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 3jyw_1_V DATA FIRST_RESID 6 DATA SEQUENCE TKTRKHRGHV SAGKGRIGKH RKHPGGGMAG GEHHHRINMD KYHPGYFGKV DATA SEQUENCE GMRYFHKQQA HFWKPVLNLD KLWTLIPEDK RDQYLKSASK ETAPVIDTLA DATA SEQUENCE AGYGKILGKG RIPNVPVIVK ARFVSKLAEE KIRAAGGVVE LI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.551 174.700 -0.248 0.000 1.109 6 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 6 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 7 K N 2.547 122.620 120.400 -0.544 0.000 2.187 7 K HA 0.382 4.702 4.320 0.000 0.000 0.242 7 K C 1.186 177.529 176.600 -0.428 0.000 1.179 7 K CA -0.082 55.920 56.287 -0.476 0.000 1.097 7 K CB 0.298 32.503 32.500 -0.492 0.000 1.634 7 K HN 0.243 nan 8.250 nan 0.000 0.335 8 T N 0.876 115.316 114.554 -0.190 0.000 2.788 8 T HA -0.166 4.184 4.350 0.000 0.000 0.268 8 T C 1.708 176.407 174.700 -0.002 0.000 1.044 8 T CA 1.199 63.260 62.100 -0.066 0.000 1.139 8 T CB -0.014 68.835 68.868 -0.031 0.000 0.867 8 T HN 0.468 nan 8.240 nan 0.000 0.454 9 R N 0.846 121.341 120.500 -0.009 0.000 2.073 9 R HA -0.043 4.297 4.340 0.000 0.000 0.234 9 R C 2.529 178.889 176.300 0.100 0.000 1.134 9 R CA 1.380 57.500 56.100 0.035 0.000 0.952 9 R CB -0.211 30.102 30.300 0.021 0.000 0.850 9 R HN 0.177 nan 8.270 nan 0.000 0.433 10 K N 0.039 120.504 120.400 0.108 0.000 2.167 10 K HA -0.048 4.272 4.320 0.000 0.000 0.203 10 K C 1.685 178.479 176.600 0.323 0.000 1.052 10 K CA 1.435 57.849 56.287 0.211 0.000 0.956 10 K CB -0.009 32.575 32.500 0.140 0.000 0.735 10 K HN 0.383 nan 8.250 nan 0.000 0.451 11 H N -1.002 118.110 119.070 0.069 0.000 2.329 11 H HA 0.115 4.672 4.556 0.000 0.000 0.306 11 H C 1.872 177.248 175.328 0.079 0.000 1.062 11 H CA 0.752 56.835 56.048 0.059 0.000 1.364 11 H CB 0.298 30.079 29.762 0.032 0.000 1.409 11 H HN 0.040 nan 8.280 nan 0.000 0.519 12 R N 0.481 121.101 120.500 0.200 0.000 2.148 12 R HA -0.017 4.323 4.340 0.000 0.000 0.223 12 R C 1.457 177.813 176.300 0.095 0.000 1.088 12 R CA 0.782 56.953 56.100 0.118 0.000 0.985 12 R CB 0.126 30.473 30.300 0.078 0.000 0.880 12 R HN 0.152 nan 8.270 nan 0.000 0.451 13 G N -0.750 108.117 108.800 0.112 0.000 3.882 13 G HA2 0.072 4.032 3.960 0.000 0.000 0.283 13 G HA3 0.072 4.032 3.960 0.000 0.000 0.283 13 G C 0.087 174.978 174.900 -0.016 0.000 1.283 13 G CA -0.199 44.923 45.100 0.036 0.000 1.402 13 G HN 0.343 nan 8.290 nan 0.000 0.618 14 H N -1.129 117.958 119.070 0.030 0.000 1.975 14 H HA -0.113 4.443 4.556 0.000 0.000 0.133 14 H C 1.796 177.127 175.328 0.005 0.000 0.926 14 H CA 0.892 56.950 56.048 0.016 0.000 0.597 14 H CB 0.698 30.471 29.762 0.018 0.000 0.530 14 H HN 0.671 nan 8.280 nan 0.000 0.320 15 V N 1.135 121.132 119.914 0.139 0.000 2.956 15 V HA -0.306 3.814 4.120 0.000 0.000 0.165 15 V C 1.220 177.332 176.094 0.030 0.000 0.450 15 V CA 1.891 64.230 62.300 0.065 0.000 1.165 15 V CB -3.144 28.707 31.823 0.046 0.000 1.346 15 V HN 0.540 nan 8.190 nan 0.000 1.106 16 S N -0.982 114.735 115.700 0.029 0.000 2.503 16 S HA 0.625 5.095 4.470 0.000 0.000 0.217 16 S C 1.104 175.648 174.600 -0.094 0.000 0.999 16 S CA 0.551 58.736 58.200 -0.024 0.000 0.914 16 S CB 0.392 63.582 63.200 -0.016 0.000 0.782 16 S HN 2.395 nan 8.310 nan 0.000 0.520 17 A N 1.089 123.805 122.820 -0.173 0.000 2.350 17 A HA 0.611 4.931 4.320 0.000 0.000 0.293 17 A C 1.328 178.771 177.584 -0.235 0.000 1.231 17 A CA 0.028 51.857 52.037 -0.346 0.000 0.883 17 A CB -0.953 17.474 19.000 -0.955 0.000 1.133 17 A HN 1.398 nan 8.150 nan 0.000 0.533 18 G N 1.769 110.488 108.800 -0.134 0.000 2.184 18 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 18 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 18 G C 0.690 175.586 174.900 -0.006 0.000 0.995 18 G CA 0.690 45.759 45.100 -0.052 0.000 0.651 18 G HN 0.925 nan 8.290 nan 0.000 0.511 19 K N -1.021 119.367 120.400 -0.020 0.000 2.641 19 K HA 0.544 4.864 4.320 0.000 0.000 0.222 19 K C 1.538 178.104 176.600 -0.058 0.000 1.474 19 K CA 1.366 57.649 56.287 -0.007 0.000 0.873 19 K CB 0.216 32.712 32.500 -0.006 0.000 1.817 19 K HN 1.555 nan 8.250 nan 0.000 0.419 20 G N 1.194 109.945 108.800 -0.081 0.000 2.659 20 G HA2 -0.188 3.772 3.960 0.000 0.000 0.214 20 G HA3 -0.188 3.772 3.960 0.000 0.000 0.214 20 G C -1.066 173.772 174.900 -0.104 0.000 1.191 20 G CA 0.007 45.033 45.100 -0.124 0.000 1.141 20 G HN 0.403 nan 8.290 nan 0.000 0.581 21 R N 0.315 120.734 120.500 -0.134 0.000 2.546 21 R HA 0.577 4.917 4.340 0.000 0.000 0.266 21 R C 2.125 178.362 176.300 -0.105 0.000 1.086 21 R CA -0.454 55.586 56.100 -0.100 0.000 1.160 21 R CB 0.209 30.449 30.300 -0.099 0.000 1.138 21 R HN 0.373 nan 8.270 nan 0.000 0.567 22 I N 1.237 121.757 120.570 -0.084 0.000 2.069 22 I HA -0.191 3.979 4.170 0.000 0.000 0.237 22 I C 1.792 177.820 176.117 -0.148 0.000 1.053 22 I CA 2.146 63.398 61.300 -0.081 0.000 1.311 22 I CB -1.503 36.461 38.000 -0.060 0.000 1.030 22 I HN 0.881 nan 8.210 nan 0.000 0.398 23 G N 1.520 110.203 108.800 -0.194 0.000 3.262 23 G HA2 -0.039 3.921 3.960 0.000 0.000 0.228 23 G HA3 -0.039 3.921 3.960 0.000 0.000 0.228 23 G C 0.599 175.240 174.900 -0.431 0.000 1.197 23 G CA -0.282 44.613 45.100 -0.342 0.000 0.819 23 G HN 0.322 nan 8.290 nan 0.000 0.531 24 K N 1.177 121.405 120.400 -0.286 0.000 2.278 24 K HA 0.264 4.584 4.320 0.000 0.000 0.289 24 K C -0.029 176.541 176.600 -0.049 0.000 1.080 24 K CA 0.054 56.240 56.287 -0.169 0.000 0.934 24 K CB 0.439 32.830 32.500 -0.182 0.000 1.093 24 K HN 0.501 nan 8.250 nan 0.000 0.459 25 H N 0.796 119.881 119.070 0.026 0.000 3.980 25 H HA 0.271 4.827 4.556 0.000 0.000 0.225 25 H C 0.967 176.326 175.328 0.052 0.000 1.531 25 H CA -0.870 55.197 56.048 0.032 0.000 1.357 25 H CB 0.693 30.466 29.762 0.019 0.000 0.873 25 H HN 0.300 nan 8.280 nan 0.000 0.645 26 R N 1.375 121.990 120.500 0.193 0.000 2.313 26 R HA -0.031 4.309 4.340 0.000 0.000 0.199 26 R C 1.678 178.034 176.300 0.094 0.000 0.958 26 R CA 0.352 56.516 56.100 0.107 0.000 1.047 26 R CB 0.099 30.436 30.300 0.062 0.000 0.955 26 R HN 0.488 nan 8.270 nan 0.000 0.481 27 K N -0.571 119.894 120.400 0.110 0.000 2.097 27 K HA -0.192 4.128 4.320 0.000 0.000 0.205 27 K C 1.676 178.343 176.600 0.111 0.000 1.050 27 K CA 1.413 57.755 56.287 0.092 0.000 0.938 27 K CB -0.323 32.223 32.500 0.077 0.000 0.718 27 K HN 0.123 nan 8.250 nan 0.000 0.442 28 H N 2.527 121.610 119.070 0.021 0.000 2.299 28 H HA 0.009 4.565 4.556 0.000 0.000 0.302 28 H C -0.621 174.711 175.328 0.008 0.000 1.078 28 H CA 1.382 57.436 56.048 0.011 0.000 1.323 28 H CB -0.832 28.935 29.762 0.008 0.000 1.381 28 H HN 0.181 nan 8.280 nan 0.000 0.498 29 P HA 0.137 nan 4.420 nan 0.000 0.236 29 P C 0.139 177.391 177.300 -0.079 0.000 1.177 29 P CA 1.237 64.263 63.100 -0.124 0.000 0.773 29 P CB 0.028 31.698 31.700 -0.051 0.000 0.878 30 G N -0.319 108.462 108.800 -0.032 0.000 2.368 30 G HA2 0.030 3.990 3.960 0.000 0.000 0.290 30 G HA3 0.030 3.990 3.960 0.000 0.000 0.290 30 G C 0.708 175.595 174.900 -0.021 0.000 1.098 30 G CA 0.210 45.298 45.100 -0.020 0.000 1.073 30 G HN 0.641 nan 8.290 nan 0.000 0.511 31 G N -0.841 107.957 108.800 -0.004 0.000 4.951 31 G HA2 0.198 4.158 3.960 0.000 0.000 0.295 31 G HA3 0.198 4.158 3.960 0.000 0.000 0.295 31 G C 1.631 176.518 174.900 -0.021 0.000 1.540 31 G CA 1.691 46.784 45.100 -0.012 0.000 1.044 31 G HN 2.459 nan 8.290 nan 0.000 0.731 32 G N -2.172 106.606 108.800 -0.037 0.000 4.315 32 G HA2 0.484 4.444 3.960 0.000 0.000 0.190 32 G HA3 0.484 4.444 3.960 0.000 0.000 0.190 32 G C 0.473 175.346 174.900 -0.045 0.000 1.222 32 G CA 0.901 45.979 45.100 -0.036 0.000 1.019 32 G HN 0.696 nan 8.290 nan 0.000 0.362 33 M N 0.809 120.378 119.600 -0.052 0.000 2.840 33 M HA 0.883 5.363 4.480 0.000 0.000 0.283 33 M C -0.102 176.152 176.300 -0.076 0.000 1.136 33 M CA -0.721 54.545 55.300 -0.056 0.000 0.857 33 M CB 1.066 33.635 32.600 -0.051 0.000 1.644 33 M HN 0.665 nan 8.290 nan 0.000 0.520 34 A N -0.931 121.842 122.820 -0.078 0.000 2.610 34 A HA 0.788 5.108 4.320 0.000 0.000 0.291 34 A C -0.313 177.225 177.584 -0.077 0.000 1.086 34 A CA -0.120 51.855 52.037 -0.104 0.000 0.677 34 A CB 1.002 19.915 19.000 -0.145 0.000 1.278 34 A HN 0.843 nan 8.150 nan 0.000 0.414 35 G N -0.505 108.245 108.800 -0.083 0.000 2.773 35 G HA2 0.487 4.447 3.960 0.000 0.000 0.186 35 G HA3 0.487 4.447 3.960 0.000 0.000 0.186 35 G C 0.855 175.760 174.900 0.007 0.000 1.411 35 G CA 0.434 45.505 45.100 -0.049 0.000 1.054 35 G HN 1.517 nan 8.290 nan 0.000 0.579 36 G N -0.834 107.980 108.800 0.022 0.000 2.662 36 G HA2 0.260 4.220 3.960 0.000 0.000 0.207 36 G HA3 0.260 4.220 3.960 0.000 0.000 0.207 36 G C 0.877 175.856 174.900 0.132 0.000 1.154 36 G CA 1.039 46.184 45.100 0.074 0.000 0.837 36 G HN 0.705 nan 8.290 nan 0.000 0.580 37 E N 0.215 120.463 120.200 0.081 0.000 3.388 37 E HA 0.377 4.727 4.350 0.000 0.000 0.271 37 E C -0.323 176.321 176.600 0.073 0.000 0.808 37 E CA -0.774 55.695 56.400 0.115 0.000 1.710 37 E CB -0.182 29.582 29.700 0.106 0.000 1.831 37 E HN 0.464 nan 8.360 nan 0.000 0.541 38 H N -1.066 118.024 119.070 0.034 0.000 2.511 38 H HA 0.646 5.202 4.556 0.000 0.000 0.346 38 H C -0.941 174.373 175.328 -0.023 0.000 1.128 38 H CA -0.462 55.574 56.048 -0.020 0.000 1.342 38 H CB 1.028 30.758 29.762 -0.055 0.000 1.470 38 H HN 0.603 nan 8.280 nan 0.000 0.546 39 H N 0.053 119.040 119.070 -0.138 0.000 3.003 39 H HA 0.221 4.777 4.556 0.000 0.000 0.327 39 H C -0.991 174.179 175.328 -0.264 0.000 1.353 39 H CA -0.776 55.129 56.048 -0.238 0.000 1.142 39 H CB 1.044 30.718 29.762 -0.146 0.000 1.864 39 H HN 0.798 nan 8.280 nan 0.000 0.529 40 H N 1.637 120.523 119.070 -0.306 0.000 2.546 40 H HA 0.186 4.743 4.556 0.000 0.000 0.365 40 H C 0.291 175.643 175.328 0.039 0.000 1.220 40 H CA 0.128 56.107 56.048 -0.114 0.000 1.386 40 H CB 0.811 30.463 29.762 -0.182 0.000 1.510 40 H HN 0.686 nan 8.280 nan 0.000 0.591 41 R N 0.654 121.243 120.500 0.148 0.000 1.620 41 R HA -0.177 4.163 4.340 0.000 0.000 0.183 41 R C -0.204 176.144 176.300 0.080 0.000 0.543 41 R CA 0.644 56.801 56.100 0.095 0.000 0.340 41 R CB -2.261 28.089 30.300 0.083 0.000 1.560 41 R HN 0.510 nan 8.270 nan 0.000 0.569 42 I N -3.556 117.045 120.570 0.052 0.000 3.294 42 I HA 0.342 4.512 4.170 0.000 0.000 0.311 42 I C -0.062 176.026 176.117 -0.049 0.000 1.111 42 I CA -1.353 59.952 61.300 0.007 0.000 0.976 42 I CB 1.778 39.778 38.000 0.001 0.000 1.260 42 I HN 0.026 nan 8.210 nan 0.000 0.474 43 N N 2.465 121.115 118.700 -0.084 0.000 2.968 43 N HA 0.136 4.876 4.740 0.000 0.000 0.271 43 N C -0.308 175.071 175.510 -0.218 0.000 1.174 43 N CA -0.062 52.917 53.050 -0.119 0.000 1.096 43 N CB 0.409 38.834 38.487 -0.104 0.000 1.403 43 N HN 0.699 nan 8.380 nan 0.000 0.522 44 M N 1.115 120.537 119.600 -0.296 0.000 2.788 44 M HA 0.092 4.572 4.480 0.000 0.000 0.182 44 M C 0.299 176.275 176.300 -0.540 0.000 2.041 44 M CA 0.593 55.514 55.300 -0.631 0.000 1.336 44 M CB -0.733 31.588 32.600 -0.465 0.000 1.280 44 M HN 0.346 nan 8.290 nan 0.000 0.610 45 D N 0.961 121.211 120.400 -0.250 0.000 3.393 45 D HA -0.247 4.393 4.640 0.000 0.000 0.178 45 D C -0.714 175.605 176.300 0.032 0.000 1.201 45 D CA 1.932 55.886 54.000 -0.076 0.000 1.086 45 D CB -0.419 40.360 40.800 -0.035 0.000 0.568 45 D HN 0.283 nan 8.370 nan 0.000 0.637 46 K N 0.971 121.438 120.400 0.112 0.000 2.778 46 K HA 0.276 4.596 4.320 0.000 0.000 0.238 46 K C -0.954 175.825 176.600 0.298 0.000 1.233 46 K CA -0.181 56.232 56.287 0.210 0.000 1.195 46 K CB -0.347 32.238 32.500 0.142 0.000 1.743 46 K HN 0.363 nan 8.250 nan 0.000 0.418 47 Y N -1.888 118.469 120.300 0.096 0.000 2.300 47 Y HA 0.163 4.713 4.550 0.000 0.000 0.328 47 Y C 1.468 177.476 175.900 0.180 0.000 1.270 47 Y CA -0.702 57.435 58.100 0.063 0.000 1.352 47 Y CB 0.722 39.149 38.460 -0.055 0.000 1.286 47 Y HN 0.487 nan 8.280 nan 0.000 0.536 48 H N -0.503 118.632 119.070 0.109 0.000 2.516 48 H HA 0.430 4.986 4.556 0.000 0.000 0.284 48 H C -2.224 173.035 175.328 -0.115 0.000 0.999 48 H CA -0.648 55.440 56.048 0.066 0.000 1.303 48 H CB -1.093 28.711 29.762 0.071 0.000 1.452 48 H HN 0.434 nan 8.280 nan 0.000 0.530 49 P HA 0.280 nan 4.420 nan 0.000 0.286 49 P C 1.166 177.880 177.300 -0.977 0.000 1.293 49 P CA 1.120 63.896 63.100 -0.539 0.000 0.770 49 P CB 0.644 32.099 31.700 -0.408 0.000 1.206 50 G N -2.359 106.062 108.800 -0.632 0.000 3.211 50 G HA2 -0.194 3.766 3.960 0.000 0.000 0.206 50 G HA3 -0.194 3.766 3.960 0.000 0.000 0.206 50 G C -0.406 174.232 174.900 -0.437 0.000 1.418 50 G CA -0.434 44.276 45.100 -0.649 0.000 0.958 50 G HN 0.438 nan 8.290 nan 0.000 0.567 51 Y N 0.466 120.683 120.300 -0.137 0.000 2.550 51 Y HA 0.462 5.012 4.550 0.000 0.000 0.343 51 Y C 1.263 177.241 175.900 0.129 0.000 1.245 51 Y CA 0.858 58.952 58.100 -0.010 0.000 1.462 51 Y CB 0.103 38.558 38.460 -0.009 0.000 1.340 51 Y HN 0.942 nan 8.280 nan 0.000 0.604 52 F N -0.157 119.869 119.950 0.126 0.000 2.513 52 F HA -0.352 4.175 4.527 0.000 0.000 0.739 52 F C 1.753 177.573 175.800 0.034 0.000 0.486 52 F CA 2.671 60.710 58.000 0.065 0.000 0.827 52 F CB -1.373 37.657 39.000 0.049 0.000 1.663 52 F HN 0.897 nan 8.300 nan 0.000 0.276 53 G N 0.441 109.263 108.800 0.035 0.000 2.812 53 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 53 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 53 G C 0.321 175.178 174.900 -0.071 0.000 1.275 53 G CA 0.194 45.255 45.100 -0.064 0.000 0.769 53 G HN 0.694 nan 8.290 nan 0.000 0.527 54 K N 1.270 121.504 120.400 -0.276 0.000 2.412 54 K HA 0.457 4.777 4.320 0.000 0.000 0.284 54 K C -0.025 176.627 176.600 0.086 0.000 1.046 54 K CA -0.016 56.173 56.287 -0.162 0.000 0.999 54 K CB 1.838 34.137 32.500 -0.336 0.000 0.941 54 K HN 0.207 nan 8.250 nan 0.000 0.474 55 V N 2.099 122.048 119.914 0.058 0.000 2.472 55 V HA 0.642 4.762 4.120 0.000 0.000 0.290 55 V C 0.498 176.636 176.094 0.073 0.000 1.037 55 V CA -0.371 61.975 62.300 0.078 0.000 0.908 55 V CB 1.082 32.931 31.823 0.044 0.000 0.985 55 V HN 1.048 nan 8.190 nan 0.000 0.454 56 G N 4.115 112.962 108.800 0.079 0.000 2.675 56 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 56 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 56 G C -0.910 174.039 174.900 0.082 0.000 1.215 56 G CA -0.388 44.751 45.100 0.065 0.000 0.777 56 G HN 0.912 nan 8.290 nan 0.000 0.638 57 M N 2.144 121.783 119.600 0.065 0.000 3.028 57 M HA 0.496 4.976 4.480 0.000 0.000 0.296 57 M C 0.630 176.979 176.300 0.081 0.000 1.314 57 M CA -0.493 54.845 55.300 0.064 0.000 1.383 57 M CB -0.396 32.227 32.600 0.037 0.000 1.128 57 M HN 0.438 nan 8.290 nan 0.000 0.544 58 R N 2.488 123.054 120.500 0.110 0.000 2.254 58 R HA 0.560 4.900 4.340 0.000 0.000 0.318 58 R C -1.471 174.980 176.300 0.252 0.000 1.031 58 R CA -0.339 55.848 56.100 0.144 0.000 0.905 58 R CB 1.153 31.525 30.300 0.120 0.000 1.050 58 R HN 0.512 nan 8.270 nan 0.000 0.456 59 Y N 1.919 122.263 120.300 0.074 0.000 2.641 59 Y HA 0.087 4.637 4.550 0.000 0.000 0.333 59 Y C -0.148 175.835 175.900 0.139 0.000 1.174 59 Y CA -2.142 56.016 58.100 0.097 0.000 1.057 59 Y CB 0.770 39.224 38.460 -0.010 0.000 1.322 59 Y HN 0.487 nan 8.280 nan 0.000 0.457 60 F N -0.300 119.485 119.950 -0.276 0.000 2.661 60 F HA 0.133 4.661 4.527 0.000 0.000 0.298 60 F C 0.974 176.712 175.800 -0.103 0.000 1.137 60 F CA 1.122 59.011 58.000 -0.186 0.000 1.454 60 F CB -0.296 38.566 39.000 -0.230 0.000 1.103 60 F HN 0.498 nan 8.300 nan 0.000 0.577 61 H N 0.071 118.734 119.070 -0.677 0.000 2.448 61 H HA 0.180 4.736 4.556 0.000 0.000 0.292 61 H C 0.801 176.161 175.328 0.054 0.000 1.035 61 H CA 0.850 56.728 56.048 -0.283 0.000 1.349 61 H CB 0.033 29.669 29.762 -0.210 0.000 1.425 61 H HN -0.030 nan 8.280 nan 0.000 0.539 62 K N 2.139 122.633 120.400 0.157 0.000 2.319 62 K HA 0.096 4.416 4.320 0.000 0.000 0.237 62 K C -0.457 176.164 176.600 0.034 0.000 1.113 62 K CA -0.088 56.225 56.287 0.044 0.000 1.072 62 K CB 0.021 32.527 32.500 0.010 0.000 1.734 62 K HN 0.655 nan 8.250 nan 0.000 0.429 63 Q N 0.017 119.849 119.800 0.053 0.000 2.389 63 Q HA 0.161 4.501 4.340 0.000 0.000 0.430 63 Q C -0.763 175.252 176.000 0.026 0.000 0.548 63 Q CA -0.836 54.986 55.803 0.033 0.000 0.974 63 Q CB 0.569 29.333 28.738 0.043 0.000 1.259 63 Q HN 0.078 nan 8.270 nan 0.000 0.307 64 Q N 0.413 120.215 119.800 0.003 0.000 2.392 64 Q HA 0.424 4.764 4.340 0.000 0.000 0.262 64 Q C -0.045 175.910 176.000 -0.074 0.000 1.003 64 Q CA 1.675 57.459 55.803 -0.032 0.000 0.888 64 Q CB 0.738 29.460 28.738 -0.026 0.000 1.260 64 Q HN 0.967 nan 8.270 nan 0.000 0.435 65 A N 2.301 125.017 122.820 -0.173 0.000 3.172 65 A HA -0.284 4.036 4.320 0.000 0.000 0.263 65 A C -0.268 176.942 177.584 -0.623 0.000 1.215 65 A CA 1.350 53.145 52.037 -0.403 0.000 1.065 65 A CB -2.867 15.981 19.000 -0.253 0.000 1.148 65 A HN 0.916 nan 8.150 nan 0.000 0.904 66 H N -0.689 118.167 119.070 -0.355 0.000 2.934 66 H HA 0.547 5.103 4.556 0.000 0.000 0.273 66 H C -0.000 175.252 175.328 -0.127 0.000 1.121 66 H CA -0.009 55.935 56.048 -0.173 0.000 1.451 66 H CB -0.136 29.637 29.762 0.019 0.000 1.469 66 H HN 0.313 nan 8.280 nan 0.000 0.476 67 F N 4.316 124.367 119.950 0.168 0.000 2.443 67 F HA 0.062 4.589 4.527 0.000 0.000 0.353 67 F C 0.548 176.490 175.800 0.235 0.000 1.101 67 F CA -0.345 57.763 58.000 0.179 0.000 1.226 67 F CB 0.593 39.668 39.000 0.125 0.000 1.140 67 F HN 0.485 nan 8.300 nan 0.000 0.557 68 W N 3.724 125.064 121.300 0.067 0.000 2.283 68 W HA 0.332 4.992 4.660 0.000 0.000 0.341 68 W C -0.794 175.537 176.519 -0.314 0.000 1.206 68 W CA -1.069 56.267 57.345 -0.016 0.000 1.294 68 W CB 1.398 30.864 29.460 0.010 0.000 1.154 68 W HN 0.388 nan 8.180 nan 0.000 0.613 69 K N 3.554 123.578 120.400 -0.627 0.000 2.118 69 K HA 0.532 4.852 4.320 0.000 0.000 0.254 69 K C -2.519 173.849 176.600 -0.387 0.000 0.961 69 K CA -1.867 54.129 56.287 -0.486 0.000 0.876 69 K CB 0.094 32.444 32.500 -0.249 0.000 1.077 69 K HN 0.088 nan 8.250 nan 0.000 0.440 70 P HA 0.102 nan 4.420 nan 0.000 0.279 70 P C -0.575 176.687 177.300 -0.063 0.000 1.252 70 P CA -0.824 62.233 63.100 -0.071 0.000 0.811 70 P CB 0.901 32.579 31.700 -0.036 0.000 1.035 71 V N 0.146 120.055 119.914 -0.007 0.000 2.356 71 V HA 0.472 4.592 4.120 0.000 0.000 0.258 71 V C 0.011 176.112 176.094 0.011 0.000 1.065 71 V CA -0.101 62.202 62.300 0.004 0.000 0.935 71 V CB -0.284 31.561 31.823 0.038 0.000 1.061 71 V HN 0.442 nan 8.190 nan 0.000 0.484 72 L N 4.554 125.782 121.223 0.008 0.000 2.564 72 L HA 0.489 4.829 4.340 0.000 0.000 0.259 72 L C -0.438 176.446 176.870 0.023 0.000 1.101 72 L CA 0.001 54.851 54.840 0.018 0.000 0.900 72 L CB 1.023 43.091 42.059 0.015 0.000 1.110 72 L HN 0.740 nan 8.230 nan 0.000 0.468 73 N N 2.169 120.887 118.700 0.030 0.000 2.463 73 N HA 0.289 5.029 4.740 0.000 0.000 0.270 73 N C 1.031 176.572 175.510 0.050 0.000 1.205 73 N CA -0.478 52.593 53.050 0.035 0.000 0.974 73 N CB 1.342 39.852 38.487 0.037 0.000 1.197 73 N HN 0.576 nan 8.380 nan 0.000 0.504 74 L N -0.099 121.153 121.223 0.048 0.000 2.131 74 L HA 0.017 4.357 4.340 0.000 0.000 0.206 74 L C 1.374 178.313 176.870 0.116 0.000 1.087 74 L CA 1.539 56.414 54.840 0.059 0.000 0.767 74 L CB -1.370 40.698 42.059 0.016 0.000 0.917 74 L HN 0.589 nan 8.230 nan 0.000 0.441 75 D N 0.522 120.989 120.400 0.113 0.000 2.301 75 D HA -0.171 4.469 4.640 0.000 0.000 0.206 75 D C 1.988 178.393 176.300 0.175 0.000 0.979 75 D CA 0.467 54.576 54.000 0.182 0.000 0.874 75 D CB 0.091 40.967 40.800 0.127 0.000 0.968 75 D HN 0.348 nan 8.370 nan 0.000 0.510 76 K N 0.400 120.864 120.400 0.106 0.000 2.148 76 K HA -0.004 4.316 4.320 0.000 0.000 0.204 76 K C 2.407 179.047 176.600 0.067 0.000 1.050 76 K CA 0.367 56.697 56.287 0.072 0.000 0.942 76 K CB -0.033 32.497 32.500 0.050 0.000 0.724 76 K HN 0.114 nan 8.250 nan 0.000 0.446 77 L N 0.157 121.434 121.223 0.090 0.000 2.056 77 L HA -0.150 4.190 4.340 0.000 0.000 0.207 77 L C 2.174 179.106 176.870 0.103 0.000 1.078 77 L CA 1.216 56.106 54.840 0.084 0.000 0.749 77 L CB -0.344 41.772 42.059 0.096 0.000 0.901 77 L HN 0.445 nan 8.230 nan 0.000 0.433 78 W N 0.079 121.376 121.300 -0.005 0.000 2.374 78 W HA -0.229 4.431 4.660 0.000 0.000 0.288 78 W C 2.173 178.696 176.519 0.006 0.000 1.218 78 W CA 1.514 58.857 57.345 -0.003 0.000 1.245 78 W CB -0.168 29.291 29.460 -0.000 0.000 1.126 78 W HN 0.229 nan 8.180 nan 0.000 0.545 79 T N 1.214 115.700 114.554 -0.114 0.000 2.881 79 T HA -0.235 4.115 4.350 0.000 0.000 0.270 79 T C 1.697 176.249 174.700 -0.246 0.000 1.068 79 T CA 1.536 63.530 62.100 -0.177 0.000 1.131 79 T CB -0.285 68.562 68.868 -0.035 0.000 0.871 79 T HN 0.090 nan 8.240 nan 0.000 0.479 80 L N 0.788 121.883 121.223 -0.214 0.000 2.270 80 L HA 0.215 4.555 4.340 0.000 0.000 0.210 80 L C 1.923 178.640 176.870 -0.254 0.000 1.104 80 L CA 1.041 55.773 54.840 -0.180 0.000 0.804 80 L CB -0.429 41.566 42.059 -0.106 0.000 0.937 80 L HN 0.221 nan 8.230 nan 0.000 0.450 81 I N 1.327 121.641 120.570 -0.427 0.000 2.179 81 I HA -0.138 4.032 4.170 0.000 0.000 0.242 81 I C -0.371 175.485 176.117 -0.435 0.000 1.088 81 I CA 1.292 62.295 61.300 -0.495 0.000 1.357 81 I CB -2.842 34.691 38.000 -0.778 0.000 1.051 81 I HN 0.291 nan 8.210 nan 0.000 0.409 82 P HA -0.058 nan 4.420 nan 0.000 0.242 82 P C 1.156 178.383 177.300 -0.121 0.000 1.197 82 P CA 1.077 64.037 63.100 -0.233 0.000 0.765 82 P CB 0.373 31.946 31.700 -0.212 0.000 0.936 83 E N 0.493 120.613 120.200 -0.132 0.000 2.075 83 E HA 0.035 4.385 4.350 0.000 0.000 0.193 83 E C 0.136 176.708 176.600 -0.046 0.000 0.950 83 E CA 0.492 56.846 56.400 -0.076 0.000 0.859 83 E CB -0.423 29.230 29.700 -0.077 0.000 0.846 83 E HN -0.059 nan 8.360 nan 0.000 0.467 84 D N 0.836 121.205 120.400 -0.052 0.000 2.350 84 D HA 0.164 4.804 4.640 0.000 0.000 0.249 84 D C -0.547 175.770 176.300 0.029 0.000 1.119 84 D CA 0.130 54.118 54.000 -0.020 0.000 0.886 84 D CB 1.186 41.966 40.800 -0.034 0.000 1.195 84 D HN -0.122 nan 8.370 nan 0.000 0.437 85 K N 1.935 122.369 120.400 0.056 0.000 3.045 85 K HA 0.243 4.564 4.320 0.000 0.000 0.214 85 K C 0.995 177.644 176.600 0.081 0.000 1.213 85 K CA -0.207 56.157 56.287 0.129 0.000 1.111 85 K CB 0.448 33.010 32.500 0.104 0.000 1.454 85 K HN 0.214 nan 8.250 nan 0.000 0.498 86 R N -0.148 120.378 120.500 0.044 0.000 2.075 86 R HA 0.070 4.410 4.340 0.000 0.000 0.220 86 R C -0.028 176.283 176.300 0.019 0.000 1.118 86 R CA 0.809 56.921 56.100 0.021 0.000 0.986 86 R CB 0.137 30.436 30.300 -0.002 0.000 0.884 86 R HN 0.318 nan 8.270 nan 0.000 0.439 87 D N 0.346 120.741 120.400 -0.007 0.000 2.414 87 D HA 0.033 4.673 4.640 0.000 0.000 0.251 87 D C -0.135 176.136 176.300 -0.047 0.000 1.252 87 D CA -0.156 53.810 54.000 -0.056 0.000 0.999 87 D CB 0.586 41.305 40.800 -0.134 0.000 1.093 87 D HN -0.062 nan 8.370 nan 0.000 0.515 88 Q N -0.448 119.296 119.800 -0.094 0.000 2.199 88 Q HA 0.356 4.696 4.340 0.000 0.000 0.232 88 Q C -1.527 174.365 176.000 -0.180 0.000 0.969 88 Q CA -0.616 55.173 55.803 -0.024 0.000 0.925 88 Q CB 0.695 29.429 28.738 -0.005 0.000 1.198 88 Q HN 0.464 nan 8.270 nan 0.000 0.494 89 Y N 2.066 122.391 120.300 0.043 0.000 2.327 89 Y HA 0.218 4.768 4.550 0.000 0.000 0.325 89 Y C -0.341 175.584 175.900 0.041 0.000 0.999 89 Y CA -0.537 57.596 58.100 0.054 0.000 1.195 89 Y CB 1.344 39.836 38.460 0.053 0.000 1.132 89 Y HN 0.633 nan 8.280 nan 0.000 0.455 90 L N 1.919 123.216 121.223 0.122 0.000 2.327 90 L HA 0.213 4.553 4.340 0.000 0.000 0.192 90 L C 1.561 178.494 176.870 0.105 0.000 1.158 90 L CA 1.202 56.096 54.840 0.090 0.000 0.813 90 L CB -0.396 41.690 42.059 0.044 0.000 1.021 90 L HN 0.418 nan 8.230 nan 0.000 0.481 91 K N -1.011 119.440 120.400 0.086 0.000 2.103 91 K HA 0.195 4.515 4.320 0.000 0.000 0.215 91 K C 0.759 177.477 176.600 0.197 0.000 1.027 91 K CA 0.452 56.799 56.287 0.100 0.000 0.953 91 K CB -0.661 31.862 32.500 0.038 0.000 0.904 91 K HN 0.084 nan 8.250 nan 0.000 0.454 92 S N -1.221 114.559 115.700 0.133 0.000 2.704 92 S HA 0.767 5.237 4.470 0.000 0.000 0.305 92 S C -1.637 172.930 174.600 -0.055 0.000 1.107 92 S CA -0.521 57.705 58.200 0.043 0.000 0.993 92 S CB 1.504 64.825 63.200 0.202 0.000 1.110 92 S HN 0.331 nan 8.310 nan 0.000 0.534 93 A N 2.319 125.032 122.820 -0.178 0.000 2.741 93 A HA 0.593 4.913 4.320 0.000 0.000 0.298 93 A C -0.391 177.128 177.584 -0.108 0.000 1.153 93 A CA -0.563 51.419 52.037 -0.092 0.000 0.816 93 A CB 0.555 19.524 19.000 -0.053 0.000 1.396 93 A HN 0.582 nan 8.150 nan 0.000 0.407 94 S N 1.293 116.965 115.700 -0.047 0.000 2.669 94 S HA 0.551 5.021 4.470 0.000 0.000 0.270 94 S C 0.193 174.784 174.600 -0.017 0.000 1.225 94 S CA -0.619 57.563 58.200 -0.031 0.000 0.991 94 S CB 1.120 64.341 63.200 0.035 0.000 0.987 94 S HN 0.660 nan 8.310 nan 0.000 0.552 95 K N 1.141 121.533 120.400 -0.014 0.000 2.185 95 K HA 0.252 4.572 4.320 0.000 0.000 0.240 95 K C 1.210 177.810 176.600 0.000 0.000 0.983 95 K CA -0.534 55.748 56.287 -0.009 0.000 0.873 95 K CB 1.358 33.850 32.500 -0.013 0.000 1.118 95 K HN 0.843 nan 8.250 nan 0.000 0.441 96 E N 0.852 121.052 120.200 -0.000 0.000 2.000 96 E HA -0.144 4.207 4.350 0.000 0.000 0.199 96 E C 0.197 176.796 176.600 -0.003 0.000 1.011 96 E CA 1.899 58.299 56.400 0.001 0.000 0.836 96 E CB -0.042 29.653 29.700 -0.008 0.000 0.778 96 E HN 0.588 nan 8.360 nan 0.000 0.462 97 T N 0.254 114.801 114.554 -0.011 0.000 3.366 97 T HA 0.397 4.747 4.350 0.000 0.000 0.249 97 T C 0.626 175.320 174.700 -0.010 0.000 1.028 97 T CA 0.245 62.337 62.100 -0.012 0.000 0.938 97 T CB 0.573 69.430 68.868 -0.019 0.000 1.046 97 T HN 0.325 nan 8.240 nan 0.000 0.587 98 A N 2.540 125.355 122.820 -0.010 0.000 1.938 98 A HA 0.324 4.644 4.320 0.000 0.000 0.207 98 A C -0.464 177.113 177.584 -0.012 0.000 1.292 98 A CA 0.037 52.066 52.037 -0.012 0.000 0.700 98 A CB -0.924 18.067 19.000 -0.015 0.000 0.947 98 A HN 0.351 nan 8.150 nan 0.000 0.476 99 P HA 0.192 nan 4.420 nan 0.000 0.245 99 P C -0.317 176.979 177.300 -0.006 0.000 1.206 99 P CA 0.645 63.736 63.100 -0.014 0.000 0.781 99 P CB 0.453 32.142 31.700 -0.017 0.000 0.994 100 V N -0.434 119.479 119.914 -0.001 0.000 2.864 100 V HA 0.278 4.398 4.120 0.000 0.000 0.314 100 V C 0.878 176.974 176.094 0.003 0.000 1.073 100 V CA -0.747 61.556 62.300 0.004 0.000 0.956 100 V CB 2.062 33.890 31.823 0.009 0.000 1.023 100 V HN -0.250 nan 8.190 nan 0.000 0.435 101 I N 0.670 121.244 120.570 0.008 0.000 6.654 101 I HA 0.404 4.574 4.170 0.000 0.000 0.186 101 I C 1.379 177.503 176.117 0.011 0.000 0.989 101 I CA 0.307 61.612 61.300 0.009 0.000 1.796 101 I CB -0.134 37.874 38.000 0.013 0.000 1.389 101 I HN 0.788 nan 8.210 nan 0.000 0.543 102 D N -1.062 119.351 120.400 0.022 0.000 4.428 102 D HA -0.307 4.333 4.640 0.000 0.000 0.207 102 D C 1.314 177.624 176.300 0.017 0.000 0.964 102 D CA 2.170 56.191 54.000 0.034 0.000 2.109 102 D CB -1.595 39.227 40.800 0.036 0.000 1.140 102 D HN 0.534 nan 8.370 nan 0.000 0.408 103 T N 2.022 116.571 114.554 -0.008 0.000 4.099 103 T HA 0.296 4.646 4.350 0.000 0.000 0.223 103 T C 1.300 175.979 174.700 -0.036 0.000 0.968 103 T CA -0.215 61.862 62.100 -0.037 0.000 0.966 103 T CB -0.525 68.312 68.868 -0.050 0.000 1.328 103 T HN 0.137 nan 8.240 nan 0.000 0.783 104 L N 0.857 122.067 121.223 -0.022 0.000 2.416 104 L HA 0.440 4.780 4.340 0.000 0.000 0.188 104 L C 2.686 179.540 176.870 -0.026 0.000 1.145 104 L CA 1.347 56.174 54.840 -0.022 0.000 0.826 104 L CB -1.620 40.433 42.059 -0.009 0.000 1.064 104 L HN 0.505 nan 8.230 nan 0.000 0.490 105 A N 0.165 122.978 122.820 -0.012 0.000 1.878 105 A HA 0.244 4.564 4.320 0.000 0.000 0.213 105 A C 1.402 178.981 177.584 -0.009 0.000 1.192 105 A CA 0.703 52.737 52.037 -0.004 0.000 0.619 105 A CB -0.713 18.295 19.000 0.013 0.000 0.837 105 A HN 0.331 nan 8.150 nan 0.000 0.446 106 A N -0.591 122.227 122.820 -0.004 0.000 2.555 106 A HA 0.407 4.727 4.320 0.000 0.000 0.233 106 A C 1.609 179.124 177.584 -0.115 0.000 1.060 106 A CA 0.334 52.366 52.037 -0.008 0.000 0.759 106 A CB -0.345 18.653 19.000 -0.004 0.000 0.995 106 A HN 0.790 nan 8.150 nan 0.000 0.506 107 G N 0.722 109.428 108.800 -0.156 0.000 2.552 107 G HA2 0.043 4.003 3.960 0.000 0.000 0.216 107 G HA3 0.043 4.003 3.960 0.000 0.000 0.216 107 G C 0.641 175.320 174.900 -0.368 0.000 1.240 107 G CA 1.565 46.407 45.100 -0.430 0.000 0.796 107 G HN 1.005 nan 8.290 nan 0.000 0.568 108 Y N -1.456 118.685 120.300 -0.264 0.000 2.593 108 Y HA 0.705 5.255 4.550 0.000 0.000 0.330 108 Y C 0.167 175.922 175.900 -0.241 0.000 1.223 108 Y CA -1.707 56.172 58.100 -0.368 0.000 1.350 108 Y CB 1.106 39.397 38.460 -0.281 0.000 1.499 108 Y HN 0.274 nan 8.280 nan 0.000 0.554 109 G N 1.343 110.133 108.800 -0.018 0.000 2.267 109 G HA2 0.421 4.382 3.960 0.000 0.000 0.285 109 G HA3 0.421 4.382 3.960 0.000 0.000 0.285 109 G C -1.448 173.505 174.900 0.089 0.000 1.323 109 G CA -1.136 43.967 45.100 0.005 0.000 1.306 109 G HN 0.559 nan 8.290 nan 0.000 0.617 110 K N 0.888 121.405 120.400 0.195 0.000 2.720 110 K HA 0.751 5.071 4.320 0.000 0.000 0.281 110 K C -0.627 176.025 176.600 0.087 0.000 1.019 110 K CA -0.921 55.466 56.287 0.166 0.000 1.088 110 K CB 1.760 34.369 32.500 0.182 0.000 1.449 110 K HN 0.418 nan 8.250 nan 0.000 0.542 111 I N 0.922 121.533 120.570 0.069 0.000 2.610 111 I HA 0.172 4.342 4.170 0.000 0.000 0.289 111 I C -1.323 174.814 176.117 0.034 0.000 1.163 111 I CA -0.537 60.788 61.300 0.043 0.000 1.044 111 I CB 1.047 39.068 38.000 0.035 0.000 1.251 111 I HN 0.447 nan 8.210 nan 0.000 0.424 112 L N 6.487 127.725 121.223 0.025 0.000 2.650 112 L HA 0.738 5.078 4.340 0.000 0.000 0.207 112 L C 1.402 178.278 176.870 0.010 0.000 1.508 112 L CA 0.516 55.365 54.840 0.016 0.000 2.903 112 L CB -0.866 41.198 42.059 0.009 0.000 2.706 112 L HN 0.603 nan 8.230 nan 0.000 0.946 113 G N -0.414 108.390 108.800 0.007 0.000 2.481 113 G HA2 0.205 4.165 3.960 0.000 0.000 0.251 113 G HA3 0.205 4.165 3.960 0.000 0.000 0.251 113 G C 0.129 175.031 174.900 0.004 0.000 1.492 113 G CA -0.327 44.775 45.100 0.003 0.000 1.060 113 G HN 0.095 nan 8.290 nan 0.000 0.553 114 K N -0.463 119.939 120.400 0.003 0.000 2.916 114 K HA 0.466 4.786 4.320 0.000 0.000 0.320 114 K C 0.623 177.226 176.600 0.004 0.000 1.032 114 K CA 0.619 56.907 56.287 0.002 0.000 1.074 114 K CB -0.803 31.698 32.500 0.001 0.000 1.192 114 K HN 1.429 nan 8.250 nan 0.000 0.468 115 G N 0.938 109.741 108.800 0.004 0.000 3.172 115 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 115 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 115 G C -0.899 174.001 174.900 -0.000 0.000 1.009 115 G CA -0.659 44.445 45.100 0.006 0.000 0.787 115 G HN 0.393 nan 8.290 nan 0.000 0.559 116 R N 1.391 121.891 120.500 -0.001 0.000 2.343 116 R HA 0.266 4.606 4.340 0.000 0.000 0.326 116 R C 1.082 177.376 176.300 -0.009 0.000 1.055 116 R CA -0.353 55.743 56.100 -0.006 0.000 0.961 116 R CB 0.769 31.067 30.300 -0.005 0.000 0.978 116 R HN 0.577 nan 8.270 nan 0.000 0.443 117 I N 5.179 125.737 120.570 -0.020 0.000 2.529 117 I HA 0.130 4.300 4.170 0.000 0.000 0.284 117 I C -1.633 174.460 176.117 -0.039 0.000 1.082 117 I CA -1.872 59.408 61.300 -0.032 0.000 1.406 117 I CB 1.048 39.020 38.000 -0.048 0.000 1.405 117 I HN 0.416 nan 8.210 nan 0.000 0.548 118 P HA 0.075 nan 4.420 nan 0.000 0.273 118 P C -0.872 176.372 177.300 -0.093 0.000 1.250 118 P CA -0.410 62.661 63.100 -0.047 0.000 0.793 118 P CB 0.310 31.997 31.700 -0.022 0.000 1.011 119 N N 0.517 119.168 118.700 -0.081 0.000 2.605 119 N HA 0.173 4.913 4.740 0.000 0.000 0.258 119 N C -1.257 174.154 175.510 -0.166 0.000 1.156 119 N CA -0.198 52.792 53.050 -0.100 0.000 1.008 119 N CB -0.018 38.435 38.487 -0.058 0.000 1.354 119 N HN 0.017 nan 8.380 nan 0.000 0.509 120 V N 5.146 124.894 119.914 -0.277 0.000 2.325 120 V HA 0.284 4.404 4.120 0.000 0.000 0.280 120 V C -2.019 173.840 176.094 -0.391 0.000 1.016 120 V CA -1.345 60.654 62.300 -0.502 0.000 0.818 120 V CB 1.414 32.683 31.823 -0.923 0.000 1.019 120 V HN 0.516 nan 8.190 nan 0.000 0.434 121 P HA 0.108 nan 4.420 nan 0.000 0.237 121 P C 0.169 177.365 177.300 -0.173 0.000 1.723 121 P CA 0.431 63.428 63.100 -0.173 0.000 0.882 121 P CB 0.298 31.944 31.700 -0.091 0.000 1.810 122 V N 0.775 120.529 119.914 -0.265 0.000 3.133 122 V HA 0.248 4.368 4.120 0.000 0.000 0.305 122 V C 0.124 176.166 176.094 -0.087 0.000 1.084 122 V CA -0.617 61.582 62.300 -0.167 0.000 1.089 122 V CB 1.011 32.717 31.823 -0.195 0.000 1.073 122 V HN 0.046 nan 8.190 nan 0.000 0.477 123 I N 4.722 125.267 120.570 -0.041 0.000 2.447 123 I HA 0.518 4.688 4.170 0.000 0.000 0.287 123 I C -0.668 175.442 176.117 -0.012 0.000 1.023 123 I CA -0.518 60.766 61.300 -0.026 0.000 1.083 123 I CB 1.762 39.751 38.000 -0.018 0.000 1.245 123 I HN 0.541 nan 8.210 nan 0.000 0.434 124 V N 7.731 127.642 119.914 -0.005 0.000 2.743 124 V HA 0.457 4.577 4.120 0.000 0.000 0.301 124 V C -0.369 175.727 176.094 0.004 0.000 1.057 124 V CA -0.301 62.003 62.300 0.006 0.000 1.006 124 V CB 1.656 33.488 31.823 0.014 0.000 1.024 124 V HN 0.732 nan 8.190 nan 0.000 0.473 125 K N 5.593 125.995 120.400 0.003 0.000 2.540 125 K HA 0.699 5.019 4.320 0.000 0.000 0.218 125 K C -0.469 176.131 176.600 -0.001 0.000 1.017 125 K CA -0.148 56.139 56.287 0.001 0.000 1.029 125 K CB 1.492 33.990 32.500 -0.004 0.000 1.348 125 K HN 0.823 nan 8.250 nan 0.000 0.508 126 A N 1.733 124.556 122.820 0.006 0.000 2.392 126 A HA 0.561 4.881 4.320 0.000 0.000 0.283 126 A C 0.522 178.099 177.584 -0.011 0.000 1.197 126 A CA -0.558 51.478 52.037 -0.001 0.000 0.895 126 A CB 1.008 20.020 19.000 0.020 0.000 1.400 126 A HN 0.524 nan 8.150 nan 0.000 0.461 127 R N -0.685 119.779 120.500 -0.060 0.000 2.054 127 R HA 0.282 4.622 4.340 0.000 0.000 0.223 127 R C 0.292 176.613 176.300 0.036 0.000 1.176 127 R CA 1.589 57.603 56.100 -0.145 0.000 0.934 127 R CB -0.457 29.578 30.300 -0.441 0.000 0.828 127 R HN 0.686 nan 8.270 nan 0.000 0.441 128 F N -1.771 118.190 119.950 0.018 0.000 2.635 128 F HA 0.613 5.140 4.527 0.000 0.000 0.362 128 F C -0.182 175.615 175.800 -0.004 0.000 1.182 128 F CA -1.396 56.600 58.000 -0.007 0.000 1.119 128 F CB 0.789 39.767 39.000 -0.037 0.000 1.713 128 F HN -0.182 nan 8.300 nan 0.000 0.512 129 V N -0.313 119.730 119.914 0.216 0.000 3.147 129 V HA 0.371 4.491 4.120 0.000 0.000 0.299 129 V C -0.964 175.166 176.094 0.059 0.000 1.302 129 V CA -0.424 61.936 62.300 0.100 0.000 1.015 129 V CB 2.336 34.192 31.823 0.055 0.000 1.086 129 V HN 0.733 nan 8.190 nan 0.000 0.437 130 S N 3.649 119.371 115.700 0.037 0.000 2.707 130 S HA 0.474 4.944 4.470 0.000 0.000 0.276 130 S C 0.669 175.265 174.600 -0.008 0.000 1.179 130 S CA -0.822 57.382 58.200 0.008 0.000 0.992 130 S CB 1.359 64.566 63.200 0.011 0.000 1.030 130 S HN 0.813 nan 8.310 nan 0.000 0.554 131 K N 0.631 121.020 120.400 -0.019 0.000 2.076 131 K HA 0.062 4.382 4.320 0.000 0.000 0.204 131 K C 1.896 178.486 176.600 -0.017 0.000 1.051 131 K CA 0.664 56.937 56.287 -0.023 0.000 0.949 131 K CB -0.872 31.612 32.500 -0.028 0.000 0.726 131 K HN 0.347 nan 8.250 nan 0.000 0.443 132 L N 1.355 122.571 121.223 -0.013 0.000 1.987 132 L HA -0.266 4.074 4.340 0.000 0.000 0.230 132 L C 2.593 179.457 176.870 -0.010 0.000 1.089 132 L CA 2.631 57.465 54.840 -0.010 0.000 0.802 132 L CB -1.678 40.378 42.059 -0.005 0.000 0.905 132 L HN 0.250 nan 8.230 nan 0.000 0.441 133 A N -1.097 121.719 122.820 -0.005 0.000 1.968 133 A HA -0.181 4.140 4.320 0.000 0.000 0.217 133 A C 2.206 179.782 177.584 -0.013 0.000 1.169 133 A CA 1.459 53.492 52.037 -0.007 0.000 0.638 133 A CB -0.378 18.624 19.000 0.004 0.000 0.812 133 A HN 0.467 nan 8.150 nan 0.000 0.446 134 E N 0.412 120.605 120.200 -0.011 0.000 2.072 134 E HA -0.148 4.202 4.350 0.000 0.000 0.191 134 E C 1.898 178.485 176.600 -0.021 0.000 0.985 134 E CA 1.440 57.831 56.400 -0.015 0.000 0.801 134 E CB -0.186 29.506 29.700 -0.013 0.000 0.750 134 E HN 0.512 nan 8.360 nan 0.000 0.452 135 E N 0.715 120.903 120.200 -0.021 0.000 2.031 135 E HA -0.156 4.194 4.350 0.000 0.000 0.193 135 E C 2.064 178.648 176.600 -0.027 0.000 0.994 135 E CA 1.088 57.474 56.400 -0.023 0.000 0.800 135 E CB -0.202 29.486 29.700 -0.021 0.000 0.752 135 E HN 0.297 nan 8.360 nan 0.000 0.447 136 K N 0.459 120.843 120.400 -0.028 0.000 2.009 136 K HA -0.121 4.199 4.320 0.000 0.000 0.210 136 K C 2.160 178.732 176.600 -0.048 0.000 1.049 136 K CA 0.971 57.237 56.287 -0.035 0.000 0.929 136 K CB -0.121 32.360 32.500 -0.032 0.000 0.714 136 K HN 0.076 nan 8.250 nan 0.000 0.440 137 I N 1.210 121.751 120.570 -0.049 0.000 2.617 137 I HA -0.147 4.024 4.170 0.000 0.000 0.256 137 I C 2.307 178.388 176.117 -0.060 0.000 1.167 137 I CA 0.997 62.258 61.300 -0.067 0.000 1.469 137 I CB -0.381 37.582 38.000 -0.062 0.000 1.098 137 I HN 0.143 nan 8.210 nan 0.000 0.436 138 R N 0.880 121.354 120.500 -0.044 0.000 2.090 138 R HA -0.074 4.266 4.340 0.000 0.000 0.228 138 R C 2.282 178.559 176.300 -0.038 0.000 1.110 138 R CA 1.457 57.534 56.100 -0.037 0.000 0.973 138 R CB -0.132 30.151 30.300 -0.028 0.000 0.869 138 R HN 0.264 nan 8.270 nan 0.000 0.440 139 A N 0.737 123.534 122.820 -0.039 0.000 1.902 139 A HA -0.060 4.260 4.320 0.000 0.000 0.217 139 A C 2.353 179.909 177.584 -0.046 0.000 1.181 139 A CA 1.573 53.587 52.037 -0.038 0.000 0.623 139 A CB -0.795 18.184 19.000 -0.034 0.000 0.818 139 A HN 0.532 nan 8.150 nan 0.000 0.443 140 A N -1.400 121.383 122.820 -0.062 0.000 1.873 140 A HA 0.357 4.677 4.320 0.000 0.000 0.215 140 A C 1.590 179.127 177.584 -0.078 0.000 1.186 140 A CA 1.804 53.793 52.037 -0.081 0.000 0.616 140 A CB -0.694 18.235 19.000 -0.119 0.000 0.823 140 A HN 1.890 nan 8.150 nan 0.000 0.442 141 G N -2.669 106.087 108.800 -0.073 0.000 2.618 141 G HA2 0.535 4.495 3.960 0.000 0.000 0.234 141 G HA3 0.535 4.495 3.960 0.000 0.000 0.234 141 G C 0.014 174.878 174.900 -0.060 0.000 2.826 141 G CA -0.041 45.025 45.100 -0.058 0.000 0.836 141 G HN 1.417 nan 8.290 nan 0.000 0.498 142 G N -1.792 106.975 108.800 -0.055 0.000 2.753 142 G HA2 1.023 4.983 3.960 0.000 0.000 0.303 142 G HA3 1.023 4.983 3.960 0.000 0.000 0.303 142 G C -1.248 173.631 174.900 -0.035 0.000 1.242 142 G CA 0.055 45.125 45.100 -0.049 0.000 0.810 142 G HN 1.653 nan 8.290 nan 0.000 0.515 143 V N -1.913 117.984 119.914 -0.028 0.000 3.314 143 V HA 0.552 4.672 4.120 0.000 0.000 0.278 143 V C -1.241 174.846 176.094 -0.011 0.000 1.709 143 V CA -0.441 61.848 62.300 -0.018 0.000 1.042 143 V CB 1.399 33.214 31.823 -0.013 0.000 1.231 143 V HN 1.286 nan 8.190 nan 0.000 0.476 144 V N 2.530 122.443 119.914 -0.001 0.000 2.607 144 V HA 0.716 4.836 4.120 0.000 0.000 0.289 144 V C -0.118 175.982 176.094 0.010 0.000 1.053 144 V CA 0.431 62.736 62.300 0.009 0.000 0.996 144 V CB 1.593 33.430 31.823 0.024 0.000 0.995 144 V HN 1.054 nan 8.190 nan 0.000 0.476 145 E N 4.171 124.378 120.200 0.012 0.000 2.263 145 E HA 0.533 4.883 4.350 0.000 0.000 0.264 145 E C -0.986 175.624 176.600 0.017 0.000 0.923 145 E CA -0.708 55.699 56.400 0.011 0.000 0.802 145 E CB 1.728 31.431 29.700 0.005 0.000 1.228 145 E HN 0.668 nan 8.360 nan 0.000 0.417 146 L N 3.044 124.277 121.223 0.017 0.000 2.475 146 L HA 0.326 4.666 4.340 0.000 0.000 0.253 146 L C 0.248 177.121 176.870 0.005 0.000 1.198 146 L CA -0.405 54.445 54.840 0.017 0.000 0.814 146 L CB 0.390 42.461 42.059 0.020 0.000 1.134 146 L HN 0.649 nan 8.230 nan 0.000 0.478 147 I N 0.000 120.567 120.570 -0.005 0.000 2.984 147 I HA 0.000 4.170 4.170 0.000 0.000 0.288 147 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 147 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494