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 1lhe_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.333 61.300 0.055 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 5.618 125.570 119.914 0.062 0.000 2.417 17 V HA 0.491 4.572 4.120 -0.065 0.000 0.291 17 V C 0.556 176.686 176.094 0.060 0.000 1.024 17 V CA -0.335 61.998 62.300 0.056 0.000 0.861 17 V CB 1.536 33.392 31.823 0.056 0.000 0.985 17 V HN 0.858 nan 8.190 nan 0.000 0.436 18 E N 1.662 121.888 120.200 0.044 0.000 2.637 18 E HA -0.170 4.141 4.350 -0.065 0.000 0.265 18 E C 0.526 177.152 176.600 0.044 0.000 1.073 18 E CA 1.014 57.438 56.400 0.040 0.000 0.778 18 E CB -1.200 28.528 29.700 0.046 0.000 1.362 18 E HN 0.989 nan 8.360 nan 0.000 0.413 19 G N -0.704 108.118 108.800 0.036 0.000 2.606 19 G HA2 0.685 4.605 3.960 -0.065 0.000 0.262 19 G HA3 0.685 4.605 3.960 -0.065 0.000 0.262 19 G C -0.207 174.700 174.900 0.012 0.000 1.394 19 G CA 0.216 45.333 45.100 0.028 0.000 1.044 19 G HN 0.113 nan 8.290 nan 0.000 0.553 20 S N -1.045 114.654 115.700 -0.001 0.000 2.651 20 S HA 0.443 4.873 4.470 -0.065 0.000 0.279 20 S C -1.681 172.904 174.600 -0.024 0.000 1.148 20 S CA -0.723 57.473 58.200 -0.006 0.000 0.837 20 S CB 1.900 65.101 63.200 0.001 0.000 1.138 20 S HN 0.490 nan 8.310 nan 0.000 0.478 21 D N 1.971 122.363 120.400 -0.014 0.000 2.424 21 D HA 0.457 5.058 4.640 -0.065 0.000 0.244 21 D C 0.270 176.566 176.300 -0.007 0.000 1.134 21 D CA 0.226 54.216 54.000 -0.017 0.000 0.881 21 D CB 0.736 41.547 40.800 0.018 0.000 1.191 21 D HN 0.666 nan 8.370 nan 0.000 0.445 22 A N 2.992 125.799 122.820 -0.022 0.000 2.386 22 A HA 0.176 4.457 4.320 -0.065 0.000 0.248 22 A C 0.539 178.165 177.584 0.070 0.000 1.082 22 A CA -0.347 51.679 52.037 -0.018 0.000 0.789 22 A CB 0.339 19.291 19.000 -0.079 0.000 1.025 22 A HN 0.533 nan 8.150 nan 0.000 0.490 23 E N 0.761 120.958 120.200 -0.004 0.000 2.349 23 E HA 0.262 4.573 4.350 -0.065 0.000 0.262 23 E C -0.229 176.324 176.600 -0.080 0.000 1.088 23 E CA -0.700 55.682 56.400 -0.031 0.000 0.899 23 E CB 0.639 30.308 29.700 -0.052 0.000 1.044 23 E HN 0.467 nan 8.360 nan 0.000 0.420 24 I N 1.357 121.833 120.570 -0.158 0.000 2.752 24 I HA -0.047 4.083 4.170 -0.065 0.000 0.287 24 I C 1.478 177.542 176.117 -0.089 0.000 1.188 24 I CA 0.894 62.081 61.300 -0.188 0.000 1.427 24 I CB -0.411 37.499 38.000 -0.149 0.000 1.365 24 I HN 0.927 nan 8.210 nan 0.000 0.585 25 G N 5.209 113.980 108.800 -0.048 0.000 2.258 25 G HA2 -0.325 3.596 3.960 -0.065 0.000 0.274 25 G HA3 -0.325 3.596 3.960 -0.065 0.000 0.274 25 G C 0.950 175.699 174.900 -0.251 0.000 1.021 25 G CA 0.713 45.745 45.100 -0.113 0.000 0.798 25 G HN 0.679 nan 8.290 nan 0.000 0.507 26 M N -0.392 119.053 119.600 -0.260 0.000 2.236 26 M HA 0.078 4.518 4.480 -0.065 0.000 0.266 26 M C 0.761 176.681 176.300 -0.634 0.000 1.070 26 M CA 1.715 56.806 55.300 -0.349 0.000 1.137 26 M CB 0.242 32.700 32.600 -0.238 0.000 1.378 26 M HN 0.239 nan 8.290 nan 0.000 0.426 27 S N 0.732 116.012 115.700 -0.700 0.000 2.158 27 S HA 0.280 4.711 4.470 -0.065 0.000 0.160 27 S C -2.033 171.914 174.600 -1.088 0.000 1.693 27 S CA -1.066 56.416 58.200 -1.197 0.000 1.251 27 S CB 0.799 63.548 63.200 -0.752 0.000 1.153 27 S HN 0.220 nan 8.310 nan 0.000 0.439 28 P HA -0.064 nan 4.420 nan 0.000 0.223 28 P C 0.647 177.781 177.300 -0.277 0.000 1.144 28 P CA 0.882 63.682 63.100 -0.499 0.000 0.783 28 P CB -0.255 31.252 31.700 -0.321 0.000 0.771 29 W N -1.082 120.201 121.300 -0.028 0.000 3.211 29 W HA 0.407 5.033 4.660 -0.057 0.000 0.292 29 W C 0.583 177.124 176.519 0.037 0.000 1.268 29 W CA -0.599 56.740 57.345 -0.011 0.000 1.702 29 W CB -1.468 27.972 29.460 -0.034 0.000 1.092 29 W HN -0.194 nan 8.180 nan 0.000 0.643 30 Q N 2.369 122.195 119.800 0.043 0.000 2.300 30 Q HA 0.299 4.600 4.340 -0.065 0.000 0.280 30 Q C -0.718 175.431 176.000 0.247 0.000 1.033 30 Q CA 0.358 56.252 55.803 0.151 0.000 0.903 30 Q CB 0.897 29.609 28.738 -0.042 0.000 1.195 30 Q HN 0.128 nan 8.270 nan 0.000 0.386 31 V N 5.191 125.289 119.914 0.307 0.000 2.914 31 V HA 0.481 4.562 4.120 -0.065 0.000 0.314 31 V C -0.471 175.831 176.094 0.347 0.000 1.084 31 V CA -0.969 61.504 62.300 0.287 0.000 0.963 31 V CB 2.031 33.984 31.823 0.217 0.000 1.025 31 V HN 0.961 nan 8.190 nan 0.000 0.432 32 M N 4.158 123.879 119.600 0.201 0.000 2.205 32 M HA 0.549 4.990 4.480 -0.065 0.000 0.344 32 M C -1.579 174.795 176.300 0.125 0.000 1.085 32 M CA -0.496 54.863 55.300 0.097 0.000 1.001 32 M CB 1.024 33.477 32.600 -0.245 0.000 1.626 32 M HN 0.515 nan 8.290 nan 0.000 0.442 33 L N 5.738 127.050 121.223 0.148 0.000 2.265 33 L HA 0.442 4.743 4.340 -0.065 0.000 0.288 33 L C -1.257 175.708 176.870 0.158 0.000 1.058 33 L CA -0.174 54.745 54.840 0.131 0.000 0.809 33 L CB 0.711 42.826 42.059 0.094 0.000 1.179 33 L HN 0.710 nan 8.230 nan 0.000 0.429 34 F N 4.354 124.292 119.950 -0.021 0.000 2.547 34 F HA 0.485 4.984 4.527 -0.048 0.000 0.316 34 F C 0.322 176.107 175.800 -0.026 0.000 1.121 34 F CA -0.766 57.211 58.000 -0.038 0.000 0.911 34 F CB 1.298 40.262 39.000 -0.059 0.000 1.179 34 F HN 0.482 nan 8.300 nan 0.000 0.443 35 R N 1.498 121.743 120.500 -0.426 0.000 2.596 35 R HA 0.613 4.914 4.340 -0.065 0.000 0.216 35 R C -0.614 175.521 176.300 -0.275 0.000 1.348 35 R CA -0.650 55.300 56.100 -0.250 0.000 1.009 35 R CB -0.263 29.923 30.300 -0.191 0.000 1.947 35 R HN 0.491 nan 8.270 nan 0.000 0.526 36 S N 2.512 118.172 115.700 -0.066 0.000 2.714 36 S HA 0.083 4.514 4.470 -0.065 0.000 0.318 36 S C -1.676 172.879 174.600 -0.074 0.000 1.219 36 S CA -0.858 57.306 58.200 -0.060 0.000 1.175 36 S CB -0.552 62.625 63.200 -0.037 0.000 0.961 36 S HN 0.439 nan 8.310 nan 0.000 0.518 37 P HA 0.129 nan 4.420 nan 0.000 0.274 37 P C -0.568 176.635 177.300 -0.163 0.000 1.237 37 P CA -0.553 62.491 63.100 -0.093 0.000 0.793 37 P CB 0.529 32.179 31.700 -0.083 0.000 0.977 38 Q N 1.548 121.263 119.800 -0.142 0.000 2.286 38 Q HA 0.197 4.498 4.340 -0.065 0.000 0.267 38 Q C 0.304 176.047 176.000 -0.429 0.000 1.028 38 Q CA 0.385 56.023 55.803 -0.274 0.000 0.901 38 Q CB 0.586 29.374 28.738 0.085 0.000 1.183 38 Q HN 0.568 nan 8.270 nan 0.000 0.392 39 E N 1.306 120.958 120.200 -0.914 0.000 2.389 39 E HA 0.278 4.588 4.350 -0.065 0.000 0.281 39 E C -1.584 174.600 176.600 -0.692 0.000 1.072 39 E CA -0.882 55.172 56.400 -0.576 0.000 0.845 39 E CB 0.658 30.189 29.700 -0.283 0.000 1.239 39 E HN 0.417 nan 8.360 nan 0.000 0.434 40 L N 3.645 124.708 121.223 -0.268 0.000 2.385 40 L HA 0.218 4.519 4.340 -0.065 0.000 0.281 40 L C 0.132 176.970 176.870 -0.053 0.000 1.106 40 L CA -0.322 54.472 54.840 -0.077 0.000 0.856 40 L CB 0.220 42.304 42.059 0.042 0.000 1.186 40 L HN 0.733 nan 8.230 nan 0.000 0.453 41 L N 4.156 125.354 121.223 -0.041 0.000 2.022 41 L HA 0.068 4.369 4.340 -0.065 0.000 0.204 41 L C 0.537 177.434 176.870 0.044 0.000 1.076 41 L CA 0.774 55.607 54.840 -0.012 0.000 0.749 41 L CB 0.003 42.047 42.059 -0.023 0.000 0.903 41 L HN 0.670 nan 8.230 nan 0.000 0.439 42 c N -2.747 115.901 118.600 0.079 0.000 3.272 42 c HA 0.587 5.118 4.570 -0.065 0.000 0.363 42 c C 0.425 174.627 174.090 0.187 0.000 1.514 42 c CA -0.887 55.511 56.329 0.115 0.000 1.185 42 c CB 0.878 43.421 42.510 0.054 0.000 1.716 42 c HN 0.508 nan 8.230 nan 0.000 0.440 43 G N -0.209 108.719 108.800 0.212 0.000 2.535 43 G HA2 0.873 4.794 3.960 -0.065 0.000 0.303 43 G HA3 0.873 4.794 3.960 -0.065 0.000 0.303 43 G C -0.608 174.418 174.900 0.211 0.000 1.237 43 G CA 0.449 45.714 45.100 0.276 0.000 0.986 43 G HN 1.724 nan 8.290 nan 0.000 0.494 44 A N -1.175 121.785 122.820 0.232 0.000 2.410 44 A HA 0.822 5.103 4.320 -0.065 0.000 0.300 44 A C -0.523 177.203 177.584 0.237 0.000 1.077 44 A CA 0.231 52.393 52.037 0.208 0.000 0.610 44 A CB 0.759 19.871 19.000 0.186 0.000 1.371 44 A HN 2.234 nan 8.150 nan 0.000 0.510 45 S N -0.338 115.498 115.700 0.228 0.000 2.541 45 S HA 0.675 5.106 4.470 -0.065 0.000 0.271 45 S C -1.197 173.538 174.600 0.225 0.000 1.133 45 S CA -0.648 57.703 58.200 0.252 0.000 0.876 45 S CB 1.533 64.866 63.200 0.221 0.000 1.105 45 S HN 1.449 nan 8.310 nan 0.000 0.470 46 L N 4.064 125.433 121.223 0.245 0.000 2.281 46 L HA 0.477 4.778 4.340 -0.065 0.000 0.285 46 L C 0.555 177.514 176.870 0.150 0.000 1.074 46 L CA -0.542 54.420 54.840 0.203 0.000 0.817 46 L CB 0.822 42.995 42.059 0.190 0.000 1.168 46 L HN 1.019 nan 8.230 nan 0.000 0.434 47 I N 1.162 121.827 120.570 0.158 0.000 4.187 47 I HA 0.226 4.357 4.170 -0.065 0.000 0.326 47 I C 0.531 176.718 176.117 0.118 0.000 1.302 47 I CA -0.035 61.325 61.300 0.101 0.000 1.196 47 I CB 0.761 38.821 38.000 0.101 0.000 1.095 47 I HN 0.558 nan 8.210 nan 0.000 0.411 48 S N 0.766 116.594 115.700 0.214 0.000 2.661 48 S HA 0.168 4.599 4.470 -0.065 0.000 0.268 48 S C 0.034 174.852 174.600 0.363 0.000 1.162 48 S CA -0.002 58.372 58.200 0.290 0.000 0.817 48 S CB 1.009 64.412 63.200 0.339 0.000 1.141 48 S HN 0.319 nan 8.310 nan 0.000 0.477 49 D N 0.284 120.915 120.400 0.385 0.000 2.310 49 D HA -0.053 4.548 4.640 -0.065 0.000 0.212 49 D C 1.092 177.468 176.300 0.126 0.000 0.965 49 D CA 0.669 54.828 54.000 0.265 0.000 0.879 49 D CB -0.160 40.638 40.800 -0.002 0.000 0.921 49 D HN 0.569 nan 8.370 nan 0.000 0.510 50 R N -1.775 118.781 120.500 0.094 0.000 2.531 50 R HA 0.181 4.482 4.340 -0.065 0.000 0.316 50 R C -0.499 175.606 176.300 -0.324 0.000 0.955 50 R CA -0.294 55.723 56.100 -0.139 0.000 1.120 50 R CB 0.560 30.695 30.300 -0.274 0.000 1.361 50 R HN 0.066 nan 8.270 nan 0.000 0.534 51 W N 0.711 122.071 121.300 0.100 0.000 2.702 51 W HA 0.500 5.121 4.660 -0.065 0.000 0.331 51 W C -0.560 176.022 176.519 0.105 0.000 1.049 51 W CA -0.699 56.701 57.345 0.092 0.000 1.230 51 W CB 1.817 31.313 29.460 0.060 0.000 1.408 51 W HN -0.370 nan 8.180 nan 0.000 0.492 52 V N 4.593 124.723 119.914 0.361 0.000 2.540 52 V HA 0.435 4.515 4.120 -0.065 0.000 0.302 52 V C -0.954 175.312 176.094 0.286 0.000 1.035 52 V CA -1.063 61.400 62.300 0.271 0.000 0.873 52 V CB 1.659 33.601 31.823 0.198 0.000 0.992 52 V HN 0.354 nan 8.190 nan 0.000 0.428 53 L N 4.489 125.858 121.223 0.243 0.000 2.296 53 L HA 0.850 5.150 4.340 -0.065 0.000 0.286 53 L C -0.035 176.955 176.870 0.200 0.000 1.023 53 L CA 0.924 55.902 54.840 0.229 0.000 0.812 53 L CB 1.726 43.906 42.059 0.201 0.000 1.223 53 L HN 0.837 nan 8.230 nan 0.000 0.421 54 T N 3.083 117.749 114.554 0.186 0.000 2.778 54 T HA 0.824 5.134 4.350 -0.065 0.000 0.293 54 T C -1.167 173.589 174.700 0.093 0.000 1.144 54 T CA -0.106 62.073 62.100 0.132 0.000 1.010 54 T CB 1.338 70.268 68.868 0.104 0.000 1.325 54 T HN 0.837 nan 8.240 nan 0.000 0.515 55 A N 0.788 123.619 122.820 0.018 0.000 2.331 55 A HA 0.694 4.975 4.320 -0.065 0.000 0.283 55 A C 1.489 178.974 177.584 -0.165 0.000 1.142 55 A CA 0.242 52.250 52.037 -0.048 0.000 0.812 55 A CB 0.193 19.147 19.000 -0.077 0.000 1.074 55 A HN 1.155 nan 8.150 nan 0.000 0.497 56 A N 1.383 124.050 122.820 -0.256 0.000 1.933 56 A HA -0.172 4.108 4.320 -0.065 0.000 0.218 56 A C 1.794 179.161 177.584 -0.363 0.000 1.175 56 A CA 1.793 53.556 52.037 -0.456 0.000 0.628 56 A CB -0.997 17.367 19.000 -1.060 0.000 0.814 56 A HN 1.112 nan 8.150 nan 0.000 0.444 57 H N -1.597 117.351 119.070 -0.202 0.000 2.561 57 H HA -0.066 4.451 4.556 -0.065 0.000 0.278 57 H C 1.699 177.050 175.328 0.038 0.000 1.014 57 H CA 1.315 57.396 56.048 0.056 0.000 1.211 57 H CB -0.731 29.140 29.762 0.182 0.000 1.365 57 H HN 0.434 nan 8.280 nan 0.000 0.594 58 c N 1.128 119.498 118.600 -0.383 0.000 2.450 58 c HA 0.186 4.717 4.570 -0.065 0.000 0.279 58 c C 1.615 175.660 174.090 -0.076 0.000 1.335 58 c CA -0.138 56.056 56.329 -0.225 0.000 1.749 58 c CB -0.559 41.836 42.510 -0.192 0.000 1.963 58 c HN 0.356 nan 8.230 nan 0.000 0.501 59 L N 0.269 121.453 121.223 -0.065 0.000 2.376 59 L HA 0.453 4.754 4.340 -0.065 0.000 0.267 59 L C 0.634 177.493 176.870 -0.019 0.000 1.035 59 L CA -0.175 54.647 54.840 -0.031 0.000 0.800 59 L CB 0.738 42.783 42.059 -0.023 0.000 1.290 59 L HN 0.123 nan 8.230 nan 0.000 0.462 60 T N -3.594 110.940 114.554 -0.034 0.000 2.944 60 T HA 0.192 4.503 4.350 -0.065 0.000 0.284 60 T C 0.853 175.532 174.700 -0.035 0.000 1.010 60 T CA -0.752 61.325 62.100 -0.038 0.000 1.025 60 T CB 1.438 70.282 68.868 -0.039 0.000 1.079 60 T HN 0.665 nan 8.240 nan 0.000 0.516 61 E N 1.531 121.705 120.200 -0.043 0.000 2.209 61 E HA -0.228 4.083 4.350 -0.065 0.000 0.196 61 E C 1.372 177.957 176.600 -0.026 0.000 0.993 61 E CA 1.335 57.713 56.400 -0.037 0.000 0.819 61 E CB -0.841 28.826 29.700 -0.054 0.000 0.745 61 E HN 0.791 nan 8.360 nan 0.000 0.477 62 N N 0.904 119.588 118.700 -0.028 0.000 2.381 62 N HA -0.092 4.608 4.740 -0.065 0.000 0.182 62 N C 0.847 176.347 175.510 -0.016 0.000 1.025 62 N CA 0.884 53.921 53.050 -0.021 0.000 0.888 62 N CB 0.028 38.501 38.487 -0.023 0.000 0.965 62 N HN 0.161 nan 8.380 nan 0.000 0.438 63 D N 0.580 120.968 120.400 -0.020 0.000 2.224 63 D HA 0.053 4.654 4.640 -0.065 0.000 0.205 63 D C 0.741 177.032 176.300 -0.015 0.000 0.965 63 D CA 0.793 54.780 54.000 -0.022 0.000 0.852 63 D CB 0.428 41.210 40.800 -0.030 0.000 0.947 63 D HN 0.229 nan 8.370 nan 0.000 0.494 64 L N -0.392 120.831 121.223 0.000 0.000 2.279 64 L HA 0.534 4.835 4.340 -0.065 0.000 0.262 64 L C -0.902 175.998 176.870 0.051 0.000 1.019 64 L CA -1.068 53.787 54.840 0.024 0.000 0.823 64 L CB 1.851 43.922 42.059 0.021 0.000 1.358 64 L HN -0.222 nan 8.230 nan 0.000 0.432 65 L N 0.674 121.955 121.223 0.097 0.000 2.434 65 L HA 0.640 4.941 4.340 -0.065 0.000 0.260 65 L C -0.814 176.125 176.870 0.116 0.000 0.983 65 L CA -0.558 54.344 54.840 0.104 0.000 0.820 65 L CB 2.418 44.562 42.059 0.142 0.000 1.361 65 L HN 0.310 nan 8.230 nan 0.000 0.410 66 V N 1.066 121.027 119.914 0.079 0.000 2.435 66 V HA 0.732 4.812 4.120 -0.065 0.000 0.290 66 V C -0.507 175.615 176.094 0.047 0.000 1.030 66 V CA -0.606 61.741 62.300 0.079 0.000 0.881 66 V CB 1.591 33.462 31.823 0.080 0.000 0.983 66 V HN 0.750 nan 8.190 nan 0.000 0.445 67 R N 5.857 126.372 120.500 0.026 0.000 2.337 67 R HA 0.703 5.004 4.340 -0.065 0.000 0.319 67 R C -0.950 175.363 176.300 0.023 0.000 0.954 67 R CA -0.506 55.576 56.100 -0.029 0.000 0.840 67 R CB 1.786 31.988 30.300 -0.162 0.000 1.164 67 R HN 0.795 nan 8.270 nan 0.000 0.472 68 I N 0.637 121.237 120.570 0.049 0.000 2.493 68 I HA 0.443 4.573 4.170 -0.065 0.000 0.298 68 I C 1.010 177.175 176.117 0.080 0.000 0.998 68 I CA -0.666 60.691 61.300 0.095 0.000 1.137 68 I CB 1.959 40.031 38.000 0.119 0.000 1.310 68 I HN 0.886 nan 8.210 nan 0.000 0.445 69 G N 3.626 112.491 108.800 0.109 0.000 2.132 69 G HA2 -0.212 3.709 3.960 -0.065 0.000 0.228 69 G HA3 -0.212 3.709 3.960 -0.065 0.000 0.228 69 G C 0.051 174.988 174.900 0.062 0.000 1.000 69 G CA -0.382 44.779 45.100 0.103 0.000 0.693 69 G HN 0.634 nan 8.290 nan 0.000 0.515 70 K N -1.220 119.252 120.400 0.120 0.000 2.126 70 K HA 0.584 4.864 4.320 -0.065 0.000 0.257 70 K C 0.740 177.544 176.600 0.340 0.000 1.007 70 K CA -0.244 56.124 56.287 0.135 0.000 0.928 70 K CB 1.172 33.675 32.500 0.005 0.000 1.013 70 K HN 0.336 nan 8.250 nan 0.000 0.473 71 H N -0.473 118.703 119.070 0.178 0.000 2.089 71 H HA 0.117 4.621 4.556 -0.087 0.000 0.206 71 H C -0.005 175.511 175.328 0.313 0.000 0.872 71 H CA 0.217 56.380 56.048 0.192 0.000 0.979 71 H CB 0.517 30.292 29.762 0.023 0.000 1.266 71 H HN 0.455 nan 8.280 nan 0.000 0.389 72 S N 0.890 116.677 115.700 0.143 0.000 2.545 72 S HA 0.161 4.592 4.470 -0.065 0.000 0.275 72 S C 1.399 175.974 174.600 -0.042 0.000 1.299 72 S CA -0.387 57.841 58.200 0.047 0.000 1.048 72 S CB 0.949 64.160 63.200 0.017 0.000 0.938 72 S HN 0.537 nan 8.310 nan 0.000 0.496 73 R N 2.265 122.731 120.500 -0.057 0.000 2.061 73 R HA -0.082 4.219 4.340 -0.065 0.000 0.230 73 R C 1.950 178.091 176.300 -0.264 0.000 1.140 73 R CA 2.289 58.183 56.100 -0.343 0.000 0.940 73 R CB -0.906 29.365 30.300 -0.047 0.000 0.839 73 R HN 0.834 nan 8.270 nan 0.000 0.429 74 T N -2.007 112.483 114.554 -0.107 0.000 3.040 74 T HA 0.188 4.499 4.350 -0.065 0.000 0.252 74 T C 0.691 175.356 174.700 -0.059 0.000 1.064 74 T CA -0.271 61.795 62.100 -0.056 0.000 1.110 74 T CB 0.022 68.890 68.868 0.001 0.000 0.921 74 T HN 0.018 nan 8.240 nan 0.000 0.480 75 R N 1.533 121.997 120.500 -0.060 0.000 2.489 75 R HA 0.407 4.708 4.340 -0.065 0.000 0.287 75 R C -0.100 176.160 176.300 -0.067 0.000 1.053 75 R CA -0.491 55.584 56.100 -0.043 0.000 1.036 75 R CB -0.175 30.100 30.300 -0.042 0.000 0.966 75 R HN 0.452 nan 8.270 nan 0.000 0.432 76 Y N 1.734 121.962 120.300 -0.121 0.000 2.455 76 Y HA 0.215 4.742 4.550 -0.038 0.000 0.398 76 Y C 1.191 177.029 175.900 -0.104 0.000 1.386 76 Y CA 0.026 58.044 58.100 -0.137 0.000 1.816 76 Y CB 0.566 38.955 38.460 -0.118 0.000 1.740 76 Y HN 0.489 nan 8.280 nan 0.000 0.612 77 R N -1.069 119.038 120.500 -0.656 0.000 3.749 77 R HA 0.195 4.495 4.340 -0.065 0.000 0.142 77 R C 0.150 176.305 176.300 -0.241 0.000 0.750 77 R CA 0.293 56.147 56.100 -0.411 0.000 1.004 77 R CB 0.179 30.438 30.300 -0.069 0.000 1.509 77 R HN 0.580 nan 8.270 nan 0.000 0.494 78 N N 0.923 119.519 118.700 -0.173 0.000 2.328 78 N HA 0.119 4.820 4.740 -0.065 0.000 0.247 78 N C 0.634 176.078 175.510 -0.110 0.000 1.165 78 N CA 0.180 53.174 53.050 -0.093 0.000 0.873 78 N CB 1.458 39.920 38.487 -0.042 0.000 1.125 78 N HN 0.374 nan 8.380 nan 0.000 0.513 79 I N -0.776 119.672 120.570 -0.204 0.000 3.518 79 I HA 0.188 4.319 4.170 -0.065 0.000 0.260 79 I C 0.412 176.440 176.117 -0.148 0.000 1.148 79 I CA -0.067 61.098 61.300 -0.225 0.000 1.440 79 I CB 0.348 38.068 38.000 -0.466 0.000 1.485 79 I HN -0.076 nan 8.210 nan 0.000 0.456 80 E N 2.586 122.661 120.200 -0.208 0.000 2.374 80 E HA 0.267 4.578 4.350 -0.065 0.000 0.260 80 E C -1.008 175.554 176.600 -0.063 0.000 1.101 80 E CA -0.583 55.738 56.400 -0.132 0.000 0.907 80 E CB 0.785 30.372 29.700 -0.189 0.000 1.014 80 E HN 0.255 nan 8.360 nan 0.000 0.427 81 K N 2.039 122.439 120.400 0.000 0.000 2.426 81 K HA 0.426 4.707 4.320 -0.065 0.000 0.254 81 K C -0.843 175.779 176.600 0.038 0.000 0.936 81 K CA -0.437 55.872 56.287 0.037 0.000 0.801 81 K CB 1.689 34.225 32.500 0.059 0.000 1.139 81 K HN 0.451 nan 8.250 nan 0.000 0.424 82 I N 1.997 122.595 120.570 0.046 0.000 2.392 82 I HA 0.299 4.430 4.170 -0.065 0.000 0.295 82 I C -0.274 175.862 176.117 0.031 0.000 0.985 82 I CA -0.522 60.797 61.300 0.032 0.000 1.221 82 I CB 1.815 39.832 38.000 0.028 0.000 1.366 82 I HN 0.520 nan 8.210 nan 0.000 0.467 83 S N 6.459 122.177 115.700 0.031 0.000 2.542 83 S HA 0.643 5.074 4.470 -0.065 0.000 0.293 83 S C -0.425 174.187 174.600 0.020 0.000 1.089 83 S CA -0.975 57.239 58.200 0.023 0.000 0.961 83 S CB 2.101 65.316 63.200 0.024 0.000 1.062 83 S HN 0.445 nan 8.310 nan 0.000 0.483 84 M N 2.145 121.749 119.600 0.006 0.000 2.342 84 M HA 0.434 4.875 4.480 -0.065 0.000 0.332 84 M C -0.891 175.401 176.300 -0.013 0.000 1.166 84 M CA -0.449 54.851 55.300 0.000 0.000 1.086 84 M CB 0.442 33.038 32.600 -0.007 0.000 1.541 84 M HN 0.431 nan 8.290 nan 0.000 0.462 85 L N 1.253 122.467 121.223 -0.015 0.000 2.334 85 L HA 0.245 4.545 4.340 -0.065 0.000 0.277 85 L C 1.172 178.011 176.870 -0.052 0.000 1.075 85 L CA -0.090 54.731 54.840 -0.033 0.000 0.804 85 L CB 1.157 43.205 42.059 -0.018 0.000 1.174 85 L HN 0.822 nan 8.230 nan 0.000 0.438 86 E N 2.384 122.539 120.200 -0.075 0.000 2.057 86 E HA 0.022 4.333 4.350 -0.065 0.000 0.190 86 E C 0.171 176.710 176.600 -0.101 0.000 0.969 86 E CA 0.546 56.898 56.400 -0.081 0.000 0.812 86 E CB 0.616 30.262 29.700 -0.091 0.000 0.777 86 E HN 0.516 nan 8.360 nan 0.000 0.455 87 K N -0.123 120.199 120.400 -0.129 0.000 2.562 87 K HA 0.382 4.663 4.320 -0.065 0.000 0.267 87 K C -1.812 174.632 176.600 -0.260 0.000 0.938 87 K CA -0.511 55.633 56.287 -0.239 0.000 0.840 87 K CB 1.448 33.729 32.500 -0.364 0.000 1.390 87 K HN -0.004 nan 8.250 nan 0.000 0.428 88 I N 3.962 124.333 120.570 -0.332 0.000 2.404 88 I HA 0.352 4.483 4.170 -0.065 0.000 0.293 88 I C -1.185 174.730 176.117 -0.336 0.000 0.992 88 I CA -0.946 60.248 61.300 -0.177 0.000 1.149 88 I CB 1.191 39.149 38.000 -0.070 0.000 1.315 88 I HN 0.582 nan 8.210 nan 0.000 0.446 89 Y N 6.313 126.714 120.300 0.169 0.000 2.328 89 Y HA 0.477 4.988 4.550 -0.066 0.000 0.333 89 Y C 0.059 176.177 175.900 0.363 0.000 0.958 89 Y CA -0.860 57.386 58.100 0.245 0.000 1.167 89 Y CB 1.159 39.778 38.460 0.265 0.000 1.151 89 Y HN 0.222 nan 8.280 nan 0.000 0.470 90 I N 3.115 123.910 120.570 0.375 0.000 2.428 90 I HA 0.130 4.261 4.170 -0.065 0.000 0.296 90 I C 0.549 176.759 176.117 0.156 0.000 0.985 90 I CA -0.740 60.701 61.300 0.235 0.000 1.260 90 I CB 1.068 39.163 38.000 0.159 0.000 1.389 90 I HN 0.666 nan 8.210 nan 0.000 0.484 91 H N 8.205 127.079 119.070 -0.327 0.000 3.070 91 H HA 0.034 4.550 4.556 -0.066 0.000 0.313 91 H C -1.595 173.634 175.328 -0.166 0.000 0.997 91 H CA -0.757 54.855 56.048 -0.727 0.000 1.438 91 H CB 1.341 30.572 29.762 -0.885 0.000 1.455 91 H HN 0.306 nan 8.280 nan 0.000 0.575 92 P HA -0.093 nan 4.420 nan 0.000 0.222 92 P C 0.508 177.908 177.300 0.167 0.000 1.147 92 P CA 1.254 64.364 63.100 0.017 0.000 0.790 92 P CB 0.231 31.909 31.700 -0.037 0.000 0.780 93 R N -1.549 119.205 120.500 0.424 0.000 2.633 93 R HA 0.141 4.441 4.340 -0.065 0.000 0.348 93 R C 0.066 176.444 176.300 0.129 0.000 1.100 93 R CA -0.704 55.532 56.100 0.226 0.000 1.068 93 R CB -0.365 30.031 30.300 0.161 0.000 1.351 93 R HN 0.139 nan 8.270 nan 0.000 0.575 94 Y N 1.771 122.118 120.300 0.079 0.000 2.632 94 Y HA 0.017 4.528 4.550 -0.064 0.000 0.329 94 Y C -0.099 175.811 175.900 0.016 0.000 1.174 94 Y CA -0.835 57.283 58.100 0.031 0.000 1.469 94 Y CB 0.196 38.723 38.460 0.112 0.000 1.242 94 Y HN -0.093 nan 8.280 nan 0.000 0.540 95 N N 8.464 127.008 118.700 -0.259 0.000 2.949 95 N HA 0.061 4.762 4.740 -0.065 0.000 0.243 95 N C -0.532 174.644 175.510 -0.556 0.000 1.113 95 N CA -0.691 52.088 53.050 -0.452 0.000 0.980 95 N CB -0.242 38.081 38.487 -0.273 0.000 1.256 95 N HN 0.748 nan 8.380 nan 0.000 0.508 96 W N 3.321 124.145 121.300 -0.795 0.000 1.830 96 W HA 0.214 4.835 4.660 -0.065 0.000 0.461 96 W C 0.834 177.166 176.519 -0.311 0.000 0.613 96 W CA -0.650 56.340 57.345 -0.591 0.000 2.422 96 W CB -0.727 28.364 29.460 -0.614 0.000 1.059 96 W HN 0.504 nan 8.180 nan 0.000 0.479 97 E N 3.149 123.156 120.200 -0.322 0.000 2.241 97 E HA -0.365 3.945 4.350 -0.065 0.000 0.244 97 E C 1.224 177.649 176.600 -0.292 0.000 1.070 97 E CA 3.130 59.372 56.400 -0.263 0.000 0.998 97 E CB -0.195 29.361 29.700 -0.239 0.000 0.879 97 E HN 0.436 nan 8.360 nan 0.000 0.501 98 N N -0.652 117.869 118.700 -0.298 0.000 2.197 98 N HA 0.076 4.777 4.740 -0.065 0.000 0.228 98 N C 0.225 175.516 175.510 -0.365 0.000 1.212 98 N CA 0.171 52.975 53.050 -0.410 0.000 0.883 98 N CB 0.252 38.541 38.487 -0.330 0.000 1.107 98 N HN 0.399 nan 8.380 nan 0.000 0.519 99 L N -0.256 120.851 121.223 -0.194 0.000 3.898 99 L HA -0.230 4.070 4.340 -0.065 0.000 0.407 99 L C -0.647 176.314 176.870 0.152 0.000 1.207 99 L CA 0.511 55.381 54.840 0.051 0.000 0.931 99 L CB -1.793 40.303 42.059 0.061 0.000 2.014 99 L HN 0.231 nan 8.230 nan 0.000 0.858 100 D N 1.734 122.157 120.400 0.037 0.000 2.450 100 D HA 0.211 4.811 4.640 -0.065 0.000 0.247 100 D C 0.866 177.215 176.300 0.080 0.000 1.162 100 D CA 0.494 54.522 54.000 0.047 0.000 0.879 100 D CB 0.410 41.188 40.800 -0.036 0.000 1.163 100 D HN 0.228 nan 8.370 nan 0.000 0.472 101 R N 1.819 122.344 120.500 0.042 0.000 3.322 101 R HA -0.198 4.103 4.340 -0.065 0.000 0.266 101 R C -0.881 175.443 176.300 0.041 0.000 1.072 101 R CA 0.342 56.396 56.100 -0.077 0.000 0.715 101 R CB -2.035 28.027 30.300 -0.396 0.000 1.199 101 R HN 0.463 nan 8.270 nan 0.000 0.421 102 D N 1.545 122.022 120.400 0.127 0.000 2.470 102 D HA 0.431 5.032 4.640 -0.065 0.000 0.226 102 D C -0.047 176.256 176.300 0.005 0.000 1.196 102 D CA 0.139 54.178 54.000 0.066 0.000 0.979 102 D CB 0.220 41.170 40.800 0.250 0.000 1.059 102 D HN 0.408 nan 8.370 nan 0.000 0.515 103 I N 1.135 121.650 120.570 -0.092 0.000 2.908 103 I HA 0.680 4.811 4.170 -0.065 0.000 0.300 103 I C -1.999 174.139 176.117 0.035 0.000 1.385 103 I CA -0.607 60.711 61.300 0.031 0.000 1.004 103 I CB 1.751 39.819 38.000 0.113 0.000 1.309 103 I HN 0.329 nan 8.210 nan 0.000 0.449 104 A N 6.282 129.238 122.820 0.226 0.000 2.604 104 A HA 0.763 5.044 4.320 -0.065 0.000 0.295 104 A C -2.246 175.613 177.584 0.458 0.000 1.067 104 A CA -0.517 51.743 52.037 0.371 0.000 0.683 104 A CB 1.705 20.813 19.000 0.180 0.000 1.281 104 A HN 0.612 nan 8.150 nan 0.000 0.407 105 L N 1.476 123.031 121.223 0.554 0.000 2.329 105 L HA 0.670 4.971 4.340 -0.065 0.000 0.279 105 L C -0.439 176.764 176.870 0.554 0.000 1.014 105 L CA -0.312 54.816 54.840 0.479 0.000 0.814 105 L CB 1.867 44.083 42.059 0.263 0.000 1.257 105 L HN 0.768 nan 8.230 nan 0.000 0.424 106 M N 3.204 123.086 119.600 0.470 0.000 2.383 106 M HA 0.402 4.843 4.480 -0.065 0.000 0.325 106 M C -0.786 175.604 176.300 0.150 0.000 1.092 106 M CA -0.748 54.726 55.300 0.290 0.000 0.961 106 M CB 2.258 34.960 32.600 0.170 0.000 1.672 106 M HN 0.221 nan 8.290 nan 0.000 0.438 107 K N 3.900 124.258 120.400 -0.071 0.000 2.316 107 K HA 0.529 4.810 4.320 -0.065 0.000 0.267 107 K C -1.352 175.088 176.600 -0.267 0.000 1.025 107 K CA -0.234 55.761 56.287 -0.487 0.000 0.896 107 K CB 0.578 32.824 32.500 -0.424 0.000 1.124 107 K HN 0.709 nan 8.250 nan 0.000 0.451 108 L N 5.081 126.147 121.223 -0.261 0.000 2.426 108 L HA 0.138 4.439 4.340 -0.065 0.000 0.271 108 L C 1.363 178.151 176.870 -0.136 0.000 1.169 108 L CA -0.198 54.561 54.840 -0.135 0.000 0.836 108 L CB 0.651 42.657 42.059 -0.090 0.000 1.112 108 L HN 0.777 nan 8.230 nan 0.000 0.465 109 K N 1.143 121.493 120.400 -0.083 0.000 2.103 109 K HA -0.080 4.201 4.320 -0.065 0.000 0.207 109 K C 0.262 176.825 176.600 -0.061 0.000 1.048 109 K CA 1.354 57.601 56.287 -0.067 0.000 0.930 109 K CB 0.145 32.619 32.500 -0.044 0.000 0.716 109 K HN 0.353 nan 8.250 nan 0.000 0.444 110 K N -0.134 120.233 120.400 -0.054 0.000 2.477 110 K HA 0.344 4.625 4.320 -0.065 0.000 0.255 110 K C -2.844 173.728 176.600 -0.046 0.000 0.952 110 K CA -2.375 53.884 56.287 -0.046 0.000 0.826 110 K CB 1.849 34.331 32.500 -0.029 0.000 1.331 110 K HN -0.263 nan 8.250 nan 0.000 0.437 111 P HA 0.096 nan 4.420 nan 0.000 0.271 111 P C -0.301 176.980 177.300 -0.031 0.000 1.218 111 P CA -0.543 62.532 63.100 -0.042 0.000 0.780 111 P CB 0.469 32.135 31.700 -0.057 0.000 0.901 112 V N -0.985 118.928 119.914 -0.002 0.000 2.834 112 V HA 0.841 4.921 4.120 -0.065 0.000 0.313 112 V C 0.059 176.112 176.094 -0.068 0.000 1.060 112 V CA -1.353 60.960 62.300 0.022 0.000 0.989 112 V CB 0.989 32.879 31.823 0.112 0.000 1.041 112 V HN 0.647 nan 8.190 nan 0.000 0.459 113 A N 2.243 125.040 122.820 -0.038 0.000 2.306 113 A HA 0.823 5.104 4.320 -0.065 0.000 0.314 113 A C -0.490 177.144 177.584 0.083 0.000 1.164 113 A CA -0.435 51.531 52.037 -0.118 0.000 0.822 113 A CB 0.231 19.198 19.000 -0.055 0.000 1.130 113 A HN 0.638 nan 8.150 nan 0.000 0.496 114 F N 1.135 121.123 119.950 0.063 0.000 2.378 114 F HA 0.616 5.102 4.527 -0.069 0.000 0.319 114 F C 1.281 177.123 175.800 0.070 0.000 1.155 114 F CA -0.129 57.924 58.000 0.089 0.000 1.157 114 F CB 0.933 40.013 39.000 0.133 0.000 1.252 114 F HN 0.781 nan 8.300 nan 0.000 0.550 115 S N -0.795 115.076 115.700 0.285 0.000 2.800 115 S HA 0.314 4.745 4.470 -0.065 0.000 0.293 115 S C 0.034 174.611 174.600 -0.038 0.000 1.209 115 S CA -0.657 57.606 58.200 0.106 0.000 0.884 115 S CB 0.977 64.257 63.200 0.134 0.000 1.244 115 S HN 0.348 nan 8.310 nan 0.000 0.540 116 D N -0.054 120.181 120.400 -0.274 0.000 2.219 116 D HA 0.085 4.685 4.640 -0.065 0.000 0.205 116 D C 0.970 176.904 176.300 -0.609 0.000 0.970 116 D CA 1.506 55.172 54.000 -0.557 0.000 0.851 116 D CB -0.249 39.997 40.800 -0.923 0.000 0.943 116 D HN 0.583 nan 8.370 nan 0.000 0.488 117 Y N -0.518 119.762 120.300 -0.033 0.000 2.481 117 Y HA 0.342 4.876 4.550 -0.027 0.000 0.258 117 Y C 0.843 176.722 175.900 -0.035 0.000 1.103 117 Y CA -0.154 57.913 58.100 -0.055 0.000 1.287 117 Y CB 0.676 39.112 38.460 -0.040 0.000 1.108 117 Y HN -0.193 nan 8.280 nan 0.000 0.529 118 I N 0.527 121.172 120.570 0.126 0.000 2.410 118 I HA 0.376 4.507 4.170 -0.065 0.000 0.286 118 I C -1.206 174.958 176.117 0.080 0.000 1.009 118 I CA -0.533 60.844 61.300 0.129 0.000 1.111 118 I CB 1.493 39.623 38.000 0.216 0.000 1.262 118 I HN 0.044 nan 8.210 nan 0.000 0.443 119 H N 7.067 126.025 119.070 -0.186 0.000 3.123 119 H HA 0.388 4.904 4.556 -0.067 0.000 0.346 119 H C -2.955 172.265 175.328 -0.179 0.000 1.138 119 H CA -1.083 54.724 56.048 -0.401 0.000 1.273 119 H CB 2.869 32.508 29.762 -0.205 0.000 1.926 119 H HN 0.210 nan 8.280 nan 0.000 0.524 120 P HA 0.124 nan 4.420 nan 0.000 0.275 120 P C -0.654 176.603 177.300 -0.073 0.000 1.228 120 P CA -0.340 62.599 63.100 -0.268 0.000 0.786 120 P CB 1.292 32.778 31.700 -0.357 0.000 0.927 121 V N 3.011 122.865 119.914 -0.100 0.000 2.743 121 V HA 0.239 4.319 4.120 -0.065 0.000 0.301 121 V C -0.222 175.689 176.094 -0.306 0.000 1.057 121 V CA -0.465 61.549 62.300 -0.476 0.000 1.006 121 V CB 1.142 32.340 31.823 -1.040 0.000 1.024 121 V HN 0.670 nan 8.190 nan 0.000 0.473 122 C N 5.834 124.906 119.300 -0.380 0.000 2.536 122 C HA 0.459 4.880 4.460 -0.065 0.000 0.396 122 C C 0.247 175.173 174.990 -0.107 0.000 1.279 122 C CA -0.837 57.995 59.018 -0.311 0.000 2.148 122 C CB -0.126 27.163 27.740 -0.753 0.000 2.584 122 C HN 0.711 nan 8.230 nan 0.000 0.579 123 L N 5.495 126.740 121.223 0.036 0.000 2.312 123 L HA 0.372 4.673 4.340 -0.065 0.000 0.281 123 L C -1.738 175.325 176.870 0.321 0.000 1.070 123 L CA -1.257 53.676 54.840 0.155 0.000 0.805 123 L CB 0.959 43.083 42.059 0.109 0.000 1.174 123 L HN 0.470 nan 8.230 nan 0.000 0.434 124 P HA 0.092 nan 4.420 nan 0.000 0.274 124 P C -1.476 175.933 177.300 0.182 0.000 1.231 124 P CA -0.385 62.840 63.100 0.209 0.000 0.790 124 P CB 0.858 32.608 31.700 0.084 0.000 0.951 125 D N 1.209 121.587 120.400 -0.036 0.000 2.326 125 D HA 0.194 4.795 4.640 -0.065 0.000 0.248 125 D C 0.948 176.991 176.300 -0.429 0.000 1.001 125 D CA -0.877 53.094 54.000 -0.049 0.000 0.961 125 D CB 1.809 42.588 40.800 -0.034 0.000 1.183 125 D HN 0.228 nan 8.370 nan 0.000 0.502 126 R N 0.015 120.263 120.500 -0.420 0.000 2.103 126 R HA -0.220 4.080 4.340 -0.065 0.000 0.242 126 R C 1.542 177.545 176.300 -0.495 0.000 1.142 126 R CA 2.174 57.862 56.100 -0.687 0.000 0.960 126 R CB 0.023 30.222 30.300 -0.167 0.000 0.858 126 R HN 0.499 nan 8.270 nan 0.000 0.439 127 E N -0.753 119.264 120.200 -0.305 0.000 2.158 127 E HA -0.010 4.301 4.350 -0.065 0.000 0.191 127 E C 0.302 176.732 176.600 -0.284 0.000 0.982 127 E CA 0.809 57.066 56.400 -0.238 0.000 0.823 127 E CB 0.009 29.616 29.700 -0.156 0.000 0.766 127 E HN 0.084 nan 8.360 nan 0.000 0.468 128 T N 1.941 116.279 114.554 -0.360 0.000 2.793 128 T HA 0.157 4.468 4.350 -0.065 0.000 0.289 128 T C 0.895 175.360 174.700 -0.393 0.000 0.956 128 T CA 0.480 62.318 62.100 -0.438 0.000 1.177 128 T CB 0.121 68.544 68.868 -0.742 0.000 0.897 128 T HN 0.230 nan 8.240 nan 0.000 0.533 129 L N 1.495 122.636 121.223 -0.136 0.000 2.072 129 L HA -0.151 4.149 4.340 -0.065 0.000 0.487 129 L C 0.729 177.480 176.870 -0.197 0.000 0.716 129 L CA 0.437 55.243 54.840 -0.056 0.000 3.179 129 L CB -0.976 41.047 42.059 -0.060 0.000 0.702 129 L HN 0.510 nan 8.230 nan 0.000 0.758 130 L N 3.074 124.121 121.223 -0.294 0.000 2.400 130 L HA 0.092 4.393 4.340 -0.065 0.000 0.262 130 L C 0.173 176.790 176.870 -0.422 0.000 1.309 130 L CA 0.874 55.477 54.840 -0.396 0.000 1.186 130 L CB -0.133 41.664 42.059 -0.435 0.000 1.375 130 L HN 0.270 nan 8.230 nan 0.000 0.433 131 Q N 1.562 121.026 119.800 -0.559 0.000 2.323 131 Q HA 0.474 4.775 4.340 -0.065 0.000 0.271 131 Q C -0.244 175.475 176.000 -0.468 0.000 1.048 131 Q CA -0.722 54.689 55.803 -0.652 0.000 0.792 131 Q CB 2.754 30.762 28.738 -1.216 0.000 1.280 131 Q HN 0.567 nan 8.270 nan 0.000 0.441 132 A N 1.107 123.761 122.820 -0.277 0.000 2.567 132 A HA 0.395 4.676 4.320 -0.065 0.000 0.240 132 A C 1.199 178.751 177.584 -0.052 0.000 1.053 132 A CA 1.382 53.332 52.037 -0.144 0.000 0.755 132 A CB -0.467 18.464 19.000 -0.114 0.000 0.978 132 A HN 1.078 nan 8.150 nan 0.000 0.507 133 G N 0.839 109.661 108.800 0.037 0.000 2.284 133 G HA2 -0.193 3.728 3.960 -0.065 0.000 0.216 133 G HA3 -0.193 3.728 3.960 -0.065 0.000 0.216 133 G C 0.017 175.065 174.900 0.247 0.000 1.009 133 G CA 0.116 45.299 45.100 0.138 0.000 0.625 133 G HN 0.750 nan 8.290 nan 0.000 0.501 134 Y N 2.502 122.770 120.300 -0.053 0.000 2.377 134 Y HA 0.539 5.050 4.550 -0.066 0.000 0.330 134 Y C 1.132 177.017 175.900 -0.024 0.000 1.108 134 Y CA -0.667 57.404 58.100 -0.049 0.000 1.308 134 Y CB 0.658 39.076 38.460 -0.071 0.000 1.216 134 Y HN 0.119 nan 8.280 nan 0.000 0.518 135 K N 2.145 122.590 120.400 0.076 0.000 2.143 135 K HA 0.641 4.922 4.320 -0.065 0.000 0.272 135 K C 0.397 176.987 176.600 -0.016 0.000 1.001 135 K CA -0.528 55.776 56.287 0.028 0.000 0.915 135 K CB 1.355 33.850 32.500 -0.009 0.000 1.047 135 K HN 0.850 nan 8.250 nan 0.000 0.458 136 G N 1.217 109.935 108.800 -0.136 0.000 3.013 136 G HA2 0.622 4.543 3.960 -0.065 0.000 0.278 136 G HA3 0.622 4.543 3.960 -0.065 0.000 0.278 136 G C -1.367 173.130 174.900 -0.673 0.000 1.353 136 G CA -0.638 44.068 45.100 -0.656 0.000 1.043 136 G HN 0.507 nan 8.290 nan 0.000 0.523 137 R N -1.056 118.965 120.500 -0.798 0.000 2.621 137 R HA 0.624 4.925 4.340 -0.065 0.000 0.284 137 R C -1.591 174.519 176.300 -0.317 0.000 0.998 137 R CA -0.395 55.493 56.100 -0.352 0.000 0.895 137 R CB 2.211 32.461 30.300 -0.083 0.000 1.195 137 R HN 0.427 nan 8.270 nan 0.000 0.450 138 V N 2.567 122.414 119.914 -0.111 0.000 2.680 138 V HA 0.674 4.755 4.120 -0.065 0.000 0.309 138 V C -0.441 175.659 176.094 0.010 0.000 1.052 138 V CA -0.671 61.655 62.300 0.044 0.000 0.908 138 V CB 1.976 33.923 31.823 0.206 0.000 1.001 138 V HN 0.999 nan 8.190 nan 0.000 0.431 139 T N -0.042 114.516 114.554 0.007 0.000 2.903 139 T HA 0.962 5.272 4.350 -0.065 0.000 0.299 139 T C -0.251 174.373 174.700 -0.126 0.000 1.093 139 T CA -0.264 61.773 62.100 -0.106 0.000 1.002 139 T CB 2.136 70.896 68.868 -0.180 0.000 1.127 139 T HN 1.550 nan 8.240 nan 0.000 0.488 140 G N -0.307 108.334 108.800 -0.265 0.000 2.356 140 G HA2 0.423 4.344 3.960 -0.065 0.000 0.294 140 G HA3 0.423 4.344 3.960 -0.065 0.000 0.294 140 G C -1.194 173.526 174.900 -0.299 0.000 1.423 140 G CA -0.839 44.123 45.100 -0.230 0.000 0.806 140 G HN 0.680 nan 8.290 nan 0.000 0.527 141 W N 1.007 122.328 121.300 0.034 0.000 3.123 141 W HA 0.361 4.979 4.660 -0.070 0.000 0.383 141 W C 1.143 177.683 176.519 0.035 0.000 1.102 141 W CA -0.157 57.200 57.345 0.021 0.000 1.865 141 W CB 0.835 30.308 29.460 0.022 0.000 1.111 141 W HN 0.818 nan 8.180 nan 0.000 0.621 142 G N 1.546 110.476 108.800 0.217 0.000 2.683 142 G HA2 -0.047 3.874 3.960 -0.065 0.000 0.260 142 G HA3 -0.047 3.874 3.960 -0.065 0.000 0.260 142 G C 0.285 175.256 174.900 0.119 0.000 1.238 142 G CA -0.395 44.800 45.100 0.159 0.000 0.934 142 G HN -0.086 nan 8.290 nan 0.000 0.534 143 N N -0.667 118.092 118.700 0.097 0.000 2.407 143 N HA 0.003 4.704 4.740 -0.065 0.000 0.250 143 N C 1.416 176.965 175.510 0.065 0.000 1.236 143 N CA -0.079 53.017 53.050 0.076 0.000 0.879 143 N CB 1.101 39.627 38.487 0.066 0.000 1.088 143 N HN 0.345 nan 8.380 nan 0.000 0.450 144 L N 0.532 121.788 121.223 0.055 0.000 2.375 144 L HA 0.079 4.380 4.340 -0.065 0.000 0.215 144 L C 0.616 177.511 176.870 0.041 0.000 1.108 144 L CA 0.925 55.792 54.840 0.045 0.000 0.830 144 L CB -0.054 42.029 42.059 0.039 0.000 0.959 144 L HN 0.339 nan 8.230 nan 0.000 0.457 145 K N -0.103 120.321 120.400 0.041 0.000 2.482 145 K HA 0.308 4.589 4.320 -0.065 0.000 0.257 145 K C -0.676 175.947 176.600 0.039 0.000 0.969 145 K CA -0.738 55.571 56.287 0.036 0.000 0.842 145 K CB 2.344 34.862 32.500 0.030 0.000 1.359 145 K HN -0.153 nan 8.250 nan 0.000 0.441 151 Q N 1.375 121.206 119.800 0.051 0.000 2.377 151 Q HA 0.552 4.853 4.340 -0.065 0.000 0.271 151 Q C -2.797 173.243 176.000 0.067 0.000 1.077 151 Q CA -1.881 53.964 55.803 0.070 0.000 0.820 151 Q CB 3.054 31.835 28.738 0.073 0.000 1.347 151 Q HN 0.291 nan 8.270 nan 0.000 0.444 152 P HA 0.120 nan 4.420 nan 0.000 0.281 152 P C -0.002 177.350 177.300 0.087 0.000 1.281 152 P CA -0.453 62.688 63.100 0.069 0.000 0.811 152 P CB 1.081 32.816 31.700 0.057 0.000 1.154 153 S N -1.483 114.253 115.700 0.059 0.000 2.503 153 S HA 0.198 4.629 4.470 -0.065 0.000 0.215 153 S C 0.761 175.394 174.600 0.054 0.000 1.003 153 S CA 0.006 58.238 58.200 0.055 0.000 0.910 153 S CB -0.051 63.169 63.200 0.034 0.000 0.790 153 S HN 0.269 nan 8.310 nan 0.000 0.514 154 V N 1.698 121.622 119.914 0.016 0.000 2.962 154 V HA 0.473 4.554 4.120 -0.065 0.000 0.313 154 V C -0.628 175.359 176.094 -0.177 0.000 1.099 154 V CA -1.250 60.960 62.300 -0.151 0.000 0.971 154 V CB 2.112 33.793 31.823 -0.236 0.000 1.028 154 V HN 0.453 nan 8.190 nan 0.000 0.430 155 L N 4.375 125.355 121.223 -0.405 0.000 2.578 155 L HA 0.126 4.427 4.340 -0.065 0.000 0.279 155 L C 0.123 176.755 176.870 -0.397 0.000 1.227 155 L CA 1.074 55.473 54.840 -0.735 0.000 0.900 155 L CB 0.214 41.802 42.059 -0.784 0.000 1.144 155 L HN 0.630 nan 8.230 nan 0.000 0.496 156 Q N 4.042 123.633 119.800 -0.349 0.000 2.248 156 Q HA 0.710 5.011 4.340 -0.065 0.000 0.263 156 Q C -1.080 174.822 176.000 -0.164 0.000 1.007 156 Q CA -0.731 54.965 55.803 -0.178 0.000 0.877 156 Q CB 2.273 30.952 28.738 -0.098 0.000 1.315 156 Q HN 0.537 nan 8.270 nan 0.000 0.454 157 V N 0.248 120.107 119.914 -0.093 0.000 2.971 157 V HA 0.705 4.786 4.120 -0.065 0.000 0.309 157 V C -0.904 175.181 176.094 -0.015 0.000 1.130 157 V CA -0.831 61.429 62.300 -0.068 0.000 0.964 157 V CB 2.470 34.244 31.823 -0.082 0.000 1.029 157 V HN 0.518 nan 8.190 nan 0.000 0.427 158 V N 2.617 122.534 119.914 0.005 0.000 3.000 158 V HA 0.594 4.675 4.120 -0.065 0.000 0.300 158 V C -1.596 174.519 176.094 0.035 0.000 1.251 158 V CA -0.527 61.802 62.300 0.049 0.000 0.972 158 V CB 2.710 34.583 31.823 0.084 0.000 1.065 158 V HN 0.974 nan 8.190 nan 0.000 0.431 159 N N 5.738 124.474 118.700 0.061 0.000 2.421 159 N HA 0.764 5.465 4.740 -0.065 0.000 0.285 159 N C -1.177 174.357 175.510 0.040 0.000 1.027 159 N CA -0.224 52.840 53.050 0.023 0.000 0.918 159 N CB 2.018 40.536 38.487 0.052 0.000 1.152 159 N HN 0.593 nan 8.380 nan 0.000 0.485 160 L N 2.058 123.259 121.223 -0.037 0.000 2.445 160 L HA 0.536 4.837 4.340 -0.065 0.000 0.262 160 L C -2.479 174.343 176.870 -0.081 0.000 0.974 160 L CA -1.946 52.812 54.840 -0.137 0.000 0.822 160 L CB 3.242 45.330 42.059 0.048 0.000 1.339 160 L HN 0.270 nan 8.230 nan 0.000 0.409 161 P HA 0.210 nan 4.420 nan 0.000 0.278 161 P C -0.709 176.582 177.300 -0.016 0.000 1.238 161 P CA -0.335 62.708 63.100 -0.096 0.000 0.794 161 P CB 0.901 32.499 31.700 -0.170 0.000 0.955 162 I N 2.511 123.095 120.570 0.023 0.000 2.556 162 I HA 0.089 4.219 4.170 -0.065 0.000 0.284 162 I C 0.602 176.659 176.117 -0.101 0.000 1.114 162 I CA -0.193 61.075 61.300 -0.053 0.000 1.418 162 I CB 0.597 38.514 38.000 -0.138 0.000 1.394 162 I HN 0.070 nan 8.210 nan 0.000 0.552 163 V N 6.031 125.854 119.914 -0.151 0.000 2.612 163 V HA 0.174 4.255 4.120 -0.065 0.000 0.301 163 V C 0.108 176.083 176.094 -0.197 0.000 1.046 163 V CA -0.924 61.241 62.300 -0.225 0.000 0.946 163 V CB 1.721 33.273 31.823 -0.451 0.000 1.003 163 V HN 0.645 nan 8.190 nan 0.000 0.459 164 E N 2.159 122.259 120.200 -0.166 0.000 2.465 164 E HA 0.050 4.361 4.350 -0.065 0.000 0.260 164 E C 1.085 177.617 176.600 -0.112 0.000 0.980 164 E CA 0.194 56.523 56.400 -0.119 0.000 0.927 164 E CB 0.160 29.809 29.700 -0.086 0.000 0.934 164 E HN 0.508 nan 8.360 nan 0.000 0.459 165 R N 4.496 124.958 120.500 -0.064 0.000 2.140 165 R HA -0.186 4.115 4.340 -0.065 0.000 0.250 165 R C -0.866 175.437 176.300 0.006 0.000 1.150 165 R CA 1.892 57.984 56.100 -0.014 0.000 0.966 165 R CB -0.826 29.480 30.300 0.010 0.000 0.869 165 R HN 0.493 nan 8.270 nan 0.000 0.445 166 P HA -0.086 nan 4.420 nan 0.000 0.215 166 P C 1.352 178.661 177.300 0.014 0.000 1.157 166 P CA 1.094 64.201 63.100 0.012 0.000 0.859 166 P CB -0.064 31.638 31.700 0.003 0.000 0.786 167 V N -0.126 119.769 119.914 -0.032 0.000 2.392 167 V HA -0.289 3.792 4.120 -0.065 0.000 0.249 167 V C 2.692 178.756 176.094 -0.051 0.000 1.059 167 V CA 1.997 64.265 62.300 -0.054 0.000 1.051 167 V CB -1.825 29.915 31.823 -0.139 0.000 0.658 167 V HN 0.170 nan 8.190 nan 0.000 0.455 168 c N -0.346 118.200 118.600 -0.090 0.000 2.432 168 c HA -0.175 4.355 4.570 -0.065 0.000 0.277 168 c C 2.810 177.069 174.090 0.281 0.000 1.249 168 c CA 1.314 57.659 56.329 0.027 0.000 1.725 168 c CB -0.910 41.586 42.510 -0.024 0.000 2.028 168 c HN 0.541 nan 8.230 nan 0.000 0.477 169 K N 0.476 120.991 120.400 0.192 0.000 2.097 169 K HA -0.152 4.128 4.320 -0.065 0.000 0.206 169 K C 1.238 177.927 176.600 0.149 0.000 1.049 169 K CA 1.599 57.990 56.287 0.173 0.000 0.933 169 K CB -0.165 32.402 32.500 0.111 0.000 0.717 169 K HN 0.407 nan 8.250 nan 0.000 0.442 170 D N -0.745 119.734 120.400 0.132 0.000 2.363 170 D HA -0.064 4.537 4.640 -0.065 0.000 0.220 170 D C 1.564 177.959 176.300 0.159 0.000 0.994 170 D CA 0.739 54.812 54.000 0.121 0.000 0.890 170 D CB 0.250 41.107 40.800 0.095 0.000 0.906 170 D HN 0.218 nan 8.370 nan 0.000 0.530 171 S N -1.878 113.960 115.700 0.230 0.000 2.524 171 S HA 0.069 4.499 4.470 -0.065 0.000 0.216 171 S C 0.996 175.736 174.600 0.233 0.000 0.987 171 S CA -0.067 58.301 58.200 0.279 0.000 0.909 171 S CB 0.518 64.011 63.200 0.488 0.000 0.781 171 S HN 0.073 nan 8.310 nan 0.000 0.521 172 T N -0.007 114.672 114.554 0.208 0.000 2.887 172 T HA 0.512 4.823 4.350 -0.065 0.000 0.292 172 T C 0.053 174.805 174.700 0.087 0.000 1.087 172 T CA -0.872 61.321 62.100 0.156 0.000 1.009 172 T CB 1.989 70.970 68.868 0.187 0.000 1.203 172 T HN 0.129 nan 8.240 nan 0.000 0.518 173 R N 1.130 121.654 120.500 0.040 0.000 2.308 173 R HA 0.406 4.706 4.340 -0.065 0.000 0.202 173 R C 0.401 176.674 176.300 -0.045 0.000 0.898 173 R CA -0.067 56.033 56.100 0.000 0.000 1.046 173 R CB 0.124 30.416 30.300 -0.013 0.000 1.026 173 R HN 0.595 nan 8.270 nan 0.000 0.512 174 I N 1.762 122.286 120.570 -0.076 0.000 2.575 174 I HA 0.041 4.172 4.170 -0.065 0.000 0.285 174 I C 0.606 176.653 176.117 -0.116 0.000 1.085 174 I CA -0.135 61.051 61.300 -0.190 0.000 1.403 174 I CB 0.846 38.570 38.000 -0.460 0.000 1.409 174 I HN -0.000 nan 8.210 nan 0.000 0.557 175 R N 6.749 127.165 120.500 -0.140 0.000 2.291 175 R HA 0.212 4.513 4.340 -0.065 0.000 0.333 175 R C -0.693 175.588 176.300 -0.032 0.000 1.082 175 R CA -0.601 55.456 56.100 -0.071 0.000 0.948 175 R CB 0.166 30.415 30.300 -0.084 0.000 1.009 175 R HN 0.415 nan 8.270 nan 0.000 0.460 176 I N 4.024 124.626 120.570 0.053 0.000 2.519 176 I HA 0.108 4.239 4.170 -0.065 0.000 0.287 176 I C 1.144 177.333 176.117 0.120 0.000 1.047 176 I CA 0.125 61.516 61.300 0.152 0.000 1.381 176 I CB 1.137 39.271 38.000 0.224 0.000 1.417 176 I HN 0.668 nan 8.210 nan 0.000 0.540 177 T N 0.382 115.023 114.554 0.145 0.000 2.858 177 T HA 0.381 4.691 4.350 -0.065 0.000 0.285 177 T C 0.519 175.289 174.700 0.116 0.000 1.052 177 T CA -0.649 61.507 62.100 0.094 0.000 1.009 177 T CB 1.791 70.693 68.868 0.056 0.000 1.241 177 T HN 0.428 nan 8.240 nan 0.000 0.542 178 D N 0.492 120.929 120.400 0.062 0.000 2.310 178 D HA -0.017 4.583 4.640 -0.065 0.000 0.212 178 D C 1.098 177.413 176.300 0.026 0.000 0.965 178 D CA 0.649 54.669 54.000 0.033 0.000 0.879 178 D CB -0.141 40.646 40.800 -0.021 0.000 0.921 178 D HN 0.466 nan 8.370 nan 0.000 0.510 179 N N 0.090 118.826 118.700 0.061 0.000 2.434 179 N HA 0.061 4.762 4.740 -0.065 0.000 0.196 179 N C 0.218 175.865 175.510 0.228 0.000 1.183 179 N CA 0.303 53.412 53.050 0.099 0.000 0.849 179 N CB 0.347 38.862 38.487 0.046 0.000 0.992 179 N HN 0.317 nan 8.380 nan 0.000 0.460 180 M N -0.272 119.492 119.600 0.273 0.000 2.667 180 M HA 0.524 4.965 4.480 -0.065 0.000 0.286 180 M C -1.238 175.285 176.300 0.373 0.000 1.270 180 M CA -1.125 54.355 55.300 0.299 0.000 0.826 180 M CB 2.584 35.395 32.600 0.352 0.000 1.743 180 M HN -0.053 nan 8.290 nan 0.000 0.460 181 F N -0.166 119.850 119.950 0.109 0.000 2.654 181 F HA 0.825 5.312 4.527 -0.066 0.000 0.308 181 F C -1.289 174.333 175.800 -0.296 0.000 1.108 181 F CA -1.553 56.403 58.000 -0.073 0.000 0.957 181 F CB 0.742 39.675 39.000 -0.111 0.000 1.309 181 F HN 0.922 nan 8.300 nan 0.000 0.446 182 c N 2.441 120.818 118.600 -0.373 0.000 2.454 182 c HA 1.026 5.557 4.570 -0.065 0.000 0.336 182 c C -0.402 173.523 174.090 -0.275 0.000 1.189 182 c CA 0.113 55.976 56.329 -0.776 0.000 1.877 182 c CB 0.528 42.120 42.510 -1.530 0.000 2.348 182 c HN 1.606 nan 8.230 nan 0.000 0.508 183 A N 2.295 125.034 122.820 -0.135 0.000 2.455 183 A HA 0.724 5.004 4.320 -0.065 0.000 0.300 183 A C -1.349 176.326 177.584 0.153 0.000 1.040 183 A CA -0.471 51.569 52.037 0.005 0.000 0.697 183 A CB 0.598 19.581 19.000 -0.030 0.000 1.265 183 A HN 0.894 nan 8.150 nan 0.000 0.407 184 Y N 1.101 121.525 120.300 0.206 0.000 2.379 184 Y HA 0.241 4.751 4.550 -0.066 0.000 0.337 184 Y C 1.466 177.492 175.900 0.210 0.000 1.238 184 Y CA 0.384 58.588 58.100 0.174 0.000 1.405 184 Y CB 0.993 39.512 38.460 0.099 0.000 1.310 184 Y HN 0.728 nan 8.280 nan 0.000 0.569 185 K N 1.156 121.783 120.400 0.378 0.000 2.393 185 K HA 0.072 4.353 4.320 -0.065 0.000 0.193 185 K C -0.147 176.555 176.600 0.169 0.000 1.026 185 K CA -0.039 56.423 56.287 0.292 0.000 1.064 185 K CB 0.101 32.764 32.500 0.272 0.000 0.833 185 K HN 0.577 nan 8.250 nan 0.000 0.521 186 K N 1.599 121.797 120.400 -0.336 0.000 2.734 186 K HA -0.276 4.004 4.320 -0.065 0.000 0.553 186 K C -0.157 176.146 176.600 -0.496 0.000 2.461 186 K CA 1.221 57.171 56.287 -0.561 0.000 1.892 186 K CB -0.247 31.585 32.500 -1.114 0.000 1.781 186 K HN 0.366 nan 8.250 nan 0.000 0.604 187 R N -0.487 119.848 120.500 -0.274 0.000 2.885 187 R HA 0.841 5.142 4.340 -0.065 0.000 0.260 187 R C -0.250 176.141 176.300 0.152 0.000 1.107 187 R CA -0.819 55.285 56.100 0.007 0.000 0.978 187 R CB 2.043 32.351 30.300 0.013 0.000 1.227 187 R HN 0.912 nan 8.270 nan 0.000 0.473 188 G N 0.123 109.037 108.800 0.190 0.000 2.321 188 G HA2 0.320 4.241 3.960 -0.065 0.000 0.339 188 G HA3 0.320 4.241 3.960 -0.065 0.000 0.339 188 G C -2.128 172.876 174.900 0.175 0.000 1.518 188 G CA -0.201 45.006 45.100 0.178 0.000 0.994 188 G HN 0.783 nan 8.290 nan 0.000 0.668 189 D N -1.055 119.429 120.400 0.141 0.000 2.755 189 D HA 0.718 5.318 4.640 -0.065 0.000 0.277 189 D C 0.254 176.631 176.300 0.129 0.000 1.261 189 D CA 0.649 54.733 54.000 0.140 0.000 0.759 189 D CB 1.254 42.114 40.800 0.099 0.000 1.279 189 D HN 1.271 nan 8.370 nan 0.000 0.420 190 A N -0.065 122.839 122.820 0.140 0.000 2.259 190 A HA 0.776 5.056 4.320 -0.065 0.000 0.278 190 A C 0.070 177.706 177.584 0.086 0.000 1.107 190 A CA -0.014 52.096 52.037 0.121 0.000 0.828 190 A CB 0.664 19.749 19.000 0.141 0.000 1.111 190 A HN 0.761 nan 8.150 nan 0.000 0.498 191 c N -1.541 117.112 118.600 0.088 0.000 3.293 191 c HA 0.489 5.020 4.570 -0.065 0.000 0.362 191 c C -0.354 173.793 174.090 0.095 0.000 1.539 191 c CA -0.557 55.820 56.329 0.081 0.000 1.201 191 c CB 0.635 43.188 42.510 0.073 0.000 1.770 191 c HN 0.974 nan 8.230 nan 0.000 0.440 192 E N 0.007 120.262 120.200 0.091 0.000 2.452 192 E HA 0.361 4.672 4.350 -0.065 0.000 0.261 192 E C 1.029 177.696 176.600 0.112 0.000 0.987 192 E CA 1.650 58.112 56.400 0.103 0.000 0.926 192 E CB 0.493 30.245 29.700 0.086 0.000 0.934 192 E HN 1.388 nan 8.360 nan 0.000 0.452 193 G N 4.393 113.269 108.800 0.128 0.000 2.234 193 G HA2 -0.234 3.687 3.960 -0.065 0.000 0.235 193 G HA3 -0.234 3.687 3.960 -0.065 0.000 0.235 193 G C 0.644 175.647 174.900 0.172 0.000 0.997 193 G CA 0.311 45.496 45.100 0.142 0.000 0.623 193 G HN 0.629 nan 8.290 nan 0.000 0.514 194 D N 1.029 121.523 120.400 0.158 0.000 2.305 194 D HA 0.175 4.776 4.640 -0.065 0.000 0.206 194 D C 1.521 177.919 176.300 0.163 0.000 0.974 194 D CA 0.809 54.904 54.000 0.159 0.000 0.871 194 D CB -0.024 40.856 40.800 0.135 0.000 0.947 194 D HN 0.379 nan 8.370 nan 0.000 0.516 195 S N -0.552 115.247 115.700 0.165 0.000 2.554 195 S HA 0.238 4.669 4.470 -0.065 0.000 0.290 195 S C 1.597 176.259 174.600 0.103 0.000 1.309 195 S CA 0.949 59.244 58.200 0.159 0.000 1.047 195 S CB 0.741 64.042 63.200 0.168 0.000 0.828 195 S HN 0.490 nan 8.310 nan 0.000 0.509 196 G N 1.767 110.624 108.800 0.094 0.000 2.234 196 G HA2 -0.211 3.710 3.960 -0.065 0.000 0.260 196 G HA3 -0.211 3.710 3.960 -0.065 0.000 0.260 196 G C 0.472 175.469 174.900 0.162 0.000 0.987 196 G CA 0.131 45.289 45.100 0.096 0.000 0.625 196 G HN 1.160 nan 8.290 nan 0.000 0.532 197 G N 0.698 109.608 108.800 0.184 0.000 2.667 197 G HA2 0.537 4.458 3.960 -0.065 0.000 0.250 197 G HA3 0.537 4.458 3.960 -0.065 0.000 0.250 197 G C -2.156 172.886 174.900 0.238 0.000 1.212 197 G CA -0.068 45.155 45.100 0.205 0.000 0.874 197 G HN 0.403 nan 8.290 nan 0.000 0.561 198 P HA 0.338 nan 4.420 nan 0.000 0.299 198 P C -1.531 175.926 177.300 0.261 0.000 1.323 198 P CA -0.672 62.574 63.100 0.244 0.000 0.896 198 P CB 1.784 33.605 31.700 0.201 0.000 1.081 199 F N 5.135 125.159 119.950 0.123 0.000 2.361 199 F HA 0.416 4.904 4.527 -0.065 0.000 0.364 199 F C -0.585 175.268 175.800 0.089 0.000 1.117 199 F CA -0.684 57.342 58.000 0.043 0.000 1.071 199 F CB 0.736 39.633 39.000 -0.172 0.000 1.188 199 F HN 0.152 nan 8.300 nan 0.000 0.464 200 V N 4.910 124.764 119.914 -0.100 0.000 2.864 200 V HA 0.713 4.794 4.120 -0.065 0.000 0.314 200 V C -0.759 175.381 176.094 0.077 0.000 1.073 200 V CA -0.930 61.417 62.300 0.078 0.000 0.956 200 V CB 2.040 33.954 31.823 0.150 0.000 1.023 200 V HN 0.821 nan 8.190 nan 0.000 0.435 201 M N 2.938 122.646 119.600 0.180 0.000 2.591 201 M HA 0.563 5.004 4.480 -0.065 0.000 0.306 201 M C -0.822 175.439 176.300 -0.065 0.000 1.190 201 M CA -0.653 54.683 55.300 0.060 0.000 0.889 201 M CB 2.700 35.321 32.600 0.036 0.000 1.728 201 M HN 0.812 nan 8.290 nan 0.000 0.458 202 K N 1.148 121.283 120.400 -0.441 0.000 2.263 202 K HA 0.364 4.645 4.320 -0.065 0.000 0.272 202 K C 0.161 176.549 176.600 -0.352 0.000 1.033 202 K CA -0.220 55.589 56.287 -0.795 0.000 0.884 202 K CB 1.581 33.274 32.500 -1.345 0.000 1.107 202 K HN 0.742 nan 8.250 nan 0.000 0.460 203 S N 3.777 119.377 115.700 -0.166 0.000 2.110 203 S HA -0.157 4.274 4.470 -0.065 0.000 0.152 203 S C 0.828 175.349 174.600 -0.131 0.000 1.404 203 S CA 1.209 59.359 58.200 -0.083 0.000 2.390 203 S CB -0.468 62.778 63.200 0.077 0.000 0.276 203 S HN 1.040 nan 8.310 nan 0.000 0.349 204 N N 0.737 119.436 118.700 -0.002 0.000 2.231 204 N HA -0.417 4.283 4.740 -0.065 0.000 0.232 204 N C 0.368 175.876 175.510 -0.003 0.000 1.357 204 N CA 1.473 54.532 53.050 0.015 0.000 0.795 204 N CB -1.632 36.889 38.487 0.057 0.000 1.266 204 N HN 0.848 nan 8.380 nan 0.000 0.616 205 N N -1.225 117.448 118.700 -0.045 0.000 2.850 205 N HA -0.213 4.488 4.740 -0.065 0.000 0.249 205 N C -0.922 174.516 175.510 -0.120 0.000 1.060 205 N CA 1.346 54.340 53.050 -0.095 0.000 0.825 205 N CB -0.651 37.806 38.487 -0.051 0.000 1.132 205 N HN 0.572 nan 8.380 nan 0.000 0.564 206 R N -0.654 119.794 120.500 -0.087 0.000 2.598 206 R HA 0.426 4.727 4.340 -0.065 0.000 0.279 206 R C -0.704 175.465 176.300 -0.218 0.000 0.984 206 R CA -0.468 55.558 56.100 -0.122 0.000 0.999 206 R CB 0.595 30.784 30.300 -0.186 0.000 1.114 206 R HN 0.135 nan 8.270 nan 0.000 0.493 207 W N 1.729 122.904 121.300 -0.209 0.000 2.338 207 W HA 0.297 4.921 4.660 -0.059 0.000 0.307 207 W C -0.604 175.624 176.519 -0.485 0.000 1.167 207 W CA -0.049 57.154 57.345 -0.237 0.000 1.208 207 W CB 0.595 29.925 29.460 -0.217 0.000 1.228 207 W HN 0.394 nan 8.180 nan 0.000 0.499 208 Y N 1.330 121.626 120.300 -0.006 0.000 2.429 208 Y HA 0.236 4.748 4.550 -0.064 0.000 0.342 208 Y C 0.164 176.032 175.900 -0.053 0.000 1.004 208 Y CA -1.345 56.717 58.100 -0.063 0.000 1.075 208 Y CB 1.859 40.293 38.460 -0.044 0.000 1.214 208 Y HN 0.303 nan 8.280 nan 0.000 0.455 209 Q N 3.430 123.268 119.800 0.063 0.000 2.337 209 Q HA 0.207 4.508 4.340 -0.065 0.000 0.255 209 Q C 0.053 176.164 176.000 0.186 0.000 0.997 209 Q CA -0.404 55.444 55.803 0.077 0.000 0.925 209 Q CB 0.651 29.399 28.738 0.016 0.000 1.212 209 Q HN 0.763 nan 8.270 nan 0.000 0.436 210 M N 2.010 121.759 119.600 0.249 0.000 2.325 210 M HA 0.260 4.701 4.480 -0.065 0.000 0.265 210 M C 0.867 177.370 176.300 0.339 0.000 1.094 210 M CA 0.805 56.246 55.300 0.234 0.000 1.161 210 M CB -0.480 32.231 32.600 0.185 0.000 1.358 210 M HN 0.590 nan 8.290 nan 0.000 0.446 211 G N 0.054 109.126 108.800 0.452 0.000 2.798 211 G HA2 0.758 4.679 3.960 -0.065 0.000 0.286 211 G HA3 0.758 4.679 3.960 -0.065 0.000 0.286 211 G C -1.355 173.742 174.900 0.327 0.000 1.389 211 G CA -0.608 44.712 45.100 0.368 0.000 0.894 211 G HN 0.160 nan 8.290 nan 0.000 0.488 212 I N 0.426 121.171 120.570 0.292 0.000 2.533 212 I HA 0.242 4.373 4.170 -0.065 0.000 0.290 212 I C -0.149 176.133 176.117 0.275 0.000 1.056 212 I CA -1.051 60.417 61.300 0.280 0.000 1.057 212 I CB 2.397 40.520 38.000 0.205 0.000 1.240 212 I HN 0.154 nan 8.210 nan 0.000 0.423 213 V N 4.540 124.621 119.914 0.280 0.000 2.539 213 V HA -0.050 4.030 4.120 -0.065 0.000 0.300 213 V C 0.891 177.006 176.094 0.035 0.000 1.019 213 V CA 0.703 63.032 62.300 0.048 0.000 1.160 213 V CB 0.638 32.546 31.823 0.142 0.000 0.901 213 V HN 0.986 nan 8.190 nan 0.000 0.481 214 S N 4.882 120.505 115.700 -0.128 0.000 3.066 214 S HA 0.339 4.769 4.470 -0.065 0.000 0.235 214 S C -0.013 174.717 174.600 0.216 0.000 0.995 214 S CA 0.051 58.331 58.200 0.133 0.000 0.835 214 S CB 0.538 63.843 63.200 0.175 0.000 0.814 214 S HN 0.910 nan 8.310 nan 0.000 0.594 215 W N -0.201 121.049 121.300 -0.084 0.000 3.066 215 W HA 0.618 5.238 4.660 -0.066 0.000 0.330 215 W C -0.745 175.765 176.519 -0.014 0.000 1.253 215 W CA -0.645 56.648 57.345 -0.086 0.000 1.187 215 W CB 0.411 29.796 29.460 -0.126 0.000 1.434 215 W HN 0.557 nan 8.180 nan 0.000 0.572 216 G N 0.721 109.695 108.800 0.289 0.000 2.556 216 G HA2 0.410 4.331 3.960 -0.065 0.000 0.294 216 G HA3 0.410 4.331 3.960 -0.065 0.000 0.294 216 G C -1.847 173.193 174.900 0.232 0.000 1.516 216 G CA -0.886 44.326 45.100 0.187 0.000 0.824 216 G HN 0.515 nan 8.290 nan 0.000 0.535 220 c N 1.081 119.706 118.600 0.043 0.000 3.114 220 c HA 0.786 5.317 4.570 -0.065 0.000 0.215 220 c C 0.112 174.222 174.090 0.034 0.000 1.759 220 c CA -0.671 55.684 56.329 0.043 0.000 1.455 220 c CB -1.582 40.958 42.510 0.050 0.000 2.528 220 c HN 0.555 nan 8.230 nan 0.000 0.511 221 R N 0.379 120.870 120.500 -0.015 0.000 3.513 221 R HA 0.113 4.414 4.340 -0.065 0.000 0.243 221 R C -2.110 174.148 176.300 -0.070 0.000 1.033 221 R CA -0.481 55.604 56.100 -0.025 0.000 1.083 221 R CB 0.879 31.173 30.300 -0.010 0.000 1.246 221 R HN 0.284 nan 8.270 nan 0.000 0.526 222 D N 0.374 120.743 120.400 -0.051 0.000 2.455 222 D HA 0.288 4.889 4.640 -0.065 0.000 0.241 222 D C 1.379 177.622 176.300 -0.095 0.000 1.138 222 D CA 1.936 55.897 54.000 -0.065 0.000 0.877 222 D CB 0.504 41.290 40.800 -0.024 0.000 1.187 222 D HN 0.755 nan 8.370 nan 0.000 0.451 223 G N 0.903 109.610 108.800 -0.155 0.000 2.168 223 G HA2 -0.278 3.643 3.960 -0.065 0.000 0.263 223 G HA3 -0.278 3.643 3.960 -0.065 0.000 0.263 223 G C 0.212 174.965 174.900 -0.246 0.000 0.977 223 G CA 0.270 45.288 45.100 -0.137 0.000 0.659 223 G HN 0.368 nan 8.290 nan 0.000 0.533 224 K N -0.656 119.502 120.400 -0.404 0.000 2.281 224 K HA 0.786 5.067 4.320 -0.065 0.000 0.242 224 K C -0.699 175.507 176.600 -0.657 0.000 0.971 224 K CA -0.802 55.304 56.287 -0.302 0.000 0.834 224 K CB 1.462 33.926 32.500 -0.060 0.000 1.181 224 K HN 0.210 nan 8.250 nan 0.000 0.435 225 Y N -1.431 118.920 120.300 0.086 0.000 2.545 225 Y HA 0.494 5.004 4.550 -0.066 0.000 0.348 225 Y C 0.849 176.692 175.900 -0.095 0.000 1.002 225 Y CA -1.190 56.884 58.100 -0.043 0.000 1.039 225 Y CB 1.982 40.331 38.460 -0.186 0.000 1.271 225 Y HN 0.669 nan 8.280 nan 0.000 0.467 226 G N 1.019 109.803 108.800 -0.027 0.000 2.444 226 G HA2 0.494 4.415 3.960 -0.065 0.000 0.268 226 G HA3 0.494 4.415 3.960 -0.065 0.000 0.268 226 G C -1.517 173.003 174.900 -0.634 0.000 1.203 226 G CA -0.190 44.775 45.100 -0.225 0.000 0.835 226 G HN 0.328 nan 8.290 nan 0.000 0.543 227 F N -0.034 119.318 119.950 -0.996 0.000 2.480 227 F HA 0.593 5.080 4.527 -0.066 0.000 0.329 227 F C -0.481 174.577 175.800 -1.237 0.000 1.091 227 F CA -0.456 56.864 58.000 -1.133 0.000 0.972 227 F CB 2.178 40.083 39.000 -1.825 0.000 1.150 227 F HN 0.326 nan 8.300 nan 0.000 0.467 228 Y N -0.343 119.580 120.300 -0.628 0.000 2.477 228 Y HA 0.417 4.927 4.550 -0.067 0.000 0.347 228 Y C -0.012 175.645 175.900 -0.405 0.000 0.981 228 Y CA -1.409 56.317 58.100 -0.623 0.000 1.033 228 Y CB 1.765 39.444 38.460 -1.302 0.000 1.245 228 Y HN 0.408 nan 8.280 nan 0.000 0.455 229 T N 2.435 117.002 114.554 0.022 0.000 2.834 229 T HA -0.018 4.293 4.350 -0.065 0.000 0.298 229 T C -0.258 174.594 174.700 0.252 0.000 0.966 229 T CA -0.202 61.990 62.100 0.153 0.000 1.141 229 T CB -0.107 68.862 68.868 0.169 0.000 0.905 229 T HN 0.482 nan 8.240 nan 0.000 0.535 230 H N 4.171 123.388 119.070 0.244 0.000 3.089 230 H HA 0.156 4.673 4.556 -0.065 0.000 0.262 230 H C 0.897 176.375 175.328 0.250 0.000 1.160 230 H CA -0.411 55.848 56.048 0.352 0.000 1.482 230 H CB 0.223 30.163 29.762 0.297 0.000 1.511 230 H HN 0.399 nan 8.280 nan 0.000 0.483 231 V N 6.335 126.472 119.914 0.372 0.000 2.295 231 V HA -0.272 3.809 4.120 -0.065 0.000 0.246 231 V C 2.226 178.516 176.094 0.326 0.000 1.049 231 V CA 1.773 64.260 62.300 0.312 0.000 1.024 231 V CB -0.912 31.068 31.823 0.261 0.000 0.648 231 V HN 0.627 nan 8.190 nan 0.000 0.447 232 F N 1.350 121.475 119.950 0.292 0.000 2.091 232 F HA -0.207 4.280 4.527 -0.066 0.000 0.299 232 F C 2.596 178.533 175.800 0.230 0.000 1.103 232 F CA 1.824 59.971 58.000 0.244 0.000 1.228 232 F CB -0.382 38.742 39.000 0.207 0.000 0.984 232 F HN -0.058 nan 8.300 nan 0.000 0.477 233 R N 0.072 120.635 120.500 0.104 0.000 2.159 233 R HA -0.108 4.193 4.340 -0.065 0.000 0.237 233 R C 1.743 177.977 176.300 -0.111 0.000 1.131 233 R CA 1.478 57.479 56.100 -0.165 0.000 0.982 233 R CB -0.442 29.732 30.300 -0.209 0.000 0.868 233 R HN 0.384 nan 8.270 nan 0.000 0.453 234 L N -0.200 121.040 121.223 0.028 0.000 2.667 234 L HA 0.118 4.419 4.340 -0.065 0.000 0.232 234 L C 1.978 178.950 176.870 0.169 0.000 1.138 234 L CA -0.064 54.857 54.840 0.134 0.000 0.921 234 L CB 0.051 42.221 42.059 0.184 0.000 1.180 234 L HN -0.013 nan 8.230 nan 0.000 0.487 235 K N 0.814 121.210 120.400 -0.007 0.000 2.103 235 K HA -0.210 4.071 4.320 -0.065 0.000 0.207 235 K C 1.776 178.360 176.600 -0.027 0.000 1.048 235 K CA 1.361 57.631 56.287 -0.028 0.000 0.930 235 K CB 0.260 32.692 32.500 -0.114 0.000 0.716 235 K HN 0.043 nan 8.250 nan 0.000 0.444 236 K N -0.405 119.974 120.400 -0.035 0.000 2.148 236 K HA -0.154 4.127 4.320 -0.065 0.000 0.204 236 K C 1.347 177.970 176.600 0.038 0.000 1.050 236 K CA 1.046 57.326 56.287 -0.013 0.000 0.942 236 K CB -0.497 31.994 32.500 -0.015 0.000 0.724 236 K HN 0.360 nan 8.250 nan 0.000 0.446 237 W N 1.035 122.323 121.300 -0.019 0.000 2.409 237 W HA -0.007 4.613 4.660 -0.067 0.000 0.299 237 W C 1.413 177.906 176.519 -0.043 0.000 1.203 237 W CA 1.049 58.396 57.345 0.004 0.000 1.298 237 W CB -0.187 29.349 29.460 0.127 0.000 1.127 237 W HN -0.064 nan 8.180 nan 0.000 0.528 238 I N 1.205 121.656 120.570 -0.198 0.000 2.090 238 I HA -0.417 3.714 4.170 -0.065 0.000 0.236 238 I C 2.836 178.665 176.117 -0.479 0.000 1.064 238 I CA 2.288 63.327 61.300 -0.435 0.000 1.324 238 I CB -1.203 36.717 38.000 -0.134 0.000 1.044 238 I HN 0.149 nan 8.210 nan 0.000 0.399 239 Q N 1.661 121.292 119.800 -0.282 0.000 2.096 239 Q HA -0.315 3.986 4.340 -0.065 0.000 0.208 239 Q C 2.235 178.045 176.000 -0.317 0.000 0.993 239 Q CA 1.908 57.560 55.803 -0.252 0.000 0.862 239 Q CB -0.531 28.121 28.738 -0.142 0.000 0.915 239 Q HN 0.325 nan 8.270 nan 0.000 0.416 240 K N 1.026 121.237 120.400 -0.316 0.000 2.001 240 K HA -0.194 4.087 4.320 -0.065 0.000 0.214 240 K C 2.199 178.542 176.600 -0.428 0.000 1.050 240 K CA 2.016 58.113 56.287 -0.317 0.000 0.934 240 K CB -0.779 31.576 32.500 -0.240 0.000 0.718 240 K HN 0.350 nan 8.250 nan 0.000 0.443 241 V N 0.338 119.890 119.914 -0.603 0.000 2.358 241 V HA -0.169 3.912 4.120 -0.065 0.000 0.246 241 V C 2.405 178.207 176.094 -0.488 0.000 1.047 241 V CA 1.556 63.544 62.300 -0.521 0.000 1.035 241 V CB -0.281 31.088 31.823 -0.758 0.000 0.658 241 V HN 0.324 nan 8.190 nan 0.000 0.452 242 I N 0.536 120.697 120.570 -0.682 0.000 2.179 242 I HA -0.186 3.945 4.170 -0.065 0.000 0.242 242 I C 2.499 178.446 176.117 -0.282 0.000 1.088 242 I CA 2.176 63.088 61.300 -0.648 0.000 1.357 242 I CB -0.583 36.932 38.000 -0.807 0.000 1.051 242 I HN 0.343 nan 8.210 nan 0.000 0.409 243 D N 0.100 120.327 120.400 -0.289 0.000 2.144 243 D HA -0.224 4.377 4.640 -0.065 0.000 0.200 243 D C 2.084 178.232 176.300 -0.253 0.000 0.978 243 D CA 1.166 55.042 54.000 -0.207 0.000 0.833 243 D CB -0.131 40.555 40.800 -0.191 0.000 0.961 243 D HN 0.372 nan 8.370 nan 0.000 0.470 244 Q N -1.168 118.367 119.800 -0.441 0.000 2.119 244 Q HA -0.076 4.224 4.340 -0.065 0.000 0.201 244 Q C -0.093 175.403 176.000 -0.840 0.000 0.972 244 Q CA 1.021 56.346 55.803 -0.797 0.000 0.847 244 Q CB 0.227 28.171 28.738 -1.325 0.000 0.903 244 Q HN 0.115 nan 8.270 nan 0.000 0.433 245 F N 0.000 119.937 119.950 -0.021 0.000 2.286 245 F HA 0.000 4.488 4.527 -0.065 0.000 0.279 245 F CA 0.000 58.065 58.000 0.107 0.000 1.383 245 F CB 0.000 39.085 39.000 0.141 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574