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 3bjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLAQAFKEN HSIRLGLTAK DWKEAVKLSV TPLIESGAVK PEYYNAIIES DATA SEQUENCE TESYGPYYIL MPGMAMPHAR PEAGVQRDAF SLVTLTEPVT FTDGKEVQVL DATA SEQUENCE LALAATSSKI HTSVAIPQII ALFELDHSIE RLVNCKTPEE VLAMVEESKS DATA SEQUENCE SPYLEG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.342 55.300 0.071 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 N N 2.531 121.254 118.700 0.038 0.000 2.499 2 N HA 0.459 5.198 4.740 -0.001 0.000 0.281 2 N C 0.755 176.172 175.510 -0.154 0.000 1.098 2 N CA -0.335 52.686 53.050 -0.048 0.000 0.979 2 N CB 1.022 39.475 38.487 -0.056 0.000 1.121 2 N HN 0.755 nan 8.380 nan 0.000 0.466 3 L N 2.513 123.483 121.223 -0.422 0.000 1.978 3 L HA -0.306 4.033 4.340 -0.001 0.000 0.218 3 L C 2.242 178.668 176.870 -0.740 0.000 1.075 3 L CA 2.096 56.422 54.840 -0.857 0.000 0.767 3 L CB -0.797 40.713 42.059 -0.914 0.000 0.890 3 L HN 0.853 nan 8.230 nan 0.000 0.434 4 A N -0.409 122.196 122.820 -0.358 0.000 1.892 4 A HA -0.345 3.974 4.320 -0.001 0.000 0.218 4 A C 2.139 179.693 177.584 -0.050 0.000 1.188 4 A CA 2.313 54.279 52.037 -0.118 0.000 0.631 4 A CB -0.744 18.227 19.000 -0.048 0.000 0.822 4 A HN 0.599 nan 8.150 nan 0.000 0.447 5 Q N -0.382 119.374 119.800 -0.072 0.000 2.119 5 Q HA 0.049 4.389 4.340 -0.001 0.000 0.201 5 Q C 1.976 177.966 176.000 -0.017 0.000 0.972 5 Q CA 2.051 57.835 55.803 -0.032 0.000 0.847 5 Q CB -0.526 28.195 28.738 -0.029 0.000 0.903 5 Q HN 0.517 nan 8.270 nan 0.000 0.433 6 A N 0.268 123.070 122.820 -0.030 0.000 1.865 6 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 6 A C 1.825 179.482 177.584 0.122 0.000 1.191 6 A CA 1.543 53.605 52.037 0.042 0.000 0.623 6 A CB -1.054 18.047 19.000 0.168 0.000 0.826 6 A HN 0.517 nan 8.150 nan 0.000 0.444 7 F N 0.543 120.516 119.950 0.038 0.000 2.095 7 F HA -0.171 4.357 4.527 0.000 0.000 0.298 7 F C 2.334 178.096 175.800 -0.063 0.000 1.104 7 F CA 1.510 59.512 58.000 0.003 0.000 1.232 7 F CB -0.814 38.178 39.000 -0.014 0.000 0.987 7 F HN 0.233 nan 8.300 nan 0.000 0.475 8 K N 0.053 120.524 120.400 0.119 0.000 2.002 8 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 8 K C 1.985 178.429 176.600 -0.260 0.000 1.048 8 K CA 1.698 57.954 56.287 -0.050 0.000 0.930 8 K CB -0.471 32.015 32.500 -0.022 0.000 0.714 8 K HN 0.290 nan 8.250 nan 0.000 0.438 9 E N 0.718 120.826 120.200 -0.153 0.000 2.110 9 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 9 E C 1.541 178.006 176.600 -0.225 0.000 0.988 9 E CA 0.839 57.133 56.400 -0.176 0.000 0.804 9 E CB 0.042 29.707 29.700 -0.059 0.000 0.745 9 E HN 0.281 nan 8.360 nan 0.000 0.458 10 N N 0.215 118.852 118.700 -0.105 0.000 2.398 10 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 10 N C -0.624 174.932 175.510 0.077 0.000 1.122 10 N CA 0.262 53.320 53.050 0.013 0.000 0.866 10 N CB 0.224 38.764 38.487 0.088 0.000 0.970 10 N HN 0.232 nan 8.380 nan 0.000 0.462 11 H N -0.262 118.858 119.070 0.083 0.000 2.484 11 H HA -0.143 4.415 4.556 0.003 0.000 0.321 11 H C 0.525 175.882 175.328 0.047 0.000 1.065 11 H CA 0.800 56.882 56.048 0.056 0.000 1.118 11 H CB -1.909 27.872 29.762 0.032 0.000 1.511 11 H HN 0.231 nan 8.280 nan 0.000 0.403 12 S N -1.177 114.603 115.700 0.133 0.000 2.575 12 S HA 0.286 4.755 4.470 -0.001 0.000 0.237 12 S C 0.457 175.049 174.600 -0.013 0.000 0.975 12 S CA -0.585 57.683 58.200 0.112 0.000 0.960 12 S CB 0.541 63.858 63.200 0.194 0.000 0.822 12 S HN 0.385 nan 8.310 nan 0.000 0.472 13 I N 3.271 123.768 120.570 -0.122 0.000 2.304 13 I HA 0.429 4.599 4.170 -0.001 0.000 0.291 13 I C -0.177 175.876 176.117 -0.107 0.000 1.018 13 I CA -0.504 60.644 61.300 -0.253 0.000 1.260 13 I CB 0.611 38.392 38.000 -0.365 0.000 1.390 13 I HN 0.003 nan 8.210 nan 0.000 0.475 14 R N 7.763 128.215 120.500 -0.079 0.000 2.473 14 R HA 0.618 4.958 4.340 -0.001 0.000 0.303 14 R C -1.106 175.174 176.300 -0.033 0.000 1.002 14 R CA -0.698 55.381 56.100 -0.034 0.000 0.884 14 R CB 1.744 32.039 30.300 -0.008 0.000 1.173 14 R HN 0.555 nan 8.270 nan 0.000 0.464 15 L N -0.060 121.144 121.223 -0.030 0.000 2.322 15 L HA 0.609 4.948 4.340 -0.001 0.000 0.269 15 L C 1.083 177.948 176.870 -0.008 0.000 1.012 15 L CA -0.834 53.993 54.840 -0.023 0.000 0.815 15 L CB 1.712 43.751 42.059 -0.033 0.000 1.295 15 L HN 0.832 nan 8.230 nan 0.000 0.438 16 G N 1.749 110.549 108.800 0.001 0.000 2.295 16 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.287 16 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.287 16 G C -0.298 174.607 174.900 0.009 0.000 1.055 16 G CA -0.081 45.023 45.100 0.007 0.000 0.922 16 G HN 0.318 nan 8.290 nan 0.000 0.503 17 L N -0.407 120.825 121.223 0.015 0.000 2.399 17 L HA 0.654 4.994 4.340 -0.001 0.000 0.265 17 L C 0.616 177.499 176.870 0.021 0.000 1.089 17 L CA -0.630 54.219 54.840 0.015 0.000 0.802 17 L CB 1.644 43.713 42.059 0.017 0.000 1.180 17 L HN 0.142 nan 8.230 nan 0.000 0.454 18 T N 1.251 115.814 114.554 0.016 0.000 2.792 18 T HA 0.668 5.017 4.350 -0.001 0.000 0.280 18 T C -0.442 174.267 174.700 0.014 0.000 0.990 18 T CA -0.501 61.609 62.100 0.017 0.000 0.960 18 T CB 1.719 70.593 68.868 0.010 0.000 0.939 18 T HN 0.676 nan 8.240 nan 0.000 0.439 19 A N 2.550 125.382 122.820 0.021 0.000 2.386 19 A HA 0.630 4.950 4.320 -0.001 0.000 0.311 19 A C 0.671 178.258 177.584 0.005 0.000 1.068 19 A CA -0.796 51.247 52.037 0.011 0.000 0.743 19 A CB 1.394 20.412 19.000 0.029 0.000 1.258 19 A HN 0.819 nan 8.150 nan 0.000 0.429 20 K N 0.043 120.433 120.400 -0.017 0.000 2.262 20 K HA 0.079 4.398 4.320 -0.001 0.000 0.200 20 K C -0.264 176.321 176.600 -0.026 0.000 1.049 20 K CA 1.452 57.728 56.287 -0.018 0.000 0.979 20 K CB 0.176 32.659 32.500 -0.029 0.000 0.773 20 K HN 0.930 nan 8.250 nan 0.000 0.474 21 D N -2.736 117.629 120.400 -0.058 0.000 2.759 21 D HA -0.032 4.607 4.640 -0.001 0.000 0.321 21 D C 0.571 176.793 176.300 -0.130 0.000 1.267 21 D CA -0.951 52.996 54.000 -0.089 0.000 0.933 21 D CB -0.534 40.167 40.800 -0.165 0.000 1.431 21 D HN 0.035 nan 8.370 nan 0.000 0.504 22 W N 0.369 121.491 121.300 -0.297 0.000 2.402 22 W HA 0.008 4.667 4.660 -0.002 0.000 0.286 22 W C 0.760 177.083 176.519 -0.326 0.000 1.221 22 W CA 0.672 57.662 57.345 -0.591 0.000 1.257 22 W CB -0.548 28.158 29.460 -1.257 0.000 1.120 22 W HN 0.260 nan 8.180 nan 0.000 0.551 23 K N 1.009 120.830 120.400 -0.965 0.000 2.103 23 K HA -0.186 4.134 4.320 -0.001 0.000 0.204 23 K C 2.027 178.488 176.600 -0.232 0.000 1.052 23 K CA 1.867 57.672 56.287 -0.803 0.000 0.945 23 K CB -0.340 31.604 32.500 -0.927 0.000 0.722 23 K HN 0.144 nan 8.250 nan 0.000 0.443 24 E N 1.274 121.356 120.200 -0.197 0.000 2.077 24 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 24 E C 1.947 178.547 176.600 0.001 0.000 0.989 24 E CA 1.182 57.539 56.400 -0.072 0.000 0.800 24 E CB -0.055 29.601 29.700 -0.073 0.000 0.746 24 E HN 0.280 nan 8.360 nan 0.000 0.452 25 A N 0.413 123.250 122.820 0.028 0.000 1.883 25 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 25 A C 2.457 180.144 177.584 0.172 0.000 1.186 25 A CA 1.734 53.843 52.037 0.120 0.000 0.624 25 A CB -0.862 18.255 19.000 0.194 0.000 0.822 25 A HN 0.242 nan 8.150 nan 0.000 0.444 26 V N 0.364 120.409 119.914 0.219 0.000 2.295 26 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 26 V C 2.554 178.774 176.094 0.210 0.000 1.049 26 V CA 2.365 64.823 62.300 0.262 0.000 1.024 26 V CB -0.675 31.362 31.823 0.358 0.000 0.648 26 V HN 0.695 nan 8.190 nan 0.000 0.447 27 K N 0.041 120.549 120.400 0.179 0.000 2.044 27 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 27 K C 2.140 178.710 176.600 -0.052 0.000 1.049 27 K CA 1.845 58.113 56.287 -0.031 0.000 0.927 27 K CB -0.308 32.100 32.500 -0.154 0.000 0.713 27 K HN 0.408 nan 8.250 nan 0.000 0.443 28 L N 1.059 122.283 121.223 0.002 0.000 2.127 28 L HA -0.176 4.163 4.340 -0.001 0.000 0.211 28 L C 2.532 179.428 176.870 0.043 0.000 1.089 28 L CA 1.601 56.448 54.840 0.011 0.000 0.757 28 L CB -0.466 41.611 42.059 0.029 0.000 0.899 28 L HN 0.368 nan 8.230 nan 0.000 0.434 29 S N -1.913 113.837 115.700 0.084 0.000 2.496 29 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 29 S C 1.596 176.268 174.600 0.121 0.000 0.996 29 S CA 0.355 58.619 58.200 0.107 0.000 0.927 29 S CB 0.178 63.456 63.200 0.131 0.000 0.774 29 S HN 0.168 nan 8.310 nan 0.000 0.524 30 V N 1.063 121.046 119.914 0.114 0.000 3.263 30 V HA 0.030 4.150 4.120 -0.001 0.000 0.248 30 V C 2.570 178.721 176.094 0.094 0.000 1.145 30 V CA 1.339 63.732 62.300 0.155 0.000 1.107 30 V CB -0.567 31.394 31.823 0.230 0.000 0.797 30 V HN 0.466 nan 8.190 nan 0.000 0.467 31 T N 1.426 115.992 114.554 0.021 0.000 2.665 31 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 31 T C -0.211 174.503 174.700 0.023 0.000 1.035 31 T CA 2.282 64.372 62.100 -0.016 0.000 1.151 31 T CB -1.008 67.823 68.868 -0.062 0.000 0.862 31 T HN 0.402 nan 8.240 nan 0.000 0.438 32 P HA -0.028 nan 4.420 nan 0.000 0.217 32 P C 1.382 178.726 177.300 0.073 0.000 1.148 32 P CA 1.017 64.155 63.100 0.063 0.000 0.828 32 P CB -0.219 31.529 31.700 0.079 0.000 0.783 33 L N -2.032 119.237 121.223 0.076 0.000 2.179 33 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 33 L C 2.381 179.273 176.870 0.036 0.000 1.096 33 L CA 0.792 55.666 54.840 0.057 0.000 0.779 33 L CB -0.665 41.427 42.059 0.055 0.000 0.922 33 L HN -0.080 nan 8.230 nan 0.000 0.443 34 I N 0.219 120.818 120.570 0.048 0.000 2.179 34 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 34 I C 2.409 178.543 176.117 0.028 0.000 1.088 34 I CA 1.441 62.764 61.300 0.039 0.000 1.357 34 I CB -0.246 37.778 38.000 0.040 0.000 1.051 34 I HN 0.235 nan 8.210 nan 0.000 0.409 35 E N 0.603 120.821 120.200 0.029 0.000 2.085 35 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 35 E C 2.191 178.815 176.600 0.040 0.000 0.994 35 E CA 1.816 58.233 56.400 0.028 0.000 0.801 35 E CB -0.187 29.529 29.700 0.026 0.000 0.743 35 E HN 0.542 nan 8.360 nan 0.000 0.453 36 S N -0.675 115.057 115.700 0.053 0.000 2.515 36 S HA 0.059 4.529 4.470 -0.001 0.000 0.231 36 S C 1.711 176.330 174.600 0.031 0.000 0.987 36 S CA 0.501 58.736 58.200 0.058 0.000 0.936 36 S CB 0.166 63.410 63.200 0.073 0.000 0.766 36 S HN 0.428 nan 8.310 nan 0.000 0.528 37 G N 0.584 109.395 108.800 0.018 0.000 2.143 37 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.249 37 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.249 37 G C 0.939 175.828 174.900 -0.019 0.000 0.981 37 G CA 0.252 45.354 45.100 0.003 0.000 0.665 37 G HN 1.163 nan 8.290 nan 0.000 0.528 38 A N -0.972 121.831 122.820 -0.027 0.000 1.933 38 A HA 0.441 4.760 4.320 -0.001 0.000 0.218 38 A C 1.581 179.092 177.584 -0.122 0.000 1.175 38 A CA 2.555 54.550 52.037 -0.070 0.000 0.628 38 A CB -0.308 18.650 19.000 -0.070 0.000 0.814 38 A HN 1.995 nan 8.150 nan 0.000 0.444 39 V N -3.924 115.923 119.914 -0.111 0.000 2.914 39 V HA 0.566 4.686 4.120 -0.001 0.000 0.314 39 V C -0.512 175.563 176.094 -0.033 0.000 1.084 39 V CA -1.559 60.647 62.300 -0.157 0.000 0.963 39 V CB 1.555 33.187 31.823 -0.318 0.000 1.025 39 V HN 0.257 nan 8.190 nan 0.000 0.432 40 K N 2.532 122.932 120.400 0.000 0.000 2.219 40 K HA 0.328 4.648 4.320 -0.001 0.000 0.258 40 K C -1.801 174.868 176.600 0.115 0.000 1.008 40 K CA -1.155 55.164 56.287 0.054 0.000 0.928 40 K CB 0.789 33.324 32.500 0.059 0.000 0.983 40 K HN 0.493 nan 8.250 nan 0.000 0.484 41 P HA -0.257 nan 4.420 nan 0.000 0.217 41 P C 0.700 178.119 177.300 0.199 0.000 1.148 41 P CA 1.414 64.597 63.100 0.138 0.000 0.828 41 P CB 0.058 31.817 31.700 0.098 0.000 0.783 42 E N -1.859 118.442 120.200 0.169 0.000 2.338 42 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 42 E C 1.693 178.409 176.600 0.192 0.000 1.007 42 E CA 0.602 57.095 56.400 0.155 0.000 0.849 42 E CB -1.143 28.626 29.700 0.115 0.000 0.774 42 E HN 0.216 nan 8.360 nan 0.000 0.506 43 Y N 1.032 121.394 120.300 0.104 0.000 2.165 43 Y HA -0.312 4.239 4.550 0.002 0.000 0.286 43 Y C 2.145 178.131 175.900 0.143 0.000 1.155 43 Y CA 1.666 59.830 58.100 0.106 0.000 1.164 43 Y CB -0.573 37.947 38.460 0.099 0.000 0.978 43 Y HN 0.197 nan 8.280 nan 0.000 0.513 44 Y N 1.188 121.545 120.300 0.095 0.000 2.070 44 Y HA -0.329 4.220 4.550 -0.001 0.000 0.280 44 Y C 2.593 178.496 175.900 0.004 0.000 1.148 44 Y CA 2.312 60.429 58.100 0.028 0.000 1.125 44 Y CB -1.211 37.285 38.460 0.059 0.000 0.975 44 Y HN 0.270 nan 8.280 nan 0.000 0.492 45 N N 0.527 119.084 118.700 -0.239 0.000 2.149 45 N HA -0.219 4.520 4.740 -0.001 0.000 0.188 45 N C 1.913 177.323 175.510 -0.167 0.000 1.019 45 N CA 1.478 54.352 53.050 -0.294 0.000 0.857 45 N CB -0.302 38.124 38.487 -0.101 0.000 0.997 45 N HN 0.535 nan 8.380 nan 0.000 0.426 46 A N 1.258 124.021 122.820 -0.095 0.000 1.908 46 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 46 A C 2.338 179.887 177.584 -0.058 0.000 1.181 46 A CA 0.964 52.961 52.037 -0.066 0.000 0.627 46 A CB -0.580 18.383 19.000 -0.062 0.000 0.818 46 A HN 0.366 nan 8.150 nan 0.000 0.445 47 I N -0.392 120.104 120.570 -0.124 0.000 2.252 47 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 47 I C 2.324 178.526 176.117 0.142 0.000 1.102 47 I CA 1.076 62.361 61.300 -0.025 0.000 1.385 47 I CB -0.198 37.727 38.000 -0.124 0.000 1.064 47 I HN 0.320 nan 8.210 nan 0.000 0.414 48 I N 0.291 120.886 120.570 0.043 0.000 2.163 48 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 48 I C 2.545 178.775 176.117 0.188 0.000 1.081 48 I CA 1.225 62.611 61.300 0.144 0.000 1.353 48 I CB -0.510 37.396 38.000 -0.156 0.000 1.054 48 I HN 0.238 nan 8.210 nan 0.000 0.407 49 E N 0.805 121.049 120.200 0.073 0.000 2.085 49 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 49 E C 2.332 179.027 176.600 0.157 0.000 0.994 49 E CA 1.382 57.837 56.400 0.091 0.000 0.801 49 E CB -0.384 29.339 29.700 0.039 0.000 0.743 49 E HN 0.374 nan 8.360 nan 0.000 0.453 50 S N 0.450 116.267 115.700 0.195 0.000 2.382 50 S HA -0.103 4.367 4.470 -0.001 0.000 0.228 50 S C 2.104 176.955 174.600 0.419 0.000 1.027 50 S CA 1.501 59.875 58.200 0.289 0.000 0.991 50 S CB -0.294 63.027 63.200 0.201 0.000 0.823 50 S HN 0.312 nan 8.310 nan 0.000 0.469 51 T N 2.215 117.018 114.554 0.415 0.000 2.737 51 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 51 T C 1.804 176.589 174.700 0.141 0.000 1.038 51 T CA 0.986 63.254 62.100 0.279 0.000 1.144 51 T CB -0.262 68.733 68.868 0.212 0.000 0.866 51 T HN 0.339 nan 8.240 nan 0.000 0.434 52 E N 1.385 121.711 120.200 0.211 0.000 2.058 52 E HA -0.078 4.272 4.350 -0.001 0.000 0.194 52 E C 2.572 179.208 176.600 0.060 0.000 0.997 52 E CA 1.231 57.726 56.400 0.158 0.000 0.801 52 E CB -0.331 29.478 29.700 0.182 0.000 0.746 52 E HN 0.418 nan 8.360 nan 0.000 0.450 53 S N -0.262 115.467 115.700 0.048 0.000 2.428 53 S HA -0.073 4.396 4.470 -0.001 0.000 0.230 53 S C 1.355 175.798 174.600 -0.262 0.000 1.014 53 S CA 0.814 58.940 58.200 -0.125 0.000 0.957 53 S CB -0.083 63.005 63.200 -0.187 0.000 0.784 53 S HN 0.296 nan 8.310 nan 0.000 0.499 54 Y N 0.655 120.954 120.300 -0.002 0.000 2.432 54 Y HA 0.413 4.963 4.550 -0.000 0.000 0.252 54 Y C 1.303 177.193 175.900 -0.017 0.000 1.097 54 Y CA 0.137 58.222 58.100 -0.023 0.000 1.250 54 Y CB 0.529 38.947 38.460 -0.071 0.000 1.245 54 Y HN 0.312 nan 8.280 nan 0.000 0.522 55 G N 1.165 110.022 108.800 0.095 0.000 2.781 55 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.683 55 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.683 55 G C -2.961 171.902 174.900 -0.062 0.000 1.390 55 G CA -1.374 43.711 45.100 -0.024 0.000 0.850 55 G HN -0.081 nan 8.290 nan 0.000 0.557 56 P HA 0.282 nan 4.420 nan 0.000 0.263 56 P C 0.026 176.943 177.300 -0.637 0.000 1.195 56 P CA 0.385 63.024 63.100 -0.768 0.000 0.762 56 P CB -0.211 31.044 31.700 -0.742 0.000 0.799 57 Y N 1.569 121.417 120.300 -0.754 0.000 2.720 57 Y HA 0.406 4.955 4.550 -0.001 0.000 0.277 57 Y C 0.077 175.883 175.900 -0.156 0.000 1.144 57 Y CA -0.751 57.155 58.100 -0.323 0.000 1.221 57 Y CB -0.377 37.989 38.460 -0.157 0.000 1.163 57 Y HN 0.314 nan 8.280 nan 0.000 0.537 58 Y N -1.736 118.403 120.300 -0.269 0.000 2.863 58 Y HA 0.508 5.058 4.550 0.000 0.000 0.254 58 Y C -0.768 174.998 175.900 -0.224 0.000 1.124 58 Y CA -1.928 56.073 58.100 -0.166 0.000 1.203 58 Y CB -0.869 37.486 38.460 -0.175 0.000 1.269 58 Y HN 0.059 nan 8.280 nan 0.000 0.586 59 I N 2.701 123.127 120.570 -0.240 0.000 2.268 59 I HA 0.139 4.309 4.170 -0.001 0.000 0.290 59 I C 1.002 177.014 176.117 -0.174 0.000 1.125 59 I CA -0.110 61.045 61.300 -0.241 0.000 1.236 59 I CB 0.930 38.712 38.000 -0.364 0.000 1.469 59 I HN 0.394 nan 8.210 nan 0.000 0.512 60 L N 5.295 126.424 121.223 -0.156 0.000 2.083 60 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 60 L C 0.904 177.692 176.870 -0.136 0.000 1.083 60 L CA 1.507 56.265 54.840 -0.137 0.000 0.752 60 L CB -0.106 41.860 42.059 -0.156 0.000 0.899 60 L HN 0.621 nan 8.230 nan 0.000 0.433 61 M N -3.113 116.384 119.600 -0.171 0.000 2.622 61 M HA 0.533 5.013 4.480 -0.001 0.000 0.276 61 M C -2.846 173.377 176.300 -0.127 0.000 1.265 61 M CA -2.020 53.204 55.300 -0.126 0.000 0.850 61 M CB 1.489 34.025 32.600 -0.107 0.000 1.720 61 M HN -0.375 nan 8.290 nan 0.000 0.465 62 P HA 0.302 nan 4.420 nan 0.000 0.271 62 P C 0.812 178.085 177.300 -0.044 0.000 1.218 62 P CA 1.228 64.293 63.100 -0.058 0.000 0.780 62 P CB 0.789 32.473 31.700 -0.026 0.000 0.901 63 G N 0.822 109.604 108.800 -0.030 0.000 2.320 63 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 63 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 63 G C -0.010 174.872 174.900 -0.029 0.000 1.033 63 G CA 0.613 45.715 45.100 0.002 0.000 0.620 63 G HN 0.692 nan 8.290 nan 0.000 0.517 64 M N -0.412 119.102 119.600 -0.142 0.000 2.602 64 M HA 0.957 5.436 4.480 -0.001 0.000 0.312 64 M C -0.422 175.736 176.300 -0.236 0.000 1.181 64 M CA -1.040 54.122 55.300 -0.229 0.000 0.910 64 M CB 2.177 34.401 32.600 -0.626 0.000 1.723 64 M HN 1.598 nan 8.290 nan 0.000 0.459 65 A N 3.670 126.392 122.820 -0.163 0.000 2.414 65 A HA 0.871 5.190 4.320 -0.001 0.000 0.306 65 A C -0.825 176.731 177.584 -0.047 0.000 1.054 65 A CA -0.953 51.025 52.037 -0.097 0.000 0.724 65 A CB 1.218 20.147 19.000 -0.118 0.000 1.267 65 A HN 1.106 nan 8.150 nan 0.000 0.418 66 M N 1.477 121.077 119.600 -0.001 0.000 2.741 66 M HA 0.361 4.840 4.480 -0.001 0.000 0.283 66 M C -2.778 173.466 176.300 -0.093 0.000 1.176 66 M CA -1.730 53.578 55.300 0.013 0.000 1.139 66 M CB 0.289 32.916 32.600 0.044 0.000 1.234 66 M HN 0.153 nan 8.290 nan 0.000 0.497 67 P HA 0.082 nan 4.420 nan 0.000 0.267 67 P C -0.920 176.260 177.300 -0.200 0.000 1.205 67 P CA 0.738 63.329 63.100 -0.849 0.000 0.765 67 P CB 0.265 31.666 31.700 -0.497 0.000 0.828 68 H N 0.906 119.768 119.070 -0.347 0.000 2.932 68 H HA 0.831 5.387 4.556 -0.000 0.000 0.307 68 H C -1.830 173.509 175.328 0.019 0.000 1.391 68 H CA -1.200 54.839 56.048 -0.014 0.000 1.130 68 H CB 0.823 30.705 29.762 0.200 0.000 1.836 68 H HN 0.475 nan 8.280 nan 0.000 0.522 69 A N 0.887 123.708 122.820 0.002 0.000 2.552 69 A HA 0.599 4.919 4.320 -0.001 0.000 0.288 69 A C -0.409 177.307 177.584 0.220 0.000 1.193 69 A CA -1.103 50.926 52.037 -0.013 0.000 0.713 69 A CB 1.320 20.176 19.000 -0.239 0.000 1.305 69 A HN 0.642 nan 8.150 nan 0.000 0.424 70 R N 0.103 120.670 120.500 0.111 0.000 2.756 70 R HA 0.164 4.504 4.340 -0.001 0.000 0.264 70 R C -1.777 174.628 176.300 0.176 0.000 1.026 70 R CA -0.966 55.193 56.100 0.099 0.000 1.121 70 R CB 0.010 30.324 30.300 0.024 0.000 0.999 70 R HN 0.376 nan 8.270 nan 0.000 0.449 71 P HA -0.180 nan 4.420 nan 0.000 0.217 71 P C 0.340 177.684 177.300 0.073 0.000 1.148 71 P CA 1.334 64.481 63.100 0.079 0.000 0.828 71 P CB 0.249 31.968 31.700 0.031 0.000 0.783 72 E N -0.367 119.872 120.200 0.066 0.000 2.268 72 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 72 E C 1.684 178.332 176.600 0.081 0.000 0.995 72 E CA 0.900 57.332 56.400 0.054 0.000 0.836 72 E CB -0.969 28.752 29.700 0.034 0.000 0.763 72 E HN 0.161 nan 8.360 nan 0.000 0.491 73 A N 0.188 123.086 122.820 0.130 0.000 2.281 73 A HA 0.415 4.734 4.320 -0.001 0.000 0.231 73 A C 1.263 178.999 177.584 0.255 0.000 1.317 73 A CA 0.672 52.814 52.037 0.174 0.000 0.959 73 A CB -0.995 18.105 19.000 0.166 0.000 0.900 73 A HN 0.255 nan 8.150 nan 0.000 0.497 74 G N -1.737 107.151 108.800 0.147 0.000 2.141 74 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.164 74 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.164 74 G C -0.053 174.815 174.900 -0.053 0.000 1.009 74 G CA -0.177 44.972 45.100 0.082 0.000 0.677 74 G HN 0.711 nan 8.290 nan 0.000 0.508 75 V N 1.673 121.517 119.914 -0.117 0.000 2.508 75 V HA 0.245 4.365 4.120 -0.001 0.000 0.281 75 V C 1.368 177.392 176.094 -0.116 0.000 1.041 75 V CA 0.175 62.339 62.300 -0.227 0.000 1.016 75 V CB 1.533 33.218 31.823 -0.230 0.000 0.984 75 V HN 0.419 nan 8.190 nan 0.000 0.478 76 Q N 4.381 124.112 119.800 -0.115 0.000 2.226 76 Q HA 0.158 4.497 4.340 -0.001 0.000 0.199 76 Q C 0.696 176.653 176.000 -0.073 0.000 0.945 76 Q CA 0.687 56.448 55.803 -0.071 0.000 0.861 76 Q CB 0.527 29.232 28.738 -0.054 0.000 0.953 76 Q HN 0.884 nan 8.270 nan 0.000 0.490 77 R N -0.176 120.264 120.500 -0.099 0.000 2.734 77 R HA 0.394 4.734 4.340 -0.001 0.000 0.271 77 R C -1.428 174.792 176.300 -0.133 0.000 1.021 77 R CA -0.780 55.265 56.100 -0.092 0.000 0.893 77 R CB 0.882 31.143 30.300 -0.065 0.000 1.244 77 R HN -0.271 nan 8.270 nan 0.000 0.464 78 D N 0.546 120.867 120.400 -0.131 0.000 2.425 78 D HA 0.416 5.055 4.640 -0.001 0.000 0.247 78 D C -0.433 175.723 176.300 -0.241 0.000 1.147 78 D CA 0.928 54.808 54.000 -0.201 0.000 0.879 78 D CB 1.551 42.256 40.800 -0.159 0.000 1.179 78 D HN 0.673 nan 8.370 nan 0.000 0.456 79 A N 2.040 124.622 122.820 -0.398 0.000 2.586 79 A HA 0.677 4.996 4.320 -0.001 0.000 0.291 79 A C -1.736 175.552 177.584 -0.493 0.000 1.062 79 A CA -0.790 51.069 52.037 -0.297 0.000 0.666 79 A CB 1.050 19.984 19.000 -0.109 0.000 1.281 79 A HN 0.365 nan 8.150 nan 0.000 0.421 80 F N 0.349 120.312 119.950 0.020 0.000 2.599 80 F HA 0.749 5.272 4.527 -0.007 0.000 0.311 80 F C 0.678 176.637 175.800 0.266 0.000 1.076 80 F CA -0.022 58.037 58.000 0.098 0.000 0.937 80 F CB 2.690 41.674 39.000 -0.027 0.000 1.282 80 F HN 0.824 nan 8.300 nan 0.000 0.460 81 S N 1.542 117.549 115.700 0.512 0.000 2.667 81 S HA 0.898 5.368 4.470 -0.001 0.000 0.292 81 S C -1.664 173.144 174.600 0.347 0.000 1.126 81 S CA -0.795 57.654 58.200 0.415 0.000 0.881 81 S CB 2.213 65.547 63.200 0.223 0.000 1.132 81 S HN 0.814 nan 8.310 nan 0.000 0.492 82 L N 1.478 122.726 121.223 0.042 0.000 2.470 82 L HA 0.795 5.135 4.340 -0.001 0.000 0.268 82 L C -1.882 174.957 176.870 -0.053 0.000 0.964 82 L CA -0.536 54.284 54.840 -0.033 0.000 0.839 82 L CB 1.805 43.683 42.059 -0.300 0.000 1.276 82 L HN 0.716 nan 8.230 nan 0.000 0.403 83 V N 2.558 122.491 119.914 0.032 0.000 2.656 83 V HA 0.646 4.766 4.120 -0.001 0.000 0.307 83 V C -0.233 175.894 176.094 0.055 0.000 1.051 83 V CA -0.359 61.961 62.300 0.033 0.000 0.893 83 V CB 2.502 34.364 31.823 0.064 0.000 0.999 83 V HN 0.823 nan 8.190 nan 0.000 0.426 84 T N 3.265 117.841 114.554 0.036 0.000 2.829 84 T HA 0.805 5.154 4.350 -0.001 0.000 0.280 84 T C -0.671 174.060 174.700 0.051 0.000 0.999 84 T CA -0.642 61.490 62.100 0.053 0.000 0.983 84 T CB 1.349 70.237 68.868 0.033 0.000 0.968 84 T HN 0.334 nan 8.240 nan 0.000 0.446 85 L N 2.443 123.706 121.223 0.067 0.000 2.375 85 L HA 0.443 4.782 4.340 -0.001 0.000 0.268 85 L C 2.028 178.927 176.870 0.048 0.000 1.058 85 L CA -0.994 53.883 54.840 0.060 0.000 0.803 85 L CB 1.511 43.619 42.059 0.081 0.000 1.212 85 L HN 1.022 nan 8.230 nan 0.000 0.451 86 T N -2.808 111.769 114.554 0.039 0.000 3.014 86 T HA 0.109 4.458 4.350 -0.001 0.000 0.263 86 T C 0.472 175.194 174.700 0.035 0.000 1.078 86 T CA 0.406 62.524 62.100 0.031 0.000 1.135 86 T CB 0.030 68.912 68.868 0.022 0.000 0.895 86 T HN 0.571 nan 8.240 nan 0.000 0.480 87 E N 1.479 121.705 120.200 0.043 0.000 2.340 87 E HA 0.443 4.792 4.350 -0.001 0.000 0.273 87 E C -2.896 173.744 176.600 0.065 0.000 0.891 87 E CA -2.878 53.550 56.400 0.048 0.000 0.757 87 E CB 2.289 32.013 29.700 0.040 0.000 1.231 87 E HN 0.090 nan 8.360 nan 0.000 0.439 88 P HA -0.028 nan 4.420 nan 0.000 0.268 88 P C -0.569 176.794 177.300 0.106 0.000 1.208 88 P CA -0.132 63.027 63.100 0.097 0.000 0.777 88 P CB 0.435 32.188 31.700 0.088 0.000 0.875 89 V N -1.465 118.539 119.914 0.150 0.000 2.815 89 V HA 0.639 4.758 4.120 -0.001 0.000 0.314 89 V C -0.153 176.060 176.094 0.197 0.000 1.064 89 V CA -0.675 61.713 62.300 0.145 0.000 0.952 89 V CB 1.592 33.495 31.823 0.134 0.000 1.020 89 V HN 0.446 nan 8.190 nan 0.000 0.439 90 T N 3.816 118.462 114.554 0.153 0.000 2.749 90 T HA 0.619 4.969 4.350 -0.001 0.000 0.287 90 T C -0.430 174.359 174.700 0.149 0.000 0.970 90 T CA 0.137 62.336 62.100 0.166 0.000 0.980 90 T CB 0.457 69.388 68.868 0.103 0.000 0.924 90 T HN 0.461 nan 8.240 nan 0.000 0.456 91 F N 1.941 121.884 119.950 -0.012 0.000 2.390 91 F HA 0.221 4.747 4.527 -0.001 0.000 0.307 91 F C 2.440 178.079 175.800 -0.269 0.000 1.227 91 F CA -0.566 57.308 58.000 -0.210 0.000 1.179 91 F CB 0.440 39.281 39.000 -0.264 0.000 1.280 91 F HN 0.634 nan 8.300 nan 0.000 0.548 92 T N -2.785 111.580 114.554 -0.314 0.000 2.929 92 T HA -0.161 4.189 4.350 -0.001 0.000 0.271 92 T C 0.814 175.455 174.700 -0.098 0.000 1.085 92 T CA 1.193 63.167 62.100 -0.210 0.000 1.125 92 T CB -0.546 68.164 68.868 -0.264 0.000 0.874 92 T HN 0.566 nan 8.240 nan 0.000 0.494 93 D N 0.887 121.234 120.400 -0.088 0.000 2.319 93 D HA 0.272 4.912 4.640 -0.001 0.000 0.230 93 D C 1.550 177.830 176.300 -0.033 0.000 1.094 93 D CA 0.291 54.253 54.000 -0.064 0.000 0.856 93 D CB -0.776 39.971 40.800 -0.090 0.000 0.915 93 D HN 0.541 nan 8.370 nan 0.000 0.517 94 G N 0.163 108.957 108.800 -0.009 0.000 2.179 94 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.260 94 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.260 94 G C 0.131 175.045 174.900 0.024 0.000 0.977 94 G CA 0.049 45.155 45.100 0.011 0.000 0.641 94 G HN 0.448 nan 8.290 nan 0.000 0.533 95 K N 0.991 121.406 120.400 0.025 0.000 2.234 95 K HA 0.415 4.735 4.320 -0.001 0.000 0.282 95 K C 0.247 176.901 176.600 0.089 0.000 1.039 95 K CA -0.292 56.005 56.287 0.017 0.000 0.928 95 K CB 0.996 33.460 32.500 -0.060 0.000 1.039 95 K HN 0.383 nan 8.250 nan 0.000 0.470 96 E N 1.711 121.953 120.200 0.070 0.000 2.301 96 E HA 0.254 4.604 4.350 -0.001 0.000 0.275 96 E C -0.926 175.734 176.600 0.101 0.000 1.030 96 E CA -0.570 55.895 56.400 0.109 0.000 0.852 96 E CB 1.545 31.292 29.700 0.079 0.000 1.060 96 E HN 0.137 nan 8.360 nan 0.000 0.401 97 V N 2.853 122.871 119.914 0.173 0.000 2.638 97 V HA 0.124 4.244 4.120 -0.001 0.000 0.306 97 V C 0.198 176.388 176.094 0.161 0.000 1.052 97 V CA -0.496 61.894 62.300 0.149 0.000 0.885 97 V CB 1.696 33.642 31.823 0.205 0.000 0.999 97 V HN 0.783 nan 8.190 nan 0.000 0.424 98 Q N 2.456 122.329 119.800 0.120 0.000 2.245 98 Q HA 0.367 4.707 4.340 -0.001 0.000 0.250 98 Q C -0.518 175.557 176.000 0.125 0.000 0.830 98 Q CA 0.364 56.238 55.803 0.118 0.000 0.950 98 Q CB 1.546 30.341 28.738 0.096 0.000 1.124 98 Q HN 0.639 nan 8.270 nan 0.000 0.502 99 V N 1.910 121.905 119.914 0.136 0.000 2.487 99 V HA 0.454 4.574 4.120 -0.001 0.000 0.298 99 V C -1.020 175.170 176.094 0.160 0.000 1.028 99 V CA -0.761 61.641 62.300 0.171 0.000 0.860 99 V CB 1.705 33.693 31.823 0.275 0.000 0.991 99 V HN 0.103 nan 8.190 nan 0.000 0.427 100 L N 5.484 126.806 121.223 0.164 0.000 2.349 100 L HA 0.600 4.940 4.340 -0.001 0.000 0.278 100 L C -0.563 176.417 176.870 0.182 0.000 0.996 100 L CA -0.112 54.819 54.840 0.152 0.000 0.825 100 L CB 1.804 43.957 42.059 0.157 0.000 1.243 100 L HN 0.518 nan 8.230 nan 0.000 0.412 101 L N 3.456 124.801 121.223 0.202 0.000 2.337 101 L HA 0.737 5.077 4.340 -0.001 0.000 0.269 101 L C 0.187 177.198 176.870 0.235 0.000 1.018 101 L CA -0.384 54.621 54.840 0.274 0.000 0.876 101 L CB 1.007 43.293 42.059 0.378 0.000 1.236 101 L HN 0.813 nan 8.230 nan 0.000 0.436 102 A N 4.168 127.126 122.820 0.230 0.000 2.371 102 A HA 0.519 4.838 4.320 -0.001 0.000 0.257 102 A C -0.891 176.840 177.584 0.246 0.000 1.089 102 A CA -0.276 51.883 52.037 0.203 0.000 0.794 102 A CB 0.851 19.969 19.000 0.196 0.000 1.029 102 A HN 0.568 nan 8.150 nan 0.000 0.488 103 L N 1.784 123.126 121.223 0.198 0.000 2.381 103 L HA 0.751 5.090 4.340 -0.001 0.000 0.274 103 L C -0.217 176.688 176.870 0.058 0.000 0.988 103 L CA -0.528 54.349 54.840 0.061 0.000 0.824 103 L CB 1.376 43.473 42.059 0.063 0.000 1.263 103 L HN 0.864 nan 8.230 nan 0.000 0.410 104 A N 4.571 127.278 122.820 -0.188 0.000 2.285 104 A HA 0.925 5.245 4.320 -0.001 0.000 0.310 104 A C -0.585 176.856 177.584 -0.240 0.000 1.266 104 A CA 0.019 51.932 52.037 -0.206 0.000 0.832 104 A CB 0.739 19.540 19.000 -0.332 0.000 1.163 104 A HN 1.194 nan 8.150 nan 0.000 0.499 105 A N 1.979 124.742 122.820 -0.095 0.000 2.342 105 A HA 0.637 4.957 4.320 -0.001 0.000 0.323 105 A C 1.012 178.575 177.584 -0.034 0.000 1.125 105 A CA 0.129 52.126 52.037 -0.066 0.000 0.785 105 A CB 0.586 19.613 19.000 0.045 0.000 1.221 105 A HN 1.340 nan 8.150 nan 0.000 0.463 106 T N -1.144 113.382 114.554 -0.045 0.000 3.113 106 T HA 0.267 4.617 4.350 -0.001 0.000 0.256 106 T C 0.635 175.331 174.700 -0.006 0.000 1.131 106 T CA 0.779 62.860 62.100 -0.031 0.000 1.074 106 T CB -0.658 68.187 68.868 -0.038 0.000 0.944 106 T HN 1.664 nan 8.240 nan 0.000 0.516 107 S N -0.044 115.661 115.700 0.009 0.000 2.552 107 S HA 0.452 4.922 4.470 -0.001 0.000 0.272 107 S C 0.906 175.526 174.600 0.033 0.000 1.150 107 S CA -0.107 58.102 58.200 0.014 0.000 0.849 107 S CB 1.298 64.504 63.200 0.010 0.000 1.113 107 S HN 0.233 nan 8.310 nan 0.000 0.458 108 S N 1.545 117.252 115.700 0.012 0.000 2.419 108 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 108 S C 1.437 176.078 174.600 0.068 0.000 1.019 108 S CA 1.107 59.313 58.200 0.010 0.000 0.982 108 S CB -0.693 62.489 63.200 -0.031 0.000 0.789 108 S HN 0.752 nan 8.310 nan 0.000 0.490 109 K N 0.929 121.357 120.400 0.047 0.000 2.057 109 K HA 0.007 4.326 4.320 -0.001 0.000 0.207 109 K C 2.229 178.865 176.600 0.059 0.000 1.049 109 K CA 1.614 57.929 56.287 0.047 0.000 0.931 109 K CB -0.509 32.008 32.500 0.028 0.000 0.714 109 K HN 0.643 nan 8.250 nan 0.000 0.440 110 I N -0.926 119.678 120.570 0.056 0.000 2.500 110 I HA -0.187 3.983 4.170 -0.001 0.000 0.252 110 I C 2.337 178.493 176.117 0.066 0.000 1.142 110 I CA 1.339 62.667 61.300 0.047 0.000 1.451 110 I CB -0.394 37.617 38.000 0.020 0.000 1.093 110 I HN 0.189 nan 8.210 nan 0.000 0.430 111 H N 1.048 120.107 119.070 -0.018 0.000 2.319 111 H HA -0.181 4.375 4.556 -0.001 0.000 0.297 111 H C 1.716 177.037 175.328 -0.013 0.000 1.097 111 H CA 2.524 58.555 56.048 -0.029 0.000 1.285 111 H CB -0.122 29.621 29.762 -0.032 0.000 1.368 111 H HN 0.423 nan 8.280 nan 0.000 0.495 112 T N -0.454 114.180 114.554 0.134 0.000 2.852 112 T HA -0.092 4.257 4.350 -0.001 0.000 0.256 112 T C 2.227 176.942 174.700 0.025 0.000 1.038 112 T CA 1.585 63.733 62.100 0.080 0.000 1.141 112 T CB -0.214 68.724 68.868 0.116 0.000 0.869 112 T HN 0.524 nan 8.240 nan 0.000 0.439 113 S N 0.161 115.883 115.700 0.037 0.000 2.524 113 S HA 0.131 4.601 4.470 -0.001 0.000 0.216 113 S C 1.704 176.321 174.600 0.027 0.000 0.987 113 S CA 0.005 58.224 58.200 0.031 0.000 0.909 113 S CB 0.034 63.255 63.200 0.035 0.000 0.781 113 S HN 0.254 nan 8.310 nan 0.000 0.521 114 V N 0.687 120.616 119.914 0.026 0.000 2.996 114 V HA 0.414 4.534 4.120 -0.001 0.000 0.235 114 V C 2.816 178.945 176.094 0.059 0.000 1.205 114 V CA 0.715 63.038 62.300 0.038 0.000 1.225 114 V CB -0.609 31.241 31.823 0.045 0.000 0.995 114 V HN 0.504 nan 8.190 nan 0.000 0.484 115 A N 0.270 123.131 122.820 0.067 0.000 1.854 115 A HA -0.040 4.280 4.320 -0.001 0.000 0.214 115 A C 2.103 179.705 177.584 0.030 0.000 1.192 115 A CA 1.629 53.765 52.037 0.166 0.000 0.611 115 A CB -0.477 18.566 19.000 0.073 0.000 0.832 115 A HN 0.405 nan 8.150 nan 0.000 0.442 116 I N 0.227 120.734 120.570 -0.105 0.000 2.179 116 I HA -0.148 4.022 4.170 -0.001 0.000 0.242 116 I C -0.671 175.366 176.117 -0.133 0.000 1.088 116 I CA 1.339 62.551 61.300 -0.145 0.000 1.357 116 I CB -0.792 37.089 38.000 -0.197 0.000 1.051 116 I HN 0.219 nan 8.210 nan 0.000 0.409 117 P HA -0.207 nan 4.420 nan 0.000 0.216 117 P C 1.411 178.671 177.300 -0.067 0.000 1.150 117 P CA 1.539 64.577 63.100 -0.103 0.000 0.843 117 P CB -0.057 31.654 31.700 0.019 0.000 0.787 118 Q N -1.209 118.550 119.800 -0.068 0.000 2.187 118 Q HA -0.020 4.319 4.340 -0.001 0.000 0.199 118 Q C 2.197 178.124 176.000 -0.121 0.000 0.957 118 Q CA 0.866 56.602 55.803 -0.111 0.000 0.857 118 Q CB -0.400 28.218 28.738 -0.201 0.000 0.929 118 Q HN 0.277 nan 8.270 nan 0.000 0.453 119 I N 1.267 121.785 120.570 -0.087 0.000 2.252 119 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 119 I C 2.390 178.590 176.117 0.138 0.000 1.102 119 I CA 0.936 62.258 61.300 0.037 0.000 1.385 119 I CB -0.337 37.706 38.000 0.070 0.000 1.064 119 I HN 0.298 nan 8.210 nan 0.000 0.414 120 I N -0.434 120.133 120.570 -0.005 0.000 2.315 120 I HA -0.148 4.022 4.170 -0.001 0.000 0.248 120 I C 2.666 178.798 176.117 0.025 0.000 1.117 120 I CA 1.512 62.795 61.300 -0.029 0.000 1.404 120 I CB -0.924 36.927 38.000 -0.247 0.000 1.071 120 I HN 0.073 nan 8.210 nan 0.000 0.419 121 A N 2.165 124.995 122.820 0.018 0.000 1.892 121 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 121 A C 2.338 179.926 177.584 0.007 0.000 1.188 121 A CA 2.328 54.404 52.037 0.064 0.000 0.631 121 A CB -1.105 17.925 19.000 0.050 0.000 0.822 121 A HN 0.552 nan 8.150 nan 0.000 0.447 122 L N -1.525 119.664 121.223 -0.058 0.000 1.989 122 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 122 L C 2.142 178.865 176.870 -0.245 0.000 1.071 122 L CA 2.103 56.824 54.840 -0.198 0.000 0.749 122 L CB -0.788 41.073 42.059 -0.332 0.000 0.890 122 L HN 0.353 nan 8.230 nan 0.000 0.431 123 F N -0.129 119.812 119.950 -0.015 0.000 2.558 123 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 123 F C 2.187 177.983 175.800 -0.006 0.000 1.119 123 F CA 0.722 58.717 58.000 -0.009 0.000 1.451 123 F CB -0.341 38.650 39.000 -0.016 0.000 1.091 123 F HN 0.229 nan 8.300 nan 0.000 0.563 124 E N 0.302 120.580 120.200 0.131 0.000 2.489 124 E HA 0.065 4.415 4.350 -0.001 0.000 0.193 124 E C 0.580 177.201 176.600 0.035 0.000 1.057 124 E CA -0.140 56.312 56.400 0.086 0.000 0.866 124 E CB 0.125 29.887 29.700 0.104 0.000 0.916 124 E HN 0.333 nan 8.360 nan 0.000 0.500 125 L N 1.341 122.567 121.223 0.006 0.000 2.482 125 L HA 0.013 4.352 4.340 -0.001 0.000 0.273 125 L C 0.423 177.273 176.870 -0.033 0.000 1.228 125 L CA -0.030 54.799 54.840 -0.018 0.000 0.827 125 L CB 0.242 42.279 42.059 -0.035 0.000 1.099 125 L HN -0.066 nan 8.230 nan 0.000 0.494 126 D N 0.462 120.822 120.400 -0.067 0.000 2.424 126 D HA 0.039 4.678 4.640 -0.001 0.000 0.244 126 D C 0.107 176.338 176.300 -0.115 0.000 1.134 126 D CA 0.342 54.228 54.000 -0.190 0.000 0.881 126 D CB 0.199 40.836 40.800 -0.272 0.000 1.191 126 D HN 0.442 nan 8.370 nan 0.000 0.445 127 H N 1.216 120.302 119.070 0.026 0.000 2.713 127 H HA -0.195 4.361 4.556 -0.001 0.000 0.311 127 H C 1.358 176.703 175.328 0.028 0.000 1.175 127 H CA 0.763 56.828 56.048 0.029 0.000 1.143 127 H CB -1.814 27.959 29.762 0.019 0.000 1.434 127 H HN 0.428 nan 8.280 nan 0.000 0.418 128 S N -0.577 115.184 115.700 0.102 0.000 2.368 128 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 128 S C 2.159 176.808 174.600 0.080 0.000 1.030 128 S CA 0.950 59.180 58.200 0.050 0.000 0.999 128 S CB 0.074 63.279 63.200 0.009 0.000 0.844 128 S HN 0.374 nan 8.310 nan 0.000 0.459 129 I N 2.585 123.252 120.570 0.163 0.000 2.179 129 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 129 I C 2.897 179.081 176.117 0.111 0.000 1.088 129 I CA 1.869 63.274 61.300 0.174 0.000 1.357 129 I CB -1.301 36.804 38.000 0.175 0.000 1.051 129 I HN 0.570 nan 8.210 nan 0.000 0.409 130 E N 1.267 121.529 120.200 0.104 0.000 2.150 130 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 130 E C 2.322 178.949 176.600 0.044 0.000 0.985 130 E CA 0.915 57.355 56.400 0.066 0.000 0.814 130 E CB 0.121 29.852 29.700 0.052 0.000 0.752 130 E HN 0.412 nan 8.360 nan 0.000 0.466 131 R N 0.096 120.628 120.500 0.053 0.000 2.075 131 R HA 0.023 4.362 4.340 -0.001 0.000 0.226 131 R C 2.623 178.925 176.300 0.004 0.000 1.114 131 R CA 0.935 57.050 56.100 0.026 0.000 0.972 131 R CB -0.251 30.070 30.300 0.034 0.000 0.869 131 R HN 0.209 nan 8.270 nan 0.000 0.437 132 L N 0.451 121.674 121.223 -0.001 0.000 2.043 132 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 132 L C 2.308 179.180 176.870 0.003 0.000 1.075 132 L CA 1.202 56.031 54.840 -0.018 0.000 0.752 132 L CB -0.431 41.614 42.059 -0.024 0.000 0.891 132 L HN 0.070 nan 8.230 nan 0.000 0.432 133 V N -0.228 119.703 119.914 0.027 0.000 2.490 133 V HA -0.231 3.889 4.120 -0.001 0.000 0.250 133 V C 1.697 177.798 176.094 0.013 0.000 1.061 133 V CA 1.537 63.854 62.300 0.029 0.000 1.064 133 V CB -0.583 31.267 31.823 0.045 0.000 0.670 133 V HN 0.504 nan 8.190 nan 0.000 0.461 134 N N -1.012 117.692 118.700 0.007 0.000 2.383 134 N HA 0.036 4.775 4.740 -0.001 0.000 0.192 134 N C 0.261 175.766 175.510 -0.007 0.000 1.141 134 N CA 0.143 53.193 53.050 -0.001 0.000 0.851 134 N CB -0.269 38.215 38.487 -0.004 0.000 0.976 134 N HN 0.373 nan 8.380 nan 0.000 0.465 135 C N 0.968 120.260 119.300 -0.013 0.000 2.585 135 C HA 0.179 4.638 4.460 -0.001 0.000 0.406 135 C C 1.809 176.787 174.990 -0.021 0.000 1.312 135 C CA -0.317 58.688 59.018 -0.022 0.000 1.924 135 C CB 0.446 28.164 27.740 -0.037 0.000 2.578 135 C HN 0.307 nan 8.230 nan 0.000 0.580 136 K N 0.568 120.956 120.400 -0.019 0.000 2.276 136 K HA 0.076 4.396 4.320 -0.001 0.000 0.198 136 K C 0.883 177.471 176.600 -0.020 0.000 1.052 136 K CA 0.621 56.898 56.287 -0.016 0.000 0.984 136 K CB 0.308 32.801 32.500 -0.012 0.000 0.836 136 K HN 0.879 nan 8.250 nan 0.000 0.490 137 T N -3.007 111.533 114.554 -0.024 0.000 2.906 137 T HA 0.338 4.688 4.350 -0.001 0.000 0.295 137 T C -2.455 172.223 174.700 -0.036 0.000 1.061 137 T CA -2.276 59.810 62.100 -0.023 0.000 1.000 137 T CB 1.886 70.746 68.868 -0.013 0.000 1.103 137 T HN -0.301 nan 8.240 nan 0.000 0.486 138 P HA -0.105 nan 4.420 nan 0.000 0.216 138 P C 1.217 178.497 177.300 -0.033 0.000 1.150 138 P CA 1.123 64.189 63.100 -0.056 0.000 0.843 138 P CB 0.099 31.780 31.700 -0.031 0.000 0.787 139 E N -0.166 120.027 120.200 -0.012 0.000 2.130 139 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 139 E C 1.910 178.505 176.600 -0.009 0.000 0.998 139 E CA 1.261 57.659 56.400 -0.003 0.000 0.806 139 E CB -0.768 28.933 29.700 0.001 0.000 0.738 139 E HN 0.452 nan 8.360 nan 0.000 0.459 140 E N -0.286 119.903 120.200 -0.018 0.000 2.077 140 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 140 E C 2.068 178.651 176.600 -0.028 0.000 0.989 140 E CA 1.199 57.586 56.400 -0.021 0.000 0.800 140 E CB -0.005 29.681 29.700 -0.023 0.000 0.746 140 E HN 0.071 nan 8.360 nan 0.000 0.452 141 V N 1.429 121.316 119.914 -0.045 0.000 2.295 141 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 141 V C 2.289 178.376 176.094 -0.012 0.000 1.049 141 V CA 1.491 63.756 62.300 -0.058 0.000 1.024 141 V CB -0.422 31.322 31.823 -0.132 0.000 0.648 141 V HN 0.265 nan 8.190 nan 0.000 0.447 142 L N 0.101 121.332 121.223 0.014 0.000 2.083 142 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 142 L C 2.735 179.615 176.870 0.015 0.000 1.083 142 L CA 1.444 56.315 54.840 0.050 0.000 0.752 142 L CB -0.860 41.233 42.059 0.057 0.000 0.899 142 L HN 0.359 nan 8.230 nan 0.000 0.433 143 A N 0.039 122.859 122.820 0.001 0.000 1.908 143 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 143 A C 2.337 179.912 177.584 -0.014 0.000 1.181 143 A CA 1.923 53.956 52.037 -0.006 0.000 0.627 143 A CB -0.522 18.474 19.000 -0.007 0.000 0.818 143 A HN 0.344 nan 8.150 nan 0.000 0.445 144 M N -0.772 118.814 119.600 -0.022 0.000 2.108 144 M HA -0.168 4.312 4.480 -0.001 0.000 0.261 144 M C 2.107 178.381 176.300 -0.044 0.000 1.066 144 M CA 1.540 56.816 55.300 -0.039 0.000 1.107 144 M CB -0.533 32.030 32.600 -0.061 0.000 1.356 144 M HN 0.276 nan 8.290 nan 0.000 0.406 145 V N 0.241 120.139 119.914 -0.027 0.000 2.343 145 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 145 V C 2.353 178.422 176.094 -0.041 0.000 1.051 145 V CA 1.682 63.960 62.300 -0.038 0.000 1.036 145 V CB -0.711 31.108 31.823 -0.007 0.000 0.654 145 V HN 0.418 nan 8.190 nan 0.000 0.451 146 E N 0.118 120.302 120.200 -0.026 0.000 2.070 146 E HA -0.290 4.060 4.350 -0.001 0.000 0.197 146 E C 2.207 178.792 176.600 -0.025 0.000 1.004 146 E CA 1.666 58.052 56.400 -0.024 0.000 0.805 146 E CB -0.386 29.305 29.700 -0.015 0.000 0.744 146 E HN 0.756 nan 8.360 nan 0.000 0.451 147 E N 0.875 121.060 120.200 -0.024 0.000 2.265 147 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 147 E C 1.799 178.384 176.600 -0.024 0.000 0.996 147 E CA 1.146 57.533 56.400 -0.022 0.000 0.832 147 E CB 0.079 29.767 29.700 -0.021 0.000 0.756 147 E HN 0.183 nan 8.360 nan 0.000 0.491 148 S N -0.043 115.637 115.700 -0.033 0.000 2.522 148 S HA 0.000 4.470 4.470 -0.001 0.000 0.227 148 S C 1.576 176.166 174.600 -0.017 0.000 0.986 148 S CA 0.203 58.385 58.200 -0.029 0.000 0.929 148 S CB 0.013 63.182 63.200 -0.051 0.000 0.769 148 S HN 0.160 nan 8.310 nan 0.000 0.529 149 K N 1.755 122.141 120.400 -0.023 0.000 2.439 149 K HA 0.032 4.351 4.320 -0.001 0.000 0.197 149 K C 1.810 178.402 176.600 -0.013 0.000 1.041 149 K CA 1.064 57.339 56.287 -0.020 0.000 0.970 149 K CB -0.181 32.304 32.500 -0.026 0.000 0.773 149 K HN 0.651 nan 8.250 nan 0.000 0.479 150 S N -0.122 115.571 115.700 -0.013 0.000 2.605 150 S HA 0.026 4.496 4.470 -0.001 0.000 0.217 150 S C 0.678 175.268 174.600 -0.017 0.000 0.958 150 S CA -0.527 57.664 58.200 -0.015 0.000 0.919 150 S CB 0.181 63.371 63.200 -0.016 0.000 0.780 150 S HN 0.061 nan 8.310 nan 0.000 0.507 151 S N 2.769 118.468 115.700 -0.001 0.000 2.558 151 S HA 0.208 4.678 4.470 -0.001 0.000 0.288 151 S C -1.498 173.077 174.600 -0.043 0.000 1.318 151 S CA -0.965 57.239 58.200 0.008 0.000 1.056 151 S CB 0.641 63.895 63.200 0.090 0.000 0.853 151 S HN 0.203 nan 8.310 nan 0.000 0.505 152 P HA -0.030 nan 4.420 nan 0.000 0.220 152 P C 0.517 177.681 177.300 -0.227 0.000 1.148 152 P CA 1.183 64.152 63.100 -0.219 0.000 0.803 152 P CB -0.075 31.422 31.700 -0.339 0.000 0.782 153 Y N -0.711 119.583 120.300 -0.011 0.000 2.315 153 Y HA -0.125 4.423 4.550 -0.002 0.000 0.288 153 Y C 2.017 177.907 175.900 -0.016 0.000 1.154 153 Y CA 0.594 58.688 58.100 -0.012 0.000 1.229 153 Y CB -0.782 37.671 38.460 -0.010 0.000 0.980 153 Y HN -0.076 nan 8.280 nan 0.000 0.540 154 L N -0.683 120.594 121.223 0.089 0.000 2.567 154 L HA 0.003 4.343 4.340 -0.001 0.000 0.225 154 L C 1.708 178.586 176.870 0.014 0.000 1.119 154 L CA 0.317 55.184 54.840 0.045 0.000 0.871 154 L CB -0.224 41.850 42.059 0.024 0.000 1.036 154 L HN 0.250 nan 8.230 nan 0.000 0.459 155 E N 0.783 120.981 120.200 -0.002 0.000 2.160 155 E HA -0.091 4.259 4.350 -0.001 0.000 0.195 155 E C 1.230 177.827 176.600 -0.004 0.000 0.991 155 E CA 0.901 57.294 56.400 -0.012 0.000 0.810 155 E CB 0.058 29.741 29.700 -0.029 0.000 0.742 155 E HN 0.482 nan 8.360 nan 0.000 0.466 156 G N 0.000 108.803 108.800 0.005 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 156 G CA 0.000 45.105 45.100 0.008 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925