -0.313 37.806 38.000 0.199 0.000 1.051 67 I HN 0.687 nan 8.210 nan 0.000 0.413 68 W N 1.871 123.306 121.300 0.225 0.000 2.425 68 W HA -0.097 4.563 4.660 -0.000 0.000 0.277 68 W C 1.617 178.113 176.519 -0.038 0.000 1.231 68 W CA 0.661 58.098 57.345 0.154 0.000 1.248 68 W CB -0.953 28.476 29.460 -0.052 0.000 1.117 68 W HN 0.224 nan 8.180 nan 0.000 0.568 69 E N 1.049 120.720 120.200 -0.882 0.000 2.072 69 E HA -0.201 4.149 4.350 0.000 0.000 0.190 69 E C 2.257 178.339 176.600 -0.865 0.000 0.982 69 E CA 1.373 57.023 56.400 -1.250 0.000 0.803 69 E CB -0.435 28.431 29.700 -1.390 0.000 0.755 69 E HN 0.127 nan 8.360 nan 0.000 0.453 70 L N 1.875 122.815 121.223 -0.472 0.000 2.046 70 L HA -0.142 4.198 4.340 0.000 0.000 0.208 70 L C 1.582 178.422 176.870 -0.051 0.000 1.077 70 L CA 1.692 56.398 54.840 -0.224 0.000 0.747 70 L CB -0.460 41.527 42.059 -0.121 0.000 0.896 70 L HN 0.004 nan 8.230 nan 0.000 0.432 71 N N -0.930 117.770 118.700 -0.001 0.000 2.188 71 N HA -0.133 4.607 4.740 0.000 0.000 0.184 71 N C 1.692 177.276 175.510 0.124 0.000 1.018 71 N CA 1.745 54.852 53.050 0.095 0.000 0.858 71 N CB -0.429 38.164 38.487 0.176 0.000 0.989 71 N HN 0.422 nan 8.380 nan 0.000 0.426 72 T N 0.862 115.478 114.554 0.104 0.000 2.777 72 T HA -0.085 4.265 4.350 0.000 0.000 0.266 72 T C 1.613 176.453 174.700 0.233 0.000 1.040 72 T CA 0.582 62.800 62.100 0.197 0.000 1.141 72 T CB -0.356 68.653 68.868 0.234 0.000 0.868 72 T HN 0.173 nan 8.240 nan 0.000 0.444 73 F N 2.394 122.281 119.950 -0.105 0.000 2.102 73 F HA -0.015 4.512 4.527 0.000 0.000 0.298 73 F C 2.436 178.336 175.800 0.165 0.000 1.105 73 F CA 0.981 58.982 58.000 0.002 0.000 1.239 73 F CB -0.855 38.031 39.000 -0.189 0.000 0.991 73 F HN 0.139 nan 8.300 nan 0.000 0.474 74 A N -0.568 122.276 122.820 0.040 0.000 1.902 74 A HA -0.188 4.132 4.320 0.000 0.000 0.217 74 A C 2.229 179.846 177.584 0.055 0.000 1.181 74 A CA 2.356 54.388 52.037 -0.008 0.000 0.623 74 A CB -1.490 17.557 19.000 0.078 0.000 0.818 74 A HN 0.447 nan 8.150 nan 0.000 0.443 75 T N -0.774 113.852 114.554 0.120 0.000 2.684 75 T HA -0.196 4.154 4.350 0.000 0.000 0.267 75 T C 1.914 176.739 174.700 0.208 0.000 1.036 75 T CA 1.675 63.863 62.100 0.146 0.000 1.148 75 T CB -0.648 68.316 68.868 0.160 0.000 0.863 75 T HN 0.588 nan 8.240 nan 0.000 0.436 76 C N 1.385 120.871 119.300 0.311 0.000 2.425 76 C HA 0.003 4.463 4.460 0.000 0.000 0.277 76 C C 2.811 178.031 174.990 0.384 0.000 1.280 76 C CA 0.321 59.636 59.018 0.495 0.000 1.744 76 C CB -0.828 27.312 27.740 0.667 0.000 1.989 76 C HN 0.520 nan 8.230 nan 0.000 0.491 77 E N -0.305 119.971 120.200 0.127 0.000 2.152 77 E HA -0.117 4.233 4.350 0.000 0.000 0.192 77 E C 2.158 178.899 176.600 0.235 0.000 0.983 77 E CA 0.894 57.335 56.400 0.068 0.000 0.818 77 E CB -0.409 29.167 29.700 -0.206 0.000 0.758 77 E HN 0.662 nan 8.360 nan 0.000 0.467 78 C N 0.586 120.033 119.300 0.246 0.000 2.440 78 C HA -0.023 4.437 4.460 0.000 0.000 0.278 78 C C 2.798 177.906 174.990 0.196 0.000 1.295 78 C CA 0.239 59.447 59.018 0.317 0.000 1.738 78 C CB -1.031 26.826 27.740 0.196 0.000 1.987 78 C HN 0.358 nan 8.230 nan 0.000 0.492 79 L N 0.814 122.146 121.223 0.181 0.000 2.083 79 L HA -0.146 4.194 4.340 0.000 0.000 0.209 79 L C 2.803 179.822 176.870 0.250 0.000 1.083 79 L CA 1.584 56.462 54.840 0.062 0.000 0.752 79 L CB -0.594 41.391 42.059 -0.124 0.000 0.899 79 L HN 0.351 nan 8.230 nan 0.000 0.433 80 A N -0.750 122.380 122.820 0.517 0.000 1.898 80 A HA -0.235 4.085 4.320 0.000 0.000 0.214 80 A C 1.987 179.774 177.584 0.338 0.000 1.183 80 A CA 0.987 53.315 52.037 0.485 0.000 0.622 80 A CB -0.969 18.198 19.000 0.278 0.000 0.824 80 A HN 0.603 nan 8.150 nan 0.000 0.444 81 W N 1.388 122.746 121.300 0.097 0.000 2.321 81 W HA -0.153 4.507 4.660 -0.000 0.000 0.306 81 W C 1.282 177.822 176.519 0.034 0.000 1.217 81 W CA 1.831 59.205 57.345 0.048 0.000 1.257 81 W CB -0.229 29.247 29.460 0.026 0.000 1.145 81 W HN 0.140 nan 8.180 nan 0.000 0.509 82 R N 0.326 120.818 120.500 -0.013 0.000 2.363 82 R HA 0.209 4.549 4.340 0.000 0.000 0.236 82 R C 1.583 177.834 176.300 -0.082 0.000 0.966 82 R CA 0.608 56.587 56.100 -0.202 0.000 1.100 82 R CB -1.016 29.076 30.300 -0.347 0.000 1.125 82 R HN 0.353 nan 8.270 nan 0.000 0.514 83 G N -0.077 108.748 108.800 0.042 0.000 2.162 83 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 83 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 83 G C 0.914 175.852 174.900 0.063 0.000 0.976 83 G CA 0.434 45.573 45.100 0.065 0.000 0.655 83 G HN 0.250 nan 8.290 nan 0.000 0.533 84 V N -0.853 119.056 119.914 -0.009 0.000 2.515 84 V HA 0.210 4.330 4.120 0.000 0.000 0.250 84 V C 1.204 177.389 176.094 0.152 0.000 1.058 84 V CA 2.476 64.729 62.300 -0.079 0.000 1.064 84 V CB -0.706 30.880 31.823 -0.396 0.000 0.675 84 V HN 1.078 nan 8.190 nan 0.000 0.461 85 W N -1.465 119.866 121.300 0.052 0.000 2.937 85 W HA 0.583 5.243 4.660 -0.000 0.000 0.360 85 W C -0.610 175.932 176.519 0.039 0.000 1.215 85 W CA -1.056 56.321 57.345 0.052 0.000 1.183 85 W CB -0.022 29.466 29.460 0.047 0.000 1.458 85 W HN -0.086 nan 8.180 nan 0.000 0.574 86 T N -1.838 112.817 114.554 0.170 0.000 2.944 86 T HA 0.615 4.965 4.350 0.000 0.000 0.284 86 T C 1.031 175.568 174.700 -0.271 0.000 1.010 86 T CA 0.071 62.166 62.100 -0.010 0.000 1.025 86 T CB 1.691 70.563 68.868 0.007 0.000 1.079 86 T HN 1.173 nan 8.240 nan 0.000 0.516 87 A N 0.506 123.177 122.820 -0.248 0.000 1.940 87 A HA -0.088 4.232 4.320 0.000 0.000 0.219 87 A C 2.272 179.653 177.584 -0.337 0.000 1.176 87 A CA 1.289 53.114 52.037 -0.353 0.000 0.631 87 A CB -0.894 17.991 19.000 -0.191 0.000 0.814 87 A HN 0.864 nan 8.150 nan 0.000 0.446 88 E N 0.060 120.141 120.200 -0.199 0.000 2.110 88 E HA -0.176 4.174 4.350 0.000 0.000 0.193 88 E C 1.937 178.434 176.600 -0.171 0.000 0.988 88 E CA 1.332 57.642 56.400 -0.150 0.000 0.804 88 E CB -0.326 29.328 29.700 -0.077 0.000 0.745 88 E HN 0.782 nan 8.360 nan 0.000 0.458 89 E N 0.232 120.334 120.200 -0.163 0.000 2.110 89 E HA -0.190 4.160 4.350 0.000 0.000 0.193 89 E C 2.224 178.694 176.600 -0.216 0.000 0.988 89 E CA 0.806 57.149 56.400 -0.096 0.000 0.804 89 E CB -0.104 29.629 29.700 0.055 0.000 0.745 89 E HN 0.088 nan 8.360 nan 0.000 0.458 90 R N 1.222 121.368 120.500 -0.590 0.000 2.073 90 R HA -0.122 4.218 4.340 0.000 0.000 0.234 90 R C 2.288 178.297 176.300 -0.486 0.000 1.134 90 R CA 1.353 56.922 56.100 -0.886 0.000 0.952 90 R CB 0.019 29.412 30.300 -1.511 0.000 0.850 90 R HN 0.027 nan 8.270 nan 0.000 0.433 91 R N 0.038 120.297 120.500 -0.401 0.000 2.083 91 R HA -0.146 4.194 4.340 0.000 0.000 0.237 91 R C 2.544 178.726 176.300 -0.196 0.000 1.137 91 R CA 1.482 57.422 56.100 -0.267 0.000 0.951 91 R CB -0.521 29.680 30.300 -0.164 0.000 0.851 91 R HN 0.214 nan 8.270 nan 0.000 0.434 92 R N 1.945 122.342 120.500 -0.172 0.000 2.083 92 R HA -0.145 4.195 4.340 0.000 0.000 0.237 92 R C 1.662 177.880 176.300 -0.137 0.000 1.137 92 R CA 1.788 57.792 56.100 -0.161 0.000 0.951 92 R CB -0.074 30.162 30.300 -0.107 0.000 0.851 92 R HN 0.209 nan 8.270 nan 0.000 0.434 93 K N 0.034 120.382 120.400 -0.088 0.000 2.103 93 K HA -0.123 4.197 4.320 0.000 0.000 0.204 93 K C 2.233 178.817 176.600 -0.027 0.000 1.052 93 K CA 1.290 57.565 56.287 -0.020 0.000 0.945 93 K CB -0.108 32.444 32.500 0.088 0.000 0.722 93 K HN 0.296 nan 8.250 nan 0.000 0.443 94 Q N 0.641 120.392 119.800 -0.083 0.000 2.123 94 Q HA -0.048 4.292 4.340 0.000 0.000 0.196 94 Q C 0.987 176.971 176.000 -0.027 0.000 0.958 94 Q CA 1.049 56.804 55.803 -0.081 0.000 0.841 94 Q CB 0.344 28.928 28.738 -0.256 0.000 0.915 94 Q HN 0.236 nan 8.270 nan 0.000 0.455 95 N N -1.202 117.455 118.700 -0.070 0.000 2.236 95 N HA 0.092 4.832 4.740 0.000 0.000 0.196 95 N C 0.570 175.906 175.510 -0.289 0.000 1.114 95 N CA 0.285 53.340 53.050 0.009 0.000 0.859 95 N CB 0.786 39.322 38.487 0.082 0.000 0.982 95 N HN 0.240 nan 8.380 nan 0.000 0.493 96 C N -0.682 118.448 119.300 -0.285 0.000 2.794 96 C HA 0.191 4.651 4.460 0.000 0.000 0.443 96 C C 1.824 176.699 174.990 -0.192 0.000 1.484 96 C CA -0.218 58.584 59.018 -0.361 0.000 2.501 96 C CB -0.084 27.377 27.740 -0.464 0.000 2.715 96 C HN 0.177 nan 8.230 nan 0.000 0.570 97 D N 2.448 122.773 120.400 -0.125 0.000 2.221 97 D HA -0.118 4.522 4.640 0.000 0.000 0.204 97 D C 2.097 178.384 176.300 -0.023 0.000 0.982 97 D CA 1.543 55.505 54.000 -0.063 0.000 0.857 97 D CB -0.364 40.416 40.800 -0.034 0.000 0.934 97 D HN 0.503 nan 8.370 nan 0.000 0.475 98 V N -2.398 117.519 119.914 0.004 0.000 2.867 98 V HA 0.148 4.268 4.120 0.000 0.000 0.260 98 V C 1.182 177.309 176.094 0.055 0.000 1.099 98 V CA 0.732 63.063 62.300 0.053 0.000 1.122 98 V CB -1.368 30.520 31.823 0.110 0.000 0.708 98 V HN 0.250 nan 8.190 nan 0.000 0.490 99 G N -0.232 108.579 108.800 0.019 0.000 2.712 99 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 99 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 99 G C -0.107 174.840 174.900 0.078 0.000 1.321 99 G CA 0.337 45.451 45.100 0.023 0.000 0.813 99 G HN 0.613 nan 8.290 nan 0.000 0.599 100 Q N -0.160 119.677 119.800 0.062 0.000 2.062 100 Q HA -0.115 4.225 4.340 0.000 0.000 0.209 100 Q C 2.788 178.878 176.000 0.150 0.000 0.996 100 Q CA 3.575 59.443 55.803 0.109 0.000 0.859 100 Q CB -0.717 28.064 28.738 0.071 0.000 0.920 100 Q HN 0.870 nan 8.270 nan 0.000 0.415 101 T N -0.426 114.192 114.554 0.106 0.000 2.643 101 T HA -0.120 4.230 4.350 0.000 0.000 0.264 101 T C 1.782 176.544 174.700 0.104 0.000 1.045 101 T CA 1.654 63.810 62.100 0.094 0.000 1.155 101 T CB -0.504 68.405 68.868 0.069 0.000 0.863 101 T HN 0.132 nan 8.240 nan 0.000 0.420 102 V N 0.410 120.390 119.914 0.110 0.000 2.427 102 V HA -0.140 3.980 4.120 0.000 0.000 0.248 102 V C 2.040 178.217 176.094 0.137 0.000 1.051 102 V CA 1.394 63.760 62.300 0.110 0.000 1.048 102 V CB -0.750 31.136 31.823 0.105 0.000 0.666 102 V HN 0.492 nan 8.190 nan 0.000 0.456 103 Y N 0.245 120.576 120.300 0.053 0.000 2.207 103 Y HA -0.204 4.346 4.550 0.000 0.000 0.287 103 Y C 1.970 177.917 175.900 0.078 0.000 1.156 103 Y CA 1.760 59.896 58.100 0.060 0.000 1.182 103 Y CB 0.046 38.532 38.460 0.044 0.000 0.979 103 Y HN 0.191 nan 8.280 nan 0.000 0.521 104 L N -2.099 119.130 121.223 0.009 0.000 2.701 104 L HA 0.257 4.597 4.340 0.000 0.000 0.238 104 L C 2.283 179.153 176.870 0.001 0.000 1.106 104 L CA 0.562 55.370 54.840 -0.052 0.000 0.898 104 L CB -0.002 42.081 42.059 0.040 0.000 1.188 104 L HN 0.191 nan 8.230 nan 0.000 0.508 105 G N -0.435 108.387 108.800 0.035 0.000 2.539 105 G HA2 0.078 4.038 3.960 0.000 0.000 0.215 105 G HA3 0.078 4.038 3.960 0.000 0.000 0.215 105 G C 0.862 175.792 174.900 0.051 0.000 1.141 105 G CA 0.035 45.161 45.100 0.045 0.000 0.806 105 G HN -0.067 nan 8.290 nan 0.000 0.533 106 M N 0.422 120.056 119.600 0.058 0.000 2.573 106 M HA 0.407 4.887 4.480 0.000 0.000 0.309 106 M C -2.504 173.859 176.300 0.105 0.000 1.202 106 M CA -2.313 53.038 55.300 0.085 0.000 0.975 106 M CB 1.131 33.791 32.600 0.099 0.000 1.600 106 M HN -0.210 nan 8.290 nan 0.000 0.479 107 P HA 0.125 nan 4.420 nan 0.000 0.274 107 P C 0.308 177.773 177.300 0.275 0.000 1.231 107 P CA -0.222 63.012 63.100 0.222 0.000 0.790 107 P CB 0.505 32.385 31.700 0.300 0.000 0.951 108 Y N 2.077 122.434 120.300 0.094 0.000 1.977 108 Y HA -0.348 4.202 4.550 -0.000 0.000 0.264 108 Y C 1.811 177.845 175.900 0.223 0.000 1.167 108 Y CA 1.837 59.983 58.100 0.076 0.000 1.102 108 Y CB -1.174 37.238 38.460 -0.080 0.000 0.948 108 Y HN 0.369 nan 8.280 nan 0.000 0.489 109 Y N 0.032 120.503 120.300 0.285 0.000 2.574 109 Y HA -0.068 4.482 4.550 0.000 0.000 0.294 109 Y C 2.507 178.687 175.900 0.466 0.000 1.142 109 Y CA 0.332 58.488 58.100 0.093 0.000 1.314 109 Y CB -0.471 37.845 38.460 -0.240 0.000 0.991 109 Y HN 0.343 nan 8.280 nan 0.000 0.555 110 G N 0.006 109.186 108.800 0.633 0.000 2.408 110 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 110 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 110 G C 1.686 176.802 174.900 0.362 0.000 1.150 110 G CA 0.398 45.793 45.100 0.491 0.000 0.776 110 G HN 0.295 nan 8.290 nan 0.000 0.542 111 R N -0.918 119.778 120.500 0.326 0.000 2.092 111 R HA -0.048 4.292 4.340 0.000 0.000 0.231 111 R C 2.348 178.830 176.300 0.303 0.000 1.119 111 R CA 1.089 57.337 56.100 0.247 0.000 0.970 111 R CB -0.311 30.090 30.300 0.168 0.000 0.864 111 R HN 0.445 nan 8.270 nan 0.000 0.440 112 W N 0.956 122.328 121.300 0.120 0.000 2.335 112 W HA -0.170 4.490 4.660 0.000 0.000 0.311 112 W C 2.063 178.746 176.519 0.273 0.000 1.213 112 W CA 0.733 58.188 57.345 0.184 0.000 1.274 112 W CB -0.800 28.823 29.460 0.271 0.000 1.148 112 W HN 0.069 nan 8.180 nan 0.000 0.498 113 L N 0.032 121.595 121.223 0.566 0.000 1.994 113 L HA -0.143 4.197 4.340 0.000 0.000 0.208 113 L C 2.184 179.214 176.870 0.266 0.000 1.071 113 L CA 1.868 56.950 54.840 0.404 0.000 0.745 113 L CB -1.252 41.031 42.059 0.373 0.000 0.892 113 L HN -0.015 nan 8.230 nan 0.000 0.431 114 L N -0.986 120.373 121.223 0.227 0.000 2.042 114 L HA -0.253 4.087 4.340 0.000 0.000 0.210 114 L C 2.284 179.251 176.870 0.162 0.000 1.076 114 L CA 1.935 56.870 54.840 0.157 0.000 0.749 114 L CB -0.994 41.148 42.059 0.137 0.000 0.893 114 L HN 0.318 nan 8.230 nan 0.000 0.432 115 T N -0.556 114.123 114.554 0.209 0.000 2.951 115 T HA -0.055 4.295 4.350 0.000 0.000 0.268 115 T C 1.953 176.814 174.700 0.269 0.000 1.073 115 T CA 0.991 63.230 62.100 0.232 0.000 1.134 115 T CB -0.099 68.907 68.868 0.230 0.000 0.884 115 T HN 0.435 nan 8.240 nan 0.000 0.479 116 A N 1.459 124.445 122.820 0.278 0.000 1.930 116 A HA 0.263 4.583 4.320 0.000 0.000 0.217 116 A C 2.620 180.206 177.584 0.004 0.000 1.175 116 A CA 1.548 53.669 52.037 0.141 0.000 0.627 116 A CB -0.964 18.175 19.000 0.232 0.000 0.815 116 A HN 0.485 nan 8.150 nan 0.000 0.443 117 A N -0.294 122.566 122.820 0.067 0.000 1.930 117 A HA -0.104 4.216 4.320 0.000 0.000 0.217 117 A C 2.168 179.761 177.584 0.014 0.000 1.175 117 A CA 1.943 54.001 52.037 0.035 0.000 0.627 117 A CB -0.403 18.631 19.000 0.058 0.000 0.815 117 A HN 0.448 nan 8.150 nan 0.000 0.443 118 R N -0.331 120.194 120.500 0.041 0.000 2.073 118 R HA -0.087 4.253 4.340 0.000 0.000 0.234 118 R C 1.779 178.082 176.300 0.005 0.000 1.134 118 R CA 1.683 57.805 56.100 0.037 0.000 0.952 118 R CB -0.753 29.594 30.300 0.079 0.000 0.850 118 R HN 0.427 nan 8.270 nan 0.000 0.433 119 I N 0.391 120.935 120.570 -0.043 0.000 2.286 119 I HA -0.198 3.972 4.170 0.000 0.000 0.248 119 I C 1.633 177.712 176.117 -0.064 0.000 1.115 119 I CA 1.381 62.613 61.300 -0.114 0.000 1.392 119 I CB -0.160 37.527 38.000 -0.522 0.000 1.065 119 I HN 0.236 nan 8.210 nan 0.000 0.418 120 L N -1.144 120.043 121.223 -0.061 0.000 2.046 120 L HA -0.205 4.135 4.340 0.000 0.000 0.208 120 L C 2.456 179.341 176.870 0.026 0.000 1.077 120 L CA 1.056 55.925 54.840 0.048 0.000 0.747 120 L CB -0.841 41.221 42.059 0.004 0.000 0.896 120 L HN 0.103 nan 8.230 nan 0.000 0.432 121 V N -0.673 119.228 119.914 -0.022 0.000 2.346 121 V HA -0.196 3.924 4.120 0.000 0.000 0.244 121 V C 2.056 178.106 176.094 -0.074 0.000 1.037 121 V CA 1.554 63.824 62.300 -0.051 0.000 1.029 121 V CB -0.422 31.371 31.823 -0.050 0.000 0.663 121 V HN 0.369 nan 8.190 nan 0.000 0.454 122 D N 0.339 120.705 120.400 -0.055 0.000 2.178 122 D HA -0.128 4.512 4.640 0.000 0.000 0.201 122 D C 1.892 178.122 176.300 -0.117 0.000 0.980 122 D CA 1.172 55.136 54.000 -0.061 0.000 0.842 122 D CB -0.093 40.697 40.800 -0.017 0.000 0.948 122 D HN 0.395 nan 8.370 nan 0.000 0.472 123 K N 0.313 120.606 120.400 -0.178 0.000 2.410 123 K HA 0.104 4.424 4.320 0.000 0.000 0.200 123 K C -0.052 176.160 176.600 -0.646 0.000 1.023 123 K CA -0.063 55.994 56.287 -0.383 0.000 1.149 123 K CB 0.439 32.711 32.500 -0.381 0.000 0.859 123 K HN 0.043 nan 8.250 nan 0.000 0.514 124 Q N -0.917 118.660 119.800 -0.372 0.000 2.475 124 Q HA -0.215 4.125 4.340 0.000 0.000 0.280 124 Q C 0.028 175.839 176.000 -0.315 0.000 1.234 124 Q CA 0.332 55.957 55.803 -0.297 0.000 0.873 124 Q CB -1.547 27.043 28.738 -0.246 0.000 1.256 124 Q HN 0.304 nan 8.270 nan 0.000 0.475 125 F N -0.699 119.210 119.950 -0.069 0.000 2.512 125 F HA 0.087 4.614 4.527 0.000 0.000 0.296 125 F C 1.362 177.122 175.800 -0.065 0.000 1.110 125 F CA 0.806 58.764 58.000 -0.071 0.000 1.446 125 F CB 0.646 39.590 39.000 -0.093 0.000 1.092 125 F HN 0.170 nan 8.300 nan 0.000 0.554 126 V N -3.162 116.794 119.914 0.071 0.000 3.087 126 V HA 0.670 4.790 4.120 0.000 0.000 0.306 126 V C -0.228 175.848 176.094 -0.031 0.000 1.187 126 V CA -0.845 61.466 62.300 0.019 0.000 0.999 126 V CB 1.233 33.066 31.823 0.015 0.000 1.049 126 V HN 0.040 nan 8.190 nan 0.000 0.431 127 T N 0.875 115.403 114.554 -0.044 0.000 2.899 127 T HA 0.476 4.826 4.350 0.000 0.000 0.284 127 T C 0.872 175.508 174.700 -0.107 0.000 1.004 127 T CA 0.094 62.152 62.100 -0.071 0.000 1.043 127 T CB 1.491 70.322 68.868 -0.061 0.000 1.013 127 T HN 1.074 nan 8.240 nan 0.000 0.518 128 L N 1.612 122.742 121.223 -0.156 0.000 2.131 128 L HA 0.011 4.351 4.340 0.000 0.000 0.210 128 L C 2.558 179.197 176.870 -0.385 0.000 1.092 128 L CA 1.984 56.648 54.840 -0.293 0.000 0.759 128 L CB -1.356 40.505 42.059 -0.330 0.000 0.903 128 L HN 0.965 nan 8.230 nan 0.000 0.435 129 T N -0.639 113.789 114.554 -0.209 0.000 2.746 129 T HA -0.184 4.166 4.350 0.000 0.000 0.267 129 T C 1.688 176.361 174.700 -0.045 0.000 1.039 129 T CA 1.737 63.776 62.100 -0.102 0.000 1.142 129 T CB -0.182 68.662 68.868 -0.039 0.000 0.866 129 T HN 0.481 nan 8.240 nan 0.000 0.444 130 E N 0.426 120.596 120.200 -0.050 0.000 2.077 130 E HA -0.090 4.260 4.350 0.000 0.000 0.193 130 E C 2.135 178.732 176.600 -0.005 0.000 0.989 130 E CA 0.735 57.124 56.400 -0.017 0.000 0.800 130 E CB -0.220 29.470 29.700 -0.017 0.000 0.746 130 E HN 0.224 nan 8.360 nan 0.000 0.452 131 L N 0.701 121.903 121.223 -0.037 0.000 2.017 131 L HA -0.186 4.154 4.340 0.000 0.000 0.208 131 L C 1.967 178.892 176.870 0.091 0.000 1.073 131 L CA 1.990 56.831 54.840 0.001 0.000 0.745 131 L CB -0.570 41.467 42.059 -0.036 0.000 0.894 131 L HN 0.176 nan 8.230 nan 0.000 0.432 132 H N -0.868 118.201 119.070 -0.002 0.000 2.352 132 H HA -0.132 4.424 4.556 0.000 0.000 0.299 132 H C 1.802 177.127 175.328 -0.004 0.000 1.097 132 H CA 1.121 57.167 56.048 -0.003 0.000 1.311 132 H CB 0.083 29.842 29.762 -0.004 0.000 1.377 132 H HN 0.425 nan 8.280 nan 0.000 0.504 133 N N 0.766 119.544 118.700 0.129 0.000 2.244 133 N HA -0.127 4.613 4.740 0.000 0.000 0.183 133 N C 1.892 177.429 175.510 0.046 0.000 1.016 133 N CA 0.875 53.965 53.050 0.067 0.000 0.866 133 N CB -0.128 38.385 38.487 0.044 0.000 0.980 133 N HN 0.229 nan 8.380 nan 0.000 0.430 134 K N 1.481 121.909 120.400 0.046 0.000 2.057 134 K HA 0.098 4.418 4.320 0.000 0.000 0.206 134 K C 1.863 178.482 176.600 0.031 0.000 1.050 134 K CA 0.783 57.090 56.287 0.033 0.000 0.935 134 K CB -0.401 32.116 32.500 0.029 0.000 0.715 134 K HN 0.127 nan 8.250 nan 0.000 0.439 135 I N 0.011 120.605 120.570 0.040 0.000 2.226 135 I HA -0.256 3.914 4.170 0.000 0.000 0.245 135 I C 1.979 178.101 176.117 0.008 0.000 1.100 135 I CA 0.865 62.178 61.300 0.022 0.000 1.374 135 I CB -0.183 37.832 38.000 0.025 0.000 1.057 135 I HN -0.054 nan 8.210 nan 0.000 0.413 136 V N 0.664 120.587 119.914 0.014 0.000 2.343 136 V HA -0.311 3.809 4.120 0.000 0.000 0.247 136 V C 2.490 178.587 176.094 0.006 0.000 1.051 136 V CA 2.098 64.401 62.300 0.004 0.000 1.036 136 V CB -0.640 31.188 31.823 0.008 0.000 0.654 136 V HN 0.491 nan 8.190 nan 0.000 0.451 137 E N -0.367 119.840 120.200 0.013 0.000 2.058 137 E HA -0.251 4.099 4.350 0.000 0.000 0.194 137 E C 2.319 178.926 176.600 0.013 0.000 0.997 137 E CA 1.560 57.968 56.400 0.013 0.000 0.801 137 E CB -0.062 29.648 29.700 0.016 0.000 0.746 137 E HN 0.380 nan 8.360 nan 0.000 0.450 138 M N 0.272 119.880 119.600 0.014 0.000 2.117 138 M HA -0.135 4.345 4.480 0.000 0.000 0.262 138 M C 2.225 178.529 176.300 0.007 0.000 1.065 138 M CA 1.492 56.801 55.300 0.015 0.000 1.114 138 M CB -1.012 31.596 32.600 0.013 0.000 1.361 138 M HN 0.094 nan 8.290 nan 0.000 0.408 139 R N 0.225 120.723 120.500 -0.003 0.000 2.081 139 R HA -0.122 4.218 4.340 0.000 0.000 0.235 139 R C 2.113 178.411 176.300 -0.002 0.000 1.131 139 R CA 1.283 57.378 56.100 -0.009 0.000 0.960 139 R CB -0.273 30.017 30.300 -0.016 0.000 0.856 139 R HN 0.554 nan 8.270 nan 0.000 0.436 140 E N 0.215 120.416 120.200 0.001 0.000 2.150 140 E HA -0.181 4.169 4.350 0.000 0.000 0.193 140 E C 2.050 178.654 176.600 0.007 0.000 0.985 140 E CA 0.584 56.986 56.400 0.003 0.000 0.814 140 E CB -0.090 29.613 29.700 0.004 0.000 0.752 140 E HN 0.246 nan 8.360 nan 0.000 0.466 141 R N 1.035 121.541 120.500 0.011 0.000 2.081 141 R HA -0.137 4.203 4.340 0.000 0.000 0.235 141 R C 2.246 178.556 176.300 0.017 0.000 1.131 141 R CA 1.108 57.218 56.100 0.016 0.000 0.960 141 R CB -0.070 30.243 30.300 0.022 0.000 0.856 141 R HN 0.016 nan 8.270 nan 0.000 0.436 142 V N 0.758 120.682 119.914 0.016 0.000 2.270 142 V HA -0.185 3.935 4.120 0.000 0.000 0.245 142 V C 2.453 178.553 176.094 0.010 0.000 1.043 142 V CA 1.896 64.205 62.300 0.016 0.000 1.014 142 V CB -0.703 31.126 31.823 0.010 0.000 0.645 142 V HN 0.538 nan 8.190 nan 0.000 0.447 143 A N 0.743 123.566 122.820 0.005 0.000 1.940 143 A HA -0.203 4.117 4.320 0.000 0.000 0.219 143 A C 2.392 179.979 177.584 0.005 0.000 1.176 143 A CA 2.223 54.261 52.037 0.003 0.000 0.631 143 A CB -0.697 18.302 19.000 -0.000 0.000 0.814 143 A HN 0.703 nan 8.150 nan 0.000 0.446 144 S N -1.681 114.023 115.700 0.006 0.000 2.607 144 S HA 0.351 4.821 4.470 0.000 0.000 0.224 144 S C 1.366 175.971 174.600 0.008 0.000 0.969 144 S CA 1.007 59.211 58.200 0.007 0.000 0.927 144 S CB -0.535 62.669 63.200 0.007 0.000 0.772 144 S HN 1.964 nan 8.310 nan 0.000 0.533 145 G N 1.230 110.036 108.800 0.010 0.000 2.160 145 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 145 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 145 G C 0.409 175.317 174.900 0.014 0.000 1.008 145 G CA 0.422 45.529 45.100 0.012 0.000 0.724 145 G HN 0.607 nan 8.290 nan 0.000 0.514 146 Q N -0.239 119.570 119.800 0.015 0.000 2.403 146 Q HA 0.423 4.763 4.340 0.000 0.000 0.203 146 Q C 1.517 177.529 176.000 0.020 0.000 0.932 146 Q CA 0.334 56.146 55.803 0.015 0.000 0.945 146 Q CB 0.475 29.221 28.738 0.014 0.000 1.045 146 Q HN 1.702 nan 8.270 nan 0.000 0.511 147 G N 1.509 110.325 108.800 0.026 0.000 2.814 147 G HA2 -0.219 3.741 3.960 0.000 0.000 0.677 147 G HA3 -0.219 3.741 3.960 0.000 0.000 0.677 147 G C -1.236 173.693 174.900 0.049 0.000 1.429 147 G CA -0.708 44.414 45.100 0.036 0.000 0.868 147 G HN 0.179 nan 8.290 nan 0.000 0.553 148 L N 1.998 123.267 121.223 0.076 0.000 2.492 148 L HA 0.660 5.000 4.340 0.000 0.000 0.258 148 L C 1.204 178.152 176.870 0.129 0.000 1.028 148 L CA 1.712 56.622 54.840 0.117 0.000 0.900 148 L CB 0.773 42.925 42.059 0.156 0.000 1.191 148 L HN 2.792 nan 8.230 nan 0.000 0.459 149 G N 3.515 112.347 108.800 0.053 0.000 2.627 149 G HA2 -0.374 3.586 3.960 0.000 0.000 0.312 149 G HA3 -0.374 3.586 3.960 0.000 0.000 0.312 149 G C 0.608 175.440 174.900 -0.112 0.000 1.299 149 G CA 0.704 45.780 45.100 -0.040 0.000 0.989 149 G HN 0.906 nan 8.290 nan 0.000 0.547 150 E N 0.003 120.023 120.200 -0.301 0.000 2.489 150 E HA 0.156 4.506 4.350 0.000 0.000 0.193 150 E C 1.704 178.163 176.600 -0.234 0.000 1.057 150 E CA 0.876 57.116 56.400 -0.267 0.000 0.866 150 E CB -0.025 29.497 29.700 -0.297 0.000 0.916 150 E HN 0.676 nan 8.360 nan 0.000 0.500 151 Y N 0.919 121.243 120.300 0.038 0.000 2.365 151 Y HA 0.220 4.770 4.550 -0.000 0.000 0.293 151 Y C 0.812 176.731 175.900 0.030 0.000 1.119 151 Y CA 0.159 58.285 58.100 0.043 0.000 1.203 151 Y CB 0.356 38.845 38.460 0.048 0.000 1.026 151 Y HN 0.076 nan 8.280 nan 0.000 0.549 152 L N 1.897 123.214 121.223 0.157 0.000 2.528 152 L HA 0.518 4.858 4.340 0.000 0.000 0.267 152 L C -3.008 173.895 176.870 0.055 0.000 0.961 152 L CA -2.308 52.590 54.840 0.096 0.000 0.866 152 L CB 1.717 43.832 42.059 0.095 0.000 1.248 152 L HN -0.281 nan 8.230 nan 0.000 0.404 153 P HA 0.331 nan 4.420 nan 0.000 0.274 153 P C -2.660 174.653 177.300 0.022 0.000 1.231 153 P CA -0.961 62.152 63.100 0.021 0.000 0.790 153 P CB 0.108 31.817 31.700 0.016 0.000 0.951 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.016 0.000 0.800 154 P CB 0.000 31.707 31.700 0.012 0.000 0.726