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 2vdi_1_N DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.651 32.600 0.085 0.000 1.302 3 V N 1.705 121.679 119.914 0.100 0.000 2.384 3 V HA 0.328 4.448 4.120 0.000 0.000 0.287 3 V C -0.646 175.545 176.094 0.161 0.000 1.020 3 V CA -0.411 61.963 62.300 0.124 0.000 0.850 3 V CB 1.713 33.579 31.823 0.072 0.000 0.987 3 V HN 0.825 nan 8.190 nan 0.000 0.436 4 W N 4.226 125.537 121.300 0.019 0.000 2.381 4 W HA 0.119 4.779 4.660 0.000 0.000 0.321 4 W C 0.521 177.049 176.519 0.015 0.000 1.407 4 W CA 0.219 57.578 57.345 0.024 0.000 1.274 4 W CB 1.132 30.614 29.460 0.037 0.000 1.310 4 W HN 0.589 nan 8.180 nan 0.000 0.551 5 T N 8.009 122.369 114.554 -0.324 0.000 2.851 5 T HA 0.127 4.477 4.350 0.000 0.000 0.298 5 T C -0.973 173.648 174.700 -0.131 0.000 0.977 5 T CA -1.333 60.649 62.100 -0.197 0.000 1.126 5 T CB 1.276 70.008 68.868 -0.226 0.000 0.916 5 T HN 0.379 nan 8.240 nan 0.000 0.529 6 P HA 0.142 nan 4.420 nan 0.000 0.245 6 P C -0.070 177.212 177.300 -0.030 0.000 1.203 6 P CA 0.073 63.176 63.100 0.006 0.000 0.792 6 P CB 0.220 31.938 31.700 0.029 0.000 0.997 7 V N 1.590 121.471 119.914 -0.054 0.000 2.406 7 V HA 0.174 4.294 4.120 0.000 0.000 0.272 7 V C 0.366 176.420 176.094 -0.066 0.000 1.043 7 V CA -0.503 61.767 62.300 -0.051 0.000 0.915 7 V CB -0.648 31.150 31.823 -0.042 0.000 0.988 7 V HN 0.174 nan 8.190 nan 0.000 0.466 8 N N 3.866 122.534 118.700 -0.053 0.000 2.688 8 N HA -0.236 4.504 4.740 0.000 0.000 0.258 8 N C 0.282 175.754 175.510 -0.063 0.000 1.016 8 N CA 0.849 53.871 53.050 -0.047 0.000 0.747 8 N CB -0.838 37.631 38.487 -0.030 0.000 0.895 8 N HN 0.873 nan 8.380 nan 0.000 0.543 9 N N 0.062 118.717 118.700 -0.075 0.000 2.553 9 N HA 0.034 4.774 4.740 0.000 0.000 0.298 9 N C -0.800 174.685 175.510 -0.042 0.000 1.596 9 N CA -0.428 52.566 53.050 -0.093 0.000 0.910 9 N CB 0.328 38.712 38.487 -0.172 0.000 1.336 9 N HN 0.114 nan 8.380 nan 0.000 0.497 10 K N 0.898 121.278 120.400 -0.034 0.000 2.355 10 K HA 0.150 4.470 4.320 0.000 0.000 0.270 10 K C 0.286 176.948 176.600 0.104 0.000 1.003 10 K CA 0.242 56.505 56.287 -0.039 0.000 0.957 10 K CB 0.972 33.360 32.500 -0.187 0.000 0.939 10 K HN 0.227 nan 8.250 nan 0.000 0.482 11 M N 1.067 120.741 119.600 0.124 0.000 2.861 11 M HA 0.389 4.869 4.480 0.000 0.000 0.294 11 M C -0.208 176.262 176.300 0.282 0.000 1.185 11 M CA -0.575 54.838 55.300 0.188 0.000 0.809 11 M CB 0.507 33.189 32.600 0.136 0.000 1.722 11 M HN 0.479 nan 8.290 nan 0.000 0.496 12 F N 0.703 120.758 119.950 0.176 0.000 2.556 12 F HA 0.215 4.742 4.527 0.000 0.000 0.384 12 F C 0.283 176.134 175.800 0.086 0.000 1.493 12 F CA -0.029 58.056 58.000 0.141 0.000 1.119 12 F CB 0.436 39.529 39.000 0.156 0.000 1.280 12 F HN 0.528 nan 8.300 nan 0.000 0.525 13 E N -0.984 119.294 120.200 0.131 0.000 3.365 13 E HA -0.256 4.094 4.350 0.000 0.000 0.286 13 E C 0.035 176.696 176.600 0.101 0.000 1.466 13 E CA 1.249 57.689 56.400 0.066 0.000 1.995 13 E CB -1.093 28.581 29.700 -0.043 0.000 1.981 13 E HN 0.202 nan 8.360 nan 0.000 0.495 14 T N 1.070 115.606 114.554 -0.031 0.000 2.822 14 T HA 0.206 4.556 4.350 0.000 0.000 0.288 14 T C 0.957 175.606 174.700 -0.085 0.000 0.991 14 T CA 1.298 63.270 62.100 -0.213 0.000 1.176 14 T CB -0.598 67.985 68.868 -0.476 0.000 0.951 14 T HN 0.448 nan 8.240 nan 0.000 0.526 15 F N 0.047 120.075 119.950 0.130 0.000 2.411 15 F HA -0.314 4.213 4.527 0.000 0.000 0.393 15 F C 1.991 177.878 175.800 0.145 0.000 0.576 15 F CA 0.439 58.495 58.000 0.092 0.000 1.609 15 F CB -2.027 36.962 39.000 -0.018 0.000 2.186 15 F HN 0.659 nan 8.300 nan 0.000 0.274 16 S N -0.860 115.060 115.700 0.368 0.000 2.555 16 S HA -0.058 4.412 4.470 0.000 0.000 0.230 16 S C 0.857 175.571 174.600 0.189 0.000 0.978 16 S CA 0.904 59.273 58.200 0.281 0.000 0.934 16 S CB -0.388 62.985 63.200 0.289 0.000 0.766 16 S HN 0.524 nan 8.310 nan 0.000 0.533 17 Y N 1.335 121.747 120.300 0.187 0.000 2.466 17 Y HA 0.492 5.043 4.550 0.000 0.000 0.272 17 Y C 0.825 176.815 175.900 0.150 0.000 1.169 17 Y CA -0.520 57.688 58.100 0.180 0.000 1.285 17 Y CB -0.006 38.542 38.460 0.147 0.000 1.078 17 Y HN 0.222 nan 8.280 nan 0.000 0.523 18 L N 0.438 121.807 121.223 0.244 0.000 2.400 18 L HA 0.401 4.741 4.340 0.000 0.000 0.264 18 L C -2.030 174.889 176.870 0.082 0.000 1.061 18 L CA -2.287 52.636 54.840 0.139 0.000 0.799 18 L CB 0.489 42.599 42.059 0.085 0.000 1.240 18 L HN -0.145 nan 8.230 nan 0.000 0.461 19 P HA 0.113 nan 4.420 nan 0.000 0.267 19 P C -2.461 174.841 177.300 0.004 0.000 1.200 19 P CA -0.780 62.331 63.100 0.017 0.000 0.772 19 P CB -0.394 31.306 31.700 -0.001 0.000 0.855 20 P HA -0.025 nan 4.420 nan 0.000 0.263 20 P C -0.337 176.949 177.300 -0.025 0.000 1.175 20 P CA 0.494 63.600 63.100 0.009 0.000 0.761 20 P CB 0.195 31.901 31.700 0.010 0.000 0.794 21 L N 2.339 123.539 121.223 -0.038 0.000 2.410 21 L HA 0.145 4.485 4.340 0.000 0.000 0.273 21 L C 1.489 178.329 176.870 -0.050 0.000 1.152 21 L CA -0.272 54.513 54.840 -0.091 0.000 0.855 21 L CB -0.113 41.849 42.059 -0.162 0.000 1.129 21 L HN 0.458 nan 8.230 nan 0.000 0.463 22 T N -2.039 112.478 114.554 -0.062 0.000 2.813 22 T HA 0.052 4.402 4.350 0.000 0.000 0.297 22 T C 0.854 175.538 174.700 -0.028 0.000 1.036 22 T CA -0.782 61.295 62.100 -0.039 0.000 1.044 22 T CB 0.974 69.817 68.868 -0.042 0.000 0.993 22 T HN 0.527 nan 8.240 nan 0.000 0.535 23 D N 0.128 120.521 120.400 -0.012 0.000 2.158 23 D HA -0.124 4.516 4.640 0.000 0.000 0.197 23 D C 1.792 178.091 176.300 -0.003 0.000 0.995 23 D CA 1.446 55.447 54.000 0.001 0.000 0.846 23 D CB -0.184 40.617 40.800 0.002 0.000 0.941 23 D HN 0.884 nan 8.370 nan 0.000 0.456 24 E N 0.198 120.388 120.200 -0.018 0.000 2.150 24 E HA -0.154 4.196 4.350 0.000 0.000 0.193 24 E C 1.859 178.435 176.600 -0.040 0.000 0.985 24 E CA 0.711 57.097 56.400 -0.023 0.000 0.814 24 E CB 0.167 29.850 29.700 -0.028 0.000 0.752 24 E HN 0.313 nan 8.360 nan 0.000 0.466 25 Q N -0.175 119.584 119.800 -0.069 0.000 2.212 25 Q HA -0.025 4.315 4.340 0.000 0.000 0.199 25 Q C 2.172 178.090 176.000 -0.136 0.000 0.950 25 Q CA 0.706 56.432 55.803 -0.129 0.000 0.863 25 Q CB 0.194 28.823 28.738 -0.182 0.000 0.944 25 Q HN 0.367 nan 8.270 nan 0.000 0.465 26 I N 0.585 121.120 120.570 -0.058 0.000 2.252 26 I HA -0.243 3.927 4.170 0.000 0.000 0.245 26 I C 2.379 178.557 176.117 0.102 0.000 1.102 26 I CA 0.916 62.249 61.300 0.054 0.000 1.385 26 I CB -0.314 37.771 38.000 0.142 0.000 1.064 26 I HN 0.140 nan 8.210 nan 0.000 0.414 27 A N 0.746 123.601 122.820 0.058 0.000 1.940 27 A HA -0.186 4.134 4.320 0.000 0.000 0.219 27 A C 2.516 180.138 177.584 0.064 0.000 1.176 27 A CA 1.913 53.988 52.037 0.063 0.000 0.631 27 A CB -0.774 18.248 19.000 0.036 0.000 0.814 27 A HN 0.443 nan 8.150 nan 0.000 0.446 28 A N -1.172 121.664 122.820 0.027 0.000 1.898 28 A HA -0.152 4.168 4.320 0.000 0.000 0.216 28 A C 2.108 179.739 177.584 0.079 0.000 1.181 28 A CA 1.572 53.624 52.037 0.025 0.000 0.620 28 A CB -0.446 18.532 19.000 -0.037 0.000 0.819 28 A HN 0.477 nan 8.150 nan 0.000 0.442 29 Q N -0.105 119.738 119.800 0.073 0.000 2.096 29 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 29 Q C 2.319 178.517 176.000 0.330 0.000 0.982 29 Q CA 1.666 57.595 55.803 0.211 0.000 0.850 29 Q CB -0.942 27.912 28.738 0.192 0.000 0.901 29 Q HN 0.489 nan 8.270 nan 0.000 0.422 30 V N 1.837 121.906 119.914 0.259 0.000 2.343 30 V HA -0.230 3.890 4.120 0.000 0.000 0.247 30 V C 1.775 177.970 176.094 0.169 0.000 1.051 30 V CA 1.930 64.357 62.300 0.211 0.000 1.036 30 V CB -0.559 31.358 31.823 0.156 0.000 0.654 30 V HN 0.232 nan 8.190 nan 0.000 0.451 31 D N -1.013 119.475 120.400 0.146 0.000 2.144 31 D HA -0.201 4.439 4.640 0.000 0.000 0.199 31 D C 1.941 178.320 176.300 0.132 0.000 0.984 31 D CA 1.387 55.454 54.000 0.111 0.000 0.834 31 D CB -0.253 40.600 40.800 0.090 0.000 0.955 31 D HN 0.557 nan 8.370 nan 0.000 0.465 32 Y N 1.308 121.644 120.300 0.060 0.000 2.224 32 Y HA -0.135 4.415 4.550 0.000 0.000 0.289 32 Y C 2.176 178.098 175.900 0.037 0.000 1.146 32 Y CA 0.986 59.119 58.100 0.056 0.000 1.182 32 Y CB -0.335 38.209 38.460 0.141 0.000 0.983 32 Y HN -0.072 nan 8.280 nan 0.000 0.524 33 I N -1.415 119.259 120.570 0.172 0.000 2.179 33 I HA -0.322 3.848 4.170 0.000 0.000 0.242 33 I C 2.221 178.299 176.117 -0.066 0.000 1.088 33 I CA 1.394 62.792 61.300 0.163 0.000 1.357 33 I CB -0.676 37.479 38.000 0.258 0.000 1.051 33 I HN 0.017 nan 8.210 nan 0.000 0.409 34 V N 1.048 120.945 119.914 -0.029 0.000 2.307 34 V HA -0.266 3.854 4.120 0.000 0.000 0.245 34 V C 2.712 178.714 176.094 -0.154 0.000 1.045 34 V CA 1.941 64.206 62.300 -0.058 0.000 1.024 34 V CB -1.022 30.799 31.823 -0.003 0.000 0.651 34 V HN 0.501 nan 8.190 nan 0.000 0.449 35 A N -0.021 122.690 122.820 -0.181 0.000 2.024 35 A HA -0.205 4.115 4.320 0.000 0.000 0.220 35 A C 1.944 179.292 177.584 -0.393 0.000 1.164 35 A CA 1.860 53.765 52.037 -0.221 0.000 0.643 35 A CB -0.506 18.403 19.000 -0.151 0.000 0.806 35 A HN 0.615 nan 8.150 nan 0.000 0.451 36 N N -1.215 117.068 118.700 -0.696 0.000 2.280 36 N HA 0.122 4.862 4.740 0.000 0.000 0.192 36 N C 1.051 176.022 175.510 -0.898 0.000 1.109 36 N CA 0.877 53.288 53.050 -1.065 0.000 0.855 36 N CB 0.473 37.628 38.487 -2.220 0.000 0.974 36 N HN 0.592 nan 8.380 nan 0.000 0.482 37 G N 0.660 109.160 108.800 -0.500 0.000 2.153 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 37 G C -0.144 174.728 174.900 -0.046 0.000 0.994 37 G CA -0.154 44.815 45.100 -0.219 0.000 0.698 37 G HN 0.201 nan 8.290 nan 0.000 0.521 38 W N -0.337 120.959 121.300 -0.007 0.000 2.129 38 W HA 0.638 5.298 4.660 0.000 0.000 0.349 38 W C 0.849 177.395 176.519 0.045 0.000 1.279 38 W CA -1.453 55.905 57.345 0.022 0.000 1.306 38 W CB 0.097 29.550 29.460 -0.011 0.000 1.140 38 W HN 0.070 nan 8.180 nan 0.000 0.613 39 I N 4.021 124.787 120.570 0.327 0.000 2.291 39 I HA 0.140 4.310 4.170 0.000 0.000 0.290 39 I C -1.976 174.212 176.117 0.117 0.000 1.050 39 I CA -1.863 59.556 61.300 0.198 0.000 1.245 39 I CB 0.429 38.560 38.000 0.218 0.000 1.405 39 I HN -0.181 nan 8.210 nan 0.000 0.478 40 P HA 0.200 nan 4.420 nan 0.000 0.274 40 P C -0.754 176.546 177.300 0.000 0.000 1.231 40 P CA -0.411 62.700 63.100 0.018 0.000 0.790 40 P CB 1.034 32.761 31.700 0.045 0.000 0.951 41 C N 2.922 122.208 119.300 -0.023 0.000 3.284 41 C HA 0.572 5.032 4.460 0.000 0.000 0.338 41 C C -1.733 173.285 174.990 0.048 0.000 1.237 41 C CA -0.505 58.545 59.018 0.053 0.000 1.276 41 C CB 0.172 28.009 27.740 0.160 0.000 1.601 41 C HN 0.453 nan 8.230 nan 0.000 0.494 42 L N 3.673 124.996 121.223 0.168 0.000 2.334 42 L HA 0.699 5.039 4.340 0.000 0.000 0.276 42 L C -0.178 176.876 176.870 0.306 0.000 1.014 42 L CA -0.136 54.815 54.840 0.186 0.000 0.815 42 L CB 1.742 43.910 42.059 0.182 0.000 1.268 42 L HN 0.677 nan 8.230 nan 0.000 0.428 43 E N 2.452 122.825 120.200 0.288 0.000 2.343 43 E HA 0.650 5.000 4.350 0.000 0.000 0.270 43 E C -1.579 175.354 176.600 0.554 0.000 0.895 43 E CA -0.674 55.952 56.400 0.378 0.000 0.767 43 E CB 2.978 32.850 29.700 0.286 0.000 1.248 43 E HN 0.378 nan 8.360 nan 0.000 0.440 44 F N -0.744 119.383 119.950 0.294 0.000 2.645 44 F HA 0.895 5.422 4.527 0.000 0.000 0.310 44 F C -1.511 174.088 175.800 -0.334 0.000 1.102 44 F CA -1.023 56.987 58.000 0.016 0.000 0.952 44 F CB 1.439 40.344 39.000 -0.159 0.000 1.326 44 F HN 0.503 nan 8.300 nan 0.000 0.456 45 A N 1.442 123.892 122.820 -0.617 0.000 2.547 45 A HA 0.586 4.906 4.320 0.000 0.000 0.297 45 A C -1.031 176.341 177.584 -0.354 0.000 1.056 45 A CA -0.777 50.803 52.037 -0.761 0.000 0.688 45 A CB 1.290 19.360 19.000 -1.549 0.000 1.282 45 A HN 1.022 nan 8.150 nan 0.000 0.400 46 E N 1.488 121.573 120.200 -0.190 0.000 2.408 46 E HA 0.449 4.799 4.350 0.000 0.000 0.259 46 E C 1.166 177.767 176.600 0.001 0.000 1.110 46 E CA -0.066 56.311 56.400 -0.038 0.000 0.929 46 E CB 0.777 30.479 29.700 0.004 0.000 0.971 46 E HN 0.916 nan 8.360 nan 0.000 0.438 47 A N 2.629 125.522 122.820 0.122 0.000 1.927 47 A HA -0.292 4.028 4.320 0.000 0.000 0.220 47 A C 1.615 179.271 177.584 0.119 0.000 1.185 47 A CA 2.192 54.374 52.037 0.243 0.000 0.639 47 A CB -0.819 18.322 19.000 0.234 0.000 0.820 47 A HN 0.771 nan 8.150 nan 0.000 0.451 48 D N -0.494 119.947 120.400 0.068 0.000 2.264 48 D HA -0.054 4.586 4.640 0.000 0.000 0.208 48 D C 1.182 177.493 176.300 0.018 0.000 0.966 48 D CA 0.933 54.966 54.000 0.056 0.000 0.864 48 D CB -0.024 40.803 40.800 0.045 0.000 0.933 48 D HN 0.399 nan 8.370 nan 0.000 0.499 49 K N -0.045 120.321 120.400 -0.057 0.000 2.440 49 K HA 0.352 4.672 4.320 0.000 0.000 0.206 49 K C 1.094 177.581 176.600 -0.188 0.000 1.025 49 K CA -0.102 56.126 56.287 -0.099 0.000 1.135 49 K CB 1.334 33.746 32.500 -0.147 0.000 0.856 49 K HN -0.026 nan 8.250 nan 0.000 0.502 50 A N 0.186 122.868 122.820 -0.231 0.000 1.943 50 A HA 0.085 4.405 4.320 0.000 0.000 0.213 50 A C 0.382 177.786 177.584 -0.300 0.000 1.181 50 A CA 0.681 52.479 52.037 -0.399 0.000 0.653 50 A CB -0.035 18.441 19.000 -0.873 0.000 0.833 50 A HN 0.182 nan 8.150 nan 0.000 0.451 51 Y N -1.309 118.968 120.300 -0.038 0.000 2.387 51 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 51 Y C 0.560 176.433 175.900 -0.046 0.000 1.133 51 Y CA -0.996 57.044 58.100 -0.101 0.000 1.152 51 Y CB 1.228 39.610 38.460 -0.129 0.000 1.215 51 Y HN -0.096 nan 8.280 nan 0.000 0.466 52 V N 3.491 123.447 119.914 0.070 0.000 2.752 52 V HA 0.022 4.142 4.120 0.000 0.000 0.306 52 V C 0.176 176.317 176.094 0.079 0.000 1.099 52 V CA 1.032 63.343 62.300 0.018 0.000 1.240 52 V CB 0.026 31.752 31.823 -0.163 0.000 0.887 52 V HN 0.940 nan 8.190 nan 0.000 0.499 53 S N 3.934 119.711 115.700 0.128 0.000 2.776 53 S HA 0.529 4.999 4.470 0.000 0.000 0.292 53 S C -0.111 174.596 174.600 0.179 0.000 1.187 53 S CA -0.811 57.470 58.200 0.136 0.000 0.834 53 S CB 1.854 65.114 63.200 0.100 0.000 1.199 53 S HN 0.549 nan 8.310 nan 0.000 0.514 54 N N 0.548 119.323 118.700 0.126 0.000 2.171 54 N HA 0.076 4.816 4.740 0.000 0.000 0.212 54 N C 1.318 176.839 175.510 0.018 0.000 1.184 54 N CA 0.428 53.539 53.050 0.101 0.000 0.888 54 N CB 0.160 38.690 38.487 0.072 0.000 1.038 54 N HN 0.812 nan 8.380 nan 0.000 0.517 55 E N 0.958 121.172 120.200 0.024 0.000 2.171 55 E HA -0.120 4.230 4.350 0.000 0.000 0.197 55 E C 0.908 177.442 176.600 -0.110 0.000 0.997 55 E CA 1.154 57.537 56.400 -0.027 0.000 0.810 55 E CB -0.396 29.306 29.700 0.003 0.000 0.738 55 E HN -0.014 nan 8.360 nan 0.000 0.467 56 S N 1.004 116.631 115.700 -0.122 0.000 2.481 56 S HA 0.117 4.587 4.470 0.000 0.000 0.231 56 S C 1.948 176.037 174.600 -0.851 0.000 0.996 56 S CA 0.674 58.692 58.200 -0.304 0.000 0.942 56 S CB -0.103 63.031 63.200 -0.110 0.000 0.768 56 S HN 0.547 nan 8.310 nan 0.000 0.520 57 A N 1.177 123.493 122.820 -0.840 0.000 2.121 57 A HA 0.073 4.393 4.320 0.000 0.000 0.218 57 A C 1.878 179.091 177.584 -0.619 0.000 1.154 57 A CA 0.548 51.907 52.037 -1.130 0.000 0.679 57 A CB -0.610 18.097 19.000 -0.488 0.000 0.795 57 A HN 0.528 nan 8.150 nan 0.000 0.458 58 I N -0.774 119.570 120.570 -0.378 0.000 2.530 58 I HA -0.232 3.938 4.170 0.000 0.000 0.257 58 I C 2.112 178.137 176.117 -0.152 0.000 1.179 58 I CA 1.139 62.323 61.300 -0.193 0.000 1.440 58 I CB -0.009 37.917 38.000 -0.124 0.000 1.087 58 I HN 0.279 nan 8.210 nan 0.000 0.440 59 R N -0.490 119.876 120.500 -0.223 0.000 2.317 59 R HA 0.169 4.509 4.340 0.000 0.000 0.208 59 R C 0.084 176.490 176.300 0.176 0.000 0.914 59 R CA -0.085 55.995 56.100 -0.034 0.000 1.060 59 R CB 0.058 30.354 30.300 -0.006 0.000 1.015 59 R HN 0.241 nan 8.270 nan 0.000 0.498 60 F N -0.366 119.521 119.950 -0.106 0.000 2.377 60 F HA 0.336 4.863 4.527 0.000 0.000 0.328 60 F C 1.647 177.401 175.800 -0.077 0.000 1.094 60 F CA -1.310 56.620 58.000 -0.115 0.000 1.093 60 F CB 1.006 39.908 39.000 -0.163 0.000 1.214 60 F HN -0.003 nan 8.300 nan 0.000 0.518 61 G N 0.079 108.945 108.800 0.111 0.000 2.580 61 G HA2 0.021 3.981 3.960 0.000 0.000 0.225 61 G HA3 0.021 3.981 3.960 0.000 0.000 0.225 61 G C -0.121 174.807 174.900 0.047 0.000 1.521 61 G CA -0.504 44.622 45.100 0.043 0.000 1.068 61 G HN 0.517 nan 8.290 nan 0.000 0.564 62 S N 0.489 116.193 115.700 0.007 0.000 3.456 62 S HA 0.238 4.708 4.470 0.000 0.000 0.229 62 S C 0.768 175.356 174.600 -0.020 0.000 1.416 62 S CA -0.036 58.168 58.200 0.006 0.000 1.197 62 S CB -0.198 63.000 63.200 -0.002 0.000 1.201 62 S HN 0.851 nan 8.310 nan 0.000 0.479 63 V N -1.257 118.633 119.914 -0.039 0.000 3.078 63 V HA 0.278 4.398 4.120 0.000 0.000 0.344 63 V C 1.234 177.266 176.094 -0.102 0.000 1.409 63 V CA -0.006 62.219 62.300 -0.125 0.000 1.146 63 V CB -0.216 31.452 31.823 -0.259 0.000 1.126 63 V HN 0.513 nan 8.190 nan 0.000 0.513 64 S N -1.106 114.630 115.700 0.060 0.000 2.561 64 S HA 0.038 4.508 4.470 0.000 0.000 0.225 64 S C 0.884 175.503 174.600 0.031 0.000 0.977 64 S CA 0.301 58.594 58.200 0.155 0.000 0.926 64 S CB -1.048 62.257 63.200 0.176 0.000 0.769 64 S HN 0.620 nan 8.310 nan 0.000 0.533 65 C N 2.496 121.792 119.300 -0.007 0.000 2.409 65 C HA 0.152 4.612 4.460 0.000 0.000 0.398 65 C C 1.462 176.426 174.990 -0.043 0.000 1.507 65 C CA 0.022 59.025 59.018 -0.026 0.000 1.460 65 C CB -2.117 25.616 27.740 -0.012 0.000 2.472 65 C HN 0.824 nan 8.230 nan 0.000 0.614 66 L N 2.340 123.503 121.223 -0.101 0.000 4.001 66 L HA -0.242 4.098 4.340 0.000 0.000 0.413 66 L C -0.051 176.723 176.870 -0.159 0.000 1.185 66 L CA 0.445 55.240 54.840 -0.076 0.000 0.963 66 L CB -1.579 40.501 42.059 0.034 0.000 1.976 66 L HN 0.837 nan 8.230 nan 0.000 0.939 67 Y N 0.079 120.119 120.300 -0.435 0.000 2.331 67 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 67 Y C -0.265 175.286 175.900 -0.582 0.000 0.992 67 Y CA -0.554 57.381 58.100 -0.275 0.000 1.121 67 Y CB 0.793 39.270 38.460 0.028 0.000 1.184 67 Y HN 0.012 nan 8.280 nan 0.000 0.469 68 Y N 3.545 123.567 120.300 -0.462 0.000 2.492 68 Y HA 0.291 4.841 4.550 0.000 0.000 0.346 68 Y C -0.434 175.199 175.900 -0.446 0.000 0.997 68 Y CA -1.431 56.511 58.100 -0.262 0.000 1.025 68 Y CB 1.363 39.745 38.460 -0.128 0.000 1.263 68 Y HN 0.549 nan 8.280 nan 0.000 0.454 69 D N 2.197 122.601 120.400 0.007 0.000 2.344 69 D HA 0.116 4.756 4.640 0.000 0.000 0.244 69 D C -0.070 176.269 176.300 0.065 0.000 1.134 69 D CA 0.300 54.324 54.000 0.040 0.000 0.930 69 D CB 0.732 41.617 40.800 0.141 0.000 1.175 69 D HN 0.688 nan 8.370 nan 0.000 0.437 70 N N 0.412 119.164 118.700 0.087 0.000 2.901 70 N HA -0.182 4.558 4.740 0.000 0.000 0.248 70 N C 0.892 176.489 175.510 0.146 0.000 1.044 70 N CA 0.547 53.682 53.050 0.141 0.000 0.847 70 N CB -0.873 37.688 38.487 0.123 0.000 1.127 70 N HN 0.476 nan 8.380 nan 0.000 0.562 71 R N -0.610 119.891 120.500 0.002 0.000 2.062 71 R HA 0.039 4.379 4.340 0.000 0.000 0.226 71 R C 0.113 176.347 176.300 -0.110 0.000 1.125 71 R CA 0.823 56.837 56.100 -0.144 0.000 0.966 71 R CB -0.084 30.043 30.300 -0.288 0.000 0.861 71 R HN 0.172 nan 8.270 nan 0.000 0.433 72 Y N 0.006 120.336 120.300 0.051 0.000 2.526 72 Y HA -0.109 4.441 4.550 0.000 0.000 0.330 72 Y C 0.369 176.443 175.900 0.290 0.000 1.156 72 Y CA -0.147 58.009 58.100 0.093 0.000 1.419 72 Y CB 0.149 38.643 38.460 0.056 0.000 1.250 72 Y HN 0.021 nan 8.280 nan 0.000 0.540 73 W N 0.461 121.811 121.300 0.083 0.000 2.941 73 W HA 0.473 5.133 4.660 0.000 0.000 0.352 73 W C -0.387 176.038 176.519 -0.157 0.000 1.368 73 W CA -1.403 55.903 57.345 -0.066 0.000 1.232 73 W CB 0.329 29.742 29.460 -0.079 0.000 1.586 73 W HN 0.129 nan 8.180 nan 0.000 0.649 74 T N 2.388 116.819 114.554 -0.205 0.000 2.767 74 T HA 0.291 4.641 4.350 0.000 0.000 0.288 74 T C 0.104 174.605 174.700 -0.332 0.000 0.963 74 T CA -0.561 61.265 62.100 -0.456 0.000 1.019 74 T CB 0.420 68.711 68.868 -0.961 0.000 0.923 74 T HN 0.235 nan 8.240 nan 0.000 0.468 75 M N 4.506 124.082 119.600 -0.040 0.000 2.238 75 M HA 0.120 4.600 4.480 0.000 0.000 0.350 75 M C -0.333 176.172 176.300 0.341 0.000 1.321 75 M CA -0.233 55.158 55.300 0.151 0.000 1.097 75 M CB 0.415 33.081 32.600 0.110 0.000 1.713 75 M HN 0.705 nan 8.290 nan 0.000 0.455 76 W N 8.846 130.330 121.300 0.307 0.000 2.387 76 W HA 0.204 4.864 4.660 0.000 0.000 0.310 76 W C -0.102 176.529 176.519 0.188 0.000 1.181 76 W CA -0.278 57.271 57.345 0.339 0.000 1.333 76 W CB 0.447 30.081 29.460 0.290 0.000 1.286 76 W HN 0.918 nan 8.180 nan 0.000 0.455 77 K N 1.884 122.060 120.400 -0.374 0.000 1.751 77 K HA -0.303 4.017 4.320 0.000 0.000 0.134 77 K C -0.386 176.172 176.600 -0.069 0.000 1.167 77 K CA 1.561 57.658 56.287 -0.315 0.000 0.330 77 K CB -1.373 30.873 32.500 -0.423 0.000 0.663 77 K HN 0.532 nan 8.250 nan 0.000 0.817 78 L N 0.980 122.187 121.223 -0.027 0.000 2.350 78 L HA 0.467 4.807 4.340 0.000 0.000 0.260 78 L C -2.488 174.355 176.870 -0.045 0.000 1.015 78 L CA -2.284 52.564 54.840 0.013 0.000 0.821 78 L CB 1.951 44.049 42.059 0.064 0.000 1.370 78 L HN 0.301 nan 8.230 nan 0.000 0.416 79 P HA 0.082 nan 4.420 nan 0.000 0.265 79 P C -0.600 176.337 177.300 -0.604 0.000 1.193 79 P CA 0.296 63.166 63.100 -0.385 0.000 0.765 79 P CB 0.292 31.596 31.700 -0.660 0.000 0.823 80 M N 3.511 122.938 119.600 -0.290 0.000 3.436 80 M HA 0.175 4.655 4.480 0.000 0.000 0.240 80 M C -0.396 175.837 176.300 -0.113 0.000 1.469 80 M CA -0.040 55.178 55.300 -0.137 0.000 1.622 80 M CB -0.956 31.641 32.600 -0.005 0.000 1.098 80 M HN 0.174 nan 8.290 nan 0.000 0.568 81 F N 1.071 121.078 119.950 0.095 0.000 2.578 81 F HA 0.272 4.799 4.527 0.000 0.000 0.376 81 F C 1.610 177.449 175.800 0.066 0.000 1.085 81 F CA 0.849 58.898 58.000 0.081 0.000 1.260 81 F CB -0.084 38.952 39.000 0.059 0.000 1.095 81 F HN 0.791 nan 8.300 nan 0.000 0.573 82 G N 1.256 110.201 108.800 0.241 0.000 2.148 82 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 82 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 82 G C 0.147 175.109 174.900 0.103 0.000 0.981 82 G CA -0.220 44.968 45.100 0.148 0.000 0.670 82 G HN 0.981 nan 8.290 nan 0.000 0.528 83 C N 1.179 120.537 119.300 0.096 0.000 2.576 83 C HA 0.710 5.170 4.460 0.000 0.000 0.401 83 C C 1.581 176.604 174.990 0.055 0.000 1.314 83 C CA -0.267 58.793 59.018 0.070 0.000 1.855 83 C CB 0.020 27.798 27.740 0.063 0.000 2.537 83 C HN 0.452 nan 8.230 nan 0.000 0.578 84 R N 2.663 123.189 120.500 0.043 0.000 2.509 84 R HA 0.212 4.552 4.340 0.000 0.000 0.297 84 R C -0.591 175.725 176.300 0.027 0.000 0.951 84 R CA -0.125 55.992 56.100 0.028 0.000 1.103 84 R CB 0.082 30.394 30.300 0.021 0.000 1.283 84 R HN 0.726 nan 8.270 nan 0.000 0.534 85 D N 1.400 121.821 120.400 0.036 0.000 2.414 85 D HA 0.249 4.889 4.640 0.000 0.000 0.232 85 D C -1.866 174.460 176.300 0.042 0.000 1.070 85 D CA -2.325 51.697 54.000 0.035 0.000 0.839 85 D CB 2.306 43.128 40.800 0.036 0.000 1.079 85 D HN -0.195 nan 8.370 nan 0.000 0.521 86 P HA -0.122 nan 4.420 nan 0.000 0.216 86 P C 1.714 179.044 177.300 0.049 0.000 1.150 86 P CA 0.972 64.102 63.100 0.051 0.000 0.837 86 P CB 0.186 31.915 31.700 0.048 0.000 0.786 87 M N -0.907 118.717 119.600 0.041 0.000 2.149 87 M HA -0.185 4.295 4.480 0.000 0.000 0.261 87 M C 2.198 178.523 176.300 0.043 0.000 1.064 87 M CA 1.643 56.966 55.300 0.038 0.000 1.102 87 M CB -1.784 30.835 32.600 0.031 0.000 1.369 87 M HN 0.083 nan 8.290 nan 0.000 0.408 88 Q N -0.210 119.619 119.800 0.047 0.000 2.084 88 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 88 Q C 2.093 178.131 176.000 0.064 0.000 0.978 88 Q CA 1.466 57.303 55.803 0.056 0.000 0.844 88 Q CB 0.147 28.919 28.738 0.056 0.000 0.898 88 Q HN 0.351 nan 8.270 nan 0.000 0.426 89 V N 0.762 120.713 119.914 0.062 0.000 2.295 89 V HA -0.283 3.837 4.120 0.000 0.000 0.246 89 V C 2.224 178.349 176.094 0.052 0.000 1.049 89 V CA 1.569 63.907 62.300 0.063 0.000 1.024 89 V CB -0.560 31.302 31.823 0.065 0.000 0.648 89 V HN 0.393 nan 8.190 nan 0.000 0.447 90 L N -0.569 120.683 121.223 0.048 0.000 2.079 90 L HA -0.196 4.144 4.340 0.000 0.000 0.210 90 L C 2.796 179.679 176.870 0.022 0.000 1.081 90 L CA 1.684 56.545 54.840 0.036 0.000 0.752 90 L CB -0.629 41.452 42.059 0.037 0.000 0.896 90 L HN 0.239 nan 8.230 nan 0.000 0.433 91 R N -0.395 120.125 120.500 0.033 0.000 2.092 91 R HA -0.125 4.215 4.340 0.000 0.000 0.231 91 R C 2.203 178.527 176.300 0.040 0.000 1.119 91 R CA 0.866 56.986 56.100 0.033 0.000 0.970 91 R CB -0.131 30.197 30.300 0.046 0.000 0.864 91 R HN 0.321 nan 8.270 nan 0.000 0.440 92 E N 0.729 120.968 120.200 0.065 0.000 2.150 92 E HA -0.125 4.225 4.350 0.000 0.000 0.193 92 E C 1.998 178.553 176.600 -0.076 0.000 0.985 92 E CA 0.857 57.313 56.400 0.093 0.000 0.814 92 E CB -0.059 29.753 29.700 0.188 0.000 0.752 92 E HN 0.382 nan 8.360 nan 0.000 0.466 93 I N 0.350 120.877 120.570 -0.071 0.000 2.179 93 I HA -0.254 3.916 4.170 0.000 0.000 0.242 93 I C 2.389 178.407 176.117 -0.164 0.000 1.088 93 I CA 0.760 61.982 61.300 -0.129 0.000 1.357 93 I CB -0.336 37.630 38.000 -0.058 0.000 1.051 93 I HN -0.065 nan 8.210 nan 0.000 0.409 94 V N 1.123 120.978 119.914 -0.098 0.000 2.287 94 V HA -0.331 3.789 4.120 0.000 0.000 0.248 94 V C 2.718 178.732 176.094 -0.133 0.000 1.053 94 V CA 2.147 64.392 62.300 -0.092 0.000 1.027 94 V CB -1.074 30.724 31.823 -0.043 0.000 0.646 94 V HN 0.516 nan 8.190 nan 0.000 0.447 95 A N -1.231 121.520 122.820 -0.114 0.000 1.902 95 A HA -0.279 4.041 4.320 0.000 0.000 0.217 95 A C 2.418 179.756 177.584 -0.410 0.000 1.181 95 A CA 2.040 54.021 52.037 -0.092 0.000 0.623 95 A CB -1.170 17.915 19.000 0.141 0.000 0.818 95 A HN 0.611 nan 8.150 nan 0.000 0.443 96 C N -0.005 118.785 119.300 -0.850 0.000 2.432 96 C HA -0.105 4.355 4.460 0.000 0.000 0.277 96 C C 3.185 177.748 174.990 -0.713 0.000 1.249 96 C CA 2.254 60.361 59.018 -1.519 0.000 1.725 96 C CB -1.400 25.457 27.740 -1.472 0.000 2.028 96 C HN 0.739 nan 8.230 nan 0.000 0.477 97 T N -1.441 112.860 114.554 -0.421 0.000 2.962 97 T HA -0.145 4.205 4.350 0.000 0.000 0.270 97 T C 1.878 176.462 174.700 -0.195 0.000 1.088 97 T CA 1.567 63.522 62.100 -0.241 0.000 1.127 97 T CB -0.442 68.324 68.868 -0.169 0.000 0.883 97 T HN 0.698 nan 8.240 nan 0.000 0.493 98 K N 1.241 121.516 120.400 -0.208 0.000 2.076 98 K HA 0.194 4.514 4.320 0.000 0.000 0.204 98 K C 2.601 179.085 176.600 -0.193 0.000 1.051 98 K CA 0.916 57.109 56.287 -0.157 0.000 0.949 98 K CB -0.443 31.988 32.500 -0.114 0.000 0.726 98 K HN 0.380 nan 8.250 nan 0.000 0.443 99 A N 0.354 123.020 122.820 -0.257 0.000 1.929 99 A HA -0.018 4.302 4.320 0.000 0.000 0.216 99 A C 0.589 177.756 177.584 -0.695 0.000 1.176 99 A CA 0.862 52.664 52.037 -0.391 0.000 0.628 99 A CB -0.104 18.752 19.000 -0.239 0.000 0.816 99 A HN 0.272 nan 8.150 nan 0.000 0.444 100 F N -0.340 119.450 119.950 -0.266 0.000 2.449 100 F HA 0.308 4.835 4.527 0.000 0.000 0.329 100 F C -1.694 173.992 175.800 -0.191 0.000 1.245 100 F CA -1.780 56.080 58.000 -0.234 0.000 1.193 100 F CB 1.508 40.283 39.000 -0.374 0.000 1.425 100 F HN 0.094 nan 8.300 nan 0.000 0.544 101 P HA -0.103 nan 4.420 nan 0.000 0.226 101 P C 0.359 177.625 177.300 -0.057 0.000 1.153 101 P CA 1.311 64.372 63.100 -0.065 0.000 0.777 101 P CB 0.440 32.095 31.700 -0.076 0.000 0.794 102 D N -0.842 119.546 120.400 -0.019 0.000 2.395 102 D HA 0.240 4.880 4.640 0.000 0.000 0.213 102 D C 0.751 177.019 176.300 -0.054 0.000 1.110 102 D CA -0.018 53.959 54.000 -0.040 0.000 0.835 102 D CB 0.674 41.470 40.800 -0.007 0.000 0.965 102 D HN 0.115 nan 8.370 nan 0.000 0.505 103 A N 0.135 122.938 122.820 -0.028 0.000 2.282 103 A HA 0.493 4.813 4.320 0.000 0.000 0.319 103 A C -0.751 176.740 177.584 -0.155 0.000 1.121 103 A CA -0.460 51.555 52.037 -0.036 0.000 0.836 103 A CB 0.595 19.629 19.000 0.056 0.000 1.146 103 A HN -0.013 nan 8.150 nan 0.000 0.494 104 Y N 0.175 120.362 120.300 -0.188 0.000 2.359 104 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 104 Y C 0.236 176.086 175.900 -0.082 0.000 1.143 104 Y CA 0.459 58.434 58.100 -0.208 0.000 1.318 104 Y CB 1.126 39.377 38.460 -0.349 0.000 1.234 104 Y HN 0.316 nan 8.280 nan 0.000 0.522 105 V N 4.816 124.847 119.914 0.195 0.000 2.638 105 V HA 0.586 4.706 4.120 0.000 0.000 0.306 105 V C -0.687 175.550 176.094 0.238 0.000 1.052 105 V CA -1.194 61.253 62.300 0.244 0.000 0.885 105 V CB 1.904 33.759 31.823 0.053 0.000 0.999 105 V HN 0.778 nan 8.190 nan 0.000 0.424 106 R N 3.739 124.394 120.500 0.258 0.000 2.686 106 R HA 0.833 5.173 4.340 0.000 0.000 0.286 106 R C -1.625 174.600 176.300 -0.124 0.000 0.969 106 R CA -0.863 55.242 56.100 0.009 0.000 0.898 106 R CB 2.238 32.486 30.300 -0.087 0.000 1.183 106 R HN 0.554 nan 8.270 nan 0.000 0.456 107 L N 3.686 124.693 121.223 -0.360 0.000 2.292 107 L HA 0.510 4.850 4.340 0.000 0.000 0.284 107 L C -0.561 176.040 176.870 -0.448 0.000 1.065 107 L CA -0.307 54.287 54.840 -0.409 0.000 0.806 107 L CB 1.665 43.389 42.059 -0.559 0.000 1.175 107 L HN 0.663 nan 8.230 nan 0.000 0.431 108 V N 2.177 121.900 119.914 -0.320 0.000 3.141 108 V HA 1.066 5.186 4.120 0.000 0.000 0.312 108 V C -0.680 175.175 176.094 -0.399 0.000 1.157 108 V CA -0.223 61.846 62.300 -0.384 0.000 1.041 108 V CB 1.422 32.965 31.823 -0.466 0.000 1.071 108 V HN 1.171 nan 8.190 nan 0.000 0.441 109 A N 1.470 123.994 122.820 -0.493 0.000 2.486 109 A HA 0.920 5.240 4.320 0.000 0.000 0.300 109 A C -1.481 175.754 177.584 -0.582 0.000 1.048 109 A CA -0.451 51.350 52.037 -0.392 0.000 0.696 109 A CB 1.470 20.437 19.000 -0.056 0.000 1.278 109 A HN 0.866 nan 8.150 nan 0.000 0.405 110 F N 0.948 120.870 119.950 -0.047 0.000 2.450 110 F HA 0.503 5.030 4.527 0.000 0.000 0.332 110 F C 0.250 176.018 175.800 -0.052 0.000 1.093 110 F CA -0.499 57.458 58.000 -0.071 0.000 1.003 110 F CB 1.778 40.780 39.000 0.002 0.000 1.151 110 F HN 0.554 nan 8.300 nan 0.000 0.474 111 D N 1.629 122.063 120.400 0.057 0.000 2.193 111 D HA 0.118 4.758 4.640 0.000 0.000 0.244 111 D C 0.472 176.870 176.300 0.162 0.000 1.064 111 D CA -0.351 53.714 54.000 0.109 0.000 0.845 111 D CB 0.894 41.666 40.800 -0.047 0.000 1.148 111 D HN 0.579 nan 8.370 nan 0.000 0.464 112 N N 3.095 121.909 118.700 0.191 0.000 2.373 112 N HA -0.098 4.642 4.740 0.000 0.000 0.181 112 N C 0.794 176.361 175.510 0.095 0.000 1.082 112 N CA 0.404 53.535 53.050 0.135 0.000 0.885 112 N CB 0.217 38.790 38.487 0.145 0.000 0.977 112 N HN 0.366 nan 8.380 nan 0.000 0.462 113 Q N 1.151 121.014 119.800 0.106 0.000 2.062 113 Q HA 0.100 4.440 4.340 0.000 0.000 0.196 113 Q C 1.340 177.376 176.000 0.061 0.000 0.967 113 Q CA 1.065 56.916 55.803 0.079 0.000 0.832 113 Q CB -0.030 28.763 28.738 0.092 0.000 0.899 113 Q HN 0.474 nan 8.270 nan 0.000 0.442 114 K N 0.803 121.241 120.400 0.063 0.000 2.365 114 K HA -0.027 4.293 4.320 0.000 0.000 0.197 114 K C 0.187 176.806 176.600 0.032 0.000 1.042 114 K CA -0.051 56.260 56.287 0.039 0.000 0.987 114 K CB 0.159 32.675 32.500 0.026 0.000 0.779 114 K HN 0.167 nan 8.250 nan 0.000 0.484 115 Q N 1.025 120.852 119.800 0.045 0.000 2.443 115 Q HA -0.200 4.140 4.340 0.000 0.000 0.362 115 Q C -1.661 174.365 176.000 0.043 0.000 1.423 115 Q CA 0.158 55.985 55.803 0.040 0.000 1.037 115 Q CB -0.857 27.892 28.738 0.019 0.000 1.208 115 Q HN 0.103 nan 8.270 nan 0.000 0.334 116 V N 2.135 122.093 119.914 0.074 0.000 3.108 116 V HA 0.231 4.351 4.120 0.000 0.000 0.287 116 V C -1.054 175.111 176.094 0.119 0.000 1.436 116 V CA -0.424 61.922 62.300 0.077 0.000 1.001 116 V CB 2.128 33.953 31.823 0.004 0.000 1.141 116 V HN 0.586 nan 8.190 nan 0.000 0.443 117 Q N 3.188 123.078 119.800 0.150 0.000 2.274 117 Q HA 0.208 4.548 4.340 0.000 0.000 0.280 117 Q C 0.296 176.168 176.000 -0.213 0.000 1.047 117 Q CA 0.704 56.464 55.803 -0.072 0.000 0.907 117 Q CB 0.823 29.474 28.738 -0.146 0.000 1.171 117 Q HN 0.766 nan 8.270 nan 0.000 0.381 118 I N 4.321 124.661 120.570 -0.384 0.000 4.082 118 I HA 0.150 4.320 4.170 0.000 0.000 0.337 118 I C -0.639 175.207 176.117 -0.452 0.000 1.352 118 I CA 0.009 60.998 61.300 -0.518 0.000 1.097 118 I CB 0.537 37.942 38.000 -0.991 0.000 1.048 118 I HN 0.803 nan 8.210 nan 0.000 0.393 119 M N -1.241 118.155 119.600 -0.339 0.000 2.853 119 M HA 0.727 5.207 4.480 0.000 0.000 0.273 119 M C -1.008 175.192 176.300 -0.167 0.000 1.128 119 M CA -0.396 54.804 55.300 -0.168 0.000 0.814 119 M CB 1.321 33.927 32.600 0.009 0.000 1.667 119 M HN -0.197 nan 8.290 nan 0.000 0.519 120 G N 1.311 110.073 108.800 -0.064 0.000 2.498 120 G HA2 0.628 4.588 3.960 0.000 0.000 0.301 120 G HA3 0.628 4.588 3.960 0.000 0.000 0.301 120 G C -2.031 172.900 174.900 0.051 0.000 1.577 120 G CA -0.475 44.546 45.100 -0.132 0.000 0.868 120 G HN 1.842 nan 8.290 nan 0.000 0.599 121 F N 0.046 119.997 119.950 0.001 0.000 2.678 121 F HA 0.759 5.286 4.527 0.000 0.000 0.308 121 F C -1.178 174.668 175.800 0.078 0.000 1.118 121 F CA -1.626 56.422 58.000 0.080 0.000 0.959 121 F CB 1.318 40.475 39.000 0.262 0.000 1.305 121 F HN 0.559 nan 8.300 nan 0.000 0.443 122 L N 2.875 124.252 121.223 0.257 0.000 2.453 122 L HA 0.458 4.798 4.340 0.000 0.000 0.272 122 L C 0.658 177.644 176.870 0.192 0.000 1.182 122 L CA 0.234 55.145 54.840 0.119 0.000 0.858 122 L CB 1.484 43.541 42.059 -0.003 0.000 1.120 122 L HN 0.817 nan 8.230 nan 0.000 0.474 123 V N 1.038 121.001 119.914 0.082 0.000 3.604 123 V HA 0.367 4.487 4.120 0.000 0.000 0.277 123 V C 0.094 176.206 176.094 0.029 0.000 1.399 123 V CA 0.127 62.485 62.300 0.096 0.000 1.034 123 V CB -0.326 31.524 31.823 0.044 0.000 0.824 123 V HN 0.862 nan 8.190 nan 0.000 0.439 124 Q N 1.732 121.527 119.800 -0.009 0.000 2.352 124 Q HA 0.538 4.878 4.340 0.000 0.000 0.270 124 Q C -1.273 174.634 176.000 -0.156 0.000 1.006 124 Q CA -0.716 55.044 55.803 -0.072 0.000 0.880 124 Q CB 2.568 31.256 28.738 -0.084 0.000 1.392 124 Q HN 0.710 nan 8.270 nan 0.000 0.401 125 R N 2.152 122.511 120.500 -0.234 0.000 2.740 125 R HA 0.730 5.070 4.340 0.000 0.000 0.282 125 R C -2.670 173.371 176.300 -0.432 0.000 0.969 125 R CA -1.890 53.902 56.100 -0.512 0.000 0.918 125 R CB 1.342 31.424 30.300 -0.363 0.000 1.175 125 R HN 0.309 nan 8.270 nan 0.000 0.464 126 P HA -0.011 nan 4.420 nan 0.000 0.266 126 P C -0.304 176.881 177.300 -0.193 0.000 1.195 126 P CA -0.224 62.690 63.100 -0.310 0.000 0.768 126 P CB 0.611 32.136 31.700 -0.292 0.000 0.838 127 K N 0.541 120.869 120.400 -0.121 0.000 2.442 127 K HA -0.058 4.262 4.320 0.000 0.000 0.198 127 K C 1.083 177.651 176.600 -0.053 0.000 1.042 127 K CA 1.408 57.649 56.287 -0.077 0.000 0.958 127 K CB -0.968 31.496 32.500 -0.059 0.000 0.766 127 K HN 0.525 nan 8.250 nan 0.000 0.474 128 T N -1.367 113.156 114.554 -0.053 0.000 3.129 128 T HA 0.270 4.620 4.350 0.000 0.000 0.251 128 T C 0.879 175.580 174.700 0.000 0.000 1.117 128 T CA -0.214 61.873 62.100 -0.022 0.000 1.034 128 T CB 0.044 68.903 68.868 -0.014 0.000 0.968 128 T HN 0.219 nan 8.240 nan 0.000 0.526 129 A N 1.782 124.597 122.820 -0.009 0.000 2.492 129 A HA 0.502 4.822 4.320 0.000 0.000 0.254 129 A C 1.131 178.751 177.584 0.059 0.000 1.091 129 A CA -0.600 51.471 52.037 0.056 0.000 0.768 129 A CB 0.235 19.276 19.000 0.068 0.000 1.028 129 A HN 0.262 nan 8.150 nan 0.000 0.498 130 R N 1.479 122.025 120.500 0.077 0.000 2.476 130 R HA 0.051 4.391 4.340 0.000 0.000 0.276 130 R C -0.362 175.970 176.300 0.053 0.000 0.941 130 R CA 0.502 56.632 56.100 0.050 0.000 1.088 130 R CB 0.377 30.698 30.300 0.034 0.000 1.216 130 R HN 0.885 nan 8.270 nan 0.000 0.533 131 D N 0.107 120.564 120.400 0.095 0.000 2.358 131 D HA 0.007 4.647 4.640 0.000 0.000 0.224 131 D C 0.327 176.667 176.300 0.067 0.000 1.123 131 D CA -0.345 53.698 54.000 0.072 0.000 0.833 131 D CB -0.495 40.357 40.800 0.088 0.000 0.946 131 D HN 0.150 nan 8.370 nan 0.000 0.505 132 F N -1.445 118.547 119.950 0.070 0.000 2.603 132 F HA 0.710 5.237 4.527 0.000 0.000 0.317 132 F C -0.790 175.006 175.800 -0.005 0.000 1.066 132 F CA -1.232 56.800 58.000 0.055 0.000 0.941 132 F CB 1.374 40.450 39.000 0.127 0.000 1.291 132 F HN -0.373 nan 8.300 nan 0.000 0.472 133 Q N 2.632 122.403 119.800 -0.049 0.000 2.306 133 Q HA 0.480 4.820 4.340 0.000 0.000 0.265 133 Q C -2.613 173.345 176.000 -0.069 0.000 1.022 133 Q CA -2.140 53.612 55.803 -0.085 0.000 0.853 133 Q CB 1.981 30.618 28.738 -0.168 0.000 1.327 133 Q HN 0.483 nan 8.270 nan 0.000 0.449 134 P HA 0.077 nan 4.420 nan 0.000 0.272 134 P C 0.020 177.284 177.300 -0.062 0.000 1.223 134 P CA 0.063 63.136 63.100 -0.044 0.000 0.784 134 P CB 0.699 32.378 31.700 -0.035 0.000 0.923 135 A N 3.346 126.146 122.820 -0.034 0.000 1.958 135 A HA -0.259 4.061 4.320 0.000 0.000 0.221 135 A C 1.761 179.329 177.584 -0.028 0.000 1.178 135 A CA 2.231 54.257 52.037 -0.018 0.000 0.642 135 A CB -1.336 17.678 19.000 0.022 0.000 0.816 135 A HN 0.760 nan 8.150 nan 0.000 0.453 136 N N -1.060 117.623 118.700 -0.027 0.000 2.515 136 N HA -0.049 4.691 4.740 0.000 0.000 0.185 136 N C 0.803 176.281 175.510 -0.054 0.000 1.109 136 N CA 0.909 53.945 53.050 -0.024 0.000 0.903 136 N CB -0.135 38.345 38.487 -0.013 0.000 0.969 136 N HN 0.464 nan 8.380 nan 0.000 0.450 137 K N 0.187 120.533 120.400 -0.090 0.000 2.414 137 K HA 0.265 4.585 4.320 0.000 0.000 0.204 137 K C 1.030 177.500 176.600 -0.217 0.000 1.026 137 K CA -0.280 55.936 56.287 -0.119 0.000 1.108 137 K CB 0.670 33.114 32.500 -0.093 0.000 0.855 137 K HN 0.162 nan 8.250 nan 0.000 0.517 138 R N 0.726 121.042 120.500 -0.306 0.000 2.148 138 R HA -0.014 4.326 4.340 0.000 0.000 0.223 138 R C 0.858 176.699 176.300 -0.765 0.000 1.088 138 R CA 0.761 56.471 56.100 -0.651 0.000 0.985 138 R CB 0.191 29.995 30.300 -0.827 0.000 0.880 138 R HN 0.051 nan 8.270 nan 0.000 0.451 139 S N -0.357 115.134 115.700 -0.349 0.000 2.542 139 S HA 0.594 5.064 4.470 0.000 0.000 0.293 139 S C -0.174 174.386 174.600 -0.067 0.000 1.089 139 S CA -0.951 57.167 58.200 -0.136 0.000 0.961 139 S CB 2.305 65.570 63.200 0.109 0.000 1.062 139 S HN 0.008 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.895 119.914 -0.031 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 140 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556