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 1sty_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL GKSEAQAKKE 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 0.000 176.708 176.600 0.180 0.000 0.988 6 K CA 0.000 56.345 56.287 0.096 0.000 0.838 6 K CB 0.000 32.546 32.500 0.077 0.000 1.064 7 L N 4.061 125.389 121.223 0.175 0.000 2.436 7 L HA 0.364 4.692 4.340 -0.020 0.000 0.265 7 L C -0.043 176.989 176.870 0.271 0.000 1.168 7 L CA -0.476 54.506 54.840 0.237 0.000 0.815 7 L CB 0.432 42.596 42.059 0.176 0.000 1.109 7 L HN 0.304 nan 8.230 nan 0.000 0.462 8 H N 0.321 119.466 119.070 0.124 0.000 2.961 8 H HA 0.459 5.004 4.556 -0.019 0.000 0.371 8 H C -1.500 173.882 175.328 0.090 0.000 1.190 8 H CA -1.235 54.863 56.048 0.082 0.000 1.138 8 H CB 1.196 31.009 29.762 0.083 0.000 1.816 8 H HN 0.405 nan 8.280 nan 0.000 0.551 9 K N 1.572 121.953 120.400 -0.033 0.000 2.172 9 K HA 0.343 4.651 4.320 -0.020 0.000 0.276 9 K C -0.381 176.224 176.600 0.008 0.000 1.013 9 K CA -0.455 55.780 56.287 -0.087 0.000 0.913 9 K CB 1.524 33.916 32.500 -0.181 0.000 1.055 9 K HN 0.572 nan 8.250 nan 0.000 0.461 10 E N 3.343 123.559 120.200 0.026 0.000 2.238 10 E HA 0.284 4.622 4.350 -0.020 0.000 0.267 10 E C -2.467 174.201 176.600 0.112 0.000 0.887 10 E CA -2.301 54.182 56.400 0.139 0.000 0.769 10 E CB 1.836 31.711 29.700 0.291 0.000 1.187 10 E HN 0.351 nan 8.360 nan 0.000 0.416 11 P HA 0.174 nan 4.420 nan 0.000 0.272 11 P C -1.191 176.179 177.300 0.116 0.000 1.223 11 P CA -0.042 63.104 63.100 0.076 0.000 0.784 11 P CB 1.097 32.828 31.700 0.052 0.000 0.923 12 A N 1.711 124.569 122.820 0.064 0.000 2.602 12 A HA 0.733 5.041 4.320 -0.020 0.000 0.290 12 A C -0.964 176.635 177.584 0.025 0.000 1.114 12 A CA -0.461 51.620 52.037 0.072 0.000 0.683 12 A CB 1.138 20.136 19.000 -0.003 0.000 1.281 12 A HN 0.418 nan 8.150 nan 0.000 0.416 13 T N 1.177 115.751 114.554 0.033 0.000 2.824 13 T HA 0.493 4.831 4.350 -0.020 0.000 0.282 13 T C -0.513 174.197 174.700 0.016 0.000 0.993 13 T CA -0.328 61.785 62.100 0.021 0.000 0.967 13 T CB 1.143 70.029 68.868 0.030 0.000 0.960 13 T HN 0.784 nan 8.240 nan 0.000 0.441 14 L N 4.340 125.566 121.223 0.004 0.000 2.455 14 L HA 0.333 4.661 4.340 -0.020 0.000 0.272 14 L C 0.546 177.430 176.870 0.023 0.000 1.174 14 L CA 0.563 55.407 54.840 0.007 0.000 0.869 14 L CB -0.141 41.916 42.059 -0.003 0.000 1.130 14 L HN 0.745 nan 8.230 nan 0.000 0.474 15 I N 3.392 123.984 120.570 0.036 0.000 2.726 15 I HA 0.121 4.279 4.170 -0.020 0.000 0.243 15 I C 0.181 176.316 176.117 0.031 0.000 1.082 15 I CA 0.276 61.599 61.300 0.039 0.000 1.447 15 I CB -0.039 37.995 38.000 0.057 0.000 1.250 15 I HN 0.701 nan 8.210 nan 0.000 0.453 16 K N 0.578 120.998 120.400 0.034 0.000 2.578 16 K HA 0.668 4.976 4.320 -0.020 0.000 0.269 16 K C -1.404 175.213 176.600 0.029 0.000 0.941 16 K CA -0.819 55.484 56.287 0.026 0.000 0.847 16 K CB 1.719 34.234 32.500 0.025 0.000 1.397 16 K HN -0.040 nan 8.250 nan 0.000 0.422 17 A N 3.167 126.000 122.820 0.021 0.000 2.366 17 A HA 0.493 4.801 4.320 -0.020 0.000 0.272 17 A C 0.405 178.004 177.584 0.026 0.000 1.135 17 A CA -0.791 51.260 52.037 0.024 0.000 0.804 17 A CB -0.211 18.800 19.000 0.018 0.000 1.064 17 A HN 0.805 nan 8.150 nan 0.000 0.499 18 I N 0.368 120.956 120.570 0.029 0.000 2.899 18 I HA 0.136 4.294 4.170 -0.020 0.000 0.257 18 I C 0.731 176.862 176.117 0.023 0.000 1.115 18 I CA 0.721 62.035 61.300 0.023 0.000 1.451 18 I CB 0.153 38.165 38.000 0.021 0.000 1.251 18 I HN 0.881 nan 8.210 nan 0.000 0.456 19 D N -1.118 119.299 120.400 0.028 0.000 3.236 19 D HA 0.127 4.755 4.640 -0.020 0.000 0.325 19 D C 1.005 177.331 176.300 0.043 0.000 1.352 19 D CA 0.159 54.178 54.000 0.031 0.000 0.979 19 D CB 0.152 40.965 40.800 0.023 0.000 1.410 19 D HN -0.054 nan 8.370 nan 0.000 0.588 20 G N -0.676 108.151 108.800 0.046 0.000 2.408 20 G HA2 -0.103 3.845 3.960 -0.020 0.000 0.217 20 G HA3 -0.103 3.845 3.960 -0.020 0.000 0.217 20 G C 0.700 175.632 174.900 0.054 0.000 1.150 20 G CA 1.549 46.684 45.100 0.058 0.000 0.776 20 G HN 0.677 nan 8.290 nan 0.000 0.542 21 D N -1.520 118.905 120.400 0.043 0.000 2.469 21 D HA 0.163 4.791 4.640 -0.020 0.000 0.215 21 D C 0.229 176.553 176.300 0.041 0.000 1.154 21 D CA -0.098 53.927 54.000 0.043 0.000 0.832 21 D CB 0.099 40.927 40.800 0.047 0.000 1.008 21 D HN 0.013 nan 8.370 nan 0.000 0.506 22 T N 0.295 114.873 114.554 0.040 0.000 2.879 22 T HA 0.563 4.901 4.350 -0.020 0.000 0.290 22 T C -1.240 173.493 174.700 0.055 0.000 0.993 22 T CA -0.711 61.416 62.100 0.045 0.000 0.975 22 T CB 2.359 71.239 68.868 0.021 0.000 0.981 22 T HN -0.030 nan 8.240 nan 0.000 0.439 23 V N 3.393 123.358 119.914 0.085 0.000 2.925 23 V HA 0.588 4.696 4.120 -0.020 0.000 0.311 23 V C -1.367 174.804 176.094 0.128 0.000 1.104 23 V CA -0.947 61.400 62.300 0.078 0.000 0.954 23 V CB 2.165 34.015 31.823 0.045 0.000 1.022 23 V HN 0.768 nan 8.190 nan 0.000 0.427 24 K N 6.144 126.608 120.400 0.106 0.000 2.183 24 K HA 0.703 5.011 4.320 -0.020 0.000 0.274 24 K C -1.313 175.368 176.600 0.136 0.000 1.009 24 K CA -0.392 55.981 56.287 0.143 0.000 0.888 24 K CB 1.590 34.148 32.500 0.097 0.000 1.078 24 K HN 0.508 nan 8.250 nan 0.000 0.459 25 L N 2.283 123.635 121.223 0.215 0.000 2.371 25 L HA 0.502 4.830 4.340 -0.020 0.000 0.262 25 L C -0.707 176.294 176.870 0.218 0.000 1.006 25 L CA -1.297 53.630 54.840 0.145 0.000 0.818 25 L CB 1.876 43.921 42.059 -0.023 0.000 1.354 25 L HN 0.472 nan 8.230 nan 0.000 0.415 26 M N 2.501 122.195 119.600 0.158 0.000 2.084 26 M HA 0.312 4.780 4.480 -0.020 0.000 0.351 26 M C -1.459 174.982 176.300 0.235 0.000 1.240 26 M CA -0.055 55.346 55.300 0.169 0.000 1.083 26 M CB 0.303 32.960 32.600 0.096 0.000 1.593 26 M HN 0.364 nan 8.290 nan 0.000 0.463 27 Y N 4.598 124.996 120.300 0.164 0.000 2.326 27 Y HA 0.385 4.923 4.550 -0.019 0.000 0.329 27 Y C -0.145 175.850 175.900 0.159 0.000 0.973 27 Y CA -0.975 57.236 58.100 0.186 0.000 1.162 27 Y CB 0.980 39.662 38.460 0.370 0.000 1.147 27 Y HN 0.815 nan 8.280 nan 0.000 0.456 28 K N 4.978 125.122 120.400 -0.426 0.000 3.156 28 K HA -0.236 4.072 4.320 -0.020 0.000 0.266 28 K C 0.950 177.475 176.600 -0.126 0.000 0.966 28 K CA 1.114 57.199 56.287 -0.338 0.000 0.719 28 K CB -1.469 30.710 32.500 -0.534 0.000 1.333 28 K HN 1.379 nan 8.250 nan 0.000 0.468 29 G N -0.229 108.542 108.800 -0.048 0.000 2.205 29 G HA2 -0.387 3.561 3.960 -0.020 0.000 0.261 29 G HA3 -0.387 3.561 3.960 -0.020 0.000 0.261 29 G C -0.104 174.814 174.900 0.029 0.000 0.980 29 G CA 0.728 45.826 45.100 -0.004 0.000 0.632 29 G HN 0.475 nan 8.290 nan 0.000 0.533 30 Q N 1.678 121.512 119.800 0.057 0.000 2.325 30 Q HA 0.599 4.928 4.340 -0.020 0.000 0.262 30 Q C -2.419 173.668 176.000 0.145 0.000 0.968 30 Q CA -2.535 53.325 55.803 0.095 0.000 0.877 30 Q CB 1.905 30.707 28.738 0.107 0.000 1.253 30 Q HN 0.241 nan 8.270 nan 0.000 0.448 31 P HA 0.039 nan 4.420 nan 0.000 0.267 31 P C -1.008 176.376 177.300 0.139 0.000 1.209 31 P CA 0.462 63.639 63.100 0.128 0.000 0.763 31 P CB 0.549 32.300 31.700 0.085 0.000 0.816 32 M N 1.499 121.211 119.600 0.187 0.000 2.520 32 M HA 0.262 4.730 4.480 -0.020 0.000 0.283 32 M C -0.282 176.104 176.300 0.143 0.000 1.237 32 M CA -0.451 54.923 55.300 0.124 0.000 0.885 32 M CB 2.846 35.502 32.600 0.093 0.000 1.727 32 M HN 0.077 nan 8.290 nan 0.000 0.468 33 T N 1.978 116.545 114.554 0.022 0.000 2.806 33 T HA 0.591 4.929 4.350 -0.020 0.000 0.290 33 T C -1.046 173.618 174.700 -0.060 0.000 0.966 33 T CA -0.004 62.126 62.100 0.051 0.000 1.060 33 T CB 0.248 69.123 68.868 0.011 0.000 0.927 33 T HN 0.223 nan 8.240 nan 0.000 0.485 34 F N 1.956 121.905 119.950 -0.002 0.000 2.508 34 F HA 0.665 5.180 4.527 -0.021 0.000 0.325 34 F C 0.381 176.163 175.800 -0.031 0.000 1.090 34 F CA -1.167 56.816 58.000 -0.028 0.000 0.945 34 F CB 1.763 40.722 39.000 -0.069 0.000 1.156 34 F HN 0.277 nan 8.300 nan 0.000 0.463 35 R N 3.167 123.731 120.500 0.106 0.000 2.437 35 R HA 0.543 4.871 4.340 -0.020 0.000 0.310 35 R C -1.652 174.678 176.300 0.049 0.000 0.955 35 R CA -0.527 55.605 56.100 0.054 0.000 0.851 35 R CB 0.769 31.073 30.300 0.006 0.000 1.161 35 R HN 0.716 nan 8.270 nan 0.000 0.446 36 L N 5.678 126.924 121.223 0.038 0.000 2.462 36 L HA 0.152 4.480 4.340 -0.020 0.000 0.272 36 L C 0.344 177.210 176.870 -0.006 0.000 1.166 36 L CA -0.095 54.751 54.840 0.010 0.000 0.880 36 L CB 0.212 42.286 42.059 0.026 0.000 1.142 36 L HN 0.532 nan 8.230 nan 0.000 0.473 37 L N 5.329 126.488 121.223 -0.106 0.000 2.483 37 L HA -0.025 4.303 4.340 -0.020 0.000 0.276 37 L C 1.129 178.024 176.870 0.041 0.000 1.213 37 L CA 0.020 54.788 54.840 -0.121 0.000 0.843 37 L CB 0.334 42.091 42.059 -0.503 0.000 1.107 37 L HN 0.670 nan 8.230 nan 0.000 0.487 38 L N 1.323 122.606 121.223 0.100 0.000 4.625 38 L HA -0.215 4.113 4.340 -0.020 0.000 0.428 38 L C -0.180 176.757 176.870 0.112 0.000 1.129 38 L CA 0.390 55.308 54.840 0.130 0.000 0.978 38 L CB -2.037 40.140 42.059 0.196 0.000 2.043 38 L HN 0.575 nan 8.230 nan 0.000 0.847 39 V N -4.694 115.294 119.914 0.123 0.000 3.102 39 V HA 0.939 5.047 4.120 -0.020 0.000 0.312 39 V C -0.911 175.265 176.094 0.137 0.000 1.135 39 V CA -0.597 61.759 62.300 0.092 0.000 1.022 39 V CB 2.790 34.651 31.823 0.062 0.000 1.056 39 V HN 0.108 nan 8.190 nan 0.000 0.436 40 D N 1.377 121.826 120.400 0.081 0.000 2.736 40 D HA 0.586 5.214 4.640 -0.020 0.000 0.243 40 D C -0.154 176.163 176.300 0.028 0.000 1.304 40 D CA 0.174 54.236 54.000 0.104 0.000 0.934 40 D CB 1.967 42.828 40.800 0.102 0.000 1.382 40 D HN 1.137 nan 8.370 nan 0.000 0.571 41 T N 1.298 115.870 114.554 0.030 0.000 2.899 41 T HA 0.665 5.003 4.350 -0.020 0.000 0.284 41 T C -2.344 172.358 174.700 0.005 0.000 1.004 41 T CA -1.750 60.348 62.100 -0.003 0.000 1.043 41 T CB 1.265 70.137 68.868 0.008 0.000 1.013 41 T HN 0.101 nan 8.240 nan 0.000 0.518 42 P HA 0.230 nan 4.420 nan 0.000 0.269 42 P C -0.272 177.036 177.300 0.014 0.000 1.215 42 P CA -0.262 62.839 63.100 0.002 0.000 0.780 42 P CB 0.324 32.030 31.700 0.010 0.000 0.898 43 E N 0.720 120.929 120.200 0.014 0.000 2.360 43 E HA 0.162 4.500 4.350 -0.020 0.000 0.269 43 E C 0.549 177.160 176.600 0.018 0.000 1.022 43 E CA 0.336 56.749 56.400 0.022 0.000 0.887 43 E CB 0.127 29.845 29.700 0.030 0.000 0.990 43 E HN 0.503 nan 8.360 nan 0.000 0.426 44 T N 0.704 115.270 114.554 0.021 0.000 3.016 44 T HA 0.260 4.598 4.350 -0.020 0.000 0.271 44 T C 0.802 175.511 174.700 0.014 0.000 0.968 44 T CA -0.408 61.700 62.100 0.012 0.000 0.891 44 T CB 0.211 69.084 68.868 0.009 0.000 1.149 44 T HN 0.235 nan 8.240 nan 0.000 0.524 45 K N 0.335 120.751 120.400 0.026 0.000 2.344 45 K HA 0.208 4.516 4.320 -0.020 0.000 0.200 45 K C 0.488 177.098 176.600 0.018 0.000 1.132 45 K CA 0.074 56.370 56.287 0.014 0.000 0.935 45 K CB -0.256 32.249 32.500 0.007 0.000 1.089 45 K HN 0.427 nan 8.250 nan 0.000 0.496 46 H N 3.259 122.313 119.070 -0.026 0.000 2.767 46 H HA 0.086 4.629 4.556 -0.021 0.000 0.316 46 H C -1.905 173.414 175.328 -0.015 0.000 1.059 46 H CA -1.502 54.531 56.048 -0.025 0.000 1.461 46 H CB 1.681 31.426 29.762 -0.028 0.000 1.475 46 H HN -0.183 nan 8.280 nan 0.000 0.531 47 P HA -0.154 nan 4.420 nan 0.000 0.215 47 P C 0.247 177.602 177.300 0.090 0.000 1.157 47 P CA 1.331 64.406 63.100 -0.041 0.000 0.874 47 P CB 0.268 31.901 31.700 -0.111 0.000 0.790 48 K N 0.107 120.653 120.400 0.243 0.000 2.220 48 K HA 0.078 4.386 4.320 -0.020 0.000 0.283 48 K C 0.296 177.016 176.600 0.200 0.000 1.098 48 K CA 0.468 56.875 56.287 0.201 0.000 0.928 48 K CB -0.458 32.158 32.500 0.194 0.000 1.214 48 K HN -0.030 nan 8.250 nan 0.000 0.442 49 K N 1.433 121.896 120.400 0.105 0.000 1.137 49 K HA -0.077 4.231 4.320 -0.020 0.000 0.142 49 K C 0.325 176.951 176.600 0.043 0.000 2.397 49 K CA 0.427 56.749 56.287 0.058 0.000 1.113 49 K CB -1.280 31.252 32.500 0.054 0.000 2.675 49 K HN 0.845 nan 8.250 nan 0.000 0.317 50 G N 0.842 109.674 108.800 0.053 0.000 2.698 50 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.233 50 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.233 50 G C -0.485 174.424 174.900 0.015 0.000 1.352 50 G CA -0.321 44.794 45.100 0.024 0.000 0.879 50 G HN 0.289 nan 8.290 nan 0.000 0.567 51 V N 1.927 121.840 119.914 -0.002 0.000 2.387 51 V HA 0.284 4.392 4.120 -0.020 0.000 0.260 51 V C 0.912 176.991 176.094 -0.024 0.000 1.054 51 V CA 0.266 62.559 62.300 -0.012 0.000 0.967 51 V CB 0.604 32.413 31.823 -0.022 0.000 1.036 51 V HN 0.610 nan 8.190 nan 0.000 0.481 52 E N 3.546 123.735 120.200 -0.019 0.000 2.349 52 E HA 0.251 4.589 4.350 -0.020 0.000 0.262 52 E C 0.019 176.584 176.600 -0.058 0.000 1.088 52 E CA -0.716 55.667 56.400 -0.029 0.000 0.899 52 E CB 1.282 30.974 29.700 -0.013 0.000 1.044 52 E HN 0.480 nan 8.360 nan 0.000 0.420 53 K N 1.318 121.665 120.400 -0.089 0.000 2.448 53 K HA -0.091 4.217 4.320 -0.020 0.000 0.278 53 K C -0.683 175.825 176.600 -0.152 0.000 1.009 53 K CA 0.333 56.487 56.287 -0.221 0.000 0.995 53 K CB 0.138 32.485 32.500 -0.255 0.000 0.917 53 K HN 0.547 nan 8.250 nan 0.000 0.481 54 Y N -0.087 120.172 120.300 -0.069 0.000 4.929 54 Y HA -0.285 4.260 4.550 -0.008 0.000 0.253 54 Y C 1.348 177.209 175.900 -0.065 0.000 0.946 54 Y CA 1.011 59.063 58.100 -0.079 0.000 1.905 54 Y CB -2.087 36.296 38.460 -0.128 0.000 1.400 54 Y HN 0.926 nan 8.280 nan 0.000 0.531 55 G N -0.023 108.793 108.800 0.027 0.000 2.459 55 G HA2 -0.189 3.760 3.960 -0.020 0.000 0.217 55 G HA3 -0.189 3.760 3.960 -0.020 0.000 0.217 55 G C -0.474 174.440 174.900 0.023 0.000 1.183 55 G CA 1.613 46.725 45.100 0.020 0.000 0.776 55 G HN 0.397 nan 8.290 nan 0.000 0.552 56 P HA -0.047 nan 4.420 nan 0.000 0.215 56 P C 1.500 178.826 177.300 0.043 0.000 1.153 56 P CA 1.381 64.490 63.100 0.015 0.000 0.853 56 P CB 0.068 31.763 31.700 -0.009 0.000 0.788 57 E N -0.442 119.793 120.200 0.059 0.000 2.072 57 E HA -0.106 4.232 4.350 -0.020 0.000 0.191 57 E C 2.146 178.816 176.600 0.117 0.000 0.985 57 E CA 1.503 57.963 56.400 0.100 0.000 0.801 57 E CB -1.326 28.463 29.700 0.148 0.000 0.750 57 E HN 0.121 nan 8.360 nan 0.000 0.452 58 A N 0.476 123.346 122.820 0.083 0.000 1.877 58 A HA -0.188 4.120 4.320 -0.020 0.000 0.216 58 A C 2.362 180.016 177.584 0.117 0.000 1.186 58 A CA 1.884 53.960 52.037 0.066 0.000 0.620 58 A CB -0.755 18.255 19.000 0.016 0.000 0.822 58 A HN 0.211 nan 8.150 nan 0.000 0.443 59 S N 0.078 115.827 115.700 0.083 0.000 2.359 59 S HA -0.125 4.333 4.470 -0.020 0.000 0.224 59 S C 2.326 176.980 174.600 0.089 0.000 1.035 59 S CA 1.398 59.643 58.200 0.075 0.000 1.018 59 S CB -0.588 62.641 63.200 0.047 0.000 0.876 59 S HN 0.826 nan 8.310 nan 0.000 0.448 60 A N 0.874 123.750 122.820 0.094 0.000 1.908 60 A HA -0.097 4.211 4.320 -0.020 0.000 0.218 60 A C 1.910 179.559 177.584 0.109 0.000 1.181 60 A CA 1.518 53.606 52.037 0.085 0.000 0.627 60 A CB -0.899 18.149 19.000 0.080 0.000 0.818 60 A HN 0.482 nan 8.150 nan 0.000 0.445 61 F N 1.213 121.169 119.950 0.009 0.000 2.069 61 F HA -0.184 4.332 4.527 -0.018 0.000 0.298 61 F C 2.601 178.401 175.800 0.000 0.000 1.113 61 F CA 2.457 60.461 58.000 0.005 0.000 1.214 61 F CB -0.618 38.385 39.000 0.006 0.000 0.978 61 F HN 0.216 nan 8.300 nan 0.000 0.474 62 T N 0.463 115.173 114.554 0.259 0.000 2.746 62 T HA -0.250 4.088 4.350 -0.020 0.000 0.267 62 T C 2.005 176.713 174.700 0.014 0.000 1.039 62 T CA 1.709 63.885 62.100 0.127 0.000 1.142 62 T CB -0.369 68.575 68.868 0.126 0.000 0.866 62 T HN 0.238 nan 8.240 nan 0.000 0.444 63 K N 0.741 121.152 120.400 0.018 0.000 2.032 63 K HA -0.190 4.118 4.320 -0.020 0.000 0.209 63 K C 2.280 178.854 176.600 -0.044 0.000 1.048 63 K CA 1.388 57.671 56.287 -0.006 0.000 0.927 63 K CB -0.036 32.469 32.500 0.007 0.000 0.712 63 K HN -0.012 nan 8.250 nan 0.000 0.441 64 K N 0.797 121.151 120.400 -0.077 0.000 2.032 64 K HA -0.118 4.191 4.320 -0.020 0.000 0.209 64 K C 2.021 178.532 176.600 -0.148 0.000 1.048 64 K CA 1.765 57.983 56.287 -0.116 0.000 0.927 64 K CB -0.295 32.111 32.500 -0.157 0.000 0.712 64 K HN 0.230 nan 8.250 nan 0.000 0.441 65 M N 0.150 119.620 119.600 -0.217 0.000 2.080 65 M HA -0.178 4.290 4.480 -0.020 0.000 0.260 65 M C 1.803 178.043 176.300 -0.101 0.000 1.068 65 M CA 1.914 57.094 55.300 -0.200 0.000 1.109 65 M CB -0.012 32.438 32.600 -0.251 0.000 1.342 65 M HN 0.064 nan 8.290 nan 0.000 0.405 66 V N -2.832 117.040 119.914 -0.069 0.000 2.591 66 V HA -0.093 4.015 4.120 -0.020 0.000 0.249 66 V C 1.624 177.696 176.094 -0.036 0.000 1.053 66 V CA 1.637 63.911 62.300 -0.044 0.000 1.068 66 V CB -1.132 30.672 31.823 -0.031 0.000 0.689 66 V HN 0.495 nan 8.190 nan 0.000 0.462 67 E N 1.210 121.387 120.200 -0.038 0.000 2.152 67 E HA -0.099 4.239 4.350 -0.020 0.000 0.192 67 E C 1.537 178.118 176.600 -0.032 0.000 0.983 67 E CA 1.436 57.819 56.400 -0.029 0.000 0.818 67 E CB -0.199 29.485 29.700 -0.026 0.000 0.758 67 E HN 0.744 nan 8.360 nan 0.000 0.467 68 N N 0.187 118.861 118.700 -0.044 0.000 2.322 68 N HA 0.103 4.831 4.740 -0.020 0.000 0.194 68 N C -0.388 175.101 175.510 -0.034 0.000 1.126 68 N CA -0.253 52.773 53.050 -0.040 0.000 0.845 68 N CB 0.713 39.169 38.487 -0.052 0.000 0.976 68 N HN 0.008 nan 8.380 nan 0.000 0.475 69 A N 0.724 123.525 122.820 -0.032 0.000 2.371 69 A HA 0.185 4.493 4.320 -0.020 0.000 0.257 69 A C 0.973 178.548 177.584 -0.014 0.000 1.089 69 A CA -0.289 51.734 52.037 -0.022 0.000 0.794 69 A CB 0.649 19.637 19.000 -0.020 0.000 1.029 69 A HN 0.182 nan 8.150 nan 0.000 0.488 70 K N 0.573 120.968 120.400 -0.009 0.000 2.076 70 K HA -0.013 4.295 4.320 -0.020 0.000 0.204 70 K C -0.059 176.539 176.600 -0.002 0.000 1.051 70 K CA 1.134 57.417 56.287 -0.006 0.000 0.949 70 K CB -0.012 32.485 32.500 -0.004 0.000 0.726 70 K HN 0.595 nan 8.250 nan 0.000 0.443 71 K N 1.053 121.453 120.400 0.000 0.000 2.471 71 K HA 0.340 4.648 4.320 -0.020 0.000 0.252 71 K C -1.111 175.493 176.600 0.007 0.000 0.938 71 K CA -0.498 55.792 56.287 0.004 0.000 0.796 71 K CB 2.118 34.621 32.500 0.005 0.000 1.161 71 K HN -0.127 nan 8.250 nan 0.000 0.425 72 I N 2.772 123.343 120.570 0.002 0.000 2.412 72 I HA 0.326 4.484 4.170 -0.020 0.000 0.296 72 I C -0.061 176.057 176.117 0.000 0.000 0.987 72 I CA -0.460 60.837 61.300 -0.005 0.000 1.180 72 I CB 1.602 39.582 38.000 -0.033 0.000 1.340 72 I HN 0.648 nan 8.210 nan 0.000 0.455 73 E N 4.293 124.508 120.200 0.025 0.000 2.293 73 E HA 0.586 4.924 4.350 -0.020 0.000 0.270 73 E C -1.094 175.511 176.600 0.008 0.000 0.879 73 E CA -0.777 55.637 56.400 0.022 0.000 0.756 73 E CB 3.227 32.940 29.700 0.021 0.000 1.208 73 E HN 0.425 nan 8.360 nan 0.000 0.428 74 V N -0.727 119.123 119.914 -0.107 0.000 2.667 74 V HA 0.612 4.720 4.120 -0.020 0.000 0.308 74 V C -0.463 175.517 176.094 -0.190 0.000 1.048 74 V CA -0.688 61.450 62.300 -0.271 0.000 0.928 74 V CB 1.749 33.150 31.823 -0.703 0.000 1.004 74 V HN 0.799 nan 8.190 nan 0.000 0.444 75 E N 2.991 123.125 120.200 -0.111 0.000 2.279 75 E HA 0.464 4.803 4.350 -0.020 0.000 0.252 75 E C -1.462 175.117 176.600 -0.036 0.000 0.894 75 E CA -0.656 55.745 56.400 0.002 0.000 0.785 75 E CB 1.155 31.053 29.700 0.329 0.000 1.237 75 E HN 0.655 nan 8.360 nan 0.000 0.418 76 F N 2.082 122.057 119.950 0.043 0.000 2.444 76 F HA 0.119 4.634 4.527 -0.019 0.000 0.331 76 F C 1.417 177.289 175.800 0.121 0.000 1.167 76 F CA 0.208 58.235 58.000 0.046 0.000 1.262 76 F CB 0.436 39.449 39.000 0.023 0.000 1.196 76 F HN 0.497 nan 8.300 nan 0.000 0.583 77 D N 0.344 120.917 120.400 0.290 0.000 2.496 77 D HA 0.192 4.821 4.640 -0.020 0.000 0.283 77 D C 0.782 177.204 176.300 0.203 0.000 1.214 77 D CA -0.195 53.963 54.000 0.262 0.000 1.089 77 D CB 0.804 41.728 40.800 0.205 0.000 1.141 77 D HN 0.409 nan 8.370 nan 0.000 0.580 78 K N -0.675 119.816 120.400 0.151 0.000 2.400 78 K HA 0.198 4.506 4.320 -0.020 0.000 0.194 78 K C 1.014 177.664 176.600 0.083 0.000 1.033 78 K CA -0.007 56.348 56.287 0.112 0.000 1.021 78 K CB 0.661 33.215 32.500 0.090 0.000 0.808 78 K HN 0.274 nan 8.250 nan 0.000 0.505 79 G N 0.630 109.478 108.800 0.080 0.000 3.194 79 G HA2 0.092 4.040 3.960 -0.020 0.000 0.160 79 G HA3 0.092 4.040 3.960 -0.020 0.000 0.160 79 G C -0.838 174.080 174.900 0.030 0.000 1.267 79 G CA -0.536 44.594 45.100 0.051 0.000 0.962 79 G HN 0.052 nan 8.290 nan 0.000 0.612 80 Q N -0.085 119.722 119.800 0.013 0.000 2.283 80 Q HA 0.156 4.485 4.340 -0.020 0.000 0.301 80 Q C 1.048 177.047 176.000 -0.002 0.000 1.063 80 Q CA 0.491 56.284 55.803 -0.016 0.000 0.952 80 Q CB 1.043 29.761 28.738 -0.034 0.000 1.166 80 Q HN 0.382 nan 8.270 nan 0.000 0.381 81 R N 0.483 120.950 120.500 -0.056 0.000 2.312 81 R HA 0.054 4.382 4.340 -0.020 0.000 0.205 81 R C 0.226 176.513 176.300 -0.021 0.000 0.904 81 R CA 0.610 56.676 56.100 -0.056 0.000 1.052 81 R CB 0.581 30.644 30.300 -0.395 0.000 1.014 81 R HN 0.692 nan 8.270 nan 0.000 0.503 82 T N -1.419 113.099 114.554 -0.060 0.000 2.906 82 T HA 0.307 4.645 4.350 -0.020 0.000 0.295 82 T C -0.653 174.004 174.700 -0.072 0.000 1.075 82 T CA -1.197 60.858 62.100 -0.075 0.000 1.005 82 T CB 2.309 71.120 68.868 -0.096 0.000 1.136 82 T HN -0.025 nan 8.240 nan 0.000 0.498 83 D N 0.404 120.764 120.400 -0.067 0.000 2.511 83 D HA 0.236 4.864 4.640 -0.020 0.000 0.276 83 D C 1.346 177.566 176.300 -0.133 0.000 1.220 83 D CA -0.940 53.007 54.000 -0.089 0.000 1.077 83 D CB 0.644 41.419 40.800 -0.041 0.000 1.126 83 D HN 0.758 nan 8.370 nan 0.000 0.583 84 K N -1.132 119.125 120.400 -0.238 0.000 2.283 84 K HA -0.156 4.152 4.320 -0.020 0.000 0.202 84 K C 1.063 177.418 176.600 -0.408 0.000 1.048 84 K CA 1.045 57.118 56.287 -0.357 0.000 0.948 84 K CB -0.564 31.641 32.500 -0.492 0.000 0.742 84 K HN 0.350 nan 8.250 nan 0.000 0.458 85 Y N 0.903 121.158 120.300 -0.075 0.000 2.471 85 Y HA 0.225 4.764 4.550 -0.019 0.000 0.286 85 Y C 1.479 177.341 175.900 -0.063 0.000 1.188 85 Y CA 0.285 58.349 58.100 -0.060 0.000 1.286 85 Y CB 0.370 38.796 38.460 -0.057 0.000 1.072 85 Y HN 0.387 nan 8.280 nan 0.000 0.517 86 G N 0.618 109.423 108.800 0.008 0.000 2.159 86 G HA2 -0.301 3.647 3.960 -0.020 0.000 0.256 86 G HA3 -0.301 3.647 3.960 -0.020 0.000 0.256 86 G C 0.288 175.156 174.900 -0.053 0.000 0.977 86 G CA -0.375 44.710 45.100 -0.025 0.000 0.652 86 G HN 0.344 nan 8.290 nan 0.000 0.531 87 R N 0.570 121.047 120.500 -0.038 0.000 2.340 87 R HA 0.486 4.814 4.340 -0.020 0.000 0.300 87 R C 1.109 177.286 176.300 -0.205 0.000 1.069 87 R CA 0.090 56.122 56.100 -0.113 0.000 0.984 87 R CB 0.899 31.173 30.300 -0.043 0.000 1.003 87 R HN 0.287 nan 8.270 nan 0.000 0.459 88 G N 3.229 111.740 108.800 -0.483 0.000 2.380 88 G HA2 0.166 4.114 3.960 -0.020 0.000 0.242 88 G HA3 0.166 4.114 3.960 -0.020 0.000 0.242 88 G C -0.179 174.602 174.900 -0.197 0.000 1.298 88 G CA -0.491 44.280 45.100 -0.547 0.000 0.878 88 G HN 0.403 nan 8.290 nan 0.000 0.542 89 L N 2.076 123.319 121.223 0.034 0.000 2.276 89 L HA 0.647 4.975 4.340 -0.020 0.000 0.286 89 L C 0.465 177.355 176.870 0.033 0.000 1.024 89 L CA -0.379 54.486 54.840 0.042 0.000 0.826 89 L CB 1.116 43.195 42.059 0.033 0.000 1.211 89 L HN 0.692 nan 8.230 nan 0.000 0.422 90 A N 2.687 125.459 122.820 -0.079 0.000 2.602 90 A HA 0.741 5.049 4.320 -0.020 0.000 0.290 90 A C -1.822 175.560 177.584 -0.337 0.000 1.114 90 A CA -0.530 51.339 52.037 -0.280 0.000 0.683 90 A CB 1.051 19.811 19.000 -0.401 0.000 1.281 90 A HN 0.419 nan 8.150 nan 0.000 0.416 91 Y N 0.218 120.489 120.300 -0.049 0.000 2.316 91 Y HA 0.584 5.121 4.550 -0.021 0.000 0.331 91 Y C 0.304 176.072 175.900 -0.222 0.000 1.083 91 Y CA -0.106 57.931 58.100 -0.105 0.000 1.206 91 Y CB 0.880 39.346 38.460 0.010 0.000 1.195 91 Y HN 0.399 nan 8.280 nan 0.000 0.497 92 I N 4.043 124.498 120.570 -0.192 0.000 2.441 92 I HA 0.308 4.466 4.170 -0.020 0.000 0.295 92 I C -1.168 174.755 176.117 -0.323 0.000 0.994 92 I CA -0.998 60.185 61.300 -0.195 0.000 1.144 92 I CB 1.377 39.275 38.000 -0.170 0.000 1.314 92 I HN 0.482 nan 8.210 nan 0.000 0.445 93 Y N 4.073 124.339 120.300 -0.057 0.000 2.364 93 Y HA 0.639 5.178 4.550 -0.018 0.000 0.340 93 Y C 0.204 176.078 175.900 -0.045 0.000 0.975 93 Y CA -0.853 57.224 58.100 -0.039 0.000 1.089 93 Y CB 2.028 40.465 38.460 -0.039 0.000 1.192 93 Y HN 0.543 nan 8.280 nan 0.000 0.454 94 A N 2.639 125.508 122.820 0.082 0.000 2.293 94 A HA 0.505 4.813 4.320 -0.020 0.000 0.312 94 A C -0.494 177.118 177.584 0.046 0.000 1.309 94 A CA -0.715 51.342 52.037 0.034 0.000 0.839 94 A CB 0.026 19.020 19.000 -0.011 0.000 1.155 94 A HN 0.893 nan 8.150 nan 0.000 0.501 95 D N 2.148 122.572 120.400 0.040 0.000 2.686 95 D HA -0.213 4.415 4.640 -0.020 0.000 0.235 95 D C 1.247 177.575 176.300 0.047 0.000 1.160 95 D CA 2.470 56.488 54.000 0.030 0.000 0.645 95 D CB -1.160 39.646 40.800 0.011 0.000 1.039 95 D HN 1.851 nan 8.370 nan 0.000 0.423 96 G N -0.573 108.277 108.800 0.082 0.000 2.184 96 G HA2 -0.390 3.558 3.960 -0.020 0.000 0.264 96 G HA3 -0.390 3.558 3.960 -0.020 0.000 0.264 96 G C 0.333 175.355 174.900 0.204 0.000 0.975 96 G CA 0.837 45.995 45.100 0.096 0.000 0.642 96 G HN 0.488 nan 8.290 nan 0.000 0.536 97 K N 0.338 120.837 120.400 0.165 0.000 2.211 97 K HA 0.570 4.878 4.320 -0.020 0.000 0.275 97 K C 0.550 177.186 176.600 0.060 0.000 1.024 97 K CA -0.603 55.757 56.287 0.121 0.000 0.887 97 K CB 1.283 33.818 32.500 0.058 0.000 1.084 97 K HN 0.242 nan 8.250 nan 0.000 0.463 98 M N 4.413 123.971 119.600 -0.071 0.000 2.227 98 M HA -0.027 4.441 4.480 -0.020 0.000 0.349 98 M C 0.688 176.892 176.300 -0.161 0.000 1.443 98 M CA -0.005 55.046 55.300 -0.415 0.000 1.110 98 M CB 0.795 33.099 32.600 -0.492 0.000 1.773 98 M HN 0.531 nan 8.290 nan 0.000 0.463 99 V N 4.891 124.718 119.914 -0.146 0.000 2.343 99 V HA -0.296 3.812 4.120 -0.020 0.000 0.247 99 V C 1.638 177.739 176.094 0.013 0.000 1.051 99 V CA 2.198 64.492 62.300 -0.011 0.000 1.036 99 V CB -0.973 30.841 31.823 -0.015 0.000 0.654 99 V HN 0.842 nan 8.190 nan 0.000 0.451 100 N N 0.318 118.999 118.700 -0.032 0.000 2.094 100 N HA -0.209 4.519 4.740 -0.020 0.000 0.191 100 N C 1.891 177.404 175.510 0.005 0.000 1.023 100 N CA 1.616 54.674 53.050 0.014 0.000 0.857 100 N CB -0.360 38.173 38.487 0.077 0.000 1.013 100 N HN 0.536 nan 8.380 nan 0.000 0.426 101 E N 0.758 120.947 120.200 -0.018 0.000 2.046 101 E HA -0.052 4.286 4.350 -0.020 0.000 0.190 101 E C 1.829 178.430 176.600 0.002 0.000 0.982 101 E CA 0.964 57.353 56.400 -0.018 0.000 0.800 101 E CB -0.132 29.582 29.700 0.022 0.000 0.756 101 E HN 0.312 nan 8.360 nan 0.000 0.449 102 A N 1.557 124.407 122.820 0.051 0.000 1.908 102 A HA -0.176 4.133 4.320 -0.020 0.000 0.218 102 A C 2.431 180.013 177.584 -0.004 0.000 1.181 102 A CA 1.424 53.533 52.037 0.120 0.000 0.627 102 A CB -0.819 18.353 19.000 0.287 0.000 0.818 102 A HN 0.305 nan 8.150 nan 0.000 0.445 103 L N -0.706 120.488 121.223 -0.048 0.000 2.012 103 L HA -0.187 4.142 4.340 -0.020 0.000 0.210 103 L C 2.558 179.311 176.870 -0.195 0.000 1.073 103 L CA 1.305 55.997 54.840 -0.247 0.000 0.748 103 L CB -0.544 41.452 42.059 -0.105 0.000 0.891 103 L HN 0.261 nan 8.230 nan 0.000 0.431 104 V N -0.345 119.516 119.914 -0.087 0.000 2.358 104 V HA -0.260 3.848 4.120 -0.020 0.000 0.246 104 V C 2.646 178.721 176.094 -0.033 0.000 1.047 104 V CA 1.767 64.044 62.300 -0.039 0.000 1.035 104 V CB -0.578 31.230 31.823 -0.026 0.000 0.658 104 V HN 0.408 nan 8.190 nan 0.000 0.452 105 R N 0.493 120.961 120.500 -0.054 0.000 2.120 105 R HA -0.118 4.210 4.340 -0.020 0.000 0.234 105 R C 2.064 178.333 176.300 -0.051 0.000 1.123 105 R CA 1.437 57.515 56.100 -0.036 0.000 0.975 105 R CB -0.473 29.821 30.300 -0.011 0.000 0.866 105 R HN 0.428 nan 8.270 nan 0.000 0.446 106 Q N -0.429 119.286 119.800 -0.141 0.000 2.444 106 Q HA 0.160 4.488 4.340 -0.020 0.000 0.206 106 Q C 0.619 176.504 176.000 -0.192 0.000 0.948 106 Q CA 0.893 56.576 55.803 -0.201 0.000 0.946 106 Q CB 0.306 28.771 28.738 -0.455 0.000 1.027 106 Q HN 0.603 nan 8.270 nan 0.000 0.513 107 G N 1.190 109.917 108.800 -0.122 0.000 2.198 107 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.260 107 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.260 107 G C 0.508 175.171 174.900 -0.394 0.000 1.025 107 G CA 0.431 45.435 45.100 -0.161 0.000 0.769 107 G HN 0.419 nan 8.290 nan 0.000 0.507 108 L N -0.821 120.201 121.223 -0.336 0.000 2.693 108 L HA 0.621 4.949 4.340 -0.020 0.000 0.235 108 L C 1.187 177.922 176.870 -0.225 0.000 1.127 108 L CA 0.683 55.332 54.840 -0.318 0.000 0.914 108 L CB 0.242 42.079 42.059 -0.370 0.000 1.193 108 L HN 0.600 nan 8.230 nan 0.000 0.502 109 A N -0.049 122.652 122.820 -0.199 0.000 2.594 109 A HA 0.661 4.969 4.320 -0.020 0.000 0.295 109 A C -1.152 176.387 177.584 -0.074 0.000 1.071 109 A CA -0.659 51.306 52.037 -0.120 0.000 0.685 109 A CB 1.502 20.465 19.000 -0.061 0.000 1.285 109 A HN 0.003 nan 8.150 nan 0.000 0.405 110 K N 0.485 120.856 120.400 -0.048 0.000 2.118 110 K HA 0.612 4.920 4.320 -0.020 0.000 0.254 110 K C -0.718 175.905 176.600 0.038 0.000 0.961 110 K CA -0.766 55.550 56.287 0.049 0.000 0.876 110 K CB 2.119 34.623 32.500 0.007 0.000 1.077 110 K HN 0.397 nan 8.250 nan 0.000 0.440 111 V N 2.177 122.125 119.914 0.057 0.000 2.521 111 V HA 0.410 4.518 4.120 -0.020 0.000 0.286 111 V C -0.011 176.060 176.094 -0.038 0.000 1.034 111 V CA 0.192 62.503 62.300 0.018 0.000 1.045 111 V CB 0.573 32.403 31.823 0.011 0.000 0.974 111 V HN 0.945 nan 8.190 nan 0.000 0.480 112 A N 3.824 126.601 122.820 -0.072 0.000 2.599 112 A HA 0.723 5.031 4.320 -0.020 0.000 0.290 112 A C -0.932 176.538 177.584 -0.190 0.000 1.101 112 A CA -0.730 51.160 52.037 -0.246 0.000 0.674 112 A CB 0.607 19.363 19.000 -0.407 0.000 1.277 112 A HN 0.923 nan 8.150 nan 0.000 0.419 113 Y N -1.771 118.415 120.300 -0.190 0.000 3.168 113 Y HA -0.165 4.373 4.550 -0.020 0.000 0.207 113 Y C 0.300 175.851 175.900 -0.582 0.000 1.280 113 Y CA 0.447 58.292 58.100 -0.425 0.000 1.235 113 Y CB -2.270 36.135 38.460 -0.091 0.000 1.370 113 Y HN 0.494 nan 8.280 nan 0.000 0.537 114 V N 1.367 121.049 119.914 -0.387 0.000 2.387 114 V HA 0.127 4.235 4.120 -0.020 0.000 0.260 114 V C 0.023 175.926 176.094 -0.318 0.000 1.054 114 V CA -0.286 61.881 62.300 -0.221 0.000 0.967 114 V CB -0.289 31.471 31.823 -0.106 0.000 1.036 114 V HN 0.206 nan 8.190 nan 0.000 0.481 115 Y N 3.532 123.885 120.300 0.088 0.000 2.328 115 Y HA 0.463 5.002 4.550 -0.020 0.000 0.333 115 Y C 0.575 176.509 175.900 0.056 0.000 0.958 115 Y CA -1.170 56.971 58.100 0.067 0.000 1.167 115 Y CB 1.236 39.733 38.460 0.061 0.000 1.151 115 Y HN 0.484 nan 8.280 nan 0.000 0.470 116 K N 4.647 125.150 120.400 0.172 0.000 2.355 116 K HA 0.112 4.420 4.320 -0.020 0.000 0.270 116 K C -1.537 175.131 176.600 0.114 0.000 1.003 116 K CA -1.207 55.151 56.287 0.118 0.000 0.957 116 K CB 0.467 33.018 32.500 0.084 0.000 0.939 116 K HN 0.414 nan 8.250 nan 0.000 0.482 117 P HA 0.038 nan 4.420 nan 0.000 0.257 117 P C -0.767 176.593 177.300 0.099 0.000 1.325 117 P CA 0.233 63.382 63.100 0.082 0.000 0.850 117 P CB 0.304 32.043 31.700 0.064 0.000 1.324 118 N N 2.607 121.380 118.700 0.121 0.000 3.303 118 N HA 0.025 4.753 4.740 -0.020 0.000 0.304 118 N C 0.389 175.992 175.510 0.155 0.000 1.302 118 N CA 0.106 53.237 53.050 0.134 0.000 1.213 118 N CB -0.566 37.995 38.487 0.123 0.000 1.481 118 N HN 0.325 nan 8.380 nan 0.000 0.546 119 N N -1.721 117.065 118.700 0.144 0.000 2.387 119 N HA 0.050 4.779 4.740 -0.020 0.000 0.259 119 N C 0.424 176.001 175.510 0.111 0.000 1.369 119 N CA -0.263 52.872 53.050 0.141 0.000 0.867 119 N CB -0.189 38.352 38.487 0.091 0.000 1.341 119 N HN -0.194 nan 8.380 nan 0.000 0.495 120 T N -0.148 114.453 114.554 0.078 0.000 2.788 120 T HA -0.093 4.245 4.350 -0.020 0.000 0.268 120 T C 0.680 175.254 174.700 -0.210 0.000 1.044 120 T CA 1.251 63.282 62.100 -0.115 0.000 1.139 120 T CB -0.228 68.497 68.868 -0.238 0.000 0.867 120 T HN 0.423 nan 8.240 nan 0.000 0.454 121 H N 0.449 119.537 119.070 0.031 0.000 2.517 121 H HA 0.281 4.825 4.556 -0.020 0.000 0.282 121 H C 1.922 177.290 175.328 0.067 0.000 1.023 121 H CA -0.056 55.976 56.048 -0.026 0.000 1.169 121 H CB 0.049 29.647 29.762 -0.274 0.000 1.454 121 H HN 0.550 nan 8.280 nan 0.000 0.556 122 E N 1.260 121.553 120.200 0.156 0.000 2.077 122 E HA -0.206 4.132 4.350 -0.020 0.000 0.193 122 E C 1.940 178.584 176.600 0.073 0.000 0.989 122 E CA 0.891 57.356 56.400 0.109 0.000 0.800 122 E CB 0.286 30.033 29.700 0.078 0.000 0.746 122 E HN 0.444 nan 8.360 nan 0.000 0.452 123 Q N -0.546 119.301 119.800 0.078 0.000 2.046 123 Q HA -0.239 4.089 4.340 -0.020 0.000 0.200 123 Q C 2.178 178.225 176.000 0.078 0.000 0.975 123 Q CA 1.829 57.669 55.803 0.061 0.000 0.836 123 Q CB -0.187 28.587 28.738 0.060 0.000 0.896 123 Q HN 0.404 nan 8.270 nan 0.000 0.428 124 H N 0.417 119.509 119.070 0.037 0.000 2.353 124 H HA -0.056 4.489 4.556 -0.019 0.000 0.300 124 H C 1.455 176.790 175.328 0.012 0.000 1.090 124 H CA 1.530 57.591 56.048 0.021 0.000 1.327 124 H CB -0.359 29.419 29.762 0.026 0.000 1.383 124 H HN 0.222 nan 8.280 nan 0.000 0.508 125 L N 0.795 121.884 121.223 -0.223 0.000 2.786 125 L HA -0.012 4.316 4.340 -0.020 0.000 0.250 125 L C 2.328 179.104 176.870 -0.156 0.000 1.151 125 L CA 0.460 55.147 54.840 -0.256 0.000 0.910 125 L CB -0.928 41.092 42.059 -0.065 0.000 1.082 125 L HN 0.609 nan 8.230 nan 0.000 0.433 126 G N 0.949 109.710 108.800 -0.064 0.000 4.453 126 G HA2 -0.459 3.489 3.960 -0.020 0.000 0.254 126 G HA3 -0.459 3.489 3.960 -0.020 0.000 0.254 126 G C 1.569 176.435 174.900 -0.057 0.000 1.103 126 G CA 2.043 47.112 45.100 -0.052 0.000 0.765 126 G HN 0.517 nan 8.290 nan 0.000 0.838 127 K N -1.111 119.244 120.400 -0.075 0.000 2.267 127 K HA 0.206 4.514 4.320 -0.020 0.000 0.213 127 K C 2.846 179.380 176.600 -0.111 0.000 1.060 127 K CA 0.791 57.043 56.287 -0.058 0.000 0.935 127 K CB -0.072 32.454 32.500 0.043 0.000 1.096 127 K HN 0.249 nan 8.250 nan 0.000 0.468 128 S N 1.244 116.818 115.700 -0.211 0.000 2.345 128 S HA -0.135 4.323 4.470 -0.020 0.000 0.220 128 S C 1.826 176.362 174.600 -0.107 0.000 1.031 128 S CA 1.368 59.472 58.200 -0.161 0.000 0.996 128 S CB -0.257 62.806 63.200 -0.229 0.000 0.882 128 S HN 0.381 nan 8.310 nan 0.000 0.445 129 E N 1.195 121.330 120.200 -0.110 0.000 2.072 129 E HA -0.065 4.273 4.350 -0.020 0.000 0.190 129 E C 2.203 178.680 176.600 -0.205 0.000 0.982 129 E CA 0.763 57.111 56.400 -0.088 0.000 0.803 129 E CB -0.227 29.439 29.700 -0.057 0.000 0.755 129 E HN 0.446 nan 8.360 nan 0.000 0.453 130 A N 0.890 123.597 122.820 -0.189 0.000 1.917 130 A HA -0.288 4.020 4.320 -0.020 0.000 0.219 130 A C 2.122 179.597 177.584 -0.182 0.000 1.182 130 A CA 1.942 53.856 52.037 -0.204 0.000 0.633 130 A CB -0.655 18.262 19.000 -0.139 0.000 0.819 130 A HN 0.254 nan 8.150 nan 0.000 0.448 131 Q N -0.428 119.297 119.800 -0.124 0.000 2.079 131 Q HA -0.001 4.327 4.340 -0.020 0.000 0.200 131 Q C 2.120 178.068 176.000 -0.086 0.000 0.974 131 Q CA 2.060 57.810 55.803 -0.088 0.000 0.840 131 Q CB -0.636 28.070 28.738 -0.053 0.000 0.898 131 Q HN 0.579 nan 8.270 nan 0.000 0.430 132 A N 0.375 123.149 122.820 -0.077 0.000 1.933 132 A HA -0.220 4.088 4.320 -0.020 0.000 0.218 132 A C 1.976 179.511 177.584 -0.082 0.000 1.175 132 A CA 1.695 53.733 52.037 0.002 0.000 0.628 132 A CB -0.438 18.649 19.000 0.144 0.000 0.814 132 A HN 0.358 nan 8.150 nan 0.000 0.444 133 K N -0.189 119.950 120.400 -0.434 0.000 2.009 133 K HA -0.173 4.135 4.320 -0.020 0.000 0.210 133 K C 2.110 178.563 176.600 -0.244 0.000 1.049 133 K CA 1.882 57.809 56.287 -0.601 0.000 0.929 133 K CB -0.218 31.830 32.500 -0.752 0.000 0.714 133 K HN 0.416 nan 8.250 nan 0.000 0.440 134 K N 1.020 121.310 120.400 -0.183 0.000 2.074 134 K HA -0.182 4.126 4.320 -0.020 0.000 0.209 134 K C 1.752 178.316 176.600 -0.058 0.000 1.048 134 K CA 1.661 57.885 56.287 -0.105 0.000 0.926 134 K CB -0.012 32.437 32.500 -0.086 0.000 0.713 134 K HN 0.233 nan 8.250 nan 0.000 0.444 135 E N 0.611 120.786 120.200 -0.042 0.000 2.502 135 E HA -0.023 4.315 4.350 -0.020 0.000 0.194 135 E C -0.453 176.155 176.600 0.014 0.000 1.062 135 E CA 0.025 56.419 56.400 -0.010 0.000 0.867 135 E CB 0.320 30.018 29.700 -0.003 0.000 0.888 135 E HN 0.058 nan 8.360 nan 0.000 0.510 136 K N 0.353 120.771 120.400 0.029 0.000 3.150 136 K HA -0.199 4.109 4.320 -0.020 0.000 0.267 136 K C -0.656 175.998 176.600 0.091 0.000 1.028 136 K CA 0.622 56.959 56.287 0.083 0.000 0.753 136 K CB -2.301 30.229 32.500 0.051 0.000 1.288 136 K HN 0.285 nan 8.250 nan 0.000 0.473 137 L N 1.266 122.558 121.223 0.116 0.000 2.290 137 L HA 0.113 4.441 4.340 -0.020 0.000 0.284 137 L C 1.538 178.332 176.870 -0.126 0.000 1.078 137 L CA -0.086 54.766 54.840 0.020 0.000 0.815 137 L CB 0.519 42.587 42.059 0.015 0.000 1.162 137 L HN 0.329 nan 8.230 nan 0.000 0.435 138 N N 2.339 120.881 118.700 -0.264 0.000 2.057 138 N HA -0.365 4.364 4.740 -0.020 0.000 0.158 138 N C 1.173 176.007 175.510 -1.126 0.000 0.489 138 N CA 2.472 55.059 53.050 -0.771 0.000 1.377 138 N CB -0.724 37.282 38.487 -0.802 0.000 1.348 138 N HN 0.583 nan 8.380 nan 0.000 0.413 139 I N -0.037 119.817 120.570 -1.193 0.000 2.423 139 I HA -0.201 3.957 4.170 -0.020 0.000 0.254 139 I C 1.646 177.379 176.117 -0.640 0.000 1.151 139 I CA 1.377 62.134 61.300 -0.905 0.000 1.421 139 I CB -0.343 37.026 38.000 -1.052 0.000 1.079 139 I HN 0.390 nan 8.210 nan 0.000 0.431 140 W N 1.010 122.191 121.300 -0.198 0.000 3.345 140 W HA 0.099 4.750 4.660 -0.015 0.000 0.282 140 W C 1.625 178.098 176.519 -0.078 0.000 1.302 140 W CA -0.516 56.762 57.345 -0.112 0.000 1.724 140 W CB -0.211 29.183 29.460 -0.110 0.000 1.104 140 W HN 0.027 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.734 115.700 0.057 0.000 2.498 141 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 141 S CA 0.000 58.243 58.200 0.072 0.000 1.107 141 S CB 0.000 63.235 63.200 0.058 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517