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 3gic_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK XXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.139 176.117 0.037 0.000 1.063 16 I CA 0.000 61.322 61.300 0.038 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 V N 1.565 121.506 119.914 0.045 0.000 2.735 17 V HA 0.741 4.790 4.120 -0.118 0.000 0.310 17 V C 0.262 176.381 176.094 0.042 0.000 1.061 17 V CA -0.586 61.737 62.300 0.039 0.000 0.913 17 V CB 1.977 33.822 31.823 0.038 0.000 1.005 17 V HN 0.815 nan 8.190 nan 0.000 0.428 18 E N 0.871 121.088 120.200 0.028 0.000 2.476 18 E HA -0.171 4.109 4.350 -0.118 0.000 0.251 18 E C 0.545 177.161 176.600 0.026 0.000 1.130 18 E CA 1.229 57.642 56.400 0.022 0.000 0.736 18 E CB -1.552 28.161 29.700 0.022 0.000 1.298 18 E HN 1.352 nan 8.360 nan 0.000 0.400 19 G N -0.110 108.702 108.800 0.020 0.000 2.583 19 G HA2 0.658 4.547 3.960 -0.118 0.000 0.280 19 G HA3 0.658 4.547 3.960 -0.118 0.000 0.280 19 G C 0.059 174.959 174.900 0.000 0.000 1.376 19 G CA 0.272 45.381 45.100 0.014 0.000 1.043 19 G HN 0.312 nan 8.290 nan 0.000 0.538 20 S N -1.230 114.465 115.700 -0.009 0.000 2.671 20 S HA 0.504 4.904 4.470 -0.118 0.000 0.299 20 S C -1.331 173.251 174.600 -0.030 0.000 1.116 20 S CA -0.861 57.332 58.200 -0.012 0.000 0.912 20 S CB 2.027 65.225 63.200 -0.003 0.000 1.130 20 S HN 0.354 nan 8.310 nan 0.000 0.501 21 D N 1.777 122.164 120.400 -0.022 0.000 2.417 21 D HA 0.480 5.049 4.640 -0.118 0.000 0.250 21 D C 0.538 176.828 176.300 -0.017 0.000 1.166 21 D CA 0.410 54.393 54.000 -0.027 0.000 0.881 21 D CB 0.858 41.662 40.800 0.007 0.000 1.164 21 D HN 0.829 nan 8.370 nan 0.000 0.467 22 A N 3.240 126.035 122.820 -0.041 0.000 2.425 22 A HA 0.174 4.423 4.320 -0.118 0.000 0.242 22 A C 0.527 178.173 177.584 0.102 0.000 1.077 22 A CA -0.254 51.774 52.037 -0.016 0.000 0.781 22 A CB 0.306 19.254 19.000 -0.086 0.000 1.020 22 A HN 0.546 nan 8.150 nan 0.000 0.494 23 E N 0.242 120.453 120.200 0.018 0.000 2.318 23 E HA 0.363 4.642 4.350 -0.118 0.000 0.265 23 E C -0.549 175.983 176.600 -0.114 0.000 1.069 23 E CA -0.365 56.021 56.400 -0.023 0.000 0.893 23 E CB 0.936 30.603 29.700 -0.055 0.000 1.076 23 E HN 0.556 nan 8.360 nan 0.000 0.414 24 I N 1.934 122.337 120.570 -0.280 0.000 2.752 24 I HA -0.056 4.043 4.170 -0.118 0.000 0.289 24 I C 1.390 177.414 176.117 -0.154 0.000 1.197 24 I CA 1.157 62.249 61.300 -0.346 0.000 1.432 24 I CB -0.002 37.831 38.000 -0.279 0.000 1.359 24 I HN 0.899 nan 8.210 nan 0.000 0.571 25 G N 4.880 113.620 108.800 -0.099 0.000 2.159 25 G HA2 -0.341 3.548 3.960 -0.118 0.000 0.256 25 G HA3 -0.341 3.548 3.960 -0.118 0.000 0.256 25 G C 0.841 175.566 174.900 -0.292 0.000 0.977 25 G CA 0.502 45.502 45.100 -0.168 0.000 0.652 25 G HN 0.666 nan 8.290 nan 0.000 0.531 26 M N 0.237 119.672 119.600 -0.274 0.000 2.349 26 M HA 0.199 4.608 4.480 -0.118 0.000 0.266 26 M C 0.726 176.662 176.300 -0.606 0.000 1.076 26 M CA 1.744 56.832 55.300 -0.354 0.000 1.126 26 M CB 0.275 32.737 32.600 -0.231 0.000 1.392 26 M HN 0.153 nan 8.290 nan 0.000 0.440 27 S N 0.932 116.242 115.700 -0.650 0.000 2.204 27 S HA 0.295 4.695 4.470 -0.118 0.000 0.147 27 S C -2.078 171.913 174.600 -1.015 0.000 1.711 27 S CA -0.967 56.626 58.200 -1.012 0.000 1.274 27 S CB 0.894 63.774 63.200 -0.533 0.000 1.257 27 S HN 0.287 nan 8.310 nan 0.000 0.404 28 P HA 0.036 nan 4.420 nan 0.000 0.241 28 P C 0.575 177.706 177.300 -0.282 0.000 1.191 28 P CA 0.283 63.064 63.100 -0.532 0.000 0.771 28 P CB -0.230 31.232 31.700 -0.397 0.000 0.929 29 W N -0.754 120.546 121.300 -0.001 0.000 3.139 29 W HA 0.372 4.962 4.660 -0.115 0.000 0.260 29 W C 0.625 177.179 176.519 0.058 0.000 1.312 29 W CA -0.602 56.758 57.345 0.024 0.000 1.606 29 W CB -1.479 27.985 29.460 0.007 0.000 1.118 29 W HN -0.149 nan 8.180 nan 0.000 0.675 30 Q N 2.148 121.991 119.800 0.073 0.000 2.300 30 Q HA 0.294 4.563 4.340 -0.118 0.000 0.280 30 Q C -0.796 175.328 176.000 0.207 0.000 1.033 30 Q CA 0.285 56.181 55.803 0.154 0.000 0.903 30 Q CB 0.882 29.640 28.738 0.033 0.000 1.195 30 Q HN 0.115 nan 8.270 nan 0.000 0.386 31 V N 5.772 125.826 119.914 0.233 0.000 2.656 31 V HA 0.471 4.520 4.120 -0.118 0.000 0.307 31 V C -0.389 175.836 176.094 0.220 0.000 1.051 31 V CA -0.734 61.699 62.300 0.222 0.000 0.893 31 V CB 1.992 33.933 31.823 0.197 0.000 0.999 31 V HN 0.864 nan 8.190 nan 0.000 0.426 32 M N 5.038 124.765 119.600 0.212 0.000 2.205 32 M HA 0.510 4.919 4.480 -0.118 0.000 0.344 32 M C -1.082 175.241 176.300 0.038 0.000 1.085 32 M CA -0.654 54.700 55.300 0.091 0.000 1.001 32 M CB 1.722 34.365 32.600 0.073 0.000 1.626 32 M HN 0.461 nan 8.290 nan 0.000 0.442 33 L N 4.472 125.625 121.223 -0.116 0.000 2.272 33 L HA 0.636 4.905 4.340 -0.118 0.000 0.289 33 L C -1.757 174.965 176.870 -0.247 0.000 1.032 33 L CA 0.245 55.048 54.840 -0.060 0.000 0.810 33 L CB 0.386 42.420 42.059 -0.041 0.000 1.205 33 L HN 0.470 nan 8.230 nan 0.000 0.422 34 F N 4.233 124.172 119.950 -0.017 0.000 2.508 34 F HA 0.586 5.043 4.527 -0.115 0.000 0.325 34 F C 0.661 176.445 175.800 -0.026 0.000 1.090 34 F CA -0.652 57.330 58.000 -0.031 0.000 0.945 34 F CB 1.560 40.536 39.000 -0.040 0.000 1.156 34 F HN 0.520 nan 8.300 nan 0.000 0.463 35 R N 0.391 120.979 120.500 0.147 0.000 2.983 35 R HA 0.286 4.555 4.340 -0.118 0.000 0.241 35 R C -0.241 176.120 176.300 0.102 0.000 1.202 35 R CA -0.353 55.800 56.100 0.089 0.000 1.080 35 R CB 0.240 30.569 30.300 0.049 0.000 1.019 35 R HN 0.680 nan 8.270 nan 0.000 0.527 36 S N 2.569 118.275 115.700 0.010 0.000 2.571 36 S HA 0.082 4.482 4.470 -0.118 0.000 0.297 36 S C -1.847 172.756 174.600 0.004 0.000 1.234 36 S CA -0.943 57.258 58.200 0.001 0.000 1.120 36 S CB 0.146 63.342 63.200 -0.007 0.000 0.923 36 S HN 0.414 nan 8.310 nan 0.000 0.504 37 P HA 0.127 nan 4.420 nan 0.000 0.274 37 P C -0.467 176.845 177.300 0.021 0.000 1.231 37 P CA -0.589 62.515 63.100 0.006 0.000 0.790 37 P CB 0.511 32.214 31.700 0.004 0.000 0.951 38 Q N 1.836 121.647 119.800 0.018 0.000 2.244 38 Q HA 0.030 4.300 4.340 -0.118 0.000 0.278 38 Q C 0.241 176.300 176.000 0.099 0.000 1.093 38 Q CA 0.979 56.810 55.803 0.047 0.000 0.916 38 Q CB 0.256 28.988 28.738 -0.011 0.000 1.159 38 Q HN 0.604 nan 8.270 nan 0.000 0.384 39 E N 2.059 122.364 120.200 0.176 0.000 2.352 39 E HA 0.308 4.588 4.350 -0.118 0.000 0.280 39 E C -1.391 175.270 176.600 0.102 0.000 0.930 39 E CA -0.940 55.543 56.400 0.139 0.000 0.765 39 E CB 0.880 30.605 29.700 0.042 0.000 1.219 39 E HN 0.269 nan 8.360 nan 0.000 0.434 40 L N 3.939 125.111 121.223 -0.086 0.000 2.410 40 L HA 0.188 4.457 4.340 -0.118 0.000 0.273 40 L C -0.310 176.379 176.870 -0.302 0.000 1.144 40 L CA 0.308 54.823 54.840 -0.542 0.000 0.863 40 L CB 0.375 42.121 42.059 -0.522 0.000 1.140 40 L HN 0.887 nan 8.230 nan 0.000 0.463 41 L N 3.748 124.783 121.223 -0.314 0.000 2.362 41 L HA 0.255 4.525 4.340 -0.118 0.000 0.204 41 L C 0.323 177.098 176.870 -0.158 0.000 1.060 41 L CA 0.147 54.883 54.840 -0.174 0.000 0.827 41 L CB 0.219 42.205 42.059 -0.123 0.000 1.027 41 L HN 0.600 nan 8.230 nan 0.000 0.474 42 c N -1.636 116.857 118.600 -0.178 0.000 3.306 42 c HA 0.597 5.096 4.570 -0.118 0.000 0.335 42 c C 0.395 174.449 174.090 -0.061 0.000 1.382 42 c CA -1.098 55.168 56.329 -0.106 0.000 1.254 42 c CB 1.053 43.494 42.510 -0.114 0.000 1.555 42 c HN 0.429 nan 8.230 nan 0.000 0.463 43 G N 0.185 108.994 108.800 0.016 0.000 2.535 43 G HA2 0.875 4.764 3.960 -0.118 0.000 0.303 43 G HA3 0.875 4.764 3.960 -0.118 0.000 0.303 43 G C -0.558 174.393 174.900 0.084 0.000 1.237 43 G CA 0.437 45.590 45.100 0.088 0.000 0.986 43 G HN 1.731 nan 8.290 nan 0.000 0.494 44 A N -1.182 121.720 122.820 0.136 0.000 2.483 44 A HA 0.793 5.042 4.320 -0.118 0.000 0.294 44 A C -0.482 177.220 177.584 0.197 0.000 1.077 44 A CA 0.183 52.309 52.037 0.149 0.000 0.633 44 A CB 0.831 19.910 19.000 0.131 0.000 1.318 44 A HN 2.144 nan 8.150 nan 0.000 0.455 45 S N -0.600 115.225 115.700 0.208 0.000 2.549 45 S HA 0.676 5.075 4.470 -0.118 0.000 0.280 45 S C -1.237 173.507 174.600 0.240 0.000 1.109 45 S CA -0.560 57.788 58.200 0.246 0.000 0.905 45 S CB 1.449 64.782 63.200 0.221 0.000 1.081 45 S HN 1.852 nan 8.310 nan 0.000 0.477 46 L N 3.542 124.928 121.223 0.272 0.000 2.278 46 L HA 0.538 4.807 4.340 -0.118 0.000 0.287 46 L C 0.557 177.556 176.870 0.215 0.000 1.072 46 L CA -0.336 54.656 54.840 0.253 0.000 0.819 46 L CB 0.373 42.587 42.059 0.259 0.000 1.176 46 L HN 0.863 nan 8.230 nan 0.000 0.435 47 I N 1.147 121.846 120.570 0.216 0.000 4.057 47 I HA 0.400 4.499 4.170 -0.118 0.000 0.334 47 I C 0.387 176.616 176.117 0.186 0.000 1.308 47 I CA 0.250 61.646 61.300 0.161 0.000 1.125 47 I CB 0.071 38.157 38.000 0.142 0.000 1.034 47 I HN 0.597 nan 8.210 nan 0.000 0.401 48 S N 0.466 116.335 115.700 0.281 0.000 2.703 48 S HA 0.183 4.583 4.470 -0.118 0.000 0.273 48 S C -0.046 174.806 174.600 0.420 0.000 1.178 48 S CA 0.002 58.414 58.200 0.353 0.000 0.838 48 S CB 0.916 64.324 63.200 0.346 0.000 1.178 48 S HN 0.268 nan 8.310 nan 0.000 0.494 49 D N -0.068 120.533 120.400 0.336 0.000 2.348 49 D HA 0.013 4.583 4.640 -0.118 0.000 0.216 49 D C 1.152 177.481 176.300 0.047 0.000 0.970 49 D CA 0.657 54.707 54.000 0.084 0.000 0.889 49 D CB -0.179 40.404 40.800 -0.362 0.000 0.912 49 D HN 0.544 nan 8.370 nan 0.000 0.524 50 R N -2.176 118.363 120.500 0.064 0.000 2.521 50 R HA 0.228 4.497 4.340 -0.118 0.000 0.289 50 R C -0.607 175.524 176.300 -0.281 0.000 0.936 50 R CA -0.350 55.665 56.100 -0.141 0.000 1.089 50 R CB 0.701 30.844 30.300 -0.262 0.000 1.348 50 R HN 0.034 nan 8.270 nan 0.000 0.536 51 W N 0.389 121.750 121.300 0.101 0.000 2.656 51 W HA 0.521 5.111 4.660 -0.117 0.000 0.327 51 W C -0.776 175.813 176.519 0.116 0.000 1.041 51 W CA -0.701 56.703 57.345 0.098 0.000 1.229 51 W CB 1.844 31.346 29.460 0.071 0.000 1.397 51 W HN -0.361 nan 8.180 nan 0.000 0.479 52 V N 4.847 124.991 119.914 0.383 0.000 2.588 52 V HA 0.412 4.461 4.120 -0.118 0.000 0.304 52 V C -0.901 175.365 176.094 0.288 0.000 1.042 52 V CA -1.027 61.441 62.300 0.280 0.000 0.877 52 V CB 1.635 33.578 31.823 0.199 0.000 0.996 52 V HN 0.312 nan 8.190 nan 0.000 0.425 53 L N 4.330 125.700 121.223 0.245 0.000 2.309 53 L HA 0.870 5.139 4.340 -0.118 0.000 0.282 53 L C 0.073 177.057 176.870 0.189 0.000 1.036 53 L CA 0.981 55.960 54.840 0.232 0.000 0.806 53 L CB 1.762 43.951 42.059 0.216 0.000 1.220 53 L HN 0.879 nan 8.230 nan 0.000 0.429 54 T N 2.634 117.288 114.554 0.167 0.000 2.645 54 T HA 0.814 5.094 4.350 -0.118 0.000 0.300 54 T C -1.323 173.410 174.700 0.055 0.000 1.210 54 T CA -0.028 62.131 62.100 0.099 0.000 1.034 54 T CB 1.104 70.008 68.868 0.060 0.000 1.537 54 T HN 0.840 nan 8.240 nan 0.000 0.492 55 A N 0.536 123.331 122.820 -0.040 0.000 2.327 55 A HA 0.726 4.975 4.320 -0.118 0.000 0.283 55 A C 1.510 178.970 177.584 -0.206 0.000 1.127 55 A CA 0.269 52.245 52.037 -0.101 0.000 0.810 55 A CB 0.264 19.165 19.000 -0.165 0.000 1.066 55 A HN 1.211 nan 8.150 nan 0.000 0.492 56 A N 1.068 123.721 122.820 -0.279 0.000 1.933 56 A HA -0.173 4.076 4.320 -0.118 0.000 0.218 56 A C 1.805 179.119 177.584 -0.449 0.000 1.175 56 A CA 1.834 53.563 52.037 -0.513 0.000 0.628 56 A CB -1.027 17.296 19.000 -1.128 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.444 57 H N -1.695 117.233 119.070 -0.236 0.000 2.545 57 H HA -0.070 4.409 4.556 -0.128 0.000 0.282 57 H C 1.711 177.089 175.328 0.082 0.000 1.020 57 H CA 1.353 57.471 56.048 0.117 0.000 1.243 57 H CB -0.730 29.285 29.762 0.421 0.000 1.377 57 H HN 0.420 nan 8.280 nan 0.000 0.581 58 c N 1.134 119.469 118.600 -0.441 0.000 2.448 58 c HA 0.196 4.695 4.570 -0.118 0.000 0.280 58 c C 1.445 175.470 174.090 -0.108 0.000 1.398 58 c CA -0.049 56.114 56.329 -0.275 0.000 1.774 58 c CB -0.779 41.566 42.510 -0.276 0.000 1.888 58 c HN 0.349 nan 8.230 nan 0.000 0.519 59 L N -0.132 121.039 121.223 -0.087 0.000 2.304 59 L HA 0.439 4.708 4.340 -0.118 0.000 0.268 59 L C 0.690 177.550 176.870 -0.017 0.000 1.010 59 L CA -0.255 54.558 54.840 -0.044 0.000 0.813 59 L CB 1.264 43.297 42.059 -0.042 0.000 1.315 59 L HN 0.072 nan 8.230 nan 0.000 0.445 60 T N -3.410 111.128 114.554 -0.026 0.000 2.824 60 T HA 0.211 4.490 4.350 -0.118 0.000 0.277 60 T C 0.775 175.453 174.700 -0.037 0.000 0.975 60 T CA -0.523 61.556 62.100 -0.036 0.000 0.966 60 T CB 1.241 70.089 68.868 -0.033 0.000 1.054 60 T HN 0.567 nan 8.240 nan 0.000 0.533 61 E N 0.531 120.700 120.200 -0.051 0.000 2.118 61 E HA -0.117 4.162 4.350 -0.118 0.000 0.195 61 E C 1.873 178.453 176.600 -0.032 0.000 0.992 61 E CA 1.661 58.031 56.400 -0.050 0.000 0.804 61 E CB -0.446 29.211 29.700 -0.071 0.000 0.741 61 E HN 0.753 nan 8.360 nan 0.000 0.458 62 N N 0.347 119.029 118.700 -0.030 0.000 2.515 62 N HA -0.074 4.596 4.740 -0.118 0.000 0.185 62 N C 0.379 175.880 175.510 -0.014 0.000 1.109 62 N CA 0.219 53.256 53.050 -0.022 0.000 0.903 62 N CB 0.229 38.702 38.487 -0.023 0.000 0.969 62 N HN 0.095 nan 8.380 nan 0.000 0.450 63 D N 0.291 120.684 120.400 -0.012 0.000 2.347 63 D HA 0.102 4.671 4.640 -0.118 0.000 0.213 63 D C 0.268 176.574 176.300 0.009 0.000 0.985 63 D CA 0.666 54.664 54.000 -0.004 0.000 0.879 63 D CB 0.596 41.392 40.800 -0.006 0.000 0.919 63 D HN 0.224 nan 8.370 nan 0.000 0.526 64 L N 0.172 121.402 121.223 0.011 0.000 2.333 64 L HA 0.546 4.816 4.340 -0.118 0.000 0.263 64 L C -0.834 176.061 176.870 0.040 0.000 1.014 64 L CA -1.253 53.607 54.840 0.034 0.000 0.820 64 L CB 2.101 44.176 42.059 0.026 0.000 1.352 64 L HN -0.208 nan 8.230 nan 0.000 0.421 65 L N 0.216 121.488 121.223 0.081 0.000 2.479 65 L HA 0.948 5.218 4.340 -0.118 0.000 0.255 65 L C -0.867 176.096 176.870 0.155 0.000 1.026 65 L CA -0.822 54.066 54.840 0.079 0.000 0.842 65 L CB 1.784 43.864 42.059 0.034 0.000 1.444 65 L HN 0.335 nan 8.230 nan 0.000 0.409 66 V N -1.239 118.755 119.914 0.133 0.000 2.769 66 V HA 0.797 4.846 4.120 -0.118 0.000 0.312 66 V C -0.502 175.693 176.094 0.169 0.000 1.061 66 V CA -0.730 61.685 62.300 0.192 0.000 0.931 66 V CB 1.853 33.762 31.823 0.144 0.000 1.010 66 V HN 0.909 nan 8.190 nan 0.000 0.433 67 R N 3.189 123.834 120.500 0.241 0.000 2.562 67 R HA 0.813 5.083 4.340 -0.118 0.000 0.298 67 R C -1.249 175.159 176.300 0.180 0.000 0.961 67 R CA -0.639 55.557 56.100 0.161 0.000 0.881 67 R CB 2.288 32.660 30.300 0.120 0.000 1.159 67 R HN 0.782 nan 8.270 nan 0.000 0.450 68 I N 0.115 120.768 120.570 0.139 0.000 2.608 68 I HA 0.382 4.481 4.170 -0.118 0.000 0.295 68 I C 0.824 177.017 176.117 0.127 0.000 1.049 68 I CA -0.587 60.804 61.300 0.152 0.000 1.063 68 I CB 2.253 40.344 38.000 0.151 0.000 1.248 68 I HN 0.902 nan 8.210 nan 0.000 0.424 69 G N 3.318 112.202 108.800 0.140 0.000 2.143 69 G HA2 -0.231 3.659 3.960 -0.118 0.000 0.249 69 G HA3 -0.231 3.659 3.960 -0.118 0.000 0.249 69 G C 0.121 175.078 174.900 0.094 0.000 0.981 69 G CA -0.273 44.899 45.100 0.120 0.000 0.665 69 G HN 0.581 nan 8.290 nan 0.000 0.528 70 K N -0.458 120.043 120.400 0.168 0.000 2.218 70 K HA 0.442 4.691 4.320 -0.118 0.000 0.276 70 K C 0.964 177.791 176.600 0.378 0.000 1.022 70 K CA -0.567 55.846 56.287 0.211 0.000 0.946 70 K CB 0.683 33.297 32.500 0.190 0.000 1.000 70 K HN 0.384 nan 8.250 nan 0.000 0.468 71 H N 0.309 119.497 119.070 0.198 0.000 2.426 71 H HA 0.078 4.563 4.556 -0.118 0.000 0.286 71 H C -0.014 175.542 175.328 0.382 0.000 0.990 71 H CA 0.143 56.316 56.048 0.207 0.000 1.237 71 H CB 0.926 30.722 29.762 0.056 0.000 1.466 71 H HN 0.486 nan 8.280 nan 0.000 0.525 72 S N 0.582 116.422 115.700 0.233 0.000 2.499 72 S HA 0.185 4.584 4.470 -0.118 0.000 0.279 72 S C 1.113 175.755 174.600 0.070 0.000 1.219 72 S CA -0.617 57.677 58.200 0.156 0.000 1.062 72 S CB 1.876 65.131 63.200 0.091 0.000 0.978 72 S HN 0.507 nan 8.310 nan 0.000 0.489 73 R N 2.272 122.759 120.500 -0.021 0.000 2.092 73 R HA -0.060 4.209 4.340 -0.118 0.000 0.231 73 R C 1.751 177.954 176.300 -0.161 0.000 1.119 73 R CA 2.211 58.095 56.100 -0.361 0.000 0.970 73 R CB -0.381 29.726 30.300 -0.322 0.000 0.864 73 R HN 0.807 nan 8.270 nan 0.000 0.440 74 T N -3.221 111.301 114.554 -0.054 0.000 2.971 74 T HA 0.195 4.475 4.350 -0.118 0.000 0.252 74 T C 0.753 175.455 174.700 0.004 0.000 1.022 74 T CA -0.455 61.630 62.100 -0.025 0.000 0.980 74 T CB 0.129 68.992 68.868 -0.007 0.000 1.044 74 T HN 0.035 nan 8.240 nan 0.000 0.501 75 R N 0.427 120.936 120.500 0.016 0.000 2.312 75 R HA 0.450 4.719 4.340 -0.118 0.000 0.311 75 R C -0.522 175.806 176.300 0.047 0.000 1.004 75 R CA -0.763 55.360 56.100 0.037 0.000 0.902 75 R CB 0.608 30.927 30.300 0.032 0.000 1.073 75 R HN 0.308 nan 8.270 nan 0.000 0.457 76 Y N 3.604 123.878 120.300 -0.043 0.000 2.414 76 Y HA 0.210 4.689 4.550 -0.118 0.000 0.421 76 Y C -0.207 175.667 175.900 -0.044 0.000 1.365 76 Y CA 0.101 58.169 58.100 -0.053 0.000 1.949 76 Y CB 0.551 38.975 38.460 -0.060 0.000 1.747 76 Y HN 0.585 nan 8.280 nan 0.000 0.649 77 R N 1.311 121.565 120.500 -0.410 0.000 2.536 77 R HA 0.215 4.484 4.340 -0.118 0.000 0.269 77 R C -0.887 175.326 176.300 -0.144 0.000 1.113 77 R CA -0.195 55.802 56.100 -0.172 0.000 0.948 77 R CB 0.624 30.951 30.300 0.046 0.000 1.237 77 R HN 0.905 nan 8.270 nan 0.000 0.441 78 N N 2.414 121.065 118.700 -0.081 0.000 2.900 78 N HA -0.218 4.452 4.740 -0.118 0.000 0.240 78 N C 0.328 175.786 175.510 -0.086 0.000 0.953 78 N CA 1.997 55.018 53.050 -0.049 0.000 0.950 78 N CB -0.994 37.483 38.487 -0.017 0.000 1.102 78 N HN 0.683 nan 8.380 nan 0.000 0.593 79 I N 0.491 120.943 120.570 -0.197 0.000 3.534 79 I HA -0.000 4.099 4.170 -0.118 0.000 0.251 79 I C 1.010 177.023 176.117 -0.173 0.000 1.136 79 I CA -0.092 61.052 61.300 -0.260 0.000 1.475 79 I CB 0.069 37.735 38.000 -0.557 0.000 1.526 79 I HN 0.099 nan 8.210 nan 0.000 0.454 80 E N 3.353 123.407 120.200 -0.244 0.000 2.366 80 E HA 0.244 4.523 4.350 -0.118 0.000 0.266 80 E C -0.855 175.709 176.600 -0.059 0.000 1.051 80 E CA -0.331 55.982 56.400 -0.145 0.000 0.884 80 E CB 0.873 30.450 29.700 -0.206 0.000 1.006 80 E HN -0.014 nan 8.360 nan 0.000 0.417 81 K N 2.725 123.135 120.400 0.016 0.000 2.375 81 K HA 0.477 4.726 4.320 -0.118 0.000 0.249 81 K C -0.805 175.827 176.600 0.053 0.000 0.942 81 K CA -0.842 55.472 56.287 0.046 0.000 0.806 81 K CB 2.340 34.877 32.500 0.061 0.000 1.227 81 K HN 0.691 nan 8.250 nan 0.000 0.430 82 I N 0.547 121.145 120.570 0.045 0.000 2.441 82 I HA 0.329 4.428 4.170 -0.118 0.000 0.295 82 I C -0.932 175.200 176.117 0.025 0.000 0.994 82 I CA -0.199 61.118 61.300 0.029 0.000 1.144 82 I CB 1.466 39.467 38.000 0.001 0.000 1.314 82 I HN 0.438 nan 8.210 nan 0.000 0.445 83 S N 7.636 123.354 115.700 0.029 0.000 2.538 83 S HA 0.589 4.988 4.470 -0.118 0.000 0.288 83 S C -0.424 174.183 174.600 0.011 0.000 1.108 83 S CA -0.821 57.389 58.200 0.018 0.000 0.971 83 S CB 1.808 65.023 63.200 0.025 0.000 1.041 83 S HN 0.483 nan 8.310 nan 0.000 0.483 84 M N 2.218 121.814 119.600 -0.007 0.000 2.267 84 M HA 0.494 4.904 4.480 -0.118 0.000 0.303 84 M C -0.499 175.787 176.300 -0.024 0.000 1.164 84 M CA -0.364 54.929 55.300 -0.012 0.000 1.060 84 M CB -0.111 32.476 32.600 -0.021 0.000 1.455 84 M HN 0.507 nan 8.290 nan 0.000 0.483 85 L N 0.682 121.887 121.223 -0.029 0.000 2.307 85 L HA 0.303 4.573 4.340 -0.118 0.000 0.284 85 L C 1.287 178.115 176.870 -0.069 0.000 1.023 85 L CA -0.239 54.572 54.840 -0.049 0.000 0.810 85 L CB 1.510 43.548 42.059 -0.034 0.000 1.231 85 L HN 0.802 nan 8.230 nan 0.000 0.423 86 E N 2.361 122.503 120.200 -0.097 0.000 2.086 86 E HA -0.039 4.240 4.350 -0.118 0.000 0.190 86 E C 0.057 176.587 176.600 -0.117 0.000 0.975 86 E CA 0.815 57.157 56.400 -0.097 0.000 0.813 86 E CB 0.638 30.273 29.700 -0.109 0.000 0.768 86 E HN 0.452 nan 8.360 nan 0.000 0.457 87 K N -0.090 120.217 120.400 -0.154 0.000 2.557 87 K HA 0.402 4.651 4.320 -0.118 0.000 0.261 87 K C -1.867 174.561 176.600 -0.287 0.000 0.932 87 K CA -0.356 55.766 56.287 -0.276 0.000 0.829 87 K CB 1.471 33.745 32.500 -0.377 0.000 1.358 87 K HN -0.004 nan 8.250 nan 0.000 0.430 88 I N 4.067 124.411 120.570 -0.376 0.000 2.412 88 I HA 0.413 4.513 4.170 -0.118 0.000 0.296 88 I C -1.072 174.802 176.117 -0.405 0.000 0.987 88 I CA -0.808 60.367 61.300 -0.209 0.000 1.180 88 I CB 1.128 39.068 38.000 -0.100 0.000 1.340 88 I HN 0.541 nan 8.210 nan 0.000 0.455 89 Y N 6.314 126.682 120.300 0.115 0.000 2.326 89 Y HA 0.543 5.020 4.550 -0.123 0.000 0.329 89 Y C -0.264 175.822 175.900 0.309 0.000 0.973 89 Y CA -0.630 57.563 58.100 0.156 0.000 1.162 89 Y CB 1.196 39.717 38.460 0.102 0.000 1.147 89 Y HN 0.302 nan 8.280 nan 0.000 0.456 90 I N 3.165 123.951 120.570 0.360 0.000 2.437 90 I HA 0.182 4.281 4.170 -0.118 0.000 0.298 90 I C 0.372 176.650 176.117 0.268 0.000 0.984 90 I CA -0.904 60.553 61.300 0.262 0.000 1.214 90 I CB 0.799 38.885 38.000 0.143 0.000 1.365 90 I HN 0.603 nan 8.210 nan 0.000 0.469 91 H N 8.221 127.199 119.070 -0.154 0.000 3.070 91 H HA 0.022 4.567 4.556 -0.019 0.000 0.313 91 H C -1.629 173.663 175.328 -0.059 0.000 0.997 91 H CA -0.982 54.773 56.048 -0.488 0.000 1.438 91 H CB 1.220 30.474 29.762 -0.846 0.000 1.455 91 H HN 0.358 nan 8.280 nan 0.000 0.575 92 P HA -0.069 nan 4.420 nan 0.000 0.225 92 P C 0.718 178.144 177.300 0.210 0.000 1.148 92 P CA 1.012 64.196 63.100 0.141 0.000 0.779 92 P CB 0.309 32.062 31.700 0.089 0.000 0.780 93 R N -1.502 119.225 120.500 0.378 0.000 2.468 93 R HA 0.105 4.374 4.340 -0.118 0.000 0.280 93 R C 0.198 176.546 176.300 0.081 0.000 0.963 93 R CA -0.718 55.488 56.100 0.176 0.000 1.083 93 R CB -0.308 30.065 30.300 0.122 0.000 1.200 93 R HN 0.155 nan 8.270 nan 0.000 0.541 94 Y N 2.363 122.684 120.300 0.034 0.000 2.804 94 Y HA -0.089 4.361 4.550 -0.166 0.000 0.338 94 Y C -0.009 175.900 175.900 0.015 0.000 1.252 94 Y CA -0.293 57.811 58.100 0.007 0.000 1.576 94 Y CB -0.010 38.509 38.460 0.097 0.000 1.223 94 Y HN -0.127 nan 8.280 nan 0.000 0.536 95 N N 8.681 127.172 118.700 -0.348 0.000 2.949 95 N HA 0.036 4.705 4.740 -0.118 0.000 0.243 95 N C -0.258 174.871 175.510 -0.636 0.000 1.113 95 N CA -0.578 52.177 53.050 -0.492 0.000 0.980 95 N CB -0.215 38.085 38.487 -0.311 0.000 1.256 95 N HN 0.817 nan 8.380 nan 0.000 0.508 96 W N 4.429 125.212 121.300 -0.861 0.000 2.979 96 W HA 0.120 4.708 4.660 -0.120 0.000 0.425 96 W C 0.813 177.110 176.519 -0.371 0.000 0.884 96 W CA -0.448 56.494 57.345 -0.673 0.000 2.044 96 W CB -0.913 28.184 29.460 -0.605 0.000 0.872 96 W HN 0.443 nan 8.180 nan 0.000 0.759 97 E N 2.663 122.648 120.200 -0.358 0.000 2.239 97 E HA -0.384 3.896 4.350 -0.118 0.000 0.240 97 E C 1.000 177.441 176.600 -0.266 0.000 1.079 97 E CA 2.549 58.785 56.400 -0.273 0.000 0.991 97 E CB -1.074 28.481 29.700 -0.242 0.000 0.863 97 E HN 0.412 nan 8.360 nan 0.000 0.491 98 N N 0.050 118.594 118.700 -0.261 0.000 2.143 98 N HA 0.081 4.751 4.740 -0.118 0.000 0.222 98 N C -0.045 175.324 175.510 -0.235 0.000 1.264 98 N CA -0.046 52.848 53.050 -0.260 0.000 0.897 98 N CB 0.568 38.915 38.487 -0.233 0.000 1.092 98 N HN 0.151 nan 8.380 nan 0.000 0.516 99 L N 0.790 121.896 121.223 -0.194 0.000 3.843 99 L HA -0.213 4.057 4.340 -0.118 0.000 0.411 99 L C -0.407 176.471 176.870 0.013 0.000 1.205 99 L CA 0.206 55.025 54.840 -0.036 0.000 0.945 99 L CB -2.908 39.166 42.059 0.026 0.000 1.929 99 L HN 0.427 nan 8.230 nan 0.000 0.934 100 D N 0.683 121.037 120.400 -0.076 0.000 2.443 100 D HA 0.275 4.845 4.640 -0.118 0.000 0.239 100 D C 1.009 177.293 176.300 -0.028 0.000 1.136 100 D CA 0.331 54.291 54.000 -0.067 0.000 0.879 100 D CB 0.376 41.109 40.800 -0.112 0.000 1.195 100 D HN 0.258 nan 8.370 nan 0.000 0.443 101 R N 1.393 121.844 120.500 -0.082 0.000 3.336 101 R HA -0.208 4.061 4.340 -0.118 0.000 0.260 101 R C -0.855 175.427 176.300 -0.029 0.000 1.032 101 R CA 0.585 56.564 56.100 -0.202 0.000 0.693 101 R CB -1.526 28.448 30.300 -0.543 0.000 1.134 101 R HN 0.466 nan 8.270 nan 0.000 0.433 102 D N 1.305 121.750 120.400 0.074 0.000 2.498 102 D HA 0.295 4.865 4.640 -0.118 0.000 0.229 102 D C -0.246 176.041 176.300 -0.022 0.000 1.188 102 D CA 0.183 54.238 54.000 0.091 0.000 1.028 102 D CB 0.143 41.075 40.800 0.220 0.000 1.087 102 D HN 0.381 nan 8.370 nan 0.000 0.510 103 I N 1.151 121.649 120.570 -0.120 0.000 2.752 103 I HA 0.658 4.757 4.170 -0.118 0.000 0.295 103 I C -1.798 174.306 176.117 -0.023 0.000 1.219 103 I CA -0.578 60.697 61.300 -0.041 0.000 1.030 103 I CB 1.722 39.715 38.000 -0.011 0.000 1.259 103 I HN 0.282 nan 8.210 nan 0.000 0.423 104 A N 7.087 129.997 122.820 0.150 0.000 2.572 104 A HA 0.821 5.071 4.320 -0.118 0.000 0.295 104 A C -2.096 175.727 177.584 0.398 0.000 1.072 104 A CA -0.539 51.677 52.037 0.297 0.000 0.691 104 A CB 1.776 20.855 19.000 0.132 0.000 1.291 104 A HN 0.633 nan 8.150 nan 0.000 0.404 105 L N 1.159 122.682 121.223 0.500 0.000 2.342 105 L HA 0.701 4.970 4.340 -0.118 0.000 0.271 105 L C -0.488 176.677 176.870 0.491 0.000 1.008 105 L CA -0.339 54.777 54.840 0.460 0.000 0.818 105 L CB 1.993 44.263 42.059 0.352 0.000 1.296 105 L HN 0.755 nan 8.230 nan 0.000 0.427 106 M N 3.286 123.143 119.600 0.428 0.000 2.259 106 M HA 0.387 4.796 4.480 -0.118 0.000 0.304 106 M C -0.825 175.546 176.300 0.118 0.000 1.019 106 M CA -0.509 54.941 55.300 0.250 0.000 0.922 106 M CB 2.382 35.066 32.600 0.140 0.000 1.600 106 M HN 0.353 nan 8.290 nan 0.000 0.433 107 K N 3.892 124.212 120.400 -0.133 0.000 2.227 107 K HA 0.568 4.817 4.320 -0.118 0.000 0.280 107 K C -1.053 175.354 176.600 -0.322 0.000 1.041 107 K CA -0.461 55.455 56.287 -0.619 0.000 0.905 107 K CB 0.941 32.914 32.500 -0.879 0.000 1.068 107 K HN 0.714 nan 8.250 nan 0.000 0.470 108 L N 4.645 125.686 121.223 -0.304 0.000 2.417 108 L HA 0.118 4.387 4.340 -0.118 0.000 0.268 108 L C 1.569 178.345 176.870 -0.157 0.000 1.158 108 L CA -0.155 54.589 54.840 -0.160 0.000 0.819 108 L CB 0.695 42.693 42.059 -0.101 0.000 1.112 108 L HN 0.734 nan 8.230 nan 0.000 0.458 109 K N 1.122 121.463 120.400 -0.098 0.000 2.097 109 K HA -0.030 4.220 4.320 -0.118 0.000 0.206 109 K C 0.074 176.630 176.600 -0.074 0.000 1.049 109 K CA 1.232 57.471 56.287 -0.080 0.000 0.933 109 K CB 0.203 32.670 32.500 -0.054 0.000 0.717 109 K HN 0.436 nan 8.250 nan 0.000 0.442 110 K N 0.271 120.631 120.400 -0.068 0.000 2.477 110 K HA 0.334 4.583 4.320 -0.118 0.000 0.255 110 K C -2.782 173.777 176.600 -0.069 0.000 0.952 110 K CA -2.127 54.123 56.287 -0.061 0.000 0.826 110 K CB 1.764 34.239 32.500 -0.043 0.000 1.331 110 K HN -0.153 nan 8.250 nan 0.000 0.437 111 P HA 0.050 nan 4.420 nan 0.000 0.269 111 P C -0.117 177.138 177.300 -0.075 0.000 1.209 111 P CA -0.395 62.652 63.100 -0.089 0.000 0.776 111 P CB 0.733 32.365 31.700 -0.113 0.000 0.876 112 V N 2.185 122.063 119.914 -0.059 0.000 2.607 112 V HA 0.478 4.527 4.120 -0.118 0.000 0.289 112 V C 0.141 176.171 176.094 -0.105 0.000 1.053 112 V CA -0.605 61.683 62.300 -0.020 0.000 0.996 112 V CB 0.933 32.804 31.823 0.080 0.000 0.995 112 V HN 0.767 nan 8.190 nan 0.000 0.476 113 A N 6.392 129.187 122.820 -0.041 0.000 2.366 113 A HA 0.608 4.858 4.320 -0.118 0.000 0.272 113 A C -0.412 177.237 177.584 0.109 0.000 1.135 113 A CA -0.321 51.681 52.037 -0.058 0.000 0.804 113 A CB -0.095 18.906 19.000 0.002 0.000 1.064 113 A HN 0.653 nan 8.150 nan 0.000 0.499 114 F N 1.722 121.707 119.950 0.057 0.000 2.450 114 F HA 0.482 4.938 4.527 -0.119 0.000 0.339 114 F C 1.323 177.175 175.800 0.087 0.000 1.146 114 F CA 0.074 58.122 58.000 0.079 0.000 1.267 114 F CB 0.921 39.968 39.000 0.079 0.000 1.178 114 F HN 0.773 nan 8.300 nan 0.000 0.585 115 S N -0.362 115.515 115.700 0.295 0.000 2.800 115 S HA 0.328 4.728 4.470 -0.118 0.000 0.293 115 S C 0.061 174.664 174.600 0.005 0.000 1.209 115 S CA -0.764 57.527 58.200 0.151 0.000 0.884 115 S CB 1.184 64.499 63.200 0.193 0.000 1.244 115 S HN 0.337 nan 8.310 nan 0.000 0.540 116 D N 0.020 120.294 120.400 -0.211 0.000 2.263 116 D HA 0.045 4.614 4.640 -0.118 0.000 0.208 116 D C 0.738 176.661 176.300 -0.628 0.000 0.971 116 D CA 1.479 55.166 54.000 -0.523 0.000 0.867 116 D CB -0.287 40.016 40.800 -0.828 0.000 0.929 116 D HN 0.597 nan 8.370 nan 0.000 0.492 117 Y N -0.687 119.595 120.300 -0.030 0.000 2.444 117 Y HA 0.367 4.846 4.550 -0.119 0.000 0.249 117 Y C 0.693 176.574 175.900 -0.032 0.000 1.134 117 Y CA -0.191 57.875 58.100 -0.057 0.000 1.261 117 Y CB 0.871 39.307 38.460 -0.040 0.000 1.143 117 Y HN -0.201 nan 8.280 nan 0.000 0.523 118 I N 0.399 121.051 120.570 0.136 0.000 2.468 118 I HA 0.344 4.443 4.170 -0.118 0.000 0.284 118 I C -1.330 174.860 176.117 0.122 0.000 1.038 118 I CA -0.515 60.881 61.300 0.159 0.000 1.083 118 I CB 1.626 39.771 38.000 0.241 0.000 1.223 118 I HN 0.041 nan 8.210 nan 0.000 0.443 119 H N 7.130 126.131 119.070 -0.115 0.000 3.123 119 H HA 0.407 4.893 4.556 -0.118 0.000 0.346 119 H C -2.956 172.311 175.328 -0.102 0.000 1.138 119 H CA -0.945 54.905 56.048 -0.330 0.000 1.273 119 H CB 3.108 32.747 29.762 -0.205 0.000 1.926 119 H HN 0.200 nan 8.280 nan 0.000 0.524 120 P HA 0.125 nan 4.420 nan 0.000 0.277 120 P C -0.614 176.743 177.300 0.096 0.000 1.240 120 P CA -0.368 62.661 63.100 -0.117 0.000 0.798 120 P CB 1.828 33.381 31.700 -0.244 0.000 0.979 121 V N 2.789 122.693 119.914 -0.018 0.000 2.743 121 V HA 0.211 4.260 4.120 -0.118 0.000 0.301 121 V C -0.070 175.854 176.094 -0.282 0.000 1.057 121 V CA -0.390 61.617 62.300 -0.487 0.000 1.006 121 V CB 1.030 32.252 31.823 -1.002 0.000 1.024 121 V HN 0.684 nan 8.190 nan 0.000 0.473 122 C N 5.836 124.916 119.300 -0.366 0.000 2.539 122 C HA 0.452 4.841 4.460 -0.118 0.000 0.392 122 C C 0.310 175.266 174.990 -0.056 0.000 1.269 122 C CA -0.879 57.985 59.018 -0.257 0.000 2.250 122 C CB -0.190 27.179 27.740 -0.619 0.000 2.584 122 C HN 0.738 nan 8.230 nan 0.000 0.589 123 L N 4.901 126.176 121.223 0.086 0.000 2.350 123 L HA 0.348 4.618 4.340 -0.118 0.000 0.275 123 L C -1.778 175.318 176.870 0.377 0.000 1.099 123 L CA -1.255 53.707 54.840 0.204 0.000 0.808 123 L CB 0.543 42.698 42.059 0.159 0.000 1.149 123 L HN 0.455 nan 8.230 nan 0.000 0.442 124 P HA 0.096 nan 4.420 nan 0.000 0.275 124 P C -1.452 175.987 177.300 0.232 0.000 1.228 124 P CA -0.468 62.779 63.100 0.245 0.000 0.786 124 P CB 0.734 32.517 31.700 0.139 0.000 0.927 125 D N 0.822 121.244 120.400 0.036 0.000 2.466 125 D HA 0.187 4.756 4.640 -0.118 0.000 0.262 125 D C 1.347 177.502 176.300 -0.242 0.000 1.177 125 D CA -0.763 53.272 54.000 0.058 0.000 1.035 125 D CB 0.697 41.519 40.800 0.038 0.000 1.105 125 D HN 0.220 nan 8.370 nan 0.000 0.551 126 R N -0.251 120.122 120.500 -0.212 0.000 2.073 126 R HA -0.192 4.078 4.340 -0.118 0.000 0.234 126 R C 1.920 177.945 176.300 -0.458 0.000 1.134 126 R CA 1.945 57.700 56.100 -0.576 0.000 0.952 126 R CB -0.204 30.032 30.300 -0.108 0.000 0.850 126 R HN 0.786 nan 8.270 nan 0.000 0.433 127 E N -0.418 119.625 120.200 -0.262 0.000 2.150 127 E HA -0.064 4.215 4.350 -0.118 0.000 0.193 127 E C -0.081 176.357 176.600 -0.271 0.000 0.985 127 E CA 0.971 57.240 56.400 -0.219 0.000 0.814 127 E CB -0.270 29.347 29.700 -0.138 0.000 0.752 127 E HN 0.005 nan 8.360 nan 0.000 0.466 128 T N 2.043 116.388 114.554 -0.348 0.000 2.784 128 T HA 0.199 4.479 4.350 -0.118 0.000 0.291 128 T C 0.684 175.157 174.700 -0.378 0.000 0.942 128 T CA 0.487 62.328 62.100 -0.430 0.000 1.161 128 T CB 0.589 68.995 68.868 -0.769 0.000 0.885 128 T HN 0.361 nan 8.240 nan 0.000 0.534 129 L N 1.097 122.263 121.223 -0.095 0.000 2.208 129 L HA -0.123 4.146 4.340 -0.118 0.000 0.478 129 L C 0.219 177.017 176.870 -0.121 0.000 0.724 129 L CA 0.153 55.000 54.840 0.011 0.000 2.975 129 L CB -0.890 41.148 42.059 -0.036 0.000 0.837 129 L HN 0.429 nan 8.230 nan 0.000 0.703 130 L N 3.058 124.126 121.223 -0.257 0.000 2.384 130 L HA 0.330 4.600 4.340 -0.118 0.000 0.258 130 L C 0.337 176.964 176.870 -0.405 0.000 1.266 130 L CA 1.326 55.945 54.840 -0.368 0.000 1.162 130 L CB -0.156 41.668 42.059 -0.392 0.000 1.375 130 L HN 0.172 nan 8.230 nan 0.000 0.420 131 Q N 1.068 120.554 119.800 -0.524 0.000 2.372 131 Q HA 0.661 4.930 4.340 -0.118 0.000 0.273 131 Q C -0.326 175.401 176.000 -0.456 0.000 1.078 131 Q CA -0.948 54.487 55.803 -0.613 0.000 0.806 131 Q CB 2.351 30.412 28.738 -1.129 0.000 1.332 131 Q HN 0.503 nan 8.270 nan 0.000 0.435 132 A N 0.611 123.255 122.820 -0.293 0.000 2.546 132 A HA 0.433 4.683 4.320 -0.118 0.000 0.243 132 A C 1.181 178.714 177.584 -0.084 0.000 1.063 132 A CA 1.294 53.230 52.037 -0.168 0.000 0.757 132 A CB -0.587 18.336 19.000 -0.129 0.000 0.991 132 A HN 1.065 nan 8.150 nan 0.000 0.503 133 G N 0.743 109.538 108.800 -0.008 0.000 2.284 133 G HA2 -0.222 3.667 3.960 -0.118 0.000 0.230 133 G HA3 -0.222 3.667 3.960 -0.118 0.000 0.230 133 G C 0.103 175.123 174.900 0.199 0.000 1.021 133 G CA 0.275 45.426 45.100 0.084 0.000 0.619 133 G HN 0.768 nan 8.290 nan 0.000 0.510 134 Y N 2.143 122.406 120.300 -0.062 0.000 2.425 134 Y HA 0.526 5.006 4.550 -0.116 0.000 0.331 134 Y C 1.180 177.062 175.900 -0.030 0.000 1.157 134 Y CA -0.538 57.529 58.100 -0.055 0.000 1.372 134 Y CB 0.616 39.029 38.460 -0.078 0.000 1.253 134 Y HN 0.127 nan 8.280 nan 0.000 0.536 135 K N 1.873 122.323 120.400 0.085 0.000 2.130 135 K HA 0.635 4.885 4.320 -0.118 0.000 0.268 135 K C 0.337 176.924 176.600 -0.021 0.000 0.983 135 K CA -0.523 55.791 56.287 0.045 0.000 0.893 135 K CB 1.416 33.926 32.500 0.016 0.000 1.066 135 K HN 0.862 nan 8.250 nan 0.000 0.450 136 G N 1.181 109.894 108.800 -0.144 0.000 3.013 136 G HA2 0.544 4.433 3.960 -0.118 0.000 0.278 136 G HA3 0.544 4.433 3.960 -0.118 0.000 0.278 136 G C -1.343 173.186 174.900 -0.619 0.000 1.353 136 G CA -0.623 44.037 45.100 -0.734 0.000 1.043 136 G HN 0.524 nan 8.290 nan 0.000 0.523 137 R N -0.795 119.329 120.500 -0.627 0.000 2.621 137 R HA 0.646 4.915 4.340 -0.118 0.000 0.292 137 R C -1.681 174.534 176.300 -0.142 0.000 0.969 137 R CA -0.436 55.537 56.100 -0.211 0.000 0.887 137 R CB 2.210 32.500 30.300 -0.018 0.000 1.180 137 R HN 0.349 nan 8.270 nan 0.000 0.450 138 V N 2.249 122.175 119.914 0.020 0.000 2.680 138 V HA 0.540 4.590 4.120 -0.118 0.000 0.309 138 V C -0.329 175.792 176.094 0.045 0.000 1.052 138 V CA -0.679 61.693 62.300 0.119 0.000 0.908 138 V CB 2.049 34.029 31.823 0.261 0.000 1.001 138 V HN 0.865 nan 8.190 nan 0.000 0.431 139 T N 1.819 116.383 114.554 0.017 0.000 2.906 139 T HA 0.894 5.174 4.350 -0.118 0.000 0.295 139 T C -0.265 174.348 174.700 -0.144 0.000 1.061 139 T CA 0.303 62.341 62.100 -0.104 0.000 1.000 139 T CB 1.713 70.471 68.868 -0.183 0.000 1.103 139 T HN 1.347 nan 8.240 nan 0.000 0.486 140 G N 1.401 110.020 108.800 -0.301 0.000 2.349 140 G HA2 0.404 4.293 3.960 -0.118 0.000 0.294 140 G HA3 0.404 4.293 3.960 -0.118 0.000 0.294 140 G C -1.682 172.966 174.900 -0.420 0.000 1.380 140 G CA -0.820 44.113 45.100 -0.277 0.000 0.811 140 G HN 0.623 nan 8.290 nan 0.000 0.519 141 W N 0.064 121.351 121.300 -0.023 0.000 2.283 141 W HA 0.483 5.071 4.660 -0.120 0.000 0.341 141 W C 1.051 177.557 176.519 -0.022 0.000 1.206 141 W CA 0.163 57.489 57.345 -0.032 0.000 1.294 141 W CB 1.426 30.866 29.460 -0.034 0.000 1.154 141 W HN 0.839 nan 8.180 nan 0.000 0.613 142 G N 2.645 111.536 108.800 0.151 0.000 2.472 142 G HA2 -0.201 3.688 3.960 -0.118 0.000 0.291 142 G HA3 -0.201 3.688 3.960 -0.118 0.000 0.291 142 G C 0.499 175.451 174.900 0.088 0.000 0.898 142 G CA -0.246 44.903 45.100 0.081 0.000 1.645 142 G HN 0.425 nan 8.290 nan 0.000 0.459 143 N N 1.932 120.676 118.700 0.073 0.000 3.117 143 N HA 0.019 4.688 4.740 -0.118 0.000 0.323 143 N C 0.870 176.402 175.510 0.036 0.000 1.245 143 N CA 0.035 53.117 53.050 0.053 0.000 1.191 143 N CB 0.067 38.580 38.487 0.042 0.000 1.451 143 N HN 0.540 nan 8.380 nan 0.000 0.555 144 L N -0.127 121.118 121.223 0.038 0.000 3.360 144 L HA 0.264 4.534 4.340 -0.118 0.000 0.303 144 L C 0.187 177.073 176.870 0.027 0.000 1.218 144 L CA -0.220 54.637 54.840 0.028 0.000 1.059 144 L CB -0.033 42.041 42.059 0.025 0.000 1.468 144 L HN 0.115 nan 8.230 nan 0.000 0.614 151 Q N -0.660 119.155 119.800 0.025 0.000 2.035 151 Q HA 0.312 4.581 4.340 -0.118 0.000 0.158 151 Q C -0.871 175.145 176.000 0.027 0.000 0.557 151 Q CA 1.133 56.950 55.803 0.022 0.000 0.817 151 Q CB -0.132 28.616 28.738 0.017 0.000 1.066 151 Q HN 0.358 nan 8.270 nan 0.000 0.353 152 P HA 0.088 nan 4.420 nan 0.000 0.213 152 P C -0.524 176.805 177.300 0.050 0.000 1.170 152 P CA 1.075 64.196 63.100 0.035 0.000 0.889 152 P CB -0.187 31.532 31.700 0.031 0.000 0.782 153 S N -0.539 115.196 115.700 0.058 0.000 3.305 153 S HA -0.050 4.349 4.470 -0.118 0.000 0.392 153 S C 0.384 175.071 174.600 0.145 0.000 0.833 153 S CA 0.294 58.556 58.200 0.102 0.000 1.355 153 S CB -1.373 61.911 63.200 0.140 0.000 1.105 153 S HN 0.382 nan 8.310 nan 0.000 0.614 154 V N 2.218 122.141 119.914 0.016 0.000 2.997 154 V HA 0.748 4.798 4.120 -0.118 0.000 0.311 154 V C 0.842 176.756 176.094 -0.300 0.000 1.066 154 V CA -1.391 60.804 62.300 -0.175 0.000 1.039 154 V CB 1.104 32.670 31.823 -0.429 0.000 1.081 154 V HN 0.556 nan 8.190 nan 0.000 0.467 155 L N 2.675 123.516 121.223 -0.637 0.000 2.593 155 L HA 0.146 4.415 4.340 -0.118 0.000 0.287 155 L C 0.332 176.903 176.870 -0.498 0.000 1.243 155 L CA 1.241 55.517 54.840 -0.941 0.000 0.890 155 L CB -0.218 41.364 42.059 -0.795 0.000 1.134 155 L HN 0.851 nan 8.230 nan 0.000 0.502 156 Q N 3.555 123.091 119.800 -0.439 0.000 2.248 156 Q HA 0.588 4.857 4.340 -0.118 0.000 0.263 156 Q C -1.059 174.831 176.000 -0.182 0.000 1.007 156 Q CA -0.592 55.079 55.803 -0.219 0.000 0.877 156 Q CB 2.279 30.936 28.738 -0.136 0.000 1.315 156 Q HN 0.539 nan 8.270 nan 0.000 0.454 157 V N 1.227 121.082 119.914 -0.099 0.000 2.735 157 V HA 0.747 4.796 4.120 -0.118 0.000 0.310 157 V C -1.190 174.902 176.094 -0.002 0.000 1.061 157 V CA -0.692 61.571 62.300 -0.061 0.000 0.913 157 V CB 2.082 33.868 31.823 -0.062 0.000 1.005 157 V HN 0.575 nan 8.190 nan 0.000 0.428 158 V N 3.175 123.109 119.914 0.033 0.000 2.789 158 V HA 0.694 4.743 4.120 -0.118 0.000 0.311 158 V C -0.749 175.404 176.094 0.099 0.000 1.073 158 V CA -0.923 61.430 62.300 0.089 0.000 0.921 158 V CB 1.873 33.773 31.823 0.129 0.000 1.009 158 V HN 0.918 nan 8.190 nan 0.000 0.426 159 N N 3.542 122.325 118.700 0.137 0.000 2.372 159 N HA 0.813 5.483 4.740 -0.118 0.000 0.285 159 N C -1.321 174.285 175.510 0.160 0.000 1.008 159 N CA -0.577 52.541 53.050 0.112 0.000 0.880 159 N CB 2.085 40.638 38.487 0.110 0.000 1.239 159 N HN 0.680 nan 8.380 nan 0.000 0.484 160 L N 2.611 123.877 121.223 0.071 0.000 2.408 160 L HA 0.626 4.895 4.340 -0.118 0.000 0.268 160 L C -2.441 174.394 176.870 -0.058 0.000 0.986 160 L CA -2.118 52.693 54.840 -0.049 0.000 0.820 160 L CB 2.520 44.662 42.059 0.139 0.000 1.303 160 L HN 0.309 nan 8.230 nan 0.000 0.411 161 P HA 0.243 nan 4.420 nan 0.000 0.279 161 P C -0.390 176.876 177.300 -0.058 0.000 1.239 161 P CA -0.257 62.769 63.100 -0.124 0.000 0.789 161 P CB 1.106 32.684 31.700 -0.203 0.000 0.933 162 I N 2.200 122.771 120.570 0.001 0.000 2.648 162 I HA 0.030 4.130 4.170 -0.118 0.000 0.284 162 I C 0.700 176.742 176.117 -0.126 0.000 1.153 162 I CA -0.049 61.210 61.300 -0.069 0.000 1.426 162 I CB 0.437 38.355 38.000 -0.137 0.000 1.381 162 I HN 0.052 nan 8.210 nan 0.000 0.571 163 V N 6.235 126.041 119.914 -0.181 0.000 2.539 163 V HA 0.154 4.204 4.120 -0.118 0.000 0.292 163 V C 0.394 176.365 176.094 -0.205 0.000 1.045 163 V CA -0.913 61.224 62.300 -0.273 0.000 0.945 163 V CB 1.431 32.909 31.823 -0.576 0.000 0.993 163 V HN 0.606 nan 8.190 nan 0.000 0.464 164 E N 2.678 122.775 120.200 -0.173 0.000 2.452 164 E HA -0.038 4.241 4.350 -0.118 0.000 0.261 164 E C 0.971 177.507 176.600 -0.107 0.000 0.987 164 E CA 0.116 56.445 56.400 -0.118 0.000 0.926 164 E CB 0.753 30.402 29.700 -0.085 0.000 0.934 164 E HN 0.486 nan 8.360 nan 0.000 0.452 165 R N 3.870 124.334 120.500 -0.061 0.000 2.103 165 R HA -0.151 4.118 4.340 -0.118 0.000 0.242 165 R C -0.743 175.554 176.300 -0.004 0.000 1.142 165 R CA 1.839 57.928 56.100 -0.018 0.000 0.960 165 R CB -0.791 29.513 30.300 0.006 0.000 0.858 165 R HN 0.361 nan 8.270 nan 0.000 0.439 166 P HA -0.100 nan 4.420 nan 0.000 0.217 166 P C 1.102 178.407 177.300 0.010 0.000 1.150 166 P CA 0.976 64.081 63.100 0.007 0.000 0.832 166 P CB 0.089 31.790 31.700 0.002 0.000 0.787 167 V N -0.134 119.766 119.914 -0.024 0.000 2.343 167 V HA -0.267 3.782 4.120 -0.118 0.000 0.247 167 V C 2.648 178.728 176.094 -0.022 0.000 1.051 167 V CA 2.101 64.386 62.300 -0.024 0.000 1.036 167 V CB -1.518 30.255 31.823 -0.084 0.000 0.654 167 V HN 0.291 nan 8.190 nan 0.000 0.451 168 c N 0.098 118.639 118.600 -0.098 0.000 2.435 168 c HA -0.110 4.389 4.570 -0.118 0.000 0.279 168 c C 2.746 176.931 174.090 0.159 0.000 1.321 168 c CA 1.352 57.645 56.329 -0.060 0.000 1.752 168 c CB -0.951 41.454 42.510 -0.176 0.000 1.959 168 c HN 0.597 nan 8.230 nan 0.000 0.500 169 K N 0.202 120.677 120.400 0.125 0.000 2.057 169 K HA -0.121 4.128 4.320 -0.118 0.000 0.206 169 K C 1.437 178.110 176.600 0.122 0.000 1.050 169 K CA 1.883 58.250 56.287 0.135 0.000 0.935 169 K CB -0.253 32.296 32.500 0.081 0.000 0.715 169 K HN 0.456 nan 8.250 nan 0.000 0.439 170 D N -0.036 120.426 120.400 0.104 0.000 2.312 170 D HA -0.086 4.484 4.640 -0.118 0.000 0.211 170 D C 1.689 178.064 176.300 0.125 0.000 0.964 170 D CA 0.945 55.002 54.000 0.096 0.000 0.877 170 D CB 0.166 41.013 40.800 0.078 0.000 0.924 170 D HN 0.273 nan 8.370 nan 0.000 0.515 171 S N -1.365 114.445 115.700 0.183 0.000 2.562 171 S HA 0.030 4.429 4.470 -0.118 0.000 0.221 171 S C 0.913 175.626 174.600 0.188 0.000 0.975 171 S CA 0.010 58.338 58.200 0.213 0.000 0.918 171 S CB 0.330 63.749 63.200 0.365 0.000 0.772 171 S HN 0.067 nan 8.310 nan 0.000 0.531 172 T N 0.035 114.699 114.554 0.182 0.000 2.916 172 T HA 0.480 4.760 4.350 -0.118 0.000 0.305 172 T C 0.432 175.172 174.700 0.066 0.000 1.119 172 T CA -0.843 61.343 62.100 0.144 0.000 1.008 172 T CB 1.577 70.572 68.868 0.212 0.000 1.129 172 T HN 0.168 nan 8.240 nan 0.000 0.480 173 R N 1.735 122.249 120.500 0.024 0.000 2.148 173 R HA 0.150 4.420 4.340 -0.118 0.000 0.227 173 R C 1.332 177.603 176.300 -0.048 0.000 1.103 173 R CA 0.885 56.978 56.100 -0.011 0.000 0.983 173 R CB -0.563 29.723 30.300 -0.024 0.000 0.874 173 R HN 0.700 nan 8.270 nan 0.000 0.451 174 I N -0.120 120.398 120.570 -0.085 0.000 2.836 174 I HA 0.042 4.141 4.170 -0.118 0.000 0.285 174 I C 0.235 176.274 176.117 -0.130 0.000 1.174 174 I CA -0.417 60.791 61.300 -0.153 0.000 1.405 174 I CB 0.615 38.454 38.000 -0.269 0.000 1.385 174 I HN -0.072 nan 8.210 nan 0.000 0.594 175 R N 7.506 127.926 120.500 -0.134 0.000 2.248 175 R HA 0.373 4.642 4.340 -0.118 0.000 0.337 175 R C -0.258 175.968 176.300 -0.123 0.000 1.085 175 R CA -0.535 55.505 56.100 -0.101 0.000 0.934 175 R CB 0.096 30.340 30.300 -0.093 0.000 1.034 175 R HN 0.821 nan 8.270 nan 0.000 0.465 176 I N 1.563 122.083 120.570 -0.083 0.000 2.638 176 I HA 0.337 4.437 4.170 -0.118 0.000 0.286 176 I C 0.151 176.258 176.117 -0.017 0.000 1.088 176 I CA -0.417 60.843 61.300 -0.068 0.000 1.397 176 I CB 1.601 39.654 38.000 0.089 0.000 1.414 176 I HN 0.560 nan 8.210 nan 0.000 0.566 177 T N 0.192 114.742 114.554 -0.007 0.000 2.940 177 T HA 0.349 4.628 4.350 -0.118 0.000 0.288 177 T C 0.504 175.239 174.700 0.058 0.000 1.045 177 T CA -0.626 61.477 62.100 0.005 0.000 1.018 177 T CB 1.573 70.424 68.868 -0.029 0.000 1.151 177 T HN 0.630 nan 8.240 nan 0.000 0.529 178 D N 0.543 120.968 120.400 0.042 0.000 2.309 178 D HA -0.049 4.520 4.640 -0.118 0.000 0.212 178 D C 1.223 177.576 176.300 0.089 0.000 0.968 178 D CA 0.695 54.734 54.000 0.065 0.000 0.882 178 D CB -0.140 40.671 40.800 0.020 0.000 0.918 178 D HN 0.477 nan 8.370 nan 0.000 0.503 179 N N -0.127 118.610 118.700 0.062 0.000 2.461 179 N HA 0.032 4.701 4.740 -0.118 0.000 0.188 179 N C 0.248 175.879 175.510 0.202 0.000 1.134 179 N CA 0.308 53.408 53.050 0.084 0.000 0.878 179 N CB 0.378 38.861 38.487 -0.006 0.000 0.972 179 N HN 0.306 nan 8.380 nan 0.000 0.456 180 M N -0.011 119.729 119.600 0.234 0.000 2.591 180 M HA 0.450 4.859 4.480 -0.118 0.000 0.306 180 M C -0.896 175.627 176.300 0.372 0.000 1.190 180 M CA -1.053 54.401 55.300 0.257 0.000 0.889 180 M CB 2.394 35.138 32.600 0.241 0.000 1.728 180 M HN -0.069 nan 8.290 nan 0.000 0.458 181 F N -1.015 119.056 119.950 0.202 0.000 2.664 181 F HA 0.929 5.385 4.527 -0.118 0.000 0.329 181 F C -1.398 174.390 175.800 -0.020 0.000 1.090 181 F CA -1.251 56.785 58.000 0.060 0.000 0.978 181 F CB 0.966 39.920 39.000 -0.077 0.000 1.378 181 F HN 0.501 nan 8.300 nan 0.000 0.495 182 c N 1.600 120.198 118.600 -0.003 0.000 2.493 182 c HA 0.980 5.479 4.570 -0.118 0.000 0.326 182 c C -0.175 173.859 174.090 -0.092 0.000 1.200 182 c CA -0.250 55.909 56.329 -0.283 0.000 1.739 182 c CB 0.749 42.926 42.510 -0.554 0.000 2.300 182 c HN 1.095 nan 8.230 nan 0.000 0.500 183 A N 1.552 124.351 122.820 -0.036 0.000 2.520 183 A HA 0.761 5.011 4.320 -0.118 0.000 0.298 183 A C -1.561 176.105 177.584 0.138 0.000 1.051 183 A CA -0.431 51.592 52.037 -0.024 0.000 0.690 183 A CB 0.564 19.460 19.000 -0.172 0.000 1.281 183 A HN 0.748 nan 8.150 nan 0.000 0.402 184 Y N 1.010 121.452 120.300 0.236 0.000 2.314 184 Y HA 0.295 4.776 4.550 -0.115 0.000 0.334 184 Y C 1.499 177.538 175.900 0.231 0.000 1.266 184 Y CA 0.030 58.249 58.100 0.197 0.000 1.391 184 Y CB 0.869 39.399 38.460 0.117 0.000 1.306 184 Y HN 0.775 nan 8.280 nan 0.000 0.558 185 K N 1.064 121.691 120.400 0.379 0.000 2.209 185 K HA -0.092 4.158 4.320 -0.118 0.000 0.204 185 K C 0.701 177.380 176.600 0.132 0.000 1.048 185 K CA 0.744 57.191 56.287 0.266 0.000 0.940 185 K CB -0.188 32.444 32.500 0.220 0.000 0.729 185 K HN 0.554 nan 8.250 nan 0.000 0.451 186 K N -0.451 119.489 120.400 -0.766 0.000 2.686 186 K HA -0.282 3.967 4.320 -0.118 0.000 0.118 186 K C 0.766 177.168 176.600 -0.330 0.000 1.035 186 K CA 1.683 57.568 56.287 -0.670 0.000 0.853 186 K CB -0.151 31.753 32.500 -0.992 0.000 0.406 186 K HN -0.044 nan 8.250 nan 0.000 1.072 187 R N -0.700 119.692 120.500 -0.180 0.000 2.494 187 R HA 0.172 4.441 4.340 -0.118 0.000 0.400 187 R C -0.459 175.882 176.300 0.069 0.000 0.856 187 R CA 0.557 56.659 56.100 0.002 0.000 1.112 187 R CB 0.533 30.826 30.300 -0.012 0.000 1.697 187 R HN 0.621 nan 8.270 nan 0.000 0.544 188 G N -0.197 108.667 108.800 0.108 0.000 2.527 188 G HA2 0.402 4.291 3.960 -0.118 0.000 0.248 188 G HA3 0.402 4.291 3.960 -0.118 0.000 0.248 188 G C -0.894 174.130 174.900 0.207 0.000 1.231 188 G CA 0.223 45.412 45.100 0.150 0.000 0.838 188 G HN 0.201 nan 8.290 nan 0.000 0.570 189 D N -1.087 119.408 120.400 0.158 0.000 2.648 189 D HA 0.509 5.078 4.640 -0.118 0.000 0.244 189 D C -0.284 176.100 176.300 0.141 0.000 1.244 189 D CA -0.124 53.976 54.000 0.167 0.000 0.772 189 D CB 1.717 42.599 40.800 0.136 0.000 1.379 189 D HN 0.639 nan 8.370 nan 0.000 0.428 190 A N 0.656 123.577 122.820 0.169 0.000 2.340 190 A HA 0.599 4.849 4.320 -0.118 0.000 0.268 190 A C 0.146 177.777 177.584 0.078 0.000 1.100 190 A CA -0.200 51.919 52.037 0.137 0.000 0.803 190 A CB 0.275 19.392 19.000 0.194 0.000 1.043 190 A HN 0.622 nan 8.150 nan 0.000 0.488 191 c N -0.217 118.414 118.600 0.051 0.000 2.803 191 c HA 0.455 4.954 4.570 -0.118 0.000 0.389 191 c C 2.035 176.113 174.090 -0.019 0.000 1.433 191 c CA -0.217 56.121 56.329 0.015 0.000 1.714 191 c CB 1.190 43.712 42.510 0.019 0.000 2.106 191 c HN 1.122 nan 8.230 nan 0.000 0.480 192 E N 0.584 120.749 120.200 -0.059 0.000 2.070 192 E HA -0.179 4.100 4.350 -0.118 0.000 0.197 192 E C 1.923 178.481 176.600 -0.069 0.000 1.004 192 E CA 1.892 58.224 56.400 -0.114 0.000 0.805 192 E CB -0.449 29.161 29.700 -0.149 0.000 0.744 192 E HN 0.902 nan 8.360 nan 0.000 0.451 193 G N 0.151 108.932 108.800 -0.033 0.000 2.498 193 G HA2 -0.220 3.670 3.960 -0.118 0.000 0.219 193 G HA3 -0.220 3.670 3.960 -0.118 0.000 0.219 193 G C 0.990 175.902 174.900 0.021 0.000 1.119 193 G CA 0.924 46.015 45.100 -0.014 0.000 0.766 193 G HN 0.269 nan 8.290 nan 0.000 0.552 194 D N 0.464 120.886 120.400 0.037 0.000 2.333 194 D HA 0.056 4.625 4.640 -0.118 0.000 0.208 194 D C 1.245 177.582 176.300 0.063 0.000 0.984 194 D CA 0.118 54.160 54.000 0.069 0.000 0.873 194 D CB 0.062 40.909 40.800 0.079 0.000 0.935 194 D HN 0.099 nan 8.370 nan 0.000 0.521 195 S N -0.315 115.404 115.700 0.032 0.000 2.573 195 S HA 0.271 4.671 4.470 -0.118 0.000 0.297 195 S C 1.617 176.222 174.600 0.008 0.000 1.280 195 S CA 0.809 59.039 58.200 0.049 0.000 1.061 195 S CB 0.880 64.146 63.200 0.109 0.000 0.812 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 1.994 110.807 108.800 0.022 0.000 2.241 196 G HA2 -0.188 3.701 3.960 -0.118 0.000 0.244 196 G HA3 -0.188 3.701 3.960 -0.118 0.000 0.244 196 G C 0.429 175.385 174.900 0.094 0.000 0.998 196 G CA -0.037 45.069 45.100 0.010 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.519 197 G N 0.968 109.842 108.800 0.123 0.000 2.599 197 G HA2 0.596 4.485 3.960 -0.118 0.000 0.264 197 G HA3 0.596 4.485 3.960 -0.118 0.000 0.264 197 G C -2.004 173.033 174.900 0.230 0.000 1.200 197 G CA -0.251 44.952 45.100 0.171 0.000 0.896 197 G HN 0.359 nan 8.290 nan 0.000 0.536 198 P HA 0.269 nan 4.420 nan 0.000 0.282 198 P C -1.365 176.139 177.300 0.339 0.000 1.249 198 P CA -0.475 62.791 63.100 0.276 0.000 0.806 198 P CB 1.406 33.236 31.700 0.216 0.000 0.984 199 F N 4.397 124.479 119.950 0.220 0.000 2.361 199 F HA 0.377 4.839 4.527 -0.108 0.000 0.364 199 F C -0.411 175.486 175.800 0.163 0.000 1.117 199 F CA -0.630 57.472 58.000 0.169 0.000 1.071 199 F CB 0.739 39.784 39.000 0.075 0.000 1.188 199 F HN 0.149 nan 8.300 nan 0.000 0.464 200 V N 4.456 124.304 119.914 -0.110 0.000 2.769 200 V HA 0.714 4.763 4.120 -0.118 0.000 0.312 200 V C -0.640 175.477 176.094 0.038 0.000 1.058 200 V CA -0.877 61.458 62.300 0.058 0.000 0.952 200 V CB 1.995 33.907 31.823 0.148 0.000 1.019 200 V HN 0.850 nan 8.190 nan 0.000 0.445 201 M N 2.685 122.381 119.600 0.160 0.000 2.501 201 M HA 0.540 4.950 4.480 -0.118 0.000 0.293 201 M C -0.931 175.307 176.300 -0.104 0.000 1.192 201 M CA -0.586 54.731 55.300 0.028 0.000 0.886 201 M CB 2.810 35.406 32.600 -0.007 0.000 1.710 201 M HN 0.819 nan 8.290 nan 0.000 0.457 202 K N 1.003 121.104 120.400 -0.498 0.000 2.240 202 K HA 0.438 4.687 4.320 -0.118 0.000 0.271 202 K C 0.028 176.395 176.600 -0.387 0.000 1.018 202 K CA -0.230 55.544 56.287 -0.855 0.000 0.874 202 K CB 1.736 33.323 32.500 -1.523 0.000 1.098 202 K HN 0.715 nan 8.250 nan 0.000 0.458 203 S N 3.508 119.093 115.700 -0.192 0.000 2.215 203 S HA -0.120 4.279 4.470 -0.118 0.000 0.153 203 S C 0.738 175.250 174.600 -0.147 0.000 1.352 203 S CA 1.054 59.187 58.200 -0.111 0.000 2.310 203 S CB -0.458 62.753 63.200 0.018 0.000 0.348 203 S HN 1.045 nan 8.310 nan 0.000 0.354 204 N N 0.784 119.476 118.700 -0.012 0.000 2.371 204 N HA -0.399 4.271 4.740 -0.118 0.000 0.235 204 N C 0.261 175.766 175.510 -0.009 0.000 1.326 204 N CA 1.320 54.375 53.050 0.008 0.000 0.785 204 N CB -1.370 37.146 38.487 0.049 0.000 1.235 204 N HN 0.666 nan 8.380 nan 0.000 0.598 205 N N -1.130 117.538 118.700 -0.052 0.000 2.878 205 N HA -0.169 4.500 4.740 -0.118 0.000 0.247 205 N C -0.982 174.454 175.510 -0.124 0.000 1.021 205 N CA 1.386 54.380 53.050 -0.093 0.000 0.873 205 N CB -0.716 37.744 38.487 -0.045 0.000 1.128 205 N HN 0.603 nan 8.380 nan 0.000 0.571 206 R N -0.840 119.596 120.500 -0.106 0.000 2.540 206 R HA 0.401 4.670 4.340 -0.118 0.000 0.287 206 R C -0.528 175.597 176.300 -0.291 0.000 0.980 206 R CA -0.545 55.463 56.100 -0.153 0.000 0.966 206 R CB 0.626 30.799 30.300 -0.212 0.000 1.106 206 R HN 0.096 nan 8.270 nan 0.000 0.480 207 W N 1.827 122.987 121.300 -0.234 0.000 2.316 207 W HA 0.273 4.860 4.660 -0.121 0.000 0.311 207 W C -0.487 175.693 176.519 -0.566 0.000 1.217 207 W CA 0.029 57.204 57.345 -0.283 0.000 1.199 207 W CB 0.539 29.808 29.460 -0.319 0.000 1.202 207 W HN 0.402 nan 8.180 nan 0.000 0.528 208 Y N 1.292 121.580 120.300 -0.020 0.000 2.409 208 Y HA 0.207 4.685 4.550 -0.120 0.000 0.343 208 Y C 0.199 176.080 175.900 -0.032 0.000 0.973 208 Y CA -1.327 56.741 58.100 -0.053 0.000 1.064 208 Y CB 1.821 40.263 38.460 -0.030 0.000 1.207 208 Y HN 0.303 nan 8.280 nan 0.000 0.452 209 Q N 3.561 123.416 119.800 0.092 0.000 2.389 209 Q HA 0.171 4.440 4.340 -0.118 0.000 0.244 209 Q C 0.074 176.223 176.000 0.248 0.000 1.056 209 Q CA -0.314 55.566 55.803 0.129 0.000 0.908 209 Q CB 0.540 29.322 28.738 0.074 0.000 1.273 209 Q HN 0.761 nan 8.270 nan 0.000 0.471 210 M N 1.815 121.603 119.600 0.313 0.000 2.435 210 M HA 0.249 4.659 4.480 -0.118 0.000 0.265 210 M C 0.760 177.335 176.300 0.457 0.000 1.104 210 M CA 0.531 56.024 55.300 0.322 0.000 1.140 210 M CB 0.011 32.762 32.600 0.252 0.000 1.372 210 M HN 0.537 nan 8.290 nan 0.000 0.456 211 G N 0.243 109.379 108.800 0.559 0.000 2.619 211 G HA2 0.718 4.607 3.960 -0.118 0.000 0.296 211 G HA3 0.718 4.607 3.960 -0.118 0.000 0.296 211 G C -1.399 173.748 174.900 0.411 0.000 1.334 211 G CA -0.577 44.818 45.100 0.492 0.000 0.934 211 G HN 0.128 nan 8.290 nan 0.000 0.476 212 I N 0.824 121.582 120.570 0.312 0.000 2.433 212 I HA 0.248 4.347 4.170 -0.118 0.000 0.292 212 I C 0.097 176.335 176.117 0.202 0.000 1.001 212 I CA -1.036 60.421 61.300 0.263 0.000 1.119 212 I CB 2.268 40.379 38.000 0.185 0.000 1.289 212 I HN 0.106 nan 8.210 nan 0.000 0.438 213 V N 5.501 125.532 119.914 0.195 0.000 2.509 213 V HA -0.019 4.030 4.120 -0.118 0.000 0.297 213 V C 0.720 176.795 176.094 -0.032 0.000 1.014 213 V CA 0.566 62.824 62.300 -0.069 0.000 1.127 213 V CB 0.594 32.456 31.823 0.065 0.000 0.925 213 V HN 0.908 nan 8.190 nan 0.000 0.480 214 S N 5.151 120.773 115.700 -0.131 0.000 2.397 214 S HA 0.306 4.705 4.470 -0.118 0.000 0.261 214 S C -0.160 174.535 174.600 0.158 0.000 1.151 214 S CA -0.707 57.573 58.200 0.133 0.000 1.022 214 S CB 0.553 63.805 63.200 0.086 0.000 1.187 214 S HN 0.786 nan 8.310 nan 0.000 0.473 215 W N 1.752 122.944 121.300 -0.181 0.000 2.223 215 W HA 0.456 5.045 4.660 -0.118 0.000 0.334 215 W C -0.078 176.372 176.519 -0.115 0.000 1.334 215 W CA 0.375 57.523 57.345 -0.329 0.000 1.246 215 W CB -0.147 29.110 29.460 -0.338 0.000 1.184 215 W HN 0.665 nan 8.180 nan 0.000 0.563 216 G N 4.168 112.684 108.800 -0.472 0.000 2.706 216 G HA2 0.452 4.341 3.960 -0.118 0.000 0.297 216 G HA3 0.452 4.341 3.960 -0.118 0.000 0.297 216 G C -1.705 172.933 174.900 -0.437 0.000 1.403 216 G CA -0.654 44.285 45.100 -0.267 0.000 0.954 216 G HN 0.523 nan 8.290 nan 0.000 0.500 220 c N 0.933 119.532 118.600 -0.003 0.000 2.407 220 c HA 0.909 5.409 4.570 -0.118 0.000 0.328 220 c C 0.850 174.948 174.090 0.014 0.000 1.137 220 c CA -0.295 56.040 56.329 0.009 0.000 1.390 220 c CB -0.227 42.295 42.510 0.020 0.000 1.989 220 c HN 0.783 nan 8.230 nan 0.000 0.432 221 R N 1.425 121.936 120.500 0.019 0.000 1.629 221 R HA -0.018 4.252 4.340 -0.118 0.000 0.035 221 R C -0.826 175.473 176.300 -0.003 0.000 0.790 221 R CA 0.264 56.377 56.100 0.022 0.000 3.188 221 R CB -0.715 29.593 30.300 0.013 0.000 0.805 221 R HN 0.858 nan 8.270 nan 0.000 0.563 222 D N 1.637 122.028 120.400 -0.015 0.000 6.201 222 D HA -0.205 4.364 4.640 -0.118 0.000 0.184 222 D C 0.839 177.111 176.300 -0.047 0.000 1.039 222 D CA 1.980 55.965 54.000 -0.026 0.000 0.988 222 D CB -0.834 39.962 40.800 -0.006 0.000 1.295 222 D HN 0.570 nan 8.370 nan 0.000 0.734 223 G N 2.345 111.090 108.800 -0.092 0.000 2.205 223 G HA2 -0.348 3.541 3.960 -0.118 0.000 0.261 223 G HA3 -0.348 3.541 3.960 -0.118 0.000 0.261 223 G C 0.376 175.138 174.900 -0.230 0.000 0.980 223 G CA 0.935 45.961 45.100 -0.125 0.000 0.632 223 G HN 0.833 nan 8.290 nan 0.000 0.533 224 K N -0.946 119.325 120.400 -0.216 0.000 2.210 224 K HA 0.717 4.967 4.320 -0.118 0.000 0.236 224 K C -0.777 175.587 176.600 -0.394 0.000 1.016 224 K CA -0.829 55.343 56.287 -0.193 0.000 0.913 224 K CB 1.057 33.568 32.500 0.018 0.000 1.141 224 K HN 0.134 nan 8.250 nan 0.000 0.462 225 Y N -0.980 119.328 120.300 0.013 0.000 2.524 225 Y HA 0.362 4.840 4.550 -0.120 0.000 0.344 225 Y C 0.679 176.525 175.900 -0.089 0.000 1.012 225 Y CA -0.990 57.076 58.100 -0.056 0.000 1.068 225 Y CB 1.774 40.137 38.460 -0.161 0.000 1.249 225 Y HN 0.687 nan 8.280 nan 0.000 0.468 226 G N 1.317 110.182 108.800 0.108 0.000 2.483 226 G HA2 0.344 4.233 3.960 -0.118 0.000 0.248 226 G HA3 0.344 4.233 3.960 -0.118 0.000 0.248 226 G C -1.229 173.539 174.900 -0.221 0.000 1.248 226 G CA -0.093 45.003 45.100 -0.007 0.000 0.838 226 G HN 0.366 nan 8.290 nan 0.000 0.566 227 F N -0.022 119.777 119.950 -0.251 0.000 2.432 227 F HA 0.587 5.051 4.527 -0.105 0.000 0.329 227 F C -0.344 175.036 175.800 -0.700 0.000 1.076 227 F CA -0.212 57.622 58.000 -0.277 0.000 1.018 227 F CB 2.051 40.976 39.000 -0.126 0.000 1.201 227 F HN 0.324 nan 8.300 nan 0.000 0.489 228 Y N -0.122 119.973 120.300 -0.342 0.000 2.457 228 Y HA 0.336 4.813 4.550 -0.121 0.000 0.343 228 Y C -0.023 175.620 175.900 -0.428 0.000 0.994 228 Y CA -1.263 56.490 58.100 -0.578 0.000 1.031 228 Y CB 1.884 39.501 38.460 -1.405 0.000 1.246 228 Y HN 0.396 nan 8.280 nan 0.000 0.449 229 T N 3.037 117.577 114.554 -0.023 0.000 2.870 229 T HA -0.030 4.249 4.350 -0.118 0.000 0.300 229 T C -0.204 174.633 174.700 0.229 0.000 0.989 229 T CA -0.060 62.100 62.100 0.099 0.000 1.139 229 T CB -0.145 68.793 68.868 0.116 0.000 0.920 229 T HN 0.449 nan 8.240 nan 0.000 0.537 230 H N 4.508 123.713 119.070 0.224 0.000 3.157 230 H HA 0.158 4.640 4.556 -0.123 0.000 0.260 230 H C 0.985 176.483 175.328 0.282 0.000 1.232 230 H CA -0.547 55.727 56.048 0.376 0.000 1.488 230 H CB -0.052 29.905 29.762 0.326 0.000 1.548 230 H HN 0.384 nan 8.280 nan 0.000 0.487 231 V N 6.104 126.308 119.914 0.483 0.000 2.343 231 V HA -0.279 3.770 4.120 -0.118 0.000 0.247 231 V C 2.229 178.548 176.094 0.375 0.000 1.051 231 V CA 1.804 64.329 62.300 0.375 0.000 1.036 231 V CB -0.919 31.100 31.823 0.326 0.000 0.654 231 V HN 0.609 nan 8.190 nan 0.000 0.451 232 F N 1.512 121.681 119.950 0.366 0.000 2.095 232 F HA -0.213 4.245 4.527 -0.115 0.000 0.298 232 F C 2.552 178.451 175.800 0.165 0.000 1.104 232 F CA 1.819 59.974 58.000 0.259 0.000 1.232 232 F CB -0.343 38.813 39.000 0.260 0.000 0.987 232 F HN -0.016 nan 8.300 nan 0.000 0.475 233 R N -0.473 120.016 120.500 -0.017 0.000 2.152 233 R HA -0.113 4.156 4.340 -0.118 0.000 0.232 233 R C 1.294 177.497 176.300 -0.163 0.000 1.117 233 R CA 1.067 57.005 56.100 -0.271 0.000 0.981 233 R CB -0.354 29.748 30.300 -0.330 0.000 0.870 233 R HN 0.266 nan 8.270 nan 0.000 0.451 234 L N 0.350 121.566 121.223 -0.011 0.000 2.700 234 L HA 0.110 4.379 4.340 -0.118 0.000 0.234 234 L C 1.782 178.742 176.870 0.151 0.000 1.156 234 L CA 0.802 55.705 54.840 0.104 0.000 0.946 234 L CB -0.037 42.118 42.059 0.160 0.000 1.216 234 L HN -0.023 nan 8.230 nan 0.000 0.493 235 K N -0.129 120.260 120.400 -0.018 0.000 2.148 235 K HA -0.125 4.125 4.320 -0.118 0.000 0.204 235 K C 1.724 178.318 176.600 -0.010 0.000 1.050 235 K CA 0.866 57.150 56.287 -0.006 0.000 0.942 235 K CB 0.327 32.772 32.500 -0.092 0.000 0.724 235 K HN 0.034 nan 8.250 nan 0.000 0.446 236 K N -0.030 120.354 120.400 -0.027 0.000 2.155 236 K HA -0.159 4.091 4.320 -0.118 0.000 0.203 236 K C 1.608 178.228 176.600 0.034 0.000 1.052 236 K CA 1.006 57.285 56.287 -0.015 0.000 0.948 236 K CB -0.464 32.023 32.500 -0.021 0.000 0.728 236 K HN 0.356 nan 8.250 nan 0.000 0.448 237 W N 1.934 123.212 121.300 -0.036 0.000 2.355 237 W HA -0.118 4.513 4.660 -0.047 0.000 0.309 237 W C 1.733 178.210 176.519 -0.070 0.000 1.206 237 W CA 1.331 58.658 57.345 -0.029 0.000 1.284 237 W CB -0.347 29.153 29.460 0.067 0.000 1.145 237 W HN -0.087 nan 8.180 nan 0.000 0.502 238 I N 0.654 121.196 120.570 -0.047 0.000 2.151 238 I HA -0.420 3.680 4.170 -0.118 0.000 0.243 238 I C 2.545 178.389 176.117 -0.455 0.000 1.080 238 I CA 1.941 63.049 61.300 -0.321 0.000 1.339 238 I CB -0.872 37.102 38.000 -0.044 0.000 1.039 238 I HN 0.141 nan 8.210 nan 0.000 0.409 239 Q N 0.391 120.025 119.800 -0.277 0.000 2.119 239 Q HA -0.242 4.028 4.340 -0.118 0.000 0.201 239 Q C 2.257 178.068 176.000 -0.315 0.000 0.972 239 Q CA 1.330 56.973 55.803 -0.266 0.000 0.847 239 Q CB -0.163 28.486 28.738 -0.148 0.000 0.903 239 Q HN 0.418 nan 8.270 nan 0.000 0.433 240 K N 0.526 120.736 120.400 -0.317 0.000 2.009 240 K HA -0.175 4.074 4.320 -0.118 0.000 0.210 240 K C 2.022 178.388 176.600 -0.391 0.000 1.049 240 K CA 1.478 57.584 56.287 -0.302 0.000 0.929 240 K CB -0.051 32.298 32.500 -0.251 0.000 0.714 240 K HN 0.023 nan 8.250 nan 0.000 0.440 241 V N 1.679 121.229 119.914 -0.607 0.000 2.287 241 V HA -0.279 3.770 4.120 -0.118 0.000 0.248 241 V C 2.321 178.090 176.094 -0.542 0.000 1.053 241 V CA 1.904 63.844 62.300 -0.600 0.000 1.027 241 V CB -0.350 30.811 31.823 -1.103 0.000 0.646 241 V HN 0.339 nan 8.190 nan 0.000 0.447 242 I N 0.061 120.155 120.570 -0.794 0.000 2.179 242 I HA -0.219 3.880 4.170 -0.118 0.000 0.242 242 I C 2.252 178.174 176.117 -0.325 0.000 1.088 242 I CA 1.607 62.412 61.300 -0.826 0.000 1.357 242 I CB -0.531 36.880 38.000 -0.981 0.000 1.051 242 I HN 0.320 nan 8.210 nan 0.000 0.409 243 D N 0.193 120.420 120.400 -0.289 0.000 2.178 243 D HA -0.217 4.352 4.640 -0.118 0.000 0.202 243 D C 2.079 178.260 176.300 -0.198 0.000 0.974 243 D CA 1.104 54.992 54.000 -0.187 0.000 0.841 243 D CB -0.143 40.555 40.800 -0.170 0.000 0.953 243 D HN 0.429 nan 8.370 nan 0.000 0.478 244 Q N -1.393 118.221 119.800 -0.310 0.000 2.163 244 Q HA -0.002 4.267 4.340 -0.118 0.000 0.198 244 Q C 0.032 175.678 176.000 -0.591 0.000 0.954 244 Q CA 0.562 56.049 55.803 -0.526 0.000 0.851 244 Q CB 0.338 28.590 28.738 -0.811 0.000 0.928 244 Q HN 0.087 nan 8.270 nan 0.000 0.459 245 F N 0.000 119.931 119.950 -0.031 0.000 2.286 245 F HA 0.000 4.455 4.527 -0.120 0.000 0.279 245 F CA 0.000 58.079 58.000 0.131 0.000 1.383 245 F CB 0.000 39.098 39.000 0.163 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574