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 1a2c_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 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 0.000 176.152 176.117 0.059 0.000 1.063 16 I CA 0.000 61.338 61.300 0.063 0.000 1.566 16 I CB 0.000 38.025 38.000 0.042 0.000 1.214 17 V N 5.115 125.067 119.914 0.065 0.000 2.435 17 V HA 0.480 4.545 4.120 -0.091 0.000 0.290 17 V C 0.428 176.558 176.094 0.060 0.000 1.030 17 V CA -0.434 61.901 62.300 0.057 0.000 0.881 17 V CB 1.460 33.315 31.823 0.055 0.000 0.983 17 V HN 0.841 nan 8.190 nan 0.000 0.445 18 E N 2.111 122.339 120.200 0.046 0.000 2.340 18 E HA -0.171 4.124 4.350 -0.091 0.000 0.240 18 E C 0.274 176.904 176.600 0.049 0.000 1.154 18 E CA 1.032 57.457 56.400 0.041 0.000 0.717 18 E CB -0.917 28.807 29.700 0.040 0.000 1.250 18 E HN 1.047 nan 8.360 nan 0.000 0.386 19 G N -0.790 108.035 108.800 0.042 0.000 3.015 19 G HA2 0.731 4.636 3.960 -0.091 0.000 0.281 19 G HA3 0.731 4.636 3.960 -0.091 0.000 0.281 19 G C -0.221 174.693 174.900 0.023 0.000 1.386 19 G CA 0.150 45.273 45.100 0.039 0.000 0.959 19 G HN 0.170 nan 8.290 nan 0.000 0.522 20 S N -0.722 114.987 115.700 0.016 0.000 2.766 20 S HA 0.594 5.009 4.470 -0.091 0.000 0.307 20 S C -1.146 173.455 174.600 0.002 0.000 1.121 20 S CA -0.913 57.294 58.200 0.011 0.000 0.980 20 S CB 1.665 64.873 63.200 0.013 0.000 1.159 20 S HN 0.475 nan 8.310 nan 0.000 0.546 21 D N 1.360 121.767 120.400 0.011 0.000 2.308 21 D HA 0.468 5.053 4.640 -0.091 0.000 0.251 21 D C 0.236 176.556 176.300 0.033 0.000 1.127 21 D CA -0.008 54.000 54.000 0.015 0.000 0.876 21 D CB 1.196 42.018 40.800 0.036 0.000 1.176 21 D HN 0.742 nan 8.370 nan 0.000 0.446 22 A N 3.131 125.966 122.820 0.025 0.000 2.483 22 A HA 0.041 4.307 4.320 -0.091 0.000 0.238 22 A C 0.633 178.269 177.584 0.087 0.000 1.070 22 A CA -0.118 51.930 52.037 0.019 0.000 0.770 22 A CB 0.192 19.171 19.000 -0.034 0.000 1.008 22 A HN 0.520 nan 8.150 nan 0.000 0.497 23 E N 1.003 121.197 120.200 -0.010 0.000 2.392 23 E HA 0.182 4.477 4.350 -0.091 0.000 0.259 23 E C -0.126 176.388 176.600 -0.145 0.000 1.108 23 E CA -0.444 55.922 56.400 -0.057 0.000 0.916 23 E CB 0.474 30.133 29.700 -0.068 0.000 0.989 23 E HN 0.489 nan 8.360 nan 0.000 0.432 24 I N 1.424 121.857 120.570 -0.228 0.000 2.648 24 I HA -0.038 4.078 4.170 -0.091 0.000 0.284 24 I C 1.421 177.454 176.117 -0.139 0.000 1.153 24 I CA 0.632 61.764 61.300 -0.281 0.000 1.426 24 I CB -0.222 37.632 38.000 -0.243 0.000 1.381 24 I HN 0.908 nan 8.210 nan 0.000 0.571 25 G N 5.572 114.316 108.800 -0.093 0.000 2.321 25 G HA2 -0.322 3.583 3.960 -0.091 0.000 0.287 25 G HA3 -0.322 3.583 3.960 -0.091 0.000 0.287 25 G C 0.912 175.656 174.900 -0.260 0.000 1.018 25 G CA 0.757 45.782 45.100 -0.125 0.000 0.855 25 G HN 0.754 nan 8.290 nan 0.000 0.507 26 M N -0.695 118.738 119.600 -0.278 0.000 2.419 26 M HA 0.221 4.646 4.480 -0.091 0.000 0.264 26 M C 1.256 177.185 176.300 -0.619 0.000 1.082 26 M CA 1.447 56.532 55.300 -0.359 0.000 1.119 26 M CB 0.393 32.846 32.600 -0.245 0.000 1.398 26 M HN 0.208 nan 8.290 nan 0.000 0.453 27 S N 0.470 115.763 115.700 -0.679 0.000 2.235 27 S HA 0.318 4.733 4.470 -0.091 0.000 0.152 27 S C -2.094 171.907 174.600 -0.998 0.000 1.649 27 S CA -1.157 56.403 58.200 -1.066 0.000 1.277 27 S CB 0.579 63.424 63.200 -0.593 0.000 1.299 27 S HN 0.165 nan 8.310 nan 0.000 0.388 28 P HA -0.008 nan 4.420 nan 0.000 0.228 28 P C 0.609 177.746 177.300 -0.272 0.000 1.151 28 P CA 0.686 63.509 63.100 -0.462 0.000 0.770 28 P CB -0.231 31.289 31.700 -0.300 0.000 0.786 29 W N -1.551 119.714 121.300 -0.058 0.000 3.278 29 W HA 0.417 5.027 4.660 -0.083 0.000 0.308 29 W C 0.417 176.934 176.519 -0.002 0.000 1.253 29 W CA -0.556 56.759 57.345 -0.050 0.000 1.759 29 W CB -1.324 28.096 29.460 -0.067 0.000 1.093 29 W HN -0.192 nan 8.180 nan 0.000 0.648 30 Q N 2.480 122.306 119.800 0.043 0.000 2.286 30 Q HA 0.333 4.618 4.340 -0.091 0.000 0.267 30 Q C -0.825 175.273 176.000 0.164 0.000 1.028 30 Q CA 0.099 55.938 55.803 0.061 0.000 0.901 30 Q CB 0.858 29.498 28.738 -0.163 0.000 1.183 30 Q HN 0.126 nan 8.270 nan 0.000 0.392 31 V N 5.689 125.745 119.914 0.235 0.000 2.604 31 V HA 0.439 4.504 4.120 -0.091 0.000 0.305 31 V C -0.275 176.050 176.094 0.385 0.000 1.043 31 V CA -0.862 61.609 62.300 0.283 0.000 0.888 31 V CB 1.821 33.778 31.823 0.223 0.000 0.995 31 V HN 0.920 nan 8.190 nan 0.000 0.429 32 M N 5.237 125.063 119.600 0.376 0.000 2.088 32 M HA 0.474 4.899 4.480 -0.091 0.000 0.346 32 M C -1.272 175.173 176.300 0.242 0.000 1.111 32 M CA -0.501 55.006 55.300 0.346 0.000 1.017 32 M CB 0.813 33.427 32.600 0.025 0.000 1.568 32 M HN 0.562 nan 8.290 nan 0.000 0.445 33 L N 6.043 127.410 121.223 0.241 0.000 2.315 33 L HA 0.368 4.653 4.340 -0.091 0.000 0.283 33 L C -1.611 175.396 176.870 0.230 0.000 1.089 33 L CA 0.033 54.991 54.840 0.196 0.000 0.833 33 L CB 0.566 42.719 42.059 0.156 0.000 1.170 33 L HN 0.745 nan 8.230 nan 0.000 0.442 34 F N 5.185 125.152 119.950 0.028 0.000 2.529 34 F HA 0.447 4.931 4.527 -0.072 0.000 0.320 34 F C 0.439 176.239 175.800 0.000 0.000 1.118 34 F CA -0.654 57.347 58.000 0.001 0.000 0.915 34 F CB 1.346 40.333 39.000 -0.022 0.000 1.161 34 F HN 0.463 nan 8.300 nan 0.000 0.445 35 R N 1.606 121.818 120.500 -0.481 0.000 2.811 35 R HA 0.312 4.597 4.340 -0.091 0.000 0.237 35 R C -0.163 175.908 176.300 -0.380 0.000 1.231 35 R CA -0.469 55.430 56.100 -0.335 0.000 1.070 35 R CB 0.557 30.681 30.300 -0.293 0.000 1.126 35 R HN 0.654 nan 8.270 nan 0.000 0.540 36 S N 1.901 117.542 115.700 -0.098 0.000 2.589 36 S HA 0.074 4.489 4.470 -0.091 0.000 0.306 36 S C -2.058 172.491 174.600 -0.085 0.000 1.221 36 S CA -1.166 56.986 58.200 -0.079 0.000 1.159 36 S CB 0.081 63.253 63.200 -0.047 0.000 0.990 36 S HN 0.245 nan 8.310 nan 0.000 0.514 37 P HA 0.098 nan 4.420 nan 0.000 0.268 37 P C -0.581 176.605 177.300 -0.190 0.000 1.204 37 P CA -0.219 62.818 63.100 -0.105 0.000 0.768 37 P CB 0.330 31.978 31.700 -0.088 0.000 0.842 38 Q N 2.296 121.989 119.800 -0.179 0.000 2.283 38 Q HA 0.074 4.359 4.340 -0.091 0.000 0.269 38 Q C 0.099 175.772 176.000 -0.544 0.000 1.187 38 Q CA 0.613 56.215 55.803 -0.335 0.000 0.922 38 Q CB -0.059 28.700 28.738 0.034 0.000 1.323 38 Q HN 0.484 nan 8.270 nan 0.000 0.432 39 E N 1.699 121.290 120.200 -1.015 0.000 2.392 39 E HA 0.305 4.600 4.350 -0.091 0.000 0.279 39 E C -1.449 174.725 176.600 -0.710 0.000 0.964 39 E CA -1.113 54.870 56.400 -0.694 0.000 0.777 39 E CB 0.751 30.277 29.700 -0.290 0.000 1.249 39 E HN 0.246 nan 8.360 nan 0.000 0.449 40 L N 3.080 124.191 121.223 -0.188 0.000 2.500 40 L HA 0.122 4.407 4.340 -0.091 0.000 0.272 40 L C -0.192 176.686 176.870 0.013 0.000 1.149 40 L CA 0.339 55.221 54.840 0.069 0.000 0.897 40 L CB 0.092 42.236 42.059 0.142 0.000 1.178 40 L HN 0.831 nan 8.230 nan 0.000 0.473 41 L N 3.858 125.100 121.223 0.032 0.000 2.130 41 L HA 0.151 4.436 4.340 -0.091 0.000 0.200 41 L C 0.471 177.395 176.870 0.089 0.000 1.075 41 L CA 0.452 55.313 54.840 0.035 0.000 0.768 41 L CB 0.038 42.107 42.059 0.017 0.000 0.933 41 L HN 0.661 nan 8.230 nan 0.000 0.451 42 c N -2.527 116.150 118.600 0.127 0.000 3.272 42 c HA 0.587 5.102 4.570 -0.091 0.000 0.363 42 c C 0.558 174.778 174.090 0.216 0.000 1.514 42 c CA -0.898 55.522 56.329 0.150 0.000 1.185 42 c CB 0.732 43.295 42.510 0.089 0.000 1.716 42 c HN 0.453 nan 8.230 nan 0.000 0.440 43 G N -0.218 108.708 108.800 0.211 0.000 2.606 43 G HA2 0.909 4.814 3.960 -0.091 0.000 0.262 43 G HA3 0.909 4.814 3.960 -0.091 0.000 0.262 43 G C -0.648 174.373 174.900 0.202 0.000 1.394 43 G CA 0.267 45.514 45.100 0.244 0.000 1.044 43 G HN 2.013 nan 8.290 nan 0.000 0.553 44 A N -1.841 121.101 122.820 0.203 0.000 2.519 44 A HA 0.628 4.893 4.320 -0.091 0.000 0.298 44 A C -0.498 177.212 177.584 0.210 0.000 0.963 44 A CA 0.249 52.403 52.037 0.195 0.000 0.624 44 A CB 0.295 19.409 19.000 0.190 0.000 1.356 44 A HN 2.188 nan 8.150 nan 0.000 0.441 45 S N 0.410 116.235 115.700 0.208 0.000 2.548 45 S HA 0.761 5.177 4.470 -0.091 0.000 0.286 45 S C -0.752 173.971 174.600 0.203 0.000 1.098 45 S CA -0.740 57.593 58.200 0.222 0.000 0.930 45 S CB 1.637 64.954 63.200 0.195 0.000 1.070 45 S HN 1.354 nan 8.310 nan 0.000 0.480 46 L N 3.849 125.197 121.223 0.209 0.000 2.290 46 L HA 0.477 4.762 4.340 -0.091 0.000 0.284 46 L C 0.348 177.284 176.870 0.110 0.000 1.078 46 L CA -0.530 54.408 54.840 0.164 0.000 0.815 46 L CB 0.994 43.126 42.059 0.121 0.000 1.162 46 L HN 0.988 nan 8.230 nan 0.000 0.435 47 I N 1.136 121.785 120.570 0.133 0.000 4.081 47 I HA 0.288 4.404 4.170 -0.091 0.000 0.333 47 I C 0.245 176.422 176.117 0.099 0.000 1.413 47 I CA -0.131 61.218 61.300 0.083 0.000 1.110 47 I CB 0.601 38.653 38.000 0.087 0.000 1.082 47 I HN 0.546 nan 8.210 nan 0.000 0.402 48 S N 0.720 116.514 115.700 0.157 0.000 2.654 48 S HA 0.094 4.509 4.470 -0.091 0.000 0.267 48 S C -0.398 174.426 174.600 0.374 0.000 1.151 48 S CA 0.036 58.379 58.200 0.239 0.000 0.873 48 S CB 0.494 63.856 63.200 0.270 0.000 1.181 48 S HN 0.315 nan 8.310 nan 0.000 0.489 49 D N -0.015 120.691 120.400 0.511 0.000 2.355 49 D HA 0.116 4.702 4.640 -0.091 0.000 0.218 49 D C 1.194 177.630 176.300 0.227 0.000 1.004 49 D CA 0.130 54.419 54.000 0.483 0.000 0.880 49 D CB -0.086 40.808 40.800 0.157 0.000 0.911 49 D HN 0.352 nan 8.370 nan 0.000 0.528 50 R N -0.999 119.606 120.500 0.175 0.000 2.373 50 R HA 0.170 4.455 4.340 -0.091 0.000 0.221 50 R C -0.481 175.684 176.300 -0.225 0.000 0.893 50 R CA -0.032 56.040 56.100 -0.046 0.000 1.049 50 R CB 0.419 30.628 30.300 -0.152 0.000 1.119 50 R HN 0.132 nan 8.270 nan 0.000 0.535 51 W N 0.133 121.501 121.300 0.113 0.000 2.736 51 W HA 0.518 5.123 4.660 -0.091 0.000 0.335 51 W C -0.454 176.131 176.519 0.109 0.000 1.059 51 W CA -0.680 56.727 57.345 0.102 0.000 1.226 51 W CB 1.619 31.119 29.460 0.067 0.000 1.416 51 W HN -0.426 nan 8.180 nan 0.000 0.505 52 V N 4.066 124.192 119.914 0.354 0.000 2.735 52 V HA 0.531 4.596 4.120 -0.091 0.000 0.310 52 V C -1.096 175.172 176.094 0.291 0.000 1.061 52 V CA -1.114 61.348 62.300 0.270 0.000 0.913 52 V CB 1.818 33.766 31.823 0.208 0.000 1.005 52 V HN 0.388 nan 8.190 nan 0.000 0.428 53 L N 3.665 125.035 121.223 0.244 0.000 2.365 53 L HA 0.925 5.210 4.340 -0.091 0.000 0.273 53 L C -0.291 176.703 176.870 0.206 0.000 1.000 53 L CA 0.661 55.644 54.840 0.239 0.000 0.819 53 L CB 2.132 44.321 42.059 0.216 0.000 1.284 53 L HN 0.822 nan 8.230 nan 0.000 0.418 54 T N 2.732 117.403 114.554 0.194 0.000 2.731 54 T HA 0.788 5.083 4.350 -0.091 0.000 0.300 54 T C -1.136 173.616 174.700 0.087 0.000 1.283 54 T CA -0.045 62.138 62.100 0.138 0.000 1.005 54 T CB 1.270 70.211 68.868 0.122 0.000 1.420 54 T HN 0.924 nan 8.240 nan 0.000 0.503 55 A N 0.811 123.632 122.820 0.002 0.000 2.425 55 A HA 0.636 4.901 4.320 -0.091 0.000 0.249 55 A C 1.556 179.028 177.584 -0.187 0.000 1.084 55 A CA 0.393 52.377 52.037 -0.088 0.000 0.781 55 A CB -0.109 18.780 19.000 -0.185 0.000 1.019 55 A HN 1.203 nan 8.150 nan 0.000 0.490 56 A N 1.112 123.761 122.820 -0.286 0.000 2.015 56 A HA -0.127 4.139 4.320 -0.091 0.000 0.219 56 A C 1.773 179.123 177.584 -0.391 0.000 1.163 56 A CA 1.631 53.415 52.037 -0.421 0.000 0.646 56 A CB -0.933 17.587 19.000 -0.800 0.000 0.806 56 A HN 1.096 nan 8.150 nan 0.000 0.448 57 H N -1.663 117.263 119.070 -0.241 0.000 2.521 57 H HA -0.096 4.405 4.556 -0.091 0.000 0.286 57 H C 1.757 177.111 175.328 0.042 0.000 1.034 57 H CA 1.387 57.454 56.048 0.032 0.000 1.278 57 H CB -0.776 29.091 29.762 0.175 0.000 1.386 57 H HN 0.410 nan 8.280 nan 0.000 0.567 58 c N 1.262 119.611 118.600 -0.417 0.000 2.410 58 c HA 0.062 4.577 4.570 -0.091 0.000 0.281 58 c C 1.528 175.596 174.090 -0.036 0.000 1.318 58 c CA 0.135 56.364 56.329 -0.168 0.000 1.776 58 c CB -0.950 41.468 42.510 -0.153 0.000 1.942 58 c HN 0.345 nan 8.230 nan 0.000 0.508 59 L N -0.246 120.959 121.223 -0.030 0.000 2.358 59 L HA 0.443 4.728 4.340 -0.091 0.000 0.268 59 L C 0.564 177.449 176.870 0.025 0.000 1.032 59 L CA -0.071 54.774 54.840 0.008 0.000 0.805 59 L CB 0.859 42.928 42.059 0.017 0.000 1.253 59 L HN 0.011 nan 8.230 nan 0.000 0.452 60 T N -2.313 112.232 114.554 -0.014 0.000 2.912 60 T HA 0.205 4.500 4.350 -0.091 0.000 0.280 60 T C 0.955 175.645 174.700 -0.016 0.000 0.989 60 T CA -0.547 61.542 62.100 -0.020 0.000 0.995 60 T CB 1.056 69.909 68.868 -0.025 0.000 1.077 60 T HN 0.719 nan 8.240 nan 0.000 0.531 61 E N 1.757 121.942 120.200 -0.025 0.000 2.058 61 E HA -0.177 4.119 4.350 -0.091 0.000 0.194 61 E C 1.279 177.870 176.600 -0.014 0.000 0.997 61 E CA 1.473 57.860 56.400 -0.023 0.000 0.801 61 E CB -0.395 29.278 29.700 -0.045 0.000 0.746 61 E HN 0.848 nan 8.360 nan 0.000 0.450 62 N N 1.072 119.761 118.700 -0.017 0.000 2.346 62 N HA -0.003 4.682 4.740 -0.091 0.000 0.225 62 N C -0.202 175.302 175.510 -0.009 0.000 1.144 62 N CA 0.148 53.191 53.050 -0.011 0.000 0.837 62 N CB 0.379 38.858 38.487 -0.015 0.000 1.069 62 N HN 0.014 nan 8.380 nan 0.000 0.487 63 D N 0.440 120.835 120.400 -0.009 0.000 2.355 63 D HA 0.242 4.828 4.640 -0.091 0.000 0.206 63 D C 0.258 176.553 176.300 -0.009 0.000 1.010 63 D CA 0.463 54.454 54.000 -0.014 0.000 0.875 63 D CB 0.578 41.367 40.800 -0.018 0.000 0.966 63 D HN 0.255 nan 8.370 nan 0.000 0.512 64 L N 0.142 121.371 121.223 0.010 0.000 2.301 64 L HA 0.515 4.801 4.340 -0.091 0.000 0.264 64 L C -0.952 175.958 176.870 0.066 0.000 1.016 64 L CA -1.068 53.794 54.840 0.037 0.000 0.821 64 L CB 1.733 43.817 42.059 0.041 0.000 1.346 64 L HN -0.224 nan 8.230 nan 0.000 0.429 65 L N 1.101 122.394 121.223 0.117 0.000 2.333 65 L HA 0.691 4.976 4.340 -0.091 0.000 0.263 65 L C -0.477 176.475 176.870 0.137 0.000 1.014 65 L CA -0.750 54.163 54.840 0.122 0.000 0.820 65 L CB 2.349 44.498 42.059 0.149 0.000 1.352 65 L HN 0.330 nan 8.230 nan 0.000 0.421 66 V N -0.112 119.867 119.914 0.107 0.000 2.513 66 V HA 0.696 4.762 4.120 -0.091 0.000 0.299 66 V C -0.204 175.945 176.094 0.092 0.000 1.035 66 V CA -0.912 61.459 62.300 0.119 0.000 0.889 66 V CB 1.709 33.603 31.823 0.119 0.000 0.988 66 V HN 0.661 nan 8.190 nan 0.000 0.440 67 R N 4.088 124.637 120.500 0.081 0.000 2.343 67 R HA 0.730 5.015 4.340 -0.091 0.000 0.320 67 R C -1.182 175.175 176.300 0.094 0.000 0.956 67 R CA -0.495 55.626 56.100 0.036 0.000 0.836 67 R CB 1.935 32.185 30.300 -0.083 0.000 1.151 67 R HN 0.775 nan 8.270 nan 0.000 0.450 68 I N 0.183 120.815 120.570 0.103 0.000 2.530 68 I HA 0.434 4.549 4.170 -0.091 0.000 0.297 68 I C 0.988 177.178 176.117 0.121 0.000 1.011 68 I CA -0.567 60.816 61.300 0.138 0.000 1.107 68 I CB 2.129 40.216 38.000 0.145 0.000 1.285 68 I HN 0.871 nan 8.210 nan 0.000 0.436 69 G N 3.368 112.251 108.800 0.139 0.000 2.163 69 G HA2 -0.182 3.724 3.960 -0.091 0.000 0.213 69 G HA3 -0.182 3.724 3.960 -0.091 0.000 0.213 69 G C 0.125 175.080 174.900 0.092 0.000 0.991 69 G CA -0.557 44.617 45.100 0.124 0.000 0.653 69 G HN 0.555 nan 8.290 nan 0.000 0.518 70 K N -0.838 119.663 120.400 0.168 0.000 2.168 70 K HA 0.551 4.816 4.320 -0.091 0.000 0.258 70 K C 0.723 177.564 176.600 0.402 0.000 1.010 70 K CA 0.008 56.402 56.287 0.179 0.000 0.929 70 K CB 1.256 33.780 32.500 0.039 0.000 0.998 70 K HN 0.348 nan 8.250 nan 0.000 0.479 71 H N -0.524 118.685 119.070 0.230 0.000 2.006 71 H HA 0.069 4.559 4.556 -0.110 0.000 0.189 71 H C 0.051 175.597 175.328 0.364 0.000 0.887 71 H CA 0.220 56.433 56.048 0.276 0.000 0.958 71 H CB 0.328 30.137 29.762 0.080 0.000 1.163 71 H HN 0.486 nan 8.280 nan 0.000 0.364 72 S N 0.808 116.559 115.700 0.084 0.000 2.549 72 S HA 0.103 4.518 4.470 -0.091 0.000 0.279 72 S C 1.494 175.943 174.600 -0.252 0.000 1.321 72 S CA -0.134 58.033 58.200 -0.055 0.000 1.054 72 S CB 0.957 64.123 63.200 -0.056 0.000 0.899 72 S HN 0.551 nan 8.310 nan 0.000 0.497 73 R N 2.233 122.568 120.500 -0.274 0.000 2.070 73 R HA -0.085 4.200 4.340 -0.091 0.000 0.233 73 R C 2.008 178.076 176.300 -0.385 0.000 1.137 73 R CA 2.315 58.100 56.100 -0.525 0.000 0.945 73 R CB -0.701 29.497 30.300 -0.169 0.000 0.845 73 R HN 0.843 nan 8.270 nan 0.000 0.430 74 T N -2.096 112.342 114.554 -0.194 0.000 2.990 74 T HA 0.279 4.574 4.350 -0.091 0.000 0.250 74 T C 0.750 175.389 174.700 -0.102 0.000 1.041 74 T CA -0.568 61.460 62.100 -0.121 0.000 1.010 74 T CB 0.170 69.012 68.868 -0.044 0.000 1.003 74 T HN -0.041 nan 8.240 nan 0.000 0.499 75 R N 1.115 121.556 120.500 -0.098 0.000 2.641 75 R HA 0.360 4.645 4.340 -0.091 0.000 0.269 75 R C -0.023 176.245 176.300 -0.054 0.000 1.074 75 R CA -0.363 55.702 56.100 -0.058 0.000 1.133 75 R CB 0.403 30.670 30.300 -0.054 0.000 1.029 75 R HN 0.426 nan 8.270 nan 0.000 0.488 76 Y N 1.115 121.335 120.300 -0.132 0.000 2.707 76 Y HA 0.177 4.697 4.550 -0.050 0.000 0.409 76 Y C 1.601 177.433 175.900 -0.114 0.000 1.343 76 Y CA 0.049 58.061 58.100 -0.146 0.000 1.663 76 Y CB 0.438 38.823 38.460 -0.125 0.000 1.678 76 Y HN 0.581 nan 8.280 nan 0.000 0.687 77 R N -1.055 118.964 120.500 -0.803 0.000 3.246 77 R HA 0.270 4.555 4.340 -0.091 0.000 0.144 77 R C -0.247 175.842 176.300 -0.351 0.000 0.772 77 R CA 0.596 56.309 56.100 -0.646 0.000 1.364 77 R CB 0.033 30.199 30.300 -0.223 0.000 1.665 77 R HN 0.739 nan 8.270 nan 0.000 0.520 78 N N 0.144 118.693 118.700 -0.250 0.000 2.299 78 N HA 0.154 4.839 4.740 -0.091 0.000 0.246 78 N C 0.424 175.842 175.510 -0.153 0.000 1.254 78 N CA 0.047 53.009 53.050 -0.146 0.000 0.879 78 N CB 1.365 39.805 38.487 -0.079 0.000 1.214 78 N HN 0.232 nan 8.380 nan 0.000 0.510 79 I N -0.831 119.592 120.570 -0.245 0.000 3.136 79 I HA 0.223 4.339 4.170 -0.091 0.000 0.262 79 I C 0.539 176.553 176.117 -0.173 0.000 1.132 79 I CA 0.338 61.454 61.300 -0.306 0.000 1.450 79 I CB 0.179 37.824 38.000 -0.591 0.000 1.315 79 I HN -0.010 nan 8.210 nan 0.000 0.460 80 E N 2.066 122.153 120.200 -0.189 0.000 2.319 80 E HA 0.447 4.743 4.350 -0.091 0.000 0.268 80 E C -1.035 175.554 176.600 -0.017 0.000 1.050 80 E CA -0.760 55.591 56.400 -0.082 0.000 0.878 80 E CB 1.101 30.731 29.700 -0.117 0.000 1.066 80 E HN 0.204 nan 8.360 nan 0.000 0.406 81 K N 2.162 122.589 120.400 0.045 0.000 2.397 81 K HA 0.455 4.721 4.320 -0.091 0.000 0.253 81 K C -0.898 175.747 176.600 0.076 0.000 0.932 81 K CA -0.351 55.980 56.287 0.072 0.000 0.795 81 K CB 1.911 34.460 32.500 0.082 0.000 1.159 81 K HN 0.463 nan 8.250 nan 0.000 0.424 82 I N 2.031 122.647 120.570 0.076 0.000 2.359 82 I HA 0.403 4.518 4.170 -0.091 0.000 0.294 82 I C -0.403 175.745 176.117 0.052 0.000 0.987 82 I CA -0.582 60.752 61.300 0.058 0.000 1.225 82 I CB 1.777 39.805 38.000 0.047 0.000 1.366 82 I HN 0.549 nan 8.210 nan 0.000 0.466 83 S N 6.238 121.969 115.700 0.052 0.000 2.595 83 S HA 0.661 5.076 4.470 -0.091 0.000 0.281 83 S C -0.497 174.123 174.600 0.035 0.000 1.117 83 S CA -1.057 57.167 58.200 0.040 0.000 0.873 83 S CB 2.331 65.555 63.200 0.041 0.000 1.108 83 S HN 0.415 nan 8.310 nan 0.000 0.477 84 M N 1.891 121.502 119.600 0.017 0.000 2.444 84 M HA 0.510 4.935 4.480 -0.091 0.000 0.319 84 M C -1.028 175.269 176.300 -0.005 0.000 1.183 84 M CA -0.452 54.853 55.300 0.010 0.000 1.032 84 M CB 0.405 33.005 32.600 -0.000 0.000 1.569 84 M HN 0.527 nan 8.290 nan 0.000 0.468 85 L N 0.341 121.559 121.223 -0.008 0.000 2.331 85 L HA 0.419 4.704 4.340 -0.091 0.000 0.275 85 L C 1.094 177.936 176.870 -0.045 0.000 1.022 85 L CA -0.366 54.457 54.840 -0.028 0.000 0.812 85 L CB 1.286 43.341 42.059 -0.007 0.000 1.257 85 L HN 0.780 nan 8.230 nan 0.000 0.435 86 E N 0.431 120.588 120.200 -0.073 0.000 2.162 86 E HA 0.147 4.442 4.350 -0.091 0.000 0.193 86 E C -0.131 176.414 176.600 -0.093 0.000 0.953 86 E CA 0.529 56.882 56.400 -0.079 0.000 0.849 86 E CB 0.745 30.388 29.700 -0.095 0.000 0.810 86 E HN 0.366 nan 8.360 nan 0.000 0.470 87 K N 0.188 120.532 120.400 -0.094 0.000 2.556 87 K HA 0.460 4.725 4.320 -0.091 0.000 0.274 87 K C -1.257 175.292 176.600 -0.085 0.000 0.966 87 K CA -0.577 55.606 56.287 -0.173 0.000 0.865 87 K CB 1.926 34.271 32.500 -0.259 0.000 1.444 87 K HN -0.013 nan 8.250 nan 0.000 0.433 88 I N 2.143 122.587 120.570 -0.210 0.000 2.498 88 I HA 0.382 4.498 4.170 -0.091 0.000 0.290 88 I C -1.304 174.746 176.117 -0.112 0.000 1.032 88 I CA -0.896 60.399 61.300 -0.008 0.000 1.073 88 I CB 1.501 39.514 38.000 0.022 0.000 1.251 88 I HN 0.430 nan 8.210 nan 0.000 0.426 89 Y N 6.053 126.504 120.300 0.251 0.000 2.329 89 Y HA 0.492 4.987 4.550 -0.092 0.000 0.328 89 Y C -0.112 176.036 175.900 0.413 0.000 0.992 89 Y CA -0.806 57.492 58.100 0.330 0.000 1.151 89 Y CB 1.597 40.301 38.460 0.406 0.000 1.150 89 Y HN 0.232 nan 8.280 nan 0.000 0.450 90 I N 2.519 123.364 120.570 0.458 0.000 2.577 90 I HA 0.173 4.288 4.170 -0.091 0.000 0.305 90 I C 0.503 176.799 176.117 0.299 0.000 0.986 90 I CA -0.818 60.674 61.300 0.319 0.000 1.189 90 I CB 1.079 39.220 38.000 0.234 0.000 1.355 90 I HN 0.650 nan 8.210 nan 0.000 0.476 91 H N 7.218 126.183 119.070 -0.175 0.000 3.004 91 H HA 0.059 4.560 4.556 -0.092 0.000 0.316 91 H C -1.692 173.596 175.328 -0.066 0.000 1.014 91 H CA -1.132 54.591 56.048 -0.542 0.000 1.454 91 H CB 1.248 30.517 29.762 -0.822 0.000 1.472 91 H HN 0.252 nan 8.280 nan 0.000 0.571 92 P HA -0.090 nan 4.420 nan 0.000 0.223 92 P C 0.645 178.104 177.300 0.264 0.000 1.144 92 P CA 1.167 64.418 63.100 0.252 0.000 0.783 92 P CB 0.338 32.157 31.700 0.199 0.000 0.771 93 R N -1.689 119.042 120.500 0.385 0.000 2.613 93 R HA 0.133 4.418 4.340 -0.091 0.000 0.361 93 R C 0.080 176.346 176.300 -0.057 0.000 1.072 93 R CA -0.712 55.436 56.100 0.081 0.000 1.089 93 R CB -0.378 29.920 30.300 -0.003 0.000 1.343 93 R HN 0.190 nan 8.270 nan 0.000 0.571 94 Y N 2.351 122.596 120.300 -0.092 0.000 2.729 94 Y HA -0.033 4.463 4.550 -0.090 0.000 0.331 94 Y C 0.110 175.978 175.900 -0.053 0.000 1.208 94 Y CA -0.606 57.454 58.100 -0.067 0.000 1.521 94 Y CB 0.067 38.564 38.460 0.062 0.000 1.233 94 Y HN -0.125 nan 8.280 nan 0.000 0.539 95 N N 8.704 127.290 118.700 -0.191 0.000 2.807 95 N HA 0.000 4.686 4.740 -0.091 0.000 0.259 95 N C -0.143 175.024 175.510 -0.572 0.000 1.149 95 N CA -0.386 52.407 53.050 -0.428 0.000 1.042 95 N CB -0.259 38.061 38.487 -0.278 0.000 1.367 95 N HN 0.806 nan 8.380 nan 0.000 0.516 96 W N 3.440 124.246 121.300 -0.823 0.000 2.423 96 W HA 0.162 4.768 4.660 -0.091 0.000 0.447 96 W C 0.894 177.221 176.519 -0.319 0.000 0.711 96 W CA -0.610 56.365 57.345 -0.617 0.000 2.283 96 W CB -0.774 28.306 29.460 -0.632 0.000 0.914 96 W HN 0.498 nan 8.180 nan 0.000 0.641 97 E N 3.241 123.243 120.200 -0.330 0.000 2.103 97 E HA -0.342 3.953 4.350 -0.091 0.000 0.229 97 E C 1.148 177.576 176.600 -0.286 0.000 1.061 97 E CA 2.853 59.099 56.400 -0.258 0.000 0.916 97 E CB -0.249 29.315 29.700 -0.226 0.000 0.806 97 E HN 0.401 nan 8.360 nan 0.000 0.489 98 N N -0.253 118.274 118.700 -0.289 0.000 2.282 98 N HA 0.062 4.747 4.740 -0.091 0.000 0.240 98 N C 0.310 175.606 175.510 -0.356 0.000 1.182 98 N CA 0.023 52.841 53.050 -0.386 0.000 0.874 98 N CB 0.223 38.537 38.487 -0.289 0.000 1.126 98 N HN 0.389 nan 8.380 nan 0.000 0.516 99 L N -0.625 120.481 121.223 -0.194 0.000 4.040 99 L HA -0.225 4.060 4.340 -0.091 0.000 0.410 99 L C -0.606 176.371 176.870 0.180 0.000 1.187 99 L CA 0.591 55.466 54.840 0.058 0.000 0.956 99 L CB -1.626 40.432 42.059 -0.002 0.000 2.022 99 L HN 0.241 nan 8.230 nan 0.000 0.897 100 D N 1.340 121.781 120.400 0.070 0.000 2.493 100 D HA 0.155 4.741 4.640 -0.091 0.000 0.240 100 D C 0.988 177.341 176.300 0.089 0.000 1.142 100 D CA 0.541 54.579 54.000 0.063 0.000 0.872 100 D CB 0.378 41.157 40.800 -0.035 0.000 1.173 100 D HN 0.208 nan 8.370 nan 0.000 0.467 101 R N 1.572 122.096 120.500 0.040 0.000 3.418 101 R HA -0.205 4.080 4.340 -0.091 0.000 0.274 101 R C -0.707 175.594 176.300 0.001 0.000 1.108 101 R CA 0.422 56.474 56.100 -0.080 0.000 0.741 101 R CB -1.706 28.324 30.300 -0.449 0.000 1.223 101 R HN 0.419 nan 8.270 nan 0.000 0.434 102 D N 1.340 121.795 120.400 0.092 0.000 2.498 102 D HA 0.355 4.940 4.640 -0.091 0.000 0.229 102 D C -0.308 175.984 176.300 -0.013 0.000 1.188 102 D CA 0.249 54.248 54.000 -0.001 0.000 1.028 102 D CB 0.125 41.058 40.800 0.223 0.000 1.087 102 D HN 0.357 nan 8.370 nan 0.000 0.510 103 I N 1.353 121.866 120.570 -0.095 0.000 2.743 103 I HA 0.624 4.739 4.170 -0.091 0.000 0.292 103 I C -1.941 174.186 176.117 0.016 0.000 1.343 103 I CA -0.350 60.959 61.300 0.014 0.000 1.038 103 I CB 1.574 39.622 38.000 0.080 0.000 1.311 103 I HN 0.282 nan 8.210 nan 0.000 0.426 104 A N 6.935 129.887 122.820 0.220 0.000 2.604 104 A HA 0.816 5.081 4.320 -0.091 0.000 0.295 104 A C -2.270 175.575 177.584 0.435 0.000 1.067 104 A CA -0.494 51.767 52.037 0.373 0.000 0.683 104 A CB 1.558 20.686 19.000 0.212 0.000 1.281 104 A HN 0.611 nan 8.150 nan 0.000 0.407 105 L N 1.492 123.039 121.223 0.541 0.000 2.362 105 L HA 0.661 4.946 4.340 -0.091 0.000 0.275 105 L C -0.501 176.722 176.870 0.588 0.000 0.998 105 L CA -0.221 54.931 54.840 0.519 0.000 0.820 105 L CB 1.942 44.238 42.059 0.395 0.000 1.270 105 L HN 0.769 nan 8.230 nan 0.000 0.415 106 M N 4.079 123.961 119.600 0.471 0.000 2.125 106 M HA 0.354 4.779 4.480 -0.091 0.000 0.321 106 M C -0.728 175.638 176.300 0.110 0.000 0.983 106 M CA -0.747 54.722 55.300 0.282 0.000 0.934 106 M CB 1.731 34.443 32.600 0.186 0.000 1.542 106 M HN 0.325 nan 8.290 nan 0.000 0.424 107 K N 4.403 124.666 120.400 -0.229 0.000 2.213 107 K HA 0.625 4.890 4.320 -0.091 0.000 0.270 107 K C -1.170 175.181 176.600 -0.415 0.000 1.002 107 K CA -0.426 55.296 56.287 -0.941 0.000 0.868 107 K CB 0.932 32.448 32.500 -1.641 0.000 1.093 107 K HN 0.693 nan 8.250 nan 0.000 0.454 108 L N 3.881 124.890 121.223 -0.356 0.000 2.439 108 L HA 0.140 4.425 4.340 -0.091 0.000 0.269 108 L C 1.446 178.235 176.870 -0.134 0.000 1.179 108 L CA -0.334 54.412 54.840 -0.157 0.000 0.828 108 L CB 0.567 42.575 42.059 -0.084 0.000 1.106 108 L HN 0.871 nan 8.230 nan 0.000 0.467 109 K N 1.025 121.381 120.400 -0.074 0.000 2.280 109 K HA -0.105 4.161 4.320 -0.091 0.000 0.202 109 K C 0.090 176.661 176.600 -0.048 0.000 1.047 109 K CA 1.313 57.566 56.287 -0.058 0.000 0.942 109 K CB 0.194 32.673 32.500 -0.034 0.000 0.739 109 K HN 0.340 nan 8.250 nan 0.000 0.457 110 K N -0.543 119.831 120.400 -0.043 0.000 2.562 110 K HA 0.281 4.546 4.320 -0.091 0.000 0.267 110 K C -2.924 173.661 176.600 -0.025 0.000 0.938 110 K CA -2.222 54.046 56.287 -0.031 0.000 0.840 110 K CB 1.734 34.224 32.500 -0.016 0.000 1.390 110 K HN -0.326 nan 8.250 nan 0.000 0.428 111 P HA 0.106 nan 4.420 nan 0.000 0.272 111 P C -0.771 176.524 177.300 -0.007 0.000 1.223 111 P CA -0.516 62.578 63.100 -0.012 0.000 0.784 111 P CB 0.494 32.178 31.700 -0.027 0.000 0.923 112 V N -0.409 119.520 119.914 0.025 0.000 2.834 112 V HA 0.772 4.837 4.120 -0.091 0.000 0.313 112 V C 0.304 176.333 176.094 -0.108 0.000 1.060 112 V CA -1.175 61.157 62.300 0.053 0.000 0.989 112 V CB 1.113 33.067 31.823 0.218 0.000 1.041 112 V HN 0.684 nan 8.190 nan 0.000 0.459 113 A N 1.591 124.385 122.820 -0.042 0.000 2.317 113 A HA 0.860 5.125 4.320 -0.091 0.000 0.327 113 A C -0.727 176.928 177.584 0.118 0.000 1.178 113 A CA -0.383 51.564 52.037 -0.150 0.000 0.817 113 A CB 0.460 19.427 19.000 -0.054 0.000 1.189 113 A HN 0.527 nan 8.150 nan 0.000 0.489 114 F N 1.134 121.131 119.950 0.078 0.000 2.375 114 F HA 0.700 5.170 4.527 -0.095 0.000 0.313 114 F C 1.282 177.133 175.800 0.085 0.000 1.176 114 F CA -0.199 57.863 58.000 0.104 0.000 1.142 114 F CB 1.073 40.166 39.000 0.156 0.000 1.275 114 F HN 0.813 nan 8.300 nan 0.000 0.544 115 S N -0.801 115.071 115.700 0.287 0.000 2.714 115 S HA 0.284 4.699 4.470 -0.091 0.000 0.280 115 S C -0.325 174.254 174.600 -0.035 0.000 1.200 115 S CA -0.648 57.627 58.200 0.124 0.000 0.900 115 S CB 0.786 64.092 63.200 0.177 0.000 1.235 115 S HN 0.332 nan 8.310 nan 0.000 0.512 116 D N -0.124 120.106 120.400 -0.282 0.000 2.347 116 D HA 0.200 4.785 4.640 -0.091 0.000 0.215 116 D C 0.613 176.483 176.300 -0.717 0.000 0.976 116 D CA 1.048 54.697 54.000 -0.585 0.000 0.884 116 D CB -0.182 40.129 40.800 -0.815 0.000 0.915 116 D HN 0.521 nan 8.370 nan 0.000 0.526 117 Y N -0.438 119.852 120.300 -0.016 0.000 2.498 117 Y HA 0.342 4.859 4.550 -0.054 0.000 0.259 117 Y C 0.815 176.698 175.900 -0.028 0.000 1.086 117 Y CA -0.220 57.855 58.100 -0.042 0.000 1.287 117 Y CB 0.769 39.212 38.460 -0.027 0.000 1.146 117 Y HN -0.179 nan 8.280 nan 0.000 0.523 118 I N 0.730 121.374 120.570 0.123 0.000 2.420 118 I HA 0.334 4.450 4.170 -0.091 0.000 0.282 118 I C -1.195 174.971 176.117 0.082 0.000 1.019 118 I CA -0.493 60.881 61.300 0.123 0.000 1.130 118 I CB 1.117 39.251 38.000 0.224 0.000 1.262 118 I HN 0.002 nan 8.210 nan 0.000 0.454 119 H N 7.231 126.203 119.070 -0.163 0.000 2.954 119 H HA 0.499 4.999 4.556 -0.093 0.000 0.361 119 H C -2.908 172.310 175.328 -0.184 0.000 1.122 119 H CA -1.471 54.405 56.048 -0.286 0.000 1.217 119 H CB 2.962 32.658 29.762 -0.110 0.000 1.776 119 H HN 0.213 nan 8.280 nan 0.000 0.533 120 P HA 0.116 nan 4.420 nan 0.000 0.274 120 P C -0.640 176.579 177.300 -0.135 0.000 1.237 120 P CA -0.390 62.488 63.100 -0.369 0.000 0.793 120 P CB 1.246 32.683 31.700 -0.438 0.000 0.977 121 V N 1.843 121.674 119.914 -0.139 0.000 2.837 121 V HA 0.276 4.341 4.120 -0.091 0.000 0.310 121 V C -0.261 175.664 176.094 -0.280 0.000 1.059 121 V CA -0.487 61.529 62.300 -0.474 0.000 1.004 121 V CB 1.350 32.605 31.823 -0.947 0.000 1.045 121 V HN 0.658 nan 8.190 nan 0.000 0.465 122 C N 5.130 124.237 119.300 -0.321 0.000 2.405 122 C HA 0.513 4.918 4.460 -0.091 0.000 0.365 122 C C 0.144 175.162 174.990 0.047 0.000 1.233 122 C CA -0.845 58.076 59.018 -0.162 0.000 2.230 122 C CB 0.161 27.647 27.740 -0.423 0.000 2.443 122 C HN 0.705 nan 8.230 nan 0.000 0.556 123 L N 4.468 125.771 121.223 0.134 0.000 2.334 123 L HA 0.384 4.669 4.340 -0.091 0.000 0.277 123 L C -1.991 175.046 176.870 0.278 0.000 1.075 123 L CA -1.376 53.575 54.840 0.186 0.000 0.804 123 L CB 0.762 42.891 42.059 0.116 0.000 1.174 123 L HN 0.402 nan 8.230 nan 0.000 0.438 124 P HA 0.138 nan 4.420 nan 0.000 0.274 124 P C -1.535 175.793 177.300 0.046 0.000 1.231 124 P CA -0.485 62.599 63.100 -0.026 0.000 0.790 124 P CB 0.494 32.142 31.700 -0.086 0.000 0.951 125 D N -1.100 119.200 120.400 -0.167 0.000 2.181 125 D HA 0.263 4.848 4.640 -0.091 0.000 0.248 125 D C 1.235 177.274 176.300 -0.436 0.000 1.020 125 D CA -0.992 52.955 54.000 -0.088 0.000 0.891 125 D CB 1.097 41.855 40.800 -0.070 0.000 1.187 125 D HN 0.198 nan 8.370 nan 0.000 0.443 126 R N 0.655 120.917 120.500 -0.397 0.000 2.228 126 R HA -0.273 4.012 4.340 -0.091 0.000 0.264 126 R C 1.185 177.177 176.300 -0.513 0.000 1.179 126 R CA 2.028 57.721 56.100 -0.677 0.000 0.998 126 R CB -0.114 30.142 30.300 -0.074 0.000 0.885 126 R HN 0.702 nan 8.270 nan 0.000 0.466 127 E N -0.542 119.460 120.200 -0.330 0.000 2.122 127 E HA -0.018 4.277 4.350 -0.091 0.000 0.190 127 E C 0.445 176.866 176.600 -0.298 0.000 0.977 127 E CA 0.505 56.751 56.400 -0.256 0.000 0.820 127 E CB -0.563 29.039 29.700 -0.163 0.000 0.770 127 E HN 0.067 nan 8.360 nan 0.000 0.462 128 T N 2.692 117.020 114.554 -0.377 0.000 2.761 128 T HA 0.284 4.579 4.350 -0.091 0.000 0.287 128 T C 1.060 175.507 174.700 -0.422 0.000 0.931 128 T CA 0.395 62.229 62.100 -0.444 0.000 1.164 128 T CB 0.218 68.633 68.868 -0.756 0.000 0.876 128 T HN 0.263 nan 8.240 nan 0.000 0.534 129 L N 1.759 122.907 121.223 -0.125 0.000 1.893 129 L HA -0.139 4.146 4.340 -0.091 0.000 0.497 129 L C 0.648 177.435 176.870 -0.138 0.000 0.726 129 L CA 0.288 55.134 54.840 0.011 0.000 3.089 129 L CB -0.827 41.219 42.059 -0.021 0.000 0.782 129 L HN 0.499 nan 8.230 nan 0.000 0.733 130 L N 3.134 124.204 121.223 -0.255 0.000 2.388 130 L HA 0.083 4.368 4.340 -0.091 0.000 0.252 130 L C 0.116 176.763 176.870 -0.372 0.000 1.357 130 L CA 0.882 55.514 54.840 -0.347 0.000 1.214 130 L CB -0.227 41.598 42.059 -0.389 0.000 1.392 130 L HN 0.264 nan 8.230 nan 0.000 0.432 131 Q N 1.259 120.773 119.800 -0.477 0.000 2.331 131 Q HA 0.526 4.811 4.340 -0.091 0.000 0.272 131 Q C -0.403 175.354 176.000 -0.406 0.000 1.062 131 Q CA -0.781 54.686 55.803 -0.560 0.000 0.806 131 Q CB 2.795 30.964 28.738 -0.948 0.000 1.312 131 Q HN 0.517 nan 8.270 nan 0.000 0.431 132 A N 0.718 123.387 122.820 -0.252 0.000 2.511 132 A HA 0.480 4.745 4.320 -0.091 0.000 0.242 132 A C 1.170 178.724 177.584 -0.050 0.000 1.069 132 A CA 1.251 53.210 52.037 -0.130 0.000 0.763 132 A CB -0.421 18.514 19.000 -0.108 0.000 1.001 132 A HN 1.059 nan 8.150 nan 0.000 0.498 133 G N 0.545 109.359 108.800 0.024 0.000 2.345 133 G HA2 -0.217 3.688 3.960 -0.091 0.000 0.218 133 G HA3 -0.217 3.688 3.960 -0.091 0.000 0.218 133 G C 0.155 175.190 174.900 0.225 0.000 1.058 133 G CA 0.198 45.367 45.100 0.115 0.000 0.632 133 G HN 0.773 nan 8.290 nan 0.000 0.508 134 Y N 2.371 122.645 120.300 -0.043 0.000 2.597 134 Y HA 0.487 4.982 4.550 -0.091 0.000 0.336 134 Y C 1.259 177.152 175.900 -0.012 0.000 1.216 134 Y CA -0.264 57.815 58.100 -0.035 0.000 1.463 134 Y CB 0.503 38.928 38.460 -0.058 0.000 1.303 134 Y HN 0.159 nan 8.280 nan 0.000 0.576 135 K N 1.788 122.243 120.400 0.091 0.000 2.138 135 K HA 0.643 4.908 4.320 -0.091 0.000 0.263 135 K C 0.294 176.904 176.600 0.016 0.000 0.965 135 K CA -0.549 55.768 56.287 0.051 0.000 0.868 135 K CB 1.579 34.086 32.500 0.013 0.000 1.083 135 K HN 0.864 nan 8.250 nan 0.000 0.443 136 G N 1.130 109.883 108.800 -0.079 0.000 3.013 136 G HA2 0.593 4.498 3.960 -0.091 0.000 0.278 136 G HA3 0.593 4.498 3.960 -0.091 0.000 0.278 136 G C -1.362 173.220 174.900 -0.530 0.000 1.353 136 G CA -0.604 44.160 45.100 -0.559 0.000 1.043 136 G HN 0.532 nan 8.290 nan 0.000 0.523 137 R N -0.893 119.203 120.500 -0.673 0.000 2.621 137 R HA 0.624 4.909 4.340 -0.091 0.000 0.284 137 R C -1.474 174.654 176.300 -0.287 0.000 0.998 137 R CA -0.471 55.459 56.100 -0.283 0.000 0.895 137 R CB 2.175 32.424 30.300 -0.085 0.000 1.195 137 R HN 0.437 nan 8.270 nan 0.000 0.450 138 V N 1.423 121.282 119.914 -0.091 0.000 2.864 138 V HA 0.726 4.791 4.120 -0.091 0.000 0.314 138 V C -0.283 175.812 176.094 0.002 0.000 1.073 138 V CA -0.746 61.574 62.300 0.034 0.000 0.956 138 V CB 1.840 33.785 31.823 0.204 0.000 1.023 138 V HN 0.998 nan 8.190 nan 0.000 0.435 139 T N -0.955 113.599 114.554 0.000 0.000 2.894 139 T HA 0.922 5.217 4.350 -0.091 0.000 0.309 139 T C -0.395 174.232 174.700 -0.123 0.000 1.208 139 T CA -0.106 61.934 62.100 -0.101 0.000 1.016 139 T CB 1.896 70.653 68.868 -0.185 0.000 1.192 139 T HN 1.996 nan 8.240 nan 0.000 0.491 140 G N -0.107 108.542 108.800 -0.251 0.000 2.340 140 G HA2 0.386 4.291 3.960 -0.091 0.000 0.298 140 G HA3 0.386 4.291 3.960 -0.091 0.000 0.298 140 G C -1.003 173.755 174.900 -0.237 0.000 1.498 140 G CA -0.771 44.185 45.100 -0.239 0.000 0.847 140 G HN 0.683 nan 8.290 nan 0.000 0.594 141 W N 1.172 122.497 121.300 0.042 0.000 3.239 141 W HA 0.356 4.965 4.660 -0.085 0.000 0.368 141 W C 1.203 177.746 176.519 0.040 0.000 1.154 141 W CA -0.049 57.311 57.345 0.026 0.000 1.860 141 W CB 0.554 30.029 29.460 0.026 0.000 1.094 141 W HN 0.832 nan 8.180 nan 0.000 0.643 142 G N 1.486 110.417 108.800 0.218 0.000 2.583 142 G HA2 -0.049 3.856 3.960 -0.091 0.000 0.275 142 G HA3 -0.049 3.856 3.960 -0.091 0.000 0.275 142 G C 0.239 175.212 174.900 0.121 0.000 1.342 142 G CA -0.459 44.737 45.100 0.160 0.000 1.030 142 G HN -0.090 nan 8.290 nan 0.000 0.520 143 N N -0.699 118.060 118.700 0.099 0.000 2.353 143 N HA 0.009 4.694 4.740 -0.091 0.000 0.248 143 N C 1.268 176.819 175.510 0.069 0.000 1.240 143 N CA -0.003 53.093 53.050 0.077 0.000 0.862 143 N CB 1.006 39.533 38.487 0.067 0.000 1.086 143 N HN 0.328 nan 8.380 nan 0.000 0.453 144 L N 0.676 121.934 121.223 0.059 0.000 2.477 144 L HA 0.102 4.387 4.340 -0.091 0.000 0.220 144 L C 0.476 177.372 176.870 0.044 0.000 1.106 144 L CA 0.686 55.556 54.840 0.050 0.000 0.851 144 L CB -0.173 41.912 42.059 0.044 0.000 0.994 144 L HN 0.593 nan 8.230 nan 0.000 0.462 145 K N -1.854 118.572 120.400 0.043 0.000 2.575 145 K HA 0.191 4.457 4.320 -0.091 0.000 0.279 145 K C 0.086 176.709 176.600 0.038 0.000 0.969 145 K CA -0.737 55.573 56.287 0.037 0.000 0.868 145 K CB 1.512 34.031 32.500 0.030 0.000 1.457 145 K HN -0.216 nan 8.250 nan 0.000 0.426 146 E N 0.300 120.521 120.200 0.035 0.000 2.171 146 E HA -0.161 4.134 4.350 -0.091 0.000 0.197 146 E C -0.126 176.494 176.600 0.033 0.000 0.997 146 E CA 1.689 58.110 56.400 0.035 0.000 0.810 146 E CB 0.308 30.027 29.700 0.031 0.000 0.738 146 E HN 0.548 nan 8.360 nan 0.000 0.467 151 Q N 0.638 120.468 119.800 0.051 0.000 2.214 151 Q HA 0.498 4.784 4.340 -0.091 0.000 0.251 151 Q C -2.250 173.790 176.000 0.068 0.000 0.936 151 Q CA -1.374 54.470 55.803 0.068 0.000 0.894 151 Q CB 2.228 31.006 28.738 0.068 0.000 1.252 151 Q HN 0.283 nan 8.270 nan 0.000 0.448 152 P HA 0.131 nan 4.420 nan 0.000 0.281 152 P C -0.090 177.259 177.300 0.081 0.000 1.264 152 P CA -0.314 62.836 63.100 0.084 0.000 0.824 152 P CB 0.957 32.719 31.700 0.103 0.000 1.092 153 S N -0.904 114.827 115.700 0.051 0.000 2.470 153 S HA 0.131 4.546 4.470 -0.091 0.000 0.222 153 S C 0.819 175.433 174.600 0.024 0.000 1.024 153 S CA 0.225 58.441 58.200 0.027 0.000 0.931 153 S CB -0.161 63.046 63.200 0.012 0.000 0.791 153 S HN 0.257 nan 8.310 nan 0.000 0.513 154 V N 1.807 121.732 119.914 0.018 0.000 2.919 154 V HA 0.491 4.556 4.120 -0.091 0.000 0.316 154 V C -0.323 175.782 176.094 0.020 0.000 1.077 154 V CA -1.287 60.951 62.300 -0.103 0.000 0.977 154 V CB 1.913 33.605 31.823 -0.217 0.000 1.039 154 V HN 0.482 nan 8.190 nan 0.000 0.441 155 L N 4.045 125.194 121.223 -0.124 0.000 2.559 155 L HA 0.116 4.402 4.340 -0.091 0.000 0.282 155 L C 0.104 176.819 176.870 -0.258 0.000 1.232 155 L CA 1.089 55.650 54.840 -0.465 0.000 0.885 155 L CB 0.175 41.919 42.059 -0.525 0.000 1.131 155 L HN 0.629 nan 8.230 nan 0.000 0.498 156 Q N 4.003 123.665 119.800 -0.230 0.000 2.297 156 Q HA 0.772 5.057 4.340 -0.091 0.000 0.269 156 Q C -1.024 174.909 176.000 -0.111 0.000 1.051 156 Q CA -0.603 55.136 55.803 -0.106 0.000 0.869 156 Q CB 2.244 30.955 28.738 -0.044 0.000 1.346 156 Q HN 0.603 nan 8.270 nan 0.000 0.457 157 V N -2.459 117.422 119.914 -0.056 0.000 3.012 157 V HA 0.906 4.971 4.120 -0.091 0.000 0.307 157 V C -1.081 175.014 176.094 0.002 0.000 1.166 157 V CA -0.801 61.471 62.300 -0.046 0.000 0.974 157 V CB 1.998 33.780 31.823 -0.067 0.000 1.040 157 V HN 0.498 nan 8.190 nan 0.000 0.428 158 V N 2.399 122.325 119.914 0.021 0.000 3.012 158 V HA 0.698 4.763 4.120 -0.091 0.000 0.307 158 V C -1.540 174.591 176.094 0.061 0.000 1.166 158 V CA -0.443 61.897 62.300 0.066 0.000 0.974 158 V CB 2.578 34.460 31.823 0.098 0.000 1.040 158 V HN 1.107 nan 8.190 nan 0.000 0.428 159 N N 4.777 123.534 118.700 0.096 0.000 2.400 159 N HA 0.755 5.440 4.740 -0.091 0.000 0.288 159 N C -1.178 174.382 175.510 0.083 0.000 1.024 159 N CA -0.202 52.884 53.050 0.061 0.000 0.894 159 N CB 1.822 40.360 38.487 0.085 0.000 1.173 159 N HN 0.614 nan 8.380 nan 0.000 0.487 160 L N 1.999 123.225 121.223 0.004 0.000 2.354 160 L HA 0.638 4.923 4.340 -0.091 0.000 0.264 160 L C -2.400 174.404 176.870 -0.110 0.000 1.008 160 L CA -2.017 52.743 54.840 -0.134 0.000 0.819 160 L CB 2.720 44.812 42.059 0.054 0.000 1.339 160 L HN 0.270 nan 8.230 nan 0.000 0.420 161 P HA 0.260 nan 4.420 nan 0.000 0.282 161 P C -0.870 176.416 177.300 -0.024 0.000 1.249 161 P CA -0.493 62.543 63.100 -0.107 0.000 0.806 161 P CB 0.751 32.353 31.700 -0.163 0.000 0.984 162 I N 2.216 122.803 120.570 0.028 0.000 2.529 162 I HA 0.117 4.232 4.170 -0.091 0.000 0.284 162 I C 0.470 176.537 176.117 -0.083 0.000 1.082 162 I CA -0.326 60.962 61.300 -0.019 0.000 1.406 162 I CB 0.203 38.151 38.000 -0.085 0.000 1.405 162 I HN 0.072 nan 8.210 nan 0.000 0.548 163 V N 5.689 125.518 119.914 -0.142 0.000 2.667 163 V HA 0.289 4.355 4.120 -0.091 0.000 0.308 163 V C -0.052 175.922 176.094 -0.200 0.000 1.048 163 V CA -1.065 61.095 62.300 -0.233 0.000 0.928 163 V CB 1.887 33.415 31.823 -0.493 0.000 1.004 163 V HN 0.635 nan 8.190 nan 0.000 0.444 164 E N 2.941 123.036 120.200 -0.174 0.000 2.415 164 E HA 0.134 4.429 4.350 -0.091 0.000 0.263 164 E C 0.900 177.431 176.600 -0.114 0.000 0.995 164 E CA -0.205 56.123 56.400 -0.120 0.000 0.915 164 E CB 0.334 29.980 29.700 -0.090 0.000 0.951 164 E HN 0.332 nan 8.360 nan 0.000 0.449 165 R N 4.190 124.653 120.500 -0.062 0.000 2.115 165 R HA -0.150 4.136 4.340 -0.091 0.000 0.239 165 R C -0.810 175.488 176.300 -0.004 0.000 1.133 165 R CA 1.653 57.744 56.100 -0.015 0.000 0.935 165 R CB -1.973 28.337 30.300 0.017 0.000 0.853 165 R HN 0.540 nan 8.270 nan 0.000 0.433 166 P HA -0.107 nan 4.420 nan 0.000 0.216 166 P C 1.652 178.953 177.300 0.003 0.000 1.153 166 P CA 1.101 64.206 63.100 0.007 0.000 0.858 166 P CB -0.186 31.515 31.700 0.001 0.000 0.789 167 V N -0.209 119.679 119.914 -0.043 0.000 2.332 167 V HA -0.293 3.773 4.120 -0.091 0.000 0.248 167 V C 2.775 178.832 176.094 -0.063 0.000 1.055 167 V CA 2.021 64.279 62.300 -0.070 0.000 1.038 167 V CB -1.582 30.139 31.823 -0.170 0.000 0.651 167 V HN 0.187 nan 8.190 nan 0.000 0.450 168 c N -0.202 118.341 118.600 -0.095 0.000 2.396 168 c HA -0.181 4.334 4.570 -0.091 0.000 0.281 168 c C 2.812 177.045 174.090 0.238 0.000 1.208 168 c CA 0.907 57.245 56.329 0.015 0.000 1.754 168 c CB -1.066 41.429 42.510 -0.024 0.000 2.044 168 c HN 0.493 nan 8.230 nan 0.000 0.449 169 K N 0.756 121.265 120.400 0.183 0.000 2.052 169 K HA -0.217 4.048 4.320 -0.091 0.000 0.215 169 K C 1.329 178.014 176.600 0.141 0.000 1.053 169 K CA 1.998 58.380 56.287 0.158 0.000 0.934 169 K CB -0.970 31.588 32.500 0.097 0.000 0.717 169 K HN 0.485 nan 8.250 nan 0.000 0.450 170 D N 0.126 120.597 120.400 0.117 0.000 2.389 170 D HA -0.084 4.501 4.640 -0.091 0.000 0.221 170 D C 1.595 177.978 176.300 0.139 0.000 0.974 170 D CA 0.989 55.053 54.000 0.106 0.000 0.923 170 D CB -0.003 40.847 40.800 0.084 0.000 0.892 170 D HN 0.300 nan 8.370 nan 0.000 0.518 171 S N -2.407 113.410 115.700 0.195 0.000 2.523 171 S HA 0.146 4.561 4.470 -0.091 0.000 0.217 171 S C 0.789 175.521 174.600 0.219 0.000 0.996 171 S CA -0.164 58.184 58.200 0.247 0.000 0.921 171 S CB 0.908 64.357 63.200 0.415 0.000 0.829 171 S HN 0.081 nan 8.310 nan 0.000 0.495 172 T N 0.347 115.013 114.554 0.187 0.000 2.754 172 T HA 0.545 4.840 4.350 -0.091 0.000 0.296 172 T C -0.609 174.145 174.700 0.090 0.000 1.205 172 T CA -0.738 61.451 62.100 0.147 0.000 1.009 172 T CB 1.538 70.515 68.868 0.181 0.000 1.368 172 T HN 0.169 nan 8.240 nan 0.000 0.509 173 R N 0.430 120.963 120.500 0.054 0.000 2.437 173 R HA 0.412 4.698 4.340 -0.091 0.000 0.257 173 R C 0.363 176.651 176.300 -0.021 0.000 0.927 173 R CA -0.351 55.759 56.100 0.017 0.000 1.078 173 R CB 0.374 30.674 30.300 0.001 0.000 1.161 173 R HN 0.406 nan 8.270 nan 0.000 0.529 174 I N 2.413 122.965 120.570 -0.030 0.000 2.575 174 I HA 0.093 4.208 4.170 -0.091 0.000 0.285 174 I C 0.622 176.704 176.117 -0.058 0.000 1.085 174 I CA -0.329 60.899 61.300 -0.120 0.000 1.403 174 I CB 0.736 38.562 38.000 -0.290 0.000 1.409 174 I HN 0.093 nan 8.210 nan 0.000 0.557 175 R N 6.048 126.496 120.500 -0.087 0.000 2.248 175 R HA 0.258 4.543 4.340 -0.091 0.000 0.328 175 R C -0.810 175.489 176.300 -0.001 0.000 1.067 175 R CA -0.652 55.428 56.100 -0.033 0.000 0.924 175 R CB 0.514 30.787 30.300 -0.046 0.000 1.013 175 R HN 0.341 nan 8.270 nan 0.000 0.454 176 I N 4.829 125.437 120.570 0.064 0.000 2.416 176 I HA 0.062 4.177 4.170 -0.091 0.000 0.288 176 I C 0.937 177.122 176.117 0.113 0.000 1.051 176 I CA 0.158 61.542 61.300 0.140 0.000 1.375 176 I CB 1.020 39.129 38.000 0.182 0.000 1.407 176 I HN 0.731 nan 8.210 nan 0.000 0.516 177 T N 1.164 115.794 114.554 0.127 0.000 2.950 177 T HA 0.344 4.639 4.350 -0.091 0.000 0.288 177 T C 0.798 175.565 174.700 0.112 0.000 1.035 177 T CA -0.709 61.442 62.100 0.085 0.000 1.028 177 T CB 1.586 70.486 68.868 0.052 0.000 1.109 177 T HN 0.440 nan 8.240 nan 0.000 0.514 178 D N 0.843 121.287 120.400 0.073 0.000 2.228 178 D HA -0.106 4.479 4.640 -0.091 0.000 0.203 178 D C 1.291 177.626 176.300 0.060 0.000 0.988 178 D CA 1.008 55.042 54.000 0.057 0.000 0.864 178 D CB -0.177 40.621 40.800 -0.003 0.000 0.928 178 D HN 0.532 nan 8.370 nan 0.000 0.469 179 N N -0.120 118.625 118.700 0.075 0.000 2.567 179 N HA -0.009 4.676 4.740 -0.091 0.000 0.195 179 N C 0.250 175.926 175.510 0.277 0.000 1.242 179 N CA 0.374 53.500 53.050 0.127 0.000 0.884 179 N CB 0.191 38.722 38.487 0.072 0.000 1.007 179 N HN 0.329 nan 8.380 nan 0.000 0.450 180 M N -0.176 119.610 119.600 0.310 0.000 2.619 180 M HA 0.484 4.909 4.480 -0.091 0.000 0.297 180 M C -1.093 175.432 176.300 0.375 0.000 1.229 180 M CA -1.071 54.426 55.300 0.328 0.000 0.860 180 M CB 2.583 35.397 32.600 0.356 0.000 1.741 180 M HN -0.013 nan 8.290 nan 0.000 0.462 181 F N -0.043 119.962 119.950 0.093 0.000 2.626 181 F HA 0.894 5.366 4.527 -0.092 0.000 0.311 181 F C -1.169 174.459 175.800 -0.286 0.000 1.088 181 F CA -1.488 56.456 58.000 -0.093 0.000 0.949 181 F CB 0.923 39.815 39.000 -0.180 0.000 1.322 181 F HN 0.832 nan 8.300 nan 0.000 0.461 182 c N 2.081 120.395 118.600 -0.477 0.000 2.614 182 c HA 1.027 5.542 4.570 -0.091 0.000 0.320 182 c C -0.620 173.273 174.090 -0.328 0.000 1.200 182 c CA -0.015 55.817 56.329 -0.829 0.000 1.700 182 c CB 0.649 42.292 42.510 -1.445 0.000 2.275 182 c HN 1.613 nan 8.230 nan 0.000 0.492 183 A N 2.068 124.775 122.820 -0.188 0.000 2.520 183 A HA 0.729 4.995 4.320 -0.091 0.000 0.298 183 A C -1.497 176.178 177.584 0.152 0.000 1.051 183 A CA -0.465 51.575 52.037 0.005 0.000 0.690 183 A CB 0.635 19.660 19.000 0.042 0.000 1.281 183 A HN 0.909 nan 8.150 nan 0.000 0.402 184 Y N 1.463 121.875 120.300 0.187 0.000 2.326 184 Y HA 0.253 4.747 4.550 -0.092 0.000 0.333 184 Y C 1.606 177.613 175.900 0.178 0.000 1.240 184 Y CA -0.011 58.185 58.100 0.160 0.000 1.365 184 Y CB 1.004 39.518 38.460 0.091 0.000 1.289 184 Y HN 0.642 nan 8.280 nan 0.000 0.548 185 K N 1.194 121.800 120.400 0.344 0.000 2.444 185 K HA 0.007 4.272 4.320 -0.091 0.000 0.193 185 K C -0.056 176.636 176.600 0.154 0.000 1.024 185 K CA 0.070 56.508 56.287 0.250 0.000 1.077 185 K CB 0.064 32.699 32.500 0.226 0.000 0.833 185 K HN 0.587 nan 8.250 nan 0.000 0.517 186 K N 1.609 121.862 120.400 -0.245 0.000 7.390 186 K HA -0.237 4.029 4.320 -0.091 0.000 0.590 186 K C 0.007 176.348 176.600 -0.432 0.000 2.585 186 K CA 1.208 57.182 56.287 -0.521 0.000 2.008 186 K CB 0.112 31.952 32.500 -1.100 0.000 1.971 186 K HN 0.423 nan 8.250 nan 0.000 0.280 187 R N 0.642 121.003 120.500 -0.231 0.000 3.176 187 R HA 0.826 5.112 4.340 -0.091 0.000 0.247 187 R C 0.200 176.607 176.300 0.177 0.000 1.382 187 R CA -0.793 55.344 56.100 0.061 0.000 1.040 187 R CB 0.937 31.260 30.300 0.039 0.000 1.426 187 R HN 0.884 nan 8.270 nan 0.000 0.485 188 G N 0.203 109.100 108.800 0.162 0.000 2.402 188 G HA2 0.279 4.185 3.960 -0.091 0.000 0.666 188 G HA3 0.279 4.185 3.960 -0.091 0.000 0.666 188 G C -1.970 173.030 174.900 0.166 0.000 1.402 188 G CA -0.253 44.944 45.100 0.161 0.000 0.920 188 G HN 0.718 nan 8.290 nan 0.000 0.651 189 D N -0.862 119.619 120.400 0.135 0.000 2.798 189 D HA 0.718 5.303 4.640 -0.091 0.000 0.265 189 D C 0.485 176.854 176.300 0.114 0.000 1.223 189 D CA 0.760 54.835 54.000 0.125 0.000 0.743 189 D CB 1.255 42.103 40.800 0.080 0.000 1.276 189 D HN 1.335 nan 8.370 nan 0.000 0.421 190 A N 0.225 123.115 122.820 0.116 0.000 2.256 190 A HA 0.725 4.990 4.320 -0.091 0.000 0.276 190 A C 0.169 177.796 177.584 0.071 0.000 1.259 190 A CA 0.190 52.287 52.037 0.100 0.000 0.813 190 A CB 0.335 19.385 19.000 0.084 0.000 1.200 190 A HN 0.869 nan 8.150 nan 0.000 0.506 191 c N -2.417 116.227 118.600 0.074 0.000 3.259 191 c HA 0.423 4.939 4.570 -0.091 0.000 0.344 191 c C -0.150 173.992 174.090 0.087 0.000 1.401 191 c CA -0.666 55.705 56.329 0.071 0.000 1.219 191 c CB 0.434 42.984 42.510 0.067 0.000 1.521 191 c HN 1.017 nan 8.230 nan 0.000 0.455 192 E N 0.272 120.524 120.200 0.087 0.000 2.598 192 E HA 0.221 4.516 4.350 -0.091 0.000 0.273 192 E C 1.292 177.959 176.600 0.111 0.000 1.029 192 E CA 2.202 58.662 56.400 0.100 0.000 0.985 192 E CB 0.195 29.944 29.700 0.081 0.000 0.988 192 E HN 1.629 nan 8.360 nan 0.000 0.460 193 G N 3.516 112.393 108.800 0.127 0.000 2.347 193 G HA2 -0.328 3.577 3.960 -0.091 0.000 0.247 193 G HA3 -0.328 3.577 3.960 -0.091 0.000 0.247 193 G C 0.814 175.814 174.900 0.166 0.000 1.037 193 G CA 0.609 45.794 45.100 0.141 0.000 0.622 193 G HN 0.631 nan 8.290 nan 0.000 0.521 194 D N 0.798 121.288 120.400 0.150 0.000 2.194 194 D HA 0.147 4.733 4.640 -0.091 0.000 0.204 194 D C 1.702 178.092 176.300 0.150 0.000 0.964 194 D CA 0.998 55.084 54.000 0.144 0.000 0.846 194 D CB -0.219 40.652 40.800 0.119 0.000 0.962 194 D HN 0.396 nan 8.370 nan 0.000 0.490 195 S N -1.258 114.537 115.700 0.158 0.000 2.553 195 S HA 0.189 4.604 4.470 -0.091 0.000 0.293 195 S C 1.458 176.128 174.600 0.117 0.000 1.296 195 S CA 1.189 59.487 58.200 0.162 0.000 1.046 195 S CB 0.405 63.752 63.200 0.245 0.000 0.810 195 S HN 0.516 nan 8.310 nan 0.000 0.505 196 G N 2.205 111.067 108.800 0.102 0.000 2.199 196 G HA2 -0.183 3.722 3.960 -0.091 0.000 0.254 196 G HA3 -0.183 3.722 3.960 -0.091 0.000 0.254 196 G C 0.466 175.460 174.900 0.158 0.000 0.982 196 G CA 0.252 45.411 45.100 0.098 0.000 0.632 196 G HN 1.177 nan 8.290 nan 0.000 0.529 197 G N 0.206 109.112 108.800 0.176 0.000 2.621 197 G HA2 0.611 4.516 3.960 -0.091 0.000 0.271 197 G HA3 0.611 4.516 3.960 -0.091 0.000 0.271 197 G C -2.461 172.575 174.900 0.226 0.000 1.236 197 G CA -0.535 44.675 45.100 0.183 0.000 0.958 197 G HN 0.274 nan 8.290 nan 0.000 0.512 198 P HA 0.341 nan 4.420 nan 0.000 0.290 198 P C -1.327 176.129 177.300 0.260 0.000 1.275 198 P CA -0.572 62.669 63.100 0.236 0.000 0.841 198 P CB 1.434 33.254 31.700 0.200 0.000 1.042 199 F N 4.419 124.444 119.950 0.125 0.000 2.426 199 F HA 0.544 5.017 4.527 -0.091 0.000 0.348 199 F C -0.825 175.016 175.800 0.069 0.000 1.124 199 F CA -0.679 57.344 58.000 0.038 0.000 1.008 199 F CB 0.960 39.856 39.000 -0.174 0.000 1.139 199 F HN 0.199 nan 8.300 nan 0.000 0.452 200 V N 4.533 124.301 119.914 -0.243 0.000 3.049 200 V HA 0.709 4.774 4.120 -0.091 0.000 0.309 200 V C -1.193 174.913 176.094 0.020 0.000 1.148 200 V CA -0.958 61.351 62.300 0.015 0.000 0.990 200 V CB 2.059 33.936 31.823 0.090 0.000 1.039 200 V HN 0.902 nan 8.190 nan 0.000 0.430 201 M N 2.451 122.142 119.600 0.151 0.000 2.591 201 M HA 0.588 5.014 4.480 -0.091 0.000 0.306 201 M C -0.863 175.376 176.300 -0.101 0.000 1.190 201 M CA -0.685 54.647 55.300 0.053 0.000 0.889 201 M CB 2.741 35.364 32.600 0.038 0.000 1.728 201 M HN 0.824 nan 8.290 nan 0.000 0.458 202 K N 0.796 120.885 120.400 -0.517 0.000 2.263 202 K HA 0.369 4.634 4.320 -0.091 0.000 0.272 202 K C 0.083 176.443 176.600 -0.400 0.000 1.033 202 K CA -0.197 55.526 56.287 -0.940 0.000 0.884 202 K CB 1.525 33.179 32.500 -1.409 0.000 1.107 202 K HN 0.685 nan 8.250 nan 0.000 0.460 203 S N 3.589 119.174 115.700 -0.191 0.000 2.110 203 S HA -0.158 4.257 4.470 -0.091 0.000 0.152 203 S C 0.638 175.157 174.600 -0.136 0.000 1.404 203 S CA 1.151 59.316 58.200 -0.058 0.000 2.390 203 S CB -0.391 62.895 63.200 0.143 0.000 0.276 203 S HN 1.040 nan 8.310 nan 0.000 0.349 204 N N 0.661 119.356 118.700 -0.008 0.000 2.300 204 N HA -0.385 4.300 4.740 -0.091 0.000 0.235 204 N C 0.106 175.587 175.510 -0.047 0.000 1.305 204 N CA 1.215 54.259 53.050 -0.009 0.000 0.781 204 N CB -1.643 36.860 38.487 0.027 0.000 1.217 204 N HN 0.686 nan 8.380 nan 0.000 0.603 205 N N -1.491 117.157 118.700 -0.088 0.000 2.765 205 N HA -0.216 4.469 4.740 -0.091 0.000 0.248 205 N C -0.524 174.855 175.510 -0.218 0.000 1.063 205 N CA 1.448 54.410 53.050 -0.147 0.000 0.862 205 N CB -0.502 37.936 38.487 -0.082 0.000 1.145 205 N HN 0.526 nan 8.380 nan 0.000 0.581 206 R N -0.798 119.569 120.500 -0.222 0.000 2.531 206 R HA 0.260 4.545 4.340 -0.091 0.000 0.273 206 R C -0.592 175.400 176.300 -0.513 0.000 1.070 206 R CA -0.229 55.688 56.100 -0.305 0.000 1.112 206 R CB 0.448 30.529 30.300 -0.365 0.000 1.049 206 R HN 0.139 nan 8.270 nan 0.000 0.508 207 W N 2.163 123.257 121.300 -0.343 0.000 2.335 207 W HA 0.262 4.871 4.660 -0.085 0.000 0.307 207 W C -0.651 175.504 176.519 -0.606 0.000 1.117 207 W CA -0.096 57.029 57.345 -0.368 0.000 1.228 207 W CB 0.604 29.844 29.460 -0.367 0.000 1.240 207 W HN 0.395 nan 8.180 nan 0.000 0.468 208 Y N 1.390 121.653 120.300 -0.061 0.000 2.409 208 Y HA 0.244 4.740 4.550 -0.090 0.000 0.339 208 Y C 0.205 176.056 175.900 -0.082 0.000 1.033 208 Y CA -1.346 56.697 58.100 -0.096 0.000 1.094 208 Y CB 1.768 40.184 38.460 -0.073 0.000 1.210 208 Y HN 0.304 nan 8.280 nan 0.000 0.456 209 Q N 3.532 123.372 119.800 0.067 0.000 2.377 209 Q HA 0.224 4.510 4.340 -0.091 0.000 0.249 209 Q C 0.125 176.234 176.000 0.181 0.000 1.005 209 Q CA -0.426 55.430 55.803 0.090 0.000 0.912 209 Q CB 0.664 29.419 28.738 0.029 0.000 1.223 209 Q HN 0.781 nan 8.270 nan 0.000 0.459 210 M N 1.930 121.669 119.600 0.232 0.000 2.287 210 M HA 0.200 4.626 4.480 -0.091 0.000 0.266 210 M C 0.852 177.300 176.300 0.246 0.000 1.079 210 M CA 0.717 56.116 55.300 0.165 0.000 1.146 210 M CB -0.259 32.417 32.600 0.125 0.000 1.374 210 M HN 0.594 nan 8.290 nan 0.000 0.435 211 G N 0.387 109.448 108.800 0.435 0.000 2.563 211 G HA2 0.688 4.593 3.960 -0.091 0.000 0.302 211 G HA3 0.688 4.593 3.960 -0.091 0.000 0.302 211 G C -1.316 173.808 174.900 0.375 0.000 1.301 211 G CA -0.552 44.801 45.100 0.422 0.000 0.965 211 G HN 0.136 nan 8.290 nan 0.000 0.480 212 I N 1.070 121.843 120.570 0.339 0.000 2.378 212 I HA 0.201 4.316 4.170 -0.091 0.000 0.291 212 I C 0.132 176.453 176.117 0.341 0.000 0.992 212 I CA -0.959 60.530 61.300 0.315 0.000 1.154 212 I CB 2.268 40.407 38.000 0.231 0.000 1.315 212 I HN 0.118 nan 8.210 nan 0.000 0.448 213 V N 5.899 126.010 119.914 0.328 0.000 2.452 213 V HA -0.050 4.015 4.120 -0.091 0.000 0.286 213 V C 0.826 176.946 176.094 0.042 0.000 0.995 213 V CA 0.688 63.042 62.300 0.091 0.000 1.116 213 V CB 0.277 32.192 31.823 0.153 0.000 0.954 213 V HN 0.937 nan 8.190 nan 0.000 0.473 214 S N 4.892 120.524 115.700 -0.113 0.000 2.738 214 S HA 0.383 4.798 4.470 -0.091 0.000 0.216 214 S C 0.010 174.765 174.600 0.259 0.000 0.968 214 S CA 0.003 58.305 58.200 0.171 0.000 0.879 214 S CB 0.510 63.860 63.200 0.250 0.000 0.837 214 S HN 0.877 nan 8.310 nan 0.000 0.622 215 W N -0.374 120.896 121.300 -0.050 0.000 3.005 215 W HA 0.661 5.266 4.660 -0.092 0.000 0.343 215 W C -0.644 175.880 176.519 0.009 0.000 1.243 215 W CA -0.888 56.426 57.345 -0.051 0.000 1.186 215 W CB 0.427 29.829 29.460 -0.096 0.000 1.453 215 W HN 0.484 nan 8.180 nan 0.000 0.575 216 G N 0.632 109.614 108.800 0.304 0.000 2.703 216 G HA2 0.410 4.315 3.960 -0.091 0.000 0.294 216 G HA3 0.410 4.315 3.960 -0.091 0.000 0.294 216 G C -0.938 174.101 174.900 0.231 0.000 1.451 216 G CA -0.836 44.384 45.100 0.200 0.000 0.869 216 G HN 0.400 nan 8.290 nan 0.000 0.516 220 c N 1.914 120.538 118.600 0.040 0.000 3.093 220 c HA 0.634 5.149 4.570 -0.091 0.000 0.515 220 c C 0.572 174.678 174.090 0.027 0.000 1.253 220 c CA -0.722 55.629 56.329 0.037 0.000 1.476 220 c CB -2.503 40.033 42.510 0.044 0.000 1.873 220 c HN 0.497 nan 8.230 nan 0.000 0.632 221 R N 0.061 120.549 120.500 -0.020 0.000 3.513 221 R HA 0.085 4.370 4.340 -0.091 0.000 0.243 221 R C -1.903 174.356 176.300 -0.068 0.000 1.033 221 R CA -0.617 55.467 56.100 -0.027 0.000 1.083 221 R CB 0.441 30.733 30.300 -0.014 0.000 1.246 221 R HN 0.191 nan 8.270 nan 0.000 0.526 222 D N 0.592 120.962 120.400 -0.050 0.000 2.533 222 D HA 0.177 4.762 4.640 -0.091 0.000 0.236 222 D C 1.392 177.633 176.300 -0.098 0.000 1.137 222 D CA 2.619 56.580 54.000 -0.065 0.000 0.867 222 D CB 0.529 41.314 40.800 -0.025 0.000 1.170 222 D HN 0.733 nan 8.370 nan 0.000 0.474 223 G N 2.618 111.316 108.800 -0.170 0.000 2.184 223 G HA2 -0.289 3.616 3.960 -0.091 0.000 0.264 223 G HA3 -0.289 3.616 3.960 -0.091 0.000 0.264 223 G C 0.401 175.145 174.900 -0.261 0.000 0.975 223 G CA 0.456 45.457 45.100 -0.165 0.000 0.642 223 G HN 0.523 nan 8.290 nan 0.000 0.536 224 K N -0.772 119.402 120.400 -0.376 0.000 2.221 224 K HA 0.704 4.969 4.320 -0.091 0.000 0.243 224 K C -0.980 175.254 176.600 -0.610 0.000 0.968 224 K CA -0.768 55.357 56.287 -0.271 0.000 0.846 224 K CB 1.496 33.966 32.500 -0.050 0.000 1.141 224 K HN 0.156 nan 8.250 nan 0.000 0.434 225 Y N -1.194 119.119 120.300 0.022 0.000 2.545 225 Y HA 0.382 4.877 4.550 -0.092 0.000 0.348 225 Y C 0.617 176.389 175.900 -0.212 0.000 1.002 225 Y CA -1.141 56.891 58.100 -0.113 0.000 1.039 225 Y CB 1.703 40.017 38.460 -0.242 0.000 1.271 225 Y HN 0.694 nan 8.280 nan 0.000 0.467 226 G N 1.019 109.762 108.800 -0.096 0.000 2.503 226 G HA2 0.444 4.349 3.960 -0.091 0.000 0.257 226 G HA3 0.444 4.349 3.960 -0.091 0.000 0.257 226 G C -1.460 173.022 174.900 -0.696 0.000 1.214 226 G CA -0.141 44.779 45.100 -0.300 0.000 0.839 226 G HN 0.368 nan 8.290 nan 0.000 0.559 227 F N -0.068 119.368 119.950 -0.856 0.000 2.508 227 F HA 0.600 5.072 4.527 -0.092 0.000 0.325 227 F C -0.584 174.559 175.800 -1.096 0.000 1.090 227 F CA -0.342 57.053 58.000 -1.008 0.000 0.945 227 F CB 2.344 40.296 39.000 -1.746 0.000 1.156 227 F HN 0.333 nan 8.300 nan 0.000 0.463 228 Y N -0.258 119.678 120.300 -0.607 0.000 2.492 228 Y HA 0.389 4.884 4.550 -0.093 0.000 0.346 228 Y C -0.005 175.728 175.900 -0.278 0.000 0.997 228 Y CA -1.508 56.288 58.100 -0.506 0.000 1.025 228 Y CB 1.632 39.506 38.460 -0.977 0.000 1.263 228 Y HN 0.444 nan 8.280 nan 0.000 0.454 229 T N 1.822 116.457 114.554 0.134 0.000 2.940 229 T HA -0.051 4.244 4.350 -0.091 0.000 0.309 229 T C -0.192 174.704 174.700 0.326 0.000 1.056 229 T CA -0.053 62.178 62.100 0.219 0.000 1.137 229 T CB 0.102 69.094 68.868 0.206 0.000 0.976 229 T HN 0.517 nan 8.240 nan 0.000 0.547 230 H N 3.383 122.621 119.070 0.280 0.000 3.008 230 H HA 0.231 4.732 4.556 -0.091 0.000 0.268 230 H C 0.979 176.454 175.328 0.244 0.000 1.323 230 H CA -0.599 55.654 56.048 0.343 0.000 1.401 230 H CB -0.156 29.777 29.762 0.287 0.000 1.556 230 H HN 0.408 nan 8.280 nan 0.000 0.502 231 V N 5.441 125.603 119.914 0.414 0.000 2.282 231 V HA -0.305 3.760 4.120 -0.091 0.000 0.249 231 V C 2.181 178.483 176.094 0.346 0.000 1.057 231 V CA 2.028 64.525 62.300 0.328 0.000 1.032 231 V CB -0.874 31.113 31.823 0.272 0.000 0.645 231 V HN 0.572 nan 8.190 nan 0.000 0.447 232 F N 1.300 121.437 119.950 0.311 0.000 2.095 232 F HA -0.167 4.305 4.527 -0.092 0.000 0.298 232 F C 2.598 178.494 175.800 0.159 0.000 1.104 232 F CA 1.642 59.771 58.000 0.215 0.000 1.232 232 F CB -0.328 38.783 39.000 0.186 0.000 0.987 232 F HN -0.010 nan 8.300 nan 0.000 0.475 233 R N 0.222 120.704 120.500 -0.030 0.000 2.200 233 R HA -0.101 4.184 4.340 -0.091 0.000 0.234 233 R C 1.747 177.963 176.300 -0.140 0.000 1.127 233 R CA 1.050 57.007 56.100 -0.239 0.000 0.989 233 R CB -0.707 29.426 30.300 -0.279 0.000 0.869 233 R HN 0.396 nan 8.270 nan 0.000 0.459 234 L N -0.206 121.011 121.223 -0.011 0.000 2.693 234 L HA 0.139 4.424 4.340 -0.091 0.000 0.235 234 L C 2.054 178.995 176.870 0.117 0.000 1.127 234 L CA -0.023 54.887 54.840 0.118 0.000 0.914 234 L CB -0.072 42.121 42.059 0.223 0.000 1.193 234 L HN 0.054 nan 8.230 nan 0.000 0.502 235 K N 1.132 121.483 120.400 -0.082 0.000 2.103 235 K HA -0.219 4.046 4.320 -0.091 0.000 0.207 235 K C 1.827 178.375 176.600 -0.088 0.000 1.048 235 K CA 1.503 57.737 56.287 -0.088 0.000 0.930 235 K CB 0.274 32.662 32.500 -0.187 0.000 0.716 235 K HN 0.036 nan 8.250 nan 0.000 0.444 236 K N -0.410 119.925 120.400 -0.109 0.000 2.097 236 K HA -0.173 4.092 4.320 -0.091 0.000 0.206 236 K C 1.390 177.961 176.600 -0.048 0.000 1.049 236 K CA 1.400 57.637 56.287 -0.084 0.000 0.933 236 K CB -0.411 32.044 32.500 -0.076 0.000 0.717 236 K HN 0.358 nan 8.250 nan 0.000 0.442 237 W N 1.008 122.232 121.300 -0.127 0.000 2.379 237 W HA -0.067 4.537 4.660 -0.093 0.000 0.307 237 W C 1.391 177.801 176.519 -0.182 0.000 1.200 237 W CA 1.277 58.529 57.345 -0.155 0.000 1.297 237 W CB -0.263 29.109 29.460 -0.147 0.000 1.140 237 W HN -0.063 nan 8.180 nan 0.000 0.507 238 I N 0.790 121.241 120.570 -0.199 0.000 2.335 238 I HA -0.345 3.771 4.170 -0.091 0.000 0.251 238 I C 2.385 178.180 176.117 -0.537 0.000 1.129 238 I CA 1.619 62.618 61.300 -0.503 0.000 1.402 238 I CB -0.673 37.246 38.000 -0.135 0.000 1.069 238 I HN 0.113 nan 8.210 nan 0.000 0.424 239 Q N 0.896 120.482 119.800 -0.357 0.000 2.046 239 Q HA -0.239 4.046 4.340 -0.091 0.000 0.200 239 Q C 2.103 177.854 176.000 -0.416 0.000 0.975 239 Q CA 1.907 57.515 55.803 -0.324 0.000 0.836 239 Q CB -0.118 28.499 28.738 -0.202 0.000 0.896 239 Q HN 0.380 nan 8.270 nan 0.000 0.428 240 K N 0.055 120.200 120.400 -0.426 0.000 1.987 240 K HA -0.195 4.070 4.320 -0.091 0.000 0.216 240 K C 1.905 178.087 176.600 -0.696 0.000 1.051 240 K CA 2.007 58.016 56.287 -0.464 0.000 0.942 240 K CB -0.802 31.484 32.500 -0.357 0.000 0.722 240 K HN 0.187 nan 8.250 nan 0.000 0.444 241 V N -0.078 119.278 119.914 -0.930 0.000 2.469 241 V HA -0.175 3.890 4.120 -0.091 0.000 0.251 241 V C 2.080 177.439 176.094 -1.224 0.000 1.064 241 V CA 1.921 63.478 62.300 -1.239 0.000 1.066 241 V CB -0.480 30.724 31.823 -1.032 0.000 0.667 241 V HN 0.437 nan 8.190 nan 0.000 0.461 242 I N 1.635 121.614 120.570 -0.986 0.000 2.252 242 I HA -0.168 3.947 4.170 -0.091 0.000 0.245 242 I C 2.481 178.296 176.117 -0.504 0.000 1.102 242 I CA 2.227 63.016 61.300 -0.852 0.000 1.385 242 I CB -0.551 36.931 38.000 -0.863 0.000 1.064 242 I HN 0.550 nan 8.210 nan 0.000 0.414 243 D N 0.265 120.381 120.400 -0.473 0.000 2.117 243 D HA -0.260 4.326 4.640 -0.091 0.000 0.197 243 D C 2.110 178.213 176.300 -0.329 0.000 0.987 243 D CA 1.430 55.242 54.000 -0.314 0.000 0.829 243 D CB -0.156 40.481 40.800 -0.272 0.000 0.961 243 D HN 0.119 nan 8.370 nan 0.000 0.460 244 Q N -0.934 118.517 119.800 -0.581 0.000 2.096 244 Q HA -0.109 4.176 4.340 -0.091 0.000 0.204 244 Q C 0.570 176.210 176.000 -0.599 0.000 0.982 244 Q CA 1.298 56.640 55.803 -0.768 0.000 0.850 244 Q CB -0.086 27.933 28.738 -1.197 0.000 0.901 244 Q HN 0.679 nan 8.270 nan 0.000 0.422 245 F N -3.844 116.083 119.950 -0.038 0.000 2.584 245 F HA 0.468 4.940 4.527 -0.092 0.000 0.349 245 F C 0.523 176.447 175.800 0.207 0.000 1.308 245 F CA -0.499 57.552 58.000 0.085 0.000 1.020 245 F CB -0.628 38.452 39.000 0.134 0.000 1.368 245 F HN -0.150 nan 8.300 nan 0.000 0.502 246 G N 0.382 109.334 108.800 0.254 0.000 2.486 246 G HA2 0.375 4.280 3.960 -0.091 0.000 0.272 246 G HA3 0.375 4.280 3.960 -0.091 0.000 0.272 246 G C -0.115 175.028 174.900 0.405 0.000 1.426 246 G CA -0.185 45.164 45.100 0.414 0.000 1.058 246 G HN 0.203 nan 8.290 nan 0.000 0.531 247 E N 0.000 120.473 120.200 0.454 0.000 2.725 247 E HA 0.000 4.295 4.350 -0.091 0.000 0.291 247 E CA 0.000 56.572 56.400 0.287 0.000 0.976 247 E CB 0.000 29.892 29.700 0.321 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440