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 3jpw_1_A DATA FIRST_RESID 32 DATA SEQUENCE PPSIGIAVIL VGTSDEVAIK DAHEKDDFHH LSVVPRVELV AMNETDPKSI DATA SEQUENCE ITRIcDLMSD RKIQGVVFAD DTDQEAIAQI LDFISAQTLT PILGIHGGSS DATA SEQUENCE MIMADKDESS MFFQFGPSIE QQASVMLNIM EEYDWYIFSI VTTYFPGYQD DATA SEQUENCE FVNKIRSTIE NSFVGWELEE VLLLDMSLXX XXSKIQNQLK KLQSPIILLY DATA SEQUENCE CTKEEATYIF EVANSVGLTG YGYTWIVPSL VAGDTDTVPS EFPTGLISVS DATA SEQUENCE YDEWDYGLPA RVRDGIAIIT TAASDMLSEH SFIPEPKSSc YNTHEKRIYQ DATA SEQUENCE SNMLNRYLIN VTFEGRDLSF SEDGYQMHPK LVIILLNKER KWERVGKWKD DATA SEQUENCE KSLQMKYYVW PRM 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.320 177.300 0.033 0.000 1.155 32 P CA 0.000 63.120 63.100 0.033 0.000 0.800 32 P CB 0.000 31.722 31.700 0.036 0.000 0.726 33 P HA 0.595 nan 4.420 nan 0.000 0.287 33 P C -1.185 176.128 177.300 0.023 0.000 1.281 33 P CA -0.375 62.742 63.100 0.029 0.000 0.781 33 P CB 0.851 32.567 31.700 0.027 0.000 0.903 34 S N 2.536 118.246 115.700 0.016 0.000 2.543 34 S HA 0.590 5.060 4.470 0.000 0.000 0.271 34 S C -1.063 173.535 174.600 -0.004 0.000 1.148 34 S CA -0.904 57.301 58.200 0.008 0.000 0.914 34 S CB 1.131 64.340 63.200 0.015 0.000 1.096 34 S HN 0.443 nan 8.310 nan 0.000 0.471 35 I N 2.828 123.386 120.570 -0.021 0.000 2.404 35 I HA 0.670 4.840 4.170 0.000 0.000 0.293 35 I C 0.505 176.599 176.117 -0.038 0.000 0.992 35 I CA -0.596 60.684 61.300 -0.033 0.000 1.149 35 I CB 1.193 39.162 38.000 -0.052 0.000 1.315 35 I HN 0.994 nan 8.210 nan 0.000 0.446 36 G N 8.272 117.054 108.800 -0.031 0.000 2.349 36 G HA2 0.517 4.478 3.960 0.000 0.000 0.281 36 G HA3 0.517 4.478 3.960 0.000 0.000 0.281 36 G C -0.654 174.222 174.900 -0.040 0.000 1.182 36 G CA -0.353 44.728 45.100 -0.032 0.000 0.899 36 G HN 0.562 nan 8.290 nan 0.000 0.455 37 I N 1.430 121.972 120.570 -0.047 0.000 2.569 37 I HA 0.563 4.734 4.170 0.000 0.000 0.296 37 I C 0.258 176.354 176.117 -0.035 0.000 1.028 37 I CA -0.998 60.273 61.300 -0.048 0.000 1.082 37 I CB 2.372 40.327 38.000 -0.074 0.000 1.264 37 I HN 0.527 nan 8.210 nan 0.000 0.429 38 A N 5.701 128.509 122.820 -0.021 0.000 2.318 38 A HA 0.761 5.081 4.320 0.000 0.000 0.324 38 A C -0.818 176.764 177.584 -0.002 0.000 1.170 38 A CA -0.508 51.523 52.037 -0.010 0.000 0.810 38 A CB 1.303 20.304 19.000 0.003 0.000 1.198 38 A HN 0.436 nan 8.150 nan 0.000 0.484 39 V N 4.670 124.576 119.914 -0.014 0.000 2.334 39 V HA 0.318 4.438 4.120 0.000 0.000 0.281 39 V C -0.528 175.544 176.094 -0.037 0.000 1.016 39 V CA -0.351 61.934 62.300 -0.024 0.000 0.832 39 V CB 1.038 32.839 31.823 -0.037 0.000 0.999 39 V HN 0.687 nan 8.190 nan 0.000 0.439 40 I N 6.677 127.220 120.570 -0.045 0.000 2.328 40 I HA 0.453 4.623 4.170 0.000 0.000 0.287 40 I C -0.328 175.600 176.117 -0.314 0.000 1.012 40 I CA -0.294 60.946 61.300 -0.101 0.000 1.195 40 I CB 1.378 39.407 38.000 0.049 0.000 1.350 40 I HN 0.385 nan 8.210 nan 0.000 0.464 41 L N 6.566 127.642 121.223 -0.244 0.000 2.307 41 L HA 0.638 4.978 4.340 0.000 0.000 0.284 41 L C -0.311 176.408 176.870 -0.251 0.000 1.023 41 L CA -0.866 53.808 54.840 -0.277 0.000 0.810 41 L CB 2.158 44.120 42.059 -0.162 0.000 1.231 41 L HN 0.210 nan 8.230 nan 0.000 0.423 42 V N 2.037 121.775 119.914 -0.293 0.000 2.443 42 V HA 0.485 4.605 4.120 0.000 0.000 0.293 42 V C 0.688 176.725 176.094 -0.094 0.000 1.021 42 V CA -0.086 62.107 62.300 -0.177 0.000 0.848 42 V CB 1.399 33.115 31.823 -0.177 0.000 0.998 42 V HN 1.007 nan 8.190 nan 0.000 0.424 43 G N 3.878 112.645 108.800 -0.054 0.000 2.273 43 G HA2 -0.224 3.736 3.960 0.000 0.000 0.280 43 G HA3 -0.224 3.736 3.960 0.000 0.000 0.280 43 G C 0.248 175.130 174.900 -0.029 0.000 1.047 43 G CA 0.502 45.584 45.100 -0.030 0.000 0.869 43 G HN 1.150 nan 8.290 nan 0.000 0.502 44 T N -3.752 110.776 114.554 -0.043 0.000 2.799 44 T HA 0.777 5.127 4.350 0.000 0.000 0.286 44 T C 1.504 176.183 174.700 -0.036 0.000 0.973 44 T CA 0.566 62.643 62.100 -0.039 0.000 1.035 44 T CB 1.824 70.657 68.868 -0.059 0.000 0.932 44 T HN 1.050 nan 8.240 nan 0.000 0.469 45 S N 2.155 117.837 115.700 -0.031 0.000 2.395 45 S HA 0.089 4.559 4.470 0.000 0.000 0.225 45 S C 0.781 175.357 174.600 -0.040 0.000 1.027 45 S CA 0.280 58.461 58.200 -0.031 0.000 0.965 45 S CB -0.514 62.670 63.200 -0.027 0.000 0.812 45 S HN 0.827 nan 8.310 nan 0.000 0.482 46 D N 2.391 122.758 120.400 -0.054 0.000 2.488 46 D HA 0.304 4.944 4.640 0.000 0.000 0.238 46 D C -0.141 176.123 176.300 -0.060 0.000 1.138 46 D CA 0.485 54.445 54.000 -0.067 0.000 0.873 46 D CB 0.575 41.314 40.800 -0.101 0.000 1.183 46 D HN 0.220 nan 8.370 nan 0.000 0.458 47 E N 1.059 121.229 120.200 -0.050 0.000 2.158 47 E HA 0.409 4.760 4.350 0.000 0.000 0.271 47 E C -0.702 175.876 176.600 -0.038 0.000 0.911 47 E CA -0.806 55.570 56.400 -0.040 0.000 0.767 47 E CB 1.911 31.595 29.700 -0.027 0.000 1.120 47 E HN 0.047 nan 8.360 nan 0.000 0.405 48 V N 1.475 121.367 119.914 -0.037 0.000 2.555 48 V HA 0.744 4.864 4.120 0.000 0.000 0.302 48 V C -0.343 175.742 176.094 -0.015 0.000 1.038 48 V CA -0.847 61.436 62.300 -0.029 0.000 0.887 48 V CB 1.766 33.564 31.823 -0.041 0.000 0.991 48 V HN 0.739 nan 8.190 nan 0.000 0.434 49 A N 6.082 128.901 122.820 -0.002 0.000 2.335 49 A HA 0.914 5.234 4.320 0.000 0.000 0.304 49 A C -1.008 176.588 177.584 0.020 0.000 1.118 49 A CA -0.405 51.636 52.037 0.007 0.000 0.757 49 A CB 0.848 19.853 19.000 0.008 0.000 1.188 49 A HN 0.735 nan 8.150 nan 0.000 0.460 50 I N 1.747 122.331 120.570 0.022 0.000 2.689 50 I HA 0.304 4.475 4.170 0.000 0.000 0.299 50 I C 0.129 176.268 176.117 0.036 0.000 1.059 50 I CA -0.871 60.452 61.300 0.038 0.000 1.055 50 I CB 2.243 40.265 38.000 0.036 0.000 1.243 50 I HN 0.598 nan 8.210 nan 0.000 0.425 51 K N 2.879 123.309 120.400 0.050 0.000 2.561 51 K HA -0.038 4.282 4.320 0.000 0.000 0.280 51 K C -0.406 176.212 176.600 0.030 0.000 0.975 51 K CA 0.093 56.406 56.287 0.045 0.000 1.024 51 K CB 0.216 32.751 32.500 0.058 0.000 0.883 51 K HN 0.460 nan 8.250 nan 0.000 0.496 52 D N 1.086 121.504 120.400 0.031 0.000 2.488 52 D HA -0.034 4.606 4.640 0.000 0.000 0.238 52 D C 0.924 177.212 176.300 -0.020 0.000 1.138 52 D CA 0.223 54.230 54.000 0.011 0.000 0.873 52 D CB 1.182 42.028 40.800 0.077 0.000 1.183 52 D HN 0.566 nan 8.370 nan 0.000 0.458 53 A N 4.720 127.466 122.820 -0.122 0.000 1.969 53 A HA -0.199 4.122 4.320 0.000 0.000 0.218 53 A C 1.695 179.226 177.584 -0.089 0.000 1.169 53 A CA 1.072 53.035 52.037 -0.124 0.000 0.635 53 A CB -0.511 18.377 19.000 -0.186 0.000 0.810 53 A HN 0.687 nan 8.150 nan 0.000 0.445 54 H N -0.651 118.434 119.070 0.025 0.000 2.518 54 H HA -0.120 4.436 4.556 0.000 0.000 0.294 54 H C 1.831 177.174 175.328 0.025 0.000 1.083 54 H CA 1.627 57.688 56.048 0.023 0.000 1.264 54 H CB -0.084 29.689 29.762 0.019 0.000 1.370 54 H HN 0.555 nan 8.280 nan 0.000 0.560 55 E N 1.110 121.382 120.200 0.121 0.000 2.268 55 E HA -0.084 4.266 4.350 0.000 0.000 0.195 55 E C 1.329 177.972 176.600 0.073 0.000 0.995 55 E CA 1.429 57.880 56.400 0.086 0.000 0.836 55 E CB -0.150 29.590 29.700 0.066 0.000 0.763 55 E HN 0.492 nan 8.360 nan 0.000 0.491 56 K N 0.846 121.288 120.400 0.069 0.000 3.071 56 K HA -0.255 4.065 4.320 0.000 0.000 0.262 56 K C -0.366 176.272 176.600 0.064 0.000 0.977 56 K CA 1.466 57.790 56.287 0.062 0.000 0.721 56 K CB -2.912 29.625 32.500 0.061 0.000 1.293 56 K HN 0.417 nan 8.250 nan 0.000 0.475 57 D N 0.951 121.393 120.400 0.070 0.000 2.193 57 D HA 0.328 4.968 4.640 0.000 0.000 0.244 57 D C 0.307 176.669 176.300 0.103 0.000 1.064 57 D CA 0.242 54.287 54.000 0.075 0.000 0.845 57 D CB 1.003 41.841 40.800 0.063 0.000 1.148 57 D HN 0.547 nan 8.370 nan 0.000 0.464 58 D N 1.767 122.230 120.400 0.104 0.000 2.378 58 D HA -0.050 4.590 4.640 0.000 0.000 0.238 58 D C -0.789 175.620 176.300 0.181 0.000 1.180 58 D CA -0.154 53.931 54.000 0.142 0.000 0.895 58 D CB 0.672 41.554 40.800 0.137 0.000 1.192 58 D HN 0.268 nan 8.370 nan 0.000 0.438 59 F N 2.361 122.356 119.950 0.074 0.000 2.359 59 F HA 0.206 4.733 4.527 0.000 0.000 0.369 59 F C 0.314 176.244 175.800 0.217 0.000 1.084 59 F CA -0.578 57.507 58.000 0.140 0.000 1.096 59 F CB -0.158 38.902 39.000 0.101 0.000 1.335 59 F HN 0.556 nan 8.300 nan 0.000 0.457 60 H N 6.384 125.278 119.070 -0.293 0.000 2.862 60 H HA -0.229 4.327 4.556 0.000 0.000 0.290 60 H C 0.184 175.383 175.328 -0.215 0.000 1.211 60 H CA 1.098 56.930 56.048 -0.360 0.000 1.140 60 H CB -1.446 28.268 29.762 -0.080 0.000 1.341 60 H HN 0.957 nan 8.280 nan 0.000 0.392 61 H N -4.141 115.029 119.070 0.167 0.000 3.642 61 H HA -0.149 4.407 4.556 0.000 0.000 0.185 61 H C 0.871 176.282 175.328 0.138 0.000 0.992 61 H CA 1.062 57.181 56.048 0.117 0.000 1.216 61 H CB -1.496 28.310 29.762 0.074 0.000 1.055 61 H HN 0.403 nan 8.280 nan 0.000 0.351 62 L N 1.887 123.274 121.223 0.274 0.000 2.514 62 L HA -0.002 4.338 4.340 0.000 0.000 0.280 62 L C 1.870 178.827 176.870 0.144 0.000 1.223 62 L CA 0.934 55.895 54.840 0.202 0.000 0.864 62 L CB 0.440 42.625 42.059 0.210 0.000 1.118 62 L HN 0.286 nan 8.230 nan 0.000 0.494 63 S N 0.831 116.586 115.700 0.092 0.000 2.515 63 S HA 0.026 4.496 4.470 0.000 0.000 0.231 63 S C 0.471 175.100 174.600 0.048 0.000 0.987 63 S CA -0.271 57.968 58.200 0.065 0.000 0.936 63 S CB -0.189 63.035 63.200 0.039 0.000 0.766 63 S HN 0.333 nan 8.310 nan 0.000 0.528 64 V N 1.905 121.842 119.914 0.038 0.000 2.472 64 V HA 0.446 4.566 4.120 0.000 0.000 0.290 64 V C -0.150 175.965 176.094 0.035 0.000 1.037 64 V CA -0.883 61.428 62.300 0.018 0.000 0.908 64 V CB 1.642 33.452 31.823 -0.020 0.000 0.985 64 V HN 0.204 nan 8.190 nan 0.000 0.454 65 V N 6.780 126.714 119.914 0.032 0.000 2.318 65 V HA 0.308 4.428 4.120 0.000 0.000 0.271 65 V C -2.271 173.832 176.094 0.015 0.000 1.030 65 V CA -1.848 60.480 62.300 0.048 0.000 0.844 65 V CB 1.382 33.238 31.823 0.055 0.000 1.015 65 V HN 0.776 nan 8.190 nan 0.000 0.460 66 P HA 0.218 nan 4.420 nan 0.000 0.268 66 P C -0.435 176.854 177.300 -0.019 0.000 1.204 66 P CA -0.060 63.012 63.100 -0.047 0.000 0.768 66 P CB 0.389 32.026 31.700 -0.104 0.000 0.842 67 R N 2.215 122.695 120.500 -0.034 0.000 2.575 67 R HA 0.304 4.644 4.340 0.000 0.000 0.281 67 R C -0.833 175.437 176.300 -0.049 0.000 1.272 67 R CA -0.755 55.322 56.100 -0.038 0.000 1.417 67 R CB 0.466 30.745 30.300 -0.035 0.000 1.121 67 R HN 0.270 nan 8.270 nan 0.000 0.583 68 V N 2.139 122.027 119.914 -0.044 0.000 2.439 68 V HA 0.148 4.268 4.120 0.000 0.000 0.271 68 V C 0.810 176.874 176.094 -0.050 0.000 1.040 68 V CA -0.055 62.220 62.300 -0.042 0.000 1.002 68 V CB 0.775 32.584 31.823 -0.022 0.000 1.000 68 V HN 0.714 nan 8.190 nan 0.000 0.477 69 E N 5.931 126.104 120.200 -0.044 0.000 2.055 69 E HA 0.481 4.831 4.350 0.000 0.000 0.274 69 E C -0.530 176.053 176.600 -0.029 0.000 0.949 69 E CA -0.797 55.579 56.400 -0.040 0.000 0.775 69 E CB 1.311 30.991 29.700 -0.032 0.000 1.097 69 E HN 0.552 nan 8.360 nan 0.000 0.404 70 L N 3.149 124.356 121.223 -0.028 0.000 2.410 70 L HA 0.431 4.771 4.340 0.000 0.000 0.273 70 L C -0.450 176.406 176.870 -0.023 0.000 1.152 70 L CA -0.411 54.414 54.840 -0.026 0.000 0.855 70 L CB 1.039 43.085 42.059 -0.022 0.000 1.129 70 L HN 0.422 nan 8.230 nan 0.000 0.463 71 V N 5.038 124.936 119.914 -0.027 0.000 2.525 71 V HA 0.688 4.808 4.120 0.000 0.000 0.299 71 V C 0.024 176.096 176.094 -0.038 0.000 1.034 71 V CA -0.791 61.496 62.300 -0.022 0.000 0.863 71 V CB 1.563 33.382 31.823 -0.007 0.000 0.999 71 V HN 0.953 nan 8.190 nan 0.000 0.423 72 A N 6.369 129.170 122.820 -0.033 0.000 2.317 72 A HA 0.924 5.244 4.320 0.000 0.000 0.327 72 A C -0.515 177.050 177.584 -0.032 0.000 1.178 72 A CA -0.580 51.431 52.037 -0.044 0.000 0.817 72 A CB 1.123 20.100 19.000 -0.037 0.000 1.189 72 A HN 0.797 nan 8.150 nan 0.000 0.489 73 M N 2.618 122.193 119.600 -0.042 0.000 2.125 73 M HA 0.179 4.659 4.480 0.000 0.000 0.321 73 M C 0.650 176.939 176.300 -0.017 0.000 0.983 73 M CA -0.565 54.723 55.300 -0.020 0.000 0.934 73 M CB 1.769 34.364 32.600 -0.008 0.000 1.542 73 M HN 0.960 nan 8.290 nan 0.000 0.424 74 N N 1.563 120.259 118.700 -0.007 0.000 2.058 74 N HA -0.075 4.665 4.740 0.000 0.000 0.191 74 N C 0.094 175.604 175.510 0.001 0.000 1.037 74 N CA 1.397 54.445 53.050 -0.005 0.000 0.848 74 N CB 0.414 38.900 38.487 -0.002 0.000 1.021 74 N HN 0.507 nan 8.380 nan 0.000 0.422 75 E N -0.764 119.441 120.200 0.008 0.000 2.383 75 E HA 0.053 4.403 4.350 0.000 0.000 0.264 75 E C 0.318 176.932 176.600 0.023 0.000 1.050 75 E CA 0.390 56.799 56.400 0.015 0.000 0.896 75 E CB 1.111 30.823 29.700 0.019 0.000 0.982 75 E HN 0.451 nan 8.360 nan 0.000 0.424 76 T N -2.056 112.513 114.554 0.025 0.000 3.209 76 T HA 0.057 4.407 4.350 0.000 0.000 0.295 76 T C -0.069 174.658 174.700 0.044 0.000 0.977 76 T CA -0.658 61.464 62.100 0.037 0.000 0.922 76 T CB 0.036 68.919 68.868 0.025 0.000 1.152 76 T HN 0.376 nan 8.240 nan 0.000 0.527 77 D N 1.284 121.705 120.400 0.036 0.000 2.253 77 D HA 0.272 4.912 4.640 0.000 0.000 0.249 77 D C -1.967 174.355 176.300 0.037 0.000 1.049 77 D CA -1.868 52.151 54.000 0.031 0.000 0.929 77 D CB 1.764 42.575 40.800 0.018 0.000 1.176 77 D HN -0.108 nan 8.370 nan 0.000 0.437 78 P HA -0.218 nan 4.420 nan 0.000 0.216 78 P C 1.449 178.759 177.300 0.016 0.000 1.157 78 P CA 1.899 65.008 63.100 0.014 0.000 0.880 78 P CB 0.131 31.830 31.700 -0.002 0.000 0.791 79 K N -0.544 119.866 120.400 0.016 0.000 2.063 79 K HA -0.117 4.203 4.320 0.000 0.000 0.208 79 K C 2.127 178.747 176.600 0.033 0.000 1.048 79 K CA 1.795 58.095 56.287 0.022 0.000 0.928 79 K CB -0.435 32.073 32.500 0.013 0.000 0.713 79 K HN -0.033 nan 8.250 nan 0.000 0.442 80 S N 0.775 116.495 115.700 0.033 0.000 2.382 80 S HA -0.077 4.393 4.470 0.000 0.000 0.228 80 S C 1.814 176.446 174.600 0.053 0.000 1.027 80 S CA 1.227 59.451 58.200 0.039 0.000 0.991 80 S CB -0.193 63.029 63.200 0.036 0.000 0.823 80 S HN 0.282 nan 8.310 nan 0.000 0.469 81 I N 0.794 121.401 120.570 0.061 0.000 2.202 81 I HA -0.127 4.043 4.170 0.000 0.000 0.242 81 I C 2.234 178.379 176.117 0.046 0.000 1.091 81 I CA 1.013 62.362 61.300 0.081 0.000 1.368 81 I CB -0.253 37.809 38.000 0.104 0.000 1.058 81 I HN 0.247 nan 8.210 nan 0.000 0.410 82 I N 0.517 121.106 120.570 0.031 0.000 2.179 82 I HA -0.307 3.863 4.170 0.000 0.000 0.242 82 I C 2.503 178.660 176.117 0.068 0.000 1.088 82 I CA 1.630 62.953 61.300 0.038 0.000 1.357 82 I CB -0.084 37.964 38.000 0.079 0.000 1.051 82 I HN 0.205 nan 8.210 nan 0.000 0.409 83 T N 0.445 115.047 114.554 0.080 0.000 2.665 83 T HA -0.279 4.071 4.350 0.000 0.000 0.268 83 T C 1.950 176.688 174.700 0.063 0.000 1.035 83 T CA 1.915 64.065 62.100 0.083 0.000 1.151 83 T CB -0.324 68.581 68.868 0.062 0.000 0.862 83 T HN 0.265 nan 8.240 nan 0.000 0.438 84 R N 0.811 121.343 120.500 0.053 0.000 2.066 84 R HA 0.129 4.469 4.340 0.000 0.000 0.232 84 R C 2.287 178.611 176.300 0.039 0.000 1.131 84 R CA 1.288 57.417 56.100 0.047 0.000 0.955 84 R CB -0.749 29.583 30.300 0.054 0.000 0.851 84 R HN 0.424 nan 8.270 nan 0.000 0.432 85 I N -0.376 120.216 120.570 0.036 0.000 2.226 85 I HA -0.351 3.819 4.170 0.000 0.000 0.245 85 I C 2.201 178.306 176.117 -0.019 0.000 1.100 85 I CA 1.108 62.414 61.300 0.011 0.000 1.374 85 I CB -0.225 37.767 38.000 -0.013 0.000 1.057 85 I HN 0.273 nan 8.210 nan 0.000 0.413 86 c N 0.443 119.030 118.600 -0.020 0.000 2.453 86 c HA -0.155 4.415 4.570 0.000 0.000 0.277 86 c C 2.489 176.583 174.090 0.007 0.000 1.262 86 c CA 0.671 56.977 56.329 -0.039 0.000 1.718 86 c CB -0.949 41.547 42.510 -0.023 0.000 2.031 86 c HN 0.508 nan 8.230 nan 0.000 0.480 87 D N 0.610 121.033 120.400 0.039 0.000 2.149 87 D HA -0.149 4.491 4.640 0.000 0.000 0.194 87 D C 1.847 178.158 176.300 0.019 0.000 1.001 87 D CA 1.111 55.133 54.000 0.037 0.000 0.849 87 D CB -0.505 40.318 40.800 0.039 0.000 0.939 87 D HN 0.371 nan 8.370 nan 0.000 0.449 88 L N -0.026 121.204 121.223 0.012 0.000 2.141 88 L HA -0.048 4.292 4.340 0.000 0.000 0.209 88 L C 2.179 179.045 176.870 -0.006 0.000 1.094 88 L CA 1.292 56.135 54.840 0.005 0.000 0.763 88 L CB -0.213 41.851 42.059 0.008 0.000 0.908 88 L HN -0.011 nan 8.230 nan 0.000 0.437 89 M N -1.837 117.752 119.600 -0.019 0.000 2.288 89 M HA -0.109 4.371 4.480 0.000 0.000 0.266 89 M C 2.462 178.749 176.300 -0.021 0.000 1.072 89 M CA 1.399 56.680 55.300 -0.031 0.000 1.132 89 M CB -0.459 32.104 32.600 -0.062 0.000 1.386 89 M HN 0.450 nan 8.290 nan 0.000 0.432 90 S N 0.958 116.651 115.700 -0.011 0.000 2.356 90 S HA -0.179 4.291 4.470 0.000 0.000 0.223 90 S C 1.425 176.029 174.600 0.006 0.000 1.032 90 S CA 1.856 60.058 58.200 0.003 0.000 1.005 90 S CB -0.240 62.973 63.200 0.022 0.000 0.867 90 S HN 0.388 nan 8.310 nan 0.000 0.449 91 D N 0.866 121.271 120.400 0.008 0.000 2.194 91 D HA 0.129 4.769 4.640 0.000 0.000 0.204 91 D C 0.919 177.223 176.300 0.007 0.000 0.964 91 D CA 0.829 54.835 54.000 0.010 0.000 0.846 91 D CB 0.048 40.856 40.800 0.012 0.000 0.962 91 D HN 0.492 nan 8.370 nan 0.000 0.490 92 R N -0.553 119.948 120.500 0.002 0.000 2.867 92 R HA 0.623 4.963 4.340 0.000 0.000 0.268 92 R C -0.064 176.233 176.300 -0.004 0.000 1.014 92 R CA -0.736 55.364 56.100 0.001 0.000 0.946 92 R CB 1.133 31.433 30.300 -0.000 0.000 1.208 92 R HN -0.247 nan 8.270 nan 0.000 0.477 93 K N 2.054 122.452 120.400 -0.004 0.000 2.150 93 K HA 0.305 4.625 4.320 0.000 0.000 0.261 93 K C -0.130 176.463 176.600 -0.012 0.000 1.127 93 K CA 0.069 56.353 56.287 -0.006 0.000 0.989 93 K CB -0.666 31.834 32.500 -0.000 0.000 1.475 93 K HN 0.450 nan 8.250 nan 0.000 0.391 94 I N 1.541 122.100 120.570 -0.018 0.000 2.377 94 I HA 0.230 4.400 4.170 0.000 0.000 0.293 94 I C 0.743 176.844 176.117 -0.026 0.000 0.987 94 I CA -0.480 60.806 61.300 -0.023 0.000 1.185 94 I CB 2.310 40.296 38.000 -0.023 0.000 1.341 94 I HN 0.658 nan 8.210 nan 0.000 0.455 95 Q N 4.554 124.337 119.800 -0.027 0.000 2.112 95 Q HA 0.421 4.762 4.340 0.000 0.000 0.222 95 Q C 0.072 176.054 176.000 -0.028 0.000 0.798 95 Q CA -0.459 55.327 55.803 -0.028 0.000 1.060 95 Q CB 1.854 30.576 28.738 -0.026 0.000 1.184 95 Q HN 0.866 nan 8.270 nan 0.000 0.475 96 G N -0.011 108.774 108.800 -0.025 0.000 2.473 96 G HA2 0.428 4.388 3.960 0.000 0.000 0.298 96 G HA3 0.428 4.388 3.960 0.000 0.000 0.298 96 G C -1.823 173.073 174.900 -0.007 0.000 1.575 96 G CA -0.404 44.687 45.100 -0.016 0.000 0.846 96 G HN -0.057 nan 8.290 nan 0.000 0.585 97 V N 1.023 120.947 119.914 0.017 0.000 2.569 97 V HA 0.575 4.695 4.120 0.000 0.000 0.301 97 V C -0.237 175.901 176.094 0.073 0.000 1.044 97 V CA -0.731 61.592 62.300 0.039 0.000 0.874 97 V CB 1.849 33.695 31.823 0.039 0.000 1.002 97 V HN 0.783 nan 8.190 nan 0.000 0.424 98 V N 5.530 125.481 119.914 0.062 0.000 2.370 98 V HA 0.533 4.653 4.120 0.000 0.000 0.283 98 V C -0.639 175.523 176.094 0.113 0.000 1.023 98 V CA -0.477 61.859 62.300 0.061 0.000 0.857 98 V CB 1.341 33.160 31.823 -0.007 0.000 0.985 98 V HN 0.711 nan 8.190 nan 0.000 0.443 99 F N 3.924 123.854 119.950 -0.032 0.000 2.529 99 F HA 0.841 5.368 4.527 0.000 0.000 0.320 99 F C -0.044 175.742 175.800 -0.023 0.000 1.118 99 F CA -0.400 57.589 58.000 -0.017 0.000 0.915 99 F CB 1.592 40.597 39.000 0.009 0.000 1.161 99 F HN 0.602 nan 8.300 nan 0.000 0.445 100 A N 5.270 127.738 122.820 -0.587 0.000 2.414 100 A HA 0.676 4.996 4.320 0.000 0.000 0.306 100 A C -1.713 175.566 177.584 -0.509 0.000 1.054 100 A CA -0.494 51.346 52.037 -0.328 0.000 0.724 100 A CB 1.366 20.264 19.000 -0.170 0.000 1.267 100 A HN 0.789 nan 8.150 nan 0.000 0.418 101 D N 0.291 120.600 120.400 -0.152 0.000 2.596 101 D HA 0.373 5.013 4.640 0.000 0.000 0.234 101 D C -1.553 174.741 176.300 -0.010 0.000 1.181 101 D CA -0.396 53.547 54.000 -0.095 0.000 0.856 101 D CB 1.934 42.757 40.800 0.038 0.000 1.498 101 D HN 0.172 nan 8.370 nan 0.000 0.446 102 D N 0.637 121.039 120.400 0.003 0.000 2.894 102 D HA 0.201 4.841 4.640 0.000 0.000 0.273 102 D C -0.170 176.129 176.300 -0.003 0.000 1.328 102 D CA 0.091 54.110 54.000 0.031 0.000 0.845 102 D CB 0.528 41.358 40.800 0.050 0.000 1.072 102 D HN 0.516 nan 8.370 nan 0.000 0.484 103 T N -3.632 110.907 114.554 -0.024 0.000 2.858 103 T HA 0.371 4.721 4.350 0.000 0.000 0.285 103 T C 0.054 174.747 174.700 -0.012 0.000 1.052 103 T CA -0.761 61.336 62.100 -0.005 0.000 1.009 103 T CB 2.107 70.985 68.868 0.017 0.000 1.241 103 T HN -0.254 nan 8.240 nan 0.000 0.542 104 D N 0.820 121.221 120.400 0.001 0.000 2.615 104 D HA 0.134 4.774 4.640 0.000 0.000 0.236 104 D C -0.165 176.140 176.300 0.008 0.000 1.233 104 D CA -0.036 53.965 54.000 0.002 0.000 0.829 104 D CB 0.451 41.254 40.800 0.005 0.000 1.024 104 D HN 0.528 nan 8.370 nan 0.000 0.490 105 Q N 1.680 121.494 119.800 0.024 0.000 2.673 105 Q HA 0.028 4.368 4.340 0.000 0.000 0.224 105 Q C 1.417 177.452 176.000 0.059 0.000 1.226 105 Q CA -0.266 55.559 55.803 0.036 0.000 1.019 105 Q CB 0.825 29.588 28.738 0.041 0.000 1.312 105 Q HN 0.214 nan 8.270 nan 0.000 0.566 106 E N 1.093 121.333 120.200 0.066 0.000 2.209 106 E HA -0.233 4.117 4.350 0.000 0.000 0.196 106 E C 1.270 177.944 176.600 0.122 0.000 0.993 106 E CA 1.306 57.780 56.400 0.123 0.000 0.819 106 E CB -0.084 29.721 29.700 0.175 0.000 0.745 106 E HN 0.537 nan 8.360 nan 0.000 0.477 107 A N 1.836 124.708 122.820 0.086 0.000 2.032 107 A HA -0.142 4.178 4.320 0.000 0.000 0.221 107 A C 2.348 179.935 177.584 0.005 0.000 1.165 107 A CA 1.392 53.459 52.037 0.050 0.000 0.645 107 A CB -0.809 18.211 19.000 0.032 0.000 0.807 107 A HN 0.313 nan 8.150 nan 0.000 0.453 108 I N -0.388 120.187 120.570 0.008 0.000 2.264 108 I HA -0.322 3.848 4.170 0.000 0.000 0.248 108 I C 2.898 178.926 176.117 -0.148 0.000 1.111 108 I CA 1.056 62.320 61.300 -0.060 0.000 1.382 108 I CB -0.332 37.674 38.000 0.010 0.000 1.060 108 I HN 0.379 nan 8.210 nan 0.000 0.418 109 A N 0.110 122.910 122.820 -0.033 0.000 1.972 109 A HA -0.206 4.114 4.320 0.000 0.000 0.219 109 A C 2.286 179.762 177.584 -0.179 0.000 1.169 109 A CA 1.230 53.252 52.037 -0.024 0.000 0.635 109 A CB -0.351 18.801 19.000 0.254 0.000 0.810 109 A HN 0.388 nan 8.150 nan 0.000 0.446 110 Q N -0.476 119.270 119.800 -0.089 0.000 2.020 110 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 110 Q C 2.089 177.993 176.000 -0.160 0.000 0.982 110 Q CA 1.441 57.184 55.803 -0.100 0.000 0.838 110 Q CB -0.593 28.110 28.738 -0.058 0.000 0.899 110 Q HN 0.644 nan 8.270 nan 0.000 0.423 111 I N 0.976 121.447 120.570 -0.165 0.000 2.118 111 I HA -0.303 3.868 4.170 0.000 0.000 0.241 111 I C 2.378 178.335 176.117 -0.268 0.000 1.070 111 I CA 1.242 62.454 61.300 -0.146 0.000 1.327 111 I CB -0.539 37.378 38.000 -0.138 0.000 1.034 111 I HN 0.113 nan 8.210 nan 0.000 0.405 112 L N -0.429 120.475 121.223 -0.532 0.000 2.131 112 L HA -0.242 4.098 4.340 0.000 0.000 0.210 112 L C 2.137 178.490 176.870 -0.862 0.000 1.092 112 L CA 1.582 55.948 54.840 -0.790 0.000 0.759 112 L CB -0.749 40.628 42.059 -1.138 0.000 0.903 112 L HN 0.309 nan 8.230 nan 0.000 0.435 113 D N -0.090 119.798 120.400 -0.855 0.000 2.084 113 D HA -0.248 4.392 4.640 0.000 0.000 0.196 113 D C 2.001 178.190 176.300 -0.184 0.000 0.985 113 D CA 1.009 54.739 54.000 -0.449 0.000 0.826 113 D CB -0.062 40.635 40.800 -0.172 0.000 0.978 113 D HN 0.133 nan 8.370 nan 0.000 0.456 114 F N 1.232 121.027 119.950 -0.260 0.000 2.045 114 F HA -0.243 4.284 4.527 0.000 0.000 0.297 114 F C 2.049 177.725 175.800 -0.208 0.000 1.114 114 F CA 1.628 59.513 58.000 -0.192 0.000 1.207 114 F CB -0.717 38.186 39.000 -0.162 0.000 0.964 114 F HN 0.063 nan 8.300 nan 0.000 0.486 115 I N -0.756 119.594 120.570 -0.365 0.000 2.127 115 I HA -0.376 3.794 4.170 0.000 0.000 0.241 115 I C 2.774 178.665 176.117 -0.377 0.000 1.075 115 I CA 1.735 62.757 61.300 -0.464 0.000 1.334 115 I CB -0.966 36.843 38.000 -0.318 0.000 1.040 115 I HN 0.261 nan 8.210 nan 0.000 0.405 116 S N 0.467 115.993 115.700 -0.290 0.000 2.365 116 S HA -0.249 4.221 4.470 0.000 0.000 0.225 116 S C 2.196 176.678 174.600 -0.197 0.000 1.039 116 S CA 1.653 59.732 58.200 -0.202 0.000 1.033 116 S CB -0.284 62.834 63.200 -0.137 0.000 0.887 116 S HN 0.486 nan 8.310 nan 0.000 0.447 117 A N 1.282 123.974 122.820 -0.212 0.000 1.877 117 A HA -0.117 4.203 4.320 0.000 0.000 0.216 117 A C 2.226 179.670 177.584 -0.234 0.000 1.186 117 A CA 1.592 53.521 52.037 -0.181 0.000 0.620 117 A CB -0.825 18.101 19.000 -0.123 0.000 0.822 117 A HN 0.597 nan 8.150 nan 0.000 0.443 118 Q N -0.493 119.067 119.800 -0.400 0.000 2.181 118 Q HA -0.145 4.196 4.340 0.000 0.000 0.205 118 Q C 2.035 177.869 176.000 -0.277 0.000 0.980 118 Q CA 2.167 57.721 55.803 -0.417 0.000 0.862 118 Q CB -0.676 27.629 28.738 -0.721 0.000 0.905 118 Q HN 0.877 nan 8.270 nan 0.000 0.429 119 T N -3.635 110.767 114.554 -0.253 0.000 3.010 119 T HA 0.284 4.634 4.350 0.000 0.000 0.257 119 T C 0.955 175.582 174.700 -0.121 0.000 1.020 119 T CA -0.177 61.816 62.100 -0.179 0.000 0.938 119 T CB 0.166 68.924 68.868 -0.184 0.000 1.049 119 T HN 0.224 nan 8.240 nan 0.000 0.522 120 L N 1.116 122.267 121.223 -0.119 0.000 4.001 120 L HA -0.152 4.188 4.340 0.000 0.000 0.413 120 L C -0.341 176.492 176.870 -0.062 0.000 1.185 120 L CA 0.439 55.231 54.840 -0.080 0.000 0.963 120 L CB -2.691 39.333 42.059 -0.058 0.000 1.976 120 L HN 0.368 nan 8.230 nan 0.000 0.939 121 T N -0.144 114.367 114.554 -0.072 0.000 2.829 121 T HA 0.498 4.848 4.350 0.000 0.000 0.282 121 T C -2.286 172.403 174.700 -0.018 0.000 0.990 121 T CA -1.339 60.733 62.100 -0.047 0.000 1.028 121 T CB 1.675 70.506 68.868 -0.062 0.000 0.951 121 T HN -0.137 nan 8.240 nan 0.000 0.460 122 P HA 0.318 nan 4.420 nan 0.000 0.271 122 P C -0.785 176.567 177.300 0.088 0.000 1.220 122 P CA -0.062 63.096 63.100 0.095 0.000 0.768 122 P CB 0.291 32.048 31.700 0.094 0.000 0.848 123 I N 4.025 124.679 120.570 0.140 0.000 2.447 123 I HA 0.301 4.472 4.170 0.000 0.000 0.287 123 I C -0.236 176.047 176.117 0.276 0.000 1.023 123 I CA -0.787 60.610 61.300 0.161 0.000 1.083 123 I CB 1.587 39.638 38.000 0.085 0.000 1.245 123 I HN 0.045 nan 8.210 nan 0.000 0.434 124 L N 5.632 126.986 121.223 0.217 0.000 2.282 124 L HA 0.543 4.884 4.340 0.000 0.000 0.288 124 L C 0.633 177.631 176.870 0.215 0.000 1.033 124 L CA -0.623 54.340 54.840 0.205 0.000 0.807 124 L CB 1.461 43.623 42.059 0.172 0.000 1.209 124 L HN 0.673 nan 8.230 nan 0.000 0.423 125 G N 3.622 112.566 108.800 0.240 0.000 2.571 125 G HA2 0.405 4.365 3.960 0.000 0.000 0.327 125 G HA3 0.405 4.365 3.960 0.000 0.000 0.327 125 G C 0.840 175.796 174.900 0.095 0.000 1.008 125 G CA -0.419 44.857 45.100 0.294 0.000 1.136 125 G HN 0.841 nan 8.290 nan 0.000 0.444 126 I N -0.261 120.251 120.570 -0.096 0.000 3.427 126 I HA 0.414 4.584 4.170 0.000 0.000 0.288 126 I C 0.413 176.522 176.117 -0.013 0.000 1.249 126 I CA 0.136 61.133 61.300 -0.505 0.000 1.421 126 I CB 0.234 37.774 38.000 -0.768 0.000 1.086 126 I HN 0.392 nan 8.210 nan 0.000 0.448 127 H N 0.075 119.150 119.070 0.009 0.000 3.094 127 H HA 0.580 5.136 4.556 0.000 0.000 0.335 127 H C -0.255 175.136 175.328 0.104 0.000 1.254 127 H CA 0.096 56.183 56.048 0.065 0.000 1.240 127 H CB 1.342 31.080 29.762 -0.039 0.000 1.936 127 H HN 0.417 nan 8.280 nan 0.000 0.536 128 G N 1.369 109.828 108.800 -0.569 0.000 2.445 128 G HA2 -0.038 3.922 3.960 0.000 0.000 0.212 128 G HA3 -0.038 3.922 3.960 0.000 0.000 0.212 128 G C 1.022 175.876 174.900 -0.076 0.000 1.217 128 G CA -0.048 44.808 45.100 -0.406 0.000 1.002 128 G HN 1.340 nan 8.290 nan 0.000 0.574 129 G N 0.008 108.818 108.800 0.015 0.000 2.443 129 G HA2 0.186 4.146 3.960 0.000 0.000 0.219 129 G HA3 0.186 4.146 3.960 0.000 0.000 0.219 129 G C 2.177 177.165 174.900 0.146 0.000 1.131 129 G CA 2.340 47.487 45.100 0.078 0.000 0.775 129 G HN 2.030 nan 8.290 nan 0.000 0.547 130 S N 0.639 116.461 115.700 0.204 0.000 2.507 130 S HA -0.028 4.442 4.470 0.000 0.000 0.235 130 S C 1.968 176.756 174.600 0.314 0.000 0.988 130 S CA 1.543 59.901 58.200 0.265 0.000 0.944 130 S CB -0.187 63.263 63.200 0.416 0.000 0.762 130 S HN 0.553 nan 8.310 nan 0.000 0.526 131 S N -0.248 115.599 115.700 0.244 0.000 2.666 131 S HA 0.425 4.895 4.470 0.000 0.000 0.239 131 S C 0.389 175.136 174.600 0.245 0.000 1.031 131 S CA -0.721 57.634 58.200 0.258 0.000 1.015 131 S CB -0.443 62.929 63.200 0.287 0.000 0.981 131 S HN 0.422 nan 8.310 nan 0.000 0.547 132 M N 3.255 122.982 119.600 0.211 0.000 2.248 132 M HA 0.244 4.724 4.480 0.000 0.000 0.345 132 M C 0.417 176.887 176.300 0.284 0.000 1.243 132 M CA -0.131 55.291 55.300 0.205 0.000 1.090 132 M CB 0.180 32.874 32.600 0.156 0.000 1.683 132 M HN 0.372 nan 8.290 nan 0.000 0.450 133 I N 1.318 122.067 120.570 0.299 0.000 2.919 133 I HA -0.044 4.126 4.170 0.000 0.000 0.299 133 I C -0.271 176.088 176.117 0.404 0.000 1.221 133 I CA 0.839 62.378 61.300 0.399 0.000 1.424 133 I CB -0.137 38.048 38.000 0.307 0.000 1.358 133 I HN 0.765 nan 8.210 nan 0.000 0.551 134 M N 6.513 126.334 119.600 0.368 0.000 2.023 134 M HA 0.448 4.928 4.480 0.000 0.000 0.325 134 M C 0.739 177.127 176.300 0.148 0.000 0.963 134 M CA -0.439 54.982 55.300 0.203 0.000 0.928 134 M CB 1.633 34.355 32.600 0.204 0.000 1.429 134 M HN 0.927 nan 8.290 nan 0.000 0.404 135 A N 2.688 125.570 122.820 0.104 0.000 2.016 135 A HA -0.038 4.282 4.320 0.000 0.000 0.217 135 A C 0.720 178.317 177.584 0.022 0.000 1.162 135 A CA 1.155 53.259 52.037 0.112 0.000 0.662 135 A CB -0.234 18.808 19.000 0.070 0.000 0.812 135 A HN 0.858 nan 8.150 nan 0.000 0.450 136 D N 0.373 120.764 120.400 -0.016 0.000 2.561 136 D HA 0.118 4.758 4.640 0.000 0.000 0.232 136 D C -0.248 176.037 176.300 -0.024 0.000 1.198 136 D CA -0.204 53.780 54.000 -0.027 0.000 0.826 136 D CB -0.419 40.357 40.800 -0.040 0.000 0.992 136 D HN 0.244 nan 8.370 nan 0.000 0.490 137 K N 1.044 121.424 120.400 -0.034 0.000 2.489 137 K HA -0.011 4.309 4.320 0.000 0.000 0.278 137 K C 0.319 176.892 176.600 -0.046 0.000 1.000 137 K CA -0.283 55.981 56.287 -0.038 0.000 1.012 137 K CB 0.732 33.171 32.500 -0.102 0.000 0.903 137 K HN 0.116 nan 8.250 nan 0.000 0.485 138 D N 2.671 123.051 120.400 -0.032 0.000 2.487 138 D HA -0.066 4.574 4.640 0.000 0.000 0.243 138 D C 1.207 177.470 176.300 -0.061 0.000 1.154 138 D CA 0.544 54.523 54.000 -0.034 0.000 0.876 138 D CB 0.919 41.706 40.800 -0.021 0.000 1.161 138 D HN 0.679 nan 8.370 nan 0.000 0.478 139 E N 1.828 121.997 120.200 -0.051 0.000 2.409 139 E HA -0.134 4.216 4.350 0.000 0.000 0.198 139 E C 1.777 178.340 176.600 -0.062 0.000 1.024 139 E CA 1.284 57.649 56.400 -0.059 0.000 0.861 139 E CB -0.480 29.197 29.700 -0.038 0.000 0.788 139 E HN 0.547 nan 8.360 nan 0.000 0.521 140 S N 0.079 115.745 115.700 -0.056 0.000 2.501 140 S HA 0.057 4.527 4.470 0.000 0.000 0.220 140 S C 1.530 176.080 174.600 -0.083 0.000 0.997 140 S CA 0.427 58.593 58.200 -0.057 0.000 0.919 140 S CB -0.377 62.799 63.200 -0.041 0.000 0.778 140 S HN 0.680 nan 8.310 nan 0.000 0.523 141 S N 1.864 117.501 115.700 -0.104 0.000 2.585 141 S HA 0.401 4.871 4.470 0.000 0.000 0.273 141 S C 0.331 174.808 174.600 -0.205 0.000 1.339 141 S CA -0.711 57.409 58.200 -0.132 0.000 1.028 141 S CB 0.097 63.233 63.200 -0.107 0.000 0.906 141 S HN 0.432 nan 8.310 nan 0.000 0.528 142 M N 2.436 121.920 119.600 -0.194 0.000 3.076 142 M HA 0.344 4.824 4.480 0.000 0.000 0.296 142 M C -0.910 175.153 176.300 -0.395 0.000 1.185 142 M CA -0.328 54.806 55.300 -0.276 0.000 0.932 142 M CB -0.342 32.273 32.600 0.025 0.000 1.288 142 M HN 0.632 nan 8.290 nan 0.000 0.536 143 F N 2.167 121.690 119.950 -0.712 0.000 2.391 143 F HA 0.660 5.187 4.527 0.000 0.000 0.359 143 F C -1.561 173.728 175.800 -0.852 0.000 1.122 143 F CA -1.509 56.157 58.000 -0.556 0.000 1.120 143 F CB 0.505 39.298 39.000 -0.344 0.000 1.142 143 F HN 0.064 nan 8.300 nan 0.000 0.483 144 F N 3.912 123.456 119.950 -0.677 0.000 2.508 144 F HA 0.531 5.058 4.527 0.000 0.000 0.325 144 F C -0.296 175.125 175.800 -0.632 0.000 1.090 144 F CA -0.741 56.762 58.000 -0.827 0.000 0.945 144 F CB 1.918 40.171 39.000 -1.246 0.000 1.156 144 F HN 0.359 nan 8.300 nan 0.000 0.463 145 Q N 2.279 121.965 119.800 -0.191 0.000 2.342 145 Q HA 0.466 4.807 4.340 0.000 0.000 0.267 145 Q C -1.149 175.195 176.000 0.572 0.000 1.038 145 Q CA -0.812 55.060 55.803 0.115 0.000 0.832 145 Q CB 2.645 31.390 28.738 0.011 0.000 1.323 145 Q HN 0.571 nan 8.270 nan 0.000 0.448 146 F N 0.757 120.899 119.950 0.320 0.000 2.410 146 F HA 0.463 4.990 4.527 0.000 0.000 0.334 146 F C 1.330 177.230 175.800 0.167 0.000 1.134 146 F CA 0.738 58.952 58.000 0.356 0.000 1.227 146 F CB 1.033 40.323 39.000 0.484 0.000 1.194 146 F HN 0.827 nan 8.300 nan 0.000 0.571 147 G N 2.617 111.378 108.800 -0.064 0.000 2.526 147 G HA2 -0.101 3.860 3.960 0.000 0.000 0.250 147 G HA3 -0.101 3.860 3.960 0.000 0.000 0.250 147 G C -3.327 171.446 174.900 -0.212 0.000 1.289 147 G CA -1.375 43.419 45.100 -0.510 0.000 0.947 147 G HN 0.401 nan 8.290 nan 0.000 0.517 148 P HA 0.464 nan 4.420 nan 0.000 0.290 148 P C 0.360 177.501 177.300 -0.265 0.000 1.276 148 P CA 0.172 63.174 63.100 -0.163 0.000 0.808 148 P CB 1.558 33.167 31.700 -0.151 0.000 0.966 149 S N 2.500 117.977 115.700 -0.372 0.000 2.606 149 S HA 0.150 4.620 4.470 0.000 0.000 0.257 149 S C 1.407 175.673 174.600 -0.556 0.000 1.327 149 S CA -0.231 57.408 58.200 -0.935 0.000 0.984 149 S CB -0.200 62.720 63.200 -0.467 0.000 0.941 149 S HN 0.318 nan 8.310 nan 0.000 0.576 150 I N 0.905 121.155 120.570 -0.534 0.000 2.315 150 I HA -0.151 4.019 4.170 0.000 0.000 0.248 150 I C 2.687 178.788 176.117 -0.027 0.000 1.117 150 I CA 1.478 62.713 61.300 -0.108 0.000 1.404 150 I CB -0.517 37.490 38.000 0.012 0.000 1.071 150 I HN 0.758 nan 8.210 nan 0.000 0.419 151 E N 0.475 120.617 120.200 -0.096 0.000 2.046 151 E HA -0.290 4.060 4.350 0.000 0.000 0.190 151 E C 2.113 178.651 176.600 -0.103 0.000 0.982 151 E CA 1.090 57.438 56.400 -0.086 0.000 0.800 151 E CB -0.186 29.473 29.700 -0.069 0.000 0.756 151 E HN 0.497 nan 8.360 nan 0.000 0.449 152 Q N 1.212 120.945 119.800 -0.112 0.000 2.135 152 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 152 Q C 2.054 177.931 176.000 -0.206 0.000 0.981 152 Q CA 1.593 57.321 55.803 -0.126 0.000 0.856 152 Q CB 0.079 28.762 28.738 -0.092 0.000 0.902 152 Q HN 0.277 nan 8.270 nan 0.000 0.425 153 Q N -0.542 119.174 119.800 -0.141 0.000 2.083 153 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 153 Q C 2.161 178.132 176.000 -0.049 0.000 0.969 153 Q CA 1.092 56.834 55.803 -0.101 0.000 0.838 153 Q CB -0.153 28.592 28.738 0.011 0.000 0.900 153 Q HN 0.535 nan 8.270 nan 0.000 0.436 154 A N 0.596 123.414 122.820 -0.004 0.000 1.908 154 A HA -0.262 4.059 4.320 0.000 0.000 0.218 154 A C 2.176 179.618 177.584 -0.236 0.000 1.181 154 A CA 1.952 53.888 52.037 -0.168 0.000 0.627 154 A CB -0.900 17.843 19.000 -0.427 0.000 0.818 154 A HN 0.356 nan 8.150 nan 0.000 0.445 155 S N -0.616 114.951 115.700 -0.221 0.000 2.348 155 S HA -0.147 4.324 4.470 0.000 0.000 0.221 155 S C 1.918 176.342 174.600 -0.294 0.000 1.033 155 S CA 1.782 59.851 58.200 -0.217 0.000 1.010 155 S CB -0.666 62.447 63.200 -0.146 0.000 0.891 155 S HN 0.333 nan 8.310 nan 0.000 0.442 156 V N 2.140 121.757 119.914 -0.494 0.000 2.324 156 V HA -0.252 3.869 4.120 0.000 0.000 0.250 156 V C 2.554 178.502 176.094 -0.244 0.000 1.060 156 V CA 2.410 64.350 62.300 -0.599 0.000 1.042 156 V CB -0.730 30.648 31.823 -0.742 0.000 0.650 156 V HN 0.541 nan 8.190 nan 0.000 0.450 157 M N -1.018 118.482 119.600 -0.167 0.000 2.149 157 M HA -0.191 4.289 4.480 0.000 0.000 0.261 157 M C 2.073 178.319 176.300 -0.090 0.000 1.064 157 M CA 1.927 57.181 55.300 -0.078 0.000 1.102 157 M CB -0.389 32.196 32.600 -0.025 0.000 1.369 157 M HN 0.285 nan 8.290 nan 0.000 0.408 158 L N -0.744 120.384 121.223 -0.159 0.000 2.109 158 L HA -0.161 4.179 4.340 0.000 0.000 0.207 158 L C 1.915 178.856 176.870 0.118 0.000 1.086 158 L CA 0.926 55.689 54.840 -0.128 0.000 0.760 158 L CB -0.710 41.154 42.059 -0.324 0.000 0.910 158 L HN 0.289 nan 8.230 nan 0.000 0.437 159 N N 0.499 119.242 118.700 0.072 0.000 2.061 159 N HA -0.216 4.524 4.740 0.000 0.000 0.193 159 N C 1.824 177.405 175.510 0.120 0.000 1.030 159 N CA 1.528 54.664 53.050 0.142 0.000 0.856 159 N CB -0.199 38.394 38.487 0.177 0.000 1.023 159 N HN 0.216 nan 8.380 nan 0.000 0.424 160 I N 0.099 120.725 120.570 0.094 0.000 2.226 160 I HA -0.265 3.905 4.170 0.000 0.000 0.245 160 I C 1.988 178.154 176.117 0.081 0.000 1.100 160 I CA 1.049 62.412 61.300 0.105 0.000 1.374 160 I CB -0.164 37.907 38.000 0.119 0.000 1.057 160 I HN 0.217 nan 8.210 nan 0.000 0.413 161 M N 0.173 119.873 119.600 0.166 0.000 2.229 161 M HA -0.170 4.310 4.480 0.000 0.000 0.264 161 M C 2.650 178.940 176.300 -0.017 0.000 1.063 161 M CA 2.058 57.498 55.300 0.234 0.000 1.114 161 M CB -0.651 32.153 32.600 0.339 0.000 1.387 161 M HN 0.369 nan 8.290 nan 0.000 0.420 162 E N 0.887 121.147 120.200 0.100 0.000 2.072 162 E HA -0.220 4.130 4.350 0.000 0.000 0.190 162 E C 1.644 178.122 176.600 -0.204 0.000 0.982 162 E CA 1.509 57.909 56.400 -0.001 0.000 0.803 162 E CB -0.841 28.983 29.700 0.207 0.000 0.755 162 E HN 0.705 nan 8.360 nan 0.000 0.453 163 E N -1.751 118.320 120.200 -0.215 0.000 2.463 163 E HA -0.116 4.235 4.350 0.000 0.000 0.201 163 E C -0.016 176.076 176.600 -0.846 0.000 1.045 163 E CA 0.842 56.978 56.400 -0.439 0.000 0.872 163 E CB -0.201 29.266 29.700 -0.390 0.000 0.797 163 E HN 0.759 nan 8.360 nan 0.000 0.538 164 Y N -0.734 119.143 120.300 -0.705 0.000 2.742 164 Y HA 0.191 4.741 4.550 0.000 0.000 0.248 164 Y C -0.583 174.747 175.900 -0.949 0.000 1.132 164 Y CA -0.603 56.934 58.100 -0.939 0.000 1.142 164 Y CB 0.453 37.933 38.460 -1.633 0.000 1.222 164 Y HN -0.045 nan 8.280 nan 0.000 0.575 165 D N -0.885 119.073 120.400 -0.737 0.000 2.702 165 D HA -0.232 4.408 4.640 0.000 0.000 0.233 165 D C -1.101 174.648 176.300 -0.918 0.000 1.164 165 D CA 0.739 54.075 54.000 -1.107 0.000 0.638 165 D CB -0.587 39.943 40.800 -0.450 0.000 1.041 165 D HN 0.310 nan 8.370 nan 0.000 0.422 166 W N 0.552 121.438 121.300 -0.690 0.000 2.433 166 W HA 0.323 4.983 4.660 -0.000 0.000 0.331 166 W C 0.396 176.750 176.519 -0.276 0.000 1.110 166 W CA -0.581 56.551 57.345 -0.354 0.000 1.450 166 W CB -0.515 28.828 29.460 -0.194 0.000 1.348 166 W HN 0.168 nan 8.180 nan 0.000 0.415 167 Y N 1.165 121.626 120.300 0.270 0.000 2.467 167 Y HA 0.235 4.786 4.550 0.001 0.000 0.259 167 Y C 1.120 177.331 175.900 0.518 0.000 1.084 167 Y CA -0.350 57.897 58.100 0.245 0.000 1.275 167 Y CB 0.228 38.631 38.460 -0.096 0.000 1.208 167 Y HN -0.048 nan 8.280 nan 0.000 0.511 168 I N 2.358 123.222 120.570 0.490 0.000 2.315 168 I HA 0.301 4.471 4.170 0.000 0.000 0.291 168 I C -0.561 175.788 176.117 0.387 0.000 1.006 168 I CA -0.623 60.901 61.300 0.374 0.000 1.265 168 I CB -0.306 37.812 38.000 0.197 0.000 1.387 168 I HN 0.055 nan 8.210 nan 0.000 0.475 169 F N 2.891 122.906 119.950 0.107 0.000 2.713 169 F HA 0.735 5.262 4.527 0.000 0.000 0.311 169 F C -0.894 174.908 175.800 0.003 0.000 1.141 169 F CA -0.705 57.315 58.000 0.032 0.000 0.939 169 F CB 1.463 40.495 39.000 0.053 0.000 1.325 169 F HN 0.206 nan 8.300 nan 0.000 0.453 170 S N 1.385 117.051 115.700 -0.057 0.000 2.600 170 S HA 0.775 5.245 4.470 0.000 0.000 0.300 170 S C -0.919 173.702 174.600 0.035 0.000 1.087 170 S CA -0.787 57.328 58.200 -0.141 0.000 0.965 170 S CB 1.787 64.922 63.200 -0.109 0.000 1.089 170 S HN 0.569 nan 8.310 nan 0.000 0.496 171 I N 1.803 122.389 120.570 0.026 0.000 2.404 171 I HA 0.497 4.667 4.170 0.000 0.000 0.293 171 I C -1.076 175.104 176.117 0.104 0.000 0.992 171 I CA -0.803 60.587 61.300 0.149 0.000 1.149 171 I CB 1.800 39.923 38.000 0.204 0.000 1.315 171 I HN 0.191 nan 8.210 nan 0.000 0.446 172 V N 4.613 124.611 119.914 0.140 0.000 2.444 172 V HA 0.495 4.615 4.120 0.000 0.000 0.294 172 V C 0.108 176.279 176.094 0.127 0.000 1.022 172 V CA -0.399 61.969 62.300 0.115 0.000 0.850 172 V CB 1.866 33.779 31.823 0.150 0.000 0.992 172 V HN 0.901 nan 8.190 nan 0.000 0.426 173 T N 0.768 115.368 114.554 0.075 0.000 2.930 173 T HA 0.749 5.099 4.350 0.000 0.000 0.290 173 T C 0.194 174.844 174.700 -0.082 0.000 1.052 173 T CA -0.153 61.991 62.100 0.074 0.000 1.017 173 T CB 2.093 71.060 68.868 0.165 0.000 1.137 173 T HN 0.699 nan 8.240 nan 0.000 0.511 174 T N -0.791 113.728 114.554 -0.058 0.000 2.946 174 T HA 0.367 4.717 4.350 0.000 0.000 0.295 174 T C 0.266 174.733 174.700 -0.388 0.000 1.143 174 T CA -0.505 61.509 62.100 -0.144 0.000 0.944 174 T CB 0.028 68.899 68.868 0.006 0.000 1.800 174 T HN 0.562 nan 8.240 nan 0.000 0.590 175 Y N -0.992 119.219 120.300 -0.148 0.000 2.457 175 Y HA 0.390 4.940 4.550 0.000 0.000 0.263 175 Y C 0.649 176.669 175.900 0.200 0.000 1.164 175 Y CA -1.333 56.651 58.100 -0.194 0.000 1.274 175 Y CB -0.275 38.136 38.460 -0.081 0.000 1.097 175 Y HN 0.553 nan 8.280 nan 0.000 0.523 176 F N 4.245 124.332 119.950 0.229 0.000 2.580 176 F HA 0.067 4.594 4.527 0.000 0.000 0.398 176 F C -1.998 174.071 175.800 0.449 0.000 1.023 176 F CA -3.022 55.135 58.000 0.261 0.000 1.188 176 F CB 0.174 39.241 39.000 0.111 0.000 1.005 176 F HN -0.079 nan 8.300 nan 0.000 0.546 177 P HA 0.105 nan 4.420 nan 0.000 0.263 177 P C 0.576 177.860 177.300 -0.025 0.000 1.168 177 P CA 1.746 64.780 63.100 -0.111 0.000 0.759 177 P CB 0.363 31.895 31.700 -0.280 0.000 0.782 178 G N 2.452 111.273 108.800 0.036 0.000 2.259 178 G HA2 -0.348 3.613 3.960 0.000 0.000 0.217 178 G HA3 -0.348 3.613 3.960 0.000 0.000 0.217 178 G C 0.903 175.676 174.900 -0.213 0.000 1.001 178 G CA 0.288 45.413 45.100 0.041 0.000 0.627 178 G HN 0.572 nan 8.290 nan 0.000 0.501 179 Y N 0.940 121.171 120.300 -0.115 0.000 2.151 179 Y HA -0.022 4.528 4.550 0.000 0.000 0.284 179 Y C 2.555 178.354 175.900 -0.169 0.000 1.166 179 Y CA 2.400 60.314 58.100 -0.311 0.000 1.163 179 Y CB -0.692 37.810 38.460 0.070 0.000 0.974 179 Y HN 0.410 nan 8.280 nan 0.000 0.511 180 Q N 0.354 119.666 119.800 -0.813 0.000 2.079 180 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 180 Q C 1.697 177.551 176.000 -0.243 0.000 0.974 180 Q CA 1.449 56.956 55.803 -0.494 0.000 0.840 180 Q CB -0.166 28.234 28.738 -0.564 0.000 0.898 180 Q HN 0.538 nan 8.270 nan 0.000 0.430 181 D N 0.028 120.295 120.400 -0.222 0.000 2.263 181 D HA -0.138 4.502 4.640 0.000 0.000 0.208 181 D C 1.372 177.608 176.300 -0.107 0.000 0.971 181 D CA 0.707 54.629 54.000 -0.129 0.000 0.867 181 D CB -0.104 40.649 40.800 -0.078 0.000 0.929 181 D HN 0.124 nan 8.370 nan 0.000 0.492 182 F N 1.388 121.142 119.950 -0.326 0.000 2.053 182 F HA -0.183 4.345 4.527 0.000 0.000 0.292 182 F C 2.289 177.981 175.800 -0.180 0.000 1.125 182 F CA 0.969 58.782 58.000 -0.312 0.000 1.193 182 F CB -0.565 38.084 39.000 -0.585 0.000 0.996 182 F HN -0.237 nan 8.300 nan 0.000 0.470 183 V N 1.263 121.123 119.914 -0.091 0.000 2.282 183 V HA -0.381 3.739 4.120 0.000 0.000 0.249 183 V C 2.131 178.128 176.094 -0.162 0.000 1.057 183 V CA 2.288 64.518 62.300 -0.118 0.000 1.032 183 V CB -0.971 30.862 31.823 0.017 0.000 0.645 183 V HN 0.402 nan 8.190 nan 0.000 0.447 184 N N 0.057 118.676 118.700 -0.135 0.000 2.364 184 N HA -0.158 4.583 4.740 0.000 0.000 0.183 184 N C 1.781 177.206 175.510 -0.142 0.000 1.022 184 N CA 1.165 54.143 53.050 -0.119 0.000 0.883 184 N CB -0.281 38.147 38.487 -0.099 0.000 0.965 184 N HN 0.446 nan 8.380 nan 0.000 0.438 185 K N 0.919 121.202 120.400 -0.195 0.000 2.137 185 K HA 0.118 4.438 4.320 0.000 0.000 0.202 185 K C 1.689 178.136 176.600 -0.255 0.000 1.052 185 K CA 0.406 56.570 56.287 -0.205 0.000 0.961 185 K CB -0.126 32.245 32.500 -0.216 0.000 0.741 185 K HN -0.107 nan 8.250 nan 0.000 0.452 186 I N 1.590 121.955 120.570 -0.341 0.000 2.090 186 I HA -0.224 3.946 4.170 0.000 0.000 0.236 186 I C 2.167 178.154 176.117 -0.216 0.000 1.064 186 I CA 1.423 62.528 61.300 -0.325 0.000 1.324 186 I CB -1.154 36.655 38.000 -0.318 0.000 1.044 186 I HN 0.230 nan 8.210 nan 0.000 0.399 187 R N 0.526 120.934 120.500 -0.153 0.000 2.134 187 R HA -0.236 4.104 4.340 0.000 0.000 0.248 187 R C 2.438 178.678 176.300 -0.099 0.000 1.143 187 R CA 2.022 58.059 56.100 -0.104 0.000 0.957 187 R CB -0.834 29.418 30.300 -0.079 0.000 0.867 187 R HN 0.449 nan 8.270 nan 0.000 0.441 188 S N 0.407 116.043 115.700 -0.106 0.000 2.378 188 S HA -0.214 4.256 4.470 0.000 0.000 0.221 188 S C 2.185 176.736 174.600 -0.081 0.000 1.037 188 S CA 2.573 60.724 58.200 -0.082 0.000 1.069 188 S CB -0.576 62.575 63.200 -0.081 0.000 1.006 188 S HN 0.600 nan 8.310 nan 0.000 0.423 189 T N -0.807 113.677 114.554 -0.116 0.000 3.007 189 T HA 0.120 4.470 4.350 0.000 0.000 0.270 189 T C 1.813 176.446 174.700 -0.112 0.000 1.107 189 T CA 1.036 63.077 62.100 -0.100 0.000 1.118 189 T CB -0.451 68.343 68.868 -0.122 0.000 0.889 189 T HN 0.512 nan 8.240 nan 0.000 0.506 190 I N 0.742 121.204 120.570 -0.179 0.000 2.585 190 I HA 0.122 4.292 4.170 0.000 0.000 0.254 190 I C 2.937 179.065 176.117 0.019 0.000 1.129 190 I CA 1.273 62.449 61.300 -0.206 0.000 1.455 190 I CB -0.451 37.376 38.000 -0.288 0.000 1.111 190 I HN 0.497 nan 8.210 nan 0.000 0.433 191 E N 1.271 121.470 120.200 -0.002 0.000 2.216 191 E HA -0.212 4.138 4.350 0.000 0.000 0.192 191 E C 1.311 177.934 176.600 0.040 0.000 0.988 191 E CA 1.208 57.622 56.400 0.024 0.000 0.834 191 E CB -1.081 28.617 29.700 -0.002 0.000 0.772 191 E HN 0.873 nan 8.360 nan 0.000 0.479 192 N N -0.106 118.617 118.700 0.038 0.000 2.279 192 N HA 0.066 4.806 4.740 0.000 0.000 0.226 192 N C 0.263 175.808 175.510 0.059 0.000 1.126 192 N CA 0.323 53.396 53.050 0.038 0.000 0.846 192 N CB 0.633 39.133 38.487 0.021 0.000 1.050 192 N HN 0.261 nan 8.380 nan 0.000 0.502 193 S N -1.984 113.777 115.700 0.101 0.000 2.542 193 S HA 0.512 4.982 4.470 0.000 0.000 0.293 193 S C 0.004 174.657 174.600 0.089 0.000 1.089 193 S CA -0.995 57.275 58.200 0.117 0.000 0.961 193 S CB 0.760 64.080 63.200 0.200 0.000 1.062 193 S HN 0.200 nan 8.310 nan 0.000 0.483 194 F N 0.995 120.960 119.950 0.024 0.000 2.701 194 F HA 0.599 5.126 4.527 0.000 0.000 0.295 194 F C 0.343 176.068 175.800 -0.124 0.000 1.165 194 F CA -0.810 57.169 58.000 -0.034 0.000 1.399 194 F CB -0.976 38.005 39.000 -0.033 0.000 0.996 194 F HN 0.626 nan 8.300 nan 0.000 0.513 195 V N -0.146 119.658 119.914 -0.185 0.000 2.863 195 V HA 0.543 4.663 4.120 0.000 0.000 0.307 195 V C 1.554 177.294 176.094 -0.589 0.000 1.061 195 V CA -0.074 61.912 62.300 -0.523 0.000 1.024 195 V CB 1.371 32.723 31.823 -0.784 0.000 1.049 195 V HN 0.417 nan 8.190 nan 0.000 0.471 196 G N 1.547 109.851 108.800 -0.825 0.000 3.375 196 G HA2 0.038 3.998 3.960 0.000 0.000 0.247 196 G HA3 0.038 3.998 3.960 0.000 0.000 0.247 196 G C 0.012 174.756 174.900 -0.260 0.000 1.343 196 G CA -0.434 44.386 45.100 -0.467 0.000 1.368 196 G HN 0.670 nan 8.290 nan 0.000 0.549 197 W N -0.047 121.212 121.300 -0.067 0.000 2.231 197 W HA 0.295 4.955 4.660 -0.000 0.000 0.341 197 W C 0.828 177.422 176.519 0.125 0.000 1.298 197 W CA -0.353 57.073 57.345 0.136 0.000 1.266 197 W CB 0.779 30.332 29.460 0.156 0.000 1.172 197 W HN 0.119 nan 8.180 nan 0.000 0.568 198 E N 3.515 124.004 120.200 0.482 0.000 2.432 198 E HA 0.115 4.465 4.350 0.000 0.000 0.272 198 E C -1.746 174.822 176.600 -0.055 0.000 0.937 198 E CA -0.929 55.581 56.400 0.185 0.000 0.812 198 E CB 0.925 30.704 29.700 0.132 0.000 1.377 198 E HN 0.338 nan 8.360 nan 0.000 0.399 199 L N 5.268 126.352 121.223 -0.230 0.000 2.363 199 L HA 0.198 4.538 4.340 0.000 0.000 0.286 199 L C 0.960 177.641 176.870 -0.315 0.000 1.106 199 L CA 0.629 55.123 54.840 -0.578 0.000 0.859 199 L CB 0.321 42.102 42.059 -0.464 0.000 1.223 199 L HN 0.587 nan 8.230 nan 0.000 0.446 200 E N 2.580 122.602 120.200 -0.297 0.000 2.004 200 E HA 0.002 4.352 4.350 0.000 0.000 0.192 200 E C -0.031 176.495 176.600 -0.124 0.000 0.987 200 E CA 0.789 57.099 56.400 -0.150 0.000 0.822 200 E CB 0.203 29.843 29.700 -0.099 0.000 0.779 200 E HN 0.583 nan 8.360 nan 0.000 0.458 201 E N 0.501 120.626 120.200 -0.125 0.000 2.244 201 E HA 0.412 4.762 4.350 0.000 0.000 0.266 201 E C -1.112 175.435 176.600 -0.087 0.000 0.914 201 E CA -0.674 55.676 56.400 -0.084 0.000 0.794 201 E CB 2.607 32.277 29.700 -0.051 0.000 1.210 201 E HN -0.122 nan 8.360 nan 0.000 0.414 202 V N 3.491 123.374 119.914 -0.051 0.000 2.380 202 V HA 0.327 4.447 4.120 0.000 0.000 0.286 202 V C -0.172 175.918 176.094 -0.007 0.000 1.015 202 V CA -0.562 61.724 62.300 -0.022 0.000 0.834 202 V CB 1.043 32.856 31.823 -0.016 0.000 1.009 202 V HN 0.428 nan 8.190 nan 0.000 0.428 203 L N 5.160 126.384 121.223 0.001 0.000 2.343 203 L HA 0.620 4.960 4.340 0.000 0.000 0.275 203 L C -0.673 176.169 176.870 -0.047 0.000 1.056 203 L CA -0.772 54.061 54.840 -0.011 0.000 0.804 203 L CB 1.703 43.764 42.059 0.004 0.000 1.203 203 L HN 0.404 nan 8.230 nan 0.000 0.440 204 L N 4.112 125.279 121.223 -0.093 0.000 2.372 204 L HA 0.515 4.855 4.340 0.000 0.000 0.274 204 L C -0.860 175.898 176.870 -0.185 0.000 0.988 204 L CA -0.122 54.572 54.840 -0.243 0.000 0.833 204 L CB 1.342 43.203 42.059 -0.329 0.000 1.236 204 L HN 0.393 nan 8.230 nan 0.000 0.410 205 L N 3.633 124.750 121.223 -0.177 0.000 2.322 205 L HA 0.479 4.819 4.340 0.000 0.000 0.279 205 L C -0.589 176.336 176.870 0.092 0.000 1.036 205 L CA -0.687 54.139 54.840 -0.023 0.000 0.807 205 L CB 1.684 43.745 42.059 0.003 0.000 1.226 205 L HN 0.530 nan 8.230 nan 0.000 0.433 206 D N 4.039 124.534 120.400 0.157 0.000 2.392 206 D HA 0.262 4.902 4.640 0.000 0.000 0.228 206 D C -0.379 175.978 176.300 0.095 0.000 1.074 206 D CA -0.381 53.734 54.000 0.192 0.000 0.838 206 D CB 0.955 41.844 40.800 0.148 0.000 1.067 206 D HN 0.211 nan 8.370 nan 0.000 0.511 207 M N 3.257 122.900 119.600 0.071 0.000 2.923 207 M HA 0.226 4.706 4.480 0.000 0.000 0.311 207 M C -0.690 175.573 176.300 -0.061 0.000 1.376 207 M CA -0.401 54.894 55.300 -0.008 0.000 1.468 207 M CB -0.791 31.794 32.600 -0.024 0.000 1.151 207 M HN 0.353 nan 8.290 nan 0.000 0.517 208 S N 1.122 116.786 115.700 -0.060 0.000 2.590 208 S HA 0.902 5.373 4.470 0.000 0.000 0.286 208 S C -0.623 173.947 174.600 -0.050 0.000 1.147 208 S CA -1.023 57.138 58.200 -0.066 0.000 0.963 208 S CB 0.981 64.152 63.200 -0.049 0.000 1.124 208 S HN 0.752 nan 8.310 nan 0.000 0.458 215 K N 0.617 121.049 120.400 0.052 0.000 2.444 215 K HA 0.529 4.849 4.320 0.000 0.000 0.193 215 K C 1.473 178.100 176.600 0.046 0.000 1.024 215 K CA 0.763 57.075 56.287 0.041 0.000 1.077 215 K CB -0.743 31.779 32.500 0.037 0.000 0.833 215 K HN 0.736 nan 8.250 nan 0.000 0.517 216 I N 0.371 120.978 120.570 0.062 0.000 2.163 216 I HA -0.337 3.833 4.170 0.000 0.000 0.240 216 I C 2.945 179.079 176.117 0.028 0.000 1.081 216 I CA 1.683 63.018 61.300 0.058 0.000 1.353 216 I CB -0.027 38.032 38.000 0.099 0.000 1.054 216 I HN 0.548 nan 8.210 nan 0.000 0.407 217 Q N 0.924 120.735 119.800 0.017 0.000 2.118 217 Q HA -0.317 4.023 4.340 0.000 0.000 0.211 217 Q C 1.788 177.793 176.000 0.008 0.000 0.998 217 Q CA 2.554 58.357 55.803 0.000 0.000 0.872 217 Q CB -0.108 28.630 28.738 -0.000 0.000 0.925 217 Q HN 0.393 nan 8.270 nan 0.000 0.414 218 N N -0.713 117.997 118.700 0.016 0.000 2.381 218 N HA -0.122 4.619 4.740 0.000 0.000 0.182 218 N C 1.390 176.910 175.510 0.016 0.000 1.025 218 N CA 1.056 54.115 53.050 0.016 0.000 0.888 218 N CB 0.121 38.618 38.487 0.018 0.000 0.965 218 N HN 0.334 nan 8.380 nan 0.000 0.438 219 Q N -0.371 119.441 119.800 0.019 0.000 2.123 219 Q HA 0.070 4.410 4.340 0.000 0.000 0.196 219 Q C 1.862 177.874 176.000 0.019 0.000 0.958 219 Q CA 0.622 56.436 55.803 0.019 0.000 0.841 219 Q CB 0.051 28.803 28.738 0.023 0.000 0.915 219 Q HN 0.402 nan 8.270 nan 0.000 0.455 220 L N 0.909 122.146 121.223 0.022 0.000 2.141 220 L HA -0.163 4.177 4.340 0.000 0.000 0.209 220 L C 2.802 179.679 176.870 0.012 0.000 1.094 220 L CA 1.400 56.259 54.840 0.031 0.000 0.763 220 L CB -0.648 41.432 42.059 0.036 0.000 0.908 220 L HN 0.184 nan 8.230 nan 0.000 0.437 221 K N 0.848 121.253 120.400 0.007 0.000 2.280 221 K HA -0.144 4.176 4.320 0.000 0.000 0.202 221 K C 2.110 178.715 176.600 0.008 0.000 1.047 221 K CA 1.725 58.015 56.287 0.005 0.000 0.942 221 K CB -1.138 31.367 32.500 0.008 0.000 0.739 221 K HN 0.475 nan 8.250 nan 0.000 0.457 222 K N 0.356 120.761 120.400 0.008 0.000 2.444 222 K HA 0.434 4.754 4.320 0.000 0.000 0.193 222 K C 0.703 177.305 176.600 0.004 0.000 1.024 222 K CA 0.131 56.423 56.287 0.008 0.000 1.077 222 K CB -0.449 32.056 32.500 0.007 0.000 0.833 222 K HN 0.485 nan 8.250 nan 0.000 0.517 223 L N 2.022 123.243 121.223 -0.004 0.000 2.315 223 L HA 0.101 4.441 4.340 0.000 0.000 0.283 223 L C 1.081 177.963 176.870 0.020 0.000 1.089 223 L CA -0.584 54.246 54.840 -0.018 0.000 0.833 223 L CB 1.496 43.519 42.059 -0.059 0.000 1.170 223 L HN 0.373 nan 8.230 nan 0.000 0.442 224 Q N 1.415 121.235 119.800 0.034 0.000 2.159 224 Q HA 0.054 4.394 4.340 0.000 0.000 0.194 224 Q C 0.842 176.917 176.000 0.126 0.000 0.968 224 Q CA 0.409 56.259 55.803 0.077 0.000 0.837 224 Q CB -0.016 28.746 28.738 0.040 0.000 0.920 224 Q HN 0.777 nan 8.270 nan 0.000 0.485 225 S N 2.831 118.571 115.700 0.066 0.000 2.569 225 S HA 0.042 4.512 4.470 0.000 0.000 0.274 225 S C -1.786 172.872 174.600 0.097 0.000 1.353 225 S CA -0.713 57.522 58.200 0.058 0.000 1.023 225 S CB 0.218 63.431 63.200 0.022 0.000 0.876 225 S HN 0.138 nan 8.310 nan 0.000 0.540 226 P HA 0.267 nan 4.420 nan 0.000 0.234 226 P C -0.215 176.997 177.300 -0.146 0.000 1.175 226 P CA 0.321 63.358 63.100 -0.105 0.000 0.801 226 P CB 0.057 31.652 31.700 -0.175 0.000 0.891 227 I N 1.085 121.574 120.570 -0.135 0.000 2.354 227 I HA 0.285 4.455 4.170 0.000 0.000 0.292 227 I C 0.207 176.235 176.117 -0.149 0.000 0.989 227 I CA -1.382 59.788 61.300 -0.216 0.000 1.188 227 I CB 0.919 38.816 38.000 -0.171 0.000 1.342 227 I HN -0.177 nan 8.210 nan 0.000 0.457 228 I N 7.033 127.397 120.570 -0.343 0.000 2.439 228 I HA 0.354 4.524 4.170 0.000 0.000 0.285 228 I C -0.727 175.285 176.117 -0.176 0.000 1.021 228 I CA -0.569 60.483 61.300 -0.413 0.000 1.091 228 I CB 1.383 38.712 38.000 -1.119 0.000 1.242 228 I HN 0.184 nan 8.210 nan 0.000 0.439 229 L N 6.659 127.921 121.223 0.064 0.000 2.265 229 L HA 0.462 4.802 4.340 0.000 0.000 0.288 229 L C -0.687 176.340 176.870 0.262 0.000 1.058 229 L CA -0.589 54.381 54.840 0.217 0.000 0.809 229 L CB 1.321 43.579 42.059 0.332 0.000 1.179 229 L HN 0.418 nan 8.230 nan 0.000 0.429 230 L N 4.941 126.320 121.223 0.261 0.000 2.325 230 L HA 0.410 4.750 4.340 0.000 0.000 0.281 230 L C -1.220 175.655 176.870 0.009 0.000 1.004 230 L CA -0.240 54.722 54.840 0.204 0.000 0.823 230 L CB 1.338 43.586 42.059 0.315 0.000 1.236 230 L HN 0.373 nan 8.230 nan 0.000 0.415 231 Y N 6.505 126.683 120.300 -0.204 0.000 2.334 231 Y HA 0.636 5.187 4.550 0.000 0.000 0.336 231 Y C -0.150 175.635 175.900 -0.193 0.000 0.960 231 Y CA -0.239 57.627 58.100 -0.389 0.000 1.164 231 Y CB 0.860 38.890 38.460 -0.717 0.000 1.155 231 Y HN 1.021 nan 8.280 nan 0.000 0.478 232 C N 1.512 120.387 119.300 -0.708 0.000 3.271 232 C HA 0.709 5.169 4.460 0.000 0.000 0.353 232 C C -0.285 174.282 174.990 -0.705 0.000 1.510 232 C CA -0.328 58.362 59.018 -0.546 0.000 1.149 232 C CB 0.864 28.432 27.740 -0.286 0.000 1.713 232 C HN 0.943 nan 8.230 nan 0.000 0.421 233 T N -0.989 113.204 114.554 -0.603 0.000 2.927 233 T HA 0.422 4.772 4.350 0.000 0.000 0.281 233 T C 0.741 175.287 174.700 -0.257 0.000 0.998 233 T CA 0.108 61.872 62.100 -0.559 0.000 1.019 233 T CB 1.507 70.043 68.868 -0.554 0.000 1.061 233 T HN 1.107 nan 8.240 nan 0.000 0.518 234 K N 0.579 120.894 120.400 -0.142 0.000 2.020 234 K HA -0.226 4.094 4.320 0.000 0.000 0.212 234 K C 2.012 178.643 176.600 0.051 0.000 1.050 234 K CA 2.165 58.482 56.287 0.051 0.000 0.929 234 K CB -0.333 32.215 32.500 0.081 0.000 0.714 234 K HN 0.760 nan 8.250 nan 0.000 0.443 235 E N 0.680 120.867 120.200 -0.022 0.000 2.086 235 E HA -0.235 4.115 4.350 0.000 0.000 0.200 235 E C 1.947 178.540 176.600 -0.011 0.000 1.012 235 E CA 2.111 58.500 56.400 -0.018 0.000 0.812 235 E CB -0.125 29.550 29.700 -0.042 0.000 0.743 235 E HN 0.457 nan 8.360 nan 0.000 0.453 236 E N 0.365 120.527 120.200 -0.063 0.000 2.072 236 E HA -0.128 4.222 4.350 0.000 0.000 0.191 236 E C 2.130 178.686 176.600 -0.072 0.000 0.985 236 E CA 0.775 57.144 56.400 -0.053 0.000 0.801 236 E CB -0.195 29.446 29.700 -0.098 0.000 0.750 236 E HN 0.302 nan 8.360 nan 0.000 0.452 237 A N 1.326 124.057 122.820 -0.148 0.000 1.859 237 A HA -0.286 4.035 4.320 0.000 0.000 0.217 237 A C 2.508 179.982 177.584 -0.182 0.000 1.198 237 A CA 2.633 54.467 52.037 -0.338 0.000 0.629 237 A CB -1.553 17.308 19.000 -0.232 0.000 0.830 237 A HN 0.430 nan 8.150 nan 0.000 0.446 238 T N -3.506 111.167 114.554 0.199 0.000 2.849 238 T HA -0.246 4.104 4.350 0.000 0.000 0.270 238 T C 1.702 176.490 174.700 0.146 0.000 1.066 238 T CA 1.902 64.168 62.100 0.277 0.000 1.130 238 T CB -0.439 68.503 68.868 0.122 0.000 0.864 238 T HN 0.569 nan 8.240 nan 0.000 0.481 239 Y N 1.001 121.279 120.300 -0.038 0.000 2.347 239 Y HA 0.339 4.889 4.550 0.000 0.000 0.294 239 Y C 2.019 177.865 175.900 -0.090 0.000 1.117 239 Y CA 0.217 58.287 58.100 -0.049 0.000 1.184 239 Y CB -0.099 38.330 38.460 -0.052 0.000 1.047 239 Y HN 0.194 nan 8.280 nan 0.000 0.546 240 I N -0.658 119.795 120.570 -0.195 0.000 2.286 240 I HA -0.299 3.871 4.170 0.000 0.000 0.248 240 I C 1.715 177.597 176.117 -0.392 0.000 1.115 240 I CA 1.072 62.166 61.300 -0.343 0.000 1.392 240 I CB -0.497 37.282 38.000 -0.368 0.000 1.065 240 I HN 0.158 nan 8.210 nan 0.000 0.418 241 F N 1.267 121.041 119.950 -0.294 0.000 2.060 241 F HA -0.220 4.307 4.527 0.000 0.000 0.295 241 F C 2.663 178.292 175.800 -0.284 0.000 1.120 241 F CA 1.645 59.427 58.000 -0.363 0.000 1.205 241 F CB -1.212 37.629 39.000 -0.266 0.000 0.986 241 F HN 0.146 nan 8.300 nan 0.000 0.470 242 E N 0.543 120.731 120.200 -0.021 0.000 2.136 242 E HA -0.246 4.104 4.350 0.000 0.000 0.202 242 E C 2.117 178.609 176.600 -0.181 0.000 1.019 242 E CA 2.287 58.624 56.400 -0.104 0.000 0.819 242 E CB -0.328 29.305 29.700 -0.113 0.000 0.739 242 E HN 0.205 nan 8.360 nan 0.000 0.458 243 V N 1.115 120.842 119.914 -0.312 0.000 2.295 243 V HA -0.252 3.868 4.120 0.000 0.000 0.246 243 V C 2.558 178.564 176.094 -0.146 0.000 1.049 243 V CA 1.919 64.056 62.300 -0.271 0.000 1.024 243 V CB -0.891 30.712 31.823 -0.367 0.000 0.648 243 V HN 0.527 nan 8.190 nan 0.000 0.447 244 A N 0.842 123.586 122.820 -0.126 0.000 1.898 244 A HA -0.280 4.040 4.320 0.000 0.000 0.216 244 A C 2.047 179.598 177.584 -0.055 0.000 1.181 244 A CA 2.115 54.118 52.037 -0.057 0.000 0.620 244 A CB -1.002 17.979 19.000 -0.031 0.000 0.819 244 A HN 0.688 nan 8.150 nan 0.000 0.442 245 N N 0.151 118.803 118.700 -0.079 0.000 2.247 245 N HA -0.129 4.611 4.740 0.000 0.000 0.189 245 N C 0.825 176.305 175.510 -0.050 0.000 1.009 245 N CA 1.841 54.848 53.050 -0.073 0.000 0.872 245 N CB -0.228 38.209 38.487 -0.084 0.000 0.980 245 N HN 0.253 nan 8.380 nan 0.000 0.436 246 S N -1.017 114.651 115.700 -0.054 0.000 2.561 246 S HA 0.264 4.734 4.470 0.000 0.000 0.245 246 S C 0.253 174.835 174.600 -0.030 0.000 1.001 246 S CA -0.496 57.681 58.200 -0.040 0.000 1.002 246 S CB 0.845 64.016 63.200 -0.048 0.000 0.805 246 S HN 0.233 nan 8.310 nan 0.000 0.458 247 V N -0.450 119.449 119.914 -0.025 0.000 3.392 247 V HA 0.354 4.474 4.120 0.000 0.000 0.294 247 V C 1.336 177.427 176.094 -0.006 0.000 1.561 247 V CA 0.102 62.393 62.300 -0.015 0.000 1.056 247 V CB 0.065 31.876 31.823 -0.020 0.000 0.882 247 V HN 0.462 nan 8.190 nan 0.000 0.440 248 G N 1.434 110.232 108.800 -0.003 0.000 2.179 248 G HA2 -0.233 3.728 3.960 0.000 0.000 0.257 248 G HA3 -0.233 3.728 3.960 0.000 0.000 0.257 248 G C 0.482 175.389 174.900 0.011 0.000 1.010 248 G CA 0.480 45.598 45.100 0.030 0.000 0.736 248 G HN 0.359 nan 8.290 nan 0.000 0.513 249 L N 0.684 121.841 121.223 -0.110 0.000 2.627 249 L HA 0.228 4.568 4.340 0.000 0.000 0.232 249 L C 1.330 178.158 176.870 -0.070 0.000 1.150 249 L CA 1.061 55.637 54.840 -0.440 0.000 0.917 249 L CB -1.027 40.871 42.059 -0.267 0.000 1.104 249 L HN 0.277 nan 8.230 nan 0.000 0.445 250 T N -1.244 113.361 114.554 0.084 0.000 2.938 250 T HA 0.711 5.061 4.350 0.000 0.000 0.285 250 T C 0.542 175.333 174.700 0.151 0.000 1.028 250 T CA 0.371 62.552 62.100 0.135 0.000 1.005 250 T CB 2.477 71.302 68.868 -0.071 0.000 1.157 250 T HN 0.456 nan 8.240 nan 0.000 0.550 251 G N 0.514 109.336 108.800 0.037 0.000 2.498 251 G HA2 -0.186 3.774 3.960 0.000 0.000 0.245 251 G HA3 -0.186 3.774 3.960 0.000 0.000 0.245 251 G C -1.117 173.759 174.900 -0.040 0.000 1.204 251 G CA -0.426 44.596 45.100 -0.131 0.000 0.933 251 G HN 0.657 nan 8.290 nan 0.000 0.574 252 Y N 1.643 121.990 120.300 0.078 0.000 2.425 252 Y HA 0.391 4.941 4.550 0.000 0.000 0.331 252 Y C 1.785 177.668 175.900 -0.027 0.000 1.157 252 Y CA 0.974 59.092 58.100 0.030 0.000 1.372 252 Y CB 0.858 39.324 38.460 0.010 0.000 1.253 252 Y HN 2.097 nan 8.280 nan 0.000 0.536 253 G N 1.196 110.033 108.800 0.062 0.000 2.195 253 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 253 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 253 G C -0.638 173.953 174.900 -0.515 0.000 0.984 253 G CA -0.300 44.662 45.100 -0.230 0.000 0.633 253 G HN 0.523 nan 8.290 nan 0.000 0.525 254 Y N 0.947 121.256 120.300 0.015 0.000 2.346 254 Y HA 0.610 5.160 4.550 0.000 0.000 0.332 254 Y C 0.152 176.013 175.900 -0.065 0.000 0.985 254 Y CA -0.604 57.464 58.100 -0.053 0.000 1.112 254 Y CB 2.230 40.717 38.460 0.046 0.000 1.170 254 Y HN 0.098 nan 8.280 nan 0.000 0.447 255 T N 2.386 116.884 114.554 -0.094 0.000 2.786 255 T HA 0.313 4.664 4.350 0.000 0.000 0.283 255 T C -1.095 173.481 174.700 -0.207 0.000 0.992 255 T CA -0.714 61.289 62.100 -0.163 0.000 0.954 255 T CB 0.449 69.002 68.868 -0.524 0.000 0.934 255 T HN 0.394 nan 8.240 nan 0.000 0.440 256 W N 3.140 124.414 121.300 -0.042 0.000 2.391 256 W HA 0.655 5.315 4.660 0.000 0.000 0.311 256 W C -0.295 176.245 176.519 0.035 0.000 1.087 256 W CA -0.883 56.480 57.345 0.029 0.000 1.209 256 W CB 0.673 30.183 29.460 0.083 0.000 1.273 256 W HN 0.452 nan 8.180 nan 0.000 0.482 257 I N 3.756 124.456 120.570 0.218 0.000 2.493 257 I HA 0.626 4.796 4.170 0.000 0.000 0.298 257 I C -0.538 175.707 176.117 0.213 0.000 0.998 257 I CA -1.242 60.166 61.300 0.180 0.000 1.137 257 I CB 1.627 39.681 38.000 0.090 0.000 1.310 257 I HN 0.019 nan 8.210 nan 0.000 0.445 258 V N 6.667 126.682 119.914 0.169 0.000 3.087 258 V HA 0.517 4.637 4.120 0.000 0.000 0.306 258 V C -2.488 173.633 176.094 0.044 0.000 1.187 258 V CA -1.767 60.598 62.300 0.109 0.000 0.999 258 V CB 3.338 35.234 31.823 0.121 0.000 1.049 258 V HN 0.524 nan 8.190 nan 0.000 0.431 259 P HA 0.273 nan 4.420 nan 0.000 0.278 259 P C 0.605 177.883 177.300 -0.037 0.000 1.258 259 P CA -0.110 62.979 63.100 -0.019 0.000 0.811 259 P CB 1.053 32.718 31.700 -0.058 0.000 1.063 260 S N 1.269 116.967 115.700 -0.004 0.000 2.402 260 S HA -0.157 4.313 4.470 0.000 0.000 0.233 260 S C 1.602 176.202 174.600 -0.000 0.000 1.030 260 S CA 1.718 59.926 58.200 0.013 0.000 1.003 260 S CB -1.236 62.012 63.200 0.081 0.000 0.813 260 S HN 0.529 nan 8.310 nan 0.000 0.477 261 L N -0.438 120.769 121.223 -0.026 0.000 2.201 261 L HA 0.104 4.444 4.340 0.000 0.000 0.212 261 L C 2.089 178.920 176.870 -0.064 0.000 1.105 261 L CA 1.181 55.992 54.840 -0.048 0.000 0.775 261 L CB -0.684 41.318 42.059 -0.096 0.000 0.913 261 L HN 0.151 nan 8.230 nan 0.000 0.440 262 V N 0.956 120.821 119.914 -0.082 0.000 2.548 262 V HA -0.144 3.976 4.120 0.000 0.000 0.249 262 V C 3.037 179.216 176.094 0.140 0.000 1.055 262 V CA 1.487 63.782 62.300 -0.009 0.000 1.065 262 V CB -0.826 30.950 31.823 -0.078 0.000 0.681 262 V HN 0.603 nan 8.190 nan 0.000 0.462 263 A N -0.517 122.318 122.820 0.025 0.000 1.825 263 A HA 0.357 4.677 4.320 0.000 0.000 0.214 263 A C 1.849 179.475 177.584 0.069 0.000 1.206 263 A CA 1.970 53.986 52.037 -0.035 0.000 0.609 263 A CB -1.106 17.659 19.000 -0.391 0.000 0.851 263 A HN 1.091 nan 8.150 nan 0.000 0.445 264 G N -0.735 108.074 108.800 0.014 0.000 2.512 264 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 264 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 264 G C -0.244 174.672 174.900 0.027 0.000 1.199 264 G CA 0.341 45.460 45.100 0.031 0.000 0.941 264 G HN 0.957 nan 8.290 nan 0.000 0.569 265 D N 1.491 121.909 120.400 0.031 0.000 2.389 265 D HA 0.365 5.005 4.640 0.000 0.000 0.263 265 D C 2.053 178.402 176.300 0.082 0.000 1.255 265 D CA 1.075 55.098 54.000 0.038 0.000 0.914 265 D CB 0.544 41.364 40.800 0.033 0.000 1.116 265 D HN 0.795 nan 8.370 nan 0.000 0.502 266 T N 0.088 114.677 114.554 0.059 0.000 3.085 266 T HA -0.081 4.269 4.350 0.000 0.000 0.263 266 T C 0.973 175.847 174.700 0.289 0.000 1.127 266 T CA 0.255 62.463 62.100 0.180 0.000 1.103 266 T CB 0.116 69.041 68.868 0.094 0.000 0.921 266 T HN 0.242 nan 8.240 nan 0.000 0.510 267 D N 1.667 122.144 120.400 0.129 0.000 2.347 267 D HA 0.039 4.679 4.640 0.000 0.000 0.215 267 D C 0.206 176.564 176.300 0.095 0.000 0.976 267 D CA 0.692 54.752 54.000 0.100 0.000 0.884 267 D CB -0.042 40.780 40.800 0.035 0.000 0.915 267 D HN 0.373 nan 8.370 nan 0.000 0.526 268 T N 1.149 115.769 114.554 0.109 0.000 2.853 268 T HA 0.368 4.719 4.350 0.000 0.000 0.317 268 T C -0.049 174.699 174.700 0.080 0.000 1.059 268 T CA -0.466 61.670 62.100 0.061 0.000 0.954 268 T CB 1.696 70.579 68.868 0.025 0.000 0.994 268 T HN -0.286 nan 8.240 nan 0.000 0.479 269 V N 6.075 126.005 119.914 0.027 0.000 2.311 269 V HA 0.303 4.423 4.120 0.000 0.000 0.275 269 V C -2.119 173.827 176.094 -0.245 0.000 1.022 269 V CA -2.248 60.019 62.300 -0.055 0.000 0.830 269 V CB 0.640 32.448 31.823 -0.026 0.000 1.012 269 V HN 0.611 nan 8.190 nan 0.000 0.452 270 P HA 0.033 nan 4.420 nan 0.000 0.260 270 P C 1.131 178.249 177.300 -0.303 0.000 1.172 270 P CA 0.414 63.220 63.100 -0.491 0.000 0.760 270 P CB 0.540 31.719 31.700 -0.868 0.000 0.773 271 S N 2.336 117.938 115.700 -0.163 0.000 2.441 271 S HA -0.213 4.257 4.470 0.000 0.000 0.242 271 S C 1.256 175.817 174.600 -0.066 0.000 1.018 271 S CA 1.307 59.449 58.200 -0.098 0.000 0.988 271 S CB -0.471 62.687 63.200 -0.070 0.000 0.778 271 S HN 0.651 nan 8.310 nan 0.000 0.498 272 E N 0.159 120.335 120.200 -0.039 0.000 2.474 272 E HA 0.094 4.445 4.350 0.000 0.000 0.194 272 E C -0.342 176.353 176.600 0.158 0.000 1.041 272 E CA -0.126 56.304 56.400 0.049 0.000 0.874 272 E CB -0.227 29.524 29.700 0.084 0.000 0.914 272 E HN 0.378 nan 8.360 nan 0.000 0.498 273 F N 3.626 123.521 119.950 -0.091 0.000 2.538 273 F HA 0.218 4.745 4.527 0.000 0.000 0.371 273 F C -1.905 173.636 175.800 -0.432 0.000 1.087 273 F CA -3.183 54.650 58.000 -0.278 0.000 1.250 273 F CB 0.074 39.001 39.000 -0.122 0.000 1.110 273 F HN -0.149 nan 8.300 nan 0.000 0.570 274 P HA 0.142 nan 4.420 nan 0.000 0.281 274 P C -0.461 176.650 177.300 -0.315 0.000 1.252 274 P CA -0.476 62.368 63.100 -0.426 0.000 0.778 274 P CB 0.329 31.687 31.700 -0.569 0.000 0.895 275 T N -0.374 114.038 114.554 -0.236 0.000 2.933 275 T HA 0.299 4.649 4.350 0.000 0.000 0.306 275 T C 1.048 175.657 174.700 -0.152 0.000 1.045 275 T CA 0.433 62.412 62.100 -0.202 0.000 1.143 275 T CB -0.598 68.170 68.868 -0.168 0.000 1.003 275 T HN 0.892 nan 8.240 nan 0.000 0.540 276 G N 1.414 110.156 108.800 -0.097 0.000 2.270 276 G HA2 -0.062 3.898 3.960 0.000 0.000 0.224 276 G HA3 -0.062 3.898 3.960 0.000 0.000 0.224 276 G C -0.468 174.480 174.900 0.078 0.000 1.079 276 G CA -0.143 44.971 45.100 0.024 0.000 0.807 276 G HN 1.117 nan 8.290 nan 0.000 0.492 277 L N 0.603 121.850 121.223 0.041 0.000 2.313 277 L HA 0.876 5.216 4.340 0.000 0.000 0.283 277 L C -0.016 177.063 176.870 0.349 0.000 1.013 277 L CA -1.196 53.717 54.840 0.122 0.000 0.816 277 L CB 1.172 43.202 42.059 -0.048 0.000 1.236 277 L HN 0.162 nan 8.230 nan 0.000 0.419 278 I N 3.683 124.470 120.570 0.362 0.000 2.460 278 I HA 0.636 4.806 4.170 0.000 0.000 0.298 278 I C -0.027 176.274 176.117 0.306 0.000 0.989 278 I CA -0.300 61.239 61.300 0.399 0.000 1.173 278 I CB 1.908 40.103 38.000 0.325 0.000 1.338 278 I HN 0.621 nan 8.210 nan 0.000 0.456 279 S N 3.683 119.521 115.700 0.230 0.000 2.536 279 S HA 0.598 5.068 4.470 0.000 0.000 0.271 279 S C -0.733 173.880 174.600 0.022 0.000 1.134 279 S CA -0.589 57.647 58.200 0.061 0.000 0.897 279 S CB 1.515 64.623 63.200 -0.153 0.000 1.094 279 S HN 0.282 nan 8.310 nan 0.000 0.473 280 V N 2.988 122.912 119.914 0.016 0.000 3.051 280 V HA 0.689 4.809 4.120 0.000 0.000 0.306 280 V C 0.585 176.693 176.094 0.023 0.000 1.083 280 V CA 0.071 62.379 62.300 0.013 0.000 1.104 280 V CB 1.445 33.267 31.823 -0.002 0.000 1.027 280 V HN 0.875 nan 8.190 nan 0.000 0.483 281 S N 1.334 117.091 115.700 0.095 0.000 2.552 281 S HA 0.580 5.050 4.470 0.000 0.000 0.272 281 S C -1.238 173.610 174.600 0.412 0.000 1.150 281 S CA -0.393 57.933 58.200 0.210 0.000 0.849 281 S CB 1.351 64.677 63.200 0.210 0.000 1.113 281 S HN 0.653 nan 8.310 nan 0.000 0.458 282 Y N 1.891 122.377 120.300 0.311 0.000 2.830 282 Y HA 0.357 4.907 4.550 0.000 0.000 0.248 282 Y C 0.088 176.217 175.900 0.380 0.000 1.119 282 Y CA -0.425 57.892 58.100 0.363 0.000 1.164 282 Y CB 0.553 39.191 38.460 0.296 0.000 1.237 282 Y HN 0.710 nan 8.280 nan 0.000 0.598 283 D N 2.217 122.846 120.400 0.383 0.000 3.032 283 D HA 0.076 4.716 4.640 0.000 0.000 0.241 283 D C -0.291 175.872 176.300 -0.229 0.000 1.196 283 D CA 0.566 54.639 54.000 0.122 0.000 0.927 283 D CB -0.534 40.283 40.800 0.029 0.000 1.129 283 D HN 0.503 nan 8.370 nan 0.000 0.458 284 E N -0.554 119.552 120.200 -0.155 0.000 2.246 284 E HA -0.250 4.100 4.350 0.000 0.000 0.211 284 E C -0.150 176.298 176.600 -0.253 0.000 1.278 284 E CA 0.054 56.306 56.400 -0.247 0.000 0.694 284 E CB -1.306 28.157 29.700 -0.395 0.000 1.166 284 E HN 0.586 nan 8.360 nan 0.000 0.370 285 W N 0.201 121.497 121.300 -0.006 0.000 2.619 285 W HA 0.036 4.696 4.660 0.000 0.000 0.309 285 W C 2.180 178.721 176.519 0.037 0.000 1.126 285 W CA 1.164 58.528 57.345 0.031 0.000 1.472 285 W CB -0.091 29.404 29.460 0.057 0.000 1.164 285 W HN 0.155 nan 8.180 nan 0.000 0.503 286 D N -1.842 118.742 120.400 0.307 0.000 2.301 286 D HA -0.050 4.590 4.640 0.000 0.000 0.206 286 D C -0.133 176.291 176.300 0.207 0.000 0.979 286 D CA 0.669 54.792 54.000 0.205 0.000 0.874 286 D CB -0.156 40.746 40.800 0.170 0.000 0.968 286 D HN -0.051 nan 8.370 nan 0.000 0.510 287 Y N 2.537 122.844 120.300 0.013 0.000 2.700 287 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 287 Y C 0.447 176.310 175.900 -0.062 0.000 1.036 287 Y CA -1.323 56.766 58.100 -0.019 0.000 1.287 287 Y CB 0.416 38.830 38.460 -0.078 0.000 1.132 287 Y HN -0.228 nan 8.280 nan 0.000 0.510 288 G N 3.353 112.152 108.800 -0.000 0.000 2.528 288 G HA2 0.248 4.208 3.960 0.000 0.000 0.289 288 G HA3 0.248 4.208 3.960 0.000 0.000 0.289 288 G C 0.622 175.379 174.900 -0.239 0.000 1.192 288 G CA -0.594 44.423 45.100 -0.139 0.000 0.921 288 G HN 0.685 nan 8.290 nan 0.000 0.512 289 L N 1.364 122.431 121.223 -0.260 0.000 2.021 289 L HA -0.046 4.294 4.340 0.000 0.000 0.215 289 L C -0.005 176.772 176.870 -0.156 0.000 1.074 289 L CA 2.249 56.942 54.840 -0.246 0.000 0.760 289 L CB -0.942 40.983 42.059 -0.223 0.000 0.889 289 L HN 0.374 nan 8.230 nan 0.000 0.433 290 P HA -0.065 nan 4.420 nan 0.000 0.221 290 P C 1.339 178.642 177.300 0.006 0.000 1.150 290 P CA 1.628 64.708 63.100 -0.033 0.000 0.800 290 P CB -0.108 31.588 31.700 -0.007 0.000 0.787 291 A N -0.280 122.540 122.820 0.001 0.000 1.970 291 A HA -0.087 4.234 4.320 0.000 0.000 0.216 291 A C 2.195 179.826 177.584 0.080 0.000 1.170 291 A CA 0.851 52.957 52.037 0.115 0.000 0.645 291 A CB -0.704 18.437 19.000 0.236 0.000 0.816 291 A HN 0.042 nan 8.150 nan 0.000 0.447 292 R N -0.567 119.806 120.500 -0.212 0.000 2.092 292 R HA -0.051 4.289 4.340 0.000 0.000 0.231 292 R C 1.983 178.258 176.300 -0.042 0.000 1.119 292 R CA 1.381 57.359 56.100 -0.203 0.000 0.970 292 R CB -0.492 29.564 30.300 -0.407 0.000 0.864 292 R HN 0.370 nan 8.270 nan 0.000 0.440 293 V N 1.114 120.991 119.914 -0.063 0.000 2.307 293 V HA -0.244 3.876 4.120 0.000 0.000 0.245 293 V C 2.497 178.615 176.094 0.041 0.000 1.045 293 V CA 1.782 64.064 62.300 -0.030 0.000 1.024 293 V CB -0.559 31.242 31.823 -0.036 0.000 0.651 293 V HN 0.311 nan 8.190 nan 0.000 0.449 294 R N 0.044 120.603 120.500 0.098 0.000 2.133 294 R HA -0.243 4.098 4.340 0.000 0.000 0.247 294 R C 1.903 178.268 176.300 0.108 0.000 1.151 294 R CA 2.352 58.559 56.100 0.178 0.000 0.971 294 R CB -0.323 30.115 30.300 0.229 0.000 0.866 294 R HN 0.505 nan 8.270 nan 0.000 0.447 295 D N -0.945 119.542 120.400 0.145 0.000 2.137 295 D HA -0.014 4.626 4.640 0.000 0.000 0.202 295 D C 1.737 178.096 176.300 0.098 0.000 0.970 295 D CA 1.362 55.438 54.000 0.127 0.000 0.837 295 D CB -0.510 40.541 40.800 0.419 0.000 0.981 295 D HN 0.463 nan 8.370 nan 0.000 0.475 296 G N 1.307 110.210 108.800 0.172 0.000 2.476 296 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 296 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 296 G C 1.733 176.594 174.900 -0.065 0.000 1.164 296 G CA 0.529 45.691 45.100 0.104 0.000 0.768 296 G HN 0.285 nan 8.290 nan 0.000 0.560 297 I N 1.319 121.793 120.570 -0.160 0.000 2.361 297 I HA -0.176 3.994 4.170 0.000 0.000 0.251 297 I C 3.225 178.977 176.117 -0.608 0.000 1.133 297 I CA 0.948 62.028 61.300 -0.368 0.000 1.413 297 I CB -0.290 37.457 38.000 -0.422 0.000 1.073 297 I HN 0.269 nan 8.210 nan 0.000 0.424 298 A N 1.206 123.671 122.820 -0.593 0.000 1.897 298 A HA -0.090 4.230 4.320 0.000 0.000 0.215 298 A C 2.281 179.637 177.584 -0.381 0.000 1.181 298 A CA 1.081 52.692 52.037 -0.710 0.000 0.620 298 A CB -0.579 17.561 19.000 -1.433 0.000 0.821 298 A HN 0.317 nan 8.150 nan 0.000 0.443 299 I N -0.121 120.314 120.570 -0.225 0.000 2.113 299 I HA -0.274 3.896 4.170 0.000 0.000 0.238 299 I C 2.282 178.347 176.117 -0.087 0.000 1.070 299 I CA 1.530 62.785 61.300 -0.075 0.000 1.332 299 I CB -0.375 37.667 38.000 0.070 0.000 1.044 299 I HN 0.275 nan 8.210 nan 0.000 0.402 300 I N 0.191 120.698 120.570 -0.105 0.000 2.335 300 I HA -0.267 3.903 4.170 0.000 0.000 0.251 300 I C 2.326 178.360 176.117 -0.138 0.000 1.129 300 I CA 1.528 62.767 61.300 -0.101 0.000 1.402 300 I CB -0.531 37.412 38.000 -0.096 0.000 1.069 300 I HN 0.281 nan 8.210 nan 0.000 0.424 301 T N -0.713 113.710 114.554 -0.219 0.000 3.009 301 T HA -0.055 4.295 4.350 0.000 0.000 0.258 301 T C 1.883 176.505 174.700 -0.129 0.000 1.063 301 T CA 1.260 63.231 62.100 -0.215 0.000 1.139 301 T CB -0.034 68.605 68.868 -0.382 0.000 0.890 301 T HN 0.304 nan 8.240 nan 0.000 0.471 302 T N 2.056 116.546 114.554 -0.108 0.000 2.821 302 T HA 0.035 4.385 4.350 0.000 0.000 0.267 302 T C 2.405 177.059 174.700 -0.075 0.000 1.046 302 T CA 1.076 63.151 62.100 -0.042 0.000 1.139 302 T CB -0.387 68.485 68.868 0.006 0.000 0.871 302 T HN 0.396 nan 8.240 nan 0.000 0.454 303 A N 1.492 124.271 122.820 -0.068 0.000 1.898 303 A HA 0.208 4.528 4.320 0.000 0.000 0.216 303 A C 2.632 180.134 177.584 -0.136 0.000 1.181 303 A CA 1.709 53.715 52.037 -0.052 0.000 0.620 303 A CB -1.073 17.936 19.000 0.015 0.000 0.819 303 A HN 0.491 nan 8.150 nan 0.000 0.442 304 A N -0.787 121.965 122.820 -0.114 0.000 1.969 304 A HA -0.029 4.291 4.320 0.000 0.000 0.218 304 A C 2.420 179.912 177.584 -0.154 0.000 1.169 304 A CA 1.979 53.939 52.037 -0.128 0.000 0.635 304 A CB -0.691 18.252 19.000 -0.096 0.000 0.810 304 A HN 0.433 nan 8.150 nan 0.000 0.445 305 S N 0.079 115.699 115.700 -0.134 0.000 2.355 305 S HA -0.118 4.352 4.470 0.000 0.000 0.222 305 S C 1.600 176.092 174.600 -0.179 0.000 1.031 305 S CA 1.317 59.452 58.200 -0.110 0.000 0.993 305 S CB -0.370 62.802 63.200 -0.047 0.000 0.859 305 S HN 0.607 nan 8.310 nan 0.000 0.453 306 D N 1.188 121.418 120.400 -0.285 0.000 2.144 306 D HA -0.085 4.555 4.640 0.000 0.000 0.199 306 D C 1.793 177.683 176.300 -0.684 0.000 0.984 306 D CA 0.823 54.551 54.000 -0.452 0.000 0.834 306 D CB -0.296 40.172 40.800 -0.552 0.000 0.955 306 D HN 0.372 nan 8.370 nan 0.000 0.465 307 M N -0.071 119.063 119.600 -0.777 0.000 2.123 307 M HA -0.099 4.382 4.480 0.000 0.000 0.263 307 M C 1.923 178.101 176.300 -0.202 0.000 1.069 307 M CA 0.968 55.967 55.300 -0.501 0.000 1.133 307 M CB 0.007 32.422 32.600 -0.308 0.000 1.356 307 M HN 0.015 nan 8.290 nan 0.000 0.415 308 L N 0.129 121.239 121.223 -0.188 0.000 2.079 308 L HA -0.171 4.169 4.340 0.000 0.000 0.210 308 L C 2.504 179.358 176.870 -0.028 0.000 1.081 308 L CA 2.296 57.086 54.840 -0.082 0.000 0.752 308 L CB -1.038 40.986 42.059 -0.059 0.000 0.896 308 L HN 0.554 nan 8.230 nan 0.000 0.433 309 S N -0.689 114.972 115.700 -0.064 0.000 2.351 309 S HA -0.243 4.227 4.470 0.000 0.000 0.220 309 S C 1.897 176.496 174.600 -0.001 0.000 1.035 309 S CA 1.894 60.074 58.200 -0.033 0.000 1.031 309 S CB -0.316 62.847 63.200 -0.061 0.000 0.928 309 S HN 0.681 nan 8.310 nan 0.000 0.433 310 E N -1.154 119.056 120.200 0.018 0.000 2.170 310 E HA -0.030 4.320 4.350 0.000 0.000 0.191 310 E C 1.180 177.725 176.600 -0.092 0.000 0.981 310 E CA 0.893 57.292 56.400 -0.002 0.000 0.830 310 E CB 0.007 29.746 29.700 0.065 0.000 0.775 310 E HN 0.690 nan 8.360 nan 0.000 0.470 311 H N -1.117 117.980 119.070 0.045 0.000 2.784 311 H HA 0.309 4.865 4.556 0.000 0.000 0.273 311 H C 0.773 176.264 175.328 0.272 0.000 1.112 311 H CA 0.529 56.670 56.048 0.154 0.000 1.162 311 H CB 0.999 30.805 29.762 0.074 0.000 1.586 311 H HN 0.150 nan 8.280 nan 0.000 0.548 312 S N -0.059 115.782 115.700 0.235 0.000 3.402 312 S HA -0.199 4.271 4.470 0.000 0.000 0.329 312 S C 0.369 175.179 174.600 0.350 0.000 1.194 312 S CA 1.529 59.862 58.200 0.222 0.000 0.951 312 S CB -2.553 60.756 63.200 0.183 0.000 0.975 312 S HN 0.631 nan 8.310 nan 0.000 0.574 313 F N -2.792 117.209 119.950 0.085 0.000 2.773 313 F HA 0.856 5.384 4.527 0.000 0.000 0.314 313 F C -1.196 174.620 175.800 0.026 0.000 1.160 313 F CA -1.631 56.400 58.000 0.051 0.000 0.920 313 F CB 1.071 40.103 39.000 0.053 0.000 1.323 313 F HN 0.060 nan 8.300 nan 0.000 0.457 314 I N 2.052 122.604 120.570 -0.029 0.000 2.619 314 I HA 0.398 4.569 4.170 0.000 0.000 0.292 314 I C -2.495 173.638 176.117 0.027 0.000 1.100 314 I CA -2.178 59.046 61.300 -0.126 0.000 1.043 314 I CB 2.701 40.672 38.000 -0.049 0.000 1.239 314 I HN 0.444 nan 8.210 nan 0.000 0.420 315 P HA 0.102 nan 4.420 nan 0.000 0.264 315 P C -0.139 177.192 177.300 0.051 0.000 1.179 315 P CA 0.259 63.385 63.100 0.044 0.000 0.763 315 P CB 0.344 32.032 31.700 -0.019 0.000 0.806 316 E N 4.025 124.266 120.200 0.068 0.000 2.371 316 E HA 0.293 4.643 4.350 0.000 0.000 0.257 316 E C -2.402 174.208 176.600 0.016 0.000 1.134 316 E CA -1.815 54.611 56.400 0.044 0.000 0.919 316 E CB -1.304 28.423 29.700 0.045 0.000 1.025 316 E HN 0.375 nan 8.360 nan 0.000 0.438 317 P HA 0.283 nan 4.420 nan 0.000 0.276 317 P C -1.028 176.265 177.300 -0.013 0.000 1.243 317 P CA -0.279 62.817 63.100 -0.007 0.000 0.768 317 P CB 0.726 32.422 31.700 -0.006 0.000 0.856 318 K N 1.302 121.686 120.400 -0.027 0.000 2.118 318 K HA 0.454 4.774 4.320 0.000 0.000 0.267 318 K C 0.651 177.223 176.600 -0.047 0.000 0.991 318 K CA -0.014 56.250 56.287 -0.039 0.000 0.916 318 K CB 0.609 33.075 32.500 -0.057 0.000 1.041 318 K HN 0.211 nan 8.250 nan 0.000 0.455 319 S N -0.187 115.487 115.700 -0.043 0.000 2.780 319 S HA 0.179 4.649 4.470 0.000 0.000 0.248 319 S C -0.714 173.860 174.600 -0.044 0.000 1.036 319 S CA -0.560 57.618 58.200 -0.037 0.000 1.061 319 S CB 0.446 63.636 63.200 -0.016 0.000 1.037 319 S HN 0.456 nan 8.310 nan 0.000 0.584 320 S N 0.222 115.879 115.700 -0.072 0.000 2.619 320 S HA 0.255 4.725 4.470 0.000 0.000 0.280 320 S C 0.344 174.825 174.600 -0.199 0.000 1.150 320 S CA -0.707 57.445 58.200 -0.080 0.000 0.978 320 S CB 1.130 64.319 63.200 -0.018 0.000 1.041 320 S HN 0.326 nan 8.310 nan 0.000 0.485 321 c N 1.324 119.700 118.600 -0.374 0.000 2.481 321 c HA 0.072 4.642 4.570 0.000 0.000 0.275 321 c C 1.204 174.887 174.090 -0.679 0.000 1.419 321 c CA 0.422 56.343 56.329 -0.679 0.000 1.773 321 c CB -1.574 40.321 42.510 -1.025 0.000 1.862 321 c HN 0.954 nan 8.230 nan 0.000 0.530 322 Y N -0.530 119.728 120.300 -0.069 0.000 2.972 322 Y HA 0.229 4.779 4.550 0.000 0.000 0.229 322 Y C 1.032 176.921 175.900 -0.018 0.000 0.980 322 Y CA -0.301 57.786 58.100 -0.021 0.000 1.475 322 Y CB -0.680 37.791 38.460 0.019 0.000 1.459 322 Y HN -0.066 nan 8.280 nan 0.000 0.460 323 N N 2.227 121.037 118.700 0.184 0.000 2.892 323 N HA 0.032 4.772 4.740 0.000 0.000 0.300 323 N C -0.547 174.986 175.510 0.039 0.000 1.211 323 N CA 0.352 53.456 53.050 0.090 0.000 1.158 323 N CB -0.538 37.995 38.487 0.076 0.000 1.455 323 N HN 0.295 nan 8.380 nan 0.000 0.524 324 T N -3.805 110.760 114.554 0.018 0.000 3.005 324 T HA 0.152 4.502 4.350 0.000 0.000 0.323 324 T C 1.309 176.005 174.700 -0.007 0.000 1.131 324 T CA -0.616 61.474 62.100 -0.016 0.000 0.977 324 T CB -0.571 68.265 68.868 -0.052 0.000 1.055 324 T HN 0.571 nan 8.240 nan 0.000 0.562 325 H N 0.674 119.743 119.070 -0.002 0.000 2.566 325 H HA 0.073 4.629 4.556 0.000 0.000 0.285 325 H C 1.034 176.360 175.328 -0.004 0.000 1.041 325 H CA 0.853 56.901 56.048 -0.000 0.000 1.207 325 H CB -0.589 29.175 29.762 0.002 0.000 1.353 325 H HN 0.709 nan 8.280 nan 0.000 0.604 326 E N 0.862 121.053 120.200 -0.015 0.000 2.127 326 E HA 0.163 4.513 4.350 0.000 0.000 0.295 326 E C 0.094 176.688 176.600 -0.011 0.000 1.155 326 E CA 0.186 56.574 56.400 -0.020 0.000 1.201 326 E CB -0.198 29.475 29.700 -0.045 0.000 1.083 326 E HN 0.647 nan 8.360 nan 0.000 0.472 327 K N 1.236 121.638 120.400 0.003 0.000 3.147 327 K HA 0.218 4.538 4.320 0.000 0.000 0.214 327 K C 0.818 177.436 176.600 0.030 0.000 1.221 327 K CA -0.116 56.180 56.287 0.014 0.000 1.117 327 K CB 0.696 33.205 32.500 0.014 0.000 1.278 327 K HN 0.126 nan 8.250 nan 0.000 0.479 328 R N 1.207 121.724 120.500 0.027 0.000 2.752 328 R HA 0.183 4.523 4.340 0.000 0.000 0.279 328 R C 1.100 177.434 176.300 0.056 0.000 1.212 328 R CA 0.087 56.215 56.100 0.047 0.000 1.169 328 R CB -1.378 28.942 30.300 0.033 0.000 1.286 328 R HN 0.360 nan 8.270 nan 0.000 0.564 329 I N -0.658 119.948 120.570 0.059 0.000 2.264 329 I HA -0.283 3.887 4.170 0.000 0.000 0.248 329 I C 2.410 178.584 176.117 0.096 0.000 1.111 329 I CA 1.604 62.938 61.300 0.058 0.000 1.382 329 I CB -0.170 37.864 38.000 0.056 0.000 1.060 329 I HN 0.569 nan 8.210 nan 0.000 0.418 330 Y N 1.728 122.041 120.300 0.022 0.000 2.145 330 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 330 Y C 2.585 178.513 175.900 0.047 0.000 1.145 330 Y CA 1.624 59.744 58.100 0.033 0.000 1.148 330 Y CB -0.545 37.942 38.460 0.044 0.000 0.981 330 Y HN 0.185 nan 8.280 nan 0.000 0.507 331 Q N -0.197 119.552 119.800 -0.085 0.000 1.948 331 Q HA -0.269 4.071 4.340 0.000 0.000 0.205 331 Q C 2.546 178.449 176.000 -0.163 0.000 0.992 331 Q CA 2.448 58.183 55.803 -0.112 0.000 0.849 331 Q CB -0.655 28.143 28.738 0.099 0.000 0.918 331 Q HN 0.603 nan 8.270 nan 0.000 0.421 332 S N 1.208 116.861 115.700 -0.079 0.000 2.422 332 S HA -0.352 4.118 4.470 0.000 0.000 0.248 332 S C 1.522 176.055 174.600 -0.111 0.000 1.069 332 S CA 2.205 60.359 58.200 -0.077 0.000 1.214 332 S CB -1.121 62.052 63.200 -0.044 0.000 1.122 332 S HN 0.464 nan 8.310 nan 0.000 0.432 333 N N 0.566 119.201 118.700 -0.108 0.000 2.242 333 N HA -0.219 4.521 4.740 0.000 0.000 0.193 333 N C 1.891 177.292 175.510 -0.182 0.000 1.000 333 N CA 1.835 54.819 53.050 -0.109 0.000 0.885 333 N CB -0.295 38.153 38.487 -0.066 0.000 0.988 333 N HN 0.536 nan 8.380 nan 0.000 0.444 334 M N 0.668 120.101 119.600 -0.279 0.000 2.098 334 M HA -0.058 4.422 4.480 0.000 0.000 0.262 334 M C 2.126 178.243 176.300 -0.305 0.000 1.072 334 M CA 1.060 56.142 55.300 -0.363 0.000 1.133 334 M CB -0.012 32.292 32.600 -0.494 0.000 1.344 334 M HN 0.153 nan 8.290 nan 0.000 0.414 335 L N 0.109 121.230 121.223 -0.170 0.000 1.997 335 L HA -0.350 3.990 4.340 0.000 0.000 0.216 335 L C 1.971 178.814 176.870 -0.045 0.000 1.074 335 L CA 2.111 56.935 54.840 -0.027 0.000 0.763 335 L CB -0.668 41.371 42.059 -0.032 0.000 0.890 335 L HN 0.460 nan 8.230 nan 0.000 0.434 336 N N -0.652 118.011 118.700 -0.062 0.000 2.247 336 N HA -0.265 4.476 4.740 0.000 0.000 0.189 336 N C 1.999 177.464 175.510 -0.076 0.000 1.009 336 N CA 1.902 54.948 53.050 -0.008 0.000 0.872 336 N CB -0.027 38.473 38.487 0.022 0.000 0.980 336 N HN 0.294 nan 8.380 nan 0.000 0.436 337 R N -0.611 119.743 120.500 -0.242 0.000 2.115 337 R HA -0.096 4.244 4.340 0.000 0.000 0.230 337 R C 1.799 177.939 176.300 -0.266 0.000 1.111 337 R CA 1.768 57.676 56.100 -0.319 0.000 0.976 337 R CB -1.627 28.357 30.300 -0.526 0.000 0.870 337 R HN 0.430 nan 8.270 nan 0.000 0.445 338 Y N 0.566 120.840 120.300 -0.043 0.000 2.231 338 Y HA 0.196 4.746 4.550 0.000 0.000 0.294 338 Y C 2.312 178.177 175.900 -0.058 0.000 1.120 338 Y CA 0.547 58.620 58.100 -0.044 0.000 1.141 338 Y CB -0.549 37.875 38.460 -0.060 0.000 1.022 338 Y HN 0.020 nan 8.280 nan 0.000 0.523 339 L N -0.648 120.610 121.223 0.059 0.000 2.137 339 L HA -0.261 4.080 4.340 0.000 0.000 0.213 339 L C 1.883 178.684 176.870 -0.115 0.000 1.085 339 L CA 1.041 55.826 54.840 -0.091 0.000 0.760 339 L CB -0.592 41.316 42.059 -0.252 0.000 0.893 339 L HN 0.203 nan 8.230 nan 0.000 0.434 340 I N -0.301 120.227 120.570 -0.069 0.000 2.928 340 I HA -0.153 4.017 4.170 0.000 0.000 0.266 340 I C 1.523 177.662 176.117 0.037 0.000 1.234 340 I CA 1.123 62.419 61.300 -0.006 0.000 1.483 340 I CB -0.525 37.490 38.000 0.026 0.000 1.097 340 I HN 0.242 nan 8.210 nan 0.000 0.455 341 N N -0.869 117.853 118.700 0.036 0.000 2.241 341 N HA 0.119 4.859 4.740 0.000 0.000 0.238 341 N C -0.477 175.057 175.510 0.040 0.000 1.244 341 N CA -0.010 53.063 53.050 0.037 0.000 0.880 341 N CB 0.609 39.131 38.487 0.058 0.000 1.179 341 N HN -0.167 nan 8.380 nan 0.000 0.513 342 V N 0.606 120.537 119.914 0.029 0.000 2.673 342 V HA 0.180 4.300 4.120 0.000 0.000 0.303 342 V C 0.725 176.846 176.094 0.045 0.000 1.046 342 V CA 0.284 62.609 62.300 0.042 0.000 1.126 342 V CB 1.123 32.965 31.823 0.032 0.000 0.934 342 V HN 0.205 nan 8.190 nan 0.000 0.487 343 T N 5.174 119.782 114.554 0.090 0.000 2.886 343 T HA 0.671 5.021 4.350 0.000 0.000 0.292 343 T C -1.454 173.374 174.700 0.212 0.000 1.012 343 T CA -0.401 61.765 62.100 0.110 0.000 0.982 343 T CB 0.754 69.663 68.868 0.067 0.000 1.018 343 T HN 0.504 nan 8.240 nan 0.000 0.451 344 F N 3.312 123.271 119.950 0.015 0.000 2.605 344 F HA 0.424 4.951 4.527 0.000 0.000 0.320 344 F C 0.242 176.059 175.800 0.030 0.000 1.159 344 F CA -0.789 57.230 58.000 0.032 0.000 0.999 344 F CB 1.429 40.453 39.000 0.039 0.000 1.258 344 F HN 0.840 nan 8.300 nan 0.000 0.464 345 E N 4.158 123.980 120.200 -0.631 0.000 2.328 345 E HA -0.253 4.097 4.350 0.000 0.000 0.233 345 E C 1.166 177.660 176.600 -0.176 0.000 1.219 345 E CA 1.069 57.199 56.400 -0.451 0.000 0.717 345 E CB -1.264 28.100 29.700 -0.560 0.000 1.210 345 E HN 1.367 nan 8.360 nan 0.000 0.381 346 G N -0.105 108.636 108.800 -0.099 0.000 2.284 346 G HA2 -0.413 3.548 3.960 0.000 0.000 0.261 346 G HA3 -0.413 3.548 3.960 0.000 0.000 0.261 346 G C 0.425 175.308 174.900 -0.028 0.000 0.997 346 G CA 0.568 45.638 45.100 -0.051 0.000 0.621 346 G HN 0.329 nan 8.290 nan 0.000 0.534 347 R N 1.049 121.543 120.500 -0.011 0.000 2.491 347 R HA 0.355 4.695 4.340 0.000 0.000 0.283 347 R C -0.686 175.628 176.300 0.023 0.000 1.072 347 R CA -0.137 55.966 56.100 0.005 0.000 1.048 347 R CB 0.487 30.803 30.300 0.027 0.000 0.983 347 R HN 0.226 nan 8.270 nan 0.000 0.450 348 D N 3.693 124.094 120.400 0.001 0.000 2.380 348 D HA 0.075 4.715 4.640 0.000 0.000 0.230 348 D C 0.205 176.474 176.300 -0.052 0.000 1.154 348 D CA -0.088 53.919 54.000 0.012 0.000 0.859 348 D CB 0.667 41.506 40.800 0.064 0.000 1.045 348 D HN 0.399 nan 8.370 nan 0.000 0.495 349 L N 2.572 123.732 121.223 -0.106 0.000 2.700 349 L HA 0.141 4.481 4.340 0.000 0.000 0.234 349 L C 0.841 177.384 176.870 -0.544 0.000 1.156 349 L CA -0.310 54.355 54.840 -0.291 0.000 0.946 349 L CB -0.228 41.728 42.059 -0.172 0.000 1.216 349 L HN 0.313 nan 8.230 nan 0.000 0.493 350 S N -0.317 115.175 115.700 -0.347 0.000 2.579 350 S HA 0.344 4.814 4.470 0.000 0.000 0.275 350 S C -0.428 173.863 174.600 -0.515 0.000 1.345 350 S CA -0.289 57.722 58.200 -0.314 0.000 1.031 350 S CB 0.496 63.631 63.200 -0.109 0.000 0.892 350 S HN 0.043 nan 8.310 nan 0.000 0.529 351 F N 0.750 120.625 119.950 -0.125 0.000 2.522 351 F HA 0.539 5.066 4.527 0.000 0.000 0.324 351 F C 1.098 176.896 175.800 -0.003 0.000 1.077 351 F CA -0.706 57.256 58.000 -0.064 0.000 0.944 351 F CB 1.947 40.913 39.000 -0.056 0.000 1.175 351 F HN 0.860 nan 8.300 nan 0.000 0.468 352 S N 0.797 116.641 115.700 0.240 0.000 2.617 352 S HA 0.366 4.836 4.470 0.000 0.000 0.259 352 S C 1.138 175.840 174.600 0.171 0.000 1.301 352 S CA 0.066 58.365 58.200 0.165 0.000 0.984 352 S CB 1.091 64.393 63.200 0.169 0.000 0.954 352 S HN 0.807 nan 8.310 nan 0.000 0.572 353 E N 0.319 120.583 120.200 0.107 0.000 2.110 353 E HA -0.135 4.215 4.350 0.000 0.000 0.193 353 E C 1.376 177.977 176.600 0.002 0.000 0.988 353 E CA 1.663 58.102 56.400 0.065 0.000 0.804 353 E CB -1.221 28.505 29.700 0.043 0.000 0.745 353 E HN 0.819 nan 8.360 nan 0.000 0.458 354 D N -0.790 119.610 120.400 -0.001 0.000 2.378 354 D HA 0.149 4.789 4.640 0.000 0.000 0.227 354 D C 1.207 177.235 176.300 -0.453 0.000 1.012 354 D CA 1.052 54.972 54.000 -0.134 0.000 0.905 354 D CB 0.315 41.148 40.800 0.055 0.000 0.895 354 D HN 0.645 nan 8.370 nan 0.000 0.532 355 G N 0.430 109.056 108.800 -0.289 0.000 2.142 355 G HA2 -0.255 3.705 3.960 0.000 0.000 0.225 355 G HA3 -0.255 3.705 3.960 0.000 0.000 0.225 355 G C -0.326 174.389 174.900 -0.307 0.000 1.015 355 G CA -0.301 44.584 45.100 -0.358 0.000 0.716 355 G HN 0.248 nan 8.290 nan 0.000 0.508 356 Y N -0.776 119.638 120.300 0.190 0.000 2.567 356 Y HA 0.689 5.239 4.550 0.000 0.000 0.333 356 Y C 0.690 176.769 175.900 0.298 0.000 1.106 356 Y CA -1.124 57.100 58.100 0.207 0.000 1.157 356 Y CB 0.983 39.496 38.460 0.088 0.000 1.277 356 Y HN 0.196 nan 8.280 nan 0.000 0.490 357 Q N 1.313 121.310 119.800 0.328 0.000 2.332 357 Q HA 0.122 4.462 4.340 0.000 0.000 0.263 357 Q C 0.710 176.627 176.000 -0.139 0.000 0.979 357 Q CA -0.208 55.547 55.803 -0.080 0.000 0.885 357 Q CB 0.690 29.295 28.738 -0.221 0.000 1.218 357 Q HN 0.719 nan 8.270 nan 0.000 0.405 358 M N 2.005 121.413 119.600 -0.319 0.000 2.077 358 M HA -0.093 4.387 4.480 0.000 0.000 0.261 358 M C 0.185 176.145 176.300 -0.566 0.000 1.070 358 M CA 1.576 56.585 55.300 -0.485 0.000 1.125 358 M CB -0.228 31.928 32.600 -0.739 0.000 1.339 358 M HN 0.595 nan 8.290 nan 0.000 0.409 359 H N -0.014 119.011 119.070 -0.075 0.000 2.423 359 H HA 0.421 4.978 4.556 0.000 0.000 0.237 359 H C -2.332 172.971 175.328 -0.042 0.000 1.391 359 H CA -2.001 54.027 56.048 -0.033 0.000 1.453 359 H CB -0.189 29.542 29.762 -0.052 0.000 1.484 359 H HN 0.150 nan 8.280 nan 0.000 0.505 360 P HA 0.288 nan 4.420 nan 0.000 0.284 360 P C 0.149 177.580 177.300 0.219 0.000 1.258 360 P CA -0.671 62.468 63.100 0.065 0.000 0.824 360 P CB 1.039 32.615 31.700 -0.208 0.000 1.038 361 K N 3.089 123.662 120.400 0.288 0.000 2.263 361 K HA 0.385 4.705 4.320 0.000 0.000 0.282 361 K C -0.048 176.798 176.600 0.410 0.000 1.089 361 K CA -0.473 55.981 56.287 0.278 0.000 0.907 361 K CB -0.737 31.847 32.500 0.139 0.000 1.148 361 K HN 0.460 nan 8.250 nan 0.000 0.470 362 L N 1.042 122.508 121.223 0.406 0.000 2.454 362 L HA 0.656 4.996 4.340 0.000 0.000 0.256 362 L C -0.083 176.939 176.870 0.253 0.000 1.136 362 L CA -1.370 53.690 54.840 0.367 0.000 0.804 362 L CB 1.818 44.020 42.059 0.239 0.000 1.181 362 L HN 0.364 nan 8.230 nan 0.000 0.469 363 V N 1.715 121.724 119.914 0.159 0.000 2.588 363 V HA 0.364 4.484 4.120 0.000 0.000 0.304 363 V C -0.329 175.747 176.094 -0.030 0.000 1.042 363 V CA -0.559 61.734 62.300 -0.013 0.000 0.877 363 V CB 2.142 33.792 31.823 -0.288 0.000 0.996 363 V HN 0.365 nan 8.190 nan 0.000 0.425 364 I N 5.872 126.444 120.570 0.004 0.000 2.396 364 I HA 0.492 4.662 4.170 0.000 0.000 0.292 364 I C 0.073 176.201 176.117 0.018 0.000 0.999 364 I CA 0.135 61.465 61.300 0.051 0.000 1.310 364 I CB 1.220 39.306 38.000 0.144 0.000 1.404 364 I HN 0.551 nan 8.210 nan 0.000 0.496 365 I N 4.004 124.618 120.570 0.072 0.000 2.892 365 I HA 0.751 4.921 4.170 0.000 0.000 0.306 365 I C -1.483 174.904 176.117 0.449 0.000 1.078 365 I CA -1.167 60.228 61.300 0.158 0.000 1.032 365 I CB 2.256 40.291 38.000 0.059 0.000 1.229 365 I HN 0.363 nan 8.210 nan 0.000 0.435 366 L N 4.152 125.685 121.223 0.516 0.000 2.386 366 L HA 0.567 4.907 4.340 0.000 0.000 0.271 366 L C -1.400 175.624 176.870 0.257 0.000 0.993 366 L CA -0.698 54.406 54.840 0.439 0.000 0.819 366 L CB 1.913 44.106 42.059 0.223 0.000 1.294 366 L HN 0.692 nan 8.230 nan 0.000 0.414 367 L N 5.362 126.524 121.223 -0.102 0.000 2.312 367 L HA 0.403 4.743 4.340 0.000 0.000 0.287 367 L C -0.138 176.574 176.870 -0.263 0.000 1.091 367 L CA 0.030 54.540 54.840 -0.551 0.000 0.846 367 L CB -0.298 41.226 42.059 -0.891 0.000 1.219 367 L HN 0.896 nan 8.230 nan 0.000 0.439 368 N N 3.243 121.834 118.700 -0.182 0.000 2.364 368 N HA 0.301 5.041 4.740 0.000 0.000 0.264 368 N C 0.979 176.420 175.510 -0.115 0.000 1.263 368 N CA 0.345 53.328 53.050 -0.112 0.000 0.959 368 N CB 0.395 38.853 38.487 -0.048 0.000 1.204 368 N HN 0.309 nan 8.380 nan 0.000 0.550 369 K N -1.273 119.078 120.400 -0.082 0.000 2.147 369 K HA -0.044 4.276 4.320 0.000 0.000 0.205 369 K C 1.928 178.491 176.600 -0.061 0.000 1.049 369 K CA 2.067 58.314 56.287 -0.068 0.000 0.936 369 K CB -1.863 30.612 32.500 -0.042 0.000 0.722 369 K HN 0.861 nan 8.250 nan 0.000 0.446 370 E N 0.915 121.086 120.200 -0.049 0.000 2.416 370 E HA 0.101 4.451 4.350 0.000 0.000 0.189 370 E C 0.607 177.173 176.600 -0.056 0.000 1.091 370 E CA 0.169 56.546 56.400 -0.038 0.000 0.889 370 E CB -0.946 28.746 29.700 -0.014 0.000 1.015 370 E HN 0.562 nan 8.360 nan 0.000 0.479 371 R N -1.626 118.816 120.500 -0.096 0.000 3.387 371 R HA -0.170 4.170 4.340 0.000 0.000 0.254 371 R C 0.422 176.639 176.300 -0.138 0.000 1.006 371 R CA 1.070 57.084 56.100 -0.143 0.000 0.677 371 R CB -2.521 27.707 30.300 -0.120 0.000 1.063 371 R HN 0.604 nan 8.270 nan 0.000 0.453 372 K N 0.393 120.733 120.400 -0.101 0.000 2.259 372 K HA 0.408 4.728 4.320 0.000 0.000 0.249 372 K C -0.715 175.890 176.600 0.008 0.000 0.942 372 K CA -0.517 55.762 56.287 -0.014 0.000 0.816 372 K CB 0.703 33.244 32.500 0.068 0.000 1.155 372 K HN 0.280 nan 8.250 nan 0.000 0.428 373 W N 1.406 122.826 121.300 0.201 0.000 2.238 373 W HA 0.346 5.006 4.660 0.000 0.000 0.321 373 W C 0.875 177.555 176.519 0.269 0.000 1.293 373 W CA 0.307 57.809 57.345 0.262 0.000 1.204 373 W CB 0.870 30.564 29.460 0.390 0.000 1.167 373 W HN 0.768 nan 8.180 nan 0.000 0.553 374 E N 3.393 123.851 120.200 0.430 0.000 2.248 374 E HA 0.351 4.701 4.350 0.000 0.000 0.267 374 E C -0.611 176.054 176.600 0.108 0.000 0.877 374 E CA -0.966 55.577 56.400 0.239 0.000 0.759 374 E CB 1.060 30.864 29.700 0.173 0.000 1.182 374 E HN 0.386 nan 8.360 nan 0.000 0.418 375 R N 2.144 122.618 120.500 -0.043 0.000 2.370 375 R HA 0.126 4.466 4.340 0.000 0.000 0.309 375 R C 0.497 176.786 176.300 -0.019 0.000 1.059 375 R CA 0.015 56.017 56.100 -0.164 0.000 0.981 375 R CB 0.481 30.647 30.300 -0.223 0.000 0.972 375 R HN 0.360 nan 8.270 nan 0.000 0.437 376 V N -0.835 119.108 119.914 0.049 0.000 3.017 376 V HA 0.590 4.710 4.120 0.000 0.000 0.354 376 V C 0.220 176.418 176.094 0.173 0.000 1.389 376 V CA 0.101 62.489 62.300 0.146 0.000 1.163 376 V CB 0.573 32.608 31.823 0.354 0.000 1.178 376 V HN 0.911 nan 8.190 nan 0.000 0.547 377 G N -0.313 108.536 108.800 0.082 0.000 2.321 377 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 377 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 377 G C -1.593 173.353 174.900 0.076 0.000 1.385 377 G CA -0.182 44.984 45.100 0.111 0.000 0.856 377 G HN 0.343 nan 8.290 nan 0.000 0.584 378 K N -0.708 119.765 120.400 0.123 0.000 2.556 378 K HA 0.795 5.115 4.320 0.000 0.000 0.274 378 K C -1.960 174.794 176.600 0.257 0.000 0.966 378 K CA -0.783 55.590 56.287 0.143 0.000 0.865 378 K CB 2.456 35.007 32.500 0.084 0.000 1.444 378 K HN 1.263 nan 8.250 nan 0.000 0.433 379 W N 0.469 121.792 121.300 0.040 0.000 3.425 379 W HA 0.643 5.303 4.660 -0.000 0.000 0.318 379 W C -1.788 174.756 176.519 0.040 0.000 1.201 379 W CA -0.291 57.077 57.345 0.038 0.000 1.212 379 W CB 1.090 30.577 29.460 0.045 0.000 1.355 379 W HN 0.903 nan 8.180 nan 0.000 0.515 380 K N 3.923 124.019 120.400 -0.508 0.000 2.713 380 K HA 0.373 4.693 4.320 0.000 0.000 0.304 380 K C -0.490 175.797 176.600 -0.522 0.000 1.240 380 K CA 0.065 56.156 56.287 -0.327 0.000 1.080 380 K CB -0.420 31.994 32.500 -0.143 0.000 1.387 380 K HN 0.495 nan 8.250 nan 0.000 0.527 381 D N 1.587 121.671 120.400 -0.526 0.000 3.026 381 D HA -0.161 4.479 4.640 0.000 0.000 0.248 381 D C 0.918 176.858 176.300 -0.600 0.000 1.100 381 D CA 2.296 56.054 54.000 -0.403 0.000 0.855 381 D CB -1.460 39.161 40.800 -0.298 0.000 1.011 381 D HN 2.000 nan 8.370 nan 0.000 0.423 382 K N -2.970 116.835 120.400 -0.992 0.000 3.363 382 K HA -0.226 4.094 4.320 0.000 0.000 0.313 382 K C 0.587 176.610 176.600 -0.961 0.000 1.259 382 K CA 2.625 58.297 56.287 -1.026 0.000 0.942 382 K CB -2.459 29.895 32.500 -0.244 0.000 1.229 382 K HN 1.595 nan 8.250 nan 0.000 0.440 383 S N 0.084 115.196 115.700 -0.980 0.000 2.434 383 S HA 0.701 5.171 4.470 0.000 0.000 0.318 383 S C -0.047 174.350 174.600 -0.337 0.000 1.062 383 S CA -0.165 57.741 58.200 -0.489 0.000 1.116 383 S CB 0.679 63.688 63.200 -0.318 0.000 0.977 383 S HN 1.260 nan 8.310 nan 0.000 0.480 384 L N 2.931 124.128 121.223 -0.044 0.000 2.278 384 L HA 0.534 4.874 4.340 0.000 0.000 0.287 384 L C -0.055 176.868 176.870 0.088 0.000 1.072 384 L CA -0.203 54.762 54.840 0.209 0.000 0.819 384 L CB 1.559 43.851 42.059 0.390 0.000 1.176 384 L HN 0.688 nan 8.230 nan 0.000 0.435 385 Q N 5.386 125.239 119.800 0.088 0.000 2.462 385 Q HA 0.420 4.760 4.340 0.000 0.000 0.247 385 Q C -1.136 174.912 176.000 0.079 0.000 1.044 385 Q CA -0.410 55.422 55.803 0.049 0.000 0.803 385 Q CB 0.672 29.422 28.738 0.020 0.000 1.190 385 Q HN 0.553 nan 8.270 nan 0.000 0.507 386 M N 2.480 122.132 119.600 0.086 0.000 2.241 386 M HA 0.172 4.652 4.480 0.000 0.000 0.335 386 M C 0.901 177.266 176.300 0.110 0.000 1.122 386 M CA 0.205 55.597 55.300 0.154 0.000 1.164 386 M CB 1.027 33.769 32.600 0.237 0.000 1.459 386 M HN 0.723 nan 8.290 nan 0.000 0.461 387 K N 1.407 121.875 120.400 0.112 0.000 2.242 387 K HA 0.037 4.357 4.320 0.000 0.000 0.200 387 K C -0.446 176.101 176.600 -0.088 0.000 1.050 387 K CA 0.700 56.953 56.287 -0.057 0.000 0.981 387 K CB 0.321 32.690 32.500 -0.219 0.000 0.795 387 K HN 0.437 nan 8.250 nan 0.000 0.477 388 Y N -0.085 120.354 120.300 0.231 0.000 2.299 388 Y HA 0.100 4.650 4.550 0.000 0.000 0.326 388 Y C 0.926 176.994 175.900 0.279 0.000 1.164 388 Y CA -0.672 57.575 58.100 0.245 0.000 1.234 388 Y CB 0.809 39.402 38.460 0.222 0.000 1.219 388 Y HN -0.022 nan 8.280 nan 0.000 0.497 389 Y N 1.946 122.449 120.300 0.339 0.000 2.201 389 Y HA 0.069 4.619 4.550 0.000 0.000 0.292 389 Y C 0.647 176.716 175.900 0.281 0.000 1.119 389 Y CA 1.092 59.324 58.100 0.220 0.000 1.127 389 Y CB 0.278 38.814 38.460 0.127 0.000 1.019 389 Y HN 0.315 nan 8.280 nan 0.000 0.514 390 V N -1.502 118.696 119.914 0.473 0.000 2.398 390 V HA 0.192 4.312 4.120 0.000 0.000 0.286 390 V C -0.269 176.021 176.094 0.327 0.000 1.026 390 V CA -1.301 61.222 62.300 0.372 0.000 0.868 390 V CB 0.631 32.605 31.823 0.251 0.000 0.982 390 V HN 0.370 nan 8.190 nan 0.000 0.443 391 W N 6.641 128.005 121.300 0.108 0.000 2.347 391 W HA 0.277 4.937 4.660 0.001 0.000 0.333 391 W C -2.094 174.349 176.519 -0.126 0.000 1.383 391 W CA -0.919 56.384 57.345 -0.070 0.000 1.283 391 W CB 0.885 30.276 29.460 -0.116 0.000 1.253 391 W HN 0.591 nan 8.180 nan 0.000 0.563 392 P HA 0.010 nan 4.420 nan 0.000 0.272 392 P C -1.110 175.963 177.300 -0.378 0.000 1.248 392 P CA 0.176 62.874 63.100 -0.670 0.000 0.799 392 P CB 0.412 31.530 31.700 -0.969 0.000 0.997 393 R N 1.216 121.591 120.500 -0.209 0.000 2.360 393 R HA 0.518 4.858 4.340 0.000 0.000 0.318 393 R C -0.605 175.701 176.300 0.010 0.000 0.950 393 R CA -0.406 55.671 56.100 -0.038 0.000 0.837 393 R CB 0.403 30.672 30.300 -0.052 0.000 1.165 393 R HN 0.262 nan 8.270 nan 0.000 0.458 394 M N 0.000 119.647 119.600 0.078 0.000 2.572 394 M HA 0.000 4.480 4.480 0.000 0.000 0.227 394 M CA 0.000 55.301 55.300 0.002 0.000 0.988 394 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 394 M HN 0.000 nan 8.290 nan 0.000 0.411