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 2f0v_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTLKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM LENAKKLEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.683 176.600 0.138 0.000 0.988 6 K CA 0.000 56.336 56.287 0.082 0.000 0.838 6 K CB 0.000 32.538 32.500 0.063 0.000 1.064 7 L N 4.765 126.083 121.223 0.159 0.000 2.467 7 L HA 0.363 4.704 4.340 0.001 0.000 0.270 7 L C 0.428 177.461 176.870 0.273 0.000 1.205 7 L CA -0.357 54.624 54.840 0.236 0.000 0.828 7 L CB 0.276 42.463 42.059 0.213 0.000 1.101 7 L HN 0.739 nan 8.230 nan 0.000 0.479 8 H N 0.235 119.387 119.070 0.137 0.000 2.717 8 H HA 0.469 5.026 4.556 0.001 0.000 0.366 8 H C -1.407 173.990 175.328 0.115 0.000 1.132 8 H CA -1.203 54.907 56.048 0.103 0.000 1.180 8 H CB 1.154 30.976 29.762 0.100 0.000 1.678 8 H HN 0.463 nan 8.280 nan 0.000 0.537 9 K N 2.248 122.643 120.400 -0.007 0.000 2.174 9 K HA 0.307 4.628 4.320 0.001 0.000 0.275 9 K C -0.402 176.184 176.600 -0.023 0.000 1.015 9 K CA -0.415 55.828 56.287 -0.073 0.000 0.933 9 K CB 1.249 33.671 32.500 -0.130 0.000 1.025 9 K HN 0.640 nan 8.250 nan 0.000 0.463 10 E N 2.691 122.886 120.200 -0.008 0.000 2.288 10 E HA 0.309 4.660 4.350 0.001 0.000 0.268 10 E C -2.577 174.078 176.600 0.091 0.000 0.885 10 E CA -2.315 54.142 56.400 0.095 0.000 0.767 10 E CB 1.828 31.662 29.700 0.223 0.000 1.220 10 E HN 0.319 nan 8.360 nan 0.000 0.427 11 P HA 0.317 nan 4.420 nan 0.000 0.277 11 P C -1.223 176.132 177.300 0.092 0.000 1.240 11 P CA -0.241 62.895 63.100 0.060 0.000 0.798 11 P CB 1.184 32.908 31.700 0.040 0.000 0.979 12 A N 1.194 124.043 122.820 0.049 0.000 2.602 12 A HA 0.770 5.091 4.320 0.001 0.000 0.290 12 A C -1.084 176.508 177.584 0.013 0.000 1.114 12 A CA -0.436 51.631 52.037 0.051 0.000 0.683 12 A CB 1.095 20.082 19.000 -0.022 0.000 1.281 12 A HN 0.422 nan 8.150 nan 0.000 0.416 13 T N 1.109 115.674 114.554 0.019 0.000 2.881 13 T HA 0.489 4.840 4.350 0.001 0.000 0.290 13 T C -0.652 174.052 174.700 0.008 0.000 1.000 13 T CA -0.383 61.724 62.100 0.011 0.000 0.978 13 T CB 1.233 70.114 68.868 0.022 0.000 0.997 13 T HN 0.803 nan 8.240 nan 0.000 0.443 14 L N 3.882 125.103 121.223 -0.003 0.000 2.455 14 L HA 0.342 4.683 4.340 0.001 0.000 0.272 14 L C 0.443 177.323 176.870 0.015 0.000 1.174 14 L CA 0.566 55.404 54.840 -0.002 0.000 0.869 14 L CB -0.161 41.893 42.059 -0.010 0.000 1.130 14 L HN 0.766 nan 8.230 nan 0.000 0.474 15 I N 2.757 123.343 120.570 0.027 0.000 3.136 15 I HA 0.184 4.355 4.170 0.001 0.000 0.262 15 I C 0.403 176.536 176.117 0.027 0.000 1.132 15 I CA 0.051 61.371 61.300 0.034 0.000 1.450 15 I CB 0.113 38.144 38.000 0.051 0.000 1.315 15 I HN 0.555 nan 8.210 nan 0.000 0.460 16 K N 1.293 121.711 120.400 0.030 0.000 2.570 16 K HA 0.517 4.838 4.320 0.001 0.000 0.256 16 K C -1.661 174.955 176.600 0.026 0.000 0.939 16 K CA -0.554 55.748 56.287 0.025 0.000 0.833 16 K CB 2.019 34.536 32.500 0.028 0.000 1.318 16 K HN 0.032 nan 8.250 nan 0.000 0.433 17 A N 4.951 127.782 122.820 0.018 0.000 2.362 17 A HA 0.364 4.685 4.320 0.001 0.000 0.276 17 A C 0.710 178.308 177.584 0.023 0.000 1.153 17 A CA -0.339 51.710 52.037 0.020 0.000 0.813 17 A CB -0.049 18.959 19.000 0.014 0.000 1.081 17 A HN 0.788 nan 8.150 nan 0.000 0.507 18 I N 0.602 121.188 120.570 0.027 0.000 2.810 18 I HA 0.137 4.307 4.170 0.001 0.000 0.262 18 I C 0.580 176.710 176.117 0.021 0.000 1.131 18 I CA 0.787 62.101 61.300 0.023 0.000 1.453 18 I CB 0.165 38.179 38.000 0.024 0.000 1.161 18 I HN 0.884 nan 8.210 nan 0.000 0.444 19 D N -1.585 118.829 120.400 0.024 0.000 3.145 19 D HA 0.091 4.732 4.640 0.001 0.000 0.345 19 D C 0.987 177.305 176.300 0.030 0.000 1.391 19 D CA 0.137 54.151 54.000 0.024 0.000 0.930 19 D CB -0.005 40.805 40.800 0.017 0.000 1.451 19 D HN -0.094 nan 8.370 nan 0.000 0.555 20 G N -0.464 108.353 108.800 0.028 0.000 2.469 20 G HA2 -0.171 3.790 3.960 0.001 0.000 0.220 20 G HA3 -0.171 3.790 3.960 0.001 0.000 0.220 20 G C 0.671 175.590 174.900 0.032 0.000 1.136 20 G CA 1.932 47.053 45.100 0.034 0.000 0.759 20 G HN 0.764 nan 8.290 nan 0.000 0.562 21 D N -1.970 118.444 120.400 0.023 0.000 2.556 21 D HA 0.173 4.814 4.640 0.001 0.000 0.237 21 D C 0.133 176.452 176.300 0.031 0.000 1.296 21 D CA -0.174 53.840 54.000 0.023 0.000 0.807 21 D CB -0.059 40.750 40.800 0.015 0.000 1.084 21 D HN 0.043 nan 8.370 nan 0.000 0.510 22 T N 0.971 115.546 114.554 0.034 0.000 2.881 22 T HA 0.681 5.032 4.350 0.001 0.000 0.290 22 T C -0.405 174.327 174.700 0.053 0.000 1.000 22 T CA -0.720 61.407 62.100 0.046 0.000 0.978 22 T CB 1.681 70.565 68.868 0.028 0.000 0.997 22 T HN 0.185 nan 8.240 nan 0.000 0.443 23 L N 0.079 121.353 121.223 0.085 0.000 2.415 23 L HA 0.841 5.182 4.340 0.001 0.000 0.256 23 L C -0.857 176.089 176.870 0.125 0.000 1.010 23 L CA -1.435 53.452 54.840 0.078 0.000 0.826 23 L CB 1.908 43.994 42.059 0.045 0.000 1.405 23 L HN 0.276 nan 8.230 nan 0.000 0.410 24 K N 1.423 121.883 120.400 0.099 0.000 2.240 24 K HA 0.771 5.092 4.320 0.001 0.000 0.271 24 K C -1.394 175.274 176.600 0.114 0.000 1.018 24 K CA -0.115 56.247 56.287 0.125 0.000 0.874 24 K CB 1.003 33.554 32.500 0.085 0.000 1.098 24 K HN 0.576 nan 8.250 nan 0.000 0.458 25 L N 3.112 124.439 121.223 0.173 0.000 2.354 25 L HA 0.542 4.883 4.340 0.001 0.000 0.264 25 L C -0.548 176.430 176.870 0.181 0.000 1.008 25 L CA -1.468 53.440 54.840 0.113 0.000 0.819 25 L CB 1.762 43.800 42.059 -0.036 0.000 1.339 25 L HN 0.516 nan 8.230 nan 0.000 0.420 26 M N 2.943 122.622 119.600 0.132 0.000 2.135 26 M HA 0.237 4.718 4.480 0.001 0.000 0.345 26 M C -1.398 175.026 176.300 0.207 0.000 1.340 26 M CA -0.192 55.195 55.300 0.145 0.000 1.162 26 M CB -0.434 32.216 32.600 0.082 0.000 1.570 26 M HN 0.327 nan 8.290 nan 0.000 0.454 27 Y N 5.142 125.523 120.300 0.134 0.000 2.346 27 Y HA 0.393 4.944 4.550 0.002 0.000 0.332 27 Y C -0.239 175.750 175.900 0.149 0.000 0.985 27 Y CA -0.832 57.362 58.100 0.156 0.000 1.112 27 Y CB 1.021 39.660 38.460 0.298 0.000 1.170 27 Y HN 0.761 nan 8.280 nan 0.000 0.447 28 K N 4.992 125.098 120.400 -0.491 0.000 3.278 28 K HA -0.244 4.077 4.320 0.001 0.000 0.270 28 K C 0.893 177.416 176.600 -0.129 0.000 0.955 28 K CA 1.061 57.130 56.287 -0.365 0.000 0.723 28 K CB -1.858 30.322 32.500 -0.534 0.000 1.382 28 K HN 1.479 nan 8.250 nan 0.000 0.461 29 G N -0.750 108.020 108.800 -0.050 0.000 2.184 29 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 29 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 29 G C -0.085 174.834 174.900 0.031 0.000 0.975 29 G CA 0.629 45.727 45.100 -0.004 0.000 0.642 29 G HN 0.382 nan 8.290 nan 0.000 0.536 30 Q N 0.340 120.179 119.800 0.064 0.000 2.365 30 Q HA 0.491 4.832 4.340 0.001 0.000 0.269 30 Q C -2.659 173.428 176.000 0.145 0.000 1.061 30 Q CA -1.866 53.995 55.803 0.097 0.000 0.816 30 Q CB 3.002 31.802 28.738 0.104 0.000 1.325 30 Q HN 0.238 nan 8.270 nan 0.000 0.446 31 P HA 0.294 nan 4.420 nan 0.000 0.280 31 P C -0.752 176.641 177.300 0.156 0.000 1.244 31 P CA -0.005 63.177 63.100 0.138 0.000 0.784 31 P CB 0.826 32.583 31.700 0.095 0.000 0.913 32 M N 1.150 120.875 119.600 0.209 0.000 2.433 32 M HA 0.271 4.752 4.480 0.001 0.000 0.290 32 M C -0.275 176.134 176.300 0.181 0.000 1.173 32 M CA -0.434 54.966 55.300 0.167 0.000 0.905 32 M CB 2.779 35.488 32.600 0.182 0.000 1.692 32 M HN 0.113 nan 8.290 nan 0.000 0.462 33 T N 2.304 116.894 114.554 0.061 0.000 2.869 33 T HA 0.537 4.887 4.350 0.001 0.000 0.295 33 T C -1.018 173.675 174.700 -0.012 0.000 0.987 33 T CA 0.198 62.342 62.100 0.074 0.000 1.109 33 T CB 0.195 69.082 68.868 0.032 0.000 0.932 33 T HN 0.235 nan 8.240 nan 0.000 0.518 34 F N 1.759 121.710 119.950 0.001 0.000 2.532 34 F HA 0.626 5.154 4.527 0.001 0.000 0.321 34 F C 0.310 176.096 175.800 -0.023 0.000 1.089 34 F CA -1.192 56.793 58.000 -0.025 0.000 0.926 34 F CB 1.878 40.836 39.000 -0.071 0.000 1.168 34 F HN 0.288 nan 8.300 nan 0.000 0.459 35 R N 3.213 123.784 120.500 0.119 0.000 2.445 35 R HA 0.570 4.911 4.340 0.001 0.000 0.308 35 R C -1.643 174.691 176.300 0.058 0.000 0.961 35 R CA -0.449 55.694 56.100 0.070 0.000 0.862 35 R CB 0.747 31.072 30.300 0.043 0.000 1.144 35 R HN 0.718 nan 8.270 nan 0.000 0.447 36 L N 5.622 126.865 121.223 0.033 0.000 2.410 36 L HA 0.189 4.530 4.340 0.001 0.000 0.273 36 L C 0.323 177.173 176.870 -0.033 0.000 1.144 36 L CA -0.238 54.598 54.840 -0.006 0.000 0.863 36 L CB 0.376 42.435 42.059 0.000 0.000 1.140 36 L HN 0.541 nan 8.230 nan 0.000 0.463 37 L N 5.506 126.656 121.223 -0.122 0.000 2.490 37 L HA -0.035 4.306 4.340 0.001 0.000 0.274 37 L C 1.058 177.911 176.870 -0.028 0.000 1.201 37 L CA 0.227 54.972 54.840 -0.159 0.000 0.869 37 L CB 0.376 42.112 42.059 -0.540 0.000 1.123 37 L HN 0.698 nan 8.230 nan 0.000 0.484 38 L N 1.823 123.051 121.223 0.008 0.000 5.081 38 L HA -0.186 4.155 4.340 0.001 0.000 0.423 38 L C -0.213 176.675 176.870 0.030 0.000 1.019 38 L CA 0.438 55.300 54.840 0.037 0.000 1.223 38 L CB -1.880 40.251 42.059 0.121 0.000 1.940 38 L HN 0.566 nan 8.230 nan 0.000 0.675 39 V N -3.941 115.988 119.914 0.024 0.000 2.876 39 V HA 0.838 4.959 4.120 0.001 0.000 0.312 39 V C -0.675 175.427 176.094 0.013 0.000 1.085 39 V CA -0.678 61.632 62.300 0.016 0.000 0.945 39 V CB 2.762 34.589 31.823 0.008 0.000 1.017 39 V HN 0.065 nan 8.190 nan 0.000 0.428 40 D N 3.010 123.415 120.400 0.007 0.000 2.425 40 D HA 0.581 5.222 4.640 0.001 0.000 0.240 40 D C 0.259 176.542 176.300 -0.028 0.000 1.080 40 D CA 0.089 54.089 54.000 0.001 0.000 0.836 40 D CB 2.004 42.811 40.800 0.011 0.000 1.125 40 D HN 1.022 nan 8.370 nan 0.000 0.525 41 T N -0.459 114.078 114.554 -0.029 0.000 2.927 41 T HA 0.693 5.044 4.350 0.001 0.000 0.281 41 T C -2.485 172.184 174.700 -0.052 0.000 0.998 41 T CA -2.003 60.066 62.100 -0.051 0.000 1.019 41 T CB 1.367 70.214 68.868 -0.036 0.000 1.061 41 T HN -0.051 nan 8.240 nan 0.000 0.518 42 P HA 0.372 nan 4.420 nan 0.000 0.271 42 P C -0.394 176.869 177.300 -0.061 0.000 1.218 42 P CA -0.362 62.694 63.100 -0.073 0.000 0.780 42 P CB 0.408 32.077 31.700 -0.052 0.000 0.901 43 E N 0.544 120.685 120.200 -0.098 0.000 2.313 43 E HA 0.199 4.550 4.350 0.001 0.000 0.272 43 E C 0.726 177.299 176.600 -0.046 0.000 1.038 43 E CA -0.051 56.318 56.400 -0.052 0.000 0.863 43 E CB 0.545 30.238 29.700 -0.011 0.000 1.060 43 E HN 0.484 nan 8.360 nan 0.000 0.402 44 T N -0.032 114.518 114.554 -0.005 0.000 2.990 44 T HA 0.226 4.577 4.350 0.001 0.000 0.249 44 T C 0.577 175.291 174.700 0.024 0.000 1.039 44 T CA -0.011 62.090 62.100 0.000 0.000 1.036 44 T CB 0.165 69.034 68.868 0.002 0.000 0.994 44 T HN 0.232 nan 8.240 nan 0.000 0.489 45 K N 1.501 121.926 120.400 0.042 0.000 3.109 45 K HA 0.259 4.579 4.320 0.001 0.000 0.214 45 K C -0.387 176.270 176.600 0.094 0.000 1.196 45 K CA -0.337 55.979 56.287 0.048 0.000 1.115 45 K CB -0.002 32.512 32.500 0.022 0.000 1.103 45 K HN 0.516 nan 8.250 nan 0.000 0.467 46 H N 1.846 120.903 119.070 -0.022 0.000 2.819 46 H HA 0.025 4.582 4.556 0.001 0.000 0.303 46 H C -1.469 173.847 175.328 -0.020 0.000 1.058 46 H CA -1.749 54.285 56.048 -0.022 0.000 1.471 46 H CB 1.234 30.983 29.762 -0.020 0.000 1.480 46 H HN 0.171 nan 8.280 nan 0.000 0.517 47 P HA -0.167 nan 4.420 nan 0.000 0.218 47 P C 0.799 178.054 177.300 -0.075 0.000 1.149 47 P CA 1.169 64.219 63.100 -0.083 0.000 0.817 47 P CB 0.533 32.165 31.700 -0.113 0.000 0.785 48 K N 0.385 120.691 120.400 -0.158 0.000 1.984 48 K HA -0.074 4.247 4.320 0.001 0.000 0.219 48 K C 2.202 178.849 176.600 0.079 0.000 1.033 48 K CA 0.727 56.960 56.287 -0.090 0.000 0.983 48 K CB -0.895 31.429 32.500 -0.292 0.000 0.762 48 K HN -0.129 nan 8.250 nan 0.000 0.445 49 K N 0.988 121.579 120.400 0.318 0.000 2.103 49 K HA -0.043 4.278 4.320 0.001 0.000 0.204 49 K C 1.333 178.002 176.600 0.115 0.000 1.052 49 K CA 1.415 57.835 56.287 0.221 0.000 0.945 49 K CB -0.345 32.265 32.500 0.183 0.000 0.722 49 K HN 0.680 nan 8.250 nan 0.000 0.443 50 G N -0.112 108.780 108.800 0.155 0.000 2.742 50 G HA2 -0.278 3.683 3.960 0.001 0.000 0.255 50 G HA3 -0.278 3.683 3.960 0.001 0.000 0.255 50 G C -0.677 174.253 174.900 0.050 0.000 1.322 50 G CA -0.081 45.067 45.100 0.080 0.000 0.967 50 G HN 0.052 nan 8.290 nan 0.000 0.556 51 V N 3.427 123.342 119.914 0.001 0.000 2.353 51 V HA 0.409 4.530 4.120 0.001 0.000 0.264 51 V C 0.692 176.745 176.094 -0.068 0.000 1.049 51 V CA 0.057 62.339 62.300 -0.030 0.000 0.896 51 V CB 0.551 32.356 31.823 -0.029 0.000 1.025 51 V HN 0.616 nan 8.190 nan 0.000 0.475 52 E N 4.051 124.186 120.200 -0.109 0.000 2.369 52 E HA 0.310 4.661 4.350 0.001 0.000 0.255 52 E C -0.185 176.347 176.600 -0.114 0.000 1.172 52 E CA -0.929 55.388 56.400 -0.137 0.000 0.932 52 E CB 0.902 30.478 29.700 -0.208 0.000 1.040 52 E HN 0.282 nan 8.360 nan 0.000 0.454 53 K N 1.117 121.442 120.400 -0.126 0.000 2.383 53 K HA -0.015 4.306 4.320 0.001 0.000 0.286 53 K C -0.780 175.761 176.600 -0.098 0.000 1.051 53 K CA 0.399 56.567 56.287 -0.198 0.000 0.974 53 K CB -0.083 32.281 32.500 -0.227 0.000 0.968 53 K HN 0.584 nan 8.250 nan 0.000 0.475 54 Y N -0.203 120.040 120.300 -0.096 0.000 4.936 54 Y HA -0.286 4.265 4.550 0.001 0.000 0.266 54 Y C 1.410 177.256 175.900 -0.090 0.000 0.909 54 Y CA 1.009 59.050 58.100 -0.099 0.000 1.828 54 Y CB -2.039 36.338 38.460 -0.138 0.000 1.283 54 Y HN 0.820 nan 8.280 nan 0.000 0.511 55 G N 0.154 108.966 108.800 0.019 0.000 2.459 55 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 55 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 55 G C -0.503 174.403 174.900 0.010 0.000 1.183 55 G CA 1.660 46.757 45.100 -0.004 0.000 0.776 55 G HN 0.399 nan 8.290 nan 0.000 0.552 56 P HA 0.018 nan 4.420 nan 0.000 0.217 56 P C 1.460 178.785 177.300 0.041 0.000 1.150 56 P CA 1.194 64.302 63.100 0.013 0.000 0.832 56 P CB 0.098 31.795 31.700 -0.006 0.000 0.787 57 E N -0.102 120.134 120.200 0.060 0.000 2.058 57 E HA -0.150 4.201 4.350 0.001 0.000 0.194 57 E C 2.168 178.827 176.600 0.098 0.000 0.997 57 E CA 1.690 58.148 56.400 0.097 0.000 0.801 57 E CB -1.225 28.572 29.700 0.162 0.000 0.746 57 E HN 0.116 nan 8.360 nan 0.000 0.450 58 A N -0.054 122.802 122.820 0.060 0.000 1.969 58 A HA -0.157 4.164 4.320 0.001 0.000 0.218 58 A C 2.324 179.966 177.584 0.097 0.000 1.169 58 A CA 1.708 53.766 52.037 0.034 0.000 0.635 58 A CB -0.617 18.372 19.000 -0.018 0.000 0.810 58 A HN 0.212 nan 8.150 nan 0.000 0.445 59 S N -0.693 115.050 115.700 0.072 0.000 2.368 59 S HA 0.021 4.492 4.470 0.001 0.000 0.224 59 S C 2.196 176.845 174.600 0.082 0.000 1.029 59 S CA 1.265 59.504 58.200 0.065 0.000 0.988 59 S CB -0.339 62.884 63.200 0.039 0.000 0.838 59 S HN 0.758 nan 8.310 nan 0.000 0.462 60 A N 0.091 122.966 122.820 0.092 0.000 1.930 60 A HA 0.035 4.356 4.320 0.001 0.000 0.217 60 A C 1.884 179.531 177.584 0.105 0.000 1.175 60 A CA 1.149 53.233 52.037 0.079 0.000 0.627 60 A CB -0.816 18.227 19.000 0.071 0.000 0.815 60 A HN 0.604 nan 8.150 nan 0.000 0.443 61 F N 1.264 121.213 119.950 -0.002 0.000 2.075 61 F HA -0.150 4.378 4.527 0.002 0.000 0.297 61 F C 2.524 178.317 175.800 -0.012 0.000 1.113 61 F CA 2.336 60.332 58.000 -0.007 0.000 1.218 61 F CB -0.592 38.402 39.000 -0.009 0.000 0.984 61 F HN 0.199 nan 8.300 nan 0.000 0.472 62 T N 0.541 115.243 114.554 0.246 0.000 2.720 62 T HA -0.256 4.095 4.350 0.001 0.000 0.268 62 T C 1.991 176.694 174.700 0.004 0.000 1.037 62 T CA 1.782 63.952 62.100 0.118 0.000 1.144 62 T CB -0.356 68.578 68.868 0.110 0.000 0.864 62 T HN 0.256 nan 8.240 nan 0.000 0.444 63 K N 1.099 121.507 120.400 0.012 0.000 2.026 63 K HA -0.163 4.157 4.320 0.001 0.000 0.208 63 K C 2.148 178.720 176.600 -0.047 0.000 1.048 63 K CA 1.448 57.728 56.287 -0.011 0.000 0.929 63 K CB -0.026 32.477 32.500 0.005 0.000 0.713 63 K HN 0.235 nan 8.250 nan 0.000 0.439 64 K N 0.416 120.769 120.400 -0.078 0.000 2.025 64 K HA -0.118 4.203 4.320 0.001 0.000 0.207 64 K C 2.196 178.708 176.600 -0.147 0.000 1.049 64 K CA 1.751 57.973 56.287 -0.108 0.000 0.933 64 K CB -0.218 32.204 32.500 -0.129 0.000 0.714 64 K HN 0.194 nan 8.250 nan 0.000 0.438 65 M N 0.925 120.388 119.600 -0.228 0.000 2.108 65 M HA -0.176 4.305 4.480 0.001 0.000 0.261 65 M C 1.736 177.964 176.300 -0.120 0.000 1.066 65 M CA 1.643 56.808 55.300 -0.226 0.000 1.107 65 M CB 0.007 32.421 32.600 -0.311 0.000 1.356 65 M HN 0.106 nan 8.290 nan 0.000 0.406 66 L N -0.622 120.549 121.223 -0.086 0.000 2.131 66 L HA -0.117 4.224 4.340 0.001 0.000 0.206 66 L C 2.190 179.032 176.870 -0.047 0.000 1.087 66 L CA 1.124 55.930 54.840 -0.056 0.000 0.767 66 L CB -0.712 41.322 42.059 -0.041 0.000 0.917 66 L HN 0.328 nan 8.230 nan 0.000 0.441 67 E N 0.086 120.257 120.200 -0.047 0.000 2.274 67 E HA -0.114 4.237 4.350 0.001 0.000 0.194 67 E C 1.097 177.674 176.600 -0.037 0.000 0.996 67 E CA 0.510 56.889 56.400 -0.035 0.000 0.840 67 E CB 0.018 29.700 29.700 -0.030 0.000 0.772 67 E HN 0.441 nan 8.360 nan 0.000 0.491 68 N N 0.355 119.025 118.700 -0.050 0.000 2.280 68 N HA 0.089 4.829 4.740 0.001 0.000 0.192 68 N C -0.249 175.238 175.510 -0.039 0.000 1.109 68 N CA 0.054 53.076 53.050 -0.046 0.000 0.855 68 N CB 0.659 39.110 38.487 -0.060 0.000 0.974 68 N HN 0.000 nan 8.380 nan 0.000 0.482 69 A N 0.731 123.528 122.820 -0.037 0.000 2.340 69 A HA 0.237 4.557 4.320 0.001 0.000 0.268 69 A C 1.224 178.797 177.584 -0.017 0.000 1.100 69 A CA -0.341 51.680 52.037 -0.027 0.000 0.803 69 A CB 0.982 19.967 19.000 -0.025 0.000 1.043 69 A HN 0.041 nan 8.150 nan 0.000 0.488 70 K N 0.654 121.046 120.400 -0.012 0.000 2.062 70 K HA -0.035 4.286 4.320 0.001 0.000 0.205 70 K C -0.100 176.497 176.600 -0.005 0.000 1.051 70 K CA 1.176 57.458 56.287 -0.008 0.000 0.941 70 K CB -0.068 32.428 32.500 -0.006 0.000 0.719 70 K HN 0.623 nan 8.250 nan 0.000 0.440 71 K N 0.886 121.285 120.400 -0.002 0.000 2.482 71 K HA 0.414 4.734 4.320 0.001 0.000 0.251 71 K C -1.039 175.565 176.600 0.006 0.000 0.936 71 K CA -0.372 55.916 56.287 0.002 0.000 0.791 71 K CB 2.395 34.897 32.500 0.003 0.000 1.213 71 K HN -0.109 nan 8.250 nan 0.000 0.428 72 L N 2.382 123.605 121.223 0.001 0.000 2.334 72 L HA 0.497 4.838 4.340 0.001 0.000 0.276 72 L C -0.412 176.460 176.870 0.003 0.000 1.014 72 L CA -0.644 54.195 54.840 -0.002 0.000 0.815 72 L CB 1.758 43.798 42.059 -0.032 0.000 1.268 72 L HN 0.605 nan 8.230 nan 0.000 0.428 73 E N 1.533 121.748 120.200 0.026 0.000 2.340 73 E HA 0.514 4.865 4.350 0.001 0.000 0.273 73 E C -1.362 175.245 176.600 0.011 0.000 0.891 73 E CA -0.795 55.620 56.400 0.024 0.000 0.757 73 E CB 3.224 32.940 29.700 0.027 0.000 1.231 73 E HN 0.355 nan 8.360 nan 0.000 0.439 74 V N -0.789 119.073 119.914 -0.088 0.000 2.483 74 V HA 0.582 4.703 4.120 0.001 0.000 0.295 74 V C -0.363 175.634 176.094 -0.162 0.000 1.035 74 V CA -0.639 61.515 62.300 -0.243 0.000 0.896 74 V CB 1.633 33.086 31.823 -0.617 0.000 0.986 74 V HN 0.779 nan 8.190 nan 0.000 0.447 75 E N 3.300 123.455 120.200 -0.074 0.000 2.235 75 E HA 0.468 4.819 4.350 0.001 0.000 0.252 75 E C -1.466 175.151 176.600 0.028 0.000 0.886 75 E CA -0.675 55.771 56.400 0.075 0.000 0.767 75 E CB 1.065 31.029 29.700 0.440 0.000 1.205 75 E HN 0.679 nan 8.360 nan 0.000 0.421 76 F N 2.263 122.269 119.950 0.094 0.000 2.459 76 F HA 0.106 4.634 4.527 0.001 0.000 0.346 76 F C 1.356 177.239 175.800 0.139 0.000 1.128 76 F CA 0.127 58.172 58.000 0.076 0.000 1.268 76 F CB 0.503 39.535 39.000 0.054 0.000 1.161 76 F HN 0.481 nan 8.300 nan 0.000 0.583 77 D N 1.023 121.602 120.400 0.298 0.000 2.453 77 D HA 0.161 4.802 4.640 0.001 0.000 0.282 77 D C 0.919 177.337 176.300 0.196 0.000 1.222 77 D CA -0.115 54.034 54.000 0.248 0.000 1.079 77 D CB 0.767 41.668 40.800 0.167 0.000 1.128 77 D HN 0.431 nan 8.370 nan 0.000 0.568 78 K N -0.741 119.742 120.400 0.138 0.000 2.314 78 K HA 0.182 4.503 4.320 0.001 0.000 0.198 78 K C 1.118 177.764 176.600 0.076 0.000 1.045 78 K CA 0.078 56.427 56.287 0.103 0.000 0.988 78 K CB 0.364 32.911 32.500 0.079 0.000 0.783 78 K HN 0.302 nan 8.250 nan 0.000 0.484 79 G N 0.714 109.558 108.800 0.075 0.000 2.714 79 G HA2 0.072 4.033 3.960 0.001 0.000 0.197 79 G HA3 0.072 4.033 3.960 0.001 0.000 0.197 79 G C -0.749 174.172 174.900 0.034 0.000 1.449 79 G CA -0.533 44.598 45.100 0.053 0.000 1.065 79 G HN 0.072 nan 8.290 nan 0.000 0.575 80 Q N -0.018 119.795 119.800 0.022 0.000 2.315 80 Q HA 0.215 4.556 4.340 0.001 0.000 0.289 80 Q C 0.986 176.990 176.000 0.007 0.000 1.044 80 Q CA 0.337 56.139 55.803 -0.003 0.000 0.920 80 Q CB 0.626 29.360 28.738 -0.005 0.000 1.214 80 Q HN 0.372 nan 8.270 nan 0.000 0.392 81 R N 0.585 121.054 120.500 -0.051 0.000 2.334 81 R HA 0.115 4.456 4.340 0.001 0.000 0.212 81 R C 0.205 176.499 176.300 -0.010 0.000 0.897 81 R CA 0.370 56.436 56.100 -0.057 0.000 1.056 81 R CB -0.033 29.973 30.300 -0.491 0.000 1.046 81 R HN 0.783 nan 8.270 nan 0.000 0.513 82 T N -0.714 113.814 114.554 -0.043 0.000 2.906 82 T HA 0.428 4.779 4.350 0.001 0.000 0.295 82 T C -0.556 174.128 174.700 -0.026 0.000 1.061 82 T CA -1.036 61.035 62.100 -0.048 0.000 1.000 82 T CB 2.683 71.508 68.868 -0.071 0.000 1.103 82 T HN 0.016 nan 8.240 nan 0.000 0.486 83 D N 0.706 121.100 120.400 -0.010 0.000 2.506 83 D HA 0.250 4.891 4.640 0.001 0.000 0.272 83 D C 1.307 177.574 176.300 -0.054 0.000 1.214 83 D CA -0.997 53.002 54.000 -0.002 0.000 1.067 83 D CB 0.737 41.579 40.800 0.070 0.000 1.117 83 D HN 0.736 nan 8.370 nan 0.000 0.578 84 K N -1.214 119.101 120.400 -0.142 0.000 2.280 84 K HA -0.161 4.160 4.320 0.001 0.000 0.202 84 K C 1.079 177.464 176.600 -0.358 0.000 1.047 84 K CA 1.119 57.236 56.287 -0.283 0.000 0.942 84 K CB -0.556 31.699 32.500 -0.409 0.000 0.739 84 K HN 0.337 nan 8.250 nan 0.000 0.457 85 Y N 0.770 121.055 120.300 -0.025 0.000 2.490 85 Y HA 0.207 4.758 4.550 0.001 0.000 0.281 85 Y C 1.557 177.438 175.900 -0.031 0.000 1.174 85 Y CA 0.380 58.466 58.100 -0.023 0.000 1.295 85 Y CB 0.447 38.898 38.460 -0.016 0.000 1.062 85 Y HN 0.387 nan 8.280 nan 0.000 0.522 86 G N 0.500 109.328 108.800 0.046 0.000 2.157 86 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 86 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 86 G C 0.299 175.184 174.900 -0.026 0.000 0.979 86 G CA -0.388 44.715 45.100 0.005 0.000 0.650 86 G HN 0.320 nan 8.290 nan 0.000 0.529 87 R N 0.609 121.104 120.500 -0.008 0.000 2.308 87 R HA 0.495 4.835 4.340 0.001 0.000 0.305 87 R C 1.133 177.319 176.300 -0.191 0.000 1.053 87 R CA 0.074 56.117 56.100 -0.094 0.000 0.957 87 R CB 0.908 31.199 30.300 -0.016 0.000 1.022 87 R HN 0.289 nan 8.270 nan 0.000 0.461 88 G N 2.937 111.442 108.800 -0.491 0.000 2.432 88 G HA2 0.194 4.155 3.960 0.001 0.000 0.239 88 G HA3 0.194 4.155 3.960 0.001 0.000 0.239 88 G C -0.268 174.502 174.900 -0.216 0.000 1.291 88 G CA -0.459 44.296 45.100 -0.575 0.000 0.863 88 G HN 0.390 nan 8.290 nan 0.000 0.560 89 L N 1.788 123.040 121.223 0.048 0.000 2.316 89 L HA 0.691 5.032 4.340 0.001 0.000 0.280 89 L C 0.349 177.236 176.870 0.027 0.000 1.006 89 L CA -0.453 54.416 54.840 0.049 0.000 0.836 89 L CB 1.311 43.397 42.059 0.044 0.000 1.221 89 L HN 0.740 nan 8.230 nan 0.000 0.418 90 A N 2.358 125.122 122.820 -0.094 0.000 2.581 90 A HA 0.754 5.075 4.320 0.001 0.000 0.290 90 A C -1.988 175.386 177.584 -0.349 0.000 1.119 90 A CA -0.533 51.338 52.037 -0.276 0.000 0.670 90 A CB 1.054 19.833 19.000 -0.368 0.000 1.280 90 A HN 0.414 nan 8.150 nan 0.000 0.425 91 Y N 0.739 121.019 120.300 -0.034 0.000 2.327 91 Y HA 0.550 5.101 4.550 0.001 0.000 0.336 91 Y C 0.328 176.108 175.900 -0.200 0.000 1.035 91 Y CA -0.663 57.386 58.100 -0.086 0.000 1.165 91 Y CB 0.892 39.381 38.460 0.048 0.000 1.181 91 Y HN 0.323 nan 8.280 nan 0.000 0.494 92 I N 4.348 124.815 120.570 -0.171 0.000 2.412 92 I HA 0.246 4.417 4.170 0.001 0.000 0.296 92 I C -0.842 175.087 176.117 -0.313 0.000 0.987 92 I CA -1.441 59.748 61.300 -0.185 0.000 1.180 92 I CB 1.003 38.904 38.000 -0.166 0.000 1.340 92 I HN 0.530 nan 8.210 nan 0.000 0.455 93 Y N 3.513 123.785 120.300 -0.047 0.000 2.352 93 Y HA 0.620 5.171 4.550 0.002 0.000 0.339 93 Y C 0.396 176.271 175.900 -0.042 0.000 0.992 93 Y CA -0.867 57.213 58.100 -0.033 0.000 1.100 93 Y CB 1.986 40.428 38.460 -0.029 0.000 1.192 93 Y HN 0.626 nan 8.280 nan 0.000 0.458 94 A N 2.658 125.527 122.820 0.082 0.000 2.267 94 A HA 0.488 4.809 4.320 0.001 0.000 0.315 94 A C -0.435 177.176 177.584 0.045 0.000 1.297 94 A CA -0.715 51.342 52.037 0.033 0.000 0.865 94 A CB -0.003 18.986 19.000 -0.018 0.000 1.165 94 A HN 0.896 nan 8.150 nan 0.000 0.513 95 D N 2.139 122.562 120.400 0.039 0.000 2.686 95 D HA -0.214 4.427 4.640 0.001 0.000 0.235 95 D C 1.223 177.550 176.300 0.046 0.000 1.160 95 D CA 2.493 56.509 54.000 0.028 0.000 0.645 95 D CB -1.166 39.639 40.800 0.008 0.000 1.039 95 D HN 1.846 nan 8.370 nan 0.000 0.423 96 G N -0.989 107.859 108.800 0.081 0.000 2.179 96 G HA2 -0.380 3.581 3.960 0.001 0.000 0.260 96 G HA3 -0.380 3.581 3.960 0.001 0.000 0.260 96 G C 0.225 175.239 174.900 0.191 0.000 0.977 96 G CA 0.759 45.911 45.100 0.086 0.000 0.641 96 G HN 0.448 nan 8.290 nan 0.000 0.533 97 K N 0.296 120.799 120.400 0.172 0.000 2.185 97 K HA 0.660 4.981 4.320 0.001 0.000 0.269 97 K C 0.385 177.030 176.600 0.074 0.000 0.987 97 K CA -0.559 55.807 56.287 0.133 0.000 0.865 97 K CB 1.549 34.084 32.500 0.058 0.000 1.090 97 K HN 0.234 nan 8.250 nan 0.000 0.450 98 M N 4.751 124.329 119.600 -0.037 0.000 2.251 98 M HA -0.010 4.471 4.480 0.001 0.000 0.346 98 M C 0.452 176.633 176.300 -0.198 0.000 1.499 98 M CA -0.005 55.051 55.300 -0.407 0.000 1.128 98 M CB 0.591 32.900 32.600 -0.486 0.000 1.809 98 M HN 0.522 nan 8.290 nan 0.000 0.464 99 V N 4.863 124.665 119.914 -0.187 0.000 2.332 99 V HA -0.328 3.793 4.120 0.001 0.000 0.248 99 V C 1.648 177.726 176.094 -0.026 0.000 1.055 99 V CA 2.284 64.554 62.300 -0.050 0.000 1.038 99 V CB -1.080 30.716 31.823 -0.045 0.000 0.651 99 V HN 0.832 nan 8.190 nan 0.000 0.450 100 N N 0.184 118.840 118.700 -0.074 0.000 2.166 100 N HA -0.170 4.571 4.740 0.001 0.000 0.186 100 N C 1.862 177.338 175.510 -0.057 0.000 1.019 100 N CA 1.293 54.326 53.050 -0.028 0.000 0.856 100 N CB -0.396 38.114 38.487 0.040 0.000 0.993 100 N HN 0.513 nan 8.380 nan 0.000 0.426 101 E N 0.902 121.035 120.200 -0.112 0.000 2.107 101 E HA -0.014 4.337 4.350 0.001 0.000 0.191 101 E C 1.745 178.294 176.600 -0.085 0.000 0.982 101 E CA 0.794 57.096 56.400 -0.162 0.000 0.809 101 E CB -0.079 29.459 29.700 -0.269 0.000 0.756 101 E HN 0.304 nan 8.360 nan 0.000 0.459 102 A N 1.444 124.260 122.820 -0.007 0.000 1.908 102 A HA -0.173 4.148 4.320 0.001 0.000 0.218 102 A C 2.416 179.989 177.584 -0.019 0.000 1.181 102 A CA 1.332 53.424 52.037 0.092 0.000 0.627 102 A CB -0.782 18.376 19.000 0.263 0.000 0.818 102 A HN 0.295 nan 8.150 nan 0.000 0.445 103 L N -0.703 120.486 121.223 -0.056 0.000 2.012 103 L HA -0.185 4.156 4.340 0.001 0.000 0.210 103 L C 2.559 179.298 176.870 -0.218 0.000 1.073 103 L CA 1.302 55.989 54.840 -0.255 0.000 0.748 103 L CB -0.519 41.470 42.059 -0.117 0.000 0.891 103 L HN 0.263 nan 8.230 nan 0.000 0.431 104 V N -0.429 119.418 119.914 -0.113 0.000 2.358 104 V HA -0.252 3.869 4.120 0.001 0.000 0.246 104 V C 2.630 178.695 176.094 -0.048 0.000 1.047 104 V CA 1.697 63.962 62.300 -0.058 0.000 1.035 104 V CB -0.573 31.223 31.823 -0.045 0.000 0.658 104 V HN 0.397 nan 8.190 nan 0.000 0.452 105 R N 0.609 121.065 120.500 -0.074 0.000 2.127 105 R HA -0.125 4.216 4.340 0.001 0.000 0.238 105 R C 2.022 178.286 176.300 -0.060 0.000 1.134 105 R CA 1.457 57.526 56.100 -0.051 0.000 0.975 105 R CB -0.433 29.848 30.300 -0.032 0.000 0.865 105 R HN 0.458 nan 8.270 nan 0.000 0.447 106 Q N -0.516 119.196 119.800 -0.147 0.000 2.415 106 Q HA 0.171 4.512 4.340 0.001 0.000 0.206 106 Q C 0.553 176.440 176.000 -0.188 0.000 0.946 106 Q CA 0.763 56.449 55.803 -0.196 0.000 0.951 106 Q CB 0.489 28.970 28.738 -0.427 0.000 1.026 106 Q HN 0.600 nan 8.270 nan 0.000 0.510 107 G N 1.322 110.064 108.800 -0.097 0.000 2.198 107 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 107 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 107 G C 0.501 175.180 174.900 -0.369 0.000 1.025 107 G CA 0.359 45.390 45.100 -0.114 0.000 0.769 107 G HN 0.429 nan 8.290 nan 0.000 0.507 108 L N -0.623 120.398 121.223 -0.337 0.000 2.769 108 L HA 0.640 4.981 4.340 0.001 0.000 0.240 108 L C 1.081 177.800 176.870 -0.251 0.000 1.163 108 L CA 0.580 55.209 54.840 -0.353 0.000 0.962 108 L CB 0.149 41.964 42.059 -0.407 0.000 1.258 108 L HN 0.623 nan 8.230 nan 0.000 0.513 109 A N -0.261 122.435 122.820 -0.206 0.000 2.608 109 A HA 0.611 4.932 4.320 0.001 0.000 0.292 109 A C -1.232 176.320 177.584 -0.054 0.000 1.066 109 A CA -0.705 51.257 52.037 -0.126 0.000 0.676 109 A CB 1.509 20.458 19.000 -0.085 0.000 1.277 109 A HN -0.014 nan 8.150 nan 0.000 0.413 110 K N 0.545 120.934 120.400 -0.018 0.000 2.156 110 K HA 0.600 4.921 4.320 0.001 0.000 0.250 110 K C -0.638 176.003 176.600 0.068 0.000 0.955 110 K CA -0.780 55.564 56.287 0.095 0.000 0.855 110 K CB 2.070 34.622 32.500 0.087 0.000 1.101 110 K HN 0.444 nan 8.250 nan 0.000 0.434 111 V N 2.744 122.707 119.914 0.082 0.000 2.529 111 V HA 0.037 4.158 4.120 0.001 0.000 0.292 111 V C 0.733 176.842 176.094 0.025 0.000 1.028 111 V CA -0.206 62.114 62.300 0.033 0.000 1.074 111 V CB 0.658 32.488 31.823 0.011 0.000 0.958 111 V HN 0.921 nan 8.190 nan 0.000 0.481 112 A N 4.691 127.516 122.820 0.009 0.000 2.387 112 A HA 0.243 4.564 4.320 0.001 0.000 0.251 112 A C -0.260 177.301 177.584 -0.038 0.000 1.113 112 A CA -0.084 51.957 52.037 0.007 0.000 0.794 112 A CB -0.069 18.930 19.000 -0.001 0.000 1.069 112 A HN 0.776 nan 8.150 nan 0.000 0.506 113 Y N 0.148 120.347 120.300 -0.168 0.000 2.442 113 Y HA 0.354 4.905 4.550 0.001 0.000 0.330 113 Y C 0.177 175.702 175.900 -0.623 0.000 1.129 113 Y CA 0.432 58.342 58.100 -0.317 0.000 1.365 113 Y CB 0.565 38.858 38.460 -0.279 0.000 1.233 113 Y HN 0.389 nan 8.280 nan 0.000 0.529 114 V N 6.992 126.457 119.914 -0.749 0.000 2.509 114 V HA 0.099 4.220 4.120 0.001 0.000 0.284 114 V C -1.013 174.786 176.094 -0.492 0.000 1.047 114 V CA -0.733 61.269 62.300 -0.497 0.000 0.952 114 V CB 0.626 32.276 31.823 -0.289 0.000 0.988 114 V HN 0.515 nan 8.190 nan 0.000 0.469 115 Y N 3.424 123.753 120.300 0.048 0.000 2.575 115 Y HA 0.424 4.974 4.550 0.001 0.000 0.326 115 Y C 0.674 176.599 175.900 0.042 0.000 0.979 115 Y CA -1.487 56.652 58.100 0.065 0.000 1.286 115 Y CB 0.835 39.346 38.460 0.085 0.000 1.093 115 Y HN 0.583 nan 8.280 nan 0.000 0.501 116 K N 3.833 124.338 120.400 0.175 0.000 2.440 116 K HA 0.080 4.401 4.320 0.001 0.000 0.270 116 K C -1.843 174.822 176.600 0.109 0.000 0.980 116 K CA -1.155 55.198 56.287 0.110 0.000 0.953 116 K CB 0.387 32.933 32.500 0.077 0.000 0.925 116 K HN 0.302 nan 8.250 nan 0.000 0.497 117 P HA 0.077 nan 4.420 nan 0.000 0.254 117 P C -0.834 176.512 177.300 0.078 0.000 1.494 117 P CA -0.031 63.110 63.100 0.069 0.000 0.961 117 P CB 0.138 31.871 31.700 0.055 0.000 1.493 118 N N 2.474 121.231 118.700 0.094 0.000 3.124 118 N HA 0.043 4.784 4.740 0.001 0.000 0.284 118 N C 0.313 175.884 175.510 0.101 0.000 1.209 118 N CA 0.119 53.227 53.050 0.096 0.000 1.149 118 N CB -0.498 38.042 38.487 0.089 0.000 1.434 118 N HN 0.280 nan 8.380 nan 0.000 0.529 119 N N -2.319 116.439 118.700 0.098 0.000 2.193 119 N HA 0.025 4.765 4.740 0.001 0.000 0.236 119 N C 0.596 176.141 175.510 0.060 0.000 1.347 119 N CA -0.276 52.825 53.050 0.084 0.000 0.812 119 N CB -0.281 38.229 38.487 0.038 0.000 1.297 119 N HN -0.166 nan 8.380 nan 0.000 0.499 120 T N -0.214 114.356 114.554 0.025 0.000 2.699 120 T HA -0.139 4.212 4.350 0.001 0.000 0.268 120 T C 0.503 175.097 174.700 -0.176 0.000 1.036 120 T CA 1.462 63.489 62.100 -0.123 0.000 1.147 120 T CB -0.315 68.397 68.868 -0.259 0.000 0.862 120 T HN 0.429 nan 8.240 nan 0.000 0.446 121 H N 0.411 119.487 119.070 0.009 0.000 2.505 121 H HA 0.319 4.875 4.556 0.001 0.000 0.289 121 H C 1.820 177.167 175.328 0.031 0.000 1.052 121 H CA -0.228 55.786 56.048 -0.057 0.000 1.156 121 H CB -0.058 29.524 29.762 -0.300 0.000 1.507 121 H HN 0.524 nan 8.280 nan 0.000 0.548 122 E N 1.002 121.277 120.200 0.125 0.000 2.070 122 E HA -0.194 4.157 4.350 0.001 0.000 0.197 122 E C 1.621 178.256 176.600 0.058 0.000 1.004 122 E CA 0.981 57.427 56.400 0.076 0.000 0.805 122 E CB 0.406 30.124 29.700 0.031 0.000 0.744 122 E HN 0.348 nan 8.360 nan 0.000 0.451 123 Q N -0.423 119.418 119.800 0.069 0.000 2.079 123 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 123 Q C 2.162 178.223 176.000 0.101 0.000 0.974 123 Q CA 1.423 57.261 55.803 0.058 0.000 0.840 123 Q CB -0.415 28.351 28.738 0.048 0.000 0.898 123 Q HN 0.434 nan 8.270 nan 0.000 0.430 124 H N 1.128 120.208 119.070 0.016 0.000 2.289 124 H HA -0.101 4.456 4.556 0.002 0.000 0.296 124 H C 2.008 177.332 175.328 -0.008 0.000 1.091 124 H CA 1.749 57.796 56.048 -0.002 0.000 1.274 124 H CB -0.451 29.301 29.762 -0.015 0.000 1.364 124 H HN 0.126 nan 8.280 nan 0.000 0.490 125 L N -0.329 120.844 121.223 -0.085 0.000 2.083 125 L HA -0.136 4.205 4.340 0.001 0.000 0.209 125 L C 2.880 179.704 176.870 -0.077 0.000 1.083 125 L CA 1.433 56.180 54.840 -0.154 0.000 0.752 125 L CB -0.398 41.625 42.059 -0.061 0.000 0.899 125 L HN 0.224 nan 8.230 nan 0.000 0.433 126 R N -0.188 120.295 120.500 -0.030 0.000 2.120 126 R HA -0.135 4.206 4.340 0.001 0.000 0.234 126 R C 2.319 178.590 176.300 -0.048 0.000 1.123 126 R CA 0.882 56.959 56.100 -0.038 0.000 0.975 126 R CB -0.032 30.248 30.300 -0.032 0.000 0.866 126 R HN 0.099 nan 8.270 nan 0.000 0.446 127 K N 0.076 120.465 120.400 -0.018 0.000 2.057 127 K HA -0.010 4.311 4.320 0.001 0.000 0.207 127 K C 2.050 178.631 176.600 -0.032 0.000 1.049 127 K CA 1.377 57.659 56.287 -0.008 0.000 0.931 127 K CB -0.367 32.165 32.500 0.052 0.000 0.714 127 K HN -0.012 nan 8.250 nan 0.000 0.440 128 S N 0.661 116.329 115.700 -0.053 0.000 2.406 128 S HA -0.102 4.369 4.470 0.001 0.000 0.228 128 S C 1.855 176.412 174.600 -0.072 0.000 1.020 128 S CA 0.905 59.064 58.200 -0.068 0.000 0.965 128 S CB 0.012 63.136 63.200 -0.128 0.000 0.798 128 S HN 0.402 nan 8.310 nan 0.000 0.488 129 E N 1.150 121.303 120.200 -0.077 0.000 2.107 129 E HA -0.058 4.293 4.350 0.001 0.000 0.191 129 E C 2.095 178.557 176.600 -0.230 0.000 0.982 129 E CA 0.802 57.151 56.400 -0.086 0.000 0.809 129 E CB -0.167 29.504 29.700 -0.047 0.000 0.756 129 E HN 0.474 nan 8.360 nan 0.000 0.459 130 A N 0.688 123.392 122.820 -0.194 0.000 1.933 130 A HA -0.225 4.096 4.320 0.001 0.000 0.218 130 A C 2.086 179.550 177.584 -0.201 0.000 1.175 130 A CA 1.608 53.509 52.037 -0.227 0.000 0.628 130 A CB -0.442 18.468 19.000 -0.149 0.000 0.814 130 A HN 0.232 nan 8.150 nan 0.000 0.444 131 Q N -0.226 119.495 119.800 -0.133 0.000 2.049 131 Q HA 0.067 4.408 4.340 0.001 0.000 0.198 131 Q C 2.111 178.051 176.000 -0.099 0.000 0.971 131 Q CA 1.990 57.736 55.803 -0.095 0.000 0.833 131 Q CB -0.661 28.046 28.738 -0.052 0.000 0.896 131 Q HN 0.527 nan 8.270 nan 0.000 0.434 132 A N 0.705 123.472 122.820 -0.089 0.000 1.978 132 A HA -0.234 4.087 4.320 0.001 0.000 0.220 132 A C 1.899 179.431 177.584 -0.087 0.000 1.170 132 A CA 1.794 53.819 52.037 -0.021 0.000 0.636 132 A CB -0.444 18.611 19.000 0.092 0.000 0.810 132 A HN 0.382 nan 8.150 nan 0.000 0.448 133 K N -0.463 119.690 120.400 -0.413 0.000 2.062 133 K HA -0.090 4.231 4.320 0.001 0.000 0.205 133 K C 2.135 178.594 176.600 -0.234 0.000 1.051 133 K CA 1.085 57.030 56.287 -0.571 0.000 0.941 133 K CB -0.199 31.713 32.500 -0.980 0.000 0.719 133 K HN 0.362 nan 8.250 nan 0.000 0.440 134 K N 2.155 122.441 120.400 -0.190 0.000 2.103 134 K HA -0.184 4.137 4.320 0.001 0.000 0.207 134 K C 1.155 177.721 176.600 -0.056 0.000 1.048 134 K CA 1.610 57.834 56.287 -0.105 0.000 0.930 134 K CB 0.090 32.536 32.500 -0.090 0.000 0.716 134 K HN 0.243 nan 8.250 nan 0.000 0.444 135 E N 0.401 120.576 120.200 -0.042 0.000 2.489 135 E HA 0.007 4.358 4.350 0.001 0.000 0.193 135 E C -0.355 176.258 176.600 0.021 0.000 1.057 135 E CA -0.088 56.308 56.400 -0.008 0.000 0.866 135 E CB 0.166 29.863 29.700 -0.004 0.000 0.916 135 E HN 0.181 nan 8.360 nan 0.000 0.500 136 K N 0.691 121.116 120.400 0.042 0.000 3.071 136 K HA -0.193 4.128 4.320 0.001 0.000 0.265 136 K C -0.633 176.029 176.600 0.102 0.000 1.060 136 K CA 0.122 56.471 56.287 0.103 0.000 0.767 136 K CB -1.616 30.924 32.500 0.066 0.000 1.241 136 K HN 0.189 nan 8.250 nan 0.000 0.486 137 L N 0.930 122.218 121.223 0.108 0.000 2.397 137 L HA 0.127 4.468 4.340 0.001 0.000 0.271 137 L C 1.626 178.436 176.870 -0.100 0.000 1.148 137 L CA -0.378 54.473 54.840 0.019 0.000 0.825 137 L CB 0.474 42.536 42.059 0.005 0.000 1.117 137 L HN 0.304 nan 8.230 nan 0.000 0.456 138 N N 1.300 119.866 118.700 -0.223 0.000 1.537 138 N HA -0.359 4.382 4.740 0.001 0.000 0.143 138 N C 1.282 176.286 175.510 -0.843 0.000 0.407 138 N CA 2.262 54.930 53.050 -0.636 0.000 1.184 138 N CB -0.656 37.328 38.487 -0.839 0.000 1.383 138 N HN 0.516 nan 8.380 nan 0.000 0.425 139 I N 0.504 120.413 120.570 -1.102 0.000 2.145 139 I HA -0.231 3.940 4.170 0.001 0.000 0.244 139 I C 2.082 177.805 176.117 -0.657 0.000 1.075 139 I CA 1.444 62.189 61.300 -0.925 0.000 1.332 139 I CB -1.183 36.127 38.000 -1.150 0.000 1.033 139 I HN 0.453 nan 8.210 nan 0.000 0.410 140 W N 1.162 122.363 121.300 -0.165 0.000 3.377 140 W HA 0.083 4.743 4.660 0.001 0.000 0.277 140 W C 1.418 177.904 176.519 -0.055 0.000 1.311 140 W CA -0.128 57.164 57.345 -0.089 0.000 1.703 140 W CB -0.286 29.119 29.460 -0.091 0.000 1.095 140 W HN 0.101 nan 8.180 nan 0.000 0.715 141 S N 0.000 115.751 115.700 0.084 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.252 58.200 0.087 0.000 1.107 141 S CB 0.000 63.239 63.200 0.065 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517