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 1eyc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDIPETKH PKKGVEKYGP DATA SEQUENCE EAAAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.001 176.870 0.218 0.000 1.165 7 L CA 0.000 54.942 54.840 0.170 0.000 0.813 7 L CB 0.000 42.156 42.059 0.162 0.000 0.961 8 H N 2.566 121.714 119.070 0.131 0.000 2.529 8 H HA 0.488 5.045 4.556 0.001 0.000 0.348 8 H C -1.148 174.246 175.328 0.109 0.000 1.079 8 H CA -0.518 55.593 56.048 0.104 0.000 1.198 8 H CB 1.738 31.570 29.762 0.116 0.000 1.521 8 H HN 0.369 nan 8.280 nan 0.000 0.514 9 K N 3.837 124.098 120.400 -0.232 0.000 2.205 9 K HA 0.287 4.607 4.320 0.001 0.000 0.279 9 K C -0.491 175.792 176.600 -0.528 0.000 1.027 9 K CA -0.490 55.617 56.287 -0.300 0.000 0.932 9 K CB 1.244 33.581 32.500 -0.271 0.000 1.032 9 K HN 0.645 nan 8.250 nan 0.000 0.466 10 E N 3.213 123.254 120.200 -0.266 0.000 2.256 10 E HA 0.315 4.666 4.350 0.001 0.000 0.267 10 E C -2.512 174.083 176.600 -0.009 0.000 0.892 10 E CA -2.283 54.041 56.400 -0.127 0.000 0.775 10 E CB 1.840 31.617 29.700 0.129 0.000 1.207 10 E HN 0.332 nan 8.360 nan 0.000 0.420 11 P HA 0.270 nan 4.420 nan 0.000 0.278 11 P C -1.287 176.065 177.300 0.086 0.000 1.238 11 P CA -0.169 62.948 63.100 0.029 0.000 0.794 11 P CB 1.317 33.030 31.700 0.022 0.000 0.955 12 A N 1.866 124.719 122.820 0.054 0.000 2.593 12 A HA 0.775 5.096 4.320 0.001 0.000 0.290 12 A C -0.911 176.698 177.584 0.041 0.000 1.126 12 A CA -0.467 51.620 52.037 0.082 0.000 0.695 12 A CB 1.125 20.149 19.000 0.040 0.000 1.290 12 A HN 0.425 nan 8.150 nan 0.000 0.414 13 T N 1.161 115.749 114.554 0.056 0.000 2.824 13 T HA 0.489 4.840 4.350 0.001 0.000 0.282 13 T C -0.448 174.272 174.700 0.035 0.000 0.993 13 T CA -0.369 61.753 62.100 0.036 0.000 0.967 13 T CB 1.169 70.061 68.868 0.040 0.000 0.960 13 T HN 0.731 nan 8.240 nan 0.000 0.441 14 L N 3.741 124.974 121.223 0.016 0.000 2.490 14 L HA 0.311 4.651 4.340 0.001 0.000 0.274 14 L C 0.447 177.335 176.870 0.030 0.000 1.201 14 L CA 0.618 55.468 54.840 0.017 0.000 0.869 14 L CB -0.123 41.937 42.059 0.002 0.000 1.123 14 L HN 0.770 nan 8.230 nan 0.000 0.484 15 I N 2.507 123.101 120.570 0.041 0.000 3.443 15 I HA 0.201 4.372 4.170 0.001 0.000 0.277 15 I C 0.309 176.444 176.117 0.031 0.000 1.169 15 I CA -0.036 61.289 61.300 0.041 0.000 1.419 15 I CB 0.180 38.214 38.000 0.056 0.000 1.331 15 I HN 0.595 nan 8.210 nan 0.000 0.458 16 K N 1.102 121.522 120.400 0.034 0.000 2.610 16 K HA 0.501 4.822 4.320 0.001 0.000 0.267 16 K C -1.812 174.803 176.600 0.024 0.000 0.943 16 K CA -0.543 55.759 56.287 0.024 0.000 0.862 16 K CB 1.853 34.367 32.500 0.023 0.000 1.376 16 K HN -0.000 nan 8.250 nan 0.000 0.412 17 A N 4.125 126.954 122.820 0.015 0.000 2.363 17 A HA 0.480 4.800 4.320 0.001 0.000 0.270 17 A C 0.508 178.102 177.584 0.017 0.000 1.121 17 A CA -0.419 51.627 52.037 0.016 0.000 0.800 17 A CB 0.060 19.065 19.000 0.009 0.000 1.052 17 A HN 0.735 nan 8.150 nan 0.000 0.493 18 I N 0.063 120.644 120.570 0.018 0.000 4.032 18 I HA 0.193 4.363 4.170 0.001 0.000 0.313 18 I C 0.157 176.280 176.117 0.010 0.000 1.272 18 I CA 0.523 61.830 61.300 0.012 0.000 1.307 18 I CB 0.502 38.506 38.000 0.007 0.000 1.155 18 I HN 0.647 nan 8.210 nan 0.000 0.431 19 D N -1.656 118.753 120.400 0.015 0.000 2.713 19 D HA 0.248 4.888 4.640 0.001 0.000 0.306 19 D C 0.608 176.926 176.300 0.030 0.000 1.299 19 D CA 0.136 54.147 54.000 0.018 0.000 0.823 19 D CB 0.948 41.751 40.800 0.005 0.000 1.353 19 D HN -0.078 nan 8.370 nan 0.000 0.447 20 G N -0.219 108.603 108.800 0.037 0.000 2.432 20 G HA2 -0.179 3.781 3.960 0.001 0.000 0.219 20 G HA3 -0.179 3.781 3.960 0.001 0.000 0.219 20 G C 0.777 175.701 174.900 0.040 0.000 1.135 20 G CA 1.568 46.699 45.100 0.051 0.000 0.767 20 G HN 0.568 nan 8.290 nan 0.000 0.550 21 D N -1.402 119.011 120.400 0.021 0.000 2.398 21 D HA 0.132 4.773 4.640 0.001 0.000 0.210 21 D C 0.365 176.670 176.300 0.009 0.000 1.094 21 D CA 0.065 54.071 54.000 0.011 0.000 0.839 21 D CB 0.117 40.915 40.800 -0.002 0.000 0.963 21 D HN 0.038 nan 8.370 nan 0.000 0.506 22 T N 0.335 114.897 114.554 0.014 0.000 2.921 22 T HA 0.530 4.881 4.350 0.001 0.000 0.297 22 T C -1.131 173.591 174.700 0.036 0.000 1.013 22 T CA -0.740 61.373 62.100 0.022 0.000 0.990 22 T CB 2.298 71.165 68.868 -0.002 0.000 1.023 22 T HN 0.061 nan 8.240 nan 0.000 0.447 23 V N 2.496 122.450 119.914 0.065 0.000 2.925 23 V HA 0.772 4.893 4.120 0.001 0.000 0.311 23 V C -1.195 174.972 176.094 0.123 0.000 1.104 23 V CA -1.023 61.316 62.300 0.065 0.000 0.954 23 V CB 2.088 33.929 31.823 0.030 0.000 1.022 23 V HN 0.807 nan 8.190 nan 0.000 0.427 24 K N 5.228 125.688 120.400 0.099 0.000 2.240 24 K HA 0.711 5.032 4.320 0.001 0.000 0.271 24 K C -1.405 175.278 176.600 0.139 0.000 1.018 24 K CA -0.602 55.762 56.287 0.129 0.000 0.874 24 K CB 1.089 33.636 32.500 0.079 0.000 1.098 24 K HN 0.822 nan 8.250 nan 0.000 0.458 25 L N 3.577 124.936 121.223 0.226 0.000 2.323 25 L HA 0.516 4.857 4.340 0.001 0.000 0.265 25 L C -0.469 176.542 176.870 0.236 0.000 1.012 25 L CA -1.406 53.551 54.840 0.194 0.000 0.820 25 L CB 1.862 44.001 42.059 0.133 0.000 1.334 25 L HN 0.615 nan 8.230 nan 0.000 0.427 26 M N 2.522 122.230 119.600 0.180 0.000 2.084 26 M HA 0.297 4.778 4.480 0.001 0.000 0.351 26 M C -1.487 174.970 176.300 0.261 0.000 1.240 26 M CA -0.001 55.409 55.300 0.183 0.000 1.083 26 M CB 0.219 32.883 32.600 0.108 0.000 1.593 26 M HN 0.359 nan 8.290 nan 0.000 0.463 27 Y N 4.464 124.863 120.300 0.165 0.000 2.338 27 Y HA 0.393 4.944 4.550 0.001 0.000 0.333 27 Y C -0.093 175.900 175.900 0.155 0.000 0.968 27 Y CA -1.034 57.182 58.100 0.195 0.000 1.123 27 Y CB 1.040 39.726 38.460 0.377 0.000 1.165 27 Y HN 0.807 nan 8.280 nan 0.000 0.452 28 K N 4.848 125.020 120.400 -0.380 0.000 3.156 28 K HA -0.213 4.108 4.320 0.001 0.000 0.266 28 K C 0.969 177.500 176.600 -0.114 0.000 0.966 28 K CA 1.346 57.439 56.287 -0.323 0.000 0.719 28 K CB -1.381 30.813 32.500 -0.509 0.000 1.333 28 K HN 1.379 nan 8.250 nan 0.000 0.468 29 G N -0.960 107.818 108.800 -0.036 0.000 2.234 29 G HA2 -0.397 3.563 3.960 0.001 0.000 0.260 29 G HA3 -0.397 3.563 3.960 0.001 0.000 0.260 29 G C -0.037 174.882 174.900 0.031 0.000 0.987 29 G CA 0.640 45.741 45.100 0.002 0.000 0.625 29 G HN 0.496 nan 8.290 nan 0.000 0.532 30 Q N 1.296 121.129 119.800 0.056 0.000 2.309 30 Q HA 0.681 5.022 4.340 0.001 0.000 0.264 30 Q C -2.593 173.482 176.000 0.125 0.000 1.008 30 Q CA -2.278 53.573 55.803 0.079 0.000 0.853 30 Q CB 2.614 31.398 28.738 0.076 0.000 1.314 30 Q HN 0.218 nan 8.270 nan 0.000 0.448 31 P HA 0.272 nan 4.420 nan 0.000 0.274 31 P C -1.154 176.214 177.300 0.113 0.000 1.231 31 P CA -0.269 62.899 63.100 0.113 0.000 0.790 31 P CB 0.750 32.495 31.700 0.075 0.000 0.951 32 M N 0.097 119.772 119.600 0.125 0.000 2.484 32 M HA 0.195 4.676 4.480 0.001 0.000 0.292 32 M C -1.497 174.821 176.300 0.031 0.000 1.123 32 M CA -0.248 55.076 55.300 0.041 0.000 0.910 32 M CB 1.958 34.571 32.600 0.022 0.000 1.782 32 M HN 0.133 nan 8.290 nan 0.000 0.512 33 T N 3.455 117.962 114.554 -0.079 0.000 2.845 33 T HA 0.657 5.008 4.350 0.001 0.000 0.288 33 T C -1.226 173.359 174.700 -0.192 0.000 0.980 33 T CA 0.052 62.131 62.100 -0.035 0.000 1.071 33 T CB 0.330 69.182 68.868 -0.026 0.000 0.941 33 T HN 0.326 nan 8.240 nan 0.000 0.487 34 F N 1.750 121.683 119.950 -0.029 0.000 2.520 34 F HA 0.595 5.123 4.527 0.001 0.000 0.322 34 F C 0.262 176.025 175.800 -0.061 0.000 1.103 34 F CA -1.241 56.721 58.000 -0.062 0.000 0.926 34 F CB 1.813 40.741 39.000 -0.121 0.000 1.154 34 F HN 0.286 nan 8.300 nan 0.000 0.453 35 R N 3.368 123.929 120.500 0.101 0.000 2.294 35 R HA 0.466 4.807 4.340 0.001 0.000 0.319 35 R C -1.415 174.894 176.300 0.015 0.000 0.984 35 R CA -0.483 55.636 56.100 0.031 0.000 0.861 35 R CB 0.456 30.748 30.300 -0.013 0.000 1.104 35 R HN 0.546 nan 8.270 nan 0.000 0.451 36 L N 5.891 127.111 121.223 -0.005 0.000 2.534 36 L HA 0.102 4.443 4.340 0.001 0.000 0.271 36 L C 0.354 177.191 176.870 -0.055 0.000 1.178 36 L CA 0.399 55.218 54.840 -0.034 0.000 0.907 36 L CB -0.259 41.793 42.059 -0.013 0.000 1.164 36 L HN 0.718 nan 8.230 nan 0.000 0.482 37 L N 5.397 126.537 121.223 -0.137 0.000 2.485 37 L HA 0.003 4.343 4.340 0.001 0.000 0.275 37 L C 1.164 178.028 176.870 -0.010 0.000 1.207 37 L CA -0.072 54.677 54.840 -0.152 0.000 0.855 37 L CB 0.336 42.099 42.059 -0.494 0.000 1.114 37 L HN 0.616 nan 8.230 nan 0.000 0.485 38 L N 2.276 123.528 121.223 0.047 0.000 4.560 38 L HA -0.182 4.158 4.340 0.001 0.000 0.415 38 L C -0.348 176.574 176.870 0.086 0.000 1.123 38 L CA 0.230 55.134 54.840 0.107 0.000 0.991 38 L CB -1.503 40.667 42.059 0.185 0.000 2.127 38 L HN 0.533 nan 8.230 nan 0.000 0.765 39 V N -4.209 115.738 119.914 0.054 0.000 2.680 39 V HA 0.812 4.932 4.120 0.001 0.000 0.309 39 V C -0.341 175.771 176.094 0.029 0.000 1.052 39 V CA -0.642 61.682 62.300 0.040 0.000 0.908 39 V CB 2.448 34.287 31.823 0.027 0.000 1.001 39 V HN 0.062 nan 8.190 nan 0.000 0.431 40 D N 4.805 125.219 120.400 0.023 0.000 2.414 40 D HA 0.599 5.239 4.640 0.001 0.000 0.232 40 D C -0.361 175.934 176.300 -0.009 0.000 1.070 40 D CA 0.042 54.054 54.000 0.019 0.000 0.839 40 D CB 1.523 42.343 40.800 0.033 0.000 1.079 40 D HN 0.642 nan 8.370 nan 0.000 0.521 41 I N 2.376 122.946 120.570 -0.001 0.000 2.493 41 I HA 0.343 4.513 4.170 0.001 0.000 0.298 41 I C -2.216 173.911 176.117 0.016 0.000 0.998 41 I CA -2.392 58.904 61.300 -0.008 0.000 1.137 41 I CB 1.775 39.777 38.000 0.002 0.000 1.310 41 I HN -0.050 nan 8.210 nan 0.000 0.445 42 P HA 0.163 nan 4.420 nan 0.000 0.267 42 P C -0.658 176.674 177.300 0.054 0.000 1.209 42 P CA 0.060 63.180 63.100 0.034 0.000 0.763 42 P CB 0.507 32.234 31.700 0.045 0.000 0.816 43 E N 0.861 121.120 120.200 0.099 0.000 2.283 43 E HA 0.188 4.539 4.350 0.001 0.000 0.271 43 E C 0.800 177.452 176.600 0.088 0.000 1.031 43 E CA -0.260 56.214 56.400 0.124 0.000 0.868 43 E CB 0.951 30.806 29.700 0.259 0.000 1.094 43 E HN 0.446 nan 8.360 nan 0.000 0.401 44 T N -1.153 113.437 114.554 0.060 0.000 3.037 44 T HA 0.106 4.456 4.350 0.001 0.000 0.251 44 T C 0.600 175.327 174.700 0.047 0.000 1.079 44 T CA -0.088 62.034 62.100 0.036 0.000 1.067 44 T CB 0.316 69.195 68.868 0.019 0.000 0.948 44 T HN 0.043 nan 8.240 nan 0.000 0.496 45 K N 1.436 121.870 120.400 0.057 0.000 2.109 45 K HA 0.488 4.809 4.320 0.001 0.000 0.243 45 K C -0.410 176.279 176.600 0.149 0.000 1.006 45 K CA -0.502 55.811 56.287 0.044 0.000 0.917 45 K CB 0.294 32.777 32.500 -0.029 0.000 1.081 45 K HN 0.389 nan 8.250 nan 0.000 0.468 46 H N -0.276 118.768 119.070 -0.043 0.000 4.964 46 H HA -0.055 4.502 4.556 0.001 0.000 0.696 46 H C -2.044 173.265 175.328 -0.032 0.000 1.914 46 H CA -0.634 55.392 56.048 -0.037 0.000 1.610 46 H CB 0.387 30.132 29.762 -0.029 0.000 3.918 46 H HN 0.374 nan 8.280 nan 0.000 0.567 47 P HA -0.152 nan 4.420 nan 0.000 0.216 47 P C -0.101 177.238 177.300 0.065 0.000 1.150 47 P CA 1.412 64.537 63.100 0.041 0.000 0.837 47 P CB 0.509 32.220 31.700 0.019 0.000 0.786 48 K N -1.616 118.853 120.400 0.114 0.000 2.422 48 K HA 0.543 4.864 4.320 0.001 0.000 0.251 48 K C 0.086 176.717 176.600 0.051 0.000 0.933 48 K CA -1.036 55.297 56.287 0.077 0.000 0.798 48 K CB 2.678 35.213 32.500 0.058 0.000 1.238 48 K HN -0.307 nan 8.250 nan 0.000 0.428 49 K N 0.148 120.498 120.400 -0.084 0.000 3.218 49 K HA -0.252 4.069 4.320 0.001 0.000 0.337 49 K C 1.201 177.652 176.600 -0.248 0.000 0.705 49 K CA 0.937 57.072 56.287 -0.253 0.000 1.482 49 K CB -2.023 30.147 32.500 -0.550 0.000 1.173 49 K HN 1.039 nan 8.250 nan 0.000 0.488 50 G N 1.100 109.825 108.800 -0.125 0.000 2.669 50 G HA2 -0.421 3.540 3.960 0.001 0.000 0.365 50 G HA3 -0.421 3.540 3.960 0.001 0.000 0.365 50 G C 0.345 175.215 174.900 -0.050 0.000 1.119 50 G CA 1.183 46.280 45.100 -0.004 0.000 0.908 50 G HN 0.370 nan 8.290 nan 0.000 0.615 51 V N 2.845 122.731 119.914 -0.046 0.000 2.356 51 V HA 0.275 4.396 4.120 0.001 0.000 0.244 51 V C 0.624 176.668 176.094 -0.084 0.000 1.120 51 V CA 0.874 63.144 62.300 -0.050 0.000 1.181 51 V CB -0.378 31.420 31.823 -0.042 0.000 1.244 51 V HN 0.567 nan 8.190 nan 0.000 0.487 52 E N 3.858 124.003 120.200 -0.093 0.000 2.280 52 E HA 0.389 4.739 4.350 0.001 0.000 0.261 52 E C 0.015 176.562 176.600 -0.088 0.000 1.088 52 E CA -1.068 55.267 56.400 -0.107 0.000 0.915 52 E CB 0.783 30.406 29.700 -0.129 0.000 1.141 52 E HN 0.625 nan 8.360 nan 0.000 0.433 53 K N 1.286 121.631 120.400 -0.092 0.000 2.402 53 K HA -0.071 4.250 4.320 0.001 0.000 0.279 53 K C -0.888 175.709 176.600 -0.005 0.000 1.082 53 K CA 0.141 56.339 56.287 -0.147 0.000 1.080 53 K CB -0.243 32.214 32.500 -0.072 0.000 0.899 53 K HN 0.668 nan 8.250 nan 0.000 0.469 54 Y N 0.792 121.047 120.300 -0.074 0.000 4.928 54 Y HA -0.273 4.277 4.550 0.001 0.000 0.272 54 Y C 1.784 177.649 175.900 -0.058 0.000 0.889 54 Y CA 0.987 59.042 58.100 -0.074 0.000 1.783 54 Y CB -1.947 36.446 38.460 -0.111 0.000 1.218 54 Y HN 0.886 nan 8.280 nan 0.000 0.500 55 G N 0.580 109.402 108.800 0.038 0.000 2.545 55 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 55 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 55 G C -0.551 174.364 174.900 0.024 0.000 1.218 55 G CA 1.816 46.931 45.100 0.025 0.000 0.787 55 G HN 0.397 nan 8.290 nan 0.000 0.571 56 P HA 0.058 nan 4.420 nan 0.000 0.221 56 P C 1.352 178.674 177.300 0.038 0.000 1.150 56 P CA 1.120 64.227 63.100 0.011 0.000 0.800 56 P CB 0.119 31.811 31.700 -0.013 0.000 0.787 57 E N -0.092 120.137 120.200 0.048 0.000 2.072 57 E HA -0.075 4.276 4.350 0.001 0.000 0.190 57 E C 2.172 178.840 176.600 0.114 0.000 0.982 57 E CA 1.389 57.844 56.400 0.092 0.000 0.803 57 E CB -1.180 28.601 29.700 0.136 0.000 0.755 57 E HN 0.108 nan 8.360 nan 0.000 0.453 58 A N 1.131 124.002 122.820 0.085 0.000 1.877 58 A HA -0.092 4.229 4.320 0.001 0.000 0.216 58 A C 2.388 180.046 177.584 0.123 0.000 1.186 58 A CA 1.878 53.956 52.037 0.068 0.000 0.620 58 A CB -0.962 18.050 19.000 0.021 0.000 0.822 58 A HN 0.280 nan 8.150 nan 0.000 0.443 59 A N -0.063 122.808 122.820 0.086 0.000 1.908 59 A HA 0.077 4.398 4.320 0.001 0.000 0.218 59 A C 2.510 180.148 177.584 0.090 0.000 1.181 59 A CA 2.369 54.451 52.037 0.076 0.000 0.627 59 A CB -1.054 17.974 19.000 0.047 0.000 0.818 59 A HN 1.106 nan 8.150 nan 0.000 0.445 60 A N -1.419 121.460 122.820 0.098 0.000 1.902 60 A HA -0.028 4.293 4.320 0.001 0.000 0.217 60 A C 2.077 179.730 177.584 0.116 0.000 1.181 60 A CA 1.535 53.624 52.037 0.087 0.000 0.623 60 A CB -0.701 18.348 19.000 0.082 0.000 0.818 60 A HN 0.685 nan 8.150 nan 0.000 0.443 61 F N 1.144 121.099 119.950 0.009 0.000 2.102 61 F HA -0.167 4.361 4.527 0.002 0.000 0.298 61 F C 2.525 178.323 175.800 -0.003 0.000 1.105 61 F CA 2.338 60.341 58.000 0.005 0.000 1.239 61 F CB -0.485 38.521 39.000 0.009 0.000 0.991 61 F HN 0.202 nan 8.300 nan 0.000 0.474 62 T N 0.530 115.224 114.554 0.234 0.000 2.708 62 T HA -0.248 4.103 4.350 0.001 0.000 0.266 62 T C 1.966 176.659 174.700 -0.012 0.000 1.037 62 T CA 1.739 63.903 62.100 0.106 0.000 1.146 62 T CB -0.351 68.586 68.868 0.116 0.000 0.865 62 T HN 0.245 nan 8.240 nan 0.000 0.435 63 K N 1.127 121.530 120.400 0.006 0.000 2.032 63 K HA -0.194 4.127 4.320 0.001 0.000 0.209 63 K C 2.343 178.911 176.600 -0.054 0.000 1.048 63 K CA 1.750 58.028 56.287 -0.016 0.000 0.927 63 K CB -0.127 32.374 32.500 0.003 0.000 0.712 63 K HN 0.212 nan 8.250 nan 0.000 0.441 64 K N 0.433 120.783 120.400 -0.083 0.000 2.057 64 K HA -0.146 4.175 4.320 0.001 0.000 0.206 64 K C 2.225 178.731 176.600 -0.156 0.000 1.050 64 K CA 1.538 57.757 56.287 -0.113 0.000 0.935 64 K CB -0.126 32.297 32.500 -0.129 0.000 0.715 64 K HN 0.182 nan 8.250 nan 0.000 0.439 65 M N 0.663 120.120 119.600 -0.239 0.000 2.117 65 M HA -0.148 4.333 4.480 0.001 0.000 0.262 65 M C 1.781 178.003 176.300 -0.129 0.000 1.065 65 M CA 1.818 56.976 55.300 -0.237 0.000 1.114 65 M CB 0.120 32.524 32.600 -0.326 0.000 1.361 65 M HN 0.176 nan 8.290 nan 0.000 0.408 66 V N -3.603 116.256 119.914 -0.093 0.000 3.052 66 V HA -0.011 4.109 4.120 0.001 0.000 0.254 66 V C 1.611 177.676 176.094 -0.048 0.000 1.100 66 V CA 1.286 63.549 62.300 -0.061 0.000 1.112 66 V CB -0.897 30.898 31.823 -0.047 0.000 0.738 66 V HN 0.463 nan 8.190 nan 0.000 0.469 67 E N 1.100 121.270 120.200 -0.050 0.000 2.158 67 E HA -0.081 4.270 4.350 0.001 0.000 0.191 67 E C 1.570 178.147 176.600 -0.037 0.000 0.982 67 E CA 1.019 57.398 56.400 -0.036 0.000 0.823 67 E CB -0.007 29.674 29.700 -0.032 0.000 0.766 67 E HN 0.593 nan 8.360 nan 0.000 0.468 68 N N 0.204 118.873 118.700 -0.051 0.000 2.412 68 N HA 0.049 4.790 4.740 0.001 0.000 0.184 68 N C -0.213 175.273 175.510 -0.040 0.000 1.101 68 N CA 0.187 53.209 53.050 -0.046 0.000 0.881 68 N CB 0.445 38.896 38.487 -0.059 0.000 0.969 68 N HN 0.011 nan 8.380 nan 0.000 0.459 69 A N 1.097 123.893 122.820 -0.040 0.000 2.340 69 A HA 0.227 4.548 4.320 0.001 0.000 0.268 69 A C 1.262 178.834 177.584 -0.021 0.000 1.100 69 A CA -0.414 51.604 52.037 -0.031 0.000 0.803 69 A CB 0.601 19.582 19.000 -0.031 0.000 1.043 69 A HN 0.299 nan 8.150 nan 0.000 0.488 70 K N 0.511 120.902 120.400 -0.016 0.000 2.356 70 K HA 0.185 4.506 4.320 0.001 0.000 0.195 70 K C 0.025 176.620 176.600 -0.008 0.000 1.037 70 K CA 0.727 57.007 56.287 -0.011 0.000 1.014 70 K CB 0.170 32.664 32.500 -0.009 0.000 0.815 70 K HN 0.432 nan 8.250 nan 0.000 0.507 71 K N 1.527 121.922 120.400 -0.008 0.000 2.507 71 K HA 0.353 4.674 4.320 0.001 0.000 0.252 71 K C -1.263 175.335 176.600 -0.004 0.000 0.943 71 K CA -0.646 55.638 56.287 -0.006 0.000 0.808 71 K CB 1.802 34.298 32.500 -0.006 0.000 1.142 71 K HN 0.009 nan 8.250 nan 0.000 0.426 72 I N 2.899 123.464 120.570 -0.008 0.000 2.359 72 I HA 0.336 4.507 4.170 0.001 0.000 0.294 72 I C -0.067 176.040 176.117 -0.017 0.000 0.987 72 I CA -0.457 60.834 61.300 -0.016 0.000 1.225 72 I CB 1.581 39.559 38.000 -0.037 0.000 1.366 72 I HN 0.634 nan 8.210 nan 0.000 0.466 73 E N 3.903 124.103 120.200 0.000 0.000 2.288 73 E HA 0.603 4.953 4.350 0.001 0.000 0.268 73 E C -1.313 175.268 176.600 -0.032 0.000 0.885 73 E CA -0.703 55.686 56.400 -0.019 0.000 0.767 73 E CB 3.319 32.992 29.700 -0.044 0.000 1.220 73 E HN 0.242 nan 8.360 nan 0.000 0.427 74 V N 1.831 121.666 119.914 -0.131 0.000 2.581 74 V HA 0.309 4.429 4.120 0.001 0.000 0.303 74 V C -0.642 175.360 176.094 -0.153 0.000 1.041 74 V CA -0.461 61.659 62.300 -0.299 0.000 0.907 74 V CB 1.831 33.217 31.823 -0.729 0.000 0.994 74 V HN 0.662 nan 8.190 nan 0.000 0.442 75 E N 3.513 123.677 120.200 -0.060 0.000 2.220 75 E HA 0.430 4.780 4.350 0.001 0.000 0.256 75 E C -1.441 175.220 176.600 0.103 0.000 0.881 75 E CA -0.525 55.952 56.400 0.128 0.000 0.766 75 E CB 0.957 30.919 29.700 0.438 0.000 1.187 75 E HN 0.470 nan 8.360 nan 0.000 0.419 76 F N 2.170 122.220 119.950 0.167 0.000 2.410 76 F HA 0.160 4.687 4.527 0.001 0.000 0.334 76 F C 1.275 177.184 175.800 0.182 0.000 1.134 76 F CA 0.108 58.190 58.000 0.136 0.000 1.227 76 F CB 0.637 39.710 39.000 0.121 0.000 1.194 76 F HN 0.494 nan 8.300 nan 0.000 0.571 77 D N 0.537 121.140 120.400 0.339 0.000 2.530 77 D HA 0.154 4.795 4.640 0.001 0.000 0.282 77 D C 0.722 177.142 176.300 0.201 0.000 1.204 77 D CA -0.209 53.958 54.000 0.277 0.000 1.093 77 D CB 0.862 41.796 40.800 0.223 0.000 1.154 77 D HN 0.584 nan 8.370 nan 0.000 0.593 78 K N -0.700 119.784 120.400 0.140 0.000 2.374 78 K HA 0.296 4.616 4.320 0.001 0.000 0.196 78 K C 0.916 177.554 176.600 0.063 0.000 1.023 78 K CA -0.454 55.889 56.287 0.093 0.000 1.103 78 K CB 0.582 33.123 32.500 0.069 0.000 0.848 78 K HN 0.198 nan 8.250 nan 0.000 0.528 79 G N 1.197 110.038 108.800 0.069 0.000 2.574 79 G HA2 0.111 4.071 3.960 0.001 0.000 0.248 79 G HA3 0.111 4.071 3.960 0.001 0.000 0.248 79 G C -0.817 174.103 174.900 0.034 0.000 1.422 79 G CA -0.758 44.363 45.100 0.035 0.000 1.051 79 G HN 0.218 nan 8.290 nan 0.000 0.560 80 Q N -0.515 119.293 119.800 0.013 0.000 2.330 80 Q HA 0.192 4.533 4.340 0.001 0.000 0.279 80 Q C 0.508 176.564 176.000 0.094 0.000 1.024 80 Q CA 0.355 56.174 55.803 0.026 0.000 0.900 80 Q CB 1.278 30.016 28.738 0.000 0.000 1.221 80 Q HN 0.428 nan 8.270 nan 0.000 0.396 81 R N 0.220 120.751 120.500 0.052 0.000 2.365 81 R HA 0.069 4.410 4.340 0.001 0.000 0.223 81 R C 0.199 176.574 176.300 0.125 0.000 0.899 81 R CA 0.440 56.587 56.100 0.079 0.000 1.059 81 R CB 0.780 30.953 30.300 -0.213 0.000 1.086 81 R HN 0.744 nan 8.270 nan 0.000 0.522 82 T N -1.625 112.981 114.554 0.087 0.000 2.903 82 T HA 0.328 4.678 4.350 0.001 0.000 0.299 82 T C -0.778 173.980 174.700 0.097 0.000 1.093 82 T CA -1.189 60.952 62.100 0.069 0.000 1.002 82 T CB 2.283 71.158 68.868 0.011 0.000 1.127 82 T HN -0.016 nan 8.240 nan 0.000 0.488 83 D N 0.581 121.018 120.400 0.061 0.000 2.511 83 D HA 0.246 4.887 4.640 0.001 0.000 0.276 83 D C 1.288 177.586 176.300 -0.003 0.000 1.220 83 D CA -0.967 53.062 54.000 0.047 0.000 1.077 83 D CB 0.669 41.451 40.800 -0.031 0.000 1.126 83 D HN 0.743 nan 8.370 nan 0.000 0.583 84 K N -1.026 119.313 120.400 -0.101 0.000 2.439 84 K HA -0.103 4.218 4.320 0.001 0.000 0.197 84 K C 0.680 177.069 176.600 -0.352 0.000 1.041 84 K CA 0.755 56.895 56.287 -0.245 0.000 0.970 84 K CB -0.428 31.859 32.500 -0.354 0.000 0.773 84 K HN 0.383 nan 8.250 nan 0.000 0.479 85 Y N 0.806 121.087 120.300 -0.033 0.000 2.466 85 Y HA 0.235 4.785 4.550 0.001 0.000 0.272 85 Y C 1.436 177.312 175.900 -0.040 0.000 1.169 85 Y CA 0.274 58.352 58.100 -0.037 0.000 1.285 85 Y CB 0.726 39.157 38.460 -0.048 0.000 1.078 85 Y HN 0.377 nan 8.280 nan 0.000 0.523 86 G N 0.586 109.420 108.800 0.056 0.000 2.157 86 G HA2 -0.270 3.691 3.960 0.001 0.000 0.239 86 G HA3 -0.270 3.691 3.960 0.001 0.000 0.239 86 G C 0.266 175.155 174.900 -0.019 0.000 0.982 86 G CA -0.498 44.610 45.100 0.014 0.000 0.650 86 G HN 0.311 nan 8.290 nan 0.000 0.527 87 R N 0.551 121.049 120.500 -0.002 0.000 2.357 87 R HA 0.502 4.843 4.340 0.001 0.000 0.296 87 R C 1.113 177.346 176.300 -0.112 0.000 1.052 87 R CA 0.098 56.151 56.100 -0.077 0.000 0.988 87 R CB 0.907 31.188 30.300 -0.032 0.000 1.025 87 R HN 0.286 nan 8.270 nan 0.000 0.469 88 G N 2.758 111.370 108.800 -0.313 0.000 2.432 88 G HA2 0.199 4.159 3.960 0.001 0.000 0.239 88 G HA3 0.199 4.159 3.960 0.001 0.000 0.239 88 G C -0.268 174.669 174.900 0.061 0.000 1.291 88 G CA -0.510 44.469 45.100 -0.201 0.000 0.863 88 G HN 0.388 nan 8.290 nan 0.000 0.560 89 L N 2.001 123.356 121.223 0.220 0.000 2.277 89 L HA 0.648 4.988 4.340 0.001 0.000 0.284 89 L C 0.433 177.336 176.870 0.055 0.000 1.028 89 L CA -0.370 54.543 54.840 0.123 0.000 0.835 89 L CB 1.072 43.205 42.059 0.125 0.000 1.215 89 L HN 0.702 nan 8.230 nan 0.000 0.425 90 A N 2.568 125.324 122.820 -0.107 0.000 2.602 90 A HA 0.763 5.084 4.320 0.001 0.000 0.290 90 A C -1.834 175.525 177.584 -0.374 0.000 1.114 90 A CA -0.532 51.316 52.037 -0.316 0.000 0.683 90 A CB 1.062 19.761 19.000 -0.502 0.000 1.281 90 A HN 0.415 nan 8.150 nan 0.000 0.416 91 Y N 0.643 120.901 120.300 -0.070 0.000 2.313 91 Y HA 0.551 5.102 4.550 0.001 0.000 0.332 91 Y C 0.272 176.038 175.900 -0.223 0.000 1.071 91 Y CA -0.681 57.347 58.100 -0.119 0.000 1.169 91 Y CB 0.873 39.321 38.460 -0.019 0.000 1.192 91 Y HN 0.305 nan 8.280 nan 0.000 0.487 92 I N 4.139 124.599 120.570 -0.184 0.000 2.404 92 I HA 0.244 4.415 4.170 0.001 0.000 0.293 92 I C -0.879 175.056 176.117 -0.303 0.000 0.992 92 I CA -1.710 59.468 61.300 -0.204 0.000 1.149 92 I CB 0.672 38.554 38.000 -0.197 0.000 1.315 92 I HN 0.523 nan 8.210 nan 0.000 0.446 93 Y N 3.697 123.945 120.300 -0.086 0.000 2.352 93 Y HA 0.646 5.197 4.550 0.001 0.000 0.339 93 Y C 0.454 176.312 175.900 -0.071 0.000 0.992 93 Y CA -0.914 57.146 58.100 -0.067 0.000 1.100 93 Y CB 1.934 40.356 38.460 -0.063 0.000 1.192 93 Y HN 0.635 nan 8.280 nan 0.000 0.458 94 A N 2.681 125.535 122.820 0.057 0.000 2.277 94 A HA 0.491 4.812 4.320 0.001 0.000 0.318 94 A C -0.416 177.183 177.584 0.026 0.000 1.339 94 A CA -0.685 51.359 52.037 0.013 0.000 0.875 94 A CB -0.052 18.926 19.000 -0.037 0.000 1.158 94 A HN 0.896 nan 8.150 nan 0.000 0.514 95 D N 2.090 122.503 120.400 0.022 0.000 2.686 95 D HA -0.211 4.429 4.640 0.001 0.000 0.235 95 D C 1.247 177.565 176.300 0.030 0.000 1.160 95 D CA 2.522 56.530 54.000 0.014 0.000 0.645 95 D CB -1.168 39.631 40.800 -0.002 0.000 1.039 95 D HN 1.821 nan 8.370 nan 0.000 0.423 96 G N -0.593 108.243 108.800 0.059 0.000 2.225 96 G HA2 -0.378 3.583 3.960 0.001 0.000 0.254 96 G HA3 -0.378 3.583 3.960 0.001 0.000 0.254 96 G C 0.377 175.378 174.900 0.168 0.000 0.988 96 G CA 0.912 46.052 45.100 0.067 0.000 0.625 96 G HN 0.666 nan 8.290 nan 0.000 0.527 97 K N 0.742 121.225 120.400 0.140 0.000 2.206 97 K HA 0.717 5.037 4.320 0.001 0.000 0.264 97 K C 0.380 176.994 176.600 0.025 0.000 0.967 97 K CA -0.975 55.370 56.287 0.097 0.000 0.844 97 K CB 0.930 33.449 32.500 0.030 0.000 1.099 97 K HN 0.128 nan 8.250 nan 0.000 0.441 98 M N 6.521 126.053 119.600 -0.113 0.000 2.251 98 M HA 0.027 4.508 4.480 0.001 0.000 0.346 98 M C 0.120 176.285 176.300 -0.224 0.000 1.499 98 M CA -0.150 54.868 55.300 -0.470 0.000 1.128 98 M CB 0.756 33.010 32.600 -0.577 0.000 1.809 98 M HN 0.676 nan 8.290 nan 0.000 0.464 99 V N 4.929 124.722 119.914 -0.201 0.000 2.332 99 V HA -0.319 3.801 4.120 0.001 0.000 0.248 99 V C 1.639 177.732 176.094 -0.003 0.000 1.055 99 V CA 2.241 64.512 62.300 -0.048 0.000 1.038 99 V CB -1.041 30.756 31.823 -0.043 0.000 0.651 99 V HN 0.830 nan 8.190 nan 0.000 0.450 100 N N 0.327 118.992 118.700 -0.059 0.000 2.069 100 N HA -0.214 4.527 4.740 0.001 0.000 0.191 100 N C 1.882 177.392 175.510 -0.000 0.000 1.031 100 N CA 1.732 54.782 53.050 0.000 0.000 0.852 100 N CB -0.385 38.141 38.487 0.064 0.000 1.018 100 N HN 0.605 nan 8.380 nan 0.000 0.423 101 E N 0.421 120.594 120.200 -0.045 0.000 2.072 101 E HA -0.127 4.223 4.350 0.001 0.000 0.191 101 E C 1.873 178.474 176.600 0.002 0.000 0.985 101 E CA 0.972 57.352 56.400 -0.034 0.000 0.801 101 E CB -0.103 29.549 29.700 -0.079 0.000 0.750 101 E HN 0.353 nan 8.360 nan 0.000 0.452 102 A N 1.378 124.224 122.820 0.043 0.000 1.873 102 A HA -0.221 4.100 4.320 0.001 0.000 0.218 102 A C 2.254 179.871 177.584 0.054 0.000 1.193 102 A CA 1.535 53.661 52.037 0.149 0.000 0.629 102 A CB -0.881 18.298 19.000 0.299 0.000 0.826 102 A HN 0.322 nan 8.150 nan 0.000 0.447 103 L N -0.786 120.442 121.223 0.008 0.000 2.083 103 L HA -0.152 4.188 4.340 0.001 0.000 0.209 103 L C 2.513 179.269 176.870 -0.191 0.000 1.083 103 L CA 1.000 55.695 54.840 -0.243 0.000 0.752 103 L CB -0.331 41.669 42.059 -0.100 0.000 0.899 103 L HN 0.277 nan 8.230 nan 0.000 0.433 104 V N -0.525 119.349 119.914 -0.066 0.000 2.379 104 V HA -0.210 3.910 4.120 0.001 0.000 0.245 104 V C 2.596 178.684 176.094 -0.009 0.000 1.044 104 V CA 1.472 63.763 62.300 -0.014 0.000 1.036 104 V CB -0.478 31.360 31.823 0.024 0.000 0.664 104 V HN 0.392 nan 8.190 nan 0.000 0.453 105 R N 0.832 121.317 120.500 -0.025 0.000 2.120 105 R HA -0.166 4.175 4.340 0.001 0.000 0.234 105 R C 2.047 178.330 176.300 -0.029 0.000 1.123 105 R CA 1.596 57.686 56.100 -0.016 0.000 0.975 105 R CB -0.599 29.700 30.300 -0.002 0.000 0.866 105 R HN 0.466 nan 8.270 nan 0.000 0.446 106 Q N -0.649 119.094 119.800 -0.095 0.000 2.482 106 Q HA 0.172 4.512 4.340 0.001 0.000 0.209 106 Q C 0.369 176.286 176.000 -0.137 0.000 0.961 106 Q CA 0.857 56.575 55.803 -0.143 0.000 0.945 106 Q CB 0.153 28.687 28.738 -0.341 0.000 1.012 106 Q HN 0.547 nan 8.270 nan 0.000 0.515 107 G N 0.070 108.833 108.800 -0.062 0.000 2.221 107 G HA2 -0.255 3.706 3.960 0.001 0.000 0.265 107 G HA3 -0.255 3.706 3.960 0.001 0.000 0.265 107 G C 0.302 175.053 174.900 -0.248 0.000 1.041 107 G CA 0.557 45.655 45.100 -0.003 0.000 0.807 107 G HN 0.427 nan 8.290 nan 0.000 0.502 108 L N -0.910 120.155 121.223 -0.263 0.000 2.693 108 L HA 0.625 4.966 4.340 0.001 0.000 0.235 108 L C 1.229 177.970 176.870 -0.216 0.000 1.127 108 L CA 0.695 55.358 54.840 -0.295 0.000 0.914 108 L CB 0.214 42.051 42.059 -0.369 0.000 1.193 108 L HN 0.596 nan 8.230 nan 0.000 0.502 109 A N -0.220 122.499 122.820 -0.169 0.000 2.609 109 A HA 0.748 5.069 4.320 0.001 0.000 0.291 109 A C -1.334 176.215 177.584 -0.058 0.000 1.096 109 A CA -0.702 51.270 52.037 -0.108 0.000 0.684 109 A CB 1.579 20.545 19.000 -0.056 0.000 1.282 109 A HN -0.017 nan 8.150 nan 0.000 0.412 110 K N -0.290 120.088 120.400 -0.037 0.000 2.258 110 K HA 0.691 5.011 4.320 0.001 0.000 0.236 110 K C -0.734 175.899 176.600 0.055 0.000 1.008 110 K CA -0.752 55.571 56.287 0.060 0.000 0.869 110 K CB 1.222 33.742 32.500 0.032 0.000 1.171 110 K HN 0.311 nan 8.250 nan 0.000 0.447 111 V N 1.807 121.766 119.914 0.074 0.000 2.488 111 V HA 0.391 4.512 4.120 0.001 0.000 0.277 111 V C 0.246 176.344 176.094 0.007 0.000 1.046 111 V CA -0.501 61.828 62.300 0.049 0.000 0.986 111 V CB 0.628 32.480 31.823 0.049 0.000 0.989 111 V HN 0.868 nan 8.190 nan 0.000 0.475 112 A N 4.943 127.786 122.820 0.037 0.000 2.257 112 A HA 0.662 4.983 4.320 0.001 0.000 0.289 112 A C -0.442 177.184 177.584 0.071 0.000 1.095 112 A CA -0.534 51.534 52.037 0.052 0.000 0.836 112 A CB 0.218 19.299 19.000 0.134 0.000 1.111 112 A HN 0.739 nan 8.150 nan 0.000 0.497 113 Y N -0.160 120.183 120.300 0.073 0.000 2.610 113 Y HA 0.234 4.785 4.550 0.001 0.000 0.332 113 Y C 0.744 176.708 175.900 0.107 0.000 1.201 113 Y CA -0.427 57.723 58.100 0.083 0.000 1.465 113 Y CB 0.107 38.616 38.460 0.081 0.000 1.283 113 Y HN 0.223 nan 8.280 nan 0.000 0.563 114 V N 4.806 124.871 119.914 0.252 0.000 2.434 114 V HA -0.193 3.928 4.120 0.001 0.000 0.281 114 V C -0.177 176.051 176.094 0.225 0.000 1.005 114 V CA 0.118 62.540 62.300 0.204 0.000 1.089 114 V CB -1.178 30.732 31.823 0.144 0.000 0.978 114 V HN 0.550 nan 8.190 nan 0.000 0.474 115 Y N 7.189 127.540 120.300 0.085 0.000 2.359 115 Y HA 0.241 4.792 4.550 0.001 0.000 0.334 115 Y C 1.134 177.060 175.900 0.043 0.000 1.058 115 Y CA -1.083 57.048 58.100 0.053 0.000 1.244 115 Y CB 0.452 38.938 38.460 0.043 0.000 1.187 115 Y HN 0.652 nan 8.280 nan 0.000 0.510 116 K N 4.428 124.621 120.400 -0.345 0.000 3.100 116 K HA -0.242 4.079 4.320 0.001 0.000 0.261 116 K C 0.871 177.404 176.600 -0.112 0.000 0.920 116 K CA 1.072 57.164 56.287 -0.326 0.000 0.683 116 K CB -2.042 30.136 32.500 -0.537 0.000 1.349 116 K HN 1.309 nan 8.250 nan 0.000 0.473 117 G N -0.263 108.517 108.800 -0.033 0.000 2.157 117 G HA2 -0.281 3.680 3.960 0.001 0.000 0.248 117 G HA3 -0.281 3.680 3.960 0.001 0.000 0.248 117 G C -0.178 174.751 174.900 0.049 0.000 0.979 117 G CA 0.086 45.190 45.100 0.007 0.000 0.650 117 G HN 0.371 nan 8.290 nan 0.000 0.529 118 N N 1.394 120.140 118.700 0.076 0.000 2.645 118 N HA 0.366 5.107 4.740 0.001 0.000 0.233 118 N C 0.561 176.161 175.510 0.149 0.000 1.058 118 N CA 0.315 53.436 53.050 0.118 0.000 0.942 118 N CB 0.823 39.386 38.487 0.128 0.000 1.210 118 N HN 0.672 nan 8.380 nan 0.000 0.512 119 N N -0.892 117.893 118.700 0.142 0.000 2.193 119 N HA 0.010 4.751 4.740 0.001 0.000 0.236 119 N C 0.581 176.153 175.510 0.104 0.000 1.347 119 N CA -0.279 52.858 53.050 0.144 0.000 0.812 119 N CB -0.222 38.324 38.487 0.100 0.000 1.297 119 N HN -0.071 nan 8.380 nan 0.000 0.499 120 T N -0.204 114.389 114.554 0.063 0.000 2.737 120 T HA -0.142 4.209 4.350 0.001 0.000 0.269 120 T C 0.496 175.059 174.700 -0.228 0.000 1.040 120 T CA 1.455 63.473 62.100 -0.136 0.000 1.142 120 T CB -0.302 68.382 68.868 -0.308 0.000 0.861 120 T HN 0.406 nan 8.240 nan 0.000 0.456 121 H N 0.342 119.422 119.070 0.016 0.000 2.507 121 H HA 0.306 4.862 4.556 0.001 0.000 0.294 121 H C 1.837 177.176 175.328 0.018 0.000 1.064 121 H CA -0.199 55.793 56.048 -0.093 0.000 1.138 121 H CB 0.002 29.499 29.762 -0.442 0.000 1.515 121 H HN 0.544 nan 8.280 nan 0.000 0.547 122 E N 0.904 121.196 120.200 0.154 0.000 2.077 122 E HA -0.220 4.131 4.350 0.001 0.000 0.193 122 E C 1.843 178.494 176.600 0.084 0.000 0.989 122 E CA 0.981 57.458 56.400 0.128 0.000 0.800 122 E CB 0.497 30.262 29.700 0.108 0.000 0.746 122 E HN 0.204 nan 8.360 nan 0.000 0.452 123 Q N 0.809 120.649 119.800 0.067 0.000 2.083 123 Q HA -0.127 4.214 4.340 0.001 0.000 0.198 123 Q C 2.222 178.242 176.000 0.033 0.000 0.969 123 Q CA 1.197 57.025 55.803 0.041 0.000 0.838 123 Q CB -0.512 28.245 28.738 0.033 0.000 0.900 123 Q HN 0.376 nan 8.270 nan 0.000 0.436 124 L N -0.275 120.975 121.223 0.045 0.000 2.013 124 L HA -0.183 4.157 4.340 0.001 0.000 0.212 124 L C 1.982 178.857 176.870 0.008 0.000 1.073 124 L CA 1.813 56.665 54.840 0.020 0.000 0.753 124 L CB -0.411 41.656 42.059 0.012 0.000 0.890 124 L HN 0.364 nan 8.230 nan 0.000 0.432 125 L N -1.105 120.136 121.223 0.030 0.000 2.156 125 L HA -0.097 4.244 4.340 0.001 0.000 0.208 125 L C 2.753 179.635 176.870 0.020 0.000 1.095 125 L CA 0.779 55.636 54.840 0.029 0.000 0.770 125 L CB -0.627 41.472 42.059 0.065 0.000 0.914 125 L HN 0.269 nan 8.230 nan 0.000 0.439 126 R N 0.402 120.914 120.500 0.020 0.000 2.115 126 R HA -0.147 4.194 4.340 0.001 0.000 0.230 126 R C 2.182 178.466 176.300 -0.027 0.000 1.111 126 R CA 0.905 57.005 56.100 -0.001 0.000 0.976 126 R CB -0.220 30.080 30.300 -0.000 0.000 0.870 126 R HN 0.206 nan 8.270 nan 0.000 0.445 127 K N 0.935 121.323 120.400 -0.020 0.000 2.057 127 K HA -0.093 4.228 4.320 0.001 0.000 0.207 127 K C 2.043 178.616 176.600 -0.045 0.000 1.049 127 K CA 1.569 57.837 56.287 -0.033 0.000 0.931 127 K CB -0.209 32.279 32.500 -0.020 0.000 0.714 127 K HN 0.161 nan 8.250 nan 0.000 0.440 128 A N 0.554 123.355 122.820 -0.032 0.000 1.930 128 A HA -0.205 4.116 4.320 0.001 0.000 0.217 128 A C 2.084 179.641 177.584 -0.045 0.000 1.175 128 A CA 1.728 53.746 52.037 -0.031 0.000 0.627 128 A CB -0.479 18.511 19.000 -0.016 0.000 0.815 128 A HN 0.451 nan 8.150 nan 0.000 0.443 129 E N -0.118 120.058 120.200 -0.041 0.000 2.077 129 E HA -0.125 4.226 4.350 0.001 0.000 0.193 129 E C 2.156 178.616 176.600 -0.233 0.000 0.989 129 E CA 0.956 57.319 56.400 -0.063 0.000 0.800 129 E CB -0.223 29.473 29.700 -0.007 0.000 0.746 129 E HN 0.536 nan 8.360 nan 0.000 0.452 130 A N 0.730 123.430 122.820 -0.201 0.000 1.902 130 A HA -0.240 4.080 4.320 0.001 0.000 0.217 130 A C 2.104 179.540 177.584 -0.248 0.000 1.181 130 A CA 1.694 53.577 52.037 -0.256 0.000 0.623 130 A CB -0.568 18.333 19.000 -0.166 0.000 0.818 130 A HN 0.249 nan 8.150 nan 0.000 0.443 131 Q N -0.060 119.641 119.800 -0.165 0.000 2.050 131 Q HA -0.065 4.275 4.340 0.001 0.000 0.202 131 Q C 2.095 178.008 176.000 -0.146 0.000 0.980 131 Q CA 2.298 58.025 55.803 -0.127 0.000 0.840 131 Q CB -0.676 28.016 28.738 -0.077 0.000 0.898 131 Q HN 0.562 nan 8.270 nan 0.000 0.424 132 A N -0.166 122.563 122.820 -0.152 0.000 1.972 132 A HA -0.182 4.138 4.320 0.001 0.000 0.219 132 A C 2.024 179.474 177.584 -0.223 0.000 1.169 132 A CA 1.672 53.650 52.037 -0.098 0.000 0.635 132 A CB -0.421 18.599 19.000 0.033 0.000 0.810 132 A HN 0.337 nan 8.150 nan 0.000 0.446 133 K N -0.182 119.877 120.400 -0.569 0.000 2.002 133 K HA -0.098 4.222 4.320 0.001 0.000 0.209 133 K C 2.179 178.583 176.600 -0.327 0.000 1.048 133 K CA 1.578 57.390 56.287 -0.792 0.000 0.930 133 K CB -0.142 31.741 32.500 -1.029 0.000 0.714 133 K HN 0.358 nan 8.250 nan 0.000 0.438 134 K N 0.841 121.090 120.400 -0.252 0.000 2.152 134 K HA -0.185 4.136 4.320 0.001 0.000 0.206 134 K C 1.019 177.567 176.600 -0.087 0.000 1.048 134 K CA 1.561 57.762 56.287 -0.143 0.000 0.933 134 K CB 0.109 32.537 32.500 -0.120 0.000 0.721 134 K HN 0.267 nan 8.250 nan 0.000 0.447 135 E N 0.194 120.348 120.200 -0.076 0.000 2.479 135 E HA 0.004 4.355 4.350 0.001 0.000 0.193 135 E C -0.441 176.159 176.600 -0.000 0.000 1.049 135 E CA -0.115 56.267 56.400 -0.031 0.000 0.870 135 E CB 0.461 30.147 29.700 -0.023 0.000 0.944 135 E HN 0.041 nan 8.360 nan 0.000 0.492 136 K N 0.813 121.218 120.400 0.009 0.000 3.148 136 K HA -0.192 4.128 4.320 0.001 0.000 0.267 136 K C -0.622 176.031 176.600 0.089 0.000 0.996 136 K CA 0.640 56.971 56.287 0.073 0.000 0.737 136 K CB -1.947 30.583 32.500 0.049 0.000 1.308 136 K HN 0.306 nan 8.250 nan 0.000 0.470 137 L N 1.028 122.321 121.223 0.116 0.000 2.312 137 L HA 0.162 4.503 4.340 0.001 0.000 0.281 137 L C 1.639 178.489 176.870 -0.033 0.000 1.070 137 L CA -0.301 54.573 54.840 0.056 0.000 0.805 137 L CB 0.713 42.800 42.059 0.046 0.000 1.174 137 L HN 0.355 nan 8.230 nan 0.000 0.434 138 N N 2.183 120.805 118.700 -0.131 0.000 1.482 138 N HA -0.368 4.372 4.740 0.001 0.000 0.143 138 N C 1.235 176.241 175.510 -0.841 0.000 0.494 138 N CA 2.671 55.432 53.050 -0.481 0.000 1.128 138 N CB -0.759 37.392 38.487 -0.561 0.000 1.360 138 N HN 0.829 nan 8.380 nan 0.000 0.441 139 I N -2.710 117.159 120.570 -1.168 0.000 2.657 139 I HA -0.096 4.074 4.170 0.001 0.000 0.261 139 I C 1.485 177.241 176.117 -0.601 0.000 1.212 139 I CA 1.539 62.276 61.300 -0.939 0.000 1.453 139 I CB -0.543 36.868 38.000 -0.981 0.000 1.092 139 I HN 0.389 nan 8.210 nan 0.000 0.452 140 W N 1.284 122.457 121.300 -0.211 0.000 3.239 140 W HA 0.378 5.038 4.660 0.001 0.000 0.368 140 W C 1.634 178.109 176.519 -0.075 0.000 1.154 140 W CA -0.604 56.672 57.345 -0.116 0.000 1.860 140 W CB 0.042 29.438 29.460 -0.108 0.000 1.094 140 W HN -0.015 nan 8.180 nan 0.000 0.643 141 S N 0.000 115.750 115.700 0.083 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.248 58.200 0.081 0.000 1.107 141 S CB 0.000 63.246 63.200 0.076 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517