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 1i8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIHVTKEVKE VATLScGHNV SVEELAQTRI YWQKEKKMVL TMMSGDMNIW DATA SEQUENCE PEYKNRTIFD ITNNLSIVIL ALRPSDEGTY EcVVLKYEKD AFKREHLAEV DATA SEQUENCE TLSVKADFPT PSISDFEIPT SNIRRIIcST SGGFPEPHLS WLENGEELNA DATA SEQUENCE INTTVSQDPE TELYAVSSKL DFNMTTNHSF McLIKYGHLR VNQTFNWNT 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.943 176.094 -0.251 0.000 1.182 1 V CA 0.000 62.224 62.300 -0.126 0.000 1.235 1 V CB 0.000 31.749 31.823 -0.124 0.000 1.184 2 I N 2.602 122.983 120.570 -0.315 0.000 2.646 2 I HA 0.627 4.797 4.170 -0.000 0.000 0.299 2 I C -0.546 175.286 176.117 -0.475 0.000 1.036 2 I CA -0.399 60.711 61.300 -0.317 0.000 1.074 2 I CB 2.009 39.960 38.000 -0.082 0.000 1.258 2 I HN 0.576 nan 8.210 nan 0.000 0.430 3 H N 4.313 123.416 119.070 0.054 0.000 2.505 3 H HA 0.667 5.223 4.556 -0.000 0.000 0.338 3 H C -1.051 174.302 175.328 0.042 0.000 1.057 3 H CA -0.731 55.349 56.048 0.053 0.000 1.202 3 H CB 2.017 31.806 29.762 0.046 0.000 1.466 3 H HN 0.233 nan 8.280 nan 0.000 0.499 4 V N 2.996 122.985 119.914 0.126 0.000 2.555 4 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 4 V C 0.148 176.286 176.094 0.073 0.000 1.038 4 V CA -0.603 61.740 62.300 0.071 0.000 0.887 4 V CB 2.014 33.849 31.823 0.019 0.000 0.991 4 V HN 0.837 nan 8.190 nan 0.000 0.434 5 T N 4.654 119.240 114.554 0.054 0.000 2.985 5 T HA 0.503 4.853 4.350 -0.000 0.000 0.315 5 T C -0.600 174.116 174.700 0.027 0.000 1.001 5 T CA -0.829 61.299 62.100 0.046 0.000 1.016 5 T CB 1.044 69.941 68.868 0.049 0.000 0.993 5 T HN 0.462 nan 8.240 nan 0.000 0.454 6 K N 1.927 122.338 120.400 0.018 0.000 2.350 6 K HA 0.519 4.839 4.320 -0.000 0.000 0.241 6 K C -0.214 176.390 176.600 0.007 0.000 0.994 6 K CA -0.893 55.398 56.287 0.007 0.000 0.839 6 K CB 2.317 34.812 32.500 -0.008 0.000 1.244 6 K HN 0.545 nan 8.250 nan 0.000 0.443 7 E N 0.709 120.911 120.200 0.003 0.000 2.283 7 E HA 0.039 4.389 4.350 -0.000 0.000 0.278 7 E C 1.015 177.607 176.600 -0.012 0.000 1.027 7 E CA -0.245 56.156 56.400 0.001 0.000 0.843 7 E CB 1.552 31.254 29.700 0.003 0.000 1.062 7 E HN 0.271 nan 8.360 nan 0.000 0.401 8 V N 3.761 123.664 119.914 -0.019 0.000 2.402 8 V HA -0.319 3.801 4.120 -0.000 0.000 0.264 8 V C 1.380 177.451 176.094 -0.038 0.000 1.112 8 V CA 2.029 64.306 62.300 -0.038 0.000 1.110 8 V CB -0.099 31.694 31.823 -0.050 0.000 0.689 8 V HN 0.584 nan 8.190 nan 0.000 0.459 9 K N -0.207 120.175 120.400 -0.029 0.000 2.397 9 K HA 0.271 4.591 4.320 -0.000 0.000 0.202 9 K C 0.679 177.267 176.600 -0.021 0.000 1.022 9 K CA 0.079 56.350 56.287 -0.027 0.000 1.141 9 K CB 0.334 32.820 32.500 -0.024 0.000 0.857 9 K HN 0.666 nan 8.250 nan 0.000 0.514 10 E N -0.061 120.127 120.200 -0.020 0.000 2.700 10 E HA 0.315 4.665 4.350 -0.000 0.000 0.253 10 E C -0.385 176.202 176.600 -0.023 0.000 1.175 10 E CA -0.834 55.555 56.400 -0.018 0.000 1.010 10 E CB 1.205 30.897 29.700 -0.014 0.000 1.284 10 E HN -0.264 nan 8.360 nan 0.000 0.557 11 V N 0.216 120.116 119.914 -0.024 0.000 2.630 11 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 11 V C -0.513 175.556 176.094 -0.042 0.000 1.046 11 V CA -0.695 61.586 62.300 -0.032 0.000 0.934 11 V CB 1.420 33.225 31.823 -0.029 0.000 1.003 11 V HN 0.700 nan 8.190 nan 0.000 0.451 12 A N 2.193 124.975 122.820 -0.063 0.000 2.393 12 A HA 0.836 5.156 4.320 -0.000 0.000 0.306 12 A C -0.364 177.149 177.584 -0.118 0.000 1.050 12 A CA -0.532 51.456 52.037 -0.083 0.000 0.724 12 A CB 1.715 20.657 19.000 -0.096 0.000 1.248 12 A HN 0.744 nan 8.150 nan 0.000 0.424 13 T N 2.755 117.244 114.554 -0.107 0.000 2.792 13 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 13 T C -0.594 174.026 174.700 -0.133 0.000 0.990 13 T CA -0.204 61.823 62.100 -0.121 0.000 0.960 13 T CB 0.656 69.485 68.868 -0.066 0.000 0.939 13 T HN 0.455 nan 8.240 nan 0.000 0.439 14 L N 2.752 123.847 121.223 -0.214 0.000 2.318 14 L HA 0.504 4.844 4.340 -0.000 0.000 0.277 14 L C 0.595 177.487 176.870 0.037 0.000 1.008 14 L CA -0.824 53.920 54.840 -0.160 0.000 0.846 14 L CB 1.441 43.255 42.059 -0.407 0.000 1.220 14 L HN 0.603 nan 8.230 nan 0.000 0.423 15 S N 1.295 117.087 115.700 0.153 0.000 2.548 15 S HA 0.031 4.501 4.470 -0.000 0.000 0.277 15 S C 1.007 175.844 174.600 0.395 0.000 1.315 15 S CA -0.573 57.775 58.200 0.248 0.000 1.050 15 S CB 1.176 64.457 63.200 0.135 0.000 0.918 15 S HN 0.812 nan 8.310 nan 0.000 0.497 16 c N 4.131 122.993 118.600 0.436 0.000 2.522 16 c HA 0.317 4.887 4.570 -0.000 0.000 0.271 16 c C 1.761 175.944 174.090 0.154 0.000 1.425 16 c CA 0.533 57.004 56.329 0.236 0.000 1.751 16 c CB -2.333 40.276 42.510 0.166 0.000 1.775 16 c HN 1.354 nan 8.230 nan 0.000 0.557 17 G N 0.743 109.628 108.800 0.143 0.000 2.305 17 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 17 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 17 G C -0.073 174.819 174.900 -0.013 0.000 1.036 17 G CA 1.136 46.294 45.100 0.097 0.000 0.887 17 G HN 1.134 nan 8.290 nan 0.000 0.505 18 H N -1.202 117.740 119.070 -0.214 0.000 3.020 18 H HA 0.486 5.042 4.556 -0.000 0.000 0.303 18 H C -0.583 174.638 175.328 -0.179 0.000 1.332 18 H CA -0.058 55.775 56.048 -0.359 0.000 1.282 18 H CB 0.642 29.813 29.762 -0.984 0.000 1.928 18 H HN 0.510 nan 8.280 nan 0.000 0.519 19 N N 1.325 119.659 118.700 -0.611 0.000 2.647 19 N HA 0.602 5.342 4.740 -0.000 0.000 0.266 19 N C -1.960 173.332 175.510 -0.364 0.000 1.373 19 N CA -0.713 52.144 53.050 -0.321 0.000 0.807 19 N CB 2.074 40.452 38.487 -0.181 0.000 1.513 19 N HN 0.343 nan 8.380 nan 0.000 0.505 20 V N 0.169 119.998 119.914 -0.141 0.000 2.577 20 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 20 V C 0.094 176.156 176.094 -0.054 0.000 1.042 20 V CA -1.003 61.253 62.300 -0.074 0.000 0.872 20 V CB 1.246 33.081 31.823 0.021 0.000 0.998 20 V HN 0.962 nan 8.190 nan 0.000 0.423 21 S N 3.407 119.076 115.700 -0.052 0.000 2.573 21 S HA 0.148 4.618 4.470 -0.000 0.000 0.277 21 S C 1.483 176.072 174.600 -0.020 0.000 1.346 21 S CA 0.059 58.236 58.200 -0.039 0.000 1.034 21 S CB 1.400 64.580 63.200 -0.034 0.000 0.879 21 S HN 1.344 nan 8.310 nan 0.000 0.528 22 V N 0.250 120.151 119.914 -0.020 0.000 2.380 22 V HA -0.183 3.937 4.120 -0.000 0.000 0.251 22 V C 2.094 178.190 176.094 0.002 0.000 1.063 22 V CA 2.082 64.377 62.300 -0.009 0.000 1.055 22 V CB -1.670 30.145 31.823 -0.013 0.000 0.657 22 V HN 0.875 nan 8.190 nan 0.000 0.455 23 E N 0.564 120.762 120.200 -0.003 0.000 2.267 23 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 23 E C 2.148 178.753 176.600 0.009 0.000 0.998 23 E CA 1.420 57.821 56.400 0.001 0.000 0.830 23 E CB -0.255 29.443 29.700 -0.003 0.000 0.751 23 E HN 0.683 nan 8.360 nan 0.000 0.491 24 E N -0.165 120.042 120.200 0.012 0.000 2.251 24 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 24 E C 2.122 178.750 176.600 0.046 0.000 0.964 24 E CA 0.033 56.448 56.400 0.024 0.000 0.868 24 E CB -0.087 29.625 29.700 0.020 0.000 0.828 24 E HN 0.265 nan 8.360 nan 0.000 0.481 25 L N 1.101 122.354 121.223 0.050 0.000 2.085 25 L HA -0.306 4.034 4.340 -0.000 0.000 0.218 25 L C 2.515 179.441 176.870 0.094 0.000 1.080 25 L CA 1.731 56.618 54.840 0.079 0.000 0.776 25 L CB -0.839 41.263 42.059 0.072 0.000 0.891 25 L HN 0.089 nan 8.230 nan 0.000 0.437 26 A N -0.628 122.235 122.820 0.072 0.000 1.940 26 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 26 A C 1.829 179.471 177.584 0.096 0.000 1.176 26 A CA 1.662 53.744 52.037 0.074 0.000 0.631 26 A CB -0.371 18.657 19.000 0.045 0.000 0.814 26 A HN 0.478 nan 8.150 nan 0.000 0.446 27 Q N 0.249 120.098 119.800 0.083 0.000 2.242 27 Q HA 0.279 4.619 4.340 -0.000 0.000 0.246 27 Q C -0.711 175.388 176.000 0.167 0.000 0.883 27 Q CA 0.211 56.067 55.803 0.089 0.000 0.984 27 Q CB 0.478 29.214 28.738 -0.004 0.000 1.096 27 Q HN 0.455 nan 8.270 nan 0.000 0.452 28 T N -0.375 114.313 114.554 0.223 0.000 2.907 28 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 28 T C -0.738 174.102 174.700 0.234 0.000 1.043 28 T CA -0.761 61.483 62.100 0.240 0.000 1.003 28 T CB 1.795 70.749 68.868 0.143 0.000 1.084 28 T HN -0.015 nan 8.240 nan 0.000 0.483 29 R N 1.673 122.259 120.500 0.144 0.000 2.409 29 R HA 0.643 4.983 4.340 -0.000 0.000 0.313 29 R C -1.238 174.897 176.300 -0.274 0.000 0.953 29 R CA -0.424 55.612 56.100 -0.107 0.000 0.849 29 R CB 0.613 30.713 30.300 -0.333 0.000 1.171 29 R HN 0.560 nan 8.270 nan 0.000 0.458 30 I N 4.763 125.223 120.570 -0.184 0.000 2.389 30 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 30 I C -1.064 174.987 176.117 -0.109 0.000 0.999 30 I CA -0.918 60.271 61.300 -0.185 0.000 1.129 30 I CB 1.290 39.297 38.000 0.011 0.000 1.288 30 I HN 0.461 nan 8.210 nan 0.000 0.444 31 Y N 4.237 124.444 120.300 -0.156 0.000 2.341 31 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 31 Y C -0.889 174.875 175.900 -0.227 0.000 0.965 31 Y CA -1.738 56.264 58.100 -0.163 0.000 1.108 31 Y CB 1.310 39.677 38.460 -0.156 0.000 1.180 31 Y HN 0.500 nan 8.280 nan 0.000 0.458 32 W N 5.140 126.407 121.300 -0.055 0.000 2.318 32 W HA 0.552 5.212 4.660 0.000 0.000 0.315 32 W C -0.671 175.750 176.519 -0.164 0.000 1.033 32 W CA -0.419 56.867 57.345 -0.098 0.000 1.275 32 W CB 1.268 30.628 29.460 -0.166 0.000 1.250 32 W HN 0.441 nan 8.180 nan 0.000 0.421 33 Q N 2.890 122.770 119.800 0.133 0.000 2.372 33 Q HA 0.531 4.871 4.340 -0.000 0.000 0.273 33 Q C -1.297 174.688 176.000 -0.025 0.000 1.078 33 Q CA -1.313 54.460 55.803 -0.049 0.000 0.806 33 Q CB 2.898 31.550 28.738 -0.142 0.000 1.332 33 Q HN 0.315 nan 8.270 nan 0.000 0.435 34 K N 1.899 122.197 120.400 -0.171 0.000 2.265 34 K HA 0.238 4.558 4.320 -0.000 0.000 0.267 34 K C -0.665 175.791 176.600 -0.239 0.000 0.994 34 K CA -0.015 56.045 56.287 -0.377 0.000 0.860 34 K CB 0.897 33.005 32.500 -0.653 0.000 1.099 34 K HN 0.800 nan 8.250 nan 0.000 0.448 35 E N 1.777 121.859 120.200 -0.196 0.000 3.132 35 E HA -0.250 4.100 4.350 -0.000 0.000 0.362 35 E C -0.428 176.106 176.600 -0.109 0.000 1.473 35 E CA 1.562 57.889 56.400 -0.122 0.000 1.471 35 E CB -0.508 29.126 29.700 -0.110 0.000 1.727 35 E HN 0.606 nan 8.360 nan 0.000 0.509 36 K N 0.204 120.540 120.400 -0.105 0.000 2.564 36 K HA 0.335 4.655 4.320 -0.000 0.000 0.205 36 K C -0.379 176.132 176.600 -0.148 0.000 1.053 36 K CA 0.679 56.898 56.287 -0.115 0.000 1.072 36 K CB 1.002 33.450 32.500 -0.088 0.000 0.822 36 K HN 0.309 nan 8.250 nan 0.000 0.497 37 K N 1.224 121.531 120.400 -0.156 0.000 2.183 37 K HA 0.455 4.775 4.320 -0.000 0.000 0.274 37 K C 0.262 176.680 176.600 -0.303 0.000 1.009 37 K CA -0.575 55.602 56.287 -0.183 0.000 0.888 37 K CB 0.465 32.910 32.500 -0.092 0.000 1.078 37 K HN -0.074 nan 8.250 nan 0.000 0.459 38 M N 3.016 122.272 119.600 -0.574 0.000 2.217 38 M HA 0.099 4.579 4.480 -0.000 0.000 0.352 38 M C 1.070 176.943 176.300 -0.711 0.000 1.376 38 M CA -0.202 54.537 55.300 -0.934 0.000 1.107 38 M CB 0.665 32.064 32.600 -2.001 0.000 1.723 38 M HN 0.451 nan 8.290 nan 0.000 0.461 39 V N 4.463 124.118 119.914 -0.431 0.000 2.575 39 V HA 0.263 4.383 4.120 -0.000 0.000 0.242 39 V C 0.705 176.760 176.094 -0.064 0.000 1.045 39 V CA 0.928 62.996 62.300 -0.386 0.000 1.065 39 V CB 0.253 31.770 31.823 -0.510 0.000 0.717 39 V HN 0.832 nan 8.190 nan 0.000 0.467 40 L N -1.532 119.662 121.223 -0.048 0.000 3.002 40 L HA 0.653 4.993 4.340 -0.000 0.000 0.267 40 L C -1.325 175.628 176.870 0.138 0.000 0.997 40 L CA -0.395 54.575 54.840 0.217 0.000 0.961 40 L CB 1.886 43.998 42.059 0.089 0.000 1.502 40 L HN 0.186 nan 8.230 nan 0.000 0.408 41 T N -0.429 114.277 114.554 0.254 0.000 2.868 41 T HA 0.660 5.010 4.350 -0.000 0.000 0.306 41 T C -0.959 173.833 174.700 0.153 0.000 1.224 41 T CA -0.623 61.599 62.100 0.204 0.000 1.012 41 T CB 2.034 71.097 68.868 0.324 0.000 1.221 41 T HN 0.979 nan 8.240 nan 0.000 0.499 42 M N 2.792 122.474 119.600 0.137 0.000 2.151 42 M HA 0.664 5.144 4.480 -0.000 0.000 0.290 42 M C -2.004 174.384 176.300 0.147 0.000 0.965 42 M CA -0.704 54.693 55.300 0.161 0.000 0.930 42 M CB 1.313 34.056 32.600 0.240 0.000 1.560 42 M HN 0.761 nan 8.290 nan 0.000 0.438 43 M N 3.318 123.001 119.600 0.138 0.000 2.267 43 M HA 0.367 4.847 4.480 -0.000 0.000 0.289 43 M C 0.191 176.554 176.300 0.104 0.000 1.043 43 M CA -0.492 54.875 55.300 0.112 0.000 0.928 43 M CB 2.197 34.859 32.600 0.105 0.000 1.613 43 M HN 0.850 nan 8.290 nan 0.000 0.450 44 S N 1.553 117.321 115.700 0.114 0.000 3.586 44 S HA -0.159 4.311 4.470 -0.000 0.000 0.309 44 S C 0.962 175.616 174.600 0.091 0.000 1.195 44 S CA 1.121 59.380 58.200 0.098 0.000 0.895 44 S CB -1.298 61.947 63.200 0.074 0.000 0.983 44 S HN 1.430 nan 8.310 nan 0.000 0.563 45 G N 0.277 109.143 108.800 0.110 0.000 2.166 45 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 45 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 45 G C -0.416 174.551 174.900 0.112 0.000 0.986 45 G CA 0.504 45.671 45.100 0.112 0.000 0.683 45 G HN 0.651 nan 8.290 nan 0.000 0.527 46 D N 0.365 120.829 120.400 0.108 0.000 2.163 46 D HA 0.553 5.193 4.640 -0.000 0.000 0.248 46 D C 0.990 177.362 176.300 0.120 0.000 1.035 46 D CA -0.381 53.678 54.000 0.098 0.000 0.872 46 D CB 1.001 41.844 40.800 0.072 0.000 1.183 46 D HN -0.015 nan 8.370 nan 0.000 0.445 47 M N 1.347 121.018 119.600 0.117 0.000 2.283 47 M HA 0.298 4.778 4.480 -0.000 0.000 0.314 47 M C 0.024 176.381 176.300 0.096 0.000 1.153 47 M CA -0.164 55.215 55.300 0.132 0.000 1.084 47 M CB 0.540 33.228 32.600 0.147 0.000 1.468 47 M HN 0.259 nan 8.290 nan 0.000 0.474 48 N N 1.631 120.403 118.700 0.119 0.000 2.839 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.258 48 N C -2.255 173.370 175.510 0.192 0.000 1.150 48 N CA -0.228 52.861 53.050 0.066 0.000 0.957 48 N CB 1.038 39.555 38.487 0.050 0.000 1.560 48 N HN 0.418 nan 8.380 nan 0.000 0.588 49 I N 2.382 123.019 120.570 0.113 0.000 2.404 49 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 49 I C 0.518 176.768 176.117 0.222 0.000 0.992 49 I CA -0.508 60.947 61.300 0.258 0.000 1.149 49 I CB 1.011 39.114 38.000 0.173 0.000 1.315 49 I HN 0.226 nan 8.210 nan 0.000 0.446 50 W N 6.194 127.567 121.300 0.122 0.000 2.184 50 W HA 0.140 4.800 4.660 -0.000 0.000 0.338 50 W C -1.417 175.179 176.519 0.130 0.000 1.257 50 W CA -1.163 56.262 57.345 0.133 0.000 1.243 50 W CB 0.760 30.328 29.460 0.180 0.000 1.122 50 W HN 0.387 nan 8.180 nan 0.000 0.585 51 P HA -0.285 nan 4.420 nan 0.000 0.214 51 P C 0.994 178.309 177.300 0.025 0.000 1.172 51 P CA 2.464 65.596 63.100 0.053 0.000 0.925 51 P CB 0.023 31.736 31.700 0.022 0.000 0.793 52 E N -2.605 117.576 120.200 -0.031 0.000 2.339 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.201 52 E C 1.123 177.394 176.600 -0.550 0.000 1.015 52 E CA 1.110 57.319 56.400 -0.319 0.000 0.841 52 E CB -0.347 29.063 29.700 -0.483 0.000 0.754 52 E HN 0.513 nan 8.360 nan 0.000 0.508 53 Y N -1.824 118.533 120.300 0.095 0.000 2.452 53 Y HA 0.124 4.674 4.550 -0.000 0.000 0.262 53 Y C 2.262 178.196 175.900 0.058 0.000 1.089 53 Y CA 0.342 58.486 58.100 0.074 0.000 1.262 53 Y CB -0.019 38.500 38.460 0.097 0.000 1.236 53 Y HN -0.117 nan 8.280 nan 0.000 0.512 54 K N 0.974 121.484 120.400 0.183 0.000 2.317 54 K HA -0.299 4.021 4.320 -0.000 0.000 0.206 54 K C 1.382 178.027 176.600 0.075 0.000 1.039 54 K CA 2.577 58.927 56.287 0.105 0.000 0.935 54 K CB -0.921 31.606 32.500 0.045 0.000 0.733 54 K HN 0.438 nan 8.250 nan 0.000 0.487 55 N N -1.946 116.793 118.700 0.065 0.000 2.129 55 N HA 0.078 4.818 4.740 -0.000 0.000 0.222 55 N C 0.484 176.018 175.510 0.042 0.000 1.303 55 N CA 0.504 53.580 53.050 0.043 0.000 0.897 55 N CB 0.779 39.277 38.487 0.018 0.000 1.093 55 N HN 0.633 nan 8.380 nan 0.000 0.501 56 R N -0.482 120.052 120.500 0.056 0.000 2.586 56 R HA 0.406 4.746 4.340 -0.000 0.000 0.336 56 R C -0.530 175.805 176.300 0.059 0.000 1.060 56 R CA -0.137 55.989 56.100 0.043 0.000 1.079 56 R CB 0.207 30.524 30.300 0.027 0.000 1.317 56 R HN -0.176 nan 8.270 nan 0.000 0.568 57 T N 0.821 115.420 114.554 0.075 0.000 2.848 57 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 57 T C -0.398 174.331 174.700 0.048 0.000 0.995 57 T CA -0.517 61.614 62.100 0.053 0.000 0.970 57 T CB 1.864 70.776 68.868 0.074 0.000 0.976 57 T HN 0.044 nan 8.240 nan 0.000 0.441 58 I N 2.967 123.553 120.570 0.026 0.000 2.406 58 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 58 I C -0.810 175.371 176.117 0.107 0.000 0.999 58 I CA -0.910 60.424 61.300 0.057 0.000 1.124 58 I CB 1.499 39.512 38.000 0.021 0.000 1.289 58 I HN 0.543 nan 8.210 nan 0.000 0.441 59 F N 6.496 126.430 119.950 -0.027 0.000 2.451 59 F HA 0.221 4.748 4.527 -0.000 0.000 0.356 59 F C 0.702 176.509 175.800 0.011 0.000 1.178 59 F CA -1.206 56.786 58.000 -0.014 0.000 1.210 59 F CB -0.125 38.902 39.000 0.045 0.000 1.504 59 F HN 0.382 nan 8.300 nan 0.000 0.598 60 D N 6.470 126.816 120.400 -0.090 0.000 2.540 60 D HA -0.013 4.627 4.640 -0.000 0.000 0.237 60 D C 1.726 177.794 176.300 -0.387 0.000 1.181 60 D CA 0.351 54.236 54.000 -0.192 0.000 1.119 60 D CB -0.136 40.616 40.800 -0.080 0.000 1.119 60 D HN 0.625 nan 8.370 nan 0.000 0.498 61 I N 0.961 121.113 120.570 -0.697 0.000 2.087 61 I HA -0.394 3.776 4.170 -0.000 0.000 0.240 61 I C 2.530 178.469 176.117 -0.297 0.000 1.054 61 I CA 1.845 62.720 61.300 -0.708 0.000 1.311 61 I CB -0.525 37.135 38.000 -0.568 0.000 1.024 61 I HN 0.392 nan 8.210 nan 0.000 0.402 62 T N -1.817 112.617 114.554 -0.200 0.000 2.977 62 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 62 T C 1.106 175.752 174.700 -0.090 0.000 1.105 62 T CA 0.869 62.898 62.100 -0.119 0.000 1.116 62 T CB -0.457 68.356 68.868 -0.091 0.000 0.878 62 T HN 0.231 nan 8.240 nan 0.000 0.509 63 N N 2.000 120.649 118.700 -0.085 0.000 3.234 63 N HA 0.185 4.925 4.740 -0.000 0.000 0.272 63 N C -0.609 174.898 175.510 -0.005 0.000 1.254 63 N CA -0.088 52.936 53.050 -0.044 0.000 1.087 63 N CB -0.721 37.744 38.487 -0.036 0.000 1.356 63 N HN 0.507 nan 8.380 nan 0.000 0.511 64 N N 1.634 120.329 118.700 -0.009 0.000 2.754 64 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 64 N C -0.056 175.536 175.510 0.135 0.000 1.093 64 N CA 0.249 53.318 53.050 0.033 0.000 0.699 64 N CB -0.877 37.640 38.487 0.049 0.000 1.016 64 N HN 0.554 nan 8.380 nan 0.000 0.552 65 L N -2.180 119.120 121.223 0.127 0.000 4.111 65 L HA -0.300 4.040 4.340 -0.000 0.000 0.428 65 L C 0.681 177.949 176.870 0.664 0.000 1.149 65 L CA 1.038 56.088 54.840 0.349 0.000 0.981 65 L CB -2.441 39.873 42.059 0.426 0.000 1.914 65 L HN 0.471 nan 8.230 nan 0.000 1.016 66 S N 0.448 116.372 115.700 0.374 0.000 2.603 66 S HA 0.701 5.171 4.470 -0.000 0.000 0.268 66 S C 0.125 174.794 174.600 0.116 0.000 1.317 66 S CA -0.786 57.603 58.200 0.316 0.000 1.012 66 S CB 2.102 65.385 63.200 0.139 0.000 0.926 66 S HN 0.357 nan 8.310 nan 0.000 0.539 67 I N -1.078 119.315 120.570 -0.295 0.000 2.498 67 I HA 0.770 4.940 4.170 -0.000 0.000 0.301 67 I C -1.138 174.811 176.117 -0.280 0.000 0.984 67 I CA -1.364 59.712 61.300 -0.373 0.000 1.204 67 I CB 1.578 39.071 38.000 -0.846 0.000 1.362 67 I HN 0.349 nan 8.210 nan 0.000 0.471 68 V N 6.349 126.163 119.914 -0.168 0.000 2.376 68 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 68 V C 0.015 176.048 176.094 -0.103 0.000 1.015 68 V CA -0.344 61.882 62.300 -0.124 0.000 0.834 68 V CB 1.404 33.188 31.823 -0.065 0.000 1.001 68 V HN 0.563 nan 8.190 nan 0.000 0.428 69 I N 5.533 126.034 120.570 -0.115 0.000 2.315 69 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 69 I C 0.903 176.997 176.117 -0.038 0.000 1.006 69 I CA -0.175 61.091 61.300 -0.057 0.000 1.265 69 I CB 1.611 39.576 38.000 -0.059 0.000 1.387 69 I HN 0.578 nan 8.210 nan 0.000 0.475 70 L N 5.729 126.943 121.223 -0.016 0.000 2.249 70 L HA 0.239 4.579 4.340 -0.000 0.000 0.207 70 L C 1.218 178.078 176.870 -0.016 0.000 1.090 70 L CA 0.411 55.242 54.840 -0.016 0.000 0.802 70 L CB -0.063 41.990 42.059 -0.008 0.000 0.947 70 L HN 0.661 nan 8.230 nan 0.000 0.453 71 A N 0.954 123.767 122.820 -0.012 0.000 2.654 71 A HA 0.455 4.775 4.320 -0.000 0.000 0.345 71 A C -0.248 177.320 177.584 -0.025 0.000 1.368 71 A CA -0.434 51.590 52.037 -0.021 0.000 0.895 71 A CB -0.121 18.866 19.000 -0.022 0.000 1.143 71 A HN 0.109 nan 8.150 nan 0.000 0.490 72 L N 2.468 123.674 121.223 -0.029 0.000 2.462 72 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 72 L C 0.600 177.436 176.870 -0.056 0.000 1.166 72 L CA 0.411 55.231 54.840 -0.033 0.000 0.880 72 L CB 0.403 42.443 42.059 -0.032 0.000 1.142 72 L HN 0.695 nan 8.230 nan 0.000 0.473 73 R N 4.272 124.732 120.500 -0.066 0.000 2.732 73 R HA 0.307 4.647 4.340 -0.000 0.000 0.278 73 R C -1.771 174.429 176.300 -0.167 0.000 0.976 73 R CA -1.709 54.318 56.100 -0.122 0.000 0.963 73 R CB 1.251 31.479 30.300 -0.121 0.000 1.150 73 R HN 0.277 nan 8.270 nan 0.000 0.478 74 P HA -0.206 nan 4.420 nan 0.000 0.216 74 P C 0.926 178.054 177.300 -0.286 0.000 1.150 74 P CA 1.484 64.325 63.100 -0.432 0.000 0.837 74 P CB 0.231 31.251 31.700 -1.133 0.000 0.786 75 S N -1.240 114.311 115.700 -0.249 0.000 2.442 75 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 75 S C 1.591 176.180 174.600 -0.020 0.000 1.007 75 S CA 1.246 59.374 58.200 -0.120 0.000 0.965 75 S CB -1.242 61.894 63.200 -0.106 0.000 0.773 75 S HN 0.126 nan 8.310 nan 0.000 0.504 76 D N 1.728 122.138 120.400 0.016 0.000 2.311 76 D HA -0.020 4.620 4.640 -0.000 0.000 0.212 76 D C 0.768 177.208 176.300 0.232 0.000 0.972 76 D CA 0.632 54.733 54.000 0.169 0.000 0.887 76 D CB -0.288 40.591 40.800 0.131 0.000 0.915 76 D HN 0.704 nan 8.370 nan 0.000 0.497 77 E N -0.294 119.973 120.200 0.111 0.000 2.392 77 E HA 0.323 4.673 4.350 -0.000 0.000 0.264 77 E C 0.468 177.142 176.600 0.122 0.000 1.024 77 E CA 0.033 56.510 56.400 0.128 0.000 0.903 77 E CB 0.527 30.265 29.700 0.063 0.000 0.963 77 E HN 0.170 nan 8.360 nan 0.000 0.432 78 G N 1.766 110.659 108.800 0.155 0.000 2.339 78 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.275 78 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.275 78 G C -1.137 173.814 174.900 0.086 0.000 1.323 78 G CA -0.577 44.552 45.100 0.048 0.000 0.927 78 G HN 0.461 nan 8.290 nan 0.000 0.486 79 T N 1.329 115.858 114.554 -0.042 0.000 2.788 79 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 79 T C -1.026 173.639 174.700 -0.057 0.000 1.009 79 T CA 0.039 62.160 62.100 0.036 0.000 0.949 79 T CB 0.435 69.322 68.868 0.031 0.000 0.946 79 T HN 0.378 nan 8.240 nan 0.000 0.453 80 Y N 1.717 122.075 120.300 0.096 0.000 2.320 80 Y HA 0.504 5.054 4.550 -0.000 0.000 0.324 80 Y C 0.967 176.965 175.900 0.162 0.000 1.190 80 Y CA -0.885 57.313 58.100 0.163 0.000 1.215 80 Y CB 1.020 39.624 38.460 0.239 0.000 1.221 80 Y HN 0.524 nan 8.280 nan 0.000 0.486 81 E N 0.922 121.285 120.200 0.272 0.000 2.272 81 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 81 E C -1.673 174.788 176.600 -0.232 0.000 0.877 81 E CA -0.732 55.684 56.400 0.026 0.000 0.755 81 E CB 1.944 31.628 29.700 -0.027 0.000 1.192 81 E HN 0.644 nan 8.360 nan 0.000 0.422 82 c N 4.648 122.922 118.600 -0.544 0.000 2.293 82 c HA 0.575 5.145 4.570 -0.000 0.000 0.323 82 c C -0.812 173.000 174.090 -0.464 0.000 1.240 82 c CA -0.274 55.468 56.329 -0.979 0.000 1.497 82 c CB -0.497 41.107 42.510 -1.511 0.000 2.171 82 c HN 0.449 nan 8.230 nan 0.000 0.465 83 V N 6.812 126.516 119.914 -0.350 0.000 2.459 83 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 83 V C -0.248 175.684 176.094 -0.270 0.000 1.029 83 V CA -0.417 61.745 62.300 -0.230 0.000 0.874 83 V CB 1.719 33.476 31.823 -0.110 0.000 0.985 83 V HN 0.654 nan 8.190 nan 0.000 0.438 84 V N 6.369 126.166 119.914 -0.196 0.000 2.444 84 V HA 0.516 4.636 4.120 -0.000 0.000 0.294 84 V C -0.437 175.592 176.094 -0.107 0.000 1.022 84 V CA -0.420 61.793 62.300 -0.144 0.000 0.850 84 V CB 1.651 33.445 31.823 -0.048 0.000 0.992 84 V HN 0.649 nan 8.190 nan 0.000 0.426 85 L N 4.687 125.851 121.223 -0.098 0.000 2.341 85 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 85 L C -0.208 176.780 176.870 0.197 0.000 1.005 85 L CA -0.581 54.281 54.840 0.037 0.000 0.818 85 L CB 1.991 44.068 42.059 0.030 0.000 1.259 85 L HN 0.494 nan 8.230 nan 0.000 0.418 86 K N 2.404 122.877 120.400 0.122 0.000 2.292 86 K HA 0.290 4.610 4.320 -0.000 0.000 0.257 86 K C -1.277 175.209 176.600 -0.189 0.000 0.940 86 K CA -0.779 55.531 56.287 0.038 0.000 0.811 86 K CB 1.804 34.314 32.500 0.016 0.000 1.120 86 K HN 0.427 nan 8.250 nan 0.000 0.428 87 Y N 3.494 123.368 120.300 -0.710 0.000 2.465 87 Y HA 0.039 4.589 4.550 -0.000 0.000 0.331 87 Y C -0.668 174.985 175.900 -0.412 0.000 1.102 87 Y CA 0.611 58.118 58.100 -0.988 0.000 1.358 87 Y CB 0.584 38.202 38.460 -1.403 0.000 1.213 87 Y HN 0.506 nan 8.280 nan 0.000 0.525 88 E N 6.441 126.216 120.200 -0.708 0.000 2.275 88 E HA 0.226 4.576 4.350 -0.000 0.000 0.270 88 E C -0.116 176.188 176.600 -0.494 0.000 0.882 88 E CA -0.896 55.271 56.400 -0.389 0.000 0.758 88 E CB 2.531 32.098 29.700 -0.221 0.000 1.195 88 E HN 0.738 nan 8.360 nan 0.000 0.419 89 K N 1.709 121.977 120.400 -0.221 0.000 5.335 89 K HA -0.359 3.961 4.320 -0.000 0.000 0.272 89 K C 1.047 177.532 176.600 -0.192 0.000 0.665 89 K CA 2.735 58.943 56.287 -0.133 0.000 0.885 89 K CB -1.008 31.424 32.500 -0.115 0.000 0.784 89 K HN 0.787 nan 8.250 nan 0.000 0.859 90 D N 0.599 120.852 120.400 -0.245 0.000 2.213 90 D HA 0.192 4.832 4.640 -0.000 0.000 0.205 90 D C 0.747 176.863 176.300 -0.306 0.000 0.961 90 D CA 1.209 55.106 54.000 -0.172 0.000 0.853 90 D CB 0.403 41.146 40.800 -0.095 0.000 0.967 90 D HN 0.554 nan 8.370 nan 0.000 0.496 91 A N -0.788 121.642 122.820 -0.649 0.000 2.456 91 A HA 0.437 4.757 4.320 -0.000 0.000 0.294 91 A C -1.640 175.603 177.584 -0.569 0.000 1.057 91 A CA -0.976 50.708 52.037 -0.588 0.000 0.623 91 A CB -0.227 18.737 19.000 -0.060 0.000 1.338 91 A HN -0.035 nan 8.150 nan 0.000 0.464 92 F N 1.500 121.344 119.950 -0.177 0.000 2.578 92 F HA 0.364 4.891 4.527 -0.000 0.000 0.376 92 F C 0.993 176.739 175.800 -0.091 0.000 1.085 92 F CA 1.369 59.327 58.000 -0.070 0.000 1.260 92 F CB 0.510 39.533 39.000 0.037 0.000 1.095 92 F HN 0.390 nan 8.300 nan 0.000 0.573 93 K N 2.592 123.006 120.400 0.024 0.000 2.385 93 K HA 0.448 4.768 4.320 -0.000 0.000 0.248 93 K C -0.567 176.040 176.600 0.011 0.000 0.955 93 K CA -1.240 55.044 56.287 -0.005 0.000 0.816 93 K CB 2.220 34.682 32.500 -0.064 0.000 1.250 93 K HN 0.457 nan 8.250 nan 0.000 0.434 94 R N 1.905 122.398 120.500 -0.012 0.000 2.347 94 R HA -0.027 4.313 4.340 -0.000 0.000 0.304 94 R C 0.486 176.759 176.300 -0.046 0.000 1.072 94 R CA 0.356 56.434 56.100 -0.036 0.000 0.980 94 R CB 0.541 30.806 30.300 -0.058 0.000 0.986 94 R HN 0.821 nan 8.270 nan 0.000 0.448 95 E N 2.567 122.741 120.200 -0.044 0.000 2.364 95 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 95 E C -0.747 175.792 176.600 -0.101 0.000 0.990 95 E CA 0.194 56.571 56.400 -0.038 0.000 0.886 95 E CB 0.375 30.087 29.700 0.021 0.000 0.866 95 E HN 0.678 nan 8.360 nan 0.000 0.493 96 H N -0.945 117.950 119.070 -0.291 0.000 3.121 96 H HA 0.384 4.940 4.556 -0.000 0.000 0.337 96 H C -2.114 173.047 175.328 -0.279 0.000 1.198 96 H CA -0.600 55.214 56.048 -0.391 0.000 1.274 96 H CB 1.178 30.429 29.762 -0.851 0.000 1.954 96 H HN 0.024 nan 8.280 nan 0.000 0.531 97 L N 3.725 124.549 121.223 -0.666 0.000 2.381 97 L HA 0.871 5.211 4.340 -0.000 0.000 0.274 97 L C -1.147 175.436 176.870 -0.479 0.000 0.988 97 L CA -0.616 53.973 54.840 -0.418 0.000 0.824 97 L CB 1.318 43.208 42.059 -0.281 0.000 1.263 97 L HN 0.804 nan 8.230 nan 0.000 0.410 98 A N 4.255 126.927 122.820 -0.246 0.000 2.386 98 A HA 0.757 5.077 4.320 -0.000 0.000 0.311 98 A C -1.178 176.353 177.584 -0.089 0.000 1.068 98 A CA -0.533 51.431 52.037 -0.122 0.000 0.743 98 A CB 1.837 20.849 19.000 0.019 0.000 1.258 98 A HN 0.732 nan 8.150 nan 0.000 0.429 99 E N 0.664 120.847 120.200 -0.029 0.000 2.256 99 E HA 0.592 4.942 4.350 -0.000 0.000 0.268 99 E C -1.522 175.105 176.600 0.045 0.000 0.877 99 E CA -0.566 55.843 56.400 0.015 0.000 0.757 99 E CB 2.442 32.135 29.700 -0.012 0.000 1.183 99 E HN 0.429 nan 8.360 nan 0.000 0.418 100 V N 1.485 121.477 119.914 0.130 0.000 3.007 100 V HA 0.510 4.630 4.120 -0.000 0.000 0.311 100 V C -0.312 175.886 176.094 0.174 0.000 1.120 100 V CA -0.858 61.509 62.300 0.113 0.000 0.980 100 V CB 2.281 34.207 31.823 0.172 0.000 1.033 100 V HN 0.851 nan 8.190 nan 0.000 0.429 101 T N 1.475 116.101 114.554 0.121 0.000 2.841 101 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 101 T C -1.134 173.686 174.700 0.200 0.000 1.000 101 T CA -0.610 61.616 62.100 0.210 0.000 0.977 101 T CB 1.639 70.662 68.868 0.259 0.000 0.979 101 T HN 0.515 nan 8.240 nan 0.000 0.446 102 L N 2.493 123.857 121.223 0.235 0.000 2.313 102 L HA 0.741 5.080 4.340 -0.000 0.000 0.283 102 L C -0.605 176.350 176.870 0.141 0.000 1.013 102 L CA -0.203 54.731 54.840 0.157 0.000 0.816 102 L CB 2.023 44.163 42.059 0.136 0.000 1.236 102 L HN 0.850 nan 8.230 nan 0.000 0.419 103 S N 3.956 119.716 115.700 0.100 0.000 2.456 103 S HA 0.665 5.135 4.470 -0.000 0.000 0.316 103 S C -0.725 173.908 174.600 0.055 0.000 1.089 103 S CA -0.552 57.696 58.200 0.080 0.000 1.101 103 S CB 1.543 64.788 63.200 0.074 0.000 0.995 103 S HN 0.411 nan 8.310 nan 0.000 0.468 104 V N 4.173 124.114 119.914 0.045 0.000 2.398 104 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 104 V C -0.062 176.051 176.094 0.033 0.000 1.026 104 V CA -0.742 61.571 62.300 0.021 0.000 0.868 104 V CB 1.486 33.302 31.823 -0.012 0.000 0.982 104 V HN 0.577 nan 8.190 nan 0.000 0.443 105 K N 3.248 123.668 120.400 0.032 0.000 2.130 105 K HA 0.801 5.121 4.320 -0.000 0.000 0.268 105 K C 0.027 176.653 176.600 0.043 0.000 0.983 105 K CA -0.101 56.216 56.287 0.050 0.000 0.893 105 K CB 1.675 34.202 32.500 0.045 0.000 1.066 105 K HN 0.803 nan 8.250 nan 0.000 0.450 106 A N 3.228 126.095 122.820 0.078 0.000 3.339 106 A HA 0.197 4.517 4.320 -0.000 0.000 0.219 106 A C -0.916 176.696 177.584 0.046 0.000 0.974 106 A CA -0.640 51.420 52.037 0.038 0.000 1.050 106 A CB -0.082 18.960 19.000 0.070 0.000 1.271 106 A HN 0.638 nan 8.150 nan 0.000 0.565 107 D N 0.042 120.514 120.400 0.119 0.000 2.382 107 D HA 0.269 4.909 4.640 -0.000 0.000 0.240 107 D C -0.396 175.880 176.300 -0.040 0.000 1.146 107 D CA 0.871 55.038 54.000 0.278 0.000 0.897 107 D CB 0.614 41.570 40.800 0.260 0.000 1.197 107 D HN 0.318 nan 8.370 nan 0.000 0.432 108 F N 1.906 121.757 119.950 -0.164 0.000 2.396 108 F HA 0.209 4.736 4.527 -0.000 0.000 0.343 108 F C -1.173 174.567 175.800 -0.101 0.000 1.104 108 F CA -1.500 56.340 58.000 -0.267 0.000 1.161 108 F CB 0.667 39.323 39.000 -0.573 0.000 1.146 108 F HN 0.072 nan 8.300 nan 0.000 0.522 109 P HA 0.030 nan 4.420 nan 0.000 0.273 109 P C -0.560 176.783 177.300 0.072 0.000 1.250 109 P CA -0.375 62.769 63.100 0.073 0.000 0.793 109 P CB 0.391 32.122 31.700 0.052 0.000 1.011 110 T N 3.343 117.930 114.554 0.055 0.000 2.871 110 T HA 0.132 4.482 4.350 -0.000 0.000 0.296 110 T C -1.754 172.959 174.700 0.021 0.000 0.998 110 T CA -0.369 61.754 62.100 0.038 0.000 1.162 110 T CB -0.708 68.183 68.868 0.039 0.000 0.947 110 T HN 0.428 nan 8.240 nan 0.000 0.536 111 P HA 0.143 nan 4.420 nan 0.000 0.269 111 P C -0.626 176.670 177.300 -0.006 0.000 1.215 111 P CA -0.480 62.598 63.100 -0.037 0.000 0.780 111 P CB 0.569 32.200 31.700 -0.114 0.000 0.898 112 S N 1.916 117.619 115.700 0.004 0.000 2.498 112 S HA 0.511 4.981 4.470 -0.000 0.000 0.324 112 S C -0.068 174.555 174.600 0.039 0.000 1.071 112 S CA -0.870 57.351 58.200 0.035 0.000 1.113 112 S CB -0.107 63.120 63.200 0.045 0.000 0.976 112 S HN 0.271 nan 8.310 nan 0.000 0.462 113 I N 4.127 124.735 120.570 0.063 0.000 2.291 113 I HA 0.320 4.489 4.170 -0.000 0.000 0.290 113 I C 0.392 176.506 176.117 -0.004 0.000 1.050 113 I CA -0.337 60.994 61.300 0.052 0.000 1.245 113 I CB 0.947 39.013 38.000 0.110 0.000 1.405 113 I HN 0.785 nan 8.210 nan 0.000 0.478 114 S N 3.757 119.417 115.700 -0.067 0.000 2.503 114 S HA 0.684 5.154 4.470 -0.000 0.000 0.301 114 S C -0.901 173.421 174.600 -0.464 0.000 1.087 114 S CA -0.951 57.119 58.200 -0.216 0.000 1.042 114 S CB 2.134 65.220 63.200 -0.190 0.000 1.043 114 S HN 0.577 nan 8.310 nan 0.000 0.489 115 D N 0.226 120.273 120.400 -0.588 0.000 2.350 115 D HA 0.711 5.351 4.640 -0.000 0.000 0.238 115 D C -0.999 174.835 176.300 -0.778 0.000 0.989 115 D CA -0.622 53.076 54.000 -0.504 0.000 0.921 115 D CB 0.547 41.267 40.800 -0.132 0.000 1.297 115 D HN 0.446 nan 8.370 nan 0.000 0.490 116 F N -1.657 118.324 119.950 0.051 0.000 2.599 116 F HA 0.610 5.137 4.527 -0.000 0.000 0.311 116 F C 0.586 176.407 175.800 0.034 0.000 1.076 116 F CA -1.228 56.802 58.000 0.049 0.000 0.937 116 F CB 1.268 40.282 39.000 0.023 0.000 1.282 116 F HN 0.448 nan 8.300 nan 0.000 0.460 117 E N 2.750 123.079 120.200 0.215 0.000 2.146 117 E HA 0.688 5.038 4.350 -0.000 0.000 0.282 117 E C -0.581 176.071 176.600 0.086 0.000 0.989 117 E CA -0.679 55.793 56.400 0.120 0.000 0.799 117 E CB 0.737 30.503 29.700 0.110 0.000 1.088 117 E HN 0.666 nan 8.360 nan 0.000 0.397 118 I N -0.466 120.126 120.570 0.036 0.000 2.924 118 I HA 0.623 4.793 4.170 -0.000 0.000 0.316 118 I C -1.205 174.910 176.117 -0.002 0.000 1.014 118 I CA -2.296 59.009 61.300 0.010 0.000 1.106 118 I CB 1.906 39.895 38.000 -0.017 0.000 1.311 118 I HN 0.320 nan 8.210 nan 0.000 0.502 119 P HA -0.105 nan 4.420 nan 0.000 0.219 119 P C 0.904 178.195 177.300 -0.016 0.000 1.146 119 P CA 1.312 64.408 63.100 -0.007 0.000 0.808 119 P CB -0.566 31.128 31.700 -0.009 0.000 0.779 120 T N -0.705 113.832 114.554 -0.029 0.000 2.946 120 T HA 0.334 4.684 4.350 -0.000 0.000 0.312 120 T C 1.636 176.312 174.700 -0.039 0.000 1.066 120 T CA 0.720 62.797 62.100 -0.039 0.000 1.138 120 T CB -0.154 68.679 68.868 -0.058 0.000 1.014 120 T HN 0.286 nan 8.240 nan 0.000 0.544 121 S N 1.956 117.636 115.700 -0.033 0.000 2.506 121 S HA -0.052 4.418 4.470 -0.000 0.000 0.312 121 S C 1.902 176.482 174.600 -0.034 0.000 1.079 121 S CA 2.690 60.875 58.200 -0.025 0.000 1.755 121 S CB -1.257 61.930 63.200 -0.022 0.000 1.371 121 S HN 1.742 nan 8.310 nan 0.000 0.430 122 N N -0.436 118.233 118.700 -0.051 0.000 2.328 122 N HA 0.564 5.304 4.740 -0.000 0.000 0.247 122 N C -0.106 175.293 175.510 -0.185 0.000 1.165 122 N CA 0.441 53.447 53.050 -0.074 0.000 0.873 122 N CB -0.391 38.080 38.487 -0.026 0.000 1.125 122 N HN 1.249 nan 8.380 nan 0.000 0.513 123 I N 0.531 120.989 120.570 -0.186 0.000 2.291 123 I HA 0.787 4.957 4.170 -0.000 0.000 0.292 123 I C 0.391 176.302 176.117 -0.343 0.000 1.064 123 I CA -0.987 60.154 61.300 -0.265 0.000 1.269 123 I CB -0.021 37.884 38.000 -0.159 0.000 1.418 123 I HN 0.469 nan 8.210 nan 0.000 0.485 124 R N 4.078 124.177 120.500 -0.669 0.000 2.598 124 R HA 0.746 5.086 4.340 -0.000 0.000 0.279 124 R C -0.174 175.958 176.300 -0.279 0.000 0.984 124 R CA -0.707 55.034 56.100 -0.599 0.000 0.999 124 R CB 1.001 30.654 30.300 -1.079 0.000 1.114 124 R HN 0.867 nan 8.270 nan 0.000 0.493 125 R N 5.061 125.550 120.500 -0.019 0.000 2.409 125 R HA 0.420 4.760 4.340 -0.000 0.000 0.313 125 R C -0.888 175.510 176.300 0.162 0.000 0.953 125 R CA -0.599 55.547 56.100 0.076 0.000 0.849 125 R CB 0.526 30.859 30.300 0.055 0.000 1.171 125 R HN 0.746 nan 8.270 nan 0.000 0.458 126 I N 2.494 123.089 120.570 0.042 0.000 2.433 126 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 126 I C -0.705 175.452 176.117 0.066 0.000 1.001 126 I CA -1.022 60.241 61.300 -0.063 0.000 1.119 126 I CB 1.835 39.601 38.000 -0.390 0.000 1.289 126 I HN 0.472 nan 8.210 nan 0.000 0.438 127 I N 5.836 126.542 120.570 0.227 0.000 2.377 127 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 127 I C -0.440 175.835 176.117 0.264 0.000 0.987 127 I CA -0.626 60.854 61.300 0.299 0.000 1.185 127 I CB 1.838 40.038 38.000 0.334 0.000 1.341 127 I HN 0.725 nan 8.210 nan 0.000 0.455 128 c N 6.122 124.892 118.600 0.284 0.000 2.382 128 c HA 0.857 5.427 4.570 -0.000 0.000 0.327 128 c C 0.143 174.215 174.090 -0.031 0.000 1.250 128 c CA -0.032 56.314 56.329 0.028 0.000 1.707 128 c CB 0.350 42.641 42.510 -0.365 0.000 2.272 128 c HN 0.931 nan 8.230 nan 0.000 0.506 129 S N 3.432 119.106 115.700 -0.043 0.000 2.596 129 S HA 0.874 5.344 4.470 -0.000 0.000 0.270 129 S C -0.808 173.766 174.600 -0.044 0.000 1.155 129 S CA -0.422 57.753 58.200 -0.041 0.000 0.827 129 S CB 1.835 65.046 63.200 0.018 0.000 1.130 129 S HN 1.401 nan 8.310 nan 0.000 0.467 130 T N 0.129 114.664 114.554 -0.032 0.000 3.168 130 T HA 0.633 4.983 4.350 -0.000 0.000 0.373 130 T C -1.094 173.679 174.700 0.122 0.000 1.681 130 T CA 0.251 62.365 62.100 0.024 0.000 1.135 130 T CB 0.721 69.572 68.868 -0.028 0.000 1.477 130 T HN 2.003 nan 8.240 nan 0.000 0.480 131 S N 1.899 117.722 115.700 0.203 0.000 2.903 131 S HA 0.809 5.279 4.470 -0.000 0.000 0.314 131 S C 0.980 175.654 174.600 0.123 0.000 1.177 131 S CA 0.157 58.509 58.200 0.254 0.000 0.859 131 S CB 0.899 64.180 63.200 0.134 0.000 1.265 131 S HN 2.464 nan 8.310 nan 0.000 0.584 132 G N -0.463 108.356 108.800 0.032 0.000 2.221 132 G HA2 0.223 4.183 3.960 -0.000 0.000 0.265 132 G HA3 0.223 4.183 3.960 -0.000 0.000 0.265 132 G C 0.456 175.159 174.900 -0.328 0.000 1.041 132 G CA 0.356 45.399 45.100 -0.095 0.000 0.807 132 G HN 1.439 nan 8.290 nan 0.000 0.502 133 G N -1.593 106.766 108.800 -0.734 0.000 2.714 133 G HA2 0.905 4.865 3.960 -0.000 0.000 0.292 133 G HA3 0.905 4.865 3.960 -0.000 0.000 0.292 133 G C -1.221 173.354 174.900 -0.543 0.000 1.308 133 G CA -0.870 43.433 45.100 -1.329 0.000 0.964 133 G HN 1.051 nan 8.290 nan 0.000 0.484 134 F N 0.717 120.462 119.950 -0.342 0.000 2.665 134 F HA 0.602 5.129 4.527 -0.000 0.000 0.308 134 F C -2.312 173.654 175.800 0.277 0.000 1.112 134 F CA -1.342 56.747 58.000 0.148 0.000 0.972 134 F CB 2.578 41.642 39.000 0.108 0.000 1.295 134 F HN 0.467 nan 8.300 nan 0.000 0.440 135 P HA 0.061 nan 4.420 nan 0.000 0.329 135 P C -0.976 175.957 177.300 -0.613 0.000 1.319 135 P CA -0.168 62.248 63.100 -1.140 0.000 0.742 135 P CB 0.349 31.578 31.700 -0.785 0.000 1.564 136 E N 1.077 120.717 120.200 -0.932 0.000 2.480 136 E HA 0.050 4.400 4.350 -0.000 0.000 0.258 136 E C -1.769 174.314 176.600 -0.863 0.000 0.984 136 E CA -1.351 54.273 56.400 -1.294 0.000 0.930 136 E CB -0.023 29.090 29.700 -0.980 0.000 0.936 136 E HN 0.200 nan 8.360 nan 0.000 0.466 137 P HA 0.167 nan 4.420 nan 0.000 0.279 137 P C -1.196 175.609 177.300 -0.825 0.000 1.252 137 P CA -0.308 62.332 63.100 -0.767 0.000 0.811 137 P CB 0.962 32.064 31.700 -0.997 0.000 1.035 138 H N 1.358 120.261 119.070 -0.279 0.000 3.078 138 H HA 0.279 4.835 4.556 -0.000 0.000 0.319 138 H C -0.298 174.901 175.328 -0.214 0.000 0.995 138 H CA -0.683 55.242 56.048 -0.206 0.000 1.417 138 H CB 1.079 30.754 29.762 -0.146 0.000 1.598 138 H HN 0.271 nan 8.280 nan 0.000 0.515 139 L N 2.845 123.997 121.223 -0.118 0.000 2.439 139 L HA 0.528 4.868 4.340 -0.000 0.000 0.261 139 L C 0.050 176.824 176.870 -0.161 0.000 1.153 139 L CA -0.037 54.676 54.840 -0.212 0.000 0.808 139 L CB 1.075 42.969 42.059 -0.276 0.000 1.126 139 L HN 0.735 nan 8.230 nan 0.000 0.460 140 S N 1.293 116.842 115.700 -0.252 0.000 2.542 140 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 140 S C -1.752 172.725 174.600 -0.205 0.000 1.148 140 S CA -0.923 57.199 58.200 -0.132 0.000 0.886 140 S CB 0.027 63.191 63.200 -0.060 0.000 1.109 140 S HN 0.514 nan 8.310 nan 0.000 0.458 141 W N 1.807 123.051 121.300 -0.093 0.000 2.520 141 W HA 0.775 5.435 4.660 0.000 0.000 0.323 141 W C -0.617 175.848 176.519 -0.090 0.000 1.062 141 W CA -0.793 56.477 57.345 -0.124 0.000 1.215 141 W CB 1.456 30.777 29.460 -0.232 0.000 1.340 141 W HN 0.607 nan 8.180 nan 0.000 0.516 142 L N 2.216 123.566 121.223 0.212 0.000 2.436 142 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 142 L C 0.578 177.606 176.870 0.264 0.000 0.974 142 L CA -0.669 54.272 54.840 0.169 0.000 0.826 142 L CB 2.351 44.480 42.059 0.117 0.000 1.291 142 L HN 0.607 nan 8.230 nan 0.000 0.406 143 E N 2.094 122.455 120.200 0.268 0.000 2.121 143 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 143 E C 0.271 177.005 176.600 0.223 0.000 0.940 143 E CA 0.374 57.009 56.400 0.391 0.000 0.884 143 E CB 0.639 30.604 29.700 0.442 0.000 0.874 143 E HN 0.594 nan 8.360 nan 0.000 0.471 144 N N -0.108 118.690 118.700 0.163 0.000 2.679 144 N HA 0.192 4.932 4.740 -0.000 0.000 0.302 144 N C -0.617 174.945 175.510 0.086 0.000 1.941 144 N CA 0.556 53.673 53.050 0.111 0.000 0.875 144 N CB 1.394 39.941 38.487 0.099 0.000 1.278 144 N HN 0.398 nan 8.380 nan 0.000 0.490 145 G N 1.051 109.902 108.800 0.085 0.000 2.168 145 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 145 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 145 G C 0.040 174.976 174.900 0.059 0.000 0.997 145 G CA 0.388 45.526 45.100 0.063 0.000 0.708 145 G HN 0.420 nan 8.290 nan 0.000 0.520 146 E N 0.323 120.567 120.200 0.074 0.000 2.155 146 E HA 0.504 4.854 4.350 -0.000 0.000 0.264 146 E C 0.030 176.666 176.600 0.061 0.000 0.886 146 E CA -0.785 55.652 56.400 0.062 0.000 0.752 146 E CB 0.693 30.434 29.700 0.068 0.000 1.133 146 E HN 0.334 nan 8.360 nan 0.000 0.414 147 E N 5.264 125.490 120.200 0.044 0.000 2.238 147 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 147 E C -0.184 176.434 176.600 0.031 0.000 1.136 147 E CA -0.100 56.325 56.400 0.042 0.000 0.929 147 E CB 0.260 29.976 29.700 0.026 0.000 1.010 147 E HN 0.540 nan 8.360 nan 0.000 0.440 148 L N 3.472 124.715 121.223 0.032 0.000 2.464 148 L HA 0.212 4.552 4.340 -0.000 0.000 0.224 148 L C 0.321 177.171 176.870 -0.034 0.000 1.219 148 L CA -0.548 54.273 54.840 -0.032 0.000 0.831 148 L CB 0.191 42.165 42.059 -0.142 0.000 1.284 148 L HN 0.519 nan 8.230 nan 0.000 0.522 149 N N -0.089 118.549 118.700 -0.103 0.000 2.442 149 N HA 0.516 5.256 4.740 -0.000 0.000 0.274 149 N C -0.879 174.527 175.510 -0.173 0.000 1.002 149 N CA -0.214 52.782 53.050 -0.090 0.000 0.910 149 N CB 1.802 40.244 38.487 -0.075 0.000 1.244 149 N HN 0.647 nan 8.380 nan 0.000 0.492 150 A N 1.781 124.525 122.820 -0.126 0.000 2.264 150 A HA 0.514 4.834 4.320 -0.000 0.000 0.304 150 A C 0.879 178.393 177.584 -0.117 0.000 1.100 150 A CA -0.333 51.584 52.037 -0.200 0.000 0.839 150 A CB 0.345 19.329 19.000 -0.027 0.000 1.121 150 A HN 0.568 nan 8.150 nan 0.000 0.496 151 I N 0.510 121.002 120.570 -0.129 0.000 2.201 151 I HA -0.014 4.156 4.170 -0.000 0.000 0.233 151 I C 0.472 176.566 176.117 -0.038 0.000 1.067 151 I CA 1.154 62.404 61.300 -0.083 0.000 1.354 151 I CB -0.519 37.427 38.000 -0.089 0.000 1.108 151 I HN 0.574 nan 8.210 nan 0.000 0.411 152 N N 0.091 118.780 118.700 -0.019 0.000 2.238 152 N HA 0.565 5.305 4.740 -0.000 0.000 0.302 152 N C -1.050 174.486 175.510 0.044 0.000 1.072 152 N CA -0.328 52.726 53.050 0.007 0.000 0.792 152 N CB 2.094 40.579 38.487 -0.003 0.000 1.425 152 N HN 0.061 nan 8.380 nan 0.000 0.478 153 T N -0.559 114.019 114.554 0.040 0.000 2.933 153 T HA 0.694 5.044 4.350 -0.000 0.000 0.305 153 T C -0.519 174.196 174.700 0.025 0.000 1.092 153 T CA -0.740 61.389 62.100 0.048 0.000 1.008 153 T CB 1.744 70.648 68.868 0.061 0.000 1.102 153 T HN 0.575 nan 8.240 nan 0.000 0.469 154 T N -0.967 113.598 114.554 0.018 0.000 2.952 154 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 154 T C -1.180 173.528 174.700 0.013 0.000 1.064 154 T CA -0.714 61.396 62.100 0.017 0.000 1.008 154 T CB 1.382 70.262 68.868 0.019 0.000 1.078 154 T HN 0.438 nan 8.240 nan 0.000 0.459 155 V N 3.127 123.055 119.914 0.024 0.000 2.540 155 V HA 0.844 4.964 4.120 -0.000 0.000 0.302 155 V C -0.017 176.141 176.094 0.108 0.000 1.035 155 V CA -0.562 61.764 62.300 0.043 0.000 0.873 155 V CB 1.792 33.606 31.823 -0.015 0.000 0.992 155 V HN 1.308 nan 8.190 nan 0.000 0.428 156 S N 3.846 119.641 115.700 0.159 0.000 2.599 156 S HA 0.776 5.246 4.470 -0.000 0.000 0.287 156 S C -1.087 173.596 174.600 0.139 0.000 1.105 156 S CA -0.794 57.487 58.200 0.136 0.000 0.899 156 S CB 2.345 65.585 63.200 0.066 0.000 1.100 156 S HN 0.716 nan 8.310 nan 0.000 0.482 157 Q N 0.764 120.544 119.800 -0.033 0.000 2.337 157 Q HA 0.270 4.610 4.340 -0.000 0.000 0.270 157 Q C -1.640 174.257 176.000 -0.172 0.000 1.043 157 Q CA -0.531 55.084 55.803 -0.314 0.000 0.794 157 Q CB 1.683 30.064 28.738 -0.596 0.000 1.281 157 Q HN 0.815 nan 8.270 nan 0.000 0.446 158 D N 5.830 126.134 120.400 -0.160 0.000 2.346 158 D HA 0.042 4.682 4.640 -0.000 0.000 0.260 158 D C -1.439 174.803 176.300 -0.096 0.000 1.252 158 D CA -1.424 52.520 54.000 -0.093 0.000 0.895 158 D CB 1.397 42.154 40.800 -0.072 0.000 1.097 158 D HN 0.454 nan 8.370 nan 0.000 0.489 159 P HA -0.146 nan 4.420 nan 0.000 0.224 159 P C 0.748 178.014 177.300 -0.057 0.000 1.142 159 P CA 0.908 63.973 63.100 -0.057 0.000 0.778 159 P CB 0.684 32.361 31.700 -0.038 0.000 0.764 160 E N -0.768 119.397 120.200 -0.058 0.000 2.228 160 E HA -0.008 4.342 4.350 -0.000 0.000 0.197 160 E C 2.022 178.581 176.600 -0.068 0.000 0.909 160 E CA 1.545 57.911 56.400 -0.057 0.000 0.911 160 E CB -0.365 29.308 29.700 -0.044 0.000 0.887 160 E HN 0.316 nan 8.360 nan 0.000 0.481 161 T N -1.903 112.608 114.554 -0.072 0.000 3.067 161 T HA 0.070 4.420 4.350 -0.000 0.000 0.257 161 T C 0.693 175.330 174.700 -0.105 0.000 1.105 161 T CA 0.941 62.993 62.100 -0.080 0.000 1.104 161 T CB 0.196 69.025 68.868 -0.066 0.000 0.925 161 T HN 0.191 nan 8.240 nan 0.000 0.498 162 E N -0.233 119.899 120.200 -0.113 0.000 4.071 162 E HA -0.137 4.213 4.350 -0.000 0.000 0.355 162 E C -0.280 176.260 176.600 -0.100 0.000 0.653 162 E CA 0.500 56.828 56.400 -0.121 0.000 1.298 162 E CB -1.949 27.652 29.700 -0.165 0.000 1.712 162 E HN 0.544 nan 8.360 nan 0.000 0.416 163 L N 0.937 122.106 121.223 -0.090 0.000 2.452 163 L HA 0.299 4.639 4.340 -0.000 0.000 0.267 163 L C 0.381 177.189 176.870 -0.104 0.000 1.188 163 L CA 0.121 54.946 54.840 -0.025 0.000 0.821 163 L CB 0.137 42.177 42.059 -0.032 0.000 1.102 163 L HN -0.027 nan 8.230 nan 0.000 0.470 164 Y N 0.348 120.716 120.300 0.113 0.000 2.446 164 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 164 Y C 0.200 176.234 175.900 0.224 0.000 1.055 164 Y CA -0.725 57.478 58.100 0.172 0.000 1.101 164 Y CB 1.944 40.554 38.460 0.251 0.000 1.221 164 Y HN 0.544 nan 8.280 nan 0.000 0.460 165 A N 2.379 125.393 122.820 0.324 0.000 2.343 165 A HA 0.713 5.033 4.320 -0.000 0.000 0.308 165 A C -1.657 175.995 177.584 0.114 0.000 1.092 165 A CA -0.685 51.472 52.037 0.200 0.000 0.751 165 A CB 1.268 20.337 19.000 0.114 0.000 1.203 165 A HN 0.570 nan 8.150 nan 0.000 0.452 166 V N 1.742 121.668 119.914 0.020 0.000 2.960 166 V HA 0.944 5.064 4.120 -0.000 0.000 0.315 166 V C -0.260 175.802 176.094 -0.054 0.000 1.087 166 V CA 0.032 62.292 62.300 -0.067 0.000 0.982 166 V CB 2.326 34.016 31.823 -0.221 0.000 1.039 166 V HN 1.368 nan 8.190 nan 0.000 0.437 167 S N 2.721 118.396 115.700 -0.041 0.000 2.542 167 S HA 0.686 5.156 4.470 -0.000 0.000 0.276 167 S C -1.371 173.247 174.600 0.029 0.000 1.148 167 S CA -0.030 58.166 58.200 -0.007 0.000 0.886 167 S CB 1.708 64.922 63.200 0.022 0.000 1.109 167 S HN 1.281 nan 8.310 nan 0.000 0.458 168 S N 2.205 117.963 115.700 0.097 0.000 2.537 168 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 168 S C -1.954 172.849 174.600 0.338 0.000 1.142 168 S CA -0.704 57.627 58.200 0.218 0.000 0.870 168 S CB 1.220 64.602 63.200 0.304 0.000 1.112 168 S HN 0.683 nan 8.310 nan 0.000 0.466 169 K N 2.295 122.806 120.400 0.186 0.000 2.221 169 K HA 0.700 5.020 4.320 -0.000 0.000 0.258 169 K C -1.216 175.271 176.600 -0.190 0.000 0.944 169 K CA -0.655 55.655 56.287 0.038 0.000 0.823 169 K CB 1.939 34.430 32.500 -0.014 0.000 1.113 169 K HN 0.569 nan 8.250 nan 0.000 0.431 170 L N 1.803 122.762 121.223 -0.440 0.000 2.455 170 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 170 L C -1.812 174.808 176.870 -0.416 0.000 0.968 170 L CA -0.600 53.815 54.840 -0.708 0.000 0.827 170 L CB 2.178 43.247 42.059 -1.650 0.000 1.317 170 L HN 0.563 nan 8.230 nan 0.000 0.407 171 D N 3.459 123.694 120.400 -0.275 0.000 2.269 171 D HA 0.736 5.376 4.640 -0.000 0.000 0.244 171 D C -1.085 175.224 176.300 0.015 0.000 0.992 171 D CA 0.301 54.250 54.000 -0.084 0.000 0.894 171 D CB 1.888 42.615 40.800 -0.121 0.000 1.248 171 D HN 0.386 nan 8.370 nan 0.000 0.468 172 F N -1.435 118.379 119.950 -0.225 0.000 2.745 172 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 172 F C -1.067 174.664 175.800 -0.115 0.000 1.155 172 F CA -1.291 56.601 58.000 -0.180 0.000 0.937 172 F CB 0.879 39.776 39.000 -0.172 0.000 1.361 172 F HN 0.013 nan 8.300 nan 0.000 0.472 173 N N 1.561 120.213 118.700 -0.081 0.000 2.434 173 N HA 0.286 5.026 4.740 -0.000 0.000 0.272 173 N C 0.372 175.799 175.510 -0.138 0.000 1.040 173 N CA -0.241 52.735 53.050 -0.123 0.000 0.956 173 N CB 1.545 40.074 38.487 0.069 0.000 1.108 173 N HN 0.816 nan 8.380 nan 0.000 0.481 174 M N 1.038 120.458 119.600 -0.301 0.000 2.686 174 M HA -0.099 4.381 4.480 -0.000 0.000 0.246 174 M C 1.835 178.320 176.300 0.309 0.000 1.096 174 M CA 0.625 55.888 55.300 -0.062 0.000 1.076 174 M CB -0.185 32.430 32.600 0.025 0.000 1.504 174 M HN 0.587 nan 8.290 nan 0.000 0.524 175 T N -2.515 112.129 114.554 0.149 0.000 2.643 175 T HA -0.074 4.276 4.350 -0.000 0.000 0.256 175 T C 1.278 176.054 174.700 0.127 0.000 1.061 175 T CA 1.299 63.478 62.100 0.132 0.000 1.163 175 T CB -0.596 68.314 68.868 0.069 0.000 0.865 175 T HN 0.336 nan 8.240 nan 0.000 0.407 176 T N 1.837 116.417 114.554 0.044 0.000 2.802 176 T HA 0.391 4.741 4.350 -0.000 0.000 0.305 176 T C 0.175 174.783 174.700 -0.154 0.000 1.053 176 T CA 0.235 62.281 62.100 -0.090 0.000 1.058 176 T CB -0.582 68.179 68.868 -0.178 0.000 0.988 176 T HN 0.813 nan 8.240 nan 0.000 0.539 177 N N 2.296 120.898 118.700 -0.163 0.000 2.458 177 N HA 0.344 5.084 4.740 -0.000 0.000 0.270 177 N C -0.527 174.829 175.510 -0.257 0.000 1.102 177 N CA -0.439 52.567 53.050 -0.074 0.000 0.967 177 N CB 0.015 38.468 38.487 -0.057 0.000 1.078 177 N HN 0.741 nan 8.380 nan 0.000 0.471 178 H N -0.139 118.978 119.070 0.078 0.000 2.690 178 H HA 0.643 5.199 4.556 -0.000 0.000 0.368 178 H C -0.874 174.216 175.328 -0.398 0.000 1.150 178 H CA -0.722 55.142 56.048 -0.307 0.000 1.174 178 H CB 2.137 31.461 29.762 -0.730 0.000 1.684 178 H HN 0.565 nan 8.280 nan 0.000 0.538 179 S N 4.005 119.514 115.700 -0.318 0.000 2.664 179 S HA 0.438 4.908 4.470 -0.000 0.000 0.262 179 S C -1.074 173.495 174.600 -0.051 0.000 1.229 179 S CA -0.571 57.530 58.200 -0.164 0.000 1.151 179 S CB -0.503 62.676 63.200 -0.036 0.000 1.054 179 S HN 0.398 nan 8.310 nan 0.000 0.483 180 F N 3.652 123.682 119.950 0.134 0.000 2.399 180 F HA 0.581 5.108 4.527 -0.000 0.000 0.328 180 F C 0.491 176.398 175.800 0.178 0.000 1.084 180 F CA -1.084 57.008 58.000 0.152 0.000 1.053 180 F CB 1.686 40.774 39.000 0.146 0.000 1.209 180 F HN 0.282 nan 8.300 nan 0.000 0.502 181 M N 4.032 123.858 119.600 0.376 0.000 2.204 181 M HA 0.339 4.819 4.480 -0.000 0.000 0.293 181 M C -1.776 174.567 176.300 0.072 0.000 0.994 181 M CA -0.460 54.955 55.300 0.191 0.000 0.925 181 M CB 1.474 34.148 32.600 0.124 0.000 1.577 181 M HN 0.738 nan 8.290 nan 0.000 0.439 182 c N 7.081 125.630 118.600 -0.085 0.000 2.135 182 c HA 0.501 5.071 4.570 -0.000 0.000 0.345 182 c C -0.378 173.533 174.090 -0.298 0.000 1.067 182 c CA -0.679 55.392 56.329 -0.430 0.000 1.517 182 c CB -0.991 41.131 42.510 -0.647 0.000 1.923 182 c HN 0.804 nan 8.230 nan 0.000 0.466 183 L N 7.596 128.675 121.223 -0.239 0.000 2.278 183 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 183 L C -0.547 176.212 176.870 -0.185 0.000 1.072 183 L CA 0.290 55.038 54.840 -0.153 0.000 0.819 183 L CB 0.485 42.498 42.059 -0.076 0.000 1.176 183 L HN 0.524 nan 8.230 nan 0.000 0.435 184 I N 5.533 126.001 120.570 -0.171 0.000 2.354 184 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 184 I C -0.101 175.979 176.117 -0.062 0.000 0.989 184 I CA -0.142 61.030 61.300 -0.213 0.000 1.188 184 I CB 1.336 39.105 38.000 -0.385 0.000 1.342 184 I HN 0.489 nan 8.210 nan 0.000 0.457 185 K N 7.184 127.570 120.400 -0.024 0.000 2.394 185 K HA 0.488 4.808 4.320 -0.000 0.000 0.260 185 K C -1.491 175.187 176.600 0.129 0.000 0.967 185 K CA -0.669 55.677 56.287 0.099 0.000 0.855 185 K CB 1.602 34.142 32.500 0.066 0.000 1.101 185 K HN 0.618 nan 8.250 nan 0.000 0.433 186 Y N -0.079 120.154 120.300 -0.113 0.000 2.327 186 Y HA 0.545 5.095 4.550 -0.000 0.000 0.325 186 Y C 0.431 176.279 175.900 -0.086 0.000 0.999 186 Y CA -0.989 57.032 58.100 -0.132 0.000 1.195 186 Y CB 1.195 39.673 38.460 0.029 0.000 1.132 186 Y HN 0.826 nan 8.280 nan 0.000 0.455 187 G N 2.632 111.336 108.800 -0.160 0.000 2.552 187 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 187 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 187 G C -0.090 174.610 174.900 -0.332 0.000 1.234 187 G CA 0.228 45.127 45.100 -0.335 0.000 0.944 187 G HN 0.894 nan 8.290 nan 0.000 0.568 188 H N 0.592 119.588 119.070 -0.123 0.000 2.669 188 H HA 0.429 4.985 4.556 -0.000 0.000 0.297 188 H C 0.863 176.097 175.328 -0.157 0.000 1.071 188 H CA 0.774 56.761 56.048 -0.102 0.000 1.182 188 H CB -0.615 29.106 29.762 -0.068 0.000 1.343 188 H HN 0.298 nan 8.280 nan 0.000 0.582 189 L N 1.001 122.088 121.223 -0.227 0.000 2.350 189 L HA 0.571 4.911 4.340 -0.000 0.000 0.260 189 L C 0.035 176.791 176.870 -0.190 0.000 1.015 189 L CA -1.151 53.494 54.840 -0.326 0.000 0.821 189 L CB 2.546 44.152 42.059 -0.755 0.000 1.370 189 L HN 0.156 nan 8.230 nan 0.000 0.416 190 R N 0.494 121.004 120.500 0.017 0.000 2.668 190 R HA 0.893 5.233 4.340 -0.000 0.000 0.272 190 R C -2.074 174.350 176.300 0.205 0.000 1.019 190 R CA -0.882 55.316 56.100 0.164 0.000 0.894 190 R CB 2.180 32.522 30.300 0.069 0.000 1.228 190 R HN 0.287 nan 8.270 nan 0.000 0.460 191 V N 2.014 122.034 119.914 0.178 0.000 2.789 191 V HA 0.336 4.456 4.120 -0.000 0.000 0.300 191 V C -1.143 174.955 176.094 0.008 0.000 1.184 191 V CA -0.650 61.715 62.300 0.108 0.000 0.930 191 V CB 1.826 33.735 31.823 0.144 0.000 1.041 191 V HN 1.103 nan 8.190 nan 0.000 0.430 192 N N 3.385 122.083 118.700 -0.003 0.000 3.369 192 N HA 0.911 5.651 4.740 -0.000 0.000 0.362 192 N C -0.876 174.621 175.510 -0.022 0.000 1.523 192 N CA -0.809 52.212 53.050 -0.047 0.000 0.684 192 N CB 1.402 39.866 38.487 -0.038 0.000 1.796 192 N HN 0.534 nan 8.380 nan 0.000 0.641 193 Q N -0.727 119.062 119.800 -0.018 0.000 2.541 193 Q HA 0.333 4.673 4.340 -0.000 0.000 0.259 193 Q C -2.094 173.947 176.000 0.068 0.000 0.974 193 Q CA -0.576 55.242 55.803 0.025 0.000 0.955 193 Q CB 1.267 30.016 28.738 0.018 0.000 1.517 193 Q HN 0.842 nan 8.270 nan 0.000 0.412 194 T N 0.624 115.242 114.554 0.106 0.000 2.859 194 T HA 0.784 5.134 4.350 -0.000 0.000 0.281 194 T C -0.894 173.948 174.700 0.236 0.000 1.005 194 T CA -0.540 61.658 62.100 0.164 0.000 1.025 194 T CB 0.853 69.789 68.868 0.113 0.000 0.977 194 T HN 0.447 nan 8.240 nan 0.000 0.458 195 F N 2.497 122.529 119.950 0.137 0.000 2.495 195 F HA 0.630 5.157 4.527 -0.000 0.000 0.327 195 F C -0.683 175.166 175.800 0.080 0.000 1.103 195 F CA -1.055 57.022 58.000 0.129 0.000 0.949 195 F CB 1.650 40.763 39.000 0.188 0.000 1.142 195 F HN 0.580 nan 8.300 nan 0.000 0.457 196 N N 4.997 123.347 118.700 -0.583 0.000 2.269 196 N HA 0.271 5.011 4.740 -0.000 0.000 0.304 196 N C -1.807 173.453 175.510 -0.417 0.000 1.072 196 N CA -0.372 52.449 53.050 -0.382 0.000 0.802 196 N CB 2.320 40.672 38.487 -0.225 0.000 1.348 196 N HN 0.732 nan 8.380 nan 0.000 0.484 197 W N 2.151 123.247 121.300 -0.341 0.000 2.950 197 W HA 0.384 5.044 4.660 -0.000 0.000 0.340 197 W C -0.716 175.738 176.519 -0.109 0.000 1.139 197 W CA -0.326 56.931 57.345 -0.147 0.000 1.188 197 W CB 1.930 31.440 29.460 0.083 0.000 1.426 197 W HN 0.505 nan 8.180 nan 0.000 0.531 198 N N 0.234 118.666 118.700 -0.446 0.000 3.189 198 N HA 0.058 4.798 4.740 -0.000 0.000 0.204 198 N C 0.295 175.687 175.510 -0.197 0.000 1.231 198 N CA 0.564 53.460 53.050 -0.256 0.000 1.130 198 N CB 0.564 38.897 38.487 -0.256 0.000 1.393 198 N HN 0.392 nan 8.380 nan 0.000 0.540 199 T N 0.000 114.397 114.554 -0.262 0.000 3.816 199 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 199 T CA 0.000 62.024 62.100 -0.127 0.000 1.349 199 T CB 0.000 68.801 68.868 -0.111 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658