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 2pht_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.347 176.300 0.079 0.000 2.045 2 D CA 0.000 54.058 54.000 0.096 0.000 0.868 2 D CB 0.000 40.837 40.800 0.061 0.000 0.688 3 S N 0.521 116.278 115.700 0.094 0.000 2.538 3 S HA 0.790 5.356 4.470 0.161 0.000 0.288 3 S C -1.120 173.548 174.600 0.113 0.000 1.108 3 S CA -0.779 57.471 58.200 0.083 0.000 0.971 3 S CB 2.781 66.009 63.200 0.047 0.000 1.041 3 S HN 0.124 nan 8.310 nan 0.000 0.483 4 L N 1.419 122.717 121.223 0.124 0.000 2.455 4 L HA 0.892 5.329 4.340 0.161 0.000 0.264 4 L C -0.901 176.023 176.870 0.090 0.000 0.968 4 L CA 0.151 55.089 54.840 0.163 0.000 0.827 4 L CB 2.117 44.338 42.059 0.270 0.000 1.317 4 L HN 0.990 nan 8.230 nan 0.000 0.407 5 S N 3.456 119.184 115.700 0.047 0.000 2.537 5 S HA 0.911 5.477 4.470 0.161 0.000 0.270 5 S C -1.603 172.938 174.600 -0.099 0.000 1.142 5 S CA -0.394 57.731 58.200 -0.124 0.000 0.870 5 S CB 0.926 64.057 63.200 -0.116 0.000 1.112 5 S HN 0.795 nan 8.310 nan 0.000 0.466 6 F N 0.234 120.051 119.950 -0.222 0.000 2.678 6 F HA 0.881 5.503 4.527 0.158 0.000 0.308 6 F C -0.337 175.242 175.800 -0.367 0.000 1.118 6 F CA -0.713 57.067 58.000 -0.367 0.000 0.959 6 F CB 0.997 39.609 39.000 -0.646 0.000 1.305 6 F HN 0.750 nan 8.300 nan 0.000 0.443 7 G N 1.100 109.814 108.800 -0.142 0.000 2.687 7 G HA2 0.619 4.675 3.960 0.161 0.000 0.301 7 G HA3 0.619 4.675 3.960 0.161 0.000 0.301 7 G C -2.365 172.383 174.900 -0.253 0.000 1.416 7 G CA -0.708 44.314 45.100 -0.130 0.000 1.005 7 G HN 0.523 nan 8.290 nan 0.000 0.509 8 F N 2.862 122.779 119.950 -0.055 0.000 2.363 8 F HA 0.351 4.989 4.527 0.186 0.000 0.366 8 F C -1.637 174.014 175.800 -0.248 0.000 1.083 8 F CA -2.064 55.792 58.000 -0.240 0.000 1.176 8 F CB 2.680 41.327 39.000 -0.588 0.000 1.432 8 F HN 0.303 nan 8.300 nan 0.000 0.482 9 P HA -0.074 nan 4.420 nan 0.000 0.218 9 P C 0.350 177.639 177.300 -0.018 0.000 1.149 9 P CA 1.362 64.464 63.100 0.004 0.000 0.817 9 P CB 0.241 31.942 31.700 0.002 0.000 0.785 10 T N -5.298 109.207 114.554 -0.082 0.000 2.754 10 T HA 0.543 4.990 4.350 0.161 0.000 0.296 10 T C -1.256 173.332 174.700 -0.188 0.000 1.205 10 T CA -0.714 61.356 62.100 -0.051 0.000 1.009 10 T CB 0.858 69.764 68.868 0.063 0.000 1.368 10 T HN -0.304 nan 8.240 nan 0.000 0.509 11 F N 1.382 121.454 119.950 0.203 0.000 2.564 11 F HA 0.480 5.119 4.527 0.187 0.000 0.361 11 F C -2.605 173.298 175.800 0.172 0.000 1.161 11 F CA -2.142 55.986 58.000 0.212 0.000 1.198 11 F CB 1.190 40.271 39.000 0.135 0.000 1.424 11 F HN 0.288 nan 8.300 nan 0.000 0.517 12 P HA 0.090 nan 4.420 nan 0.000 0.269 12 P C 0.750 178.177 177.300 0.213 0.000 1.215 12 P CA 0.281 63.504 63.100 0.205 0.000 0.780 12 P CB 0.921 32.715 31.700 0.157 0.000 0.898 13 S N -0.190 115.597 115.700 0.145 0.000 2.419 13 S HA -0.167 4.399 4.470 0.161 0.000 0.235 13 S C 0.867 175.537 174.600 0.116 0.000 1.019 13 S CA 1.325 59.591 58.200 0.110 0.000 0.982 13 S CB -0.773 62.462 63.200 0.059 0.000 0.789 13 S HN 0.621 nan 8.310 nan 0.000 0.490 14 D N 2.281 122.756 120.400 0.125 0.000 2.551 14 D HA 0.107 4.843 4.640 0.161 0.000 0.223 14 D C -0.272 176.126 176.300 0.162 0.000 1.144 14 D CA -0.070 53.999 54.000 0.116 0.000 1.025 14 D CB 0.006 40.859 40.800 0.088 0.000 1.085 14 D HN 0.038 nan 8.370 nan 0.000 0.506 15 Q N 1.856 121.780 119.800 0.205 0.000 2.230 15 Q HA 0.318 4.754 4.340 0.161 0.000 0.253 15 Q C 0.535 176.650 176.000 0.191 0.000 0.919 15 Q CA -0.440 55.520 55.803 0.263 0.000 0.908 15 Q CB 1.979 30.954 28.738 0.395 0.000 1.245 15 Q HN 0.269 nan 8.270 nan 0.000 0.437 16 K N 0.687 121.175 120.400 0.146 0.000 2.511 16 K HA 0.193 4.609 4.320 0.161 0.000 0.206 16 K C 0.235 176.828 176.600 -0.010 0.000 1.333 16 K CA 0.166 56.492 56.287 0.066 0.000 0.957 16 K CB 0.758 33.281 32.500 0.039 0.000 1.172 16 K HN 0.384 nan 8.250 nan 0.000 0.547 17 N N 1.131 119.814 118.700 -0.029 0.000 2.279 17 N HA 0.182 5.019 4.740 0.161 0.000 0.226 17 N C -0.372 174.943 175.510 -0.325 0.000 1.126 17 N CA 0.118 53.010 53.050 -0.262 0.000 0.846 17 N CB 0.942 39.180 38.487 -0.415 0.000 1.050 17 N HN 0.076 nan 8.380 nan 0.000 0.502 18 L N 1.096 122.215 121.223 -0.173 0.000 2.341 18 L HA 0.551 4.987 4.340 0.161 0.000 0.278 18 L C -0.101 176.521 176.870 -0.413 0.000 1.005 18 L CA -0.684 53.961 54.840 -0.326 0.000 0.818 18 L CB 2.268 44.036 42.059 -0.486 0.000 1.259 18 L HN -0.177 nan 8.230 nan 0.000 0.418 19 I N 2.877 123.222 120.570 -0.374 0.000 2.312 19 I HA 0.244 4.510 4.170 0.161 0.000 0.291 19 I C -0.686 175.233 176.117 -0.330 0.000 1.031 19 I CA -0.145 61.010 61.300 -0.242 0.000 1.293 19 I CB 0.674 38.585 38.000 -0.148 0.000 1.403 19 I HN 0.325 nan 8.210 nan 0.000 0.484 20 F N 5.115 125.044 119.950 -0.035 0.000 2.410 20 F HA 0.431 5.075 4.527 0.195 0.000 0.349 20 F C 0.382 176.162 175.800 -0.034 0.000 1.117 20 F CA -0.326 57.651 58.000 -0.038 0.000 1.104 20 F CB 1.106 40.082 39.000 -0.040 0.000 1.122 20 F HN 0.391 nan 8.300 nan 0.000 0.483 21 Q N 1.675 121.551 119.800 0.127 0.000 2.394 21 Q HA 0.630 5.066 4.340 0.161 0.000 0.273 21 Q C 0.403 176.431 176.000 0.046 0.000 1.089 21 Q CA -0.617 55.222 55.803 0.060 0.000 0.812 21 Q CB 2.551 31.300 28.738 0.019 0.000 1.353 21 Q HN 0.898 nan 8.270 nan 0.000 0.438 22 G N 2.162 110.973 108.800 0.018 0.000 2.527 22 G HA2 -0.294 3.762 3.960 0.161 0.000 0.268 22 G HA3 -0.294 3.762 3.960 0.161 0.000 0.268 22 G C -0.115 174.787 174.900 0.003 0.000 1.175 22 G CA 0.256 45.355 45.100 -0.001 0.000 0.962 22 G HN 0.749 nan 8.290 nan 0.000 0.560 23 D N 1.853 122.249 120.400 -0.006 0.000 2.340 23 D HA 0.401 5.137 4.640 0.161 0.000 0.220 23 D C 1.518 177.814 176.300 -0.006 0.000 1.039 23 D CA 0.871 54.863 54.000 -0.013 0.000 0.866 23 D CB -0.136 40.653 40.800 -0.019 0.000 0.913 23 D HN 0.878 nan 8.370 nan 0.000 0.523 24 A N 1.448 124.288 122.820 0.034 0.000 2.531 24 A HA 0.265 4.681 4.320 0.161 0.000 0.236 24 A C 0.512 178.108 177.584 0.021 0.000 1.062 24 A CA 0.325 52.410 52.037 0.079 0.000 0.760 24 A CB 0.135 19.241 19.000 0.176 0.000 0.995 24 A HN 0.268 nan 8.150 nan 0.000 0.501 25 Q N 0.974 120.747 119.800 -0.046 0.000 2.702 25 Q HA 0.541 4.977 4.340 0.161 0.000 0.289 25 Q C -1.620 174.296 176.000 -0.141 0.000 0.923 25 Q CA -1.035 54.601 55.803 -0.279 0.000 0.787 25 Q CB 0.673 29.259 28.738 -0.252 0.000 1.476 25 Q HN 0.435 nan 8.270 nan 0.000 0.402 26 I N 1.492 121.949 120.570 -0.189 0.000 2.428 26 I HA 0.508 4.774 4.170 0.161 0.000 0.289 26 I C -0.424 175.679 176.117 -0.023 0.000 1.019 26 I CA -0.087 61.193 61.300 -0.034 0.000 1.351 26 I CB 1.068 39.091 38.000 0.038 0.000 1.412 26 I HN 0.655 nan 8.210 nan 0.000 0.513 27 K N 5.849 126.262 120.400 0.021 0.000 2.571 27 K HA 0.289 4.706 4.320 0.161 0.000 0.252 27 K C -0.421 176.212 176.600 0.055 0.000 0.956 27 K CA -0.624 55.677 56.287 0.025 0.000 0.822 27 K CB 0.969 33.474 32.500 0.007 0.000 1.286 27 K HN 0.796 nan 8.250 nan 0.000 0.439 28 N N 3.500 122.235 118.700 0.058 0.000 2.740 28 N HA -0.186 4.650 4.740 0.161 0.000 0.248 28 N C -0.494 175.078 175.510 0.102 0.000 1.062 28 N CA 1.188 54.280 53.050 0.070 0.000 0.704 28 N CB -1.138 37.386 38.487 0.061 0.000 0.968 28 N HN 0.918 nan 8.380 nan 0.000 0.547 29 N N -3.043 115.733 118.700 0.127 0.000 2.741 29 N HA -0.224 4.612 4.740 0.161 0.000 0.251 29 N C -0.051 175.614 175.510 0.258 0.000 1.112 29 N CA 1.514 54.674 53.050 0.182 0.000 0.750 29 N CB -1.124 37.450 38.487 0.143 0.000 1.119 29 N HN 0.779 nan 8.380 nan 0.000 0.561 30 A N -0.880 122.073 122.820 0.222 0.000 2.556 30 A HA 0.706 5.123 4.320 0.161 0.000 0.294 30 A C -0.266 177.356 177.584 0.064 0.000 1.091 30 A CA -0.501 51.672 52.037 0.227 0.000 0.704 30 A CB 1.850 20.948 19.000 0.162 0.000 1.300 30 A HN -0.026 nan 8.150 nan 0.000 0.406 31 V N 2.670 122.506 119.914 -0.130 0.000 2.385 31 V HA 0.263 4.480 4.120 0.161 0.000 0.269 31 V C -0.473 175.562 176.094 -0.098 0.000 1.043 31 V CA -0.398 61.770 62.300 -0.219 0.000 0.906 31 V CB 1.072 32.569 31.823 -0.544 0.000 0.995 31 V HN 0.768 nan 8.190 nan 0.000 0.467 32 Q N 4.995 124.775 119.800 -0.033 0.000 2.377 32 Q HA 0.369 4.806 4.340 0.161 0.000 0.249 32 Q C 0.822 176.825 176.000 0.004 0.000 1.005 32 Q CA -0.132 55.673 55.803 0.005 0.000 0.912 32 Q CB 1.579 30.325 28.738 0.013 0.000 1.223 32 Q HN 0.688 nan 8.270 nan 0.000 0.459 33 L N 0.921 122.149 121.223 0.008 0.000 2.093 33 L HA -0.087 4.349 4.340 0.161 0.000 0.208 33 L C 1.141 178.016 176.870 0.008 0.000 1.085 33 L CA 1.111 55.946 54.840 -0.008 0.000 0.755 33 L CB -0.170 41.859 42.059 -0.049 0.000 0.904 33 L HN 0.488 nan 8.230 nan 0.000 0.435 34 T N -2.436 112.157 114.554 0.064 0.000 2.895 34 T HA 0.264 4.710 4.350 0.161 0.000 0.283 34 T C -0.224 174.507 174.700 0.052 0.000 1.014 34 T CA -0.904 61.237 62.100 0.069 0.000 1.037 34 T CB 2.241 71.217 68.868 0.178 0.000 1.006 34 T HN -0.034 nan 8.240 nan 0.000 0.468 35 K N 1.422 121.834 120.400 0.020 0.000 2.485 35 K HA 0.267 4.683 4.320 0.161 0.000 0.277 35 K C -0.111 176.487 176.600 -0.004 0.000 0.990 35 K CA -0.058 56.226 56.287 -0.004 0.000 0.994 35 K CB 0.094 32.579 32.500 -0.025 0.000 0.906 35 K HN 0.942 nan 8.250 nan 0.000 0.488 36 T N 0.575 115.122 114.554 -0.013 0.000 2.909 36 T HA 0.256 4.703 4.350 0.161 0.000 0.299 36 T C -0.498 174.187 174.700 -0.027 0.000 1.073 36 T CA -1.097 60.995 62.100 -0.014 0.000 0.999 36 T CB 1.384 70.255 68.868 0.006 0.000 1.098 36 T HN 0.670 nan 8.240 nan 0.000 0.477 37 D N 1.372 121.752 120.400 -0.034 0.000 2.325 37 D HA 0.174 4.910 4.640 0.161 0.000 0.262 37 D C 1.821 178.109 176.300 -0.020 0.000 1.263 37 D CA 0.065 54.045 54.000 -0.033 0.000 1.020 37 D CB -0.053 40.724 40.800 -0.038 0.000 1.117 37 D HN 0.556 nan 8.370 nan 0.000 0.545 38 S N -1.038 114.652 115.700 -0.018 0.000 2.399 38 S HA -0.207 4.359 4.470 0.161 0.000 0.231 38 S C 1.248 175.845 174.600 -0.004 0.000 1.022 38 S CA 0.784 58.977 58.200 -0.011 0.000 0.983 38 S CB -0.642 62.551 63.200 -0.011 0.000 0.803 38 S HN 0.488 nan 8.310 nan 0.000 0.480 39 N N 1.497 120.195 118.700 -0.003 0.000 2.461 39 N HA 0.159 4.996 4.740 0.161 0.000 0.188 39 N C 1.224 176.740 175.510 0.010 0.000 1.134 39 N CA 0.792 53.845 53.050 0.005 0.000 0.878 39 N CB 0.228 38.719 38.487 0.006 0.000 0.972 39 N HN 0.728 nan 8.380 nan 0.000 0.456 40 G N 0.968 109.773 108.800 0.008 0.000 2.136 40 G HA2 -0.263 3.793 3.960 0.161 0.000 0.242 40 G HA3 -0.263 3.793 3.960 0.161 0.000 0.242 40 G C -0.246 174.667 174.900 0.022 0.000 0.989 40 G CA -0.293 44.816 45.100 0.015 0.000 0.682 40 G HN 0.406 nan 8.290 nan 0.000 0.522 41 N N 2.016 120.726 118.700 0.017 0.000 2.498 41 N HA 0.473 5.309 4.740 0.161 0.000 0.287 41 N C -2.300 173.220 175.510 0.016 0.000 1.097 41 N CA -1.434 51.634 53.050 0.030 0.000 0.973 41 N CB 1.706 40.209 38.487 0.027 0.000 1.153 41 N HN 0.130 nan 8.380 nan 0.000 0.472 42 P HA 0.020 nan 4.420 nan 0.000 0.271 42 P C -0.670 176.521 177.300 -0.182 0.000 1.218 42 P CA -0.163 62.971 63.100 0.057 0.000 0.780 42 P CB 1.081 32.914 31.700 0.223 0.000 0.901 43 V N -0.792 118.956 119.914 -0.277 0.000 3.074 43 V HA 0.880 5.096 4.120 0.161 0.000 0.314 43 V C -0.022 175.807 176.094 -0.442 0.000 1.117 43 V CA -1.359 60.610 62.300 -0.552 0.000 1.014 43 V CB 1.196 32.849 31.823 -0.283 0.000 1.057 43 V HN 0.711 nan 8.190 nan 0.000 0.438 44 A N 0.838 123.381 122.820 -0.461 0.000 2.280 44 A HA 0.651 5.067 4.320 0.161 0.000 0.268 44 A C 0.827 178.379 177.584 -0.053 0.000 1.111 44 A CA 0.299 52.276 52.037 -0.100 0.000 0.814 44 A CB -0.153 18.844 19.000 -0.005 0.000 1.093 44 A HN 2.185 nan 8.150 nan 0.000 0.498 45 S N -0.805 114.892 115.700 -0.005 0.000 3.436 45 S HA -0.103 4.464 4.470 0.161 0.000 0.393 45 S C -0.050 174.538 174.600 -0.020 0.000 0.914 45 S CA 1.107 59.299 58.200 -0.014 0.000 1.317 45 S CB -1.605 61.582 63.200 -0.021 0.000 0.920 45 S HN 1.655 nan 8.310 nan 0.000 0.564 46 T N 0.509 115.057 114.554 -0.010 0.000 2.933 46 T HA 0.664 5.110 4.350 0.161 0.000 0.305 46 T C -0.899 173.785 174.700 -0.026 0.000 1.092 46 T CA -0.454 61.636 62.100 -0.016 0.000 1.008 46 T CB 1.595 70.459 68.868 -0.007 0.000 1.102 46 T HN 0.307 nan 8.240 nan 0.000 0.469 47 V N 2.626 122.517 119.914 -0.039 0.000 2.888 47 V HA 0.950 5.166 4.120 0.161 0.000 0.309 47 V C 0.364 176.424 176.094 -0.056 0.000 1.114 47 V CA -0.482 61.780 62.300 -0.064 0.000 0.940 47 V CB 1.990 33.772 31.823 -0.067 0.000 1.021 47 V HN 1.251 nan 8.190 nan 0.000 0.426 48 G N 3.298 112.054 108.800 -0.073 0.000 2.742 48 G HA2 0.793 4.849 3.960 0.161 0.000 0.296 48 G HA3 0.793 4.849 3.960 0.161 0.000 0.296 48 G C -1.576 173.296 174.900 -0.047 0.000 1.436 48 G CA -0.803 44.273 45.100 -0.040 0.000 0.928 48 G HN 0.603 nan 8.290 nan 0.000 0.520 49 R N -0.104 120.391 120.500 -0.008 0.000 2.739 49 R HA 0.705 5.141 4.340 0.161 0.000 0.271 49 R C -0.876 175.429 176.300 0.008 0.000 1.010 49 R CA -0.951 55.158 56.100 0.015 0.000 0.897 49 R CB 2.513 32.832 30.300 0.033 0.000 1.236 49 R HN 0.730 nan 8.270 nan 0.000 0.466 50 I N -1.340 119.217 120.570 -0.021 0.000 2.828 50 I HA 0.670 4.936 4.170 0.161 0.000 0.302 50 I C -1.293 174.755 176.117 -0.116 0.000 1.101 50 I CA -1.196 60.000 61.300 -0.174 0.000 1.031 50 I CB 2.224 40.031 38.000 -0.322 0.000 1.231 50 I HN 0.363 nan 8.210 nan 0.000 0.427 51 L N 3.855 124.989 121.223 -0.149 0.000 2.445 51 L HA 0.490 4.926 4.340 0.161 0.000 0.262 51 L C -1.044 175.822 176.870 -0.007 0.000 0.974 51 L CA -0.592 54.195 54.840 -0.089 0.000 0.822 51 L CB 2.569 44.552 42.059 -0.128 0.000 1.339 51 L HN 0.559 nan 8.230 nan 0.000 0.409 52 F N 1.064 120.999 119.950 -0.025 0.000 2.443 52 F HA 0.128 4.739 4.527 0.140 0.000 0.353 52 F C 1.540 177.261 175.800 -0.131 0.000 1.101 52 F CA 0.326 58.253 58.000 -0.122 0.000 1.226 52 F CB 1.540 40.359 39.000 -0.302 0.000 1.140 52 F HN 0.671 nan 8.300 nan 0.000 0.557 53 S N 4.530 119.781 115.700 -0.748 0.000 2.359 53 S HA -0.064 4.502 4.470 0.161 0.000 0.224 53 S C 1.123 175.527 174.600 -0.327 0.000 1.035 53 S CA 0.481 58.390 58.200 -0.484 0.000 1.018 53 S CB -0.947 61.963 63.200 -0.483 0.000 0.876 53 S HN 0.863 nan 8.310 nan 0.000 0.448 54 A N 2.242 124.828 122.820 -0.391 0.000 2.511 54 A HA 0.321 4.737 4.320 0.161 0.000 0.242 54 A C 0.294 177.975 177.584 0.162 0.000 1.069 54 A CA -0.347 51.690 52.037 -0.001 0.000 0.763 54 A CB -0.071 19.060 19.000 0.219 0.000 1.001 54 A HN 0.640 nan 8.150 nan 0.000 0.498 55 Q N 0.725 120.609 119.800 0.139 0.000 2.340 55 Q HA 0.420 4.856 4.340 0.161 0.000 0.249 55 Q C -0.651 175.591 176.000 0.405 0.000 0.957 55 Q CA -0.349 55.591 55.803 0.228 0.000 0.882 55 Q CB 1.370 30.211 28.738 0.172 0.000 1.235 55 Q HN 0.531 nan 8.270 nan 0.000 0.439 56 V N 1.768 121.884 119.914 0.337 0.000 2.427 56 V HA 0.094 4.311 4.120 0.161 0.000 0.286 56 V C -0.307 175.885 176.094 0.162 0.000 1.034 56 V CA -0.500 61.967 62.300 0.279 0.000 0.893 56 V CB 1.163 33.093 31.823 0.179 0.000 0.982 56 V HN 0.737 nan 8.190 nan 0.000 0.452 57 H N 4.027 122.946 119.070 -0.251 0.000 2.969 57 H HA 0.175 4.827 4.556 0.159 0.000 0.269 57 H C 0.760 175.882 175.328 -0.344 0.000 1.223 57 H CA -0.687 54.841 56.048 -0.866 0.000 1.400 57 H CB 0.997 30.053 29.762 -1.177 0.000 1.500 57 H HN 0.625 nan 8.280 nan 0.000 0.486 58 L N 6.981 128.157 121.223 -0.079 0.000 2.072 58 L HA 0.009 4.446 4.340 0.161 0.000 0.205 58 L C 0.024 177.004 176.870 0.184 0.000 1.079 58 L CA 1.012 55.923 54.840 0.119 0.000 0.752 58 L CB 0.035 42.232 42.059 0.230 0.000 0.906 58 L HN 0.619 nan 8.230 nan 0.000 0.436 59 W N -1.412 119.771 121.300 -0.194 0.000 3.074 59 W HA 0.510 5.263 4.660 0.156 0.000 0.332 59 W C -1.190 175.142 176.519 -0.311 0.000 1.253 59 W CA -0.951 56.271 57.345 -0.204 0.000 1.180 59 W CB 0.693 30.117 29.460 -0.060 0.000 1.445 59 W HN -0.076 nan 8.180 nan 0.000 0.573 60 E N 1.099 121.243 120.200 -0.094 0.000 2.255 60 E HA 0.363 4.810 4.350 0.161 0.000 0.256 60 E C 0.927 177.566 176.600 0.066 0.000 0.887 60 E CA 0.154 56.432 56.400 -0.203 0.000 0.782 60 E CB 1.817 31.352 29.700 -0.275 0.000 1.214 60 E HN 0.597 nan 8.360 nan 0.000 0.417 61 K N 1.885 122.300 120.400 0.025 0.000 1.987 61 K HA -0.214 4.202 4.320 0.161 0.000 0.216 61 K C 1.942 178.618 176.600 0.125 0.000 1.051 61 K CA 2.493 58.899 56.287 0.198 0.000 0.942 61 K CB -1.479 31.105 32.500 0.140 0.000 0.722 61 K HN 0.662 nan 8.250 nan 0.000 0.444 62 S N 1.098 116.842 115.700 0.072 0.000 2.380 62 S HA -0.219 4.347 4.470 0.161 0.000 0.229 62 S C 2.171 176.805 174.600 0.057 0.000 1.043 62 S CA 2.290 60.528 58.200 0.062 0.000 1.038 62 S CB -0.770 62.463 63.200 0.055 0.000 0.872 62 S HN 1.056 nan 8.310 nan 0.000 0.456 63 S N -0.406 115.324 115.700 0.050 0.000 2.540 63 S HA 0.389 4.956 4.470 0.161 0.000 0.218 63 S C 0.615 175.243 174.600 0.047 0.000 0.977 63 S CA 0.251 58.474 58.200 0.039 0.000 0.918 63 S CB -0.305 62.907 63.200 0.021 0.000 0.806 63 S HN 0.551 nan 8.310 nan 0.000 0.496 64 S N 0.960 116.707 115.700 0.078 0.000 3.587 64 S HA -0.164 4.403 4.470 0.161 0.000 0.337 64 S C 0.111 174.754 174.600 0.071 0.000 1.119 64 S CA 0.617 58.869 58.200 0.087 0.000 0.976 64 S CB -1.388 61.845 63.200 0.055 0.000 0.922 64 S HN 0.736 nan 8.310 nan 0.000 0.503 65 R N -0.155 120.387 120.500 0.069 0.000 2.598 65 R HA 0.732 5.168 4.340 0.161 0.000 0.279 65 R C -0.403 175.954 176.300 0.095 0.000 0.984 65 R CA -0.707 55.419 56.100 0.044 0.000 0.999 65 R CB 1.392 31.686 30.300 -0.011 0.000 1.114 65 R HN 0.123 nan 8.270 nan 0.000 0.493 66 V N 1.212 121.182 119.914 0.093 0.000 2.760 66 V HA 0.428 4.644 4.120 0.161 0.000 0.309 66 V C -0.286 175.903 176.094 0.158 0.000 1.077 66 V CA -1.129 61.275 62.300 0.172 0.000 0.910 66 V CB 1.886 33.822 31.823 0.189 0.000 1.008 66 V HN 0.961 nan 8.190 nan 0.000 0.424 67 A N 3.046 125.996 122.820 0.216 0.000 2.425 67 A HA 0.511 4.928 4.320 0.161 0.000 0.249 67 A C 0.104 177.861 177.584 0.288 0.000 1.084 67 A CA 0.045 52.217 52.037 0.224 0.000 0.781 67 A CB -0.094 19.064 19.000 0.264 0.000 1.019 67 A HN 0.965 nan 8.150 nan 0.000 0.490 68 N N 1.126 119.909 118.700 0.139 0.000 2.425 68 N HA 0.599 5.435 4.740 0.161 0.000 0.268 68 N C -0.919 174.635 175.510 0.073 0.000 0.991 68 N CA -0.422 52.637 53.050 0.015 0.000 0.931 68 N CB 0.356 38.804 38.487 -0.065 0.000 1.130 68 N HN 0.508 nan 8.380 nan 0.000 0.493 69 F N 0.274 120.257 119.950 0.055 0.000 2.629 69 F HA 0.655 5.286 4.527 0.174 0.000 0.316 69 F C -1.168 174.547 175.800 -0.142 0.000 1.081 69 F CA -0.920 57.001 58.000 -0.132 0.000 0.954 69 F CB 1.395 40.326 39.000 -0.116 0.000 1.337 69 F HN 0.356 nan 8.300 nan 0.000 0.474 70 Q N 1.041 120.824 119.800 -0.029 0.000 2.315 70 Q HA 0.541 4.978 4.340 0.161 0.000 0.273 70 Q C -1.632 174.338 176.000 -0.050 0.000 1.053 70 Q CA -1.057 54.742 55.803 -0.006 0.000 0.817 70 Q CB 2.427 31.114 28.738 -0.086 0.000 1.326 70 Q HN 0.815 nan 8.270 nan 0.000 0.423 71 S N 1.970 117.764 115.700 0.157 0.000 2.707 71 S HA 0.298 4.864 4.470 0.161 0.000 0.303 71 S C -1.370 173.400 174.600 0.282 0.000 1.132 71 S CA -0.433 57.945 58.200 0.298 0.000 1.046 71 S CB 1.101 64.422 63.200 0.202 0.000 1.004 71 S HN 0.478 nan 8.310 nan 0.000 0.483 72 Q N 4.311 124.317 119.800 0.343 0.000 2.316 72 Q HA 0.642 5.078 4.340 0.161 0.000 0.264 72 Q C -1.407 174.880 176.000 0.478 0.000 0.987 72 Q CA -0.531 55.394 55.803 0.204 0.000 0.852 72 Q CB 1.240 30.043 28.738 0.109 0.000 1.287 72 Q HN 0.741 nan 8.270 nan 0.000 0.448 73 F N -0.744 119.363 119.950 0.263 0.000 2.741 73 F HA 0.724 5.371 4.527 0.201 0.000 0.313 73 F C -1.278 174.618 175.800 0.160 0.000 1.153 73 F CA -1.006 57.166 58.000 0.287 0.000 0.931 73 F CB 1.074 40.283 39.000 0.350 0.000 1.335 73 F HN 0.357 nan 8.300 nan 0.000 0.460 74 S N 1.058 116.985 115.700 0.378 0.000 2.540 74 S HA 0.907 5.474 4.470 0.161 0.000 0.275 74 S C -1.339 173.425 174.600 0.275 0.000 1.123 74 S CA -0.621 57.678 58.200 0.165 0.000 0.907 74 S CB 2.018 65.258 63.200 0.067 0.000 1.081 74 S HN 1.494 nan 8.310 nan 0.000 0.476 75 F N -0.705 119.297 119.950 0.088 0.000 2.715 75 F HA 0.930 5.563 4.527 0.178 0.000 0.318 75 F C -0.813 175.042 175.800 0.092 0.000 1.141 75 F CA -0.703 57.336 58.000 0.065 0.000 0.950 75 F CB 1.247 40.263 39.000 0.025 0.000 1.374 75 F HN 0.874 nan 8.300 nan 0.000 0.477 76 S N 0.950 116.841 115.700 0.319 0.000 2.541 76 S HA 0.846 5.413 4.470 0.161 0.000 0.271 76 S C -1.708 173.072 174.600 0.300 0.000 1.133 76 S CA -0.875 57.456 58.200 0.218 0.000 0.876 76 S CB 1.775 65.050 63.200 0.125 0.000 1.105 76 S HN 0.883 nan 8.310 nan 0.000 0.470 77 L N 1.750 123.122 121.223 0.248 0.000 2.365 77 L HA 0.710 5.146 4.340 0.161 0.000 0.273 77 L C -0.454 176.461 176.870 0.075 0.000 1.000 77 L CA -0.807 54.121 54.840 0.146 0.000 0.819 77 L CB 1.904 44.084 42.059 0.201 0.000 1.284 77 L HN 0.554 nan 8.230 nan 0.000 0.418 78 K N 1.938 122.354 120.400 0.027 0.000 2.468 78 K HA 0.708 5.125 4.320 0.161 0.000 0.252 78 K C -1.335 175.276 176.600 0.018 0.000 0.932 78 K CA -0.543 55.761 56.287 0.028 0.000 0.794 78 K CB 2.470 34.994 32.500 0.039 0.000 1.241 78 K HN 0.564 nan 8.250 nan 0.000 0.428 79 S N 2.250 117.959 115.700 0.015 0.000 2.570 79 S HA 0.323 4.889 4.470 0.161 0.000 0.286 79 S C -2.258 172.340 174.600 -0.003 0.000 1.143 79 S CA -0.819 57.386 58.200 0.009 0.000 0.921 79 S CB 1.205 64.384 63.200 -0.035 0.000 1.108 79 S HN 0.423 nan 8.310 nan 0.000 0.456 80 P HA 0.125 nan 4.420 nan 0.000 0.233 80 P C 0.195 177.478 177.300 -0.029 0.000 1.167 80 P CA 0.215 63.318 63.100 0.006 0.000 0.770 80 P CB 0.066 31.789 31.700 0.039 0.000 0.837 81 L N 0.546 121.719 121.223 -0.084 0.000 2.439 81 L HA 0.136 4.573 4.340 0.161 0.000 0.261 81 L C 2.013 178.844 176.870 -0.065 0.000 1.153 81 L CA -0.184 54.588 54.840 -0.113 0.000 0.808 81 L CB 0.596 42.506 42.059 -0.249 0.000 1.126 81 L HN -0.095 nan 8.230 nan 0.000 0.460 82 S N -0.342 115.331 115.700 -0.045 0.000 2.496 82 S HA -0.046 4.520 4.470 0.161 0.000 0.224 82 S C 0.627 175.225 174.600 -0.003 0.000 0.996 82 S CA 0.303 58.492 58.200 -0.019 0.000 0.927 82 S CB -0.401 62.791 63.200 -0.013 0.000 0.774 82 S HN 0.831 nan 8.310 nan 0.000 0.524 83 N N 1.243 119.940 118.700 -0.005 0.000 2.757 83 N HA 0.364 5.200 4.740 0.161 0.000 0.296 83 N C 0.006 175.561 175.510 0.074 0.000 1.874 83 N CA -0.379 52.706 53.050 0.059 0.000 0.885 83 N CB 0.087 38.630 38.487 0.094 0.000 1.242 83 N HN 0.226 nan 8.380 nan 0.000 0.488 84 G N -0.163 108.654 108.800 0.027 0.000 2.414 84 G HA2 0.488 4.544 3.960 0.161 0.000 0.236 84 G HA3 0.488 4.544 3.960 0.161 0.000 0.236 84 G C -0.381 174.582 174.900 0.106 0.000 1.293 84 G CA 0.098 45.196 45.100 -0.004 0.000 0.869 84 G HN 0.692 nan 8.290 nan 0.000 0.556 85 A N 1.486 124.339 122.820 0.055 0.000 2.569 85 A HA 0.717 5.133 4.320 0.161 0.000 0.290 85 A C 0.319 178.031 177.584 0.213 0.000 1.136 85 A CA -0.578 51.528 52.037 0.115 0.000 0.710 85 A CB 1.442 20.310 19.000 -0.219 0.000 1.303 85 A HN 0.522 nan 8.150 nan 0.000 0.413 86 D N -0.545 120.024 120.400 0.282 0.000 2.423 86 D HA 0.390 5.127 4.640 0.161 0.000 0.212 86 D C 0.707 177.206 176.300 0.332 0.000 1.060 86 D CA 1.537 55.682 54.000 0.241 0.000 0.872 86 D CB 1.204 42.085 40.800 0.135 0.000 1.012 86 D HN 1.139 nan 8.370 nan 0.000 0.503 87 G N 0.960 110.021 108.800 0.434 0.000 2.359 87 G HA2 0.134 4.191 3.960 0.161 0.000 0.314 87 G HA3 0.134 4.191 3.960 0.161 0.000 0.314 87 G C -1.883 173.096 174.900 0.132 0.000 1.364 87 G CA -0.764 44.555 45.100 0.364 0.000 0.978 87 G HN 0.092 nan 8.290 nan 0.000 0.615 88 I N -0.026 120.620 120.570 0.126 0.000 2.785 88 I HA 0.855 5.121 4.170 0.161 0.000 0.302 88 I C -0.215 175.928 176.117 0.044 0.000 1.069 88 I CA -0.996 60.275 61.300 -0.048 0.000 1.045 88 I CB 1.951 39.815 38.000 -0.228 0.000 1.236 88 I HN 1.566 nan 8.210 nan 0.000 0.429 89 A N 5.662 128.501 122.820 0.032 0.000 2.486 89 A HA 0.604 5.021 4.320 0.161 0.000 0.300 89 A C -1.672 175.958 177.584 0.077 0.000 1.048 89 A CA -0.429 51.672 52.037 0.107 0.000 0.696 89 A CB 1.237 20.239 19.000 0.004 0.000 1.278 89 A HN 0.634 nan 8.150 nan 0.000 0.405 90 F N 3.514 123.400 119.950 -0.107 0.000 2.404 90 F HA 0.752 5.378 4.527 0.165 0.000 0.345 90 F C -0.831 174.877 175.800 -0.154 0.000 1.110 90 F CA -1.404 56.249 58.000 -0.579 0.000 1.130 90 F CB 0.609 39.252 39.000 -0.595 0.000 1.129 90 F HN 0.582 nan 8.300 nan 0.000 0.500 91 F N 5.162 124.359 119.950 -1.257 0.000 2.643 91 F HA 0.814 5.253 4.527 -0.147 0.000 0.314 91 F C -1.966 173.291 175.800 -0.905 0.000 1.096 91 F CA -2.191 55.271 58.000 -0.897 0.000 0.953 91 F CB 1.058 39.753 39.000 -0.508 0.000 1.345 91 F HN 0.280 nan 8.300 nan 0.000 0.468 92 I N 2.081 122.325 120.570 -0.543 0.000 2.447 92 I HA 0.801 5.068 4.170 0.161 0.000 0.287 92 I C -0.497 175.499 176.117 -0.203 0.000 1.023 92 I CA -0.823 60.194 61.300 -0.472 0.000 1.083 92 I CB 1.503 39.301 38.000 -0.335 0.000 1.245 92 I HN 1.057 nan 8.210 nan 0.000 0.434 93 A N 6.886 129.590 122.820 -0.193 0.000 2.567 93 A HA 0.896 5.313 4.320 0.161 0.000 0.289 93 A C -2.983 174.577 177.584 -0.040 0.000 1.177 93 A CA -1.647 50.362 52.037 -0.047 0.000 0.694 93 A CB 1.454 20.498 19.000 0.074 0.000 1.292 93 A HN 0.376 nan 8.150 nan 0.000 0.425 94 P HA 0.196 nan 4.420 nan 0.000 0.268 94 P C -2.011 175.285 177.300 -0.006 0.000 1.208 94 P CA -0.666 62.443 63.100 0.013 0.000 0.777 94 P CB 0.247 31.957 31.700 0.017 0.000 0.875 95 P HA -0.201 nan 4.420 nan 0.000 0.216 95 P C 0.562 177.842 177.300 -0.033 0.000 1.150 95 P CA 1.598 64.687 63.100 -0.019 0.000 0.843 95 P CB -0.242 31.449 31.700 -0.014 0.000 0.787 96 D N -2.471 117.913 120.400 -0.026 0.000 2.325 96 D HA -0.013 4.723 4.640 0.161 0.000 0.234 96 D C 0.272 176.558 176.300 -0.022 0.000 1.122 96 D CA 0.091 54.074 54.000 -0.028 0.000 0.850 96 D CB -1.356 39.427 40.800 -0.028 0.000 0.921 96 D HN -0.009 nan 8.370 nan 0.000 0.513 97 T N 0.541 115.086 114.554 -0.014 0.000 2.928 97 T HA 0.311 4.758 4.350 0.161 0.000 0.305 97 T C 0.153 174.849 174.700 -0.006 0.000 1.035 97 T CA 0.227 62.325 62.100 -0.004 0.000 1.145 97 T CB 0.337 69.232 68.868 0.045 0.000 0.963 97 T HN 0.418 nan 8.240 nan 0.000 0.545 98 T N 2.393 116.930 114.554 -0.028 0.000 2.887 98 T HA 0.588 5.035 4.350 0.161 0.000 0.292 98 T C 0.051 174.711 174.700 -0.067 0.000 1.087 98 T CA -1.024 61.055 62.100 -0.035 0.000 1.009 98 T CB 0.753 69.601 68.868 -0.034 0.000 1.203 98 T HN 0.563 nan 8.240 nan 0.000 0.518 99 I N 2.606 123.134 120.570 -0.069 0.000 2.587 99 I HA 0.204 4.470 4.170 0.161 0.000 0.284 99 I C -2.028 174.038 176.117 -0.085 0.000 1.134 99 I CA -1.583 59.658 61.300 -0.098 0.000 1.410 99 I CB 0.139 38.091 38.000 -0.080 0.000 1.392 99 I HN 0.473 nan 8.210 nan 0.000 0.545 100 P HA 0.027 nan 4.420 nan 0.000 0.272 100 P C -0.308 176.961 177.300 -0.053 0.000 1.223 100 P CA -0.304 62.751 63.100 -0.074 0.000 0.784 100 P CB 0.643 32.291 31.700 -0.087 0.000 0.923 101 S N 1.663 117.341 115.700 -0.036 0.000 2.533 101 S HA 0.357 4.924 4.470 0.161 0.000 0.282 101 S C 1.255 175.843 174.600 -0.019 0.000 1.304 101 S CA 0.670 58.854 58.200 -0.025 0.000 1.063 101 S CB -1.177 62.012 63.200 -0.019 0.000 0.881 101 S HN 0.892 nan 8.310 nan 0.000 0.493 102 G N 3.275 112.065 108.800 -0.016 0.000 2.221 102 G HA2 -0.265 3.791 3.960 0.161 0.000 0.265 102 G HA3 -0.265 3.791 3.960 0.161 0.000 0.265 102 G C 0.509 175.407 174.900 -0.004 0.000 1.041 102 G CA 0.618 45.715 45.100 -0.006 0.000 0.807 102 G HN 1.517 nan 8.290 nan 0.000 0.502 103 S N -0.878 114.810 115.700 -0.020 0.000 2.597 103 S HA 0.547 5.113 4.470 0.161 0.000 0.224 103 S C 1.419 176.007 174.600 -0.020 0.000 0.955 103 S CA 0.598 58.785 58.200 -0.023 0.000 0.933 103 S CB 0.733 63.895 63.200 -0.063 0.000 0.788 103 S HN 1.419 nan 8.310 nan 0.000 0.488 104 G N 0.600 109.394 108.800 -0.010 0.000 2.611 104 G HA2 0.497 4.553 3.960 0.161 0.000 0.273 104 G HA3 0.497 4.553 3.960 0.161 0.000 0.273 104 G C 0.890 175.803 174.900 0.022 0.000 1.305 104 G CA -0.101 44.994 45.100 -0.009 0.000 1.010 104 G HN 1.110 nan 8.290 nan 0.000 0.509 105 G N -0.438 108.371 108.800 0.014 0.000 2.611 105 G HA2 -0.018 4.038 3.960 0.161 0.000 0.301 105 G HA3 -0.018 4.038 3.960 0.161 0.000 0.301 105 G C 1.554 176.514 174.900 0.101 0.000 1.233 105 G CA 1.031 46.150 45.100 0.031 0.000 0.993 105 G HN 1.845 nan 8.290 nan 0.000 0.553 106 G N -0.196 108.727 108.800 0.204 0.000 2.535 106 G HA2 0.186 4.242 3.960 0.161 0.000 0.218 106 G HA3 0.186 4.242 3.960 0.161 0.000 0.218 106 G C 1.583 176.682 174.900 0.330 0.000 1.122 106 G CA 1.158 46.490 45.100 0.387 0.000 0.769 106 G HN 0.703 nan 8.290 nan 0.000 0.549 107 L N -0.157 121.164 121.223 0.163 0.000 2.591 107 L HA 0.298 4.734 4.340 0.161 0.000 0.228 107 L C 1.087 177.996 176.870 0.065 0.000 1.133 107 L CA -0.162 54.713 54.840 0.058 0.000 0.880 107 L CB -0.163 41.912 42.059 0.026 0.000 1.033 107 L HN 0.139 nan 8.230 nan 0.000 0.450 108 L N 0.409 121.656 121.223 0.040 0.000 4.137 108 L HA -0.324 4.112 4.340 0.161 0.000 0.421 108 L C 1.233 178.016 176.870 -0.144 0.000 1.162 108 L CA 0.453 55.268 54.840 -0.041 0.000 0.978 108 L CB -2.448 39.599 42.059 -0.019 0.000 1.957 108 L HN 0.579 nan 8.230 nan 0.000 0.978 109 G N -1.039 107.684 108.800 -0.129 0.000 2.155 109 G HA2 -0.331 3.725 3.960 0.161 0.000 0.257 109 G HA3 -0.331 3.725 3.960 0.161 0.000 0.257 109 G C 0.644 175.352 174.900 -0.320 0.000 0.983 109 G CA 0.568 45.552 45.100 -0.193 0.000 0.676 109 G HN 0.438 nan 8.290 nan 0.000 0.528 110 L N -2.180 118.840 121.223 -0.338 0.000 2.537 110 L HA 0.476 4.912 4.340 0.161 0.000 0.224 110 L C 0.674 177.087 176.870 -0.761 0.000 1.065 110 L CA 0.287 54.739 54.840 -0.647 0.000 0.860 110 L CB 0.172 41.768 42.059 -0.772 0.000 1.086 110 L HN 0.154 nan 8.230 nan 0.000 0.482 111 F N -0.404 119.422 119.950 -0.208 0.000 2.577 111 F HA 0.656 5.292 4.527 0.182 0.000 0.318 111 F C 0.317 176.032 175.800 -0.143 0.000 1.065 111 F CA -1.179 56.715 58.000 -0.177 0.000 0.929 111 F CB 1.174 40.047 39.000 -0.211 0.000 1.237 111 F HN -0.306 nan 8.300 nan 0.000 0.468 112 A N 2.302 125.173 122.820 0.084 0.000 2.327 112 A HA 0.549 4.965 4.320 0.161 0.000 0.283 112 A C -1.997 175.597 177.584 0.016 0.000 1.127 112 A CA -1.432 50.620 52.037 0.024 0.000 0.810 112 A CB 0.450 19.454 19.000 0.007 0.000 1.066 112 A HN 0.602 nan 8.150 nan 0.000 0.492 113 P HA -0.185 nan 4.420 nan 0.000 0.216 113 P C 1.668 178.958 177.300 -0.017 0.000 1.157 113 P CA 2.188 65.283 63.100 -0.009 0.000 0.880 113 P CB 0.167 31.875 31.700 0.013 0.000 0.791 114 G N -1.512 107.285 108.800 -0.005 0.000 2.470 114 G HA2 -0.183 3.873 3.960 0.161 0.000 0.220 114 G HA3 -0.183 3.873 3.960 0.161 0.000 0.220 114 G C 1.089 175.980 174.900 -0.014 0.000 1.121 114 G CA 1.605 46.702 45.100 -0.006 0.000 0.766 114 G HN 0.420 nan 8.290 nan 0.000 0.553 115 T N -3.435 111.110 114.554 -0.015 0.000 3.091 115 T HA 0.587 5.033 4.350 0.161 0.000 0.277 115 T C 2.127 176.799 174.700 -0.046 0.000 0.996 115 T CA 0.913 63.004 62.100 -0.015 0.000 0.897 115 T CB 0.698 69.575 68.868 0.015 0.000 1.109 115 T HN 0.231 nan 8.240 nan 0.000 0.534 116 A N 2.304 125.057 122.820 -0.112 0.000 1.971 116 A HA -0.191 4.226 4.320 0.161 0.000 0.222 116 A C 2.082 179.362 177.584 -0.505 0.000 1.182 116 A CA 1.584 53.422 52.037 -0.332 0.000 0.649 116 A CB -0.567 18.169 19.000 -0.441 0.000 0.818 116 A HN 0.648 nan 8.150 nan 0.000 0.458 117 Q N -1.085 118.532 119.800 -0.306 0.000 2.172 117 Q HA 0.120 4.557 4.340 0.161 0.000 0.217 117 Q C -0.260 175.658 176.000 -0.137 0.000 0.832 117 Q CA -0.351 55.297 55.803 -0.258 0.000 1.010 117 Q CB 0.273 28.901 28.738 -0.184 0.000 1.133 117 Q HN 0.520 nan 8.270 nan 0.000 0.489 118 N N 1.513 120.155 118.700 -0.096 0.000 2.558 118 N HA 0.006 4.843 4.740 0.161 0.000 0.233 118 N C 0.793 176.293 175.510 -0.016 0.000 1.038 118 N CA 0.198 53.223 53.050 -0.040 0.000 0.934 118 N CB 1.173 39.648 38.487 -0.019 0.000 1.175 118 N HN 0.145 nan 8.380 nan 0.000 0.512 119 T N -0.755 113.789 114.554 -0.017 0.000 3.025 119 T HA -0.126 4.320 4.350 0.161 0.000 0.270 119 T C 1.535 176.250 174.700 0.026 0.000 1.126 119 T CA 1.081 63.187 62.100 0.010 0.000 1.105 119 T CB 0.051 68.923 68.868 0.006 0.000 0.884 119 T HN 0.279 nan 8.240 nan 0.000 0.522 120 S N 0.248 115.959 115.700 0.019 0.000 2.528 120 S HA 0.467 5.033 4.470 0.161 0.000 0.219 120 S C 1.896 176.512 174.600 0.026 0.000 0.985 120 S CA 0.240 58.453 58.200 0.022 0.000 0.914 120 S CB -0.400 62.810 63.200 0.016 0.000 0.776 120 S HN 0.715 nan 8.310 nan 0.000 0.526 121 A N 1.056 123.893 122.820 0.028 0.000 2.430 121 A HA 0.432 4.848 4.320 0.161 0.000 0.243 121 A C 0.244 177.852 177.584 0.040 0.000 1.254 121 A CA -0.481 51.574 52.037 0.029 0.000 0.914 121 A CB 0.099 19.113 19.000 0.023 0.000 0.998 121 A HN 0.447 nan 8.150 nan 0.000 0.515 122 N N -0.003 118.730 118.700 0.056 0.000 2.321 122 N HA 0.435 5.271 4.740 0.161 0.000 0.290 122 N C -1.261 174.275 175.510 0.044 0.000 1.212 122 N CA -0.349 52.736 53.050 0.058 0.000 0.767 122 N CB 1.328 39.905 38.487 0.149 0.000 1.494 122 N HN 0.232 nan 8.380 nan 0.000 0.479 123 Q N 0.979 120.788 119.800 0.014 0.000 2.891 123 Q HA 0.505 4.942 4.340 0.161 0.000 0.242 123 Q C -1.538 174.457 176.000 -0.009 0.000 0.959 123 Q CA -0.415 55.400 55.803 0.020 0.000 0.707 123 Q CB 2.094 30.850 28.738 0.031 0.000 1.283 123 Q HN 0.315 nan 8.270 nan 0.000 0.480 124 V N 2.901 122.812 119.914 -0.004 0.000 2.950 124 V HA 0.554 4.771 4.120 0.161 0.000 0.295 124 V C -1.933 174.166 176.094 0.007 0.000 1.297 124 V CA -0.477 61.803 62.300 -0.033 0.000 0.962 124 V CB 2.146 33.866 31.823 -0.170 0.000 1.081 124 V HN 0.632 nan 8.190 nan 0.000 0.432 125 I N 5.608 126.175 120.570 -0.004 0.000 2.465 125 I HA 0.902 5.168 4.170 0.161 0.000 0.291 125 I C 0.004 176.120 176.117 -0.003 0.000 1.014 125 I CA -0.433 60.880 61.300 0.021 0.000 1.093 125 I CB 1.918 39.937 38.000 0.032 0.000 1.267 125 I HN 0.902 nan 8.210 nan 0.000 0.431 126 A N 5.410 128.251 122.820 0.035 0.000 2.572 126 A HA 0.807 5.223 4.320 0.161 0.000 0.295 126 A C -1.470 176.165 177.584 0.085 0.000 1.072 126 A CA -0.513 51.543 52.037 0.031 0.000 0.691 126 A CB 1.986 20.988 19.000 0.003 0.000 1.291 126 A HN 0.347 nan 8.150 nan 0.000 0.404 127 V N 2.603 122.610 119.914 0.154 0.000 2.334 127 V HA 0.382 4.598 4.120 0.161 0.000 0.281 127 V C -0.087 176.026 176.094 0.032 0.000 1.016 127 V CA -0.321 62.054 62.300 0.125 0.000 0.832 127 V CB 0.896 32.920 31.823 0.335 0.000 0.999 127 V HN 0.987 nan 8.190 nan 0.000 0.439 128 E N 4.129 124.240 120.200 -0.148 0.000 2.214 128 E HA 0.658 5.105 4.350 0.161 0.000 0.274 128 E C -1.518 174.759 176.600 -0.538 0.000 0.977 128 E CA -0.722 55.588 56.400 -0.150 0.000 0.827 128 E CB 1.630 31.307 29.700 -0.039 0.000 1.130 128 E HN 0.402 nan 8.360 nan 0.000 0.394 129 F N 1.545 121.407 119.950 -0.146 0.000 2.443 129 F HA 0.223 4.840 4.527 0.151 0.000 0.369 129 F C -0.340 175.444 175.800 -0.026 0.000 1.090 129 F CA -0.936 56.875 58.000 -0.316 0.000 1.129 129 F CB 1.190 39.948 39.000 -0.403 0.000 1.367 129 F HN 0.440 nan 8.300 nan 0.000 0.465 130 D N 1.639 122.033 120.400 -0.011 0.000 2.317 130 D HA 0.153 4.889 4.640 0.161 0.000 0.234 130 D C 1.041 177.503 176.300 0.272 0.000 1.112 130 D CA 0.107 54.133 54.000 0.043 0.000 0.840 130 D CB 1.545 42.128 40.800 -0.362 0.000 1.078 130 D HN 0.573 nan 8.370 nan 0.000 0.486 131 T N 0.821 115.632 114.554 0.428 0.000 3.022 131 T HA 0.161 4.607 4.350 0.161 0.000 0.250 131 T C 0.533 175.539 174.700 0.510 0.000 1.060 131 T CA -0.275 62.103 62.100 0.463 0.000 1.013 131 T CB -0.001 69.105 68.868 0.396 0.000 0.982 131 T HN 0.200 nan 8.240 nan 0.000 0.508 132 F N 3.240 123.366 119.950 0.293 0.000 2.426 132 F HA 0.516 5.139 4.527 0.161 0.000 0.348 132 F C -0.613 175.294 175.800 0.178 0.000 1.124 132 F CA -2.063 56.008 58.000 0.119 0.000 1.008 132 F CB 1.464 40.501 39.000 0.060 0.000 1.139 132 F HN 0.210 nan 8.300 nan 0.000 0.452 133 Y N 3.377 123.435 120.300 -0.404 0.000 2.768 133 Y HA 0.643 5.288 4.550 0.158 0.000 0.249 133 Y C 0.216 175.835 175.900 -0.468 0.000 1.146 133 Y CA -1.120 56.802 58.100 -0.297 0.000 1.171 133 Y CB -1.071 37.315 38.460 -0.124 0.000 1.249 133 Y HN 0.563 nan 8.280 nan 0.000 0.567 134 A N 1.960 124.167 122.820 -1.022 0.000 2.563 134 A HA -0.008 4.409 4.320 0.161 0.000 0.256 134 A C 1.143 178.508 177.584 -0.364 0.000 1.056 134 A CA 0.067 51.704 52.037 -0.667 0.000 0.775 134 A CB 0.352 18.983 19.000 -0.615 0.000 0.973 134 A HN 0.546 nan 8.150 nan 0.000 0.516 135 Q N 1.568 121.213 119.800 -0.259 0.000 2.508 135 Q HA -0.144 4.293 4.340 0.161 0.000 0.214 135 Q C 0.932 176.820 176.000 -0.187 0.000 0.979 135 Q CA 1.520 57.196 55.803 -0.211 0.000 0.911 135 Q CB 0.014 28.666 28.738 -0.143 0.000 0.969 135 Q HN 1.011 nan 8.270 nan 0.000 0.504 136 D N -1.516 118.786 120.400 -0.163 0.000 2.355 136 D HA -0.036 4.700 4.640 0.161 0.000 0.206 136 D C 1.471 177.709 176.300 -0.104 0.000 1.010 136 D CA 0.961 54.896 54.000 -0.109 0.000 0.875 136 D CB 0.102 40.860 40.800 -0.070 0.000 0.966 136 D HN 0.148 nan 8.370 nan 0.000 0.512 137 S N -0.403 115.222 115.700 -0.125 0.000 2.599 137 S HA 0.118 4.684 4.470 0.161 0.000 0.236 137 S C 0.922 175.330 174.600 -0.319 0.000 1.077 137 S CA -0.428 57.718 58.200 -0.090 0.000 0.906 137 S CB -0.361 62.880 63.200 0.067 0.000 0.804 137 S HN 0.075 nan 8.310 nan 0.000 0.497 138 N N 2.879 121.278 118.700 -0.501 0.000 3.228 138 N HA 0.155 4.992 4.740 0.161 0.000 0.289 138 N C 0.544 175.343 175.510 -1.185 0.000 1.419 138 N CA 0.485 52.816 53.050 -1.198 0.000 1.088 138 N CB 0.950 39.068 38.487 -0.614 0.000 1.357 138 N HN 0.604 nan 8.380 nan 0.000 0.504 139 T N -2.178 111.825 114.554 -0.919 0.000 2.897 139 T HA -0.152 4.294 4.350 0.161 0.000 0.271 139 T C 1.528 176.032 174.700 -0.325 0.000 1.084 139 T CA 0.740 62.575 62.100 -0.440 0.000 1.123 139 T CB -0.405 68.358 68.868 -0.175 0.000 0.865 139 T HN 0.656 nan 8.240 nan 0.000 0.496 140 W N 1.232 122.506 121.300 -0.044 0.000 2.905 140 W HA 0.443 5.201 4.660 0.163 0.000 0.251 140 W C -0.377 176.086 176.519 -0.094 0.000 1.305 140 W CA -0.841 56.462 57.345 -0.070 0.000 1.465 140 W CB -0.293 29.120 29.460 -0.079 0.000 1.122 140 W HN -0.068 nan 8.180 nan 0.000 0.659 141 D N 2.921 123.110 120.400 -0.352 0.000 2.283 141 D HA 0.180 4.916 4.640 0.161 0.000 0.248 141 D C -1.845 174.251 176.300 -0.340 0.000 1.072 141 D CA -1.716 52.145 54.000 -0.233 0.000 0.929 141 D CB 0.841 41.558 40.800 -0.138 0.000 1.182 141 D HN -0.128 nan 8.370 nan 0.000 0.433 142 P HA 0.072 nan 4.420 nan 0.000 0.274 142 P C -0.237 176.614 177.300 -0.748 0.000 1.246 142 P CA -0.451 62.233 63.100 -0.694 0.000 0.795 142 P CB 0.688 31.795 31.700 -0.989 0.000 1.006 143 N N 1.105 119.395 118.700 -0.683 0.000 3.245 143 N HA 0.159 4.995 4.740 0.161 0.000 0.296 143 N C -1.247 173.973 175.510 -0.484 0.000 1.254 143 N CA -0.204 52.640 53.050 -0.342 0.000 1.190 143 N CB -1.248 37.182 38.487 -0.096 0.000 1.460 143 N HN 0.305 nan 8.380 nan 0.000 0.538 144 Y N -2.443 117.390 120.300 -0.779 0.000 2.786 144 Y HA 0.377 5.023 4.550 0.159 0.000 0.365 144 Y C -3.197 172.224 175.900 -0.799 0.000 1.171 144 Y CA -2.320 55.104 58.100 -1.127 0.000 1.214 144 Y CB -0.185 38.037 38.460 -0.397 0.000 1.411 144 Y HN -0.043 nan 8.280 nan 0.000 0.485 145 P HA 0.147 nan 4.420 nan 0.000 0.266 145 P C -0.797 176.804 177.300 0.501 0.000 1.195 145 P CA 1.049 64.272 63.100 0.206 0.000 0.768 145 P CB 0.703 32.492 31.700 0.147 0.000 0.838 146 H N 0.733 120.064 119.070 0.436 0.000 3.014 146 H HA 0.508 5.162 4.556 0.163 0.000 0.337 146 H C -1.194 174.229 175.328 0.159 0.000 1.320 146 H CA -1.109 55.156 56.048 0.362 0.000 1.128 146 H CB 0.600 30.527 29.762 0.276 0.000 1.862 146 H HN 0.219 nan 8.280 nan 0.000 0.536 147 I N 1.011 121.580 120.570 -0.002 0.000 2.377 147 I HA 0.547 4.813 4.170 0.161 0.000 0.293 147 I C 0.408 176.447 176.117 -0.129 0.000 0.987 147 I CA -0.409 60.645 61.300 -0.410 0.000 1.185 147 I CB 1.838 39.527 38.000 -0.517 0.000 1.341 147 I HN 0.777 nan 8.210 nan 0.000 0.455 148 G N 6.392 115.087 108.800 -0.176 0.000 2.612 148 G HA2 0.716 4.772 3.960 0.161 0.000 0.298 148 G HA3 0.716 4.772 3.960 0.161 0.000 0.298 148 G C -1.120 173.738 174.900 -0.070 0.000 1.336 148 G CA -0.522 44.568 45.100 -0.018 0.000 0.953 148 G HN 0.448 nan 8.290 nan 0.000 0.482 149 I N 1.717 122.252 120.570 -0.058 0.000 2.312 149 I HA 0.246 4.512 4.170 0.161 0.000 0.290 149 I C -0.962 175.099 176.117 -0.093 0.000 1.008 149 I CA -0.710 60.554 61.300 -0.060 0.000 1.226 149 I CB 1.694 39.647 38.000 -0.079 0.000 1.371 149 I HN 0.223 nan 8.210 nan 0.000 0.468 150 D N 6.447 126.832 120.400 -0.025 0.000 2.256 150 D HA 0.394 5.131 4.640 0.161 0.000 0.240 150 D C -0.545 175.771 176.300 0.027 0.000 1.062 150 D CA -0.163 53.836 54.000 -0.001 0.000 0.832 150 D CB 2.617 43.471 40.800 0.090 0.000 1.135 150 D HN 0.042 nan 8.370 nan 0.000 0.484 151 V N 4.025 123.942 119.914 0.005 0.000 2.340 151 V HA 0.194 4.410 4.120 0.161 0.000 0.277 151 V C 0.129 176.265 176.094 0.070 0.000 1.017 151 V CA -0.804 61.523 62.300 0.046 0.000 0.820 151 V CB 0.595 32.444 31.823 0.044 0.000 1.028 151 V HN 0.549 nan 8.190 nan 0.000 0.436 152 N N 1.457 120.243 118.700 0.144 0.000 2.778 152 N HA -0.179 4.658 4.740 0.161 0.000 0.249 152 N C 0.101 175.721 175.510 0.183 0.000 1.069 152 N CA 1.657 54.822 53.050 0.191 0.000 0.831 152 N CB -0.694 37.850 38.487 0.095 0.000 1.142 152 N HN 0.771 nan 8.380 nan 0.000 0.573 153 S N -0.938 114.775 115.700 0.022 0.000 2.537 153 S HA 0.525 5.091 4.470 0.161 0.000 0.270 153 S C 0.488 174.596 174.600 -0.821 0.000 1.142 153 S CA -0.696 57.227 58.200 -0.463 0.000 0.870 153 S CB 1.237 64.275 63.200 -0.271 0.000 1.112 153 S HN 0.040 nan 8.310 nan 0.000 0.466 154 I N 3.079 122.824 120.570 -1.375 0.000 2.830 154 I HA 0.219 4.485 4.170 0.161 0.000 0.263 154 I C 1.198 176.944 176.117 -0.619 0.000 1.230 154 I CA 0.831 61.463 61.300 -1.112 0.000 1.480 154 I CB -0.241 36.917 38.000 -1.403 0.000 1.095 154 I HN 0.629 nan 8.210 nan 0.000 0.455 155 R N 1.096 121.321 120.500 -0.458 0.000 2.248 155 R HA 0.217 4.653 4.340 0.161 0.000 0.337 155 R C -0.150 176.086 176.300 -0.106 0.000 1.106 155 R CA -0.124 55.893 56.100 -0.140 0.000 0.959 155 R CB 0.166 30.426 30.300 -0.065 0.000 1.075 155 R HN 0.203 nan 8.270 nan 0.000 0.480 156 S N 2.586 118.261 115.700 -0.041 0.000 2.573 156 S HA -0.082 4.484 4.470 0.161 0.000 0.297 156 S C 1.667 176.208 174.600 -0.099 0.000 1.280 156 S CA -0.130 58.036 58.200 -0.056 0.000 1.061 156 S CB 1.145 64.351 63.200 0.011 0.000 0.812 156 S HN 0.627 nan 8.310 nan 0.000 0.500 157 V N 0.029 119.830 119.914 -0.188 0.000 3.217 157 V HA 0.301 4.518 4.120 0.161 0.000 0.264 157 V C 0.556 176.518 176.094 -0.219 0.000 1.135 157 V CA 1.064 63.214 62.300 -0.250 0.000 1.142 157 V CB -0.820 30.684 31.823 -0.532 0.000 0.754 157 V HN 0.731 nan 8.190 nan 0.000 0.484 158 K N 0.366 120.665 120.400 -0.168 0.000 2.583 158 K HA 0.510 4.926 4.320 0.161 0.000 0.260 158 K C -0.986 175.609 176.600 -0.007 0.000 0.931 158 K CA 0.249 56.496 56.287 -0.067 0.000 0.849 158 K CB 2.172 34.631 32.500 -0.067 0.000 1.347 158 K HN 0.453 nan 8.250 nan 0.000 0.425 159 T N -1.056 113.526 114.554 0.046 0.000 2.883 159 T HA 0.771 5.217 4.350 0.161 0.000 0.296 159 T C -0.696 174.093 174.700 0.148 0.000 1.117 159 T CA -0.732 61.434 62.100 0.110 0.000 1.006 159 T CB 1.597 70.528 68.868 0.105 0.000 1.191 159 T HN 0.425 nan 8.240 nan 0.000 0.508 160 V N -1.891 118.140 119.914 0.195 0.000 2.888 160 V HA 0.828 5.044 4.120 0.161 0.000 0.309 160 V C -0.045 176.200 176.094 0.252 0.000 1.114 160 V CA -1.206 61.210 62.300 0.192 0.000 0.940 160 V CB 1.321 33.246 31.823 0.170 0.000 1.021 160 V HN 1.123 nan 8.190 nan 0.000 0.426 161 K N 2.833 123.311 120.400 0.131 0.000 2.489 161 K HA 0.261 4.678 4.320 0.161 0.000 0.278 161 K C -1.002 175.760 176.600 0.270 0.000 1.000 161 K CA 0.215 56.518 56.287 0.026 0.000 1.012 161 K CB 0.253 32.564 32.500 -0.316 0.000 0.903 161 K HN 1.153 nan 8.250 nan 0.000 0.485 162 W N 2.951 124.262 121.300 0.019 0.000 2.936 162 W HA 0.441 5.199 4.660 0.164 0.000 0.338 162 W C -1.292 175.225 176.519 -0.003 0.000 1.121 162 W CA -1.301 55.956 57.345 -0.147 0.000 1.209 162 W CB 1.625 30.950 29.460 -0.224 0.000 1.420 162 W HN 0.737 nan 8.180 nan 0.000 0.516 163 D N 3.991 124.067 120.400 -0.541 0.000 2.280 163 D HA 0.239 4.975 4.640 0.161 0.000 0.236 163 D C -0.607 175.122 176.300 -0.952 0.000 1.082 163 D CA -0.452 53.272 54.000 -0.461 0.000 0.834 163 D CB 0.992 41.765 40.800 -0.044 0.000 1.100 163 D HN 0.453 nan 8.370 nan 0.000 0.486 164 R N 3.896 123.929 120.500 -0.779 0.000 2.298 164 R HA 0.364 4.800 4.340 0.161 0.000 0.310 164 R C -0.396 175.704 176.300 -0.333 0.000 1.068 164 R CA -0.368 55.327 56.100 -0.675 0.000 0.957 164 R CB 0.446 30.534 30.300 -0.353 0.000 1.003 164 R HN 0.406 nan 8.270 nan 0.000 0.454 165 R N 3.539 123.899 120.500 -0.234 0.000 2.422 165 R HA 0.103 4.539 4.340 0.161 0.000 0.307 165 R C -1.210 175.035 176.300 -0.092 0.000 1.004 165 R CA -0.812 55.143 56.100 -0.243 0.000 0.882 165 R CB 1.411 31.380 30.300 -0.553 0.000 1.164 165 R HN 0.685 nan 8.270 nan 0.000 0.489 166 D N 1.071 121.431 120.400 -0.065 0.000 2.487 166 D HA 0.072 4.808 4.640 0.161 0.000 0.243 166 D C 1.253 177.550 176.300 -0.004 0.000 1.154 166 D CA 2.055 56.047 54.000 -0.015 0.000 0.876 166 D CB 0.568 41.357 40.800 -0.018 0.000 1.161 166 D HN 0.746 nan 8.370 nan 0.000 0.478 167 G N 2.747 111.566 108.800 0.031 0.000 2.175 167 G HA2 -0.330 3.726 3.960 0.161 0.000 0.265 167 G HA3 -0.330 3.726 3.960 0.161 0.000 0.265 167 G C 0.202 175.125 174.900 0.040 0.000 0.979 167 G CA 0.278 45.401 45.100 0.037 0.000 0.663 167 G HN 0.585 nan 8.290 nan 0.000 0.533 168 Q N 0.301 120.128 119.800 0.045 0.000 2.282 168 Q HA 0.564 5.000 4.340 0.161 0.000 0.260 168 Q C -0.201 175.883 176.000 0.141 0.000 0.964 168 Q CA -0.412 55.431 55.803 0.067 0.000 0.880 168 Q CB 1.561 30.286 28.738 -0.022 0.000 1.286 168 Q HN 0.230 nan 8.270 nan 0.000 0.445 169 S N 2.009 117.774 115.700 0.108 0.000 2.528 169 S HA 0.252 4.818 4.470 0.161 0.000 0.277 169 S C -0.616 173.975 174.600 -0.016 0.000 1.297 169 S CA -0.469 57.743 58.200 0.021 0.000 1.052 169 S CB 0.343 63.556 63.200 0.022 0.000 0.917 169 S HN 0.356 nan 8.310 nan 0.000 0.492 170 L N 4.601 125.615 121.223 -0.349 0.000 2.296 170 L HA 0.455 4.891 4.340 0.161 0.000 0.286 170 L C -0.467 176.123 176.870 -0.468 0.000 1.023 170 L CA -0.205 54.309 54.840 -0.544 0.000 0.812 170 L CB 0.964 42.489 42.059 -0.890 0.000 1.223 170 L HN 0.487 nan 8.230 nan 0.000 0.421 171 N N 3.945 122.470 118.700 -0.290 0.000 2.438 171 N HA 0.491 5.328 4.740 0.161 0.000 0.282 171 N C -1.304 174.038 175.510 -0.279 0.000 1.037 171 N CA -0.224 52.692 53.050 -0.224 0.000 0.942 171 N CB 2.131 40.552 38.487 -0.110 0.000 1.136 171 N HN 0.348 nan 8.380 nan 0.000 0.481 172 V N 2.811 122.461 119.914 -0.440 0.000 2.656 172 V HA 0.455 4.671 4.120 0.161 0.000 0.307 172 V C -0.507 175.297 176.094 -0.484 0.000 1.051 172 V CA -0.884 61.104 62.300 -0.519 0.000 0.893 172 V CB 2.123 33.409 31.823 -0.895 0.000 0.999 172 V HN 0.420 nan 8.190 nan 0.000 0.426 173 L N 5.510 126.600 121.223 -0.221 0.000 2.372 173 L HA 0.746 5.182 4.340 0.161 0.000 0.274 173 L C -0.841 176.023 176.870 -0.011 0.000 0.988 173 L CA -0.090 54.687 54.840 -0.104 0.000 0.833 173 L CB 1.750 43.779 42.059 -0.050 0.000 1.236 173 L HN 0.455 nan 8.230 nan 0.000 0.410 174 V N 3.959 123.906 119.914 0.055 0.000 2.384 174 V HA 0.744 4.960 4.120 0.161 0.000 0.287 174 V C 0.073 176.274 176.094 0.178 0.000 1.020 174 V CA -0.146 62.258 62.300 0.174 0.000 0.850 174 V CB 1.730 33.729 31.823 0.293 0.000 0.987 174 V HN 0.888 nan 8.190 nan 0.000 0.436 175 T N 1.831 116.449 114.554 0.107 0.000 2.900 175 T HA 0.782 5.229 4.350 0.161 0.000 0.295 175 T C -1.192 173.441 174.700 -0.112 0.000 1.044 175 T CA -0.628 61.454 62.100 -0.030 0.000 0.995 175 T CB 2.135 70.965 68.868 -0.063 0.000 1.072 175 T HN 0.372 nan 8.240 nan 0.000 0.473 176 F N 2.666 122.251 119.950 -0.609 0.000 2.539 176 F HA 0.595 5.221 4.527 0.165 0.000 0.318 176 F C -0.891 174.659 175.800 -0.416 0.000 1.135 176 F CA -1.150 56.489 58.000 -0.602 0.000 0.915 176 F CB 1.820 40.157 39.000 -1.106 0.000 1.176 176 F HN 0.722 nan 8.300 nan 0.000 0.440 177 N N 8.228 126.339 118.700 -0.982 0.000 2.476 177 N HA 0.329 5.165 4.740 0.161 0.000 0.257 177 N C -2.089 172.804 175.510 -1.028 0.000 0.970 177 N CA -2.371 50.235 53.050 -0.741 0.000 0.938 177 N CB 2.194 40.424 38.487 -0.428 0.000 1.144 177 N HN 0.353 nan 8.380 nan 0.000 0.500 178 P HA -0.085 nan 4.420 nan 0.000 0.220 178 P C 0.905 178.035 177.300 -0.283 0.000 1.148 178 P CA 0.908 63.735 63.100 -0.454 0.000 0.803 178 P CB 0.539 32.168 31.700 -0.118 0.000 0.782 179 S N 0.062 115.607 115.700 -0.257 0.000 2.355 179 S HA -0.089 4.477 4.470 0.161 0.000 0.222 179 S C 2.014 176.513 174.600 -0.169 0.000 1.031 179 S CA 2.194 60.292 58.200 -0.170 0.000 0.993 179 S CB -1.122 61.991 63.200 -0.144 0.000 0.859 179 S HN 0.457 nan 8.310 nan 0.000 0.453 180 T N -1.636 112.785 114.554 -0.223 0.000 3.014 180 T HA 0.282 4.728 4.350 0.161 0.000 0.250 180 T C 0.642 175.224 174.700 -0.196 0.000 1.060 180 T CA -0.139 61.852 62.100 -0.182 0.000 1.040 180 T CB -0.121 68.647 68.868 -0.167 0.000 0.971 180 T HN 0.307 nan 8.240 nan 0.000 0.497 181 R N 0.421 120.728 120.500 -0.321 0.000 3.878 181 R HA -0.112 4.324 4.340 0.161 0.000 0.330 181 R C -1.194 175.057 176.300 -0.081 0.000 1.186 181 R CA 0.478 56.446 56.100 -0.220 0.000 0.885 181 R CB -2.444 27.857 30.300 0.001 0.000 1.377 181 R HN 0.415 nan 8.270 nan 0.000 0.523 182 N N 1.013 119.578 118.700 -0.225 0.000 2.444 182 N HA 0.247 5.083 4.740 0.161 0.000 0.271 182 N C -0.694 174.842 175.510 0.043 0.000 1.069 182 N CA -0.341 52.668 53.050 -0.068 0.000 0.965 182 N CB 0.981 39.410 38.487 -0.096 0.000 1.092 182 N HN 0.098 nan 8.380 nan 0.000 0.476 183 L N 3.125 124.487 121.223 0.231 0.000 2.262 183 L HA 0.420 4.856 4.340 0.161 0.000 0.288 183 L C -0.888 176.098 176.870 0.194 0.000 1.035 183 L CA -0.316 54.709 54.840 0.308 0.000 0.820 183 L CB 0.268 42.552 42.059 0.375 0.000 1.204 183 L HN 0.440 nan 8.230 nan 0.000 0.424 184 D N 4.257 124.734 120.400 0.128 0.000 2.185 184 D HA 0.500 5.236 4.640 0.161 0.000 0.247 184 D C -0.848 175.523 176.300 0.118 0.000 1.027 184 D CA -0.132 53.928 54.000 0.099 0.000 0.861 184 D CB 2.607 43.432 40.800 0.041 0.000 1.202 184 D HN 0.252 nan 8.370 nan 0.000 0.453 185 V N 1.834 121.815 119.914 0.112 0.000 2.531 185 V HA 0.395 4.611 4.120 0.161 0.000 0.301 185 V C -0.251 175.898 176.094 0.092 0.000 1.034 185 V CA -0.752 61.617 62.300 0.116 0.000 0.865 185 V CB 2.181 34.077 31.823 0.122 0.000 0.995 185 V HN 0.287 nan 8.190 nan 0.000 0.424 186 V N 3.817 123.775 119.914 0.073 0.000 2.482 186 V HA 0.861 5.078 4.120 0.161 0.000 0.295 186 V C 0.044 176.169 176.094 0.052 0.000 1.026 186 V CA -0.407 61.931 62.300 0.063 0.000 0.856 186 V CB 1.726 33.566 31.823 0.028 0.000 1.001 186 V HN 1.010 nan 8.190 nan 0.000 0.424 187 A N 3.606 126.493 122.820 0.112 0.000 2.365 187 A HA 1.020 5.436 4.320 0.161 0.000 0.318 187 A C -0.109 177.543 177.584 0.114 0.000 1.091 187 A CA -0.405 51.683 52.037 0.085 0.000 0.763 187 A CB 1.931 21.024 19.000 0.154 0.000 1.248 187 A HN 0.997 nan 8.150 nan 0.000 0.442 188 T N -1.086 113.458 114.554 -0.016 0.000 2.916 188 T HA 0.678 5.124 4.350 0.161 0.000 0.305 188 T C -0.899 173.749 174.700 -0.086 0.000 1.119 188 T CA -0.453 61.646 62.100 -0.001 0.000 1.008 188 T CB 0.736 69.609 68.868 0.007 0.000 1.129 188 T HN 0.450 nan 8.240 nan 0.000 0.480 189 Y N 0.808 121.189 120.300 0.136 0.000 2.432 189 Y HA 0.415 5.061 4.550 0.161 0.000 0.322 189 Y C 2.262 178.188 175.900 0.043 0.000 1.246 189 Y CA -0.413 57.742 58.100 0.090 0.000 1.268 189 Y CB 1.689 40.220 38.460 0.119 0.000 1.276 189 Y HN 0.910 nan 8.280 nan 0.000 0.499 190 S N -0.945 114.888 115.700 0.222 0.000 2.500 190 S HA -0.183 4.383 4.470 0.161 0.000 0.239 190 S C 0.855 175.507 174.600 0.087 0.000 0.989 190 S CA 1.408 59.676 58.200 0.113 0.000 0.951 190 S CB -0.406 62.845 63.200 0.085 0.000 0.759 190 S HN 0.810 nan 8.310 nan 0.000 0.523 191 D N -0.050 120.413 120.400 0.105 0.000 2.328 191 D HA 0.257 4.993 4.640 0.161 0.000 0.221 191 D C 1.375 177.709 176.300 0.056 0.000 1.072 191 D CA 0.524 54.561 54.000 0.062 0.000 0.850 191 D CB -0.451 40.373 40.800 0.041 0.000 0.922 191 D HN 0.555 nan 8.370 nan 0.000 0.516 192 G N -0.220 108.623 108.800 0.071 0.000 2.195 192 G HA2 -0.259 3.797 3.960 0.161 0.000 0.246 192 G HA3 -0.259 3.797 3.960 0.161 0.000 0.246 192 G C 0.418 175.336 174.900 0.030 0.000 0.984 192 G CA 0.189 45.313 45.100 0.041 0.000 0.633 192 G HN 0.428 nan 8.290 nan 0.000 0.525 193 T N 1.546 116.143 114.554 0.072 0.000 2.867 193 T HA 0.431 4.878 4.350 0.161 0.000 0.297 193 T C 0.429 175.087 174.700 -0.071 0.000 0.989 193 T CA 0.546 62.654 62.100 0.014 0.000 1.159 193 T CB 1.197 70.158 68.868 0.155 0.000 0.928 193 T HN 0.562 nan 8.240 nan 0.000 0.538 194 R N 2.236 122.578 120.500 -0.264 0.000 2.686 194 R HA 0.504 4.941 4.340 0.161 0.000 0.286 194 R C -1.694 174.324 176.300 -0.471 0.000 0.969 194 R CA -0.723 55.235 56.100 -0.238 0.000 0.898 194 R CB 1.193 31.435 30.300 -0.097 0.000 1.183 194 R HN 0.611 nan 8.270 nan 0.000 0.456 195 Y N 1.047 121.403 120.300 0.092 0.000 2.462 195 Y HA 0.418 5.065 4.550 0.163 0.000 0.346 195 Y C -0.440 175.498 175.900 0.064 0.000 0.976 195 Y CA -0.790 57.372 58.100 0.104 0.000 1.044 195 Y CB 2.508 41.063 38.460 0.158 0.000 1.230 195 Y HN 0.464 nan 8.280 nan 0.000 0.455 196 E N 1.548 121.861 120.200 0.188 0.000 2.331 196 E HA 0.702 5.149 4.350 0.161 0.000 0.275 196 E C -1.760 174.908 176.600 0.115 0.000 0.895 196 E CA -1.042 55.431 56.400 0.122 0.000 0.753 196 E CB 3.448 33.193 29.700 0.074 0.000 1.216 196 E HN 0.341 nan 8.360 nan 0.000 0.434 197 V N 1.379 121.353 119.914 0.100 0.000 2.891 197 V HA 0.620 4.836 4.120 0.161 0.000 0.304 197 V C -1.639 174.520 176.094 0.108 0.000 1.171 197 V CA -0.254 62.105 62.300 0.098 0.000 0.943 197 V CB 2.186 34.059 31.823 0.084 0.000 1.037 197 V HN 0.656 nan 8.190 nan 0.000 0.427 198 S N 5.323 121.097 115.700 0.123 0.000 2.548 198 S HA 0.859 5.426 4.470 0.161 0.000 0.286 198 S C -1.787 172.949 174.600 0.227 0.000 1.098 198 S CA -0.405 57.881 58.200 0.143 0.000 0.930 198 S CB 1.791 65.043 63.200 0.088 0.000 1.070 198 S HN 1.117 nan 8.310 nan 0.000 0.480 199 Y N 1.675 122.017 120.300 0.071 0.000 2.482 199 Y HA 0.438 5.085 4.550 0.161 0.000 0.334 199 Y C -0.948 175.003 175.900 0.086 0.000 1.091 199 Y CA -0.565 57.577 58.100 0.071 0.000 1.027 199 Y CB 1.465 39.970 38.460 0.076 0.000 1.306 199 Y HN 0.760 nan 8.280 nan 0.000 0.446 200 E N 5.143 125.021 120.200 -0.536 0.000 2.167 200 E HA 0.543 4.989 4.350 0.161 0.000 0.284 200 E C -1.937 174.367 176.600 -0.494 0.000 1.016 200 E CA -0.516 55.662 56.400 -0.370 0.000 0.817 200 E CB 1.441 30.971 29.700 -0.283 0.000 1.080 200 E HN 0.509 nan 8.360 nan 0.000 0.397 201 V N 4.601 124.466 119.914 -0.082 0.000 2.851 201 V HA 0.192 4.409 4.120 0.161 0.000 0.307 201 V C -1.522 174.630 176.094 0.098 0.000 1.129 201 V CA -0.901 61.407 62.300 0.014 0.000 0.932 201 V CB 2.085 34.019 31.823 0.184 0.000 1.024 201 V HN 0.793 nan 8.190 nan 0.000 0.426 202 D N 4.644 125.058 120.400 0.023 0.000 2.365 202 D HA 0.162 4.898 4.640 0.161 0.000 0.237 202 D C 1.218 177.468 176.300 -0.084 0.000 1.190 202 D CA 0.401 54.399 54.000 -0.004 0.000 0.867 202 D CB 1.819 42.582 40.800 -0.062 0.000 1.050 202 D HN 0.639 nan 8.370 nan 0.000 0.491 203 V N 3.610 123.443 119.914 -0.136 0.000 2.594 203 V HA -0.211 4.005 4.120 0.161 0.000 0.253 203 V C 1.977 177.895 176.094 -0.294 0.000 1.069 203 V CA 1.424 63.593 62.300 -0.218 0.000 1.082 203 V CB -0.752 30.872 31.823 -0.332 0.000 0.680 203 V HN 0.578 nan 8.190 nan 0.000 0.469 204 R N 2.314 122.470 120.500 -0.573 0.000 2.316 204 R HA 0.053 4.489 4.340 0.161 0.000 0.202 204 R C 1.912 177.854 176.300 -0.596 0.000 1.029 204 R CA 1.151 56.557 56.100 -1.156 0.000 1.018 204 R CB -0.759 28.244 30.300 -2.163 0.000 0.888 204 R HN 0.704 nan 8.270 nan 0.000 0.471 205 S N -0.735 114.785 115.700 -0.301 0.000 2.556 205 S HA 0.142 4.709 4.470 0.161 0.000 0.216 205 S C 1.426 175.996 174.600 -0.050 0.000 0.970 205 S CA -0.236 57.878 58.200 -0.143 0.000 0.912 205 S CB 0.702 63.841 63.200 -0.103 0.000 0.790 205 S HN 0.130 nan 8.310 nan 0.000 0.504 206 V N 0.425 120.313 119.914 -0.044 0.000 3.219 206 V HA 0.463 4.679 4.120 0.161 0.000 0.240 206 V C 0.342 176.472 176.094 0.060 0.000 1.222 206 V CA 0.308 62.617 62.300 0.015 0.000 1.181 206 V CB 0.093 31.924 31.823 0.013 0.000 0.941 206 V HN 0.382 nan 8.190 nan 0.000 0.471 207 L N 1.625 122.907 121.223 0.098 0.000 2.323 207 L HA 0.532 4.968 4.340 0.161 0.000 0.265 207 L C -2.490 174.627 176.870 0.411 0.000 1.012 207 L CA -1.923 53.030 54.840 0.188 0.000 0.820 207 L CB 2.474 44.621 42.059 0.147 0.000 1.334 207 L HN 0.007 nan 8.230 nan 0.000 0.427 208 P HA 0.090 nan 4.420 nan 0.000 0.274 208 P C -0.223 177.178 177.300 0.169 0.000 1.260 208 P CA -0.239 63.031 63.100 0.283 0.000 0.793 208 P CB 0.893 32.682 31.700 0.148 0.000 1.048 209 E N -0.389 119.607 120.200 -0.340 0.000 2.077 209 E HA -0.138 4.309 4.350 0.161 0.000 0.193 209 E C -0.050 176.347 176.600 -0.337 0.000 0.989 209 E CA 1.443 57.332 56.400 -0.852 0.000 0.800 209 E CB -0.126 29.076 29.700 -0.831 0.000 0.746 209 E HN 0.473 nan 8.360 nan 0.000 0.452 210 W N 0.778 122.021 121.300 -0.095 0.000 2.529 210 W HA 0.394 5.146 4.660 0.152 0.000 0.321 210 W C -0.239 176.269 176.519 -0.019 0.000 1.047 210 W CA -0.759 56.565 57.345 -0.035 0.000 1.216 210 W CB 1.285 30.681 29.460 -0.106 0.000 1.357 210 W HN -0.228 nan 8.180 nan 0.000 0.489 211 V N 0.227 120.266 119.914 0.209 0.000 3.167 211 V HA 0.702 4.919 4.120 0.161 0.000 0.310 211 V C -0.717 175.402 176.094 0.042 0.000 1.207 211 V CA -1.829 60.523 62.300 0.086 0.000 1.059 211 V CB 2.215 34.049 31.823 0.018 0.000 1.079 211 V HN 0.557 nan 8.190 nan 0.000 0.446 212 R N 0.176 120.639 120.500 -0.063 0.000 2.740 212 R HA 0.856 5.293 4.340 0.161 0.000 0.282 212 R C -1.209 174.914 176.300 -0.296 0.000 0.969 212 R CA -0.578 55.454 56.100 -0.115 0.000 0.918 212 R CB 2.307 32.540 30.300 -0.112 0.000 1.175 212 R HN 1.005 nan 8.270 nan 0.000 0.464 213 V N -1.293 118.447 119.914 -0.290 0.000 2.864 213 V HA 1.022 5.238 4.120 0.161 0.000 0.314 213 V C 0.038 175.891 176.094 -0.403 0.000 1.073 213 V CA -0.391 61.623 62.300 -0.476 0.000 0.956 213 V CB 1.694 33.313 31.823 -0.340 0.000 1.023 213 V HN 0.963 nan 8.190 nan 0.000 0.435 214 G N 1.581 109.859 108.800 -0.870 0.000 2.428 214 G HA2 0.631 4.687 3.960 0.161 0.000 0.305 214 G HA3 0.631 4.687 3.960 0.161 0.000 0.305 214 G C -2.099 172.269 174.900 -0.887 0.000 1.260 214 G CA -0.659 44.027 45.100 -0.691 0.000 0.853 214 G HN 0.706 nan 8.290 nan 0.000 0.480 215 F N -0.091 119.688 119.950 -0.285 0.000 2.588 215 F HA 0.856 5.438 4.527 0.092 0.000 0.314 215 F C 0.453 176.289 175.800 0.061 0.000 1.069 215 F CA -0.788 57.147 58.000 -0.109 0.000 0.931 215 F CB 2.631 41.410 39.000 -0.369 0.000 1.260 215 F HN 0.539 nan 8.300 nan 0.000 0.465 216 S N 0.874 116.641 115.700 0.111 0.000 2.546 216 S HA 0.949 5.515 4.470 0.161 0.000 0.274 216 S C -1.418 173.083 174.600 -0.165 0.000 1.121 216 S CA -0.224 57.906 58.200 -0.117 0.000 0.887 216 S CB 1.546 64.477 63.200 -0.448 0.000 1.094 216 S HN 1.132 nan 8.310 nan 0.000 0.474 217 A N 1.586 124.271 122.820 -0.225 0.000 2.610 217 A HA 1.009 5.425 4.320 0.161 0.000 0.291 217 A C -0.987 176.385 177.584 -0.354 0.000 1.086 217 A CA -0.173 51.631 52.037 -0.388 0.000 0.677 217 A CB 1.060 19.705 19.000 -0.591 0.000 1.278 217 A HN 1.877 nan 8.150 nan 0.000 0.414 218 A N -0.195 122.376 122.820 -0.414 0.000 2.601 218 A HA 0.876 5.293 4.320 0.161 0.000 0.291 218 A C -0.779 176.770 177.584 -0.059 0.000 1.075 218 A CA -0.142 51.785 52.037 -0.184 0.000 0.671 218 A CB 1.191 20.130 19.000 -0.101 0.000 1.277 218 A HN 1.624 nan 8.150 nan 0.000 0.417 219 S N -0.655 115.063 115.700 0.029 0.000 2.575 219 S HA 0.683 5.250 4.470 0.161 0.000 0.278 219 S C 0.512 175.132 174.600 0.032 0.000 1.139 219 S CA 0.004 58.260 58.200 0.094 0.000 0.954 219 S CB 1.754 65.077 63.200 0.205 0.000 1.054 219 S HN 1.497 nan 8.310 nan 0.000 0.483 220 G N 1.252 110.038 108.800 -0.023 0.000 3.387 220 G HA2 0.222 4.278 3.960 0.161 0.000 0.195 220 G HA3 0.222 4.278 3.960 0.161 0.000 0.195 220 G C 0.631 175.521 174.900 -0.016 0.000 1.853 220 G CA -0.080 44.997 45.100 -0.039 0.000 0.879 220 G HN 0.591 nan 8.290 nan 0.000 0.651 221 E N 0.357 120.513 120.200 -0.073 0.000 2.106 221 E HA -0.012 4.435 4.350 0.161 0.000 0.192 221 E C 0.778 177.390 176.600 0.019 0.000 0.984 221 E CA 0.779 57.166 56.400 -0.021 0.000 0.806 221 E CB -0.013 29.653 29.700 -0.057 0.000 0.750 221 E HN 0.245 nan 8.360 nan 0.000 0.458 222 Q N -0.199 119.505 119.800 -0.161 0.000 2.214 222 Q HA 0.370 4.806 4.340 0.161 0.000 0.251 222 Q C -0.714 175.236 176.000 -0.084 0.000 0.936 222 Q CA -0.451 55.211 55.803 -0.236 0.000 0.894 222 Q CB 1.033 29.553 28.738 -0.364 0.000 1.252 222 Q HN 0.063 nan 8.270 nan 0.000 0.448 223 Y N -2.103 118.173 120.300 -0.041 0.000 2.655 223 Y HA 0.753 5.398 4.550 0.158 0.000 0.336 223 Y C -0.948 174.957 175.900 0.008 0.000 1.154 223 Y CA -1.294 56.808 58.100 0.003 0.000 1.055 223 Y CB 1.388 39.852 38.460 0.006 0.000 1.295 223 Y HN 0.608 nan 8.280 nan 0.000 0.465 224 Q N -0.784 119.128 119.800 0.186 0.000 2.776 224 Q HA 0.467 4.903 4.340 0.161 0.000 0.289 224 Q C -1.677 174.287 176.000 -0.060 0.000 0.912 224 Q CA -0.971 54.844 55.803 0.021 0.000 0.789 224 Q CB 1.752 30.428 28.738 -0.103 0.000 1.498 224 Q HN 0.900 nan 8.270 nan 0.000 0.408 225 T N -0.932 113.581 114.554 -0.069 0.000 2.904 225 T HA 0.510 4.957 4.350 0.161 0.000 0.290 225 T C -0.656 173.921 174.700 -0.204 0.000 1.018 225 T CA -0.276 61.807 62.100 -0.029 0.000 1.075 225 T CB 0.417 69.305 68.868 0.034 0.000 0.986 225 T HN 0.608 nan 8.240 nan 0.000 0.523 226 H N 0.340 119.456 119.070 0.077 0.000 2.866 226 H HA 0.412 5.072 4.556 0.174 0.000 0.287 226 H C -0.482 174.866 175.328 0.034 0.000 1.106 226 H CA -0.568 55.518 56.048 0.062 0.000 1.396 226 H CB 0.797 30.562 29.762 0.005 0.000 1.469 226 H HN 0.658 nan 8.280 nan 0.000 0.500 227 T N 3.759 118.408 114.554 0.159 0.000 2.753 227 T HA 0.178 4.624 4.350 0.161 0.000 0.297 227 T C -0.041 174.727 174.700 0.114 0.000 0.981 227 T CA -0.659 61.507 62.100 0.110 0.000 0.956 227 T CB 0.601 69.538 68.868 0.114 0.000 0.936 227 T HN 0.214 nan 8.240 nan 0.000 0.463 228 L N 4.082 125.289 121.223 -0.027 0.000 2.278 228 L HA 0.343 4.780 4.340 0.161 0.000 0.287 228 L C 1.010 177.945 176.870 0.107 0.000 1.072 228 L CA 0.363 55.145 54.840 -0.096 0.000 0.819 228 L CB 0.280 42.041 42.059 -0.497 0.000 1.176 228 L HN 0.628 nan 8.230 nan 0.000 0.435 229 E N 1.829 122.172 120.200 0.238 0.000 2.166 229 E HA 0.109 4.555 4.350 0.161 0.000 0.192 229 E C -0.061 176.772 176.600 0.389 0.000 0.967 229 E CA 0.693 57.274 56.400 0.303 0.000 0.840 229 E CB 0.316 30.137 29.700 0.200 0.000 0.795 229 E HN 0.735 nan 8.360 nan 0.000 0.470 230 S N -0.902 115.040 115.700 0.403 0.000 2.596 230 S HA 0.549 5.115 4.470 0.161 0.000 0.270 230 S C -2.041 172.891 174.600 0.554 0.000 1.155 230 S CA -1.039 57.364 58.200 0.338 0.000 0.827 230 S CB 1.879 65.208 63.200 0.214 0.000 1.130 230 S HN 0.227 nan 8.310 nan 0.000 0.467 231 W N 1.842 123.318 121.300 0.294 0.000 3.953 231 W HA 0.625 5.400 4.660 0.193 0.000 0.286 231 W C -1.663 175.130 176.519 0.456 0.000 1.256 231 W CA -0.112 57.508 57.345 0.458 0.000 1.244 231 W CB 1.265 31.073 29.460 0.580 0.000 1.262 231 W HN 1.324 nan 8.180 nan 0.000 0.522 232 S N 5.000 120.887 115.700 0.312 0.000 2.536 232 S HA 0.884 5.450 4.470 0.161 0.000 0.287 232 S C -1.672 172.816 174.600 -0.186 0.000 1.101 232 S CA -0.591 57.574 58.200 -0.058 0.000 0.950 232 S CB 2.447 65.649 63.200 0.003 0.000 1.056 232 S HN 0.722 nan 8.310 nan 0.000 0.481 233 F N 1.144 120.614 119.950 -0.799 0.000 2.601 233 F HA 0.753 5.389 4.527 0.183 0.000 0.309 233 F C -0.788 174.613 175.800 -0.666 0.000 1.089 233 F CA 0.012 57.569 58.000 -0.740 0.000 0.940 233 F CB 2.275 40.587 39.000 -1.148 0.000 1.273 233 F HN 0.879 nan 8.300 nan 0.000 0.450 234 T N 3.063 117.031 114.554 -0.976 0.000 3.041 234 T HA 0.662 5.109 4.350 0.161 0.000 0.321 234 T C -1.824 172.508 174.700 -0.613 0.000 1.184 234 T CA -0.268 61.489 62.100 -0.572 0.000 1.050 234 T CB 1.018 69.700 68.868 -0.310 0.000 1.159 234 T HN 1.036 nan 8.240 nan 0.000 0.469 235 S N 2.428 117.985 115.700 -0.238 0.000 2.536 235 S HA 0.825 5.391 4.470 0.161 0.000 0.271 235 S C -1.093 173.531 174.600 0.040 0.000 1.134 235 S CA -0.715 57.466 58.200 -0.031 0.000 0.897 235 S CB 2.049 65.347 63.200 0.163 0.000 1.094 235 S HN 0.735 nan 8.310 nan 0.000 0.473 236 T N 2.885 117.467 114.554 0.047 0.000 2.952 236 T HA 0.443 4.890 4.350 0.161 0.000 0.305 236 T C -0.567 174.153 174.700 0.033 0.000 1.064 236 T CA -0.687 61.432 62.100 0.032 0.000 1.008 236 T CB 1.030 69.899 68.868 0.003 0.000 1.078 236 T HN 0.679 nan 8.240 nan 0.000 0.459 237 L N 3.384 124.613 121.223 0.010 0.000 2.367 237 L HA 0.433 4.870 4.340 0.161 0.000 0.275 237 L C -0.896 175.970 176.870 -0.007 0.000 1.129 237 L CA -0.484 54.348 54.840 -0.014 0.000 0.839 237 L CB 0.291 42.304 42.059 -0.077 0.000 1.133 237 L HN 0.363 nan 8.230 nan 0.000 0.453 238 L N 2.324 123.547 121.223 -0.001 0.000 2.370 238 L HA 0.432 4.868 4.340 0.161 0.000 0.266 238 L C 0.001 176.867 176.870 -0.005 0.000 1.002 238 L CA -0.351 54.484 54.840 -0.009 0.000 0.818 238 L CB 1.603 43.648 42.059 -0.023 0.000 1.325 238 L HN 0.191 nan 8.230 nan 0.000 0.418 239 Y N -0.698 119.596 120.300 -0.009 0.000 2.379 239 Y HA 0.549 5.195 4.550 0.161 0.000 0.337 239 Y C 0.679 176.572 175.900 -0.011 0.000 1.238 239 Y CA -0.948 57.150 58.100 -0.004 0.000 1.405 239 Y CB 1.357 39.815 38.460 -0.004 0.000 1.310 239 Y HN 0.623 nan 8.280 nan 0.000 0.569 240 T N 1.120 115.670 114.554 -0.005 0.000 2.912 240 T HA 0.776 5.222 4.350 0.161 0.000 0.299 240 T C -0.584 174.108 174.700 -0.014 0.000 1.052 240 T CA -0.233 61.858 62.100 -0.016 0.000 0.996 240 T CB 1.508 70.367 68.868 -0.015 0.000 1.070 240 T HN 1.152 nan 8.240 nan 0.000 0.465 241 A N 0.000 122.807 122.820 -0.022 0.000 2.254 241 A HA 0.000 4.416 4.320 0.161 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.096 19.000 0.161 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486