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 1hah_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 ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.137 176.117 0.034 0.000 1.063 16 I CA 0.000 61.323 61.300 0.039 0.000 1.566 16 I CB 0.000 38.007 38.000 0.012 0.000 1.214 17 V N 5.231 125.177 119.914 0.053 0.000 2.370 17 V HA 0.475 4.542 4.120 -0.088 0.000 0.283 17 V C 0.566 176.693 176.094 0.053 0.000 1.023 17 V CA -0.410 61.920 62.300 0.051 0.000 0.857 17 V CB 1.216 33.078 31.823 0.065 0.000 0.985 17 V HN 0.857 nan 8.190 nan 0.000 0.443 18 E N 1.850 122.072 120.200 0.036 0.000 2.513 18 E HA -0.171 4.126 4.350 -0.088 0.000 0.257 18 E C 0.606 177.228 176.600 0.037 0.000 1.098 18 E CA 0.904 57.325 56.400 0.034 0.000 0.752 18 E CB -1.052 28.674 29.700 0.042 0.000 1.324 18 E HN 0.974 nan 8.360 nan 0.000 0.403 19 G N -0.290 108.525 108.800 0.024 0.000 2.606 19 G HA2 0.686 4.593 3.960 -0.088 0.000 0.262 19 G HA3 0.686 4.593 3.960 -0.088 0.000 0.262 19 G C -0.073 174.827 174.900 0.001 0.000 1.394 19 G CA 0.328 45.438 45.100 0.017 0.000 1.044 19 G HN 0.171 nan 8.290 nan 0.000 0.553 20 S N -1.104 114.590 115.700 -0.010 0.000 2.697 20 S HA 0.494 4.912 4.470 -0.088 0.000 0.289 20 S C -1.648 172.935 174.600 -0.028 0.000 1.149 20 S CA -0.905 57.287 58.200 -0.013 0.000 0.850 20 S CB 1.814 65.011 63.200 -0.005 0.000 1.151 20 S HN 0.477 nan 8.310 nan 0.000 0.491 21 D N 1.484 121.874 120.400 -0.016 0.000 2.424 21 D HA 0.481 5.068 4.640 -0.088 0.000 0.244 21 D C 0.347 176.649 176.300 0.003 0.000 1.134 21 D CA 0.160 54.153 54.000 -0.011 0.000 0.881 21 D CB 0.838 41.651 40.800 0.022 0.000 1.191 21 D HN 0.721 nan 8.370 nan 0.000 0.445 22 A N 2.693 125.515 122.820 0.004 0.000 2.346 22 A HA 0.179 4.446 4.320 -0.088 0.000 0.252 22 A C 0.575 178.209 177.584 0.082 0.000 1.089 22 A CA -0.335 51.705 52.037 0.005 0.000 0.797 22 A CB 0.364 19.340 19.000 -0.040 0.000 1.047 22 A HN 0.541 nan 8.150 nan 0.000 0.494 23 E N 0.048 120.241 120.200 -0.011 0.000 2.342 23 E HA 0.274 4.571 4.350 -0.088 0.000 0.257 23 E C -0.242 176.275 176.600 -0.139 0.000 1.150 23 E CA -0.615 55.748 56.400 -0.061 0.000 0.926 23 E CB 0.493 30.150 29.700 -0.072 0.000 1.074 23 E HN 0.453 nan 8.360 nan 0.000 0.449 24 I N 1.132 121.573 120.570 -0.215 0.000 2.696 24 I HA 0.035 4.152 4.170 -0.088 0.000 0.284 24 I C 1.485 177.525 176.117 -0.129 0.000 1.129 24 I CA 0.600 61.742 61.300 -0.263 0.000 1.410 24 I CB 0.081 37.942 38.000 -0.232 0.000 1.399 24 I HN 0.881 nan 8.210 nan 0.000 0.579 25 G N 4.994 113.750 108.800 -0.074 0.000 2.269 25 G HA2 -0.343 3.565 3.960 -0.088 0.000 0.277 25 G HA3 -0.343 3.565 3.960 -0.088 0.000 0.277 25 G C 1.039 175.783 174.900 -0.259 0.000 1.008 25 G CA 0.889 45.916 45.100 -0.121 0.000 0.774 25 G HN 0.683 nan 8.290 nan 0.000 0.511 26 M N -0.319 119.118 119.600 -0.271 0.000 2.254 26 M HA 0.063 4.491 4.480 -0.088 0.000 0.265 26 M C 0.653 176.578 176.300 -0.626 0.000 1.066 26 M CA 1.776 56.862 55.300 -0.357 0.000 1.123 26 M CB 0.207 32.653 32.600 -0.256 0.000 1.388 26 M HN 0.240 nan 8.290 nan 0.000 0.425 27 S N 0.643 115.910 115.700 -0.721 0.000 2.279 27 S HA 0.307 4.724 4.470 -0.088 0.000 0.176 27 S C -2.148 171.767 174.600 -1.141 0.000 1.554 27 S CA -1.060 56.386 58.200 -1.256 0.000 1.242 27 S CB 1.009 63.711 63.200 -0.830 0.000 1.163 27 S HN 0.216 nan 8.310 nan 0.000 0.449 28 P HA 0.043 nan 4.420 nan 0.000 0.241 28 P C 0.500 177.611 177.300 -0.315 0.000 1.191 28 P CA 0.325 63.114 63.100 -0.519 0.000 0.771 28 P CB -0.278 31.218 31.700 -0.340 0.000 0.929 29 W N -0.688 120.597 121.300 -0.026 0.000 3.290 29 W HA 0.376 4.988 4.660 -0.079 0.000 0.287 29 W C 0.554 177.096 176.519 0.040 0.000 1.288 29 W CA -0.590 56.754 57.345 -0.002 0.000 1.725 29 W CB -1.453 27.998 29.460 -0.016 0.000 1.103 29 W HN -0.138 nan 8.180 nan 0.000 0.670 30 Q N 2.390 122.186 119.800 -0.008 0.000 2.271 30 Q HA 0.302 4.589 4.340 -0.088 0.000 0.273 30 Q C -0.663 175.471 176.000 0.223 0.000 1.051 30 Q CA 0.174 56.039 55.803 0.103 0.000 0.901 30 Q CB 0.811 29.480 28.738 -0.115 0.000 1.174 30 Q HN 0.124 nan 8.270 nan 0.000 0.385 31 V N 5.242 125.325 119.914 0.281 0.000 2.881 31 V HA 0.479 4.546 4.120 -0.088 0.000 0.316 31 V C -0.184 176.132 176.094 0.371 0.000 1.070 31 V CA -0.977 61.496 62.300 0.288 0.000 0.976 31 V CB 1.928 33.886 31.823 0.226 0.000 1.038 31 V HN 0.935 nan 8.190 nan 0.000 0.446 32 M N 3.636 123.396 119.600 0.267 0.000 2.227 32 M HA 0.534 4.961 4.480 -0.088 0.000 0.335 32 M C -1.559 174.838 176.300 0.160 0.000 1.053 32 M CA -0.585 54.825 55.300 0.183 0.000 0.973 32 M CB 1.252 33.759 32.600 -0.155 0.000 1.623 32 M HN 0.573 nan 8.290 nan 0.000 0.434 33 L N 5.682 127.012 121.223 0.178 0.000 2.260 33 L HA 0.441 4.729 4.340 -0.088 0.000 0.289 33 L C -1.603 175.373 176.870 0.178 0.000 1.057 33 L CA -0.309 54.622 54.840 0.152 0.000 0.811 33 L CB 0.743 42.876 42.059 0.123 0.000 1.184 33 L HN 0.705 nan 8.230 nan 0.000 0.429 34 F N 5.068 125.018 119.950 -0.000 0.000 2.493 34 F HA 0.476 4.962 4.527 -0.069 0.000 0.329 34 F C 0.401 176.193 175.800 -0.015 0.000 1.126 34 F CA -0.623 57.364 58.000 -0.021 0.000 0.937 34 F CB 1.179 40.152 39.000 -0.046 0.000 1.146 34 F HN 0.425 nan 8.300 nan 0.000 0.442 35 R N 1.950 122.150 120.500 -0.500 0.000 2.828 35 R HA 0.320 4.607 4.340 -0.088 0.000 0.270 35 R C -0.394 175.654 176.300 -0.420 0.000 1.244 35 R CA -0.387 55.484 56.100 -0.381 0.000 1.143 35 R CB 0.710 30.803 30.300 -0.344 0.000 1.128 35 R HN 0.641 nan 8.270 nan 0.000 0.587 36 S N 1.257 116.904 115.700 -0.089 0.000 2.474 36 S HA 0.257 4.674 4.470 -0.088 0.000 0.276 36 S C -2.034 172.520 174.600 -0.077 0.000 1.227 36 S CA -1.545 56.610 58.200 -0.075 0.000 1.050 36 S CB 0.627 63.804 63.200 -0.038 0.000 0.939 36 S HN 0.332 nan 8.310 nan 0.000 0.490 37 P HA 0.051 nan 4.420 nan 0.000 0.269 37 P C -0.788 176.405 177.300 -0.178 0.000 1.211 37 P CA -0.118 62.925 63.100 -0.095 0.000 0.781 37 P CB 0.309 31.960 31.700 -0.082 0.000 0.877 38 Q N 1.338 121.031 119.800 -0.179 0.000 2.361 38 Q HA 0.198 4.485 4.340 -0.088 0.000 0.250 38 Q C 0.055 175.749 176.000 -0.509 0.000 1.023 38 Q CA 0.039 55.624 55.803 -0.364 0.000 0.915 38 Q CB 0.336 29.098 28.738 0.041 0.000 1.238 38 Q HN 0.487 nan 8.270 nan 0.000 0.451 39 E N 1.721 121.392 120.200 -0.881 0.000 2.392 39 E HA 0.326 4.623 4.350 -0.088 0.000 0.279 39 E C -1.354 174.937 176.600 -0.515 0.000 0.964 39 E CA -1.060 55.030 56.400 -0.516 0.000 0.777 39 E CB 0.985 30.545 29.700 -0.233 0.000 1.249 39 E HN 0.287 nan 8.360 nan 0.000 0.449 40 L N 2.852 123.987 121.223 -0.147 0.000 2.433 40 L HA 0.086 4.373 4.340 -0.088 0.000 0.275 40 L C -0.298 176.573 176.870 0.002 0.000 1.128 40 L CA -0.136 54.715 54.840 0.019 0.000 0.875 40 L CB 0.410 42.524 42.059 0.091 0.000 1.171 40 L HN 0.765 nan 8.230 nan 0.000 0.463 41 L N 4.984 126.213 121.223 0.010 0.000 2.130 41 L HA 0.222 4.509 4.340 -0.088 0.000 0.200 41 L C 0.576 177.490 176.870 0.074 0.000 1.075 41 L CA 0.870 55.724 54.840 0.024 0.000 0.768 41 L CB -0.202 41.858 42.059 0.003 0.000 0.933 41 L HN 0.799 nan 8.230 nan 0.000 0.451 42 c N -3.544 115.120 118.600 0.107 0.000 3.253 42 c HA 0.620 5.138 4.570 -0.088 0.000 0.362 42 c C 0.449 174.657 174.090 0.196 0.000 1.487 42 c CA -0.843 55.566 56.329 0.133 0.000 1.179 42 c CB 0.817 43.368 42.510 0.069 0.000 1.660 42 c HN 0.444 nan 8.230 nan 0.000 0.438 43 G N -0.098 108.828 108.800 0.209 0.000 2.557 43 G HA2 0.910 4.817 3.960 -0.088 0.000 0.302 43 G HA3 0.910 4.817 3.960 -0.088 0.000 0.302 43 G C -0.649 174.375 174.900 0.206 0.000 1.311 43 G CA 0.395 45.652 45.100 0.262 0.000 1.030 43 G HN 1.809 nan 8.290 nan 0.000 0.509 44 A N -1.388 121.566 122.820 0.223 0.000 2.456 44 A HA 0.806 5.073 4.320 -0.088 0.000 0.294 44 A C -0.529 177.194 177.584 0.230 0.000 1.057 44 A CA 0.232 52.391 52.037 0.203 0.000 0.623 44 A CB 0.822 19.932 19.000 0.183 0.000 1.338 44 A HN 2.217 nan 8.150 nan 0.000 0.464 45 S N -0.346 115.490 115.700 0.226 0.000 2.541 45 S HA 0.697 5.114 4.470 -0.088 0.000 0.271 45 S C -1.209 173.531 174.600 0.234 0.000 1.133 45 S CA -0.650 57.704 58.200 0.257 0.000 0.876 45 S CB 1.496 64.846 63.200 0.251 0.000 1.105 45 S HN 1.343 nan 8.310 nan 0.000 0.470 46 L N 3.671 125.044 121.223 0.250 0.000 2.260 46 L HA 0.475 4.762 4.340 -0.088 0.000 0.289 46 L C 0.660 177.629 176.870 0.164 0.000 1.057 46 L CA -0.644 54.322 54.840 0.211 0.000 0.811 46 L CB 0.903 43.080 42.059 0.197 0.000 1.184 46 L HN 0.990 nan 8.230 nan 0.000 0.429 47 I N 0.949 121.618 120.570 0.164 0.000 3.854 47 I HA 0.190 4.308 4.170 -0.088 0.000 0.312 47 I C 0.639 176.831 176.117 0.127 0.000 1.273 47 I CA 0.023 61.391 61.300 0.114 0.000 1.298 47 I CB 0.508 38.577 38.000 0.114 0.000 1.071 47 I HN 0.564 nan 8.210 nan 0.000 0.428 48 S N 0.451 116.274 115.700 0.206 0.000 2.755 48 S HA 0.174 4.592 4.470 -0.088 0.000 0.286 48 S C 0.179 175.000 174.600 0.368 0.000 1.207 48 S CA 0.034 58.386 58.200 0.254 0.000 0.892 48 S CB 0.703 64.075 63.200 0.286 0.000 1.240 48 S HN 0.309 nan 8.310 nan 0.000 0.525 49 D N 0.124 120.783 120.400 0.432 0.000 2.312 49 D HA 0.007 4.594 4.640 -0.088 0.000 0.211 49 D C 1.242 177.630 176.300 0.146 0.000 0.964 49 D CA 0.651 54.851 54.000 0.333 0.000 0.877 49 D CB -0.181 40.633 40.800 0.023 0.000 0.924 49 D HN 0.426 nan 8.370 nan 0.000 0.515 50 R N -1.789 118.769 120.500 0.096 0.000 2.437 50 R HA 0.258 4.545 4.340 -0.088 0.000 0.257 50 R C -0.626 175.510 176.300 -0.274 0.000 0.927 50 R CA -0.118 55.907 56.100 -0.125 0.000 1.078 50 R CB 0.389 30.501 30.300 -0.313 0.000 1.161 50 R HN 0.060 nan 8.270 nan 0.000 0.529 51 W N -0.424 120.937 121.300 0.102 0.000 2.702 51 W HA 0.591 5.199 4.660 -0.087 0.000 0.331 51 W C -0.778 175.805 176.519 0.107 0.000 1.049 51 W CA -0.801 56.599 57.345 0.092 0.000 1.230 51 W CB 1.523 31.019 29.460 0.061 0.000 1.408 51 W HN -0.387 nan 8.180 nan 0.000 0.492 52 V N 4.214 124.341 119.914 0.356 0.000 2.680 52 V HA 0.496 4.564 4.120 -0.088 0.000 0.309 52 V C -1.037 175.228 176.094 0.286 0.000 1.052 52 V CA -1.114 61.349 62.300 0.271 0.000 0.908 52 V CB 1.814 33.756 31.823 0.198 0.000 1.001 52 V HN 0.351 nan 8.190 nan 0.000 0.431 53 L N 3.866 125.234 121.223 0.243 0.000 2.322 53 L HA 0.870 5.157 4.340 -0.088 0.000 0.281 53 L C -0.158 176.834 176.870 0.204 0.000 1.014 53 L CA 0.800 55.780 54.840 0.234 0.000 0.815 53 L CB 1.858 44.043 42.059 0.211 0.000 1.247 53 L HN 0.837 nan 8.230 nan 0.000 0.421 54 T N 2.909 117.577 114.554 0.189 0.000 2.696 54 T HA 0.810 5.107 4.350 -0.088 0.000 0.291 54 T C -1.236 173.516 174.700 0.087 0.000 1.095 54 T CA -0.094 62.084 62.100 0.130 0.000 1.026 54 T CB 1.318 70.249 68.868 0.104 0.000 1.390 54 T HN 0.852 nan 8.240 nan 0.000 0.513 55 A N 0.921 123.740 122.820 -0.003 0.000 2.362 55 A HA 0.657 4.924 4.320 -0.088 0.000 0.276 55 A C 1.532 178.993 177.584 -0.205 0.000 1.153 55 A CA 0.296 52.280 52.037 -0.089 0.000 0.813 55 A CB -0.002 18.883 19.000 -0.191 0.000 1.081 55 A HN 1.166 nan 8.150 nan 0.000 0.507 56 A N 1.856 124.515 122.820 -0.269 0.000 1.986 56 A HA -0.205 4.062 4.320 -0.088 0.000 0.220 56 A C 1.776 179.134 177.584 -0.376 0.000 1.171 56 A CA 1.857 53.614 52.037 -0.465 0.000 0.640 56 A CB -0.982 17.336 19.000 -1.137 0.000 0.811 56 A HN 1.109 nan 8.150 nan 0.000 0.451 57 H N -2.164 116.794 119.070 -0.186 0.000 2.563 57 H HA -0.000 4.503 4.556 -0.087 0.000 0.272 57 H C 1.607 176.968 175.328 0.055 0.000 1.005 57 H CA 1.077 57.168 56.048 0.072 0.000 1.171 57 H CB -0.619 29.278 29.762 0.224 0.000 1.351 57 H HN 0.431 nan 8.280 nan 0.000 0.602 58 c N 1.126 119.505 118.600 -0.368 0.000 2.464 58 c HA 0.213 4.730 4.570 -0.088 0.000 0.278 58 c C 1.507 175.564 174.090 -0.056 0.000 1.375 58 c CA -0.192 56.028 56.329 -0.182 0.000 1.761 58 c CB -0.507 41.895 42.510 -0.179 0.000 1.944 58 c HN 0.375 nan 8.230 nan 0.000 0.509 59 L N -0.261 120.929 121.223 -0.055 0.000 2.365 59 L HA 0.391 4.678 4.340 -0.088 0.000 0.267 59 L C 0.378 177.243 176.870 -0.009 0.000 1.033 59 L CA -0.021 54.805 54.840 -0.022 0.000 0.802 59 L CB 0.641 42.690 42.059 -0.018 0.000 1.267 59 L HN -0.084 nan 8.230 nan 0.000 0.457 60 T N -0.670 113.868 114.554 -0.026 0.000 2.944 60 T HA 0.130 4.427 4.350 -0.088 0.000 0.284 60 T C 0.988 175.671 174.700 -0.028 0.000 1.010 60 T CA -0.595 61.487 62.100 -0.030 0.000 1.025 60 T CB 1.310 70.159 68.868 -0.031 0.000 1.079 60 T HN 0.571 nan 8.240 nan 0.000 0.516 61 E N 1.744 121.922 120.200 -0.036 0.000 2.086 61 E HA -0.229 4.068 4.350 -0.088 0.000 0.200 61 E C 1.443 178.029 176.600 -0.024 0.000 1.012 61 E CA 1.425 57.804 56.400 -0.036 0.000 0.812 61 E CB -0.206 29.462 29.700 -0.053 0.000 0.743 61 E HN 0.430 nan 8.360 nan 0.000 0.453 62 N N 0.949 119.633 118.700 -0.026 0.000 2.396 62 N HA -0.080 4.607 4.740 -0.088 0.000 0.180 62 N C 1.065 176.565 175.510 -0.015 0.000 1.028 62 N CA 0.739 53.777 53.050 -0.020 0.000 0.893 62 N CB -0.081 38.392 38.487 -0.023 0.000 0.967 62 N HN 0.159 nan 8.380 nan 0.000 0.440 63 D N -0.086 120.304 120.400 -0.018 0.000 2.347 63 D HA 0.082 4.670 4.640 -0.088 0.000 0.215 63 D C 0.390 176.682 176.300 -0.013 0.000 0.976 63 D CA 0.409 54.397 54.000 -0.020 0.000 0.884 63 D CB 0.607 41.391 40.800 -0.027 0.000 0.915 63 D HN 0.232 nan 8.370 nan 0.000 0.526 64 L N 0.040 121.264 121.223 0.002 0.000 2.301 64 L HA 0.458 4.745 4.340 -0.088 0.000 0.264 64 L C -0.858 176.043 176.870 0.052 0.000 1.016 64 L CA -0.999 53.856 54.840 0.025 0.000 0.821 64 L CB 2.054 44.128 42.059 0.025 0.000 1.346 64 L HN -0.261 nan 8.230 nan 0.000 0.429 65 L N 1.052 122.333 121.223 0.098 0.000 2.401 65 L HA 0.604 4.891 4.340 -0.088 0.000 0.266 65 L C -0.647 176.298 176.870 0.126 0.000 0.991 65 L CA -0.454 54.455 54.840 0.114 0.000 0.818 65 L CB 2.300 44.465 42.059 0.176 0.000 1.321 65 L HN 0.144 nan 8.230 nan 0.000 0.413 66 V N 3.726 123.693 119.914 0.089 0.000 2.435 66 V HA 0.566 4.633 4.120 -0.088 0.000 0.290 66 V C -0.278 175.854 176.094 0.064 0.000 1.030 66 V CA -0.701 61.654 62.300 0.091 0.000 0.881 66 V CB 1.748 33.620 31.823 0.082 0.000 0.983 66 V HN 0.625 nan 8.190 nan 0.000 0.445 67 R N 6.126 126.653 120.500 0.046 0.000 2.337 67 R HA 0.652 4.940 4.340 -0.088 0.000 0.319 67 R C -1.078 175.253 176.300 0.053 0.000 0.954 67 R CA -0.420 55.680 56.100 0.000 0.000 0.840 67 R CB 1.497 31.724 30.300 -0.122 0.000 1.164 67 R HN 0.584 nan 8.270 nan 0.000 0.472 68 I N 0.616 121.229 120.570 0.071 0.000 2.493 68 I HA 0.453 4.571 4.170 -0.088 0.000 0.298 68 I C 0.998 177.172 176.117 0.095 0.000 0.998 68 I CA -0.724 60.643 61.300 0.111 0.000 1.137 68 I CB 1.934 40.011 38.000 0.128 0.000 1.310 68 I HN 0.897 nan 8.210 nan 0.000 0.445 69 G N 3.737 112.610 108.800 0.122 0.000 2.132 69 G HA2 -0.217 3.690 3.960 -0.088 0.000 0.234 69 G HA3 -0.217 3.690 3.960 -0.088 0.000 0.234 69 G C 0.065 175.008 174.900 0.071 0.000 0.989 69 G CA -0.333 44.835 45.100 0.113 0.000 0.676 69 G HN 0.656 nan 8.290 nan 0.000 0.522 70 K N -1.159 119.322 120.400 0.134 0.000 2.126 70 K HA 0.598 4.865 4.320 -0.088 0.000 0.257 70 K C 0.759 177.569 176.600 0.350 0.000 1.007 70 K CA -0.304 56.070 56.287 0.145 0.000 0.928 70 K CB 1.127 33.623 32.500 -0.007 0.000 1.013 70 K HN 0.291 nan 8.250 nan 0.000 0.473 71 H N -0.231 118.941 119.070 0.170 0.000 2.027 71 H HA 0.109 4.600 4.556 -0.108 0.000 0.209 71 H C 0.084 175.600 175.328 0.312 0.000 0.903 71 H CA 0.361 56.524 56.048 0.191 0.000 1.078 71 H CB 0.221 29.998 29.762 0.025 0.000 1.248 71 H HN 0.492 nan 8.280 nan 0.000 0.432 72 S N 0.661 116.385 115.700 0.039 0.000 2.564 72 S HA 0.086 4.504 4.470 -0.088 0.000 0.278 72 S C 1.484 175.995 174.600 -0.149 0.000 1.333 72 S CA -0.144 58.029 58.200 -0.045 0.000 1.048 72 S CB 0.910 64.084 63.200 -0.044 0.000 0.900 72 S HN 0.541 nan 8.310 nan 0.000 0.505 73 R N 2.089 122.488 120.500 -0.167 0.000 2.066 73 R HA -0.070 4.217 4.340 -0.088 0.000 0.232 73 R C 1.932 178.036 176.300 -0.326 0.000 1.131 73 R CA 2.199 58.032 56.100 -0.444 0.000 0.955 73 R CB -0.682 29.548 30.300 -0.117 0.000 0.851 73 R HN 0.837 nan 8.270 nan 0.000 0.432 74 T N -1.594 112.866 114.554 -0.156 0.000 3.023 74 T HA 0.282 4.579 4.350 -0.088 0.000 0.253 74 T C 0.437 175.085 174.700 -0.087 0.000 1.038 74 T CA -0.596 61.446 62.100 -0.097 0.000 0.962 74 T CB 0.161 69.010 68.868 -0.031 0.000 1.018 74 T HN -0.018 nan 8.240 nan 0.000 0.521 75 R N 0.830 121.273 120.500 -0.095 0.000 2.560 75 R HA 0.448 4.736 4.340 -0.088 0.000 0.270 75 R C -0.238 176.017 176.300 -0.076 0.000 1.074 75 R CA -0.664 55.398 56.100 -0.063 0.000 1.140 75 R CB 0.421 30.684 30.300 -0.062 0.000 1.073 75 R HN 0.344 nan 8.270 nan 0.000 0.527 76 Y N 1.001 121.218 120.300 -0.138 0.000 2.616 76 Y HA 0.450 4.970 4.550 -0.050 0.000 0.389 76 Y C -0.223 175.607 175.900 -0.118 0.000 1.342 76 Y CA -0.866 57.143 58.100 -0.153 0.000 1.625 76 Y CB 0.885 39.264 38.460 -0.135 0.000 1.685 76 Y HN 0.534 nan 8.280 nan 0.000 0.650 77 R N 1.246 121.342 120.500 -0.674 0.000 2.678 77 R HA 0.202 4.489 4.340 -0.088 0.000 0.267 77 R C -1.116 175.034 176.300 -0.251 0.000 1.173 77 R CA 0.155 55.980 56.100 -0.458 0.000 1.061 77 R CB 0.089 30.292 30.300 -0.162 0.000 1.262 77 R HN 0.988 nan 8.270 nan 0.000 0.427 78 N N 2.592 121.185 118.700 -0.178 0.000 2.878 78 N HA -0.238 4.449 4.740 -0.088 0.000 0.247 78 N C 0.290 175.721 175.510 -0.130 0.000 1.021 78 N CA 1.225 54.214 53.050 -0.102 0.000 0.873 78 N CB -0.692 37.755 38.487 -0.067 0.000 1.128 78 N HN 0.509 nan 8.380 nan 0.000 0.571 79 I N 0.195 120.637 120.570 -0.214 0.000 3.623 79 I HA 0.008 4.126 4.170 -0.088 0.000 0.253 79 I C 1.099 177.128 176.117 -0.146 0.000 1.144 79 I CA -0.142 61.003 61.300 -0.258 0.000 1.461 79 I CB 0.120 37.844 38.000 -0.458 0.000 1.575 79 I HN 0.157 nan 8.210 nan 0.000 0.445 80 E N 2.997 123.077 120.200 -0.199 0.000 2.366 80 E HA 0.210 4.507 4.350 -0.088 0.000 0.266 80 E C -0.804 175.765 176.600 -0.051 0.000 1.051 80 E CA -0.293 56.036 56.400 -0.118 0.000 0.884 80 E CB 1.027 30.614 29.700 -0.187 0.000 1.006 80 E HN -0.054 nan 8.360 nan 0.000 0.417 81 K N 3.027 123.435 120.400 0.015 0.000 2.324 81 K HA 0.482 4.749 4.320 -0.088 0.000 0.253 81 K C -0.950 175.679 176.600 0.049 0.000 0.932 81 K CA -0.487 55.828 56.287 0.046 0.000 0.799 81 K CB 1.623 34.161 32.500 0.062 0.000 1.154 81 K HN 0.497 nan 8.250 nan 0.000 0.425 82 I N 2.222 122.824 120.570 0.055 0.000 2.406 82 I HA 0.414 4.531 4.170 -0.088 0.000 0.290 82 I C -0.422 175.714 176.117 0.032 0.000 0.999 82 I CA -0.600 60.723 61.300 0.038 0.000 1.124 82 I CB 1.935 39.955 38.000 0.033 0.000 1.289 82 I HN 0.511 nan 8.210 nan 0.000 0.441 83 S N 6.105 121.824 115.700 0.031 0.000 2.671 83 S HA 0.689 5.106 4.470 -0.088 0.000 0.299 83 S C -0.495 174.115 174.600 0.018 0.000 1.116 83 S CA -0.937 57.275 58.200 0.020 0.000 0.912 83 S CB 2.529 65.739 63.200 0.017 0.000 1.130 83 S HN 0.466 nan 8.310 nan 0.000 0.501 84 M N 1.514 121.115 119.600 0.001 0.000 2.537 84 M HA 0.487 4.914 4.480 -0.088 0.000 0.324 84 M C -1.327 174.959 176.300 -0.023 0.000 1.187 84 M CA -0.597 54.699 55.300 -0.006 0.000 0.993 84 M CB 1.059 33.650 32.600 -0.014 0.000 1.666 84 M HN 0.427 nan 8.290 nan 0.000 0.461 85 L N 1.201 122.411 121.223 -0.023 0.000 2.292 85 L HA 0.287 4.574 4.340 -0.088 0.000 0.284 85 L C 1.144 177.977 176.870 -0.062 0.000 1.065 85 L CA -0.158 54.656 54.840 -0.043 0.000 0.806 85 L CB 0.851 42.895 42.059 -0.026 0.000 1.175 85 L HN 0.815 nan 8.230 nan 0.000 0.431 86 E N 1.558 121.703 120.200 -0.092 0.000 2.086 86 E HA 0.004 4.301 4.350 -0.088 0.000 0.190 86 E C 0.098 176.631 176.600 -0.112 0.000 0.975 86 E CA 0.791 57.132 56.400 -0.098 0.000 0.813 86 E CB 0.608 30.234 29.700 -0.122 0.000 0.768 86 E HN 0.336 nan 8.360 nan 0.000 0.457 87 K N 0.041 120.364 120.400 -0.129 0.000 2.622 87 K HA 0.335 4.602 4.320 -0.088 0.000 0.273 87 K C -1.827 174.668 176.600 -0.175 0.000 0.957 87 K CA -0.422 55.736 56.287 -0.215 0.000 0.861 87 K CB 1.041 33.366 32.500 -0.291 0.000 1.405 87 K HN 0.014 nan 8.250 nan 0.000 0.406 88 I N 3.435 123.842 120.570 -0.272 0.000 2.441 88 I HA 0.413 4.530 4.170 -0.088 0.000 0.295 88 I C -0.919 175.056 176.117 -0.236 0.000 0.994 88 I CA -0.990 60.248 61.300 -0.103 0.000 1.144 88 I CB 1.277 39.252 38.000 -0.043 0.000 1.314 88 I HN 0.421 nan 8.210 nan 0.000 0.445 89 Y N 5.997 126.402 120.300 0.176 0.000 2.329 89 Y HA 0.515 5.012 4.550 -0.089 0.000 0.328 89 Y C -0.047 176.084 175.900 0.385 0.000 0.992 89 Y CA -0.674 57.576 58.100 0.250 0.000 1.151 89 Y CB 1.489 40.106 38.460 0.261 0.000 1.150 89 Y HN 0.258 nan 8.280 nan 0.000 0.450 90 I N 2.956 123.778 120.570 0.420 0.000 2.498 90 I HA 0.173 4.290 4.170 -0.088 0.000 0.301 90 I C 0.378 176.602 176.117 0.179 0.000 0.984 90 I CA -0.968 60.488 61.300 0.260 0.000 1.204 90 I CB 1.186 39.282 38.000 0.161 0.000 1.362 90 I HN 0.632 nan 8.210 nan 0.000 0.471 91 H N 7.693 126.559 119.070 -0.339 0.000 3.125 91 H HA 0.018 4.521 4.556 -0.088 0.000 0.310 91 H C -1.637 173.604 175.328 -0.147 0.000 0.980 91 H CA -0.884 54.751 56.048 -0.688 0.000 1.422 91 H CB 1.229 30.520 29.762 -0.785 0.000 1.432 91 H HN 0.301 nan 8.280 nan 0.000 0.577 92 P HA -0.101 nan 4.420 nan 0.000 0.221 92 P C 0.421 177.870 177.300 0.248 0.000 1.145 92 P CA 1.317 64.512 63.100 0.158 0.000 0.795 92 P CB 0.227 31.987 31.700 0.100 0.000 0.775 93 R N -1.668 119.098 120.500 0.443 0.000 2.552 93 R HA 0.139 4.426 4.340 -0.088 0.000 0.314 93 R C 0.176 176.494 176.300 0.030 0.000 1.041 93 R CA -0.710 55.470 56.100 0.134 0.000 1.076 93 R CB -0.518 29.817 30.300 0.058 0.000 1.290 93 R HN 0.130 nan 8.270 nan 0.000 0.563 94 Y N 2.286 122.575 120.300 -0.018 0.000 2.810 94 Y HA -0.074 4.424 4.550 -0.087 0.000 0.332 94 Y C 0.012 175.892 175.900 -0.032 0.000 1.243 94 Y CA -0.509 57.573 58.100 -0.030 0.000 1.537 94 Y CB 0.167 38.685 38.460 0.097 0.000 1.265 94 Y HN -0.049 nan 8.280 nan 0.000 0.572 95 N N 8.524 127.074 118.700 -0.249 0.000 2.955 95 N HA 0.050 4.738 4.740 -0.088 0.000 0.242 95 N C -0.412 174.733 175.510 -0.608 0.000 1.123 95 N CA -0.659 52.109 53.050 -0.470 0.000 0.949 95 N CB -0.237 38.084 38.487 -0.277 0.000 1.214 95 N HN 0.795 nan 8.380 nan 0.000 0.504 96 W N 3.404 124.209 121.300 -0.825 0.000 2.423 96 W HA 0.187 4.795 4.660 -0.087 0.000 0.447 96 W C 0.890 177.207 176.519 -0.337 0.000 0.711 96 W CA -0.599 56.364 57.345 -0.636 0.000 2.283 96 W CB -0.736 28.358 29.460 -0.610 0.000 0.914 96 W HN 0.508 nan 8.180 nan 0.000 0.641 97 E N 3.218 123.223 120.200 -0.325 0.000 2.164 97 E HA -0.352 3.945 4.350 -0.088 0.000 0.233 97 E C 1.085 177.519 176.600 -0.278 0.000 1.073 97 E CA 3.040 59.286 56.400 -0.257 0.000 0.941 97 E CB -0.178 29.381 29.700 -0.234 0.000 0.820 97 E HN 0.433 nan 8.360 nan 0.000 0.486 98 N N -0.752 117.780 118.700 -0.280 0.000 2.194 98 N HA 0.088 4.776 4.740 -0.088 0.000 0.231 98 N C 0.027 175.324 175.510 -0.354 0.000 1.247 98 N CA 0.159 52.983 53.050 -0.377 0.000 0.884 98 N CB 0.188 38.492 38.487 -0.306 0.000 1.146 98 N HN 0.336 nan 8.380 nan 0.000 0.516 99 L N -0.110 121.001 121.223 -0.187 0.000 3.608 99 L HA -0.210 4.078 4.340 -0.088 0.000 0.422 99 L C -0.776 176.175 176.870 0.136 0.000 1.260 99 L CA 0.409 55.279 54.840 0.050 0.000 0.889 99 L CB -1.863 40.236 42.059 0.067 0.000 1.821 99 L HN 0.230 nan 8.230 nan 0.000 0.884 100 D N 1.641 122.066 120.400 0.040 0.000 2.350 100 D HA 0.366 4.954 4.640 -0.088 0.000 0.249 100 D C 0.881 177.218 176.300 0.061 0.000 1.119 100 D CA 0.217 54.243 54.000 0.044 0.000 0.886 100 D CB 0.516 41.295 40.800 -0.034 0.000 1.195 100 D HN 0.242 nan 8.370 nan 0.000 0.437 101 R N 1.761 122.274 120.500 0.021 0.000 3.322 101 R HA -0.180 4.107 4.340 -0.088 0.000 0.266 101 R C -0.859 175.463 176.300 0.036 0.000 1.072 101 R CA 0.300 56.341 56.100 -0.099 0.000 0.715 101 R CB -1.903 28.118 30.300 -0.466 0.000 1.199 101 R HN 0.418 nan 8.270 nan 0.000 0.421 102 D N 1.543 122.020 120.400 0.128 0.000 2.508 102 D HA 0.386 4.973 4.640 -0.088 0.000 0.224 102 D C -0.132 176.172 176.300 0.006 0.000 1.171 102 D CA 0.069 54.128 54.000 0.098 0.000 1.006 102 D CB 0.140 41.116 40.800 0.293 0.000 1.073 102 D HN 0.424 nan 8.370 nan 0.000 0.513 103 I N 0.832 121.345 120.570 -0.094 0.000 2.918 103 I HA 0.703 4.820 4.170 -0.088 0.000 0.301 103 I C -1.968 174.167 176.117 0.029 0.000 1.312 103 I CA -0.599 60.712 61.300 0.018 0.000 1.007 103 I CB 1.881 39.934 38.000 0.087 0.000 1.281 103 I HN 0.259 nan 8.210 nan 0.000 0.440 104 A N 6.474 129.436 122.820 0.236 0.000 2.594 104 A HA 0.735 5.002 4.320 -0.088 0.000 0.296 104 A C -2.178 175.671 177.584 0.441 0.000 1.061 104 A CA -0.501 51.762 52.037 0.376 0.000 0.689 104 A CB 1.441 20.553 19.000 0.187 0.000 1.280 104 A HN 0.617 nan 8.150 nan 0.000 0.406 105 L N 1.432 122.971 121.223 0.526 0.000 2.325 105 L HA 0.717 5.005 4.340 -0.088 0.000 0.278 105 L C -0.310 176.862 176.870 0.503 0.000 1.023 105 L CA -0.342 54.770 54.840 0.453 0.000 0.811 105 L CB 1.860 44.093 42.059 0.289 0.000 1.249 105 L HN 0.757 nan 8.230 nan 0.000 0.431 106 M N 3.518 123.384 119.600 0.443 0.000 2.142 106 M HA 0.344 4.771 4.480 -0.088 0.000 0.299 106 M C -0.771 175.599 176.300 0.117 0.000 0.960 106 M CA -0.600 54.859 55.300 0.266 0.000 0.920 106 M CB 1.918 34.613 32.600 0.160 0.000 1.541 106 M HN 0.383 nan 8.290 nan 0.000 0.429 107 K N 4.655 124.984 120.400 -0.118 0.000 2.248 107 K HA 0.607 4.874 4.320 -0.088 0.000 0.281 107 K C -1.081 175.284 176.600 -0.392 0.000 1.054 107 K CA -0.535 55.309 56.287 -0.737 0.000 0.903 107 K CB 0.920 32.744 32.500 -1.128 0.000 1.077 107 K HN 0.711 nan 8.250 nan 0.000 0.474 108 L N 3.610 124.615 121.223 -0.364 0.000 2.467 108 L HA 0.061 4.348 4.340 -0.088 0.000 0.270 108 L C 1.523 178.296 176.870 -0.162 0.000 1.205 108 L CA -0.420 54.312 54.840 -0.179 0.000 0.828 108 L CB 0.379 42.366 42.059 -0.120 0.000 1.101 108 L HN 0.809 nan 8.230 nan 0.000 0.479 109 K N 0.985 121.326 120.400 -0.098 0.000 2.103 109 K HA -0.061 4.206 4.320 -0.088 0.000 0.207 109 K C -0.043 176.513 176.600 -0.072 0.000 1.048 109 K CA 1.606 57.846 56.287 -0.078 0.000 0.930 109 K CB 0.183 32.653 32.500 -0.050 0.000 0.716 109 K HN 0.435 nan 8.250 nan 0.000 0.444 110 K N -0.593 119.768 120.400 -0.065 0.000 2.512 110 K HA 0.345 4.613 4.320 -0.088 0.000 0.263 110 K C -2.781 173.785 176.600 -0.056 0.000 0.966 110 K CA -2.321 53.933 56.287 -0.055 0.000 0.851 110 K CB 2.112 34.590 32.500 -0.038 0.000 1.395 110 K HN -0.235 nan 8.250 nan 0.000 0.440 111 P HA 0.076 nan 4.420 nan 0.000 0.274 111 P C -0.912 176.356 177.300 -0.054 0.000 1.231 111 P CA -0.542 62.524 63.100 -0.057 0.000 0.790 111 P CB 0.810 32.468 31.700 -0.070 0.000 0.951 112 V N 1.305 121.199 119.914 -0.033 0.000 2.713 112 V HA 0.706 4.774 4.120 -0.088 0.000 0.307 112 V C -0.429 175.576 176.094 -0.149 0.000 1.052 112 V CA -0.855 61.440 62.300 -0.008 0.000 0.967 112 V CB 1.314 33.200 31.823 0.105 0.000 1.019 112 V HN 0.722 nan 8.190 nan 0.000 0.459 113 A N 5.037 127.801 122.820 -0.092 0.000 2.305 113 A HA 0.766 5.033 4.320 -0.088 0.000 0.322 113 A C -0.561 177.037 177.584 0.024 0.000 1.187 113 A CA -0.496 51.423 52.037 -0.197 0.000 0.825 113 A CB 0.311 19.257 19.000 -0.091 0.000 1.164 113 A HN 0.665 nan 8.150 nan 0.000 0.498 114 F N 1.445 121.417 119.950 0.037 0.000 2.485 114 F HA 0.523 4.995 4.527 -0.091 0.000 0.327 114 F C 1.382 177.218 175.800 0.060 0.000 1.203 114 F CA 0.130 58.163 58.000 0.054 0.000 1.295 114 F CB 0.594 39.625 39.000 0.052 0.000 1.191 114 F HN 0.818 nan 8.300 nan 0.000 0.588 115 S N -0.891 114.979 115.700 0.284 0.000 2.694 115 S HA 0.267 4.684 4.470 -0.088 0.000 0.273 115 S C 0.002 174.581 174.600 -0.035 0.000 1.180 115 S CA -0.718 57.547 58.200 0.108 0.000 0.864 115 S CB 0.918 64.199 63.200 0.135 0.000 1.198 115 S HN 0.304 nan 8.310 nan 0.000 0.499 116 D N 0.003 120.221 120.400 -0.302 0.000 2.221 116 D HA 0.047 4.634 4.640 -0.088 0.000 0.204 116 D C 0.754 176.679 176.300 -0.625 0.000 0.982 116 D CA 1.663 55.315 54.000 -0.580 0.000 0.857 116 D CB -0.290 39.913 40.800 -0.994 0.000 0.934 116 D HN 0.594 nan 8.370 nan 0.000 0.475 117 Y N -0.893 119.402 120.300 -0.008 0.000 2.467 117 Y HA 0.367 4.887 4.550 -0.051 0.000 0.250 117 Y C 0.528 176.411 175.900 -0.027 0.000 1.155 117 Y CA -0.258 57.815 58.100 -0.045 0.000 1.249 117 Y CB 0.699 39.138 38.460 -0.035 0.000 1.146 117 Y HN -0.182 nan 8.280 nan 0.000 0.524 118 I N 0.734 121.386 120.570 0.136 0.000 2.448 118 I HA 0.346 4.464 4.170 -0.088 0.000 0.281 118 I C -1.225 174.949 176.117 0.096 0.000 1.027 118 I CA -0.458 60.932 61.300 0.149 0.000 1.111 118 I CB 1.269 39.414 38.000 0.243 0.000 1.236 118 I HN 0.084 nan 8.210 nan 0.000 0.452 119 H N 7.095 126.079 119.070 -0.144 0.000 3.086 119 H HA 0.423 4.925 4.556 -0.090 0.000 0.353 119 H C -2.927 172.319 175.328 -0.136 0.000 1.134 119 H CA -1.053 54.788 56.048 -0.346 0.000 1.248 119 H CB 3.085 32.748 29.762 -0.165 0.000 1.878 119 H HN 0.218 nan 8.280 nan 0.000 0.527 120 P HA 0.110 nan 4.420 nan 0.000 0.276 120 P C -0.698 176.633 177.300 0.051 0.000 1.244 120 P CA -0.369 62.651 63.100 -0.133 0.000 0.801 120 P CB 1.480 33.026 31.700 -0.256 0.000 1.006 121 V N 1.900 121.765 119.914 -0.082 0.000 2.973 121 V HA 0.293 4.360 4.120 -0.088 0.000 0.314 121 V C -0.119 175.798 176.094 -0.294 0.000 1.066 121 V CA -0.500 61.491 62.300 -0.515 0.000 1.021 121 V CB 1.359 32.576 31.823 -1.011 0.000 1.076 121 V HN 0.678 nan 8.190 nan 0.000 0.462 122 C N 4.593 123.674 119.300 -0.364 0.000 2.443 122 C HA 0.508 4.916 4.460 -0.088 0.000 0.369 122 C C 0.116 175.090 174.990 -0.027 0.000 1.241 122 C CA -0.803 58.070 59.018 -0.242 0.000 2.413 122 C CB 0.143 27.506 27.740 -0.627 0.000 2.451 122 C HN 0.715 nan 8.230 nan 0.000 0.595 123 L N 3.691 124.984 121.223 0.117 0.000 2.295 123 L HA 0.392 4.679 4.340 -0.088 0.000 0.285 123 L C -2.020 175.056 176.870 0.344 0.000 1.035 123 L CA -1.419 53.547 54.840 0.211 0.000 0.806 123 L CB 1.017 43.165 42.059 0.149 0.000 1.214 123 L HN 0.428 nan 8.230 nan 0.000 0.426 124 P HA 0.109 nan 4.420 nan 0.000 0.272 124 P C -1.414 175.994 177.300 0.179 0.000 1.223 124 P CA -0.387 62.794 63.100 0.135 0.000 0.784 124 P CB 0.570 32.315 31.700 0.074 0.000 0.923 125 D N -0.602 119.773 120.400 -0.041 0.000 2.326 125 D HA 0.283 4.870 4.640 -0.088 0.000 0.251 125 D C 1.315 177.340 176.300 -0.458 0.000 1.023 125 D CA -0.946 53.043 54.000 -0.018 0.000 0.966 125 D CB 0.960 41.748 40.800 -0.021 0.000 1.156 125 D HN 0.174 nan 8.370 nan 0.000 0.494 126 R N -0.169 120.017 120.500 -0.523 0.000 2.140 126 R HA -0.238 4.049 4.340 -0.088 0.000 0.250 126 R C 1.289 177.246 176.300 -0.572 0.000 1.150 126 R CA 1.961 57.518 56.100 -0.906 0.000 0.966 126 R CB -0.110 30.061 30.300 -0.216 0.000 0.869 126 R HN 0.582 nan 8.270 nan 0.000 0.445 127 E N -0.278 119.718 120.200 -0.341 0.000 2.158 127 E HA -0.018 4.280 4.350 -0.088 0.000 0.191 127 E C 0.431 176.856 176.600 -0.291 0.000 0.982 127 E CA 0.681 56.927 56.400 -0.257 0.000 0.823 127 E CB -0.600 29.002 29.700 -0.164 0.000 0.766 127 E HN 0.157 nan 8.360 nan 0.000 0.468 128 T N 2.429 116.763 114.554 -0.367 0.000 2.829 128 T HA 0.247 4.544 4.350 -0.088 0.000 0.293 128 T C 1.190 175.669 174.700 -0.368 0.000 0.970 128 T CA 0.351 62.197 62.100 -0.424 0.000 1.168 128 T CB 0.324 68.763 68.868 -0.715 0.000 0.911 128 T HN 0.220 nan 8.240 nan 0.000 0.535 129 L N 1.150 122.310 121.223 -0.105 0.000 2.462 129 L HA -0.142 4.145 4.340 -0.088 0.000 0.463 129 L C 0.734 177.542 176.870 -0.102 0.000 0.716 129 L CA 0.393 55.236 54.840 0.005 0.000 2.997 129 L CB -0.914 41.120 42.059 -0.041 0.000 0.811 129 L HN 0.542 nan 8.230 nan 0.000 0.710 130 L N 2.884 123.965 121.223 -0.236 0.000 2.382 130 L HA 0.148 4.435 4.340 -0.088 0.000 0.259 130 L C 0.284 176.932 176.870 -0.369 0.000 1.291 130 L CA 0.887 55.520 54.840 -0.345 0.000 1.176 130 L CB 0.018 41.844 42.059 -0.388 0.000 1.373 130 L HN 0.268 nan 8.230 nan 0.000 0.426 131 Q N 1.178 120.701 119.800 -0.461 0.000 2.394 131 Q HA 0.512 4.799 4.340 -0.088 0.000 0.273 131 Q C -0.273 175.486 176.000 -0.400 0.000 1.089 131 Q CA -0.831 54.629 55.803 -0.571 0.000 0.812 131 Q CB 2.761 30.820 28.738 -1.131 0.000 1.353 131 Q HN 0.568 nan 8.270 nan 0.000 0.438 132 A N 0.493 123.150 122.820 -0.273 0.000 2.546 132 A HA 0.394 4.661 4.320 -0.088 0.000 0.243 132 A C 1.165 178.709 177.584 -0.067 0.000 1.063 132 A CA 1.302 53.249 52.037 -0.150 0.000 0.757 132 A CB -0.666 18.264 19.000 -0.117 0.000 0.991 132 A HN 1.034 nan 8.150 nan 0.000 0.503 133 G N 0.894 109.701 108.800 0.011 0.000 2.336 133 G HA2 -0.241 3.667 3.960 -0.088 0.000 0.233 133 G HA3 -0.241 3.667 3.960 -0.088 0.000 0.233 133 G C 0.182 175.220 174.900 0.230 0.000 1.053 133 G CA 0.392 45.556 45.100 0.106 0.000 0.625 133 G HN 0.806 nan 8.290 nan 0.000 0.511 134 Y N 1.918 122.185 120.300 -0.055 0.000 2.411 134 Y HA 0.550 5.047 4.550 -0.088 0.000 0.333 134 Y C 1.189 177.071 175.900 -0.031 0.000 1.186 134 Y CA -0.650 57.420 58.100 -0.050 0.000 1.381 134 Y CB 0.534 38.951 38.460 -0.070 0.000 1.273 134 Y HN 0.157 nan 8.280 nan 0.000 0.546 135 K N 1.312 121.750 120.400 0.063 0.000 2.123 135 K HA 0.652 4.920 4.320 -0.088 0.000 0.259 135 K C 0.336 176.917 176.600 -0.031 0.000 0.960 135 K CA -0.559 55.743 56.287 0.025 0.000 0.872 135 K CB 1.621 34.115 32.500 -0.010 0.000 1.079 135 K HN 0.867 nan 8.250 nan 0.000 0.440 136 G N 0.963 109.668 108.800 -0.158 0.000 3.075 136 G HA2 0.587 4.494 3.960 -0.088 0.000 0.253 136 G HA3 0.587 4.494 3.960 -0.088 0.000 0.253 136 G C -1.300 173.223 174.900 -0.627 0.000 1.353 136 G CA -0.521 44.160 45.100 -0.697 0.000 1.051 136 G HN 0.523 nan 8.290 nan 0.000 0.553 137 R N -1.251 118.794 120.500 -0.759 0.000 2.651 137 R HA 0.602 4.889 4.340 -0.088 0.000 0.278 137 R C -1.882 174.253 176.300 -0.275 0.000 1.010 137 R CA -0.438 55.476 56.100 -0.309 0.000 0.896 137 R CB 2.283 32.539 30.300 -0.072 0.000 1.211 137 R HN 0.405 nan 8.270 nan 0.000 0.456 138 V N 2.193 122.058 119.914 -0.082 0.000 2.823 138 V HA 0.632 4.699 4.120 -0.088 0.000 0.312 138 V C -0.355 175.747 176.094 0.013 0.000 1.072 138 V CA -0.656 61.673 62.300 0.049 0.000 0.937 138 V CB 2.112 34.056 31.823 0.202 0.000 1.013 138 V HN 1.003 nan 8.190 nan 0.000 0.430 139 T N -0.258 114.302 114.554 0.010 0.000 2.896 139 T HA 0.967 5.265 4.350 -0.088 0.000 0.297 139 T C -0.259 174.353 174.700 -0.148 0.000 1.108 139 T CA -0.303 61.733 62.100 -0.106 0.000 1.004 139 T CB 2.144 70.906 68.868 -0.176 0.000 1.159 139 T HN 1.602 nan 8.240 nan 0.000 0.499 140 G N -0.453 108.164 108.800 -0.304 0.000 2.338 140 G HA2 0.393 4.300 3.960 -0.088 0.000 0.295 140 G HA3 0.393 4.300 3.960 -0.088 0.000 0.295 140 G C -1.218 173.489 174.900 -0.323 0.000 1.461 140 G CA -0.830 44.104 45.100 -0.277 0.000 0.817 140 G HN 0.672 nan 8.290 nan 0.000 0.556 141 W N 1.142 122.457 121.300 0.025 0.000 3.102 141 W HA 0.366 4.975 4.660 -0.086 0.000 0.401 141 W C 1.155 177.677 176.519 0.005 0.000 1.070 141 W CA -0.081 57.263 57.345 -0.001 0.000 1.921 141 W CB 0.747 30.209 29.460 0.004 0.000 1.118 141 W HN 0.819 nan 8.180 nan 0.000 0.647 142 G N 1.424 110.332 108.800 0.179 0.000 2.631 142 G HA2 -0.029 3.878 3.960 -0.088 0.000 0.271 142 G HA3 -0.029 3.878 3.960 -0.088 0.000 0.271 142 G C 0.383 175.321 174.900 0.063 0.000 1.302 142 G CA -0.477 44.703 45.100 0.134 0.000 1.002 142 G HN -0.090 nan 8.290 nan 0.000 0.519 143 N N -0.660 118.073 118.700 0.056 0.000 2.345 143 N HA -0.028 4.659 4.740 -0.088 0.000 0.243 143 N C 1.375 176.872 175.510 -0.021 0.000 1.246 143 N CA -0.025 53.013 53.050 -0.021 0.000 0.863 143 N CB 1.054 39.602 38.487 0.102 0.000 1.096 143 N HN 0.330 nan 8.380 nan 0.000 0.446 144 L N 0.424 121.586 121.223 -0.103 0.000 2.446 144 L HA 0.117 4.404 4.340 -0.088 0.000 0.219 144 L C 0.615 177.486 176.870 0.002 0.000 1.116 144 L CA 0.865 55.669 54.840 -0.060 0.000 0.844 144 L CB 0.006 41.998 42.059 -0.112 0.000 0.970 144 L HN 0.410 nan 8.230 nan 0.000 0.457 145 K N -1.280 119.146 120.400 0.043 0.000 2.556 145 K HA 0.133 4.400 4.320 -0.088 0.000 0.274 145 K C 0.236 176.970 176.600 0.223 0.000 0.966 145 K CA -0.521 55.843 56.287 0.129 0.000 0.865 145 K CB 2.368 34.964 32.500 0.160 0.000 1.444 145 K HN -0.254 nan 8.250 nan 0.000 0.433 146 E N 0.105 120.414 120.200 0.181 0.000 2.085 146 E HA -0.100 4.197 4.350 -0.088 0.000 0.194 146 E C -0.479 176.254 176.600 0.220 0.000 0.994 146 E CA 1.317 57.823 56.400 0.177 0.000 0.801 146 E CB 0.306 30.074 29.700 0.114 0.000 0.743 146 E HN 0.474 nan 8.360 nan 0.000 0.453 147 T N -0.927 113.774 114.554 0.246 0.000 3.012 147 T HA 0.377 4.674 4.350 -0.088 0.000 0.330 147 T C -1.560 173.312 174.700 0.286 0.000 1.321 147 T CA -0.692 61.499 62.100 0.153 0.000 1.067 147 T CB 0.872 69.723 68.868 -0.028 0.000 1.235 147 T HN 0.321 nan 8.240 nan 0.000 0.479 151 Q N 1.935 121.445 119.800 -0.482 0.000 2.293 151 Q HA 0.545 4.833 4.340 -0.088 0.000 0.261 151 Q C -2.463 173.462 176.000 -0.125 0.000 0.960 151 Q CA -1.799 53.869 55.803 -0.225 0.000 0.882 151 Q CB 2.674 31.326 28.738 -0.144 0.000 1.275 151 Q HN 0.270 nan 8.270 nan 0.000 0.445 152 P HA 0.013 nan 4.420 nan 0.000 0.274 152 P C -0.012 177.293 177.300 0.008 0.000 1.256 152 P CA -0.294 62.792 63.100 -0.023 0.000 0.795 152 P CB 0.904 32.608 31.700 0.007 0.000 1.038 153 S N -1.581 114.118 115.700 -0.001 0.000 2.505 153 S HA 0.201 4.618 4.470 -0.088 0.000 0.216 153 S C 0.566 175.169 174.600 0.005 0.000 1.018 153 S CA -0.004 58.197 58.200 0.002 0.000 0.911 153 S CB -0.047 63.145 63.200 -0.012 0.000 0.818 153 S HN 0.243 nan 8.310 nan 0.000 0.497 154 V N 1.656 121.559 119.914 -0.018 0.000 3.001 154 V HA 0.515 4.582 4.120 -0.088 0.000 0.314 154 V C -0.681 175.342 176.094 -0.119 0.000 1.099 154 V CA -1.285 60.928 62.300 -0.145 0.000 0.989 154 V CB 1.988 33.660 31.823 -0.253 0.000 1.040 154 V HN 0.501 nan 8.190 nan 0.000 0.434 155 L N 4.555 125.620 121.223 -0.262 0.000 2.640 155 L HA 0.086 4.373 4.340 -0.088 0.000 0.280 155 L C 0.181 176.842 176.870 -0.348 0.000 1.229 155 L CA 1.128 55.599 54.840 -0.615 0.000 0.919 155 L CB 0.126 41.810 42.059 -0.625 0.000 1.168 155 L HN 0.635 nan 8.230 nan 0.000 0.496 156 Q N 4.156 123.767 119.800 -0.314 0.000 2.241 156 Q HA 0.758 5.046 4.340 -0.088 0.000 0.262 156 Q C -0.915 174.995 176.000 -0.150 0.000 1.014 156 Q CA -0.744 54.961 55.803 -0.163 0.000 0.885 156 Q CB 2.220 30.896 28.738 -0.103 0.000 1.311 156 Q HN 0.546 nan 8.270 nan 0.000 0.461 157 V N -1.191 118.672 119.914 -0.086 0.000 3.078 157 V HA 0.819 4.886 4.120 -0.088 0.000 0.311 157 V C -0.733 175.351 176.094 -0.017 0.000 1.138 157 V CA -0.958 61.302 62.300 -0.067 0.000 1.007 157 V CB 2.211 33.997 31.823 -0.063 0.000 1.045 157 V HN 0.505 nan 8.190 nan 0.000 0.432 158 V N 1.165 121.080 119.914 0.002 0.000 2.924 158 V HA 0.555 4.622 4.120 -0.088 0.000 0.300 158 V C -1.656 174.461 176.094 0.039 0.000 1.227 158 V CA -0.399 61.928 62.300 0.044 0.000 0.954 158 V CB 2.497 34.366 31.823 0.077 0.000 1.055 158 V HN 1.016 nan 8.190 nan 0.000 0.429 159 N N 5.789 124.527 118.700 0.063 0.000 2.456 159 N HA 0.763 5.450 4.740 -0.088 0.000 0.288 159 N C -1.073 174.470 175.510 0.055 0.000 1.059 159 N CA -0.194 52.876 53.050 0.034 0.000 0.946 159 N CB 1.977 40.499 38.487 0.058 0.000 1.150 159 N HN 0.625 nan 8.380 nan 0.000 0.479 160 L N 1.862 123.070 121.223 -0.025 0.000 2.434 160 L HA 0.519 4.806 4.340 -0.088 0.000 0.260 160 L C -2.542 174.254 176.870 -0.123 0.000 0.983 160 L CA -1.947 52.806 54.840 -0.144 0.000 0.820 160 L CB 3.244 45.320 42.059 0.028 0.000 1.361 160 L HN 0.245 nan 8.230 nan 0.000 0.410 161 P HA 0.311 nan 4.420 nan 0.000 0.285 161 P C -0.471 176.803 177.300 -0.044 0.000 1.259 161 P CA -0.253 62.770 63.100 -0.128 0.000 0.794 161 P CB 0.840 32.420 31.700 -0.200 0.000 0.940 162 I N 2.177 122.754 120.570 0.012 0.000 2.752 162 I HA 0.058 4.175 4.170 -0.088 0.000 0.287 162 I C 0.536 176.591 176.117 -0.103 0.000 1.188 162 I CA 0.135 61.398 61.300 -0.062 0.000 1.427 162 I CB 0.391 38.312 38.000 -0.132 0.000 1.365 162 I HN 0.034 nan 8.210 nan 0.000 0.585 163 V N 4.921 124.743 119.914 -0.153 0.000 2.667 163 V HA 0.214 4.281 4.120 -0.088 0.000 0.308 163 V C -0.300 175.681 176.094 -0.189 0.000 1.048 163 V CA -0.926 61.245 62.300 -0.216 0.000 0.928 163 V CB 1.867 33.441 31.823 -0.415 0.000 1.004 163 V HN 0.635 nan 8.190 nan 0.000 0.444 164 E N 2.963 123.066 120.200 -0.162 0.000 2.415 164 E HA 0.121 4.419 4.350 -0.088 0.000 0.263 164 E C 1.157 177.694 176.600 -0.104 0.000 0.995 164 E CA 0.018 56.349 56.400 -0.115 0.000 0.915 164 E CB 0.254 29.900 29.700 -0.089 0.000 0.951 164 E HN 0.393 nan 8.360 nan 0.000 0.449 165 R N 3.889 124.355 120.500 -0.055 0.000 2.134 165 R HA -0.199 4.088 4.340 -0.088 0.000 0.248 165 R C -0.854 175.446 176.300 0.001 0.000 1.143 165 R CA 1.827 57.921 56.100 -0.010 0.000 0.957 165 R CB -1.609 28.705 30.300 0.023 0.000 0.867 165 R HN 0.515 nan 8.270 nan 0.000 0.441 166 P HA -0.058 nan 4.420 nan 0.000 0.215 166 P C 1.699 178.998 177.300 -0.001 0.000 1.157 166 P CA 1.025 64.130 63.100 0.008 0.000 0.859 166 P CB -0.196 31.506 31.700 0.003 0.000 0.786 167 V N 0.220 120.103 119.914 -0.052 0.000 2.392 167 V HA -0.296 3.771 4.120 -0.088 0.000 0.249 167 V C 2.746 178.775 176.094 -0.108 0.000 1.059 167 V CA 2.095 64.341 62.300 -0.090 0.000 1.051 167 V CB -1.836 29.879 31.823 -0.179 0.000 0.658 167 V HN 0.171 nan 8.190 nan 0.000 0.455 168 c N 0.172 118.692 118.600 -0.133 0.000 2.413 168 c HA -0.184 4.333 4.570 -0.088 0.000 0.278 168 c C 2.745 176.973 174.090 0.230 0.000 1.224 168 c CA 1.142 57.467 56.329 -0.008 0.000 1.732 168 c CB -1.083 41.421 42.510 -0.010 0.000 2.050 168 c HN 0.536 nan 8.230 nan 0.000 0.463 169 K N 0.848 121.348 120.400 0.167 0.000 2.103 169 K HA -0.152 4.115 4.320 -0.088 0.000 0.207 169 K C 1.332 178.019 176.600 0.145 0.000 1.048 169 K CA 1.705 58.090 56.287 0.163 0.000 0.930 169 K CB -0.274 32.290 32.500 0.107 0.000 0.716 169 K HN 0.445 nan 8.250 nan 0.000 0.444 170 D N -0.184 120.290 120.400 0.124 0.000 2.347 170 D HA -0.062 4.525 4.640 -0.088 0.000 0.215 170 D C 1.588 177.981 176.300 0.156 0.000 0.976 170 D CA 0.821 54.891 54.000 0.116 0.000 0.884 170 D CB 0.106 40.961 40.800 0.092 0.000 0.915 170 D HN 0.192 nan 8.370 nan 0.000 0.526 171 S N -1.711 114.126 115.700 0.228 0.000 2.558 171 S HA 0.070 4.487 4.470 -0.088 0.000 0.217 171 S C 0.942 175.690 174.600 0.247 0.000 0.975 171 S CA 0.003 58.374 58.200 0.284 0.000 0.912 171 S CB 0.458 63.951 63.200 0.488 0.000 0.776 171 S HN 0.099 nan 8.310 nan 0.000 0.526 172 T N -0.069 114.613 114.554 0.213 0.000 2.778 172 T HA 0.538 4.835 4.350 -0.088 0.000 0.293 172 T C -0.400 174.359 174.700 0.098 0.000 1.144 172 T CA -0.795 61.406 62.100 0.169 0.000 1.010 172 T CB 1.497 70.495 68.868 0.216 0.000 1.325 172 T HN 0.131 nan 8.240 nan 0.000 0.515 173 R N 0.197 120.728 120.500 0.053 0.000 2.397 173 R HA 0.444 4.731 4.340 -0.088 0.000 0.241 173 R C 0.228 176.511 176.300 -0.027 0.000 0.914 173 R CA -0.146 55.962 56.100 0.013 0.000 1.071 173 R CB 0.154 30.452 30.300 -0.004 0.000 1.116 173 R HN 0.454 nan 8.270 nan 0.000 0.524 174 I N 1.622 122.161 120.570 -0.050 0.000 2.575 174 I HA 0.050 4.167 4.170 -0.088 0.000 0.285 174 I C 0.703 176.777 176.117 -0.071 0.000 1.085 174 I CA -0.366 60.849 61.300 -0.141 0.000 1.403 174 I CB 0.691 38.481 38.000 -0.350 0.000 1.409 174 I HN -0.020 nan 8.210 nan 0.000 0.557 175 R N 6.545 126.993 120.500 -0.087 0.000 2.343 175 R HA 0.190 4.478 4.340 -0.088 0.000 0.326 175 R C -0.645 175.653 176.300 -0.004 0.000 1.055 175 R CA -0.554 55.525 56.100 -0.035 0.000 0.961 175 R CB 0.192 30.459 30.300 -0.056 0.000 0.978 175 R HN 0.418 nan 8.270 nan 0.000 0.443 176 I N 4.659 125.267 120.570 0.062 0.000 2.529 176 I HA 0.058 4.175 4.170 -0.088 0.000 0.284 176 I C 1.126 177.309 176.117 0.110 0.000 1.082 176 I CA 0.274 61.656 61.300 0.137 0.000 1.406 176 I CB 0.784 38.908 38.000 0.206 0.000 1.405 176 I HN 0.749 nan 8.210 nan 0.000 0.548 177 T N 0.833 115.460 114.554 0.121 0.000 2.905 177 T HA 0.372 4.670 4.350 -0.088 0.000 0.283 177 T C 0.596 175.354 174.700 0.097 0.000 1.031 177 T CA -0.661 61.485 62.100 0.077 0.000 1.002 177 T CB 1.736 70.631 68.868 0.044 0.000 1.200 177 T HN 0.442 nan 8.240 nan 0.000 0.560 178 D N 0.434 120.868 120.400 0.056 0.000 2.312 178 D HA -0.005 4.582 4.640 -0.088 0.000 0.211 178 D C 1.001 177.323 176.300 0.037 0.000 0.964 178 D CA 0.552 54.576 54.000 0.041 0.000 0.877 178 D CB -0.156 40.635 40.800 -0.015 0.000 0.924 178 D HN 0.439 nan 8.370 nan 0.000 0.515 179 N N 0.106 118.841 118.700 0.059 0.000 2.421 179 N HA 0.071 4.759 4.740 -0.088 0.000 0.201 179 N C 0.140 175.785 175.510 0.225 0.000 1.198 179 N CA 0.273 53.381 53.050 0.096 0.000 0.838 179 N CB 0.389 38.901 38.487 0.043 0.000 1.011 179 N HN 0.295 nan 8.380 nan 0.000 0.463 180 M N -0.054 119.707 119.600 0.268 0.000 2.550 180 M HA 0.462 4.889 4.480 -0.088 0.000 0.292 180 M C -1.116 175.377 176.300 0.320 0.000 1.221 180 M CA -1.047 54.404 55.300 0.251 0.000 0.873 180 M CB 2.500 35.279 32.600 0.297 0.000 1.727 180 M HN -0.061 nan 8.290 nan 0.000 0.459 181 F N -0.131 119.887 119.950 0.114 0.000 2.650 181 F HA 0.931 5.405 4.527 -0.088 0.000 0.320 181 F C -0.913 174.759 175.800 -0.213 0.000 1.091 181 F CA -1.480 56.492 58.000 -0.046 0.000 0.962 181 F CB 0.909 39.827 39.000 -0.136 0.000 1.363 181 F HN 0.822 nan 8.300 nan 0.000 0.482 182 c N 1.466 119.942 118.600 -0.206 0.000 2.707 182 c HA 1.016 5.533 4.570 -0.088 0.000 0.313 182 c C -0.596 173.354 174.090 -0.234 0.000 1.209 182 c CA -0.143 55.817 56.329 -0.615 0.000 1.635 182 c CB 0.730 42.460 42.510 -1.299 0.000 2.206 182 c HN 1.485 nan 8.230 nan 0.000 0.485 183 A N 1.753 124.507 122.820 -0.109 0.000 2.486 183 A HA 0.769 5.037 4.320 -0.088 0.000 0.300 183 A C -1.505 176.149 177.584 0.117 0.000 1.048 183 A CA -0.441 51.591 52.037 -0.008 0.000 0.696 183 A CB 0.718 19.696 19.000 -0.036 0.000 1.278 183 A HN 0.897 nan 8.150 nan 0.000 0.405 184 Y N 1.235 121.641 120.300 0.177 0.000 2.316 184 Y HA 0.296 4.793 4.550 -0.089 0.000 0.324 184 Y C 1.560 177.574 175.900 0.190 0.000 1.267 184 Y CA -0.306 57.887 58.100 0.155 0.000 1.311 184 Y CB 1.015 39.529 38.460 0.090 0.000 1.267 184 Y HN 0.631 nan 8.280 nan 0.000 0.516 185 K N 0.840 121.456 120.400 0.360 0.000 2.418 185 K HA -0.005 4.263 4.320 -0.088 0.000 0.195 185 K C -0.140 176.562 176.600 0.170 0.000 1.035 185 K CA 0.256 56.707 56.287 0.273 0.000 1.003 185 K CB -0.142 32.490 32.500 0.220 0.000 0.793 185 K HN 0.641 nan 8.250 nan 0.000 0.494 186 K N 1.439 121.684 120.400 -0.258 0.000 7.008 186 K HA -0.213 4.054 4.320 -0.088 0.000 0.643 186 K C -0.144 176.231 176.600 -0.375 0.000 2.544 186 K CA 0.815 56.794 56.287 -0.513 0.000 1.902 186 K CB 0.170 31.970 32.500 -1.168 0.000 1.909 186 K HN 0.019 nan 8.250 nan 0.000 0.285 187 R N 0.535 120.932 120.500 -0.172 0.000 2.981 187 R HA 0.809 5.096 4.340 -0.088 0.000 0.228 187 R C 0.191 176.604 176.300 0.188 0.000 1.421 187 R CA -0.166 55.965 56.100 0.052 0.000 1.073 187 R CB 1.375 31.695 30.300 0.033 0.000 1.568 187 R HN 0.937 nan 8.270 nan 0.000 0.514 188 G N 0.303 109.211 108.800 0.180 0.000 2.307 188 G HA2 0.297 4.204 3.960 -0.088 0.000 0.348 188 G HA3 0.297 4.204 3.960 -0.088 0.000 0.348 188 G C -1.924 173.072 174.900 0.159 0.000 1.603 188 G CA -0.449 44.759 45.100 0.180 0.000 0.961 188 G HN 0.559 nan 8.290 nan 0.000 0.686 189 D N -0.854 119.625 120.400 0.132 0.000 2.798 189 D HA 0.680 5.267 4.640 -0.088 0.000 0.265 189 D C 0.230 176.606 176.300 0.126 0.000 1.223 189 D CA 0.643 54.724 54.000 0.135 0.000 0.743 189 D CB 1.212 42.074 40.800 0.103 0.000 1.276 189 D HN 1.331 nan 8.370 nan 0.000 0.421 190 A N 0.217 123.122 122.820 0.140 0.000 2.313 190 A HA 0.670 4.937 4.320 -0.088 0.000 0.261 190 A C 0.170 177.815 177.584 0.101 0.000 1.090 190 A CA -0.008 52.105 52.037 0.125 0.000 0.807 190 A CB 0.518 19.590 19.000 0.120 0.000 1.055 190 A HN 0.711 nan 8.150 nan 0.000 0.492 191 c N -0.715 117.948 118.600 0.105 0.000 3.316 191 c HA 0.482 5.000 4.570 -0.088 0.000 0.360 191 c C -0.324 173.844 174.090 0.130 0.000 1.560 191 c CA -0.596 55.801 56.329 0.113 0.000 1.229 191 c CB 0.948 43.524 42.510 0.110 0.000 1.823 191 c HN 0.952 nan 8.230 nan 0.000 0.440 192 E N 0.119 120.408 120.200 0.148 0.000 2.529 192 E HA 0.337 4.634 4.350 -0.088 0.000 0.259 192 E C 0.996 177.692 176.600 0.160 0.000 0.966 192 E CA 1.832 58.329 56.400 0.162 0.000 0.937 192 E CB 0.505 30.318 29.700 0.187 0.000 0.923 192 E HN 1.296 nan 8.360 nan 0.000 0.468 193 G N 4.724 113.622 108.800 0.163 0.000 2.279 193 G HA2 -0.241 3.667 3.960 -0.088 0.000 0.223 193 G HA3 -0.241 3.667 3.960 -0.088 0.000 0.223 193 G C 0.741 175.751 174.900 0.182 0.000 1.015 193 G CA 0.254 45.455 45.100 0.168 0.000 0.621 193 G HN 0.578 nan 8.290 nan 0.000 0.506 194 D N 1.238 121.737 120.400 0.164 0.000 2.277 194 D HA 0.175 4.762 4.640 -0.088 0.000 0.208 194 D C 1.562 177.958 176.300 0.160 0.000 0.962 194 D CA 0.882 54.975 54.000 0.155 0.000 0.865 194 D CB -0.020 40.858 40.800 0.130 0.000 0.939 194 D HN 0.385 nan 8.370 nan 0.000 0.510 195 S N -0.856 114.945 115.700 0.169 0.000 2.550 195 S HA 0.248 4.665 4.470 -0.088 0.000 0.285 195 S C 1.604 176.274 174.600 0.116 0.000 1.326 195 S CA 0.920 59.224 58.200 0.173 0.000 1.037 195 S CB 0.840 64.181 63.200 0.236 0.000 0.838 195 S HN 0.480 nan 8.310 nan 0.000 0.519 196 G N 1.531 110.387 108.800 0.092 0.000 2.267 196 G HA2 -0.229 3.678 3.960 -0.088 0.000 0.257 196 G HA3 -0.229 3.678 3.960 -0.088 0.000 0.257 196 G C 0.521 175.512 174.900 0.151 0.000 0.998 196 G CA 0.286 45.435 45.100 0.082 0.000 0.620 196 G HN 1.151 nan 8.290 nan 0.000 0.529 197 G N 0.715 109.620 108.800 0.175 0.000 2.683 197 G HA2 0.530 4.437 3.960 -0.088 0.000 0.260 197 G HA3 0.530 4.437 3.960 -0.088 0.000 0.260 197 G C -2.324 172.720 174.900 0.240 0.000 1.238 197 G CA -0.095 45.124 45.100 0.198 0.000 0.934 197 G HN 0.378 nan 8.290 nan 0.000 0.534 198 P HA 0.315 nan 4.420 nan 0.000 0.294 198 P C -1.299 176.185 177.300 0.307 0.000 1.294 198 P CA -0.588 62.672 63.100 0.266 0.000 0.827 198 P CB 1.377 33.216 31.700 0.231 0.000 0.992 199 F N 5.209 125.261 119.950 0.171 0.000 2.411 199 F HA 0.478 4.953 4.527 -0.087 0.000 0.352 199 F C -0.645 175.221 175.800 0.110 0.000 1.123 199 F CA -0.692 57.359 58.000 0.085 0.000 1.044 199 F CB 0.801 39.751 39.000 -0.083 0.000 1.135 199 F HN 0.177 nan 8.300 nan 0.000 0.461 200 V N 4.326 124.164 119.914 -0.126 0.000 2.960 200 V HA 0.722 4.789 4.120 -0.088 0.000 0.315 200 V C -0.689 175.421 176.094 0.026 0.000 1.087 200 V CA -1.019 61.324 62.300 0.072 0.000 0.982 200 V CB 2.029 33.943 31.823 0.152 0.000 1.039 200 V HN 0.896 nan 8.190 nan 0.000 0.437 201 M N 1.965 121.667 119.600 0.169 0.000 2.550 201 M HA 0.547 4.974 4.480 -0.088 0.000 0.292 201 M C -0.907 175.339 176.300 -0.090 0.000 1.221 201 M CA -0.571 54.758 55.300 0.049 0.000 0.873 201 M CB 2.873 35.491 32.600 0.031 0.000 1.727 201 M HN 0.792 nan 8.290 nan 0.000 0.459 202 K N 1.026 121.132 120.400 -0.489 0.000 2.293 202 K HA 0.383 4.650 4.320 -0.088 0.000 0.267 202 K C 0.144 176.520 176.600 -0.374 0.000 1.010 202 K CA -0.177 55.608 56.287 -0.836 0.000 0.875 202 K CB 1.575 33.194 32.500 -1.469 0.000 1.106 202 K HN 0.747 nan 8.250 nan 0.000 0.450 203 S N 3.732 119.335 115.700 -0.162 0.000 2.118 203 S HA -0.197 4.220 4.470 -0.088 0.000 0.160 203 S C 1.009 175.527 174.600 -0.137 0.000 1.407 203 S CA 1.463 59.609 58.200 -0.090 0.000 2.425 203 S CB -0.421 62.804 63.200 0.042 0.000 0.270 203 S HN 1.043 nan 8.310 nan 0.000 0.349 204 N N 0.515 119.211 118.700 -0.007 0.000 2.178 204 N HA -0.407 4.280 4.740 -0.088 0.000 0.229 204 N C 0.154 175.654 175.510 -0.017 0.000 1.390 204 N CA 1.472 54.526 53.050 0.007 0.000 0.820 204 N CB -1.497 37.019 38.487 0.048 0.000 1.303 204 N HN 0.705 nan 8.380 nan 0.000 0.628 205 N N -1.481 117.184 118.700 -0.058 0.000 2.828 205 N HA -0.167 4.521 4.740 -0.088 0.000 0.248 205 N C -0.920 174.497 175.510 -0.155 0.000 1.044 205 N CA 1.357 54.339 53.050 -0.113 0.000 0.851 205 N CB -0.555 37.895 38.487 -0.062 0.000 1.136 205 N HN 0.515 nan 8.380 nan 0.000 0.572 206 R N -0.790 119.631 120.500 -0.133 0.000 2.500 206 R HA 0.351 4.639 4.340 -0.088 0.000 0.277 206 R C -0.491 175.614 176.300 -0.325 0.000 1.026 206 R CA -0.406 55.576 56.100 -0.196 0.000 1.058 206 R CB 0.585 30.723 30.300 -0.270 0.000 1.078 206 R HN 0.100 nan 8.270 nan 0.000 0.509 207 W N 1.563 122.702 121.300 -0.269 0.000 2.351 207 W HA 0.280 4.892 4.660 -0.081 0.000 0.311 207 W C -0.505 175.686 176.519 -0.547 0.000 1.168 207 W CA -0.024 57.152 57.345 -0.282 0.000 1.200 207 W CB 0.581 29.886 29.460 -0.259 0.000 1.221 207 W HN 0.386 nan 8.180 nan 0.000 0.519 208 Y N 1.264 121.559 120.300 -0.009 0.000 2.409 208 Y HA 0.226 4.724 4.550 -0.087 0.000 0.343 208 Y C 0.114 175.992 175.900 -0.038 0.000 0.973 208 Y CA -1.362 56.704 58.100 -0.057 0.000 1.064 208 Y CB 1.939 40.377 38.460 -0.036 0.000 1.207 208 Y HN 0.299 nan 8.280 nan 0.000 0.452 209 Q N 3.536 123.391 119.800 0.092 0.000 2.337 209 Q HA 0.205 4.492 4.340 -0.088 0.000 0.255 209 Q C 0.050 176.189 176.000 0.231 0.000 0.997 209 Q CA -0.351 55.524 55.803 0.121 0.000 0.925 209 Q CB 0.638 29.411 28.738 0.059 0.000 1.212 209 Q HN 0.761 nan 8.270 nan 0.000 0.436 210 M N 1.899 121.679 119.600 0.300 0.000 2.447 210 M HA 0.254 4.681 4.480 -0.088 0.000 0.266 210 M C 0.815 177.336 176.300 0.368 0.000 1.120 210 M CA 0.629 56.084 55.300 0.258 0.000 1.166 210 M CB -0.202 32.503 32.600 0.175 0.000 1.349 210 M HN 0.557 nan 8.290 nan 0.000 0.463 211 G N 0.240 109.340 108.800 0.500 0.000 2.658 211 G HA2 0.733 4.640 3.960 -0.088 0.000 0.292 211 G HA3 0.733 4.640 3.960 -0.088 0.000 0.292 211 G C -1.333 173.790 174.900 0.372 0.000 1.320 211 G CA -0.587 44.753 45.100 0.400 0.000 0.933 211 G HN 0.139 nan 8.290 nan 0.000 0.476 212 I N 0.776 121.525 120.570 0.299 0.000 2.406 212 I HA 0.219 4.336 4.170 -0.088 0.000 0.290 212 I C 0.050 176.317 176.117 0.251 0.000 0.999 212 I CA -1.009 60.459 61.300 0.280 0.000 1.124 212 I CB 2.267 40.388 38.000 0.201 0.000 1.289 212 I HN 0.115 nan 8.210 nan 0.000 0.441 213 V N 5.218 125.290 119.914 0.264 0.000 2.486 213 V HA -0.088 3.979 4.120 -0.088 0.000 0.290 213 V C 1.011 177.122 176.094 0.028 0.000 0.991 213 V CA 0.801 63.108 62.300 0.013 0.000 1.142 213 V CB 0.380 32.277 31.823 0.124 0.000 0.926 213 V HN 0.993 nan 8.190 nan 0.000 0.472 214 S N 5.475 121.078 115.700 -0.162 0.000 2.891 214 S HA 0.295 4.712 4.470 -0.088 0.000 0.247 214 S C 0.054 174.769 174.600 0.192 0.000 1.063 214 S CA 0.062 58.331 58.200 0.114 0.000 0.857 214 S CB 0.571 63.853 63.200 0.137 0.000 0.800 214 S HN 0.905 nan 8.310 nan 0.000 0.540 215 W N -0.429 120.825 121.300 -0.076 0.000 3.161 215 W HA 0.595 5.202 4.660 -0.089 0.000 0.314 215 W C -0.688 175.844 176.519 0.023 0.000 1.245 215 W CA -0.684 56.621 57.345 -0.068 0.000 1.191 215 W CB 0.332 29.716 29.460 -0.127 0.000 1.392 215 W HN 0.427 nan 8.180 nan 0.000 0.568 216 G N 0.587 109.593 108.800 0.343 0.000 2.608 216 G HA2 0.538 4.445 3.960 -0.088 0.000 0.291 216 G HA3 0.538 4.445 3.960 -0.088 0.000 0.291 216 G C -2.007 173.080 174.900 0.312 0.000 1.425 216 G CA -0.840 44.406 45.100 0.242 0.000 0.787 216 G HN 0.513 nan 8.290 nan 0.000 0.484 220 c N 1.017 119.665 118.600 0.079 0.000 3.074 220 c HA 0.741 5.258 4.570 -0.088 0.000 0.224 220 c C 0.083 174.210 174.090 0.062 0.000 1.988 220 c CA -0.724 55.652 56.329 0.078 0.000 1.470 220 c CB -1.469 41.098 42.510 0.095 0.000 2.762 220 c HN 0.595 nan 8.230 nan 0.000 0.502 221 R N 0.154 120.655 120.500 0.001 0.000 2.728 221 R HA 0.219 4.506 4.340 -0.088 0.000 0.259 221 R C -2.115 174.156 176.300 -0.048 0.000 1.057 221 R CA -0.578 55.517 56.100 -0.008 0.000 0.908 221 R CB 0.914 31.218 30.300 0.006 0.000 1.259 221 R HN 0.210 nan 8.270 nan 0.000 0.472 222 D N 0.455 120.837 120.400 -0.031 0.000 2.455 222 D HA 0.307 4.894 4.640 -0.088 0.000 0.241 222 D C 1.322 177.577 176.300 -0.075 0.000 1.138 222 D CA 1.437 55.410 54.000 -0.046 0.000 0.877 222 D CB 0.410 41.205 40.800 -0.009 0.000 1.187 222 D HN 0.783 nan 8.370 nan 0.000 0.451 223 G N 0.914 109.632 108.800 -0.137 0.000 2.143 223 G HA2 -0.272 3.635 3.960 -0.088 0.000 0.248 223 G HA3 -0.272 3.635 3.960 -0.088 0.000 0.248 223 G C 0.064 174.808 174.900 -0.260 0.000 0.991 223 G CA 0.081 45.104 45.100 -0.128 0.000 0.689 223 G HN 0.444 nan 8.290 nan 0.000 0.522 224 K N -0.890 119.233 120.400 -0.462 0.000 2.385 224 K HA 0.714 4.981 4.320 -0.088 0.000 0.248 224 K C -1.012 175.158 176.600 -0.718 0.000 0.955 224 K CA -0.714 55.364 56.287 -0.347 0.000 0.816 224 K CB 1.975 34.435 32.500 -0.067 0.000 1.250 224 K HN 0.143 nan 8.250 nan 0.000 0.434 225 Y N -1.245 119.081 120.300 0.044 0.000 2.605 225 Y HA 0.460 4.957 4.550 -0.088 0.000 0.343 225 Y C 0.760 176.552 175.900 -0.179 0.000 1.036 225 Y CA -0.990 57.046 58.100 -0.107 0.000 1.065 225 Y CB 1.847 40.142 38.460 -0.274 0.000 1.288 225 Y HN 0.714 nan 8.280 nan 0.000 0.481 226 G N 0.573 109.336 108.800 -0.062 0.000 2.448 226 G HA2 0.520 4.427 3.960 -0.088 0.000 0.285 226 G HA3 0.520 4.427 3.960 -0.088 0.000 0.285 226 G C -1.618 172.917 174.900 -0.608 0.000 1.176 226 G CA -0.256 44.720 45.100 -0.206 0.000 0.852 226 G HN 0.303 nan 8.290 nan 0.000 0.530 227 F N -0.147 119.304 119.950 -0.833 0.000 2.480 227 F HA 0.568 5.042 4.527 -0.088 0.000 0.329 227 F C -0.595 174.535 175.800 -1.117 0.000 1.091 227 F CA -0.548 56.872 58.000 -0.967 0.000 0.972 227 F CB 2.176 40.246 39.000 -1.550 0.000 1.150 227 F HN 0.290 nan 8.300 nan 0.000 0.467 228 Y N -0.092 119.855 120.300 -0.588 0.000 2.462 228 Y HA 0.434 4.930 4.550 -0.089 0.000 0.346 228 Y C 0.138 175.765 175.900 -0.454 0.000 0.976 228 Y CA -1.448 56.283 58.100 -0.615 0.000 1.044 228 Y CB 1.755 39.478 38.460 -1.227 0.000 1.230 228 Y HN 0.442 nan 8.280 nan 0.000 0.455 229 T N 2.612 117.146 114.554 -0.035 0.000 2.901 229 T HA -0.013 4.284 4.350 -0.088 0.000 0.301 229 T C -0.264 174.546 174.700 0.183 0.000 1.012 229 T CA -0.162 61.996 62.100 0.098 0.000 1.135 229 T CB -0.016 68.940 68.868 0.148 0.000 0.936 229 T HN 0.475 nan 8.240 nan 0.000 0.539 230 H N 3.542 122.721 119.070 0.182 0.000 2.934 230 H HA 0.186 4.689 4.556 -0.088 0.000 0.273 230 H C 0.825 176.306 175.328 0.254 0.000 1.121 230 H CA -0.293 55.962 56.048 0.344 0.000 1.451 230 H CB 0.495 30.437 29.762 0.300 0.000 1.469 230 H HN 0.380 nan 8.280 nan 0.000 0.476 231 V N 6.286 126.454 119.914 0.423 0.000 2.379 231 V HA -0.244 3.823 4.120 -0.088 0.000 0.245 231 V C 2.182 178.485 176.094 0.348 0.000 1.044 231 V CA 1.516 64.018 62.300 0.335 0.000 1.036 231 V CB -0.814 31.181 31.823 0.287 0.000 0.664 231 V HN 0.617 nan 8.190 nan 0.000 0.453 232 F N 1.495 121.664 119.950 0.366 0.000 2.171 232 F HA -0.154 4.320 4.527 -0.089 0.000 0.300 232 F C 2.533 178.469 175.800 0.227 0.000 1.090 232 F CA 1.612 59.773 58.000 0.269 0.000 1.293 232 F CB -0.315 38.816 39.000 0.218 0.000 1.013 232 F HN -0.026 nan 8.300 nan 0.000 0.486 233 R N 0.069 120.592 120.500 0.039 0.000 2.152 233 R HA -0.089 4.199 4.340 -0.088 0.000 0.232 233 R C 1.789 177.994 176.300 -0.160 0.000 1.117 233 R CA 1.404 57.363 56.100 -0.236 0.000 0.981 233 R CB -0.479 29.658 30.300 -0.271 0.000 0.870 233 R HN 0.368 nan 8.270 nan 0.000 0.451 234 L N 0.273 121.493 121.223 -0.004 0.000 2.628 234 L HA 0.100 4.387 4.340 -0.088 0.000 0.229 234 L C 2.102 179.047 176.870 0.125 0.000 1.137 234 L CA 0.029 54.931 54.840 0.103 0.000 0.909 234 L CB -0.008 42.163 42.059 0.188 0.000 1.137 234 L HN 0.026 nan 8.230 nan 0.000 0.470 235 K N 0.949 121.319 120.400 -0.050 0.000 2.152 235 K HA -0.181 4.087 4.320 -0.088 0.000 0.206 235 K C 1.781 178.357 176.600 -0.041 0.000 1.048 235 K CA 1.171 57.429 56.287 -0.048 0.000 0.933 235 K CB 0.259 32.666 32.500 -0.155 0.000 0.721 235 K HN 0.247 nan 8.250 nan 0.000 0.447 236 K N -0.523 119.846 120.400 -0.053 0.000 2.155 236 K HA -0.177 4.090 4.320 -0.088 0.000 0.203 236 K C 1.836 178.451 176.600 0.025 0.000 1.052 236 K CA 1.053 57.323 56.287 -0.029 0.000 0.948 236 K CB -0.553 31.929 32.500 -0.030 0.000 0.728 236 K HN 0.353 nan 8.250 nan 0.000 0.448 237 W N 2.786 124.055 121.300 -0.052 0.000 2.374 237 W HA -0.049 4.558 4.660 -0.089 0.000 0.288 237 W C 1.685 178.147 176.519 -0.095 0.000 1.218 237 W CA 0.857 58.161 57.345 -0.068 0.000 1.245 237 W CB -0.213 29.229 29.460 -0.031 0.000 1.126 237 W HN -0.107 nan 8.180 nan 0.000 0.545 238 I N 0.550 121.036 120.570 -0.139 0.000 2.142 238 I HA -0.380 3.737 4.170 -0.088 0.000 0.240 238 I C 2.578 178.411 176.117 -0.474 0.000 1.078 238 I CA 1.889 62.949 61.300 -0.399 0.000 1.343 238 I CB -0.848 37.086 38.000 -0.109 0.000 1.046 238 I HN 0.049 nan 8.210 nan 0.000 0.405 239 Q N 0.655 120.281 119.800 -0.290 0.000 2.030 239 Q HA -0.299 3.988 4.340 -0.088 0.000 0.204 239 Q C 2.193 177.999 176.000 -0.323 0.000 0.986 239 Q CA 2.149 57.795 55.803 -0.262 0.000 0.843 239 Q CB -0.138 28.509 28.738 -0.152 0.000 0.904 239 Q HN 0.273 nan 8.270 nan 0.000 0.420 240 K N 0.081 120.292 120.400 -0.314 0.000 2.015 240 K HA -0.221 4.047 4.320 -0.088 0.000 0.216 240 K C 1.981 178.314 176.600 -0.445 0.000 1.052 240 K CA 1.831 57.925 56.287 -0.323 0.000 0.937 240 K CB -0.516 31.830 32.500 -0.257 0.000 0.719 240 K HN 0.242 nan 8.250 nan 0.000 0.446 241 V N -0.102 119.436 119.914 -0.626 0.000 2.295 241 V HA -0.185 3.883 4.120 -0.088 0.000 0.246 241 V C 2.002 177.741 176.094 -0.593 0.000 1.049 241 V CA 1.962 63.885 62.300 -0.629 0.000 1.024 241 V CB -0.432 30.862 31.823 -0.883 0.000 0.648 241 V HN 0.402 nan 8.190 nan 0.000 0.447 242 I N 2.092 122.210 120.570 -0.753 0.000 2.264 242 I HA -0.199 3.918 4.170 -0.088 0.000 0.248 242 I C 2.263 178.176 176.117 -0.341 0.000 1.111 242 I CA 2.336 63.174 61.300 -0.770 0.000 1.382 242 I CB -0.463 37.062 38.000 -0.792 0.000 1.060 242 I HN 0.658 nan 8.210 nan 0.000 0.418 243 D N -0.629 119.586 120.400 -0.307 0.000 2.367 243 D HA -0.180 4.407 4.640 -0.088 0.000 0.207 243 D C 1.931 178.096 176.300 -0.225 0.000 1.034 243 D CA 0.191 54.073 54.000 -0.197 0.000 0.861 243 D CB -0.303 40.401 40.800 -0.159 0.000 0.943 243 D HN 0.368 nan 8.370 nan 0.000 0.515 244 Q N -0.712 118.862 119.800 -0.377 0.000 2.398 244 Q HA 0.043 4.331 4.340 -0.088 0.000 0.204 244 Q C 0.004 175.654 176.000 -0.583 0.000 0.932 244 Q CA 0.619 56.068 55.803 -0.590 0.000 0.916 244 Q CB 0.080 28.279 28.738 -0.898 0.000 1.024 244 Q HN 0.327 nan 8.270 nan 0.000 0.504 245 F N -1.593 118.332 119.950 -0.042 0.000 2.825 245 F HA 0.477 4.951 4.527 -0.088 0.000 0.322 245 F C 0.828 176.771 175.800 0.239 0.000 1.127 245 F CA 0.121 58.183 58.000 0.103 0.000 1.164 245 F CB 1.568 40.651 39.000 0.138 0.000 1.101 245 F HN 0.165 nan 8.300 nan 0.000 0.529 246 G N -0.075 108.948 108.800 0.372 0.000 1.924 246 G HA2 0.094 4.001 3.960 -0.088 0.000 0.077 246 G HA3 0.094 4.001 3.960 -0.088 0.000 0.077 246 G C -0.063 175.094 174.900 0.428 0.000 1.448 246 G CA 0.038 45.389 45.100 0.419 0.000 1.087 246 G HN 0.263 nan 8.290 nan 0.000 0.304 247 E N 0.000 120.735 120.200 0.891 0.000 2.725 247 E HA 0.000 4.297 4.350 -0.088 0.000 0.291 247 E CA 0.000 56.870 56.400 0.784 0.000 0.976 247 E CB 0.000 29.831 29.700 0.218 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440