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 2zfq_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 ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 6.122 126.070 119.914 0.057 0.000 2.370 17 V HA 0.475 4.561 4.120 -0.057 0.000 0.279 17 V C 0.702 176.829 176.094 0.054 0.000 1.029 17 V CA -0.304 62.026 62.300 0.051 0.000 0.870 17 V CB 1.249 33.102 31.823 0.049 0.000 0.984 17 V HN 0.842 nan 8.190 nan 0.000 0.451 18 E N 1.835 122.060 120.200 0.042 0.000 2.694 18 E HA -0.163 4.153 4.350 -0.057 0.000 0.272 18 E C 0.549 177.175 176.600 0.043 0.000 1.040 18 E CA 0.996 57.419 56.400 0.038 0.000 0.809 18 E CB -1.203 28.521 29.700 0.041 0.000 1.389 18 E HN 0.992 nan 8.360 nan 0.000 0.413 19 G N -0.628 108.195 108.800 0.037 0.000 2.606 19 G HA2 0.691 4.616 3.960 -0.057 0.000 0.262 19 G HA3 0.691 4.616 3.960 -0.057 0.000 0.262 19 G C -0.156 174.755 174.900 0.018 0.000 1.394 19 G CA 0.276 45.395 45.100 0.032 0.000 1.044 19 G HN 0.124 nan 8.290 nan 0.000 0.553 20 S N -0.959 114.746 115.700 0.009 0.000 2.661 20 S HA 0.476 4.912 4.470 -0.057 0.000 0.285 20 S C -1.677 172.921 174.600 -0.004 0.000 1.138 20 S CA -0.776 57.428 58.200 0.006 0.000 0.855 20 S CB 1.824 65.030 63.200 0.010 0.000 1.136 20 S HN 0.485 nan 8.310 nan 0.000 0.484 21 D N 1.837 122.241 120.400 0.007 0.000 2.424 21 D HA 0.459 5.065 4.640 -0.057 0.000 0.244 21 D C 0.326 176.643 176.300 0.027 0.000 1.134 21 D CA 0.159 54.167 54.000 0.013 0.000 0.881 21 D CB 0.539 41.366 40.800 0.045 0.000 1.191 21 D HN 0.693 nan 8.370 nan 0.000 0.445 22 A N 2.639 125.479 122.820 0.033 0.000 2.425 22 A HA 0.112 4.397 4.320 -0.057 0.000 0.242 22 A C 0.572 178.207 177.584 0.085 0.000 1.077 22 A CA -0.202 51.855 52.037 0.033 0.000 0.781 22 A CB 0.196 19.197 19.000 0.002 0.000 1.020 22 A HN 0.552 nan 8.150 nan 0.000 0.494 23 E N 0.408 120.599 120.200 -0.014 0.000 2.374 23 E HA 0.227 4.542 4.350 -0.057 0.000 0.260 23 E C -0.196 176.318 176.600 -0.144 0.000 1.101 23 E CA -0.606 55.756 56.400 -0.063 0.000 0.907 23 E CB 0.517 30.175 29.700 -0.070 0.000 1.014 23 E HN 0.463 nan 8.360 nan 0.000 0.427 24 I N 1.926 122.363 120.570 -0.222 0.000 2.683 24 I HA -0.032 4.104 4.170 -0.057 0.000 0.286 24 I C 1.531 177.571 176.117 -0.128 0.000 1.175 24 I CA 1.028 62.182 61.300 -0.243 0.000 1.429 24 I CB -0.436 37.455 38.000 -0.182 0.000 1.371 24 I HN 0.911 nan 8.210 nan 0.000 0.569 25 G N 5.447 114.192 108.800 -0.092 0.000 2.155 25 G HA2 -0.359 3.566 3.960 -0.057 0.000 0.257 25 G HA3 -0.359 3.566 3.960 -0.057 0.000 0.257 25 G C 1.000 175.726 174.900 -0.289 0.000 0.983 25 G CA 0.672 45.677 45.100 -0.158 0.000 0.676 25 G HN 0.644 nan 8.290 nan 0.000 0.528 26 M N -0.024 119.409 119.600 -0.279 0.000 2.319 26 M HA 0.179 4.625 4.480 -0.057 0.000 0.265 26 M C 0.783 176.721 176.300 -0.604 0.000 1.068 26 M CA 1.874 56.962 55.300 -0.354 0.000 1.118 26 M CB 0.243 32.702 32.600 -0.236 0.000 1.395 26 M HN 0.150 nan 8.290 nan 0.000 0.435 27 S N 1.023 116.327 115.700 -0.660 0.000 2.235 27 S HA 0.302 4.738 4.470 -0.057 0.000 0.152 27 S C -2.097 171.879 174.600 -1.041 0.000 1.649 27 S CA -0.947 56.640 58.200 -1.021 0.000 1.277 27 S CB 0.968 63.825 63.200 -0.572 0.000 1.299 27 S HN 0.317 nan 8.310 nan 0.000 0.388 28 P HA 0.053 nan 4.420 nan 0.000 0.245 28 P C 0.534 177.656 177.300 -0.297 0.000 1.212 28 P CA 0.198 62.972 63.100 -0.543 0.000 0.774 28 P CB -0.260 31.191 31.700 -0.415 0.000 0.999 29 W N -0.823 120.465 121.300 -0.020 0.000 3.197 29 W HA 0.384 5.015 4.660 -0.049 0.000 0.274 29 W C 0.620 177.165 176.519 0.043 0.000 1.297 29 W CA -0.576 56.771 57.345 0.003 0.000 1.662 29 W CB -1.380 28.073 29.460 -0.012 0.000 1.106 29 W HN -0.147 nan 8.180 nan 0.000 0.663 30 Q N 2.213 122.027 119.800 0.024 0.000 2.311 30 Q HA 0.306 4.612 4.340 -0.057 0.000 0.272 30 Q C -0.765 175.377 176.000 0.236 0.000 1.012 30 Q CA 0.226 56.095 55.803 0.110 0.000 0.891 30 Q CB 0.931 29.619 28.738 -0.082 0.000 1.201 30 Q HN 0.112 nan 8.270 nan 0.000 0.391 31 V N 5.611 125.703 119.914 0.297 0.000 2.680 31 V HA 0.445 4.531 4.120 -0.057 0.000 0.309 31 V C -0.383 175.963 176.094 0.420 0.000 1.052 31 V CA -0.865 61.622 62.300 0.312 0.000 0.908 31 V CB 1.905 33.869 31.823 0.236 0.000 1.001 31 V HN 0.931 nan 8.190 nan 0.000 0.431 32 M N 5.134 124.921 119.600 0.311 0.000 2.149 32 M HA 0.538 4.984 4.480 -0.057 0.000 0.342 32 M C -1.311 175.086 176.300 0.161 0.000 1.068 32 M CA -0.575 54.852 55.300 0.211 0.000 0.991 32 M CB 0.966 33.436 32.600 -0.216 0.000 1.596 32 M HN 0.521 nan 8.290 nan 0.000 0.439 33 L N 5.578 126.912 121.223 0.184 0.000 2.319 33 L HA 0.373 4.679 4.340 -0.057 0.000 0.280 33 L C -1.010 175.979 176.870 0.197 0.000 1.099 33 L CA -0.006 54.928 54.840 0.156 0.000 0.828 33 L CB 0.337 42.463 42.059 0.112 0.000 1.150 33 L HN 0.697 nan 8.230 nan 0.000 0.442 34 F N 3.651 123.596 119.950 -0.009 0.000 2.539 34 F HA 0.441 4.945 4.527 -0.039 0.000 0.318 34 F C 0.492 176.277 175.800 -0.024 0.000 1.135 34 F CA -0.698 57.284 58.000 -0.030 0.000 0.915 34 F CB 1.529 40.499 39.000 -0.051 0.000 1.176 34 F HN 0.448 nan 8.300 nan 0.000 0.440 35 R N 1.767 121.958 120.500 -0.516 0.000 2.983 35 R HA 0.271 4.576 4.340 -0.057 0.000 0.241 35 R C -0.201 175.841 176.300 -0.431 0.000 1.202 35 R CA -0.327 55.544 56.100 -0.382 0.000 1.080 35 R CB 0.529 30.627 30.300 -0.335 0.000 1.019 35 R HN 0.628 nan 8.270 nan 0.000 0.527 36 S N 1.650 117.279 115.700 -0.118 0.000 2.481 36 S HA 0.131 4.567 4.470 -0.057 0.000 0.282 36 S C -1.934 172.606 174.600 -0.101 0.000 1.243 36 S CA -1.305 56.838 58.200 -0.096 0.000 1.078 36 S CB 0.274 63.439 63.200 -0.058 0.000 0.916 36 S HN 0.304 nan 8.310 nan 0.000 0.495 37 P HA 0.172 nan 4.420 nan 0.000 0.275 37 P C -1.046 176.130 177.300 -0.207 0.000 1.228 37 P CA -0.505 62.527 63.100 -0.114 0.000 0.786 37 P CB 0.485 32.132 31.700 -0.087 0.000 0.927 38 Q N 1.892 121.573 119.800 -0.198 0.000 2.348 38 Q HA 0.154 4.460 4.340 -0.057 0.000 0.251 38 Q C 0.403 176.143 176.000 -0.433 0.000 1.113 38 Q CA 0.203 55.771 55.803 -0.392 0.000 0.902 38 Q CB 0.281 29.034 28.738 0.024 0.000 1.333 38 Q HN 0.515 nan 8.270 nan 0.000 0.457 39 E N 1.683 121.418 120.200 -0.775 0.000 2.449 39 E HA 0.367 4.682 4.350 -0.057 0.000 0.278 39 E C -1.275 175.094 176.600 -0.385 0.000 0.992 39 E CA -1.135 55.037 56.400 -0.379 0.000 0.807 39 E CB 0.953 30.546 29.700 -0.180 0.000 1.350 39 E HN 0.295 nan 8.360 nan 0.000 0.462 40 L N 1.742 122.953 121.223 -0.020 0.000 2.455 40 L HA 0.151 4.456 4.340 -0.057 0.000 0.272 40 L C -0.104 176.774 176.870 0.014 0.000 1.174 40 L CA 0.148 55.035 54.840 0.077 0.000 0.869 40 L CB 0.549 42.674 42.059 0.111 0.000 1.130 40 L HN 0.851 nan 8.230 nan 0.000 0.474 41 L N 4.015 125.258 121.223 0.034 0.000 2.262 41 L HA 0.295 4.601 4.340 -0.057 0.000 0.197 41 L C 0.237 177.151 176.870 0.073 0.000 1.073 41 L CA 0.628 55.483 54.840 0.025 0.000 0.800 41 L CB 0.491 42.551 42.059 0.000 0.000 0.987 41 L HN 0.777 nan 8.230 nan 0.000 0.470 42 c N -2.586 116.081 118.600 0.111 0.000 3.295 42 c HA 0.617 5.153 4.570 -0.057 0.000 0.341 42 c C 0.277 174.489 174.090 0.203 0.000 1.418 42 c CA -0.799 55.607 56.329 0.128 0.000 1.240 42 c CB 0.878 43.421 42.510 0.056 0.000 1.562 42 c HN 0.453 nan 8.230 nan 0.000 0.457 43 G N 0.075 109.001 108.800 0.210 0.000 2.531 43 G HA2 0.911 4.836 3.960 -0.057 0.000 0.313 43 G HA3 0.911 4.836 3.960 -0.057 0.000 0.313 43 G C -0.610 174.410 174.900 0.200 0.000 1.238 43 G CA 0.406 45.661 45.100 0.258 0.000 0.994 43 G HN 1.790 nan 8.290 nan 0.000 0.493 44 A N -1.252 121.700 122.820 0.220 0.000 2.456 44 A HA 0.794 5.079 4.320 -0.057 0.000 0.294 44 A C -0.519 177.203 177.584 0.230 0.000 1.057 44 A CA 0.222 52.382 52.037 0.205 0.000 0.623 44 A CB 0.733 19.846 19.000 0.189 0.000 1.338 44 A HN 2.220 nan 8.150 nan 0.000 0.464 45 S N -0.734 115.103 115.700 0.229 0.000 2.546 45 S HA 0.675 5.111 4.470 -0.057 0.000 0.274 45 S C -1.317 173.427 174.600 0.239 0.000 1.121 45 S CA -0.556 57.796 58.200 0.254 0.000 0.887 45 S CB 1.419 64.761 63.200 0.236 0.000 1.094 45 S HN 1.952 nan 8.310 nan 0.000 0.474 46 L N 3.242 124.621 121.223 0.260 0.000 2.260 46 L HA 0.572 4.878 4.340 -0.057 0.000 0.289 46 L C 0.464 177.445 176.870 0.186 0.000 1.057 46 L CA -0.350 54.627 54.840 0.228 0.000 0.811 46 L CB 0.494 42.681 42.059 0.213 0.000 1.184 46 L HN 0.856 nan 8.230 nan 0.000 0.429 47 I N 1.249 121.936 120.570 0.194 0.000 4.082 47 I HA 0.443 4.579 4.170 -0.057 0.000 0.337 47 I C 0.256 176.466 176.117 0.154 0.000 1.352 47 I CA 0.233 61.616 61.300 0.137 0.000 1.097 47 I CB 0.002 38.080 38.000 0.130 0.000 1.048 47 I HN 0.588 nan 8.210 nan 0.000 0.393 48 S N 0.223 116.065 115.700 0.238 0.000 2.669 48 S HA 0.171 4.607 4.470 -0.057 0.000 0.266 48 S C -0.303 174.531 174.600 0.390 0.000 1.149 48 S CA -0.034 58.348 58.200 0.302 0.000 0.842 48 S CB 0.714 64.095 63.200 0.301 0.000 1.160 48 S HN 0.238 nan 8.310 nan 0.000 0.487 49 D N -0.233 120.398 120.400 0.385 0.000 2.371 49 D HA 0.080 4.686 4.640 -0.057 0.000 0.221 49 D C 1.106 177.493 176.300 0.146 0.000 0.986 49 D CA 0.489 54.650 54.000 0.267 0.000 0.899 49 D CB -0.136 40.607 40.800 -0.095 0.000 0.902 49 D HN 0.507 nan 8.370 nan 0.000 0.530 50 R N -1.877 118.703 120.500 0.134 0.000 2.541 50 R HA 0.221 4.527 4.340 -0.057 0.000 0.332 50 R C -0.822 175.347 176.300 -0.218 0.000 0.951 50 R CA -0.370 55.693 56.100 -0.061 0.000 1.136 50 R CB 0.626 30.827 30.300 -0.165 0.000 1.449 50 R HN 0.077 nan 8.270 nan 0.000 0.531 51 W N 0.305 121.672 121.300 0.111 0.000 2.785 51 W HA 0.494 5.120 4.660 -0.057 0.000 0.333 51 W C -0.684 175.906 176.519 0.119 0.000 1.062 51 W CA -0.655 56.754 57.345 0.106 0.000 1.233 51 W CB 1.781 31.290 29.460 0.081 0.000 1.413 51 W HN -0.371 nan 8.180 nan 0.000 0.489 52 V N 4.428 124.563 119.914 0.368 0.000 2.604 52 V HA 0.467 4.552 4.120 -0.057 0.000 0.305 52 V C -0.969 175.305 176.094 0.300 0.000 1.043 52 V CA -1.076 61.392 62.300 0.280 0.000 0.888 52 V CB 1.693 33.637 31.823 0.203 0.000 0.995 52 V HN 0.356 nan 8.190 nan 0.000 0.429 53 L N 4.115 125.492 121.223 0.257 0.000 2.317 53 L HA 0.875 5.181 4.340 -0.057 0.000 0.281 53 L C -0.010 176.988 176.870 0.213 0.000 1.024 53 L CA 0.903 55.892 54.840 0.248 0.000 0.810 53 L CB 1.867 44.063 42.059 0.227 0.000 1.240 53 L HN 0.878 nan 8.230 nan 0.000 0.427 54 T N 2.806 117.477 114.554 0.195 0.000 2.647 54 T HA 0.816 5.131 4.350 -0.057 0.000 0.295 54 T C -1.295 173.461 174.700 0.094 0.000 1.126 54 T CA -0.054 62.128 62.100 0.136 0.000 1.040 54 T CB 1.115 70.045 68.868 0.103 0.000 1.472 54 T HN 0.840 nan 8.240 nan 0.000 0.500 55 A N 0.565 123.390 122.820 0.007 0.000 2.327 55 A HA 0.717 5.003 4.320 -0.057 0.000 0.283 55 A C 1.489 178.963 177.584 -0.183 0.000 1.127 55 A CA 0.254 52.250 52.037 -0.068 0.000 0.810 55 A CB 0.267 19.191 19.000 -0.126 0.000 1.066 55 A HN 1.197 nan 8.150 nan 0.000 0.492 56 A N 1.387 124.054 122.820 -0.256 0.000 1.933 56 A HA -0.176 4.110 4.320 -0.057 0.000 0.218 56 A C 1.820 179.188 177.584 -0.360 0.000 1.175 56 A CA 1.841 53.593 52.037 -0.474 0.000 0.628 56 A CB -1.051 17.262 19.000 -1.144 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.444 57 H N -1.623 117.337 119.070 -0.185 0.000 2.518 57 H HA -0.101 4.421 4.556 -0.057 0.000 0.289 57 H C 1.852 177.200 175.328 0.033 0.000 1.051 57 H CA 1.405 57.486 56.048 0.056 0.000 1.280 57 H CB -0.864 28.997 29.762 0.165 0.000 1.380 57 H HN 0.420 nan 8.280 nan 0.000 0.566 58 c N 1.147 119.522 118.600 -0.374 0.000 2.432 58 c HA 0.138 4.673 4.570 -0.057 0.000 0.280 58 c C 1.541 175.586 174.090 -0.074 0.000 1.353 58 c CA 0.093 56.293 56.329 -0.215 0.000 1.766 58 c CB -0.807 41.581 42.510 -0.204 0.000 1.924 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N -0.980 120.201 121.223 -0.070 0.000 2.304 59 L HA 0.429 4.735 4.340 -0.057 0.000 0.268 59 L C 0.330 177.184 176.870 -0.027 0.000 1.010 59 L CA -0.091 54.725 54.840 -0.040 0.000 0.813 59 L CB 1.268 43.305 42.059 -0.037 0.000 1.315 59 L HN -0.113 nan 8.230 nan 0.000 0.445 60 T N -1.205 113.325 114.554 -0.041 0.000 2.912 60 T HA 0.170 4.485 4.350 -0.057 0.000 0.280 60 T C 0.814 175.487 174.700 -0.045 0.000 0.989 60 T CA -0.320 61.753 62.100 -0.045 0.000 0.995 60 T CB 1.304 70.147 68.868 -0.043 0.000 1.077 60 T HN 0.643 nan 8.240 nan 0.000 0.531 61 E N 1.445 121.612 120.200 -0.056 0.000 2.048 61 E HA -0.162 4.154 4.350 -0.057 0.000 0.202 61 E C 1.746 178.322 176.600 -0.040 0.000 1.021 61 E CA 1.826 58.192 56.400 -0.056 0.000 0.825 61 E CB -0.123 29.533 29.700 -0.074 0.000 0.756 61 E HN 0.467 nan 8.360 nan 0.000 0.454 62 N N 0.800 119.477 118.700 -0.038 0.000 2.609 62 N HA -0.088 4.618 4.740 -0.057 0.000 0.190 62 N C 0.385 175.878 175.510 -0.027 0.000 1.157 62 N CA 0.573 53.605 53.050 -0.030 0.000 0.918 62 N CB 0.017 38.486 38.487 -0.030 0.000 0.978 62 N HN 0.157 nan 8.380 nan 0.000 0.448 63 D N -0.035 120.346 120.400 -0.031 0.000 2.347 63 D HA 0.113 4.718 4.640 -0.057 0.000 0.213 63 D C 0.337 176.617 176.300 -0.033 0.000 0.985 63 D CA 0.452 54.430 54.000 -0.036 0.000 0.879 63 D CB 0.580 41.356 40.800 -0.041 0.000 0.919 63 D HN 0.240 nan 8.370 nan 0.000 0.526 64 L N -0.185 121.029 121.223 -0.016 0.000 2.350 64 L HA 0.531 4.836 4.340 -0.057 0.000 0.260 64 L C -0.660 176.232 176.870 0.037 0.000 1.015 64 L CA -0.912 53.932 54.840 0.006 0.000 0.821 64 L CB 2.314 44.377 42.059 0.007 0.000 1.370 64 L HN -0.335 nan 8.230 nan 0.000 0.416 65 L N 0.978 122.253 121.223 0.088 0.000 2.370 65 L HA 0.647 4.953 4.340 -0.057 0.000 0.266 65 L C -0.856 176.085 176.870 0.117 0.000 1.002 65 L CA -0.900 54.002 54.840 0.104 0.000 0.818 65 L CB 2.582 44.726 42.059 0.143 0.000 1.325 65 L HN 0.193 nan 8.230 nan 0.000 0.418 66 V N 2.358 122.322 119.914 0.083 0.000 2.394 66 V HA 0.470 4.556 4.120 -0.057 0.000 0.282 66 V C -0.260 175.871 176.094 0.061 0.000 1.031 66 V CA -0.486 61.866 62.300 0.086 0.000 0.881 66 V CB 1.582 33.454 31.823 0.082 0.000 0.982 66 V HN 0.645 nan 8.190 nan 0.000 0.451 67 R N 5.940 126.467 120.500 0.045 0.000 2.360 67 R HA 0.680 4.986 4.340 -0.057 0.000 0.318 67 R C -1.167 175.161 176.300 0.048 0.000 0.950 67 R CA -0.423 55.673 56.100 -0.006 0.000 0.837 67 R CB 1.663 31.880 30.300 -0.139 0.000 1.165 67 R HN 0.584 nan 8.270 nan 0.000 0.458 68 I N 0.506 121.117 120.570 0.069 0.000 2.530 68 I HA 0.453 4.588 4.170 -0.057 0.000 0.297 68 I C 0.995 177.170 176.117 0.097 0.000 1.011 68 I CA -0.651 60.718 61.300 0.115 0.000 1.107 68 I CB 2.127 40.206 38.000 0.132 0.000 1.285 68 I HN 0.864 nan 8.210 nan 0.000 0.436 69 G N 3.243 112.116 108.800 0.121 0.000 2.136 69 G HA2 -0.216 3.710 3.960 -0.057 0.000 0.242 69 G HA3 -0.216 3.710 3.960 -0.057 0.000 0.242 69 G C 0.091 175.037 174.900 0.077 0.000 0.989 69 G CA -0.323 44.843 45.100 0.111 0.000 0.682 69 G HN 0.593 nan 8.290 nan 0.000 0.522 70 K N -1.218 119.268 120.400 0.142 0.000 2.098 70 K HA 0.577 4.863 4.320 -0.057 0.000 0.257 70 K C 0.778 177.591 176.600 0.355 0.000 0.999 70 K CA -0.294 56.083 56.287 0.150 0.000 0.924 70 K CB 1.151 33.665 32.500 0.023 0.000 1.028 70 K HN 0.321 nan 8.250 nan 0.000 0.466 71 H N -0.419 118.748 119.070 0.161 0.000 2.067 71 H HA 0.124 4.634 4.556 -0.076 0.000 0.220 71 H C 0.070 175.572 175.328 0.290 0.000 0.883 71 H CA 0.242 56.411 56.048 0.201 0.000 1.042 71 H CB 0.299 30.085 29.762 0.041 0.000 1.305 71 H HN 0.461 nan 8.280 nan 0.000 0.430 72 S N 1.086 116.823 115.700 0.061 0.000 2.549 72 S HA 0.063 4.499 4.470 -0.057 0.000 0.283 72 S C 1.484 176.000 174.600 -0.141 0.000 1.320 72 S CA -0.092 58.086 58.200 -0.038 0.000 1.058 72 S CB 0.573 63.744 63.200 -0.047 0.000 0.882 72 S HN 0.531 nan 8.310 nan 0.000 0.498 73 R N 2.197 122.610 120.500 -0.144 0.000 2.075 73 R HA -0.095 4.210 4.340 -0.057 0.000 0.230 73 R C 2.101 178.221 176.300 -0.301 0.000 1.140 73 R CA 2.342 58.207 56.100 -0.392 0.000 0.928 73 R CB -0.903 29.349 30.300 -0.079 0.000 0.834 73 R HN 0.855 nan 8.270 nan 0.000 0.429 74 T N -2.067 112.403 114.554 -0.139 0.000 3.051 74 T HA 0.219 4.535 4.350 -0.057 0.000 0.255 74 T C 1.176 175.824 174.700 -0.086 0.000 1.085 74 T CA 0.391 62.438 62.100 -0.087 0.000 1.109 74 T CB -0.329 68.524 68.868 -0.026 0.000 0.921 74 T HN 0.334 nan 8.240 nan 0.000 0.488 75 R N 0.494 120.941 120.500 -0.087 0.000 2.594 75 R HA 0.539 4.845 4.340 -0.057 0.000 0.272 75 R C -0.011 176.253 176.300 -0.060 0.000 1.074 75 R CA -0.545 55.521 56.100 -0.057 0.000 1.105 75 R CB -0.614 29.652 30.300 -0.057 0.000 1.008 75 R HN 0.546 nan 8.270 nan 0.000 0.472 76 Y N 0.869 121.089 120.300 -0.134 0.000 2.488 76 Y HA 0.649 5.173 4.550 -0.043 0.000 0.385 76 Y C 0.525 176.356 175.900 -0.115 0.000 1.371 76 Y CA -0.841 57.170 58.100 -0.147 0.000 1.712 76 Y CB 0.951 39.338 38.460 -0.123 0.000 1.715 76 Y HN 0.800 nan 8.280 nan 0.000 0.607 77 R N 1.255 121.316 120.500 -0.732 0.000 2.633 77 R HA 0.194 4.500 4.340 -0.057 0.000 0.256 77 R C -1.026 175.103 176.300 -0.285 0.000 1.131 77 R CA -0.173 55.608 56.100 -0.531 0.000 0.994 77 R CB 0.464 30.623 30.300 -0.235 0.000 1.261 77 R HN 0.856 nan 8.270 nan 0.000 0.446 78 N N 1.769 120.352 118.700 -0.195 0.000 2.965 78 N HA -0.204 4.502 4.740 -0.057 0.000 0.232 78 N C 0.061 175.497 175.510 -0.123 0.000 0.913 78 N CA 2.036 55.022 53.050 -0.107 0.000 0.981 78 N CB -1.007 37.434 38.487 -0.078 0.000 1.077 78 N HN 0.631 nan 8.380 nan 0.000 0.589 79 I N -0.223 120.221 120.570 -0.211 0.000 3.669 79 I HA 0.036 4.172 4.170 -0.057 0.000 0.255 79 I C 0.848 176.868 176.117 -0.162 0.000 1.144 79 I CA -0.198 60.947 61.300 -0.259 0.000 1.447 79 I CB 0.062 37.785 38.000 -0.462 0.000 1.622 79 I HN 0.112 nan 8.210 nan 0.000 0.435 80 E N 2.861 122.938 120.200 -0.205 0.000 2.392 80 E HA 0.216 4.532 4.350 -0.057 0.000 0.259 80 E C -0.829 175.748 176.600 -0.038 0.000 1.108 80 E CA -0.364 55.973 56.400 -0.105 0.000 0.916 80 E CB 0.701 30.319 29.700 -0.137 0.000 0.989 80 E HN -0.089 nan 8.360 nan 0.000 0.432 81 K N 1.737 122.150 120.400 0.022 0.000 2.270 81 K HA 0.504 4.790 4.320 -0.057 0.000 0.255 81 K C -0.702 175.929 176.600 0.053 0.000 0.936 81 K CA -0.746 55.572 56.287 0.052 0.000 0.809 81 K CB 1.562 34.105 32.500 0.071 0.000 1.131 81 K HN 0.544 nan 8.250 nan 0.000 0.427 82 I N 1.674 122.279 120.570 0.058 0.000 2.406 82 I HA 0.334 4.469 4.170 -0.057 0.000 0.290 82 I C -0.308 175.830 176.117 0.034 0.000 0.999 82 I CA -0.575 60.749 61.300 0.040 0.000 1.124 82 I CB 1.948 39.967 38.000 0.031 0.000 1.289 82 I HN 0.337 nan 8.210 nan 0.000 0.441 83 S N 6.409 122.130 115.700 0.035 0.000 2.566 83 S HA 0.653 5.089 4.470 -0.057 0.000 0.298 83 S C -0.395 174.217 174.600 0.019 0.000 1.083 83 S CA -0.816 57.399 58.200 0.025 0.000 0.978 83 S CB 2.344 65.561 63.200 0.028 0.000 1.073 83 S HN 0.467 nan 8.310 nan 0.000 0.491 84 M N 2.021 121.623 119.600 0.003 0.000 2.367 84 M HA 0.421 4.867 4.480 -0.057 0.000 0.339 84 M C -1.243 175.041 176.300 -0.027 0.000 1.177 84 M CA -0.676 54.619 55.300 -0.008 0.000 1.068 84 M CB 0.657 33.249 32.600 -0.014 0.000 1.602 84 M HN 0.382 nan 8.290 nan 0.000 0.457 85 L N 1.771 122.975 121.223 -0.032 0.000 2.292 85 L HA 0.178 4.484 4.340 -0.057 0.000 0.284 85 L C 1.143 177.966 176.870 -0.077 0.000 1.065 85 L CA 0.357 55.163 54.840 -0.057 0.000 0.806 85 L CB 0.897 42.926 42.059 -0.049 0.000 1.175 85 L HN 0.756 nan 8.230 nan 0.000 0.431 86 E N 2.468 122.604 120.200 -0.108 0.000 2.042 86 E HA -0.005 4.310 4.350 -0.057 0.000 0.189 86 E C 0.058 176.571 176.600 -0.144 0.000 0.974 86 E CA 0.728 57.060 56.400 -0.113 0.000 0.806 86 E CB 0.494 30.119 29.700 -0.126 0.000 0.769 86 E HN 0.461 nan 8.360 nan 0.000 0.451 87 K N -0.184 120.097 120.400 -0.198 0.000 2.557 87 K HA 0.397 4.683 4.320 -0.057 0.000 0.261 87 K C -1.857 174.520 176.600 -0.372 0.000 0.932 87 K CA -0.333 55.762 56.287 -0.320 0.000 0.829 87 K CB 1.437 33.684 32.500 -0.422 0.000 1.358 87 K HN 0.015 nan 8.250 nan 0.000 0.430 88 I N 4.231 124.558 120.570 -0.405 0.000 2.377 88 I HA 0.376 4.512 4.170 -0.057 0.000 0.293 88 I C -1.014 174.838 176.117 -0.442 0.000 0.987 88 I CA -0.830 60.314 61.300 -0.260 0.000 1.185 88 I CB 1.021 38.953 38.000 -0.112 0.000 1.341 88 I HN 0.557 nan 8.210 nan 0.000 0.455 89 Y N 6.425 126.810 120.300 0.142 0.000 2.326 89 Y HA 0.533 5.049 4.550 -0.058 0.000 0.331 89 Y C -0.070 176.048 175.900 0.363 0.000 0.962 89 Y CA -0.631 57.603 58.100 0.224 0.000 1.167 89 Y CB 1.143 39.737 38.460 0.224 0.000 1.148 89 Y HN 0.296 nan 8.280 nan 0.000 0.463 90 I N 3.402 124.199 120.570 0.378 0.000 2.392 90 I HA 0.162 4.297 4.170 -0.057 0.000 0.295 90 I C 0.314 176.507 176.117 0.127 0.000 0.985 90 I CA -0.943 60.484 61.300 0.212 0.000 1.221 90 I CB 0.889 38.961 38.000 0.121 0.000 1.366 90 I HN 0.617 nan 8.210 nan 0.000 0.467 91 H N 8.462 127.294 119.070 -0.397 0.000 3.167 91 H HA -0.002 4.520 4.556 -0.058 0.000 0.306 91 H C -1.564 173.648 175.328 -0.193 0.000 0.965 91 H CA -0.722 54.872 56.048 -0.756 0.000 1.408 91 H CB 1.145 30.406 29.762 -0.834 0.000 1.406 91 H HN 0.355 nan 8.280 nan 0.000 0.576 92 P HA -0.045 nan 4.420 nan 0.000 0.226 92 P C 0.507 177.903 177.300 0.161 0.000 1.153 92 P CA 0.970 64.154 63.100 0.139 0.000 0.777 92 P CB 0.340 32.112 31.700 0.120 0.000 0.794 93 R N -1.414 119.205 120.500 0.197 0.000 2.507 93 R HA 0.124 4.429 4.340 -0.057 0.000 0.298 93 R C 0.149 176.459 176.300 0.016 0.000 0.999 93 R CA -0.723 55.422 56.100 0.073 0.000 1.082 93 R CB -0.357 29.968 30.300 0.042 0.000 1.246 93 R HN 0.090 nan 8.270 nan 0.000 0.553 94 Y N 2.450 122.725 120.300 -0.042 0.000 2.804 94 Y HA -0.090 4.426 4.550 -0.056 0.000 0.338 94 Y C 0.043 175.930 175.900 -0.022 0.000 1.252 94 Y CA -0.419 57.660 58.100 -0.035 0.000 1.576 94 Y CB -0.037 38.465 38.460 0.071 0.000 1.223 94 Y HN -0.077 nan 8.280 nan 0.000 0.536 95 N N 8.649 127.156 118.700 -0.321 0.000 2.918 95 N HA 0.024 4.730 4.740 -0.057 0.000 0.247 95 N C -0.263 174.887 175.510 -0.600 0.000 1.117 95 N CA -0.510 52.250 53.050 -0.484 0.000 1.005 95 N CB -0.243 38.067 38.487 -0.296 0.000 1.297 95 N HN 0.795 nan 8.380 nan 0.000 0.513 96 W N 3.301 124.097 121.300 -0.840 0.000 2.979 96 W HA 0.183 4.809 4.660 -0.056 0.000 0.425 96 W C 0.900 177.221 176.519 -0.330 0.000 0.884 96 W CA -0.588 56.381 57.345 -0.626 0.000 2.044 96 W CB -0.808 28.308 29.460 -0.574 0.000 0.872 96 W HN 0.499 nan 8.180 nan 0.000 0.759 97 E N 3.177 123.181 120.200 -0.327 0.000 2.170 97 E HA -0.361 3.955 4.350 -0.057 0.000 0.229 97 E C 1.085 177.501 176.600 -0.306 0.000 1.074 97 E CA 3.009 59.246 56.400 -0.271 0.000 0.930 97 E CB -0.169 29.381 29.700 -0.249 0.000 0.806 97 E HN 0.446 nan 8.360 nan 0.000 0.478 98 N N -1.268 117.236 118.700 -0.326 0.000 2.142 98 N HA 0.027 4.733 4.740 -0.057 0.000 0.233 98 N C 0.083 175.343 175.510 -0.417 0.000 1.335 98 N CA 0.152 52.939 53.050 -0.438 0.000 0.837 98 N CB 0.517 38.800 38.487 -0.340 0.000 1.238 98 N HN 0.202 nan 8.380 nan 0.000 0.501 99 L N 0.432 121.504 121.223 -0.251 0.000 4.291 99 L HA -0.196 4.110 4.340 -0.057 0.000 0.413 99 L C -0.501 176.417 176.870 0.081 0.000 1.162 99 L CA 0.333 55.158 54.840 -0.024 0.000 0.961 99 L CB -2.299 39.725 42.059 -0.059 0.000 2.095 99 L HN 0.396 nan 8.230 nan 0.000 0.838 100 D N 1.602 121.989 120.400 -0.021 0.000 2.525 100 D HA 0.144 4.750 4.640 -0.057 0.000 0.235 100 D C 0.864 177.184 176.300 0.033 0.000 1.137 100 D CA 0.572 54.576 54.000 0.007 0.000 0.868 100 D CB 0.386 41.147 40.800 -0.065 0.000 1.180 100 D HN 0.268 nan 8.370 nan 0.000 0.465 101 R N 1.676 122.168 120.500 -0.013 0.000 3.267 101 R HA -0.216 4.090 4.340 -0.057 0.000 0.254 101 R C -0.734 175.568 176.300 0.003 0.000 0.993 101 R CA 0.438 56.447 56.100 -0.152 0.000 0.670 101 R CB -2.013 27.975 30.300 -0.521 0.000 1.125 101 R HN 0.463 nan 8.270 nan 0.000 0.434 102 D N 1.438 121.910 120.400 0.120 0.000 2.508 102 D HA 0.394 5.000 4.640 -0.057 0.000 0.224 102 D C -0.127 176.182 176.300 0.014 0.000 1.171 102 D CA 0.041 54.106 54.000 0.109 0.000 1.006 102 D CB 0.048 41.012 40.800 0.273 0.000 1.073 102 D HN 0.431 nan 8.370 nan 0.000 0.513 103 I N 1.156 121.673 120.570 -0.089 0.000 2.775 103 I HA 0.648 4.784 4.170 -0.057 0.000 0.295 103 I C -1.860 174.257 176.117 -0.001 0.000 1.287 103 I CA -0.547 60.764 61.300 0.018 0.000 1.029 103 I CB 1.729 39.799 38.000 0.117 0.000 1.282 103 I HN 0.279 nan 8.210 nan 0.000 0.426 104 A N 7.026 129.950 122.820 0.174 0.000 2.572 104 A HA 0.818 5.103 4.320 -0.057 0.000 0.295 104 A C -2.075 175.771 177.584 0.436 0.000 1.072 104 A CA -0.530 51.695 52.037 0.313 0.000 0.691 104 A CB 1.711 20.791 19.000 0.133 0.000 1.291 104 A HN 0.626 nan 8.150 nan 0.000 0.404 105 L N 1.319 122.880 121.223 0.562 0.000 2.334 105 L HA 0.699 5.005 4.340 -0.057 0.000 0.273 105 L C -0.361 176.809 176.870 0.500 0.000 1.013 105 L CA -0.345 54.803 54.840 0.512 0.000 0.816 105 L CB 1.899 44.230 42.059 0.454 0.000 1.278 105 L HN 0.747 nan 8.230 nan 0.000 0.431 106 M N 2.977 122.831 119.600 0.423 0.000 2.326 106 M HA 0.426 4.871 4.480 -0.057 0.000 0.306 106 M C -0.836 175.500 176.300 0.060 0.000 1.054 106 M CA -0.550 54.879 55.300 0.214 0.000 0.922 106 M CB 2.383 35.056 32.600 0.121 0.000 1.632 106 M HN 0.346 nan 8.290 nan 0.000 0.436 107 K N 3.551 123.820 120.400 -0.218 0.000 2.185 107 K HA 0.640 4.926 4.320 -0.057 0.000 0.269 107 K C -1.279 175.112 176.600 -0.349 0.000 0.987 107 K CA -0.497 55.389 56.287 -0.669 0.000 0.865 107 K CB 1.110 33.093 32.500 -0.862 0.000 1.090 107 K HN 0.713 nan 8.250 nan 0.000 0.450 108 L N 4.327 125.359 121.223 -0.319 0.000 2.375 108 L HA 0.224 4.530 4.340 -0.057 0.000 0.271 108 L C 1.397 178.178 176.870 -0.148 0.000 1.107 108 L CA -0.417 54.326 54.840 -0.162 0.000 0.806 108 L CB 0.985 42.988 42.059 -0.093 0.000 1.146 108 L HN 0.755 nan 8.230 nan 0.000 0.447 109 K N 0.891 121.236 120.400 -0.092 0.000 2.152 109 K HA -0.061 4.225 4.320 -0.057 0.000 0.206 109 K C -0.053 176.511 176.600 -0.060 0.000 1.048 109 K CA 1.512 57.757 56.287 -0.070 0.000 0.933 109 K CB 0.224 32.697 32.500 -0.046 0.000 0.721 109 K HN 0.463 nan 8.250 nan 0.000 0.447 110 K N -0.225 120.143 120.400 -0.053 0.000 2.508 110 K HA 0.298 4.583 4.320 -0.057 0.000 0.260 110 K C -2.789 173.787 176.600 -0.040 0.000 0.949 110 K CA -2.198 54.064 56.287 -0.041 0.000 0.834 110 K CB 2.104 34.588 32.500 -0.026 0.000 1.365 110 K HN -0.188 nan 8.250 nan 0.000 0.437 111 P HA -0.003 nan 4.420 nan 0.000 0.269 111 P C -0.615 176.668 177.300 -0.028 0.000 1.209 111 P CA -0.363 62.712 63.100 -0.041 0.000 0.776 111 P CB 0.856 32.516 31.700 -0.067 0.000 0.876 112 V N 2.340 122.257 119.914 0.005 0.000 2.567 112 V HA 0.529 4.615 4.120 -0.057 0.000 0.289 112 V C 0.023 176.112 176.094 -0.009 0.000 1.049 112 V CA -0.715 61.613 62.300 0.046 0.000 0.969 112 V CB 1.020 32.925 31.823 0.135 0.000 0.995 112 V HN 0.758 nan 8.190 nan 0.000 0.471 113 A N 6.594 129.425 122.820 0.018 0.000 2.362 113 A HA 0.605 4.891 4.320 -0.057 0.000 0.276 113 A C -0.352 177.337 177.584 0.175 0.000 1.153 113 A CA -0.327 51.705 52.037 -0.008 0.000 0.813 113 A CB -0.180 18.830 19.000 0.017 0.000 1.081 113 A HN 0.665 nan 8.150 nan 0.000 0.507 114 F N 1.772 121.758 119.950 0.060 0.000 2.450 114 F HA 0.479 4.971 4.527 -0.060 0.000 0.339 114 F C 1.329 177.179 175.800 0.083 0.000 1.146 114 F CA 0.019 58.071 58.000 0.087 0.000 1.267 114 F CB 0.738 39.799 39.000 0.103 0.000 1.178 114 F HN 0.772 nan 8.300 nan 0.000 0.585 115 S N -0.395 115.476 115.700 0.285 0.000 2.757 115 S HA 0.331 4.767 4.470 -0.057 0.000 0.285 115 S C 0.091 174.669 174.600 -0.036 0.000 1.196 115 S CA -0.726 57.548 58.200 0.123 0.000 0.856 115 S CB 1.192 64.486 63.200 0.158 0.000 1.212 115 S HN 0.327 nan 8.310 nan 0.000 0.516 116 D N -0.032 120.197 120.400 -0.285 0.000 2.263 116 D HA 0.059 4.665 4.640 -0.057 0.000 0.208 116 D C 0.736 176.658 176.300 -0.629 0.000 0.971 116 D CA 1.494 55.146 54.000 -0.579 0.000 0.867 116 D CB -0.270 39.972 40.800 -0.930 0.000 0.929 116 D HN 0.595 nan 8.370 nan 0.000 0.492 117 Y N -0.774 119.504 120.300 -0.036 0.000 2.444 117 Y HA 0.370 4.904 4.550 -0.026 0.000 0.249 117 Y C 0.647 176.521 175.900 -0.044 0.000 1.134 117 Y CA -0.227 57.834 58.100 -0.065 0.000 1.261 117 Y CB 0.803 39.235 38.460 -0.046 0.000 1.143 117 Y HN -0.198 nan 8.280 nan 0.000 0.523 118 I N 0.535 121.175 120.570 0.117 0.000 2.439 118 I HA 0.349 4.485 4.170 -0.057 0.000 0.283 118 I C -1.268 174.895 176.117 0.077 0.000 1.023 118 I CA -0.467 60.910 61.300 0.128 0.000 1.100 118 I CB 1.384 39.510 38.000 0.210 0.000 1.238 118 I HN 0.042 nan 8.210 nan 0.000 0.445 119 H N 6.998 125.967 119.070 -0.170 0.000 3.086 119 H HA 0.402 4.923 4.556 -0.059 0.000 0.353 119 H C -2.910 172.334 175.328 -0.140 0.000 1.134 119 H CA -1.037 54.787 56.048 -0.372 0.000 1.248 119 H CB 3.042 32.682 29.762 -0.204 0.000 1.878 119 H HN 0.199 nan 8.280 nan 0.000 0.527 120 P HA 0.100 nan 4.420 nan 0.000 0.275 120 P C -0.561 176.771 177.300 0.053 0.000 1.228 120 P CA -0.295 62.725 63.100 -0.134 0.000 0.786 120 P CB 1.556 33.105 31.700 -0.253 0.000 0.927 121 V N 2.913 122.788 119.914 -0.064 0.000 2.863 121 V HA 0.223 4.309 4.120 -0.057 0.000 0.307 121 V C -0.051 175.859 176.094 -0.308 0.000 1.061 121 V CA -0.400 61.585 62.300 -0.526 0.000 1.024 121 V CB 1.125 32.326 31.823 -1.036 0.000 1.049 121 V HN 0.687 nan 8.190 nan 0.000 0.471 122 C N 5.564 124.629 119.300 -0.392 0.000 2.534 122 C HA 0.492 4.918 4.460 -0.057 0.000 0.385 122 C C 0.167 175.130 174.990 -0.046 0.000 1.264 122 C CA -0.839 58.009 59.018 -0.285 0.000 2.342 122 C CB -0.051 27.268 27.740 -0.702 0.000 2.564 122 C HN 0.708 nan 8.230 nan 0.000 0.603 123 L N 4.286 125.576 121.223 0.111 0.000 2.322 123 L HA 0.438 4.744 4.340 -0.057 0.000 0.279 123 L C -1.964 175.126 176.870 0.368 0.000 1.036 123 L CA -1.459 53.516 54.840 0.225 0.000 0.807 123 L CB 1.197 43.350 42.059 0.157 0.000 1.226 123 L HN 0.441 nan 8.230 nan 0.000 0.433 124 P HA 0.113 nan 4.420 nan 0.000 0.275 124 P C -1.425 175.964 177.300 0.149 0.000 1.228 124 P CA -0.448 62.714 63.100 0.102 0.000 0.786 124 P CB 0.730 32.428 31.700 -0.003 0.000 0.927 125 D N 0.340 120.719 120.400 -0.035 0.000 2.387 125 D HA 0.197 4.803 4.640 -0.057 0.000 0.251 125 D C 1.439 177.500 176.300 -0.398 0.000 1.141 125 D CA -0.855 53.127 54.000 -0.030 0.000 0.987 125 D CB 0.894 41.668 40.800 -0.043 0.000 1.116 125 D HN 0.238 nan 8.370 nan 0.000 0.491 126 R N -0.068 120.202 120.500 -0.383 0.000 2.117 126 R HA -0.236 4.070 4.340 -0.057 0.000 0.243 126 R C 1.250 177.240 176.300 -0.518 0.000 1.143 126 R CA 1.729 57.379 56.100 -0.751 0.000 0.968 126 R CB -0.065 30.146 30.300 -0.147 0.000 0.863 126 R HN 0.576 nan 8.270 nan 0.000 0.444 127 E N -0.242 119.774 120.200 -0.305 0.000 2.072 127 E HA -0.018 4.298 4.350 -0.057 0.000 0.190 127 E C 0.288 176.721 176.600 -0.279 0.000 0.982 127 E CA 1.084 57.342 56.400 -0.236 0.000 0.803 127 E CB -0.060 29.549 29.700 -0.151 0.000 0.755 127 E HN 0.131 nan 8.360 nan 0.000 0.453 128 T N 1.737 116.085 114.554 -0.343 0.000 2.831 128 T HA 0.087 4.403 4.350 -0.057 0.000 0.291 128 T C 0.853 175.321 174.700 -0.385 0.000 0.981 128 T CA 0.643 62.497 62.100 -0.410 0.000 1.174 128 T CB 0.086 68.546 68.868 -0.679 0.000 0.929 128 T HN 0.242 nan 8.240 nan 0.000 0.532 129 L N 1.510 122.637 121.223 -0.160 0.000 2.208 129 L HA -0.142 4.163 4.340 -0.057 0.000 0.478 129 L C 0.544 177.283 176.870 -0.217 0.000 0.724 129 L CA 0.420 55.216 54.840 -0.074 0.000 2.975 129 L CB -0.966 41.050 42.059 -0.072 0.000 0.837 129 L HN 0.508 nan 8.230 nan 0.000 0.703 130 L N 2.696 123.735 121.223 -0.307 0.000 2.423 130 L HA 0.211 4.517 4.340 -0.057 0.000 0.249 130 L C 0.339 176.970 176.870 -0.398 0.000 1.276 130 L CA 0.600 55.206 54.840 -0.390 0.000 1.199 130 L CB 0.162 41.963 42.059 -0.431 0.000 1.407 130 L HN 0.175 nan 8.230 nan 0.000 0.410 131 Q N 1.439 120.930 119.800 -0.516 0.000 2.353 131 Q HA 0.579 4.885 4.340 -0.057 0.000 0.268 131 Q C -0.178 175.601 176.000 -0.368 0.000 1.045 131 Q CA -0.901 54.572 55.803 -0.550 0.000 0.811 131 Q CB 2.732 30.872 28.738 -0.996 0.000 1.305 131 Q HN 0.537 nan 8.270 nan 0.000 0.447 132 A N 0.936 123.620 122.820 -0.227 0.000 2.584 132 A HA 0.338 4.623 4.320 -0.057 0.000 0.239 132 A C 1.247 178.812 177.584 -0.031 0.000 1.043 132 A CA 1.346 53.311 52.037 -0.120 0.000 0.756 132 A CB -0.652 18.291 19.000 -0.095 0.000 0.963 132 A HN 1.083 nan 8.150 nan 0.000 0.511 133 G N 0.833 109.648 108.800 0.026 0.000 2.299 133 G HA2 -0.240 3.686 3.960 -0.057 0.000 0.237 133 G HA3 -0.240 3.686 3.960 -0.057 0.000 0.237 133 G C 0.142 175.164 174.900 0.204 0.000 1.027 133 G CA 0.395 45.557 45.100 0.104 0.000 0.619 133 G HN 0.838 nan 8.290 nan 0.000 0.513 134 Y N 2.070 122.338 120.300 -0.053 0.000 2.425 134 Y HA 0.520 5.036 4.550 -0.057 0.000 0.331 134 Y C 1.198 177.083 175.900 -0.025 0.000 1.157 134 Y CA -0.489 57.582 58.100 -0.048 0.000 1.372 134 Y CB 0.604 39.022 38.460 -0.071 0.000 1.253 134 Y HN 0.130 nan 8.280 nan 0.000 0.536 135 K N 1.805 122.253 120.400 0.079 0.000 2.130 135 K HA 0.625 4.910 4.320 -0.057 0.000 0.268 135 K C 0.338 176.930 176.600 -0.013 0.000 0.983 135 K CA -0.513 55.796 56.287 0.037 0.000 0.893 135 K CB 1.386 33.886 32.500 0.000 0.000 1.066 135 K HN 0.869 nan 8.250 nan 0.000 0.450 136 G N 1.167 109.885 108.800 -0.136 0.000 2.932 136 G HA2 0.528 4.454 3.960 -0.057 0.000 0.283 136 G HA3 0.528 4.454 3.960 -0.057 0.000 0.283 136 G C -1.314 173.214 174.900 -0.620 0.000 1.336 136 G CA -0.610 44.103 45.100 -0.645 0.000 1.056 136 G HN 0.509 nan 8.290 nan 0.000 0.522 137 R N -0.596 119.515 120.500 -0.648 0.000 2.561 137 R HA 0.607 4.913 4.340 -0.057 0.000 0.297 137 R C -1.603 174.536 176.300 -0.268 0.000 0.969 137 R CA -0.410 55.521 56.100 -0.281 0.000 0.879 137 R CB 2.096 32.374 30.300 -0.037 0.000 1.178 137 R HN 0.335 nan 8.270 nan 0.000 0.445 138 V N 2.902 122.757 119.914 -0.099 0.000 2.628 138 V HA 0.570 4.655 4.120 -0.057 0.000 0.306 138 V C -0.281 175.821 176.094 0.015 0.000 1.045 138 V CA -0.662 61.661 62.300 0.039 0.000 0.905 138 V CB 2.039 33.980 31.823 0.197 0.000 0.997 138 V HN 0.992 nan 8.190 nan 0.000 0.436 139 T N 0.214 114.771 114.554 0.005 0.000 2.900 139 T HA 0.954 5.270 4.350 -0.057 0.000 0.295 139 T C -0.222 174.386 174.700 -0.154 0.000 1.044 139 T CA -0.339 61.697 62.100 -0.107 0.000 0.995 139 T CB 2.099 70.865 68.868 -0.168 0.000 1.072 139 T HN 1.468 nan 8.240 nan 0.000 0.473 140 G N -0.110 108.508 108.800 -0.302 0.000 2.328 140 G HA2 0.403 4.328 3.960 -0.057 0.000 0.295 140 G HA3 0.403 4.328 3.960 -0.057 0.000 0.295 140 G C -1.233 173.453 174.900 -0.357 0.000 1.413 140 G CA -0.867 44.038 45.100 -0.324 0.000 0.817 140 G HN 0.666 nan 8.290 nan 0.000 0.546 141 W N 1.155 122.483 121.300 0.045 0.000 3.223 141 W HA 0.386 5.015 4.660 -0.052 0.000 0.389 141 W C 1.038 177.583 176.519 0.042 0.000 1.118 141 W CA -0.092 57.271 57.345 0.030 0.000 1.902 141 W CB 0.704 30.181 29.460 0.029 0.000 1.094 141 W HN 0.790 nan 8.180 nan 0.000 0.666 142 G N 1.306 110.225 108.800 0.198 0.000 2.553 142 G HA2 0.042 3.968 3.960 -0.057 0.000 0.278 142 G HA3 0.042 3.968 3.960 -0.057 0.000 0.278 142 G C 0.275 175.246 174.900 0.118 0.000 1.349 142 G CA -0.575 44.619 45.100 0.157 0.000 1.037 142 G HN -0.114 nan 8.290 nan 0.000 0.508 143 N N -0.473 118.285 118.700 0.097 0.000 2.407 143 N HA -0.005 4.701 4.740 -0.057 0.000 0.250 143 N C 1.285 176.834 175.510 0.065 0.000 1.236 143 N CA -0.053 53.043 53.050 0.076 0.000 0.879 143 N CB 1.151 39.677 38.487 0.066 0.000 1.088 143 N HN 0.314 nan 8.380 nan 0.000 0.450 144 L N 0.376 121.632 121.223 0.055 0.000 2.492 144 L HA 0.105 4.411 4.340 -0.057 0.000 0.223 144 L C 0.516 177.411 176.870 0.040 0.000 1.132 144 L CA 0.847 55.714 54.840 0.045 0.000 0.850 144 L CB -0.075 42.008 42.059 0.039 0.000 0.966 144 L HN 0.395 nan 8.230 nan 0.000 0.454 145 K N -1.192 119.232 120.400 0.041 0.000 2.546 145 K HA 0.107 4.393 4.320 -0.057 0.000 0.264 145 K C 0.376 176.999 176.600 0.038 0.000 0.937 145 K CA -0.416 55.893 56.287 0.036 0.000 0.833 145 K CB 2.494 35.012 32.500 0.030 0.000 1.378 145 K HN -0.170 nan 8.250 nan 0.000 0.432 146 E N 0.516 120.737 120.200 0.035 0.000 2.028 146 E HA -0.060 4.256 4.350 -0.057 0.000 0.191 146 E C -0.096 176.524 176.600 0.033 0.000 0.988 146 E CA 1.419 57.841 56.400 0.036 0.000 0.799 146 E CB 0.313 30.032 29.700 0.032 0.000 0.755 146 E HN 0.555 nan 8.360 nan 0.000 0.447 151 Q N 1.619 121.449 119.800 0.050 0.000 2.365 151 Q HA 0.568 4.874 4.340 -0.057 0.000 0.269 151 Q C -2.897 173.143 176.000 0.067 0.000 1.061 151 Q CA -2.005 53.839 55.803 0.068 0.000 0.816 151 Q CB 3.080 31.860 28.738 0.069 0.000 1.325 151 Q HN 0.315 nan 8.270 nan 0.000 0.446 152 P HA 0.088 nan 4.420 nan 0.000 0.278 152 P C 0.056 177.402 177.300 0.076 0.000 1.258 152 P CA -0.415 62.729 63.100 0.073 0.000 0.811 152 P CB 1.222 32.968 31.700 0.076 0.000 1.063 153 S N 0.183 115.909 115.700 0.043 0.000 2.395 153 S HA 0.076 4.512 4.470 -0.057 0.000 0.225 153 S C 1.183 175.790 174.600 0.012 0.000 1.027 153 S CA 0.761 58.975 58.200 0.024 0.000 0.965 153 S CB -0.852 62.354 63.200 0.010 0.000 0.812 153 S HN 0.567 nan 8.310 nan 0.000 0.482 154 V N -1.687 118.217 119.914 -0.017 0.000 3.141 154 V HA 0.706 4.792 4.120 -0.057 0.000 0.312 154 V C -0.339 175.711 176.094 -0.073 0.000 1.157 154 V CA -1.708 60.510 62.300 -0.138 0.000 1.041 154 V CB 1.211 32.719 31.823 -0.525 0.000 1.071 154 V HN 0.209 nan 8.190 nan 0.000 0.441 155 L N 2.764 123.885 121.223 -0.169 0.000 2.615 155 L HA 0.202 4.508 4.340 -0.057 0.000 0.284 155 L C 0.268 176.970 176.870 -0.280 0.000 1.237 155 L CA 1.325 55.881 54.840 -0.474 0.000 0.905 155 L CB -0.155 41.616 42.059 -0.479 0.000 1.149 155 L HN 0.845 nan 8.230 nan 0.000 0.499 156 Q N 3.779 123.411 119.800 -0.279 0.000 2.257 156 Q HA 0.637 4.943 4.340 -0.057 0.000 0.262 156 Q C -1.129 174.787 176.000 -0.139 0.000 0.997 156 Q CA -0.606 55.111 55.803 -0.142 0.000 0.873 156 Q CB 2.409 31.101 28.738 -0.078 0.000 1.312 156 Q HN 0.547 nan 8.270 nan 0.000 0.450 157 V N 0.970 120.839 119.914 -0.075 0.000 2.888 157 V HA 0.730 4.816 4.120 -0.057 0.000 0.309 157 V C -1.629 174.460 176.094 -0.009 0.000 1.114 157 V CA -0.642 61.624 62.300 -0.056 0.000 0.940 157 V CB 2.302 34.085 31.823 -0.067 0.000 1.021 157 V HN 0.527 nan 8.190 nan 0.000 0.426 158 V N 6.177 126.097 119.914 0.009 0.000 2.851 158 V HA 0.649 4.735 4.120 -0.057 0.000 0.307 158 V C -1.216 174.903 176.094 0.041 0.000 1.129 158 V CA -0.663 61.666 62.300 0.047 0.000 0.932 158 V CB 2.620 34.490 31.823 0.078 0.000 1.024 158 V HN 0.992 nan 8.190 nan 0.000 0.426 159 N N 6.004 124.744 118.700 0.066 0.000 2.438 159 N HA 0.736 5.442 4.740 -0.057 0.000 0.282 159 N C -1.143 174.412 175.510 0.075 0.000 1.037 159 N CA -0.150 52.927 53.050 0.044 0.000 0.942 159 N CB 1.728 40.252 38.487 0.063 0.000 1.136 159 N HN 0.605 nan 8.380 nan 0.000 0.481 160 L N 2.440 123.660 121.223 -0.005 0.000 2.455 160 L HA 0.524 4.830 4.340 -0.057 0.000 0.264 160 L C -2.475 174.358 176.870 -0.062 0.000 0.968 160 L CA -1.910 52.876 54.840 -0.090 0.000 0.827 160 L CB 3.126 45.217 42.059 0.053 0.000 1.317 160 L HN 0.270 nan 8.230 nan 0.000 0.407 161 P HA 0.250 nan 4.420 nan 0.000 0.280 161 P C -0.338 176.945 177.300 -0.029 0.000 1.244 161 P CA -0.215 62.823 63.100 -0.104 0.000 0.784 161 P CB 1.059 32.641 31.700 -0.197 0.000 0.913 162 I N 2.454 123.041 120.570 0.029 0.000 2.752 162 I HA 0.031 4.167 4.170 -0.057 0.000 0.287 162 I C 0.705 176.766 176.117 -0.092 0.000 1.188 162 I CA 0.182 61.456 61.300 -0.042 0.000 1.427 162 I CB 0.400 38.329 38.000 -0.119 0.000 1.365 162 I HN 0.075 nan 8.210 nan 0.000 0.585 163 V N 5.429 125.257 119.914 -0.144 0.000 2.667 163 V HA 0.189 4.274 4.120 -0.057 0.000 0.308 163 V C -0.246 175.732 176.094 -0.192 0.000 1.048 163 V CA -0.883 61.282 62.300 -0.224 0.000 0.928 163 V CB 1.930 33.472 31.823 -0.468 0.000 1.004 163 V HN 0.673 nan 8.190 nan 0.000 0.444 164 E N 2.251 122.353 120.200 -0.165 0.000 2.452 164 E HA 0.063 4.378 4.350 -0.057 0.000 0.261 164 E C 1.029 177.565 176.600 -0.107 0.000 0.987 164 E CA 0.070 56.402 56.400 -0.114 0.000 0.926 164 E CB 0.369 30.019 29.700 -0.084 0.000 0.934 164 E HN 0.519 nan 8.360 nan 0.000 0.452 165 R N 4.230 124.697 120.500 -0.055 0.000 2.103 165 R HA -0.147 4.159 4.340 -0.057 0.000 0.242 165 R C -0.848 175.450 176.300 -0.003 0.000 1.142 165 R CA 1.601 57.695 56.100 -0.010 0.000 0.960 165 R CB -0.849 29.465 30.300 0.022 0.000 0.858 165 R HN 0.466 nan 8.270 nan 0.000 0.439 166 P HA -0.124 nan 4.420 nan 0.000 0.216 166 P C 1.202 178.500 177.300 -0.003 0.000 1.150 166 P CA 1.070 64.172 63.100 0.003 0.000 0.837 166 P CB 0.057 31.756 31.700 -0.002 0.000 0.786 167 V N -0.730 119.153 119.914 -0.052 0.000 2.358 167 V HA -0.258 3.827 4.120 -0.057 0.000 0.246 167 V C 2.534 178.565 176.094 -0.104 0.000 1.047 167 V CA 1.844 64.093 62.300 -0.085 0.000 1.035 167 V CB -1.496 30.224 31.823 -0.172 0.000 0.658 167 V HN 0.202 nan 8.190 nan 0.000 0.452 168 c N -0.024 118.489 118.600 -0.145 0.000 2.413 168 c HA -0.180 4.356 4.570 -0.057 0.000 0.276 168 c C 2.768 176.983 174.090 0.207 0.000 1.236 168 c CA 1.084 57.389 56.329 -0.042 0.000 1.735 168 c CB -0.997 41.496 42.510 -0.028 0.000 2.031 168 c HN 0.531 nan 8.230 nan 0.000 0.474 169 K N 0.459 120.948 120.400 0.149 0.000 2.057 169 K HA -0.127 4.159 4.320 -0.057 0.000 0.207 169 K C 1.229 177.912 176.600 0.140 0.000 1.049 169 K CA 1.410 57.790 56.287 0.156 0.000 0.931 169 K CB -0.287 32.274 32.500 0.101 0.000 0.714 169 K HN 0.444 nan 8.250 nan 0.000 0.440 170 D N 0.025 120.492 120.400 0.112 0.000 2.363 170 D HA -0.054 4.551 4.640 -0.057 0.000 0.226 170 D C 1.509 177.895 176.300 0.143 0.000 1.020 170 D CA 0.621 54.684 54.000 0.106 0.000 0.892 170 D CB 0.190 41.037 40.800 0.079 0.000 0.900 170 D HN 0.159 nan 8.370 nan 0.000 0.531 171 S N -1.663 114.160 115.700 0.206 0.000 2.548 171 S HA 0.074 4.509 4.470 -0.057 0.000 0.215 171 S C 0.882 175.625 174.600 0.238 0.000 0.976 171 S CA -0.140 58.218 58.200 0.262 0.000 0.908 171 S CB 0.529 63.990 63.200 0.435 0.000 0.781 171 S HN 0.063 nan 8.310 nan 0.000 0.519 172 T N -0.019 114.663 114.554 0.213 0.000 2.868 172 T HA 0.480 4.796 4.350 -0.057 0.000 0.306 172 T C -0.021 174.746 174.700 0.113 0.000 1.224 172 T CA -0.808 61.402 62.100 0.184 0.000 1.012 172 T CB 1.614 70.630 68.868 0.247 0.000 1.221 172 T HN 0.129 nan 8.240 nan 0.000 0.499 173 R N 1.214 121.757 120.500 0.072 0.000 2.276 173 R HA 0.270 4.576 4.340 -0.057 0.000 0.196 173 R C 0.749 177.043 176.300 -0.010 0.000 0.961 173 R CA 0.049 56.165 56.100 0.027 0.000 1.024 173 R CB 0.101 30.407 30.300 0.010 0.000 0.940 173 R HN 0.475 nan 8.270 nan 0.000 0.480 174 I N 1.815 122.371 120.570 -0.022 0.000 2.696 174 I HA 0.004 4.140 4.170 -0.057 0.000 0.284 174 I C 0.831 176.906 176.117 -0.070 0.000 1.129 174 I CA -0.052 61.177 61.300 -0.119 0.000 1.410 174 I CB 0.429 38.255 38.000 -0.290 0.000 1.399 174 I HN 0.022 nan 8.210 nan 0.000 0.579 175 R N 5.444 125.881 120.500 -0.104 0.000 2.288 175 R HA 0.239 4.545 4.340 -0.057 0.000 0.330 175 R C -0.612 175.672 176.300 -0.026 0.000 1.069 175 R CA -0.627 55.441 56.100 -0.054 0.000 0.941 175 R CB 0.273 30.532 30.300 -0.069 0.000 0.998 175 R HN 0.336 nan 8.270 nan 0.000 0.452 176 I N 4.035 124.631 120.570 0.045 0.000 2.519 176 I HA 0.113 4.249 4.170 -0.057 0.000 0.287 176 I C 1.103 177.279 176.117 0.097 0.000 1.047 176 I CA 0.033 61.403 61.300 0.116 0.000 1.381 176 I CB 1.076 39.195 38.000 0.199 0.000 1.417 176 I HN 0.683 nan 8.210 nan 0.000 0.540 177 T N 0.256 114.880 114.554 0.117 0.000 2.927 177 T HA 0.382 4.697 4.350 -0.057 0.000 0.286 177 T C 0.550 175.316 174.700 0.108 0.000 1.040 177 T CA -0.660 61.487 62.100 0.079 0.000 1.010 177 T CB 1.672 70.564 68.868 0.041 0.000 1.177 177 T HN 0.420 nan 8.240 nan 0.000 0.546 178 D N 0.362 120.802 120.400 0.065 0.000 2.350 178 D HA -0.021 4.585 4.640 -0.057 0.000 0.216 178 D C 1.129 177.457 176.300 0.045 0.000 0.968 178 D CA 0.629 54.661 54.000 0.052 0.000 0.894 178 D CB -0.106 40.692 40.800 -0.003 0.000 0.909 178 D HN 0.463 nan 8.370 nan 0.000 0.520 179 N N -0.095 118.648 118.700 0.071 0.000 2.322 179 N HA 0.069 4.775 4.740 -0.057 0.000 0.194 179 N C 0.270 175.927 175.510 0.244 0.000 1.126 179 N CA 0.236 53.349 53.050 0.105 0.000 0.845 179 N CB 0.578 39.087 38.487 0.036 0.000 0.976 179 N HN 0.290 nan 8.380 nan 0.000 0.475 180 M N 0.057 119.828 119.600 0.285 0.000 2.644 180 M HA 0.495 4.941 4.480 -0.057 0.000 0.304 180 M C -0.976 175.551 176.300 0.377 0.000 1.215 180 M CA -1.099 54.383 55.300 0.302 0.000 0.871 180 M CB 2.398 35.196 32.600 0.330 0.000 1.740 180 M HN -0.074 nan 8.290 nan 0.000 0.464 181 F N -0.157 119.881 119.950 0.146 0.000 2.643 181 F HA 0.904 5.396 4.527 -0.058 0.000 0.314 181 F C -1.003 174.705 175.800 -0.154 0.000 1.096 181 F CA -1.453 56.539 58.000 -0.014 0.000 0.953 181 F CB 0.927 39.842 39.000 -0.141 0.000 1.345 181 F HN 0.859 nan 8.300 nan 0.000 0.468 182 c N 1.776 120.267 118.600 -0.182 0.000 2.667 182 c HA 1.020 5.555 4.570 -0.057 0.000 0.323 182 c C -0.551 173.419 174.090 -0.199 0.000 1.214 182 c CA -0.068 55.938 56.329 -0.538 0.000 1.721 182 c CB 0.697 42.498 42.510 -1.182 0.000 2.275 182 c HN 1.519 nan 8.230 nan 0.000 0.491 183 A N 1.756 124.511 122.820 -0.108 0.000 2.455 183 A HA 0.738 5.024 4.320 -0.057 0.000 0.300 183 A C -1.465 176.198 177.584 0.132 0.000 1.040 183 A CA -0.449 51.592 52.037 0.007 0.000 0.697 183 A CB 0.647 19.635 19.000 -0.019 0.000 1.265 183 A HN 0.898 nan 8.150 nan 0.000 0.407 184 Y N 1.230 121.630 120.300 0.167 0.000 2.326 184 Y HA 0.240 4.756 4.550 -0.058 0.000 0.333 184 Y C 1.583 177.579 175.900 0.160 0.000 1.240 184 Y CA 0.193 58.381 58.100 0.147 0.000 1.365 184 Y CB 1.068 39.575 38.460 0.077 0.000 1.289 184 Y HN 0.738 nan 8.280 nan 0.000 0.548 185 K N 1.569 122.180 120.400 0.352 0.000 2.366 185 K HA -0.032 4.254 4.320 -0.057 0.000 0.198 185 K C 0.149 176.836 176.600 0.145 0.000 1.044 185 K CA 0.194 56.633 56.287 0.253 0.000 0.973 185 K CB -0.057 32.583 32.500 0.233 0.000 0.767 185 K HN 0.598 nan 8.250 nan 0.000 0.475 186 K N 1.656 121.875 120.400 -0.301 0.000 2.309 186 K HA -0.284 4.001 4.320 -0.057 0.000 0.278 186 K C -0.116 176.245 176.600 -0.398 0.000 1.430 186 K CA 1.268 57.274 56.287 -0.469 0.000 1.240 186 K CB -0.367 31.613 32.500 -0.867 0.000 0.662 186 K HN 0.387 nan 8.250 nan 0.000 0.388 187 R N -0.434 119.952 120.500 -0.190 0.000 3.015 187 R HA 0.790 5.095 4.340 -0.057 0.000 0.258 187 R C -0.353 176.061 176.300 0.190 0.000 1.172 187 R CA -0.736 55.413 56.100 0.081 0.000 1.003 187 R CB 1.229 31.549 30.300 0.034 0.000 1.326 187 R HN 1.326 nan 8.270 nan 0.000 0.449 188 G N 0.103 109.004 108.800 0.169 0.000 2.348 188 G HA2 0.308 4.234 3.960 -0.057 0.000 0.606 188 G HA3 0.308 4.234 3.960 -0.057 0.000 0.606 188 G C -2.085 172.901 174.900 0.143 0.000 1.466 188 G CA -0.134 45.057 45.100 0.151 0.000 0.950 188 G HN 0.752 nan 8.290 nan 0.000 0.657 189 D N -0.911 119.559 120.400 0.117 0.000 2.710 189 D HA 0.735 5.341 4.640 -0.057 0.000 0.276 189 D C 0.288 176.656 176.300 0.114 0.000 1.267 189 D CA 0.634 54.703 54.000 0.115 0.000 0.772 189 D CB 1.591 42.433 40.800 0.070 0.000 1.299 189 D HN 1.236 nan 8.370 nan 0.000 0.421 190 A N 0.076 122.972 122.820 0.127 0.000 2.272 190 A HA 0.715 5.000 4.320 -0.057 0.000 0.275 190 A C -0.011 177.615 177.584 0.071 0.000 1.096 190 A CA -0.158 51.945 52.037 0.110 0.000 0.822 190 A CB 0.678 19.753 19.000 0.125 0.000 1.088 190 A HN 0.649 nan 8.150 nan 0.000 0.495 191 c N -0.932 117.714 118.600 0.077 0.000 3.316 191 c HA 0.519 5.055 4.570 -0.057 0.000 0.360 191 c C -0.086 174.059 174.090 0.092 0.000 1.560 191 c CA -0.538 55.835 56.329 0.073 0.000 1.229 191 c CB 0.868 43.419 42.510 0.068 0.000 1.823 191 c HN 1.043 nan 8.230 nan 0.000 0.440 192 E N 0.170 120.425 120.200 0.090 0.000 2.608 192 E HA 0.327 4.642 4.350 -0.057 0.000 0.259 192 E C 1.117 177.788 176.600 0.118 0.000 0.951 192 E CA 1.776 58.239 56.400 0.105 0.000 0.945 192 E CB 0.106 29.857 29.700 0.086 0.000 0.916 192 E HN 1.354 nan 8.360 nan 0.000 0.477 193 G N 4.343 113.226 108.800 0.139 0.000 2.258 193 G HA2 -0.266 3.659 3.960 -0.057 0.000 0.233 193 G HA3 -0.266 3.659 3.960 -0.057 0.000 0.233 193 G C 0.707 175.713 174.900 0.177 0.000 1.006 193 G CA 0.301 45.493 45.100 0.154 0.000 0.620 193 G HN 0.666 nan 8.290 nan 0.000 0.511 194 D N 1.214 121.707 120.400 0.156 0.000 2.289 194 D HA 0.168 4.774 4.640 -0.057 0.000 0.207 194 D C 1.475 177.872 176.300 0.161 0.000 0.966 194 D CA 0.880 54.969 54.000 0.148 0.000 0.868 194 D CB -0.126 40.747 40.800 0.122 0.000 0.943 194 D HN 0.389 nan 8.370 nan 0.000 0.514 195 S N -0.261 115.546 115.700 0.180 0.000 2.817 195 S HA 0.164 4.599 4.470 -0.057 0.000 0.333 195 S C 1.582 176.248 174.600 0.111 0.000 1.227 195 S CA 0.948 59.266 58.200 0.197 0.000 1.027 195 S CB 0.355 63.719 63.200 0.273 0.000 0.732 195 S HN 0.510 nan 8.310 nan 0.000 0.499 196 G N 2.356 111.214 108.800 0.098 0.000 2.184 196 G HA2 -0.209 3.717 3.960 -0.057 0.000 0.264 196 G HA3 -0.209 3.717 3.960 -0.057 0.000 0.264 196 G C 0.421 175.416 174.900 0.157 0.000 0.975 196 G CA 0.093 45.246 45.100 0.089 0.000 0.642 196 G HN 1.166 nan 8.290 nan 0.000 0.536 197 G N 0.421 109.328 108.800 0.179 0.000 2.599 197 G HA2 0.622 4.548 3.960 -0.057 0.000 0.264 197 G HA3 0.622 4.548 3.960 -0.057 0.000 0.264 197 G C -2.024 173.018 174.900 0.237 0.000 1.200 197 G CA -0.366 44.849 45.100 0.192 0.000 0.896 197 G HN 0.329 nan 8.290 nan 0.000 0.536 198 P HA 0.295 nan 4.420 nan 0.000 0.286 198 P C -1.399 176.074 177.300 0.288 0.000 1.261 198 P CA -0.596 62.662 63.100 0.263 0.000 0.821 198 P CB 1.561 33.396 31.700 0.225 0.000 1.013 199 F N 4.731 124.778 119.950 0.162 0.000 2.361 199 F HA 0.381 4.874 4.527 -0.057 0.000 0.364 199 F C -0.379 175.492 175.800 0.119 0.000 1.120 199 F CA -0.453 57.596 58.000 0.082 0.000 1.102 199 F CB 0.621 39.574 39.000 -0.080 0.000 1.183 199 F HN 0.161 nan 8.300 nan 0.000 0.476 200 V N 4.484 124.337 119.914 -0.102 0.000 2.919 200 V HA 0.732 4.818 4.120 -0.057 0.000 0.316 200 V C -0.719 175.412 176.094 0.061 0.000 1.077 200 V CA -0.992 61.360 62.300 0.088 0.000 0.977 200 V CB 2.087 34.033 31.823 0.204 0.000 1.039 200 V HN 0.812 nan 8.190 nan 0.000 0.441 201 M N 2.414 122.121 119.600 0.179 0.000 2.501 201 M HA 0.537 4.983 4.480 -0.057 0.000 0.293 201 M C -0.855 175.358 176.300 -0.146 0.000 1.192 201 M CA -0.555 54.767 55.300 0.037 0.000 0.886 201 M CB 2.734 35.340 32.600 0.012 0.000 1.710 201 M HN 0.753 nan 8.290 nan 0.000 0.457 202 K N 1.337 121.384 120.400 -0.588 0.000 2.264 202 K HA 0.341 4.627 4.320 -0.057 0.000 0.277 202 K C 0.312 176.669 176.600 -0.404 0.000 1.067 202 K CA -0.141 55.594 56.287 -0.920 0.000 0.900 202 K CB 1.332 32.930 32.500 -1.504 0.000 1.124 202 K HN 0.767 nan 8.250 nan 0.000 0.469 203 S N 3.929 119.517 115.700 -0.186 0.000 2.159 203 S HA -0.167 4.269 4.470 -0.057 0.000 0.163 203 S C 0.876 175.398 174.600 -0.130 0.000 1.394 203 S CA 1.433 59.583 58.200 -0.085 0.000 2.434 203 S CB -0.229 63.014 63.200 0.071 0.000 0.341 203 S HN 1.011 nan 8.310 nan 0.000 0.348 204 N N 1.966 120.666 118.700 -0.001 0.000 2.231 204 N HA -0.321 4.385 4.740 -0.057 0.000 0.232 204 N C -0.131 175.373 175.510 -0.009 0.000 1.357 204 N CA 1.709 54.766 53.050 0.011 0.000 0.795 204 N CB -2.407 36.111 38.487 0.051 0.000 1.266 204 N HN 0.670 nan 8.380 nan 0.000 0.616 205 N N -1.949 116.722 118.700 -0.048 0.000 2.714 205 N HA -0.213 4.493 4.740 -0.057 0.000 0.250 205 N C -0.813 174.625 175.510 -0.121 0.000 1.117 205 N CA 1.233 54.221 53.050 -0.102 0.000 0.719 205 N CB -1.051 37.400 38.487 -0.060 0.000 1.081 205 N HN 0.686 nan 8.380 nan 0.000 0.557 206 R N -0.853 119.582 120.500 -0.107 0.000 2.604 206 R HA 0.370 4.676 4.340 -0.057 0.000 0.287 206 R C -0.255 175.880 176.300 -0.274 0.000 0.970 206 R CA -0.548 55.459 56.100 -0.154 0.000 0.946 206 R CB 0.784 30.946 30.300 -0.230 0.000 1.127 206 R HN 0.045 nan 8.270 nan 0.000 0.473 207 W N 1.880 123.035 121.300 -0.241 0.000 2.316 207 W HA 0.255 4.884 4.660 -0.051 0.000 0.311 207 W C -0.475 175.717 176.519 -0.545 0.000 1.217 207 W CA 0.124 57.299 57.345 -0.282 0.000 1.199 207 W CB 0.491 29.777 29.460 -0.290 0.000 1.202 207 W HN 0.396 nan 8.180 nan 0.000 0.528 208 Y N 1.307 121.595 120.300 -0.020 0.000 2.409 208 Y HA 0.205 4.722 4.550 -0.056 0.000 0.343 208 Y C 0.159 176.038 175.900 -0.035 0.000 0.973 208 Y CA -1.344 56.718 58.100 -0.064 0.000 1.064 208 Y CB 1.835 40.270 38.460 -0.042 0.000 1.207 208 Y HN 0.302 nan 8.280 nan 0.000 0.452 209 Q N 3.613 123.470 119.800 0.096 0.000 2.361 209 Q HA 0.183 4.489 4.340 -0.057 0.000 0.250 209 Q C 0.064 176.201 176.000 0.228 0.000 1.023 209 Q CA -0.332 55.549 55.803 0.131 0.000 0.915 209 Q CB 0.566 29.344 28.738 0.067 0.000 1.238 209 Q HN 0.755 nan 8.270 nan 0.000 0.451 210 M N 1.875 121.643 119.600 0.280 0.000 2.486 210 M HA 0.262 4.707 4.480 -0.057 0.000 0.264 210 M C 0.775 177.300 176.300 0.375 0.000 1.125 210 M CA 0.509 55.956 55.300 0.244 0.000 1.144 210 M CB -0.071 32.603 32.600 0.124 0.000 1.353 210 M HN 0.535 nan 8.290 nan 0.000 0.466 211 G N 0.370 109.469 108.800 0.497 0.000 2.680 211 G HA2 0.749 4.674 3.960 -0.057 0.000 0.290 211 G HA3 0.749 4.674 3.960 -0.057 0.000 0.290 211 G C -1.396 173.736 174.900 0.387 0.000 1.355 211 G CA -0.597 44.779 45.100 0.460 0.000 0.903 211 G HN 0.141 nan 8.290 nan 0.000 0.474 212 I N 0.524 121.293 120.570 0.331 0.000 2.498 212 I HA 0.250 4.386 4.170 -0.057 0.000 0.290 212 I C 0.002 176.293 176.117 0.290 0.000 1.032 212 I CA -1.048 60.434 61.300 0.304 0.000 1.073 212 I CB 2.367 40.505 38.000 0.231 0.000 1.251 212 I HN 0.123 nan 8.210 nan 0.000 0.426 213 V N 4.989 125.079 119.914 0.293 0.000 2.509 213 V HA -0.059 4.027 4.120 -0.057 0.000 0.297 213 V C 0.910 177.052 176.094 0.079 0.000 1.014 213 V CA 0.905 63.259 62.300 0.089 0.000 1.127 213 V CB 0.717 32.636 31.823 0.160 0.000 0.925 213 V HN 0.994 nan 8.190 nan 0.000 0.480 214 S N 5.220 120.881 115.700 -0.065 0.000 3.148 214 S HA 0.315 4.751 4.470 -0.057 0.000 0.246 214 S C -0.061 174.662 174.600 0.204 0.000 1.041 214 S CA 0.017 58.338 58.200 0.202 0.000 0.813 214 S CB 0.562 63.890 63.200 0.214 0.000 0.813 214 S HN 0.884 nan 8.310 nan 0.000 0.546 215 W N -0.058 121.181 121.300 -0.103 0.000 2.989 215 W HA 0.626 5.252 4.660 -0.058 0.000 0.344 215 W C -0.627 175.889 176.519 -0.004 0.000 1.233 215 W CA -0.546 56.739 57.345 -0.100 0.000 1.187 215 W CB 0.344 29.719 29.460 -0.142 0.000 1.443 215 W HN 0.506 nan 8.180 nan 0.000 0.573 216 G N 0.417 109.378 108.800 0.268 0.000 2.506 216 G HA2 0.482 4.408 3.960 -0.057 0.000 0.292 216 G HA3 0.482 4.408 3.960 -0.057 0.000 0.292 216 G C -2.037 173.028 174.900 0.275 0.000 1.425 216 G CA -0.854 44.338 45.100 0.153 0.000 0.788 216 G HN 0.516 nan 8.290 nan 0.000 0.490 220 c N 0.687 119.309 118.600 0.036 0.000 3.206 220 c HA 0.784 5.320 4.570 -0.057 0.000 0.206 220 c C 0.163 174.265 174.090 0.021 0.000 1.836 220 c CA -0.601 55.747 56.329 0.032 0.000 1.382 220 c CB -1.395 41.140 42.510 0.041 0.000 2.405 220 c HN 0.588 nan 8.230 nan 0.000 0.516 221 R N 0.388 120.868 120.500 -0.032 0.000 2.907 221 R HA 0.141 4.447 4.340 -0.057 0.000 0.246 221 R C -2.029 174.223 176.300 -0.081 0.000 1.082 221 R CA -0.663 55.414 56.100 -0.037 0.000 1.003 221 R CB 0.945 31.233 30.300 -0.020 0.000 1.261 221 R HN 0.206 nan 8.270 nan 0.000 0.474 222 D N 0.499 120.864 120.400 -0.057 0.000 2.506 222 D HA 0.162 4.767 4.640 -0.057 0.000 0.234 222 D C 1.423 177.664 176.300 -0.098 0.000 1.143 222 D CA 2.308 56.265 54.000 -0.071 0.000 0.871 222 D CB 0.639 41.423 40.800 -0.028 0.000 1.190 222 D HN 0.754 nan 8.370 nan 0.000 0.459 223 G N 1.669 110.377 108.800 -0.153 0.000 2.196 223 G HA2 -0.321 3.605 3.960 -0.057 0.000 0.268 223 G HA3 -0.321 3.605 3.960 -0.057 0.000 0.268 223 G C 0.272 175.039 174.900 -0.222 0.000 0.975 223 G CA 0.645 45.667 45.100 -0.130 0.000 0.648 223 G HN 0.506 nan 8.290 nan 0.000 0.538 224 K N -1.011 119.160 120.400 -0.382 0.000 2.281 224 K HA 0.738 5.023 4.320 -0.057 0.000 0.242 224 K C -1.032 175.191 176.600 -0.627 0.000 0.971 224 K CA -0.846 55.280 56.287 -0.268 0.000 0.834 224 K CB 1.679 34.143 32.500 -0.059 0.000 1.181 224 K HN 0.146 nan 8.250 nan 0.000 0.435 225 Y N -1.119 119.160 120.300 -0.036 0.000 2.553 225 Y HA 0.391 4.907 4.550 -0.057 0.000 0.347 225 Y C 0.479 176.195 175.900 -0.308 0.000 1.019 225 Y CA -1.071 56.916 58.100 -0.190 0.000 1.032 225 Y CB 2.107 40.369 38.460 -0.329 0.000 1.284 225 Y HN 0.726 nan 8.280 nan 0.000 0.466 226 G N 1.073 109.785 108.800 -0.147 0.000 2.444 226 G HA2 0.492 4.418 3.960 -0.057 0.000 0.268 226 G HA3 0.492 4.418 3.960 -0.057 0.000 0.268 226 G C -1.498 172.971 174.900 -0.719 0.000 1.203 226 G CA -0.205 44.703 45.100 -0.321 0.000 0.835 226 G HN 0.337 nan 8.290 nan 0.000 0.543 227 F N 0.177 119.568 119.950 -0.933 0.000 2.443 227 F HA 0.518 5.010 4.527 -0.058 0.000 0.335 227 F C -0.505 174.630 175.800 -1.109 0.000 1.104 227 F CA -0.439 56.959 58.000 -1.004 0.000 1.013 227 F CB 2.076 40.132 39.000 -1.574 0.000 1.136 227 F HN 0.320 nan 8.300 nan 0.000 0.470 228 Y N 0.294 120.254 120.300 -0.566 0.000 2.376 228 Y HA 0.367 4.882 4.550 -0.059 0.000 0.340 228 Y C 0.224 175.886 175.900 -0.395 0.000 0.965 228 Y CA -1.347 56.380 58.100 -0.621 0.000 1.078 228 Y CB 1.672 39.338 38.460 -1.322 0.000 1.193 228 Y HN 0.454 nan 8.280 nan 0.000 0.452 229 T N 3.161 117.739 114.554 0.040 0.000 2.902 229 T HA -0.084 4.232 4.350 -0.057 0.000 0.301 229 T C -0.138 174.727 174.700 0.275 0.000 1.012 229 T CA 0.103 62.304 62.100 0.168 0.000 1.151 229 T CB -0.190 68.792 68.868 0.190 0.000 0.946 229 T HN 0.465 nan 8.240 nan 0.000 0.542 230 H N 4.290 123.513 119.070 0.255 0.000 3.067 230 H HA 0.192 4.714 4.556 -0.057 0.000 0.265 230 H C 0.915 176.411 175.328 0.280 0.000 1.234 230 H CA -0.631 55.640 56.048 0.372 0.000 1.452 230 H CB 0.032 29.991 29.762 0.329 0.000 1.527 230 H HN 0.390 nan 8.280 nan 0.000 0.486 231 V N 5.978 126.165 119.914 0.455 0.000 2.343 231 V HA -0.264 3.822 4.120 -0.057 0.000 0.247 231 V C 2.193 178.503 176.094 0.360 0.000 1.051 231 V CA 1.774 64.291 62.300 0.363 0.000 1.036 231 V CB -0.876 31.135 31.823 0.313 0.000 0.654 231 V HN 0.627 nan 8.190 nan 0.000 0.451 232 F N 1.200 121.349 119.950 0.332 0.000 2.216 232 F HA -0.128 4.364 4.527 -0.058 0.000 0.300 232 F C 2.483 178.392 175.800 0.181 0.000 1.085 232 F CA 1.482 59.623 58.000 0.237 0.000 1.326 232 F CB -0.248 38.879 39.000 0.212 0.000 1.027 232 F HN -0.033 nan 8.300 nan 0.000 0.497 233 R N 0.226 120.746 120.500 0.033 0.000 2.189 233 R HA 0.001 4.306 4.340 -0.057 0.000 0.223 233 R C 1.497 177.719 176.300 -0.131 0.000 1.092 233 R CA 0.980 56.949 56.100 -0.219 0.000 0.989 233 R CB -0.428 29.706 30.300 -0.278 0.000 0.876 233 R HN 0.383 nan 8.270 nan 0.000 0.457 234 L N 0.044 121.275 121.223 0.014 0.000 2.857 234 L HA 0.167 4.473 4.340 -0.057 0.000 0.249 234 L C 1.950 178.924 176.870 0.174 0.000 1.172 234 L CA -0.170 54.759 54.840 0.149 0.000 0.980 234 L CB 0.147 42.352 42.059 0.244 0.000 1.299 234 L HN -0.164 nan 8.230 nan 0.000 0.535 235 K N 0.886 121.274 120.400 -0.020 0.000 2.209 235 K HA -0.122 4.164 4.320 -0.057 0.000 0.204 235 K C 1.649 178.236 176.600 -0.023 0.000 1.048 235 K CA 0.998 57.273 56.287 -0.020 0.000 0.940 235 K CB 0.303 32.726 32.500 -0.129 0.000 0.729 235 K HN 0.141 nan 8.250 nan 0.000 0.451 236 K N -0.465 119.915 120.400 -0.034 0.000 2.097 236 K HA -0.164 4.121 4.320 -0.057 0.000 0.205 236 K C 1.652 178.270 176.600 0.029 0.000 1.050 236 K CA 0.947 57.224 56.287 -0.017 0.000 0.938 236 K CB -0.705 31.785 32.500 -0.015 0.000 0.718 236 K HN 0.325 nan 8.250 nan 0.000 0.442 237 W N 1.553 122.815 121.300 -0.065 0.000 2.436 237 W HA -0.004 4.621 4.660 -0.058 0.000 0.284 237 W C 1.552 177.998 176.519 -0.121 0.000 1.225 237 W CA 0.835 58.113 57.345 -0.111 0.000 1.271 237 W CB -0.130 29.211 29.460 -0.198 0.000 1.114 237 W HN -0.078 nan 8.180 nan 0.000 0.559 238 I N 0.670 121.168 120.570 -0.121 0.000 2.179 238 I HA -0.335 3.801 4.170 -0.057 0.000 0.242 238 I C 2.492 178.319 176.117 -0.484 0.000 1.088 238 I CA 1.750 62.812 61.300 -0.397 0.000 1.357 238 I CB -0.707 37.245 38.000 -0.080 0.000 1.051 238 I HN 0.047 nan 8.210 nan 0.000 0.409 239 Q N 1.369 120.992 119.800 -0.295 0.000 2.119 239 Q HA -0.172 4.134 4.340 -0.057 0.000 0.201 239 Q C 2.357 178.166 176.000 -0.318 0.000 0.972 239 Q CA 2.521 58.161 55.803 -0.271 0.000 0.847 239 Q CB -0.339 28.307 28.738 -0.152 0.000 0.903 239 Q HN 0.422 nan 8.270 nan 0.000 0.433 240 K N -0.398 119.813 120.400 -0.314 0.000 2.032 240 K HA -0.090 4.196 4.320 -0.057 0.000 0.209 240 K C 2.154 178.516 176.600 -0.395 0.000 1.048 240 K CA 1.678 57.785 56.287 -0.299 0.000 0.927 240 K CB -1.367 30.998 32.500 -0.225 0.000 0.712 240 K HN 0.167 nan 8.250 nan 0.000 0.441 241 V N 1.029 120.581 119.914 -0.603 0.000 2.261 241 V HA -0.227 3.858 4.120 -0.057 0.000 0.246 241 V C 2.529 178.322 176.094 -0.500 0.000 1.047 241 V CA 2.085 64.034 62.300 -0.584 0.000 1.015 241 V CB -0.384 30.795 31.823 -1.074 0.000 0.642 241 V HN 0.553 nan 8.190 nan 0.000 0.446 242 I N 0.021 120.145 120.570 -0.744 0.000 2.315 242 I HA -0.206 3.930 4.170 -0.057 0.000 0.248 242 I C 2.214 178.134 176.117 -0.328 0.000 1.117 242 I CA 1.443 62.288 61.300 -0.759 0.000 1.404 242 I CB -0.475 36.977 38.000 -0.913 0.000 1.071 242 I HN 0.310 nan 8.210 nan 0.000 0.419 243 D N 0.574 120.794 120.400 -0.301 0.000 2.097 243 D HA -0.189 4.417 4.640 -0.057 0.000 0.195 243 D C 2.253 178.415 176.300 -0.229 0.000 0.989 243 D CA 1.235 55.110 54.000 -0.208 0.000 0.827 243 D CB -0.312 40.374 40.800 -0.190 0.000 0.966 243 D HN 0.394 nan 8.370 nan 0.000 0.456 244 Q N -1.084 118.498 119.800 -0.363 0.000 2.167 244 Q HA -0.049 4.257 4.340 -0.057 0.000 0.202 244 Q C 1.042 176.583 176.000 -0.765 0.000 0.970 244 Q CA 0.833 56.262 55.803 -0.622 0.000 0.855 244 Q CB 0.049 28.232 28.738 -0.924 0.000 0.911 244 Q HN 0.361 nan 8.270 nan 0.000 0.438 245 F N -0.663 119.257 119.950 -0.051 0.000 2.688 245 F HA 0.306 4.799 4.527 -0.057 0.000 0.310 245 F C 1.165 177.115 175.800 0.250 0.000 1.098 245 F CA -0.068 57.999 58.000 0.113 0.000 1.228 245 F CB 0.636 39.729 39.000 0.155 0.000 1.042 245 F HN 0.002 nan 8.300 nan 0.000 0.557 246 G N 0.000 108.948 108.800 0.247 0.000 5.446 246 G HA2 0.000 3.926 3.960 -0.057 0.000 0.244 246 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 246 G CA 0.000 45.244 45.100 0.239 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925