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 3c6v_1_B DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXPR WLIQHSPNTL TPEEKSHLAQ QITQAYVGFG LPAFYVQVHF DATA SEQUENCE IEQPAGTSFI GGEQHPNFVA LTIYHLARTX TSDEQRQGFL KRIDAFLTPX DATA SEQUENCE FEPKGIDWEY FVTEAPRDLW KINGLAPPAA GSEEEKVWVR ENRPVRF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.705 176.600 0.175 0.000 1.382 -6 E CA 0.000 56.481 56.400 0.135 0.000 0.976 -6 E CB 0.000 nan 29.700 nan 0.000 0.812 -5 N N -1.062 117.714 118.700 0.126 0.000 1.482 -5 N HA -0.331 4.409 4.740 0.000 0.000 0.143 -5 N C 2.052 177.586 175.510 0.041 0.000 0.494 -5 N CA 3.600 56.734 53.050 0.141 0.000 1.128 -5 N CB -1.973 nan 38.487 nan 0.000 1.360 -5 N HN 1.690 nan 8.380 nan 0.000 0.441 -4 L N -1.081 120.114 121.223 -0.047 0.000 2.137 -4 L HA -0.140 4.200 4.340 0.000 0.000 0.213 -4 L C 2.429 179.022 176.870 -0.462 0.000 1.085 -4 L CA 2.344 57.015 54.840 -0.282 0.000 0.760 -4 L CB -0.381 41.394 42.059 -0.472 0.000 0.893 -4 L HN 0.773 nan 8.230 nan 0.000 0.434 -3 Y N -3.270 116.898 120.300 -0.220 0.000 2.478 -3 Y HA 0.096 4.646 4.550 0.000 0.000 0.261 -3 Y C 1.390 176.858 175.900 -0.721 0.000 1.127 -3 Y CA 0.007 57.810 58.100 -0.496 0.000 1.288 -3 Y CB 0.162 38.273 38.460 -0.581 0.000 1.084 -3 Y HN -0.012 nan 8.280 nan 0.000 0.530 -2 F N 0.358 120.176 119.950 -0.220 0.000 2.647 -2 F HA 0.090 4.617 4.527 0.000 0.000 0.300 -2 F C 1.836 177.652 175.800 0.026 0.000 1.106 -2 F CA -0.255 57.660 58.000 -0.141 0.000 1.313 -2 F CB 0.173 38.919 39.000 -0.424 0.000 1.007 -2 F HN 0.112 nan 8.300 nan 0.000 0.536 -1 Q N 0.013 119.838 119.800 0.043 0.000 2.435 -1 Q HA 0.390 4.730 4.340 0.000 0.000 0.207 -1 Q C 0.897 176.933 176.000 0.060 0.000 0.956 -1 Q CA 0.727 56.574 55.803 0.073 0.000 0.917 -1 Q CB 0.477 29.213 28.738 -0.004 0.000 0.997 -1 Q HN 0.250 nan 8.270 nan 0.000 0.497 3 R N 0.546 121.185 120.500 0.232 0.000 2.451 3 R HA 0.616 4.956 4.340 0.000 0.000 0.307 3 R C -1.790 174.771 176.300 0.436 0.000 0.965 3 R CA -0.165 56.106 56.100 0.285 0.000 0.865 3 R CB 0.686 31.071 30.300 0.140 0.000 1.174 3 R HN 0.416 nan 8.270 nan 0.000 0.455 4 W N 5.461 126.812 121.300 0.085 0.000 2.429 4 W HA 0.427 5.087 4.660 0.000 0.000 0.314 4 W C -0.968 175.586 176.519 0.059 0.000 1.062 4 W CA -0.804 56.572 57.345 0.052 0.000 1.211 4 W CB 1.391 30.845 29.460 -0.011 0.000 1.305 4 W HN 0.373 nan 8.180 nan 0.000 0.476 5 L N 5.701 127.067 121.223 0.239 0.000 2.305 5 L HA 0.629 4.969 4.340 0.000 0.000 0.284 5 L C -0.962 175.976 176.870 0.114 0.000 1.013 5 L CA -0.704 54.250 54.840 0.190 0.000 0.819 5 L CB 0.607 42.814 42.059 0.246 0.000 1.227 5 L HN 0.346 nan 8.230 nan 0.000 0.417 6 I N 5.199 125.802 120.570 0.056 0.000 2.466 6 I HA 0.336 4.506 4.170 0.000 0.000 0.279 6 I C -0.467 175.790 176.117 0.234 0.000 1.033 6 I CA -0.479 60.871 61.300 0.084 0.000 1.123 6 I CB 1.395 39.279 38.000 -0.192 0.000 1.237 6 I HN 0.612 nan 8.210 nan 0.000 0.460 7 Q N 5.227 125.172 119.800 0.242 0.000 2.235 7 Q HA 0.514 4.854 4.340 0.000 0.000 0.250 7 Q C -0.912 175.196 176.000 0.181 0.000 0.909 7 Q CA -0.447 55.487 55.803 0.219 0.000 0.910 7 Q CB 1.619 30.516 28.738 0.264 0.000 1.223 7 Q HN 0.668 nan 8.270 nan 0.000 0.432 8 H N -2.609 116.404 119.070 -0.096 0.000 3.042 8 H HA 0.459 5.015 4.556 0.000 0.000 0.346 8 H C -1.137 173.799 175.328 -0.653 0.000 1.294 8 H CA -1.102 54.564 56.048 -0.637 0.000 1.141 8 H CB 0.492 30.086 29.762 -0.279 0.000 1.872 8 H HN 0.555 nan 8.280 nan 0.000 0.541 9 S N 0.714 115.882 115.700 -0.888 0.000 2.608 9 S HA 0.381 4.851 4.470 0.000 0.000 0.261 9 S C -2.458 172.118 174.600 -0.041 0.000 1.314 9 S CA -1.123 56.896 58.200 -0.301 0.000 0.992 9 S CB 0.362 63.487 63.200 -0.125 0.000 0.935 9 S HN 0.603 nan 8.310 nan 0.000 0.564 10 P HA 0.250 nan 4.420 nan 0.000 0.269 10 P C -0.448 176.880 177.300 0.048 0.000 1.215 10 P CA -0.077 63.048 63.100 0.043 0.000 0.780 10 P CB -0.185 31.533 31.700 0.029 0.000 0.898 11 N N -1.211 117.518 118.700 0.048 0.000 2.727 11 N HA -0.160 4.580 4.740 0.000 0.000 0.249 11 N C 0.146 175.664 175.510 0.014 0.000 1.048 11 N CA 1.040 54.105 53.050 0.024 0.000 0.714 11 N CB -1.615 36.886 38.487 0.023 0.000 0.959 11 N HN 0.426 nan 8.380 nan 0.000 0.544 12 T N -0.974 113.582 114.554 0.003 0.000 3.098 12 T HA 0.269 4.619 4.350 0.000 0.000 0.246 12 T C 0.365 175.022 174.700 -0.072 0.000 0.983 12 T CA 0.297 62.379 62.100 -0.030 0.000 1.094 12 T CB 0.728 69.564 68.868 -0.053 0.000 1.035 12 T HN 0.074 nan 8.240 nan 0.000 0.456 13 L N 2.674 123.804 121.223 -0.155 0.000 2.362 13 L HA 0.521 4.861 4.340 0.000 0.000 0.275 13 L C 0.352 177.114 176.870 -0.179 0.000 0.998 13 L CA -1.012 53.717 54.840 -0.186 0.000 0.820 13 L CB 2.025 43.882 42.059 -0.337 0.000 1.270 13 L HN 0.215 nan 8.230 nan 0.000 0.415 14 T N -1.243 113.234 114.554 -0.128 0.000 2.849 14 T HA 0.288 4.638 4.350 0.000 0.000 0.284 14 T C -1.987 172.616 174.700 -0.161 0.000 1.004 14 T CA -1.672 60.361 62.100 -0.112 0.000 1.021 14 T CB 1.327 70.150 68.868 -0.075 0.000 1.013 14 T HN 0.305 nan 8.240 nan 0.000 0.527 15 P HA -0.071 nan 4.420 nan 0.000 0.216 15 P C 1.209 178.423 177.300 -0.143 0.000 1.150 15 P CA 1.015 64.025 63.100 -0.150 0.000 0.837 15 P CB 0.042 31.689 31.700 -0.089 0.000 0.786 16 E N -0.194 119.944 120.200 -0.102 0.000 2.077 16 E HA -0.179 4.171 4.350 0.000 0.000 0.193 16 E C 1.945 178.503 176.600 -0.070 0.000 0.989 16 E CA 1.208 57.560 56.400 -0.079 0.000 0.800 16 E CB -0.758 28.901 29.700 -0.070 0.000 0.746 16 E HN 0.411 nan 8.360 nan 0.000 0.452 17 E N 0.593 120.741 120.200 -0.087 0.000 2.072 17 E HA -0.156 4.194 4.350 0.000 0.000 0.191 17 E C 1.893 178.436 176.600 -0.096 0.000 0.985 17 E CA 1.007 57.377 56.400 -0.051 0.000 0.801 17 E CB -0.039 29.631 29.700 -0.050 0.000 0.750 17 E HN 0.156 nan 8.360 nan 0.000 0.452 18 K N 0.415 120.635 120.400 -0.301 0.000 2.063 18 K HA -0.164 4.156 4.320 0.000 0.000 0.208 18 K C 2.428 178.891 176.600 -0.227 0.000 1.048 18 K CA 1.442 57.346 56.287 -0.639 0.000 0.928 18 K CB -0.271 31.518 32.500 -1.185 0.000 0.713 18 K HN -0.036 nan 8.250 nan 0.000 0.442 19 S N 0.322 115.936 115.700 -0.143 0.000 2.368 19 S HA -0.202 4.269 4.470 0.000 0.000 0.224 19 S C 2.016 176.611 174.600 -0.009 0.000 1.029 19 S CA 1.004 59.177 58.200 -0.045 0.000 0.988 19 S CB -0.289 62.888 63.200 -0.039 0.000 0.838 19 S HN 0.390 nan 8.310 nan 0.000 0.462 20 H N 0.063 119.076 119.070 -0.095 0.000 2.353 20 H HA -0.063 4.493 4.556 0.000 0.000 0.300 20 H C 2.232 177.479 175.328 -0.135 0.000 1.090 20 H CA 1.666 57.652 56.048 -0.104 0.000 1.327 20 H CB -0.280 29.424 29.762 -0.096 0.000 1.383 20 H HN 0.410 nan 8.280 nan 0.000 0.508 21 L N 1.315 122.450 121.223 -0.147 0.000 2.042 21 L HA -0.118 4.222 4.340 0.000 0.000 0.210 21 L C 2.725 179.413 176.870 -0.303 0.000 1.076 21 L CA 1.993 56.704 54.840 -0.215 0.000 0.749 21 L CB -1.097 41.015 42.059 0.088 0.000 0.893 21 L HN 0.322 nan 8.230 nan 0.000 0.432 22 A N -1.368 121.389 122.820 -0.105 0.000 1.933 22 A HA -0.257 4.063 4.320 0.000 0.000 0.218 22 A C 2.192 179.622 177.584 -0.257 0.000 1.175 22 A CA 1.825 53.775 52.037 -0.146 0.000 0.628 22 A CB -0.527 18.485 19.000 0.019 0.000 0.814 22 A HN 0.661 nan 8.150 nan 0.000 0.444 23 Q N -0.792 118.859 119.800 -0.247 0.000 2.079 23 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 23 Q C 2.342 178.122 176.000 -0.367 0.000 0.974 23 Q CA 1.534 57.190 55.803 -0.244 0.000 0.840 23 Q CB -0.189 28.443 28.738 -0.176 0.000 0.898 23 Q HN 0.764 nan 8.270 nan 0.000 0.430 24 Q N 0.334 119.782 119.800 -0.587 0.000 2.050 24 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 24 Q C 2.133 177.567 176.000 -0.943 0.000 0.980 24 Q CA 1.172 56.501 55.803 -0.790 0.000 0.840 24 Q CB -0.143 27.953 28.738 -1.070 0.000 0.898 24 Q HN 0.417 nan 8.270 nan 0.000 0.424 25 I N 0.368 120.309 120.570 -1.049 0.000 2.179 25 I HA -0.287 3.883 4.170 0.000 0.000 0.242 25 I C 2.282 178.265 176.117 -0.223 0.000 1.088 25 I CA 1.283 62.113 61.300 -0.783 0.000 1.357 25 I CB -0.457 36.952 38.000 -0.985 0.000 1.051 25 I HN 0.207 nan 8.210 nan 0.000 0.409 26 T N -0.286 114.133 114.554 -0.225 0.000 2.684 26 T HA -0.286 4.064 4.350 0.000 0.000 0.267 26 T C 1.841 176.559 174.700 0.031 0.000 1.036 26 T CA 1.672 63.743 62.100 -0.047 0.000 1.148 26 T CB -0.305 68.514 68.868 -0.081 0.000 0.863 26 T HN 0.245 nan 8.240 nan 0.000 0.436 27 Q N 1.342 121.101 119.800 -0.068 0.000 2.124 27 Q HA 0.025 4.365 4.340 0.000 0.000 0.202 27 Q C 2.268 178.278 176.000 0.016 0.000 0.977 27 Q CA 1.767 57.546 55.803 -0.039 0.000 0.850 27 Q CB -0.797 27.885 28.738 -0.093 0.000 0.901 27 Q HN 0.519 nan 8.270 nan 0.000 0.429 28 A N -0.654 122.195 122.820 0.048 0.000 1.883 28 A HA -0.207 4.113 4.320 0.000 0.000 0.217 28 A C 1.896 179.541 177.584 0.101 0.000 1.186 28 A CA 1.738 53.842 52.037 0.112 0.000 0.624 28 A CB -1.066 18.095 19.000 0.270 0.000 0.822 28 A HN 0.563 nan 8.150 nan 0.000 0.444 29 Y N -0.679 119.793 120.300 0.287 0.000 2.263 29 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 29 Y C 2.561 178.561 175.900 0.167 0.000 1.130 29 Y CA 1.102 59.406 58.100 0.339 0.000 1.179 29 Y CB -0.425 38.235 38.460 0.334 0.000 0.998 29 Y HN 0.089 nan 8.280 nan 0.000 0.532 30 V N -0.280 119.773 119.914 0.230 0.000 2.392 30 V HA -0.283 3.837 4.120 0.000 0.000 0.249 30 V C 2.476 178.584 176.094 0.024 0.000 1.059 30 V CA 2.023 64.381 62.300 0.097 0.000 1.051 30 V CB -1.333 30.520 31.823 0.050 0.000 0.658 30 V HN 0.597 nan 8.190 nan 0.000 0.455 31 G N -1.420 107.362 108.800 -0.030 0.000 2.470 31 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 31 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 31 G C 1.083 175.752 174.900 -0.385 0.000 1.121 31 G CA 0.352 45.325 45.100 -0.213 0.000 0.766 31 G HN 0.545 nan 8.290 nan 0.000 0.553 32 F N 0.301 120.140 119.950 -0.185 0.000 2.639 32 F HA 0.388 4.915 4.527 0.000 0.000 0.300 32 F C 1.765 177.552 175.800 -0.021 0.000 1.109 32 F CA 0.211 58.127 58.000 -0.141 0.000 1.335 32 F CB 0.757 39.612 39.000 -0.243 0.000 1.014 32 F HN 0.196 nan 8.300 nan 0.000 0.537 33 G N 0.578 109.427 108.800 0.082 0.000 2.157 33 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 33 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 33 G C 0.016 174.946 174.900 0.051 0.000 0.979 33 G CA -0.305 44.830 45.100 0.059 0.000 0.650 33 G HN 0.213 nan 8.290 nan 0.000 0.529 34 L N 1.804 123.072 121.223 0.076 0.000 2.426 34 L HA 0.555 4.895 4.340 0.000 0.000 0.271 34 L C -1.661 175.104 176.870 -0.176 0.000 1.169 34 L CA -1.645 53.158 54.840 -0.062 0.000 0.836 34 L CB 0.438 42.549 42.059 0.087 0.000 1.112 34 L HN -0.081 nan 8.230 nan 0.000 0.465 35 P HA 0.039 nan 4.420 nan 0.000 0.265 35 P C -0.123 177.077 177.300 -0.167 0.000 1.193 35 P CA 0.189 63.144 63.100 -0.242 0.000 0.765 35 P CB 0.786 32.311 31.700 -0.292 0.000 0.823 36 A N 4.451 127.302 122.820 0.051 0.000 1.917 36 A HA -0.238 4.082 4.320 0.000 0.000 0.219 36 A C 1.709 179.367 177.584 0.123 0.000 1.182 36 A CA 2.016 54.103 52.037 0.083 0.000 0.633 36 A CB -1.753 17.308 19.000 0.101 0.000 0.819 36 A HN 0.715 nan 8.150 nan 0.000 0.448 37 F N -2.157 117.861 119.950 0.113 0.000 2.546 37 F HA -0.048 4.479 4.527 0.000 0.000 0.298 37 F C 1.627 177.612 175.800 0.308 0.000 1.120 37 F CA 0.401 58.499 58.000 0.163 0.000 1.456 37 F CB -0.722 38.356 39.000 0.130 0.000 1.088 37 F HN 0.192 nan 8.300 nan 0.000 0.572 38 Y N 1.318 121.276 120.300 -0.571 0.000 2.333 38 Y HA 0.036 4.586 4.550 0.000 0.000 0.290 38 Y C 1.116 176.944 175.900 -0.120 0.000 1.144 38 Y CA -0.405 57.496 58.100 -0.333 0.000 1.228 38 Y CB -1.050 37.309 38.460 -0.169 0.000 0.985 38 Y HN -0.106 nan 8.280 nan 0.000 0.542 39 V N 3.156 123.097 119.914 0.044 0.000 2.405 39 V HA 0.089 4.209 4.120 0.000 0.000 0.264 39 V C -0.048 176.021 176.094 -0.042 0.000 1.048 39 V CA -0.491 61.770 62.300 -0.064 0.000 0.966 39 V CB 0.304 32.060 31.823 -0.112 0.000 1.015 39 V HN 0.156 nan 8.190 nan 0.000 0.477 40 Q N 3.816 123.599 119.800 -0.028 0.000 2.316 40 Q HA 0.671 5.011 4.340 0.000 0.000 0.264 40 Q C -1.253 174.659 176.000 -0.148 0.000 0.987 40 Q CA -0.635 55.120 55.803 -0.080 0.000 0.852 40 Q CB 2.865 31.651 28.738 0.080 0.000 1.287 40 Q HN 0.557 nan 8.270 nan 0.000 0.448 41 V N 3.493 123.196 119.914 -0.352 0.000 2.482 41 V HA 0.321 4.441 4.120 0.000 0.000 0.295 41 V C -0.863 174.983 176.094 -0.412 0.000 1.026 41 V CA -0.792 61.344 62.300 -0.273 0.000 0.856 41 V CB 1.537 33.218 31.823 -0.238 0.000 1.001 41 V HN 0.734 nan 8.190 nan 0.000 0.424 42 H N 4.474 123.531 119.070 -0.022 0.000 2.547 42 H HA 0.523 5.079 4.556 0.000 0.000 0.342 42 H C -1.227 174.082 175.328 -0.032 0.000 1.048 42 H CA -0.454 55.627 56.048 0.055 0.000 1.204 42 H CB 1.920 31.736 29.762 0.090 0.000 1.493 42 H HN 0.457 nan 8.280 nan 0.000 0.511 43 F N 2.509 122.616 119.950 0.262 0.000 2.421 43 F HA 0.418 4.945 4.527 0.000 0.000 0.337 43 F C 0.561 176.499 175.800 0.231 0.000 1.105 43 F CA -0.553 57.611 58.000 0.273 0.000 1.049 43 F CB 1.380 40.539 39.000 0.264 0.000 1.139 43 F HN 0.280 nan 8.300 nan 0.000 0.479 44 I N 2.388 123.156 120.570 0.329 0.000 2.439 44 I HA 0.182 4.352 4.170 0.000 0.000 0.283 44 I C -0.480 175.552 176.117 -0.142 0.000 1.023 44 I CA -0.602 60.775 61.300 0.129 0.000 1.100 44 I CB 1.756 39.820 38.000 0.108 0.000 1.238 44 I HN 0.592 nan 8.210 nan 0.000 0.445 45 E N 6.305 126.370 120.200 -0.225 0.000 2.316 45 E HA 0.126 4.476 4.350 0.000 0.000 0.275 45 E C -0.733 175.746 176.600 -0.200 0.000 1.029 45 E CA -0.472 55.629 56.400 -0.499 0.000 0.871 45 E CB 0.821 30.392 29.700 -0.214 0.000 1.022 45 E HN 0.392 nan 8.360 nan 0.000 0.418 46 Q N 5.154 124.847 119.800 -0.179 0.000 2.360 46 Q HA 0.297 4.637 4.340 0.000 0.000 0.254 46 Q C -2.255 173.749 176.000 0.008 0.000 0.975 46 Q CA -2.147 53.654 55.803 -0.003 0.000 0.912 46 Q CB 1.266 30.093 28.738 0.148 0.000 1.212 46 Q HN 0.457 nan 8.270 nan 0.000 0.452 47 P HA -0.047 nan 4.420 nan 0.000 0.269 47 P C -0.625 176.687 177.300 0.019 0.000 1.217 47 P CA 0.035 63.146 63.100 0.018 0.000 0.783 47 P CB 0.517 32.231 31.700 0.023 0.000 0.898 48 A N 2.049 124.879 122.820 0.016 0.000 2.540 48 A HA 0.402 4.722 4.320 0.000 0.000 0.239 48 A C 1.506 179.079 177.584 -0.019 0.000 1.061 48 A CA 0.841 52.878 52.037 -0.001 0.000 0.758 48 A CB -1.439 17.566 19.000 0.009 0.000 0.991 48 A HN 0.888 nan 8.150 nan 0.000 0.502 49 G N 1.089 109.837 108.800 -0.087 0.000 2.175 49 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 49 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 49 G C 0.789 175.673 174.900 -0.026 0.000 0.982 49 G CA 1.210 46.275 45.100 -0.058 0.000 0.641 49 G HN 2.094 nan 8.290 nan 0.000 0.527 50 T N -2.832 111.675 114.554 -0.079 0.000 3.044 50 T HA 0.613 4.963 4.350 0.000 0.000 0.260 50 T C 0.617 175.301 174.700 -0.027 0.000 1.019 50 T CA 0.956 63.082 62.100 0.044 0.000 0.921 50 T CB 0.808 69.717 68.868 0.068 0.000 1.053 50 T HN 0.531 nan 8.240 nan 0.000 0.533 51 S N 0.737 116.213 115.700 -0.374 0.000 2.532 51 S HA 0.754 5.224 4.470 0.000 0.000 0.299 51 S C -1.583 172.536 174.600 -0.801 0.000 1.105 51 S CA -0.665 57.318 58.200 -0.361 0.000 1.018 51 S CB 1.034 64.109 63.200 -0.209 0.000 1.021 51 S HN 0.362 nan 8.310 nan 0.000 0.483 52 F N 2.210 122.077 119.950 -0.139 0.000 2.557 52 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 52 F C -0.338 175.374 175.800 -0.146 0.000 1.141 52 F CA -0.695 57.245 58.000 -0.101 0.000 0.922 52 F CB 1.246 40.212 39.000 -0.058 0.000 1.194 52 F HN 0.315 nan 8.300 nan 0.000 0.443 53 I N 2.419 122.999 120.570 0.017 0.000 2.439 53 I HA 0.428 4.598 4.170 0.000 0.000 0.285 53 I C 0.644 176.788 176.117 0.045 0.000 1.021 53 I CA -0.747 60.544 61.300 -0.016 0.000 1.091 53 I CB 1.753 39.718 38.000 -0.058 0.000 1.242 53 I HN 0.868 nan 8.210 nan 0.000 0.439 54 G N 4.208 113.024 108.800 0.027 0.000 2.258 54 G HA2 -0.195 3.765 3.960 0.000 0.000 0.274 54 G HA3 -0.195 3.765 3.960 0.000 0.000 0.274 54 G C 1.049 175.978 174.900 0.049 0.000 1.021 54 G CA 0.729 45.844 45.100 0.025 0.000 0.798 54 G HN 1.517 nan 8.290 nan 0.000 0.507 55 G N -1.169 107.689 108.800 0.096 0.000 2.199 55 G HA2 -0.279 3.682 3.960 0.000 0.000 0.254 55 G HA3 -0.279 3.682 3.960 0.000 0.000 0.254 55 G C 0.220 175.261 174.900 0.236 0.000 0.982 55 G CA 1.208 46.396 45.100 0.146 0.000 0.632 55 G HN 1.443 nan 8.290 nan 0.000 0.529 56 E N 1.035 121.323 120.200 0.147 0.000 2.289 56 E HA 0.364 4.714 4.350 0.000 0.000 0.278 56 E C 0.336 176.952 176.600 0.026 0.000 1.032 56 E CA -0.449 56.001 56.400 0.083 0.000 0.854 56 E CB 0.218 29.929 29.700 0.018 0.000 1.046 56 E HN 0.466 nan 8.360 nan 0.000 0.409 57 Q N 3.506 123.279 119.800 -0.045 0.000 2.409 57 Q HA 0.001 4.341 4.340 0.000 0.000 0.240 57 Q C -0.632 175.332 176.000 -0.061 0.000 1.226 57 Q CA 0.199 55.866 55.803 -0.227 0.000 0.895 57 Q CB -0.111 28.495 28.738 -0.220 0.000 1.491 57 Q HN 0.442 nan 8.270 nan 0.000 0.509 58 H N 4.381 123.385 119.070 -0.111 0.000 2.819 58 H HA 0.062 4.618 4.556 0.000 0.000 0.303 58 H C -1.415 174.021 175.328 0.180 0.000 1.058 58 H CA -1.845 54.225 56.048 0.036 0.000 1.471 58 H CB 1.031 30.803 29.762 0.015 0.000 1.480 58 H HN 0.413 nan 8.280 nan 0.000 0.517 59 P HA 0.048 nan 4.420 nan 0.000 0.255 59 P C -0.369 177.106 177.300 0.292 0.000 1.248 59 P CA 0.391 63.637 63.100 0.243 0.000 0.807 59 P CB 0.445 32.204 31.700 0.100 0.000 1.150 60 N N 0.215 119.255 118.700 0.567 0.000 2.651 60 N HA 0.203 4.943 4.740 0.000 0.000 0.277 60 N C -1.299 174.321 175.510 0.184 0.000 1.787 60 N CA -0.629 52.601 53.050 0.299 0.000 0.818 60 N CB -0.041 38.598 38.487 0.254 0.000 1.316 60 N HN -0.086 nan 8.380 nan 0.000 0.503 61 F N -0.865 119.025 119.950 -0.100 0.000 2.593 61 F HA 0.902 5.429 4.527 0.000 0.000 0.320 61 F C -1.186 174.539 175.800 -0.126 0.000 1.060 61 F CA -1.068 56.754 58.000 -0.297 0.000 0.940 61 F CB 1.195 39.855 39.000 -0.568 0.000 1.268 61 F HN -0.188 nan 8.300 nan 0.000 0.475 62 V N 2.046 121.907 119.914 -0.089 0.000 2.525 62 V HA 0.780 4.900 4.120 0.000 0.000 0.299 62 V C -0.612 175.647 176.094 0.275 0.000 1.034 62 V CA -0.736 61.524 62.300 -0.068 0.000 0.863 62 V CB 1.239 32.817 31.823 -0.408 0.000 0.999 62 V HN 1.197 nan 8.190 nan 0.000 0.423 63 A N 5.977 129.031 122.820 0.389 0.000 2.273 63 A HA 0.921 5.241 4.320 0.000 0.000 0.315 63 A C -1.074 176.671 177.584 0.268 0.000 1.256 63 A CA -0.372 51.868 52.037 0.338 0.000 0.851 63 A CB 0.637 19.837 19.000 0.334 0.000 1.172 63 A HN 0.717 nan 8.150 nan 0.000 0.508 64 L N 1.820 123.191 121.223 0.246 0.000 2.329 64 L HA 0.629 4.969 4.340 0.000 0.000 0.279 64 L C 0.188 177.004 176.870 -0.090 0.000 1.014 64 L CA 0.024 54.948 54.840 0.139 0.000 0.814 64 L CB 2.242 44.432 42.059 0.218 0.000 1.257 64 L HN 0.604 nan 8.230 nan 0.000 0.424 65 T N 3.710 118.106 114.554 -0.263 0.000 2.786 65 T HA 0.640 4.990 4.350 0.000 0.000 0.283 65 T C -0.216 174.016 174.700 -0.780 0.000 0.992 65 T CA -0.173 61.486 62.100 -0.735 0.000 0.954 65 T CB 0.747 69.270 68.868 -0.575 0.000 0.934 65 T HN 0.261 nan 8.240 nan 0.000 0.440 66 I N 3.743 123.680 120.570 -1.055 0.000 2.328 66 I HA 0.333 4.503 4.170 0.000 0.000 0.287 66 I C -0.891 174.727 176.117 -0.832 0.000 1.012 66 I CA -0.866 59.824 61.300 -1.017 0.000 1.195 66 I CB 0.771 38.017 38.000 -1.256 0.000 1.350 66 I HN 0.596 nan 8.210 nan 0.000 0.464 67 Y N 5.206 125.279 120.300 -0.378 0.000 2.341 67 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 67 Y C 0.361 176.209 175.900 -0.087 0.000 0.997 67 Y CA -0.148 57.817 58.100 -0.226 0.000 1.149 67 Y CB 0.608 38.984 38.460 -0.141 0.000 1.171 67 Y HN 0.509 nan 8.280 nan 0.000 0.494 68 H N 1.622 120.614 119.070 -0.130 0.000 2.855 68 H HA 0.388 4.944 4.556 0.000 0.000 0.363 68 H C -0.990 174.208 175.328 -0.217 0.000 1.185 68 H CA -1.441 54.491 56.048 -0.194 0.000 1.174 68 H CB 1.664 31.288 29.762 -0.230 0.000 1.857 68 H HN 0.277 nan 8.280 nan 0.000 0.565 69 L N 1.472 122.587 121.223 -0.181 0.000 2.426 69 L HA 0.186 4.526 4.340 0.000 0.000 0.271 69 L C 0.620 177.409 176.870 -0.135 0.000 1.169 69 L CA 0.095 54.814 54.840 -0.202 0.000 0.836 69 L CB 0.184 42.094 42.059 -0.247 0.000 1.112 69 L HN 0.677 nan 8.230 nan 0.000 0.465 70 A N 5.252 128.012 122.820 -0.099 0.000 2.483 70 A HA 0.340 4.660 4.320 0.000 0.000 0.238 70 A C 0.488 178.001 177.584 -0.118 0.000 1.070 70 A CA -0.156 51.829 52.037 -0.087 0.000 0.770 70 A CB 0.092 19.061 19.000 -0.051 0.000 1.008 70 A HN 0.736 nan 8.150 nan 0.000 0.497 71 R N 0.369 120.784 120.500 -0.142 0.000 2.536 71 R HA 0.480 4.820 4.340 0.000 0.000 0.279 71 R C 0.776 177.007 176.300 -0.115 0.000 1.001 71 R CA -0.007 55.984 56.100 -0.181 0.000 1.027 71 R CB 1.158 31.278 30.300 -0.300 0.000 1.096 71 R HN 0.881 nan 8.270 nan 0.000 0.502 75 S N 1.601 117.446 115.700 0.242 0.000 2.756 75 S HA 0.402 4.872 4.470 0.000 0.000 0.303 75 S C 0.384 175.078 174.600 0.158 0.000 1.135 75 S CA -0.673 57.644 58.200 0.195 0.000 1.066 75 S CB 0.835 64.162 63.200 0.213 0.000 1.008 75 S HN 0.575 nan 8.310 nan 0.000 0.482 76 D N 3.316 123.762 120.400 0.078 0.000 2.117 76 D HA -0.113 4.527 4.640 0.000 0.000 0.197 76 D C 1.650 177.959 176.300 0.015 0.000 0.987 76 D CA 1.267 55.281 54.000 0.024 0.000 0.829 76 D CB -0.021 40.792 40.800 0.022 0.000 0.961 76 D HN 0.876 nan 8.370 nan 0.000 0.460 77 E N 0.729 120.958 120.200 0.049 0.000 2.038 77 E HA -0.234 4.116 4.350 0.000 0.000 0.195 77 E C 1.959 178.601 176.600 0.070 0.000 1.000 77 E CA 1.222 57.656 56.400 0.058 0.000 0.803 77 E CB 0.062 29.804 29.700 0.070 0.000 0.750 77 E HN 0.286 nan 8.360 nan 0.000 0.448 78 Q N -0.054 119.813 119.800 0.112 0.000 2.119 78 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 78 Q C 2.386 178.361 176.000 -0.041 0.000 0.972 78 Q CA 1.312 57.210 55.803 0.159 0.000 0.847 78 Q CB -0.213 28.721 28.738 0.326 0.000 0.903 78 Q HN 0.216 nan 8.270 nan 0.000 0.433 79 R N 0.602 120.880 120.500 -0.371 0.000 2.073 79 R HA -0.171 4.169 4.340 0.000 0.000 0.234 79 R C 2.140 178.297 176.300 -0.238 0.000 1.134 79 R CA 1.288 56.918 56.100 -0.783 0.000 0.952 79 R CB 0.090 29.941 30.300 -0.748 0.000 0.850 79 R HN 0.231 nan 8.270 nan 0.000 0.433 80 Q N -0.451 119.286 119.800 -0.104 0.000 2.124 80 Q HA -0.096 4.245 4.340 0.000 0.000 0.202 80 Q C 2.043 178.056 176.000 0.022 0.000 0.977 80 Q CA 1.680 57.469 55.803 -0.023 0.000 0.850 80 Q CB -0.388 28.349 28.738 -0.002 0.000 0.901 80 Q HN 0.581 nan 8.270 nan 0.000 0.429 81 G N 0.082 108.921 108.800 0.066 0.000 2.402 81 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 81 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 81 G C 1.309 176.333 174.900 0.207 0.000 1.162 81 G CA 0.539 45.730 45.100 0.151 0.000 0.777 81 G HN 0.368 nan 8.290 nan 0.000 0.539 82 F N 1.281 121.231 119.950 0.001 0.000 2.102 82 F HA 0.041 4.568 4.527 0.000 0.000 0.298 82 F C 2.421 178.160 175.800 -0.103 0.000 1.105 82 F CA 1.233 59.156 58.000 -0.128 0.000 1.239 82 F CB -0.258 38.458 39.000 -0.472 0.000 0.991 82 F HN 0.044 nan 8.300 nan 0.000 0.474 83 L N 0.329 121.463 121.223 -0.147 0.000 2.046 83 L HA -0.226 4.114 4.340 0.000 0.000 0.208 83 L C 2.602 179.364 176.870 -0.179 0.000 1.077 83 L CA 1.755 56.480 54.840 -0.192 0.000 0.747 83 L CB -0.851 41.223 42.059 0.025 0.000 0.896 83 L HN 0.128 nan 8.230 nan 0.000 0.432 84 K N 0.336 120.686 120.400 -0.083 0.000 2.032 84 K HA -0.215 4.105 4.320 0.000 0.000 0.209 84 K C 2.346 178.884 176.600 -0.103 0.000 1.048 84 K CA 1.558 57.813 56.287 -0.053 0.000 0.927 84 K CB -0.004 32.499 32.500 0.005 0.000 0.712 84 K HN 0.182 nan 8.250 nan 0.000 0.441 85 R N 0.487 120.933 120.500 -0.090 0.000 2.081 85 R HA -0.110 4.230 4.340 0.000 0.000 0.235 85 R C 2.484 178.599 176.300 -0.309 0.000 1.131 85 R CA 1.820 57.883 56.100 -0.061 0.000 0.960 85 R CB -0.442 29.950 30.300 0.154 0.000 0.856 85 R HN 0.461 nan 8.270 nan 0.000 0.436 86 I N -1.444 118.776 120.570 -0.584 0.000 2.500 86 I HA -0.097 4.073 4.170 0.000 0.000 0.252 86 I C 1.002 176.521 176.117 -0.997 0.000 1.142 86 I CA 1.408 62.060 61.300 -1.079 0.000 1.451 86 I CB -0.234 37.271 38.000 -0.824 0.000 1.093 86 I HN -0.122 nan 8.210 nan 0.000 0.430 87 D N 2.170 122.299 120.400 -0.451 0.000 2.178 87 D HA -0.090 4.551 4.640 0.000 0.000 0.201 87 D C 2.402 178.569 176.300 -0.221 0.000 0.980 87 D CA 1.651 55.545 54.000 -0.177 0.000 0.842 87 D CB -0.054 40.753 40.800 0.011 0.000 0.948 87 D HN 0.536 nan 8.370 nan 0.000 0.472 88 A N 0.371 123.044 122.820 -0.245 0.000 2.076 88 A HA -0.154 4.166 4.320 0.000 0.000 0.220 88 A C 1.783 179.319 177.584 -0.079 0.000 1.160 88 A CA 1.267 53.233 52.037 -0.119 0.000 0.653 88 A CB -0.759 18.213 19.000 -0.047 0.000 0.801 88 A HN 0.409 nan 8.150 nan 0.000 0.455 89 F N -2.660 117.225 119.950 -0.109 0.000 2.602 89 F HA 0.354 4.881 4.527 0.000 0.000 0.284 89 F C 1.522 177.136 175.800 -0.310 0.000 1.111 89 F CA -0.107 57.784 58.000 -0.181 0.000 1.405 89 F CB -0.437 38.445 39.000 -0.197 0.000 1.121 89 F HN 0.012 nan 8.300 nan 0.000 0.603 90 L N 0.646 121.619 121.223 -0.417 0.000 2.044 90 L HA -0.089 4.251 4.340 0.000 0.000 0.205 90 L C 2.438 178.830 176.870 -0.798 0.000 1.075 90 L CA 1.773 56.243 54.840 -0.617 0.000 0.747 90 L CB -1.114 40.776 42.059 -0.282 0.000 0.903 90 L HN 0.205 nan 8.230 nan 0.000 0.435 91 T N -0.338 114.007 114.554 -0.348 0.000 2.674 91 T HA -0.043 4.307 4.350 0.000 0.000 0.265 91 T C -1.452 173.104 174.700 -0.240 0.000 1.039 91 T CA 0.602 62.578 62.100 -0.206 0.000 1.150 91 T CB -1.131 67.826 68.868 0.150 0.000 0.864 91 T HN 0.181 nan 8.240 nan 0.000 0.427 95 E N 2.857 123.037 120.200 -0.033 0.000 2.038 95 E HA -0.160 4.190 4.350 0.000 0.000 0.195 95 E C -0.995 175.679 176.600 0.122 0.000 1.000 95 E CA 2.112 58.599 56.400 0.144 0.000 0.803 95 E CB -0.679 29.120 29.700 0.166 0.000 0.750 95 E HN 0.211 nan 8.360 nan 0.000 0.448 96 P HA -0.114 nan 4.420 nan 0.000 0.230 96 P C 0.146 177.488 177.300 0.070 0.000 1.158 96 P CA 1.226 64.363 63.100 0.063 0.000 0.769 96 P CB 0.034 31.755 31.700 0.035 0.000 0.807 97 K N -0.979 119.474 120.400 0.088 0.000 2.404 97 K HA 0.249 4.569 4.320 0.000 0.000 0.194 97 K C 1.196 177.862 176.600 0.110 0.000 1.023 97 K CA 0.490 56.830 56.287 0.089 0.000 1.094 97 K CB -0.274 32.282 32.500 0.094 0.000 0.841 97 K HN 0.074 nan 8.250 nan 0.000 0.523 98 G N 2.309 111.192 108.800 0.138 0.000 2.203 98 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 98 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 98 G C 0.174 175.200 174.900 0.210 0.000 1.012 98 G CA 0.025 45.224 45.100 0.165 0.000 0.749 98 G HN 0.283 nan 8.290 nan 0.000 0.512 99 I N 0.885 121.585 120.570 0.217 0.000 2.588 99 I HA 0.153 4.323 4.170 0.000 0.000 0.283 99 I C -0.057 176.289 176.117 0.382 0.000 1.119 99 I CA -0.201 61.223 61.300 0.207 0.000 1.419 99 I CB 0.523 38.531 38.000 0.013 0.000 1.394 99 I HN -0.011 nan 8.210 nan 0.000 0.562 100 D N 6.231 126.805 120.400 0.290 0.000 2.232 100 D HA 0.337 4.977 4.640 0.000 0.000 0.242 100 D C -0.877 175.574 176.300 0.252 0.000 1.093 100 D CA -0.052 54.102 54.000 0.257 0.000 0.845 100 D CB 1.157 42.050 40.800 0.155 0.000 1.124 100 D HN 0.439 nan 8.370 nan 0.000 0.467 101 W N 1.106 122.392 121.300 -0.022 0.000 2.950 101 W HA 0.627 5.287 4.660 0.000 0.000 0.340 101 W C -1.017 175.521 176.519 0.031 0.000 1.139 101 W CA -1.013 56.317 57.345 -0.025 0.000 1.188 101 W CB 1.439 30.857 29.460 -0.070 0.000 1.426 101 W HN 0.165 nan 8.180 nan 0.000 0.531 102 E N 2.723 123.008 120.200 0.142 0.000 2.308 102 E HA 0.395 4.745 4.350 0.000 0.000 0.275 102 E C -1.810 174.901 176.600 0.185 0.000 0.890 102 E CA -0.962 55.425 56.400 -0.022 0.000 0.754 102 E CB 2.128 31.807 29.700 -0.035 0.000 1.207 102 E HN 0.618 nan 8.360 nan 0.000 0.426 103 Y N 1.818 122.194 120.300 0.126 0.000 2.570 103 Y HA 0.811 5.361 4.550 0.000 0.000 0.345 103 Y C -1.199 174.778 175.900 0.127 0.000 1.014 103 Y CA -1.197 56.953 58.100 0.082 0.000 1.063 103 Y CB 1.156 39.627 38.460 0.018 0.000 1.272 103 Y HN 0.432 nan 8.280 nan 0.000 0.477 104 F N -0.579 119.425 119.950 0.090 0.000 2.662 104 F HA 0.836 5.364 4.527 0.000 0.000 0.312 104 F C -2.257 173.452 175.800 -0.152 0.000 1.113 104 F CA -1.569 56.430 58.000 -0.002 0.000 0.951 104 F CB 1.318 40.267 39.000 -0.086 0.000 1.344 104 F HN 0.419 nan 8.300 nan 0.000 0.462 105 V N 1.245 121.047 119.914 -0.187 0.000 2.513 105 V HA 0.671 4.791 4.120 0.000 0.000 0.299 105 V C -0.385 175.565 176.094 -0.240 0.000 1.035 105 V CA -0.360 61.676 62.300 -0.439 0.000 0.889 105 V CB 1.606 33.185 31.823 -0.406 0.000 0.988 105 V HN 1.009 nan 8.190 nan 0.000 0.440 106 T N 3.833 118.158 114.554 -0.382 0.000 2.887 106 T HA 0.617 4.967 4.350 0.000 0.000 0.288 106 T C -0.784 173.850 174.700 -0.110 0.000 1.021 106 T CA -0.486 61.521 62.100 -0.155 0.000 1.000 106 T CB 1.523 70.304 68.868 -0.146 0.000 1.034 106 T HN 0.787 nan 8.240 nan 0.000 0.467 107 E N 1.100 121.285 120.200 -0.024 0.000 2.244 107 E HA 0.741 5.091 4.350 0.000 0.000 0.266 107 E C -1.097 175.507 176.600 0.007 0.000 0.914 107 E CA -1.219 55.171 56.400 -0.015 0.000 0.794 107 E CB 2.154 31.834 29.700 -0.032 0.000 1.210 107 E HN 0.774 nan 8.360 nan 0.000 0.414 108 A N 2.310 125.119 122.820 -0.018 0.000 2.515 108 A HA 0.599 4.919 4.320 0.000 0.000 0.298 108 A C -2.655 174.911 177.584 -0.030 0.000 1.059 108 A CA -1.625 50.404 52.037 -0.013 0.000 0.698 108 A CB 1.213 20.203 19.000 -0.018 0.000 1.289 108 A HN 0.376 nan 8.150 nan 0.000 0.404 109 P HA 0.097 nan 4.420 nan 0.000 0.271 109 P C 0.495 177.820 177.300 0.042 0.000 1.220 109 P CA -0.128 62.980 63.100 0.012 0.000 0.768 109 P CB 0.903 32.617 31.700 0.024 0.000 0.848 110 R N 3.690 124.220 120.500 0.050 0.000 2.127 110 R HA -0.166 4.174 4.340 0.000 0.000 0.238 110 R C 1.370 177.787 176.300 0.195 0.000 1.134 110 R CA 1.987 58.172 56.100 0.142 0.000 0.975 110 R CB -0.348 30.026 30.300 0.123 0.000 0.865 110 R HN 0.500 nan 8.270 nan 0.000 0.447 111 D N 0.208 120.675 120.400 0.112 0.000 2.371 111 D HA -0.139 4.501 4.640 0.000 0.000 0.221 111 D C 1.236 177.593 176.300 0.095 0.000 0.986 111 D CA 0.630 54.684 54.000 0.090 0.000 0.899 111 D CB -0.012 40.820 40.800 0.053 0.000 0.902 111 D HN 0.380 nan 8.370 nan 0.000 0.530 112 L N -0.552 120.744 121.223 0.122 0.000 2.872 112 L HA 0.297 4.637 4.340 0.000 0.000 0.245 112 L C -0.428 176.553 176.870 0.185 0.000 1.211 112 L CA -0.791 54.117 54.840 0.113 0.000 1.013 112 L CB -0.051 42.055 42.059 0.079 0.000 1.326 112 L HN 0.018 nan 8.230 nan 0.000 0.525 113 W N 2.394 123.684 121.300 -0.017 0.000 2.475 113 W HA 0.504 5.164 4.660 0.000 0.000 0.317 113 W C -0.706 175.804 176.519 -0.016 0.000 1.046 113 W CA -1.094 56.235 57.345 -0.027 0.000 1.215 113 W CB 0.935 30.368 29.460 -0.046 0.000 1.335 113 W HN -0.193 nan 8.180 nan 0.000 0.471 114 K N 6.562 126.856 120.400 -0.177 0.000 2.477 114 K HA 0.584 4.904 4.320 0.000 0.000 0.255 114 K C -1.317 175.115 176.600 -0.280 0.000 0.952 114 K CA -1.068 55.032 56.287 -0.311 0.000 0.826 114 K CB 2.694 35.132 32.500 -0.103 0.000 1.331 114 K HN 0.403 nan 8.250 nan 0.000 0.437 115 I N 2.090 122.522 120.570 -0.230 0.000 2.436 115 I HA 0.173 4.343 4.170 0.000 0.000 0.289 115 I C -0.427 175.681 176.117 -0.016 0.000 1.010 115 I CA -0.818 60.443 61.300 -0.066 0.000 1.098 115 I CB 1.589 39.592 38.000 0.004 0.000 1.266 115 I HN 0.624 nan 8.210 nan 0.000 0.434 116 N N 4.557 123.250 118.700 -0.012 0.000 2.710 116 N HA -0.211 4.529 4.740 0.000 0.000 0.249 116 N C 0.875 176.363 175.510 -0.037 0.000 1.059 116 N CA 1.498 54.525 53.050 -0.038 0.000 0.720 116 N CB -1.007 37.426 38.487 -0.089 0.000 0.983 116 N HN 1.161 nan 8.380 nan 0.000 0.544 117 G N -2.260 106.526 108.800 -0.024 0.000 2.148 117 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 117 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 117 G C -0.149 174.748 174.900 -0.006 0.000 0.981 117 G CA 0.507 45.597 45.100 -0.017 0.000 0.670 117 G HN 0.454 nan 8.290 nan 0.000 0.528 118 L N 0.231 121.459 121.223 0.010 0.000 2.362 118 L HA 0.766 5.106 4.340 0.000 0.000 0.275 118 L C 0.766 177.644 176.870 0.013 0.000 0.998 118 L CA -0.794 54.088 54.840 0.069 0.000 0.820 118 L CB 2.052 44.231 42.059 0.201 0.000 1.270 118 L HN 0.252 nan 8.230 nan 0.000 0.415 119 A N 4.404 127.203 122.820 -0.035 0.000 2.492 119 A HA 0.503 4.823 4.320 0.000 0.000 0.254 119 A C -2.287 175.135 177.584 -0.270 0.000 1.091 119 A CA -0.848 51.090 52.037 -0.165 0.000 0.768 119 A CB -0.570 18.375 19.000 -0.091 0.000 1.028 119 A HN 0.410 nan 8.150 nan 0.000 0.498 120 P HA 0.289 nan 4.420 nan 0.000 0.272 120 P C -2.383 174.568 177.300 -0.582 0.000 1.230 120 P CA -0.827 61.764 63.100 -0.848 0.000 0.788 120 P CB -0.168 30.934 31.700 -0.997 0.000 0.949 121 P HA 0.134 nan 4.420 nan 0.000 0.272 121 P C -0.650 176.556 177.300 -0.157 0.000 1.240 121 P CA -0.219 62.658 63.100 -0.371 0.000 0.791 121 P CB 0.176 31.623 31.700 -0.422 0.000 0.978 122 A N 1.674 124.438 122.820 -0.094 0.000 2.540 122 A HA 0.385 4.705 4.320 0.000 0.000 0.239 122 A C 0.641 178.230 177.584 0.009 0.000 1.061 122 A CA 0.104 52.127 52.037 -0.023 0.000 0.758 122 A CB -0.796 18.186 19.000 -0.030 0.000 0.991 122 A HN 0.643 nan 8.150 nan 0.000 0.502 123 A N 1.889 124.742 122.820 0.055 0.000 2.573 123 A HA 0.442 4.762 4.320 0.000 0.000 0.250 123 A C 1.738 179.350 177.584 0.046 0.000 1.049 123 A CA 0.980 53.062 52.037 0.074 0.000 0.767 123 A CB -0.980 18.068 19.000 0.081 0.000 0.965 123 A HN 2.803 nan 8.150 nan 0.000 0.514 124 G N 1.818 110.647 108.800 0.049 0.000 2.179 124 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 124 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 124 G C 0.635 175.542 174.900 0.011 0.000 0.977 124 G CA 1.048 46.169 45.100 0.035 0.000 0.641 124 G HN 2.202 nan 8.290 nan 0.000 0.533 125 S N -0.500 115.196 115.700 -0.007 0.000 2.624 125 S HA 0.551 5.021 4.470 0.000 0.000 0.263 125 S C 1.128 175.707 174.600 -0.035 0.000 1.287 125 S CA 0.513 58.691 58.200 -0.036 0.000 0.990 125 S CB 1.466 64.622 63.200 -0.073 0.000 0.950 125 S HN 0.369 nan 8.310 nan 0.000 0.561 126 E N 0.745 120.911 120.200 -0.056 0.000 2.077 126 E HA -0.150 4.200 4.350 0.000 0.000 0.193 126 E C 1.958 178.522 176.600 -0.059 0.000 0.989 126 E CA 1.493 57.865 56.400 -0.048 0.000 0.800 126 E CB -0.202 29.459 29.700 -0.066 0.000 0.746 126 E HN 0.785 nan 8.360 nan 0.000 0.452 127 E N 0.791 120.888 120.200 -0.171 0.000 2.118 127 E HA -0.255 4.095 4.350 0.000 0.000 0.195 127 E C 2.089 178.706 176.600 0.029 0.000 0.992 127 E CA 1.078 57.343 56.400 -0.225 0.000 0.804 127 E CB -0.042 29.348 29.700 -0.517 0.000 0.741 127 E HN 0.288 nan 8.360 nan 0.000 0.458 128 E N 1.262 121.440 120.200 -0.037 0.000 2.110 128 E HA -0.214 4.136 4.350 0.000 0.000 0.193 128 E C 1.749 178.441 176.600 0.153 0.000 0.988 128 E CA 1.020 57.435 56.400 0.025 0.000 0.804 128 E CB 0.145 29.851 29.700 0.010 0.000 0.745 128 E HN 0.105 nan 8.360 nan 0.000 0.458 129 K N 0.120 120.588 120.400 0.114 0.000 2.152 129 K HA -0.130 4.190 4.320 0.000 0.000 0.206 129 K C 2.149 178.869 176.600 0.201 0.000 1.048 129 K CA 1.289 57.653 56.287 0.127 0.000 0.933 129 K CB -0.014 32.532 32.500 0.078 0.000 0.721 129 K HN 0.098 nan 8.250 nan 0.000 0.447 130 V N 0.028 120.115 119.914 0.289 0.000 2.307 130 V HA -0.211 3.909 4.120 0.000 0.000 0.245 130 V C 1.907 178.271 176.094 0.451 0.000 1.045 130 V CA 1.592 64.121 62.300 0.382 0.000 1.024 130 V CB -0.596 31.574 31.823 0.579 0.000 0.651 130 V HN 0.374 nan 8.190 nan 0.000 0.449 131 W N -0.128 121.310 121.300 0.229 0.000 2.374 131 W HA -0.077 4.583 4.660 0.000 0.000 0.288 131 W C 2.432 179.082 176.519 0.218 0.000 1.218 131 W CA 0.879 58.372 57.345 0.247 0.000 1.245 131 W CB -1.333 28.349 29.460 0.370 0.000 1.126 131 W HN 0.040 nan 8.180 nan 0.000 0.545 132 V N 0.623 120.748 119.914 0.352 0.000 2.261 132 V HA -0.301 3.819 4.120 0.000 0.000 0.246 132 V C 2.467 178.653 176.094 0.154 0.000 1.047 132 V CA 2.001 64.421 62.300 0.200 0.000 1.015 132 V CB -0.749 31.145 31.823 0.119 0.000 0.642 132 V HN 0.119 nan 8.190 nan 0.000 0.446 133 R N -0.205 120.378 120.500 0.139 0.000 2.081 133 R HA -0.118 4.222 4.340 0.000 0.000 0.235 133 R C 2.181 178.512 176.300 0.053 0.000 1.131 133 R CA 1.303 57.454 56.100 0.086 0.000 0.960 133 R CB -0.256 30.096 30.300 0.086 0.000 0.856 133 R HN 0.502 nan 8.270 nan 0.000 0.436 134 E N 0.164 120.391 120.200 0.046 0.000 2.371 134 E HA -0.075 4.275 4.350 0.000 0.000 0.194 134 E C 0.145 176.683 176.600 -0.103 0.000 1.012 134 E CA 0.068 56.441 56.400 -0.045 0.000 0.860 134 E CB -0.328 29.311 29.700 -0.100 0.000 0.811 134 E HN 0.164 nan 8.360 nan 0.000 0.502 135 N N 1.349 120.039 118.700 -0.018 0.000 2.716 135 N HA -0.242 4.499 4.740 0.000 0.000 0.250 135 N C -0.782 174.387 175.510 -0.568 0.000 1.033 135 N CA 1.166 54.212 53.050 -0.006 0.000 0.727 135 N CB -0.848 37.668 38.487 0.048 0.000 0.950 135 N HN 0.391 nan 8.380 nan 0.000 0.541 136 R N -3.031 116.916 120.500 -0.922 0.000 2.728 136 R HA 0.547 4.887 4.340 0.000 0.000 0.274 136 R C -3.380 172.146 176.300 -1.290 0.000 1.032 136 R CA -1.664 53.565 56.100 -1.452 0.000 0.866 136 R CB 0.630 30.466 30.300 -0.772 0.000 1.263 136 R HN -0.116 nan 8.270 nan 0.000 0.475 137 P HA 0.151 nan 4.420 nan 0.000 0.276 137 P C -0.810 175.779 177.300 -1.186 0.000 1.243 137 P CA -0.418 61.659 63.100 -1.705 0.000 0.768 137 P CB 1.052 32.202 31.700 -0.918 0.000 0.856 138 V N 4.604 123.715 119.914 -1.338 0.000 2.448 138 V HA 0.412 4.533 4.120 0.000 0.000 0.295 138 V C 0.530 176.282 176.094 -0.571 0.000 1.025 138 V CA -0.845 61.036 62.300 -0.699 0.000 0.859 138 V CB 1.589 33.082 31.823 -0.551 0.000 0.988 138 V HN 0.409 nan 8.190 nan 0.000 0.431 139 R N 3.361 123.614 120.500 -0.412 0.000 2.490 139 R HA 0.479 4.819 4.340 0.000 0.000 0.280 139 R C -1.087 174.964 176.300 -0.414 0.000 1.077 139 R CA 0.233 56.158 56.100 -0.291 0.000 1.065 139 R CB 0.333 30.555 30.300 -0.130 0.000 1.003 139 R HN 0.447 nan 8.270 nan 0.000 0.470 140 F N 0.000 120.026 119.950 0.126 0.000 2.286 140 F HA 0.000 4.527 4.527 0.000 0.000 0.279 140 F CA 0.000 58.055 58.000 0.092 0.000 1.383 140 F CB 0.000 39.057 39.000 0.095 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574