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 3hr8_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKQKKSVLEK ALKRIEENFG KGSIMILGDE TQVQPVEVIP TGSLAIDIAT DATA SEQUENCE GVGGYPRGRI VEIFGQESSG KTTLALHAIA EAQKMGGVAA FIDAEHALDP DATA SEQUENCE VYAKNLGVDL KSLLISQPDH GEQALEIVDE LVRSGVVDLI VVDSVAALVP DATA SEQUENCE RAEIEGAMGD MQVGLQARLM SQALRKIAGS VNKSKAVVIF TNQIRMKIGV DATA SEQUENCE MFGSPETTTG GLALKFYATM RMEVRRGEPI KEGKDVIGNV ISVKIVKNKV DATA SEQUENCE APPFKTAQTY IIYGKGIDRE YELFNIAVNE GIVDRKGSWY YYTTLKGEEV DATA SEQUENCE SLGQGSSNAV QFLKDNPEIA GEIERRIREK YGLLSVEKEE QR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.604 176.600 0.006 0.000 1.382 4 E CA 0.000 56.403 56.400 0.005 0.000 0.976 4 E CB 0.000 29.703 29.700 0.005 0.000 0.812 5 K N 1.800 122.203 120.400 0.006 0.000 2.097 5 K HA -0.093 4.241 4.320 0.023 0.000 0.205 5 K C 1.978 178.582 176.600 0.007 0.000 1.050 5 K CA 2.126 58.417 56.287 0.007 0.000 0.938 5 K CB -0.047 32.457 32.500 0.006 0.000 0.718 5 K HN 0.294 nan 8.250 nan 0.000 0.442 6 Q N 0.229 120.033 119.800 0.007 0.000 2.135 6 Q HA -0.250 4.104 4.340 0.023 0.000 0.204 6 Q C 1.932 177.937 176.000 0.008 0.000 0.981 6 Q CA 1.689 57.496 55.803 0.007 0.000 0.856 6 Q CB -0.339 28.402 28.738 0.006 0.000 0.902 6 Q HN 0.232 nan 8.270 nan 0.000 0.425 7 K N 0.948 121.352 120.400 0.008 0.000 2.057 7 K HA -0.173 4.161 4.320 0.023 0.000 0.207 7 K C 2.162 178.769 176.600 0.010 0.000 1.049 7 K CA 1.689 57.981 56.287 0.009 0.000 0.931 7 K CB 0.058 32.562 32.500 0.008 0.000 0.714 7 K HN 0.181 nan 8.250 nan 0.000 0.440 8 K N -0.487 119.919 120.400 0.010 0.000 2.137 8 K HA 0.016 4.349 4.320 0.023 0.000 0.202 8 K C 2.026 178.634 176.600 0.013 0.000 1.052 8 K CA 1.100 57.394 56.287 0.012 0.000 0.961 8 K CB 0.119 32.625 32.500 0.012 0.000 0.741 8 K HN -0.051 nan 8.250 nan 0.000 0.452 9 S N 0.154 115.861 115.700 0.011 0.000 2.383 9 S HA -0.090 4.394 4.470 0.023 0.000 0.227 9 S C 1.755 176.363 174.600 0.013 0.000 1.026 9 S CA 1.164 59.371 58.200 0.012 0.000 0.981 9 S CB -0.039 63.167 63.200 0.010 0.000 0.818 9 S HN 0.125 nan 8.310 nan 0.000 0.472 10 V N 1.721 121.642 119.914 0.012 0.000 2.427 10 V HA -0.122 4.011 4.120 0.023 0.000 0.248 10 V C 2.186 178.289 176.094 0.016 0.000 1.051 10 V CA 1.391 63.699 62.300 0.013 0.000 1.048 10 V CB -0.657 31.173 31.823 0.012 0.000 0.666 10 V HN 0.371 nan 8.190 nan 0.000 0.456 11 L N 0.657 121.890 121.223 0.016 0.000 1.961 11 L HA -0.162 4.192 4.340 0.023 0.000 0.210 11 L C 2.464 179.347 176.870 0.022 0.000 1.072 11 L CA 2.063 56.914 54.840 0.019 0.000 0.749 11 L CB -0.876 41.193 42.059 0.017 0.000 0.889 11 L HN 0.342 nan 8.230 nan 0.000 0.432 12 E N -0.364 119.848 120.200 0.020 0.000 2.097 12 E HA -0.284 4.080 4.350 0.023 0.000 0.196 12 E C 2.106 178.720 176.600 0.023 0.000 1.000 12 E CA 1.376 57.789 56.400 0.022 0.000 0.804 12 E CB -0.323 29.389 29.700 0.019 0.000 0.740 12 E HN 0.345 nan 8.360 nan 0.000 0.454 13 K N 1.363 121.775 120.400 0.020 0.000 2.097 13 K HA -0.111 4.223 4.320 0.023 0.000 0.206 13 K C 1.955 178.569 176.600 0.024 0.000 1.049 13 K CA 1.446 57.744 56.287 0.019 0.000 0.933 13 K CB -0.143 32.366 32.500 0.015 0.000 0.717 13 K HN 0.104 nan 8.250 nan 0.000 0.442 14 A N 1.245 124.080 122.820 0.026 0.000 1.897 14 A HA -0.076 4.258 4.320 0.023 0.000 0.215 14 A C 2.195 179.805 177.584 0.043 0.000 1.181 14 A CA 0.912 52.968 52.037 0.033 0.000 0.620 14 A CB -0.435 18.584 19.000 0.031 0.000 0.821 14 A HN 0.259 nan 8.150 nan 0.000 0.443 15 L N -0.066 121.181 121.223 0.040 0.000 2.012 15 L HA -0.175 4.179 4.340 0.023 0.000 0.210 15 L C 2.428 179.330 176.870 0.053 0.000 1.073 15 L CA 1.826 56.695 54.840 0.048 0.000 0.748 15 L CB -0.662 41.421 42.059 0.040 0.000 0.891 15 L HN 0.191 nan 8.230 nan 0.000 0.431 16 K N -0.599 119.826 120.400 0.041 0.000 2.020 16 K HA -0.163 4.171 4.320 0.023 0.000 0.212 16 K C 2.288 178.912 176.600 0.039 0.000 1.050 16 K CA 1.127 57.436 56.287 0.037 0.000 0.929 16 K CB -0.387 32.128 32.500 0.026 0.000 0.714 16 K HN 0.144 nan 8.250 nan 0.000 0.443 17 R N 0.610 121.131 120.500 0.035 0.000 2.096 17 R HA -0.086 4.268 4.340 0.023 0.000 0.240 17 R C 2.442 178.769 176.300 0.044 0.000 1.139 17 R CA 1.308 57.424 56.100 0.027 0.000 0.952 17 R CB -0.745 29.570 30.300 0.025 0.000 0.854 17 R HN 0.299 nan 8.270 nan 0.000 0.436 18 I N 0.194 120.822 120.570 0.096 0.000 2.202 18 I HA -0.245 3.939 4.170 0.023 0.000 0.242 18 I C 2.568 178.821 176.117 0.227 0.000 1.091 18 I CA 1.205 62.628 61.300 0.204 0.000 1.368 18 I CB -0.374 37.752 38.000 0.209 0.000 1.058 18 I HN 0.293 nan 8.210 nan 0.000 0.410 19 E N 1.250 121.536 120.200 0.142 0.000 2.051 19 E HA -0.251 4.112 4.350 0.023 0.000 0.192 19 E C 1.955 178.608 176.600 0.090 0.000 0.991 19 E CA 1.359 57.836 56.400 0.127 0.000 0.799 19 E CB 0.051 29.800 29.700 0.082 0.000 0.748 19 E HN 0.484 nan 8.360 nan 0.000 0.449 20 E N -0.090 120.135 120.200 0.042 0.000 2.268 20 E HA -0.134 4.230 4.350 0.023 0.000 0.195 20 E C 1.715 178.280 176.600 -0.057 0.000 0.995 20 E CA 0.609 57.011 56.400 0.002 0.000 0.836 20 E CB -0.125 29.572 29.700 -0.005 0.000 0.763 20 E HN 0.341 nan 8.360 nan 0.000 0.491 21 N N -0.479 118.151 118.700 -0.116 0.000 2.216 21 N HA -0.068 4.686 4.740 0.023 0.000 0.183 21 N C 0.881 176.072 175.510 -0.532 0.000 1.017 21 N CA 0.840 53.660 53.050 -0.384 0.000 0.861 21 N CB 0.139 38.268 38.487 -0.596 0.000 0.986 21 N HN 0.038 nan 8.380 nan 0.000 0.428 22 F N -0.658 119.298 119.950 0.011 0.000 2.706 22 F HA 0.417 4.958 4.527 0.023 0.000 0.308 22 F C 0.881 176.690 175.800 0.016 0.000 1.095 22 F CA 0.052 58.059 58.000 0.011 0.000 1.244 22 F CB 1.065 40.071 39.000 0.009 0.000 1.063 22 F HN -0.113 nan 8.300 nan 0.000 0.582 23 G N 1.213 110.098 108.800 0.142 0.000 2.465 23 G HA2 -0.064 3.910 3.960 0.023 0.000 0.681 23 G HA3 -0.064 3.910 3.960 0.023 0.000 0.681 23 G C -0.932 174.023 174.900 0.093 0.000 1.340 23 G CA -1.220 43.939 45.100 0.098 0.000 0.884 23 G HN 0.192 nan 8.290 nan 0.000 0.650 24 K N 0.216 120.656 120.400 0.067 0.000 2.527 24 K HA 0.413 4.747 4.320 0.023 0.000 0.278 24 K C 1.556 178.193 176.600 0.062 0.000 0.981 24 K CA 1.463 57.785 56.287 0.059 0.000 1.009 24 K CB 0.088 32.616 32.500 0.046 0.000 0.895 24 K HN 2.496 nan 8.250 nan 0.000 0.493 25 G N 2.118 110.952 108.800 0.057 0.000 2.184 25 G HA2 -0.311 3.662 3.960 0.023 0.000 0.264 25 G HA3 -0.311 3.662 3.960 0.023 0.000 0.264 25 G C 0.938 175.870 174.900 0.053 0.000 0.975 25 G CA 0.593 45.722 45.100 0.049 0.000 0.642 25 G HN 0.631 nan 8.290 nan 0.000 0.536 26 S N -0.809 114.935 115.700 0.074 0.000 2.400 26 S HA 0.163 4.646 4.470 0.023 0.000 0.232 26 S C 0.971 175.597 174.600 0.044 0.000 1.025 26 S CA 1.407 59.651 58.200 0.074 0.000 0.993 26 S CB 0.061 63.350 63.200 0.150 0.000 0.808 26 S HN 0.905 nan 8.310 nan 0.000 0.478 27 I N -0.300 120.302 120.570 0.055 0.000 2.841 27 I HA 0.446 4.630 4.170 0.023 0.000 0.298 27 I C -1.749 174.396 176.117 0.046 0.000 1.304 27 I CA -0.768 60.557 61.300 0.043 0.000 1.019 27 I CB 1.719 39.744 38.000 0.042 0.000 1.282 27 I HN 0.079 nan 8.210 nan 0.000 0.432 28 M N 6.247 125.873 119.600 0.044 0.000 2.622 28 M HA 0.506 5.000 4.480 0.023 0.000 0.276 28 M C -1.449 174.878 176.300 0.045 0.000 1.265 28 M CA -0.605 54.721 55.300 0.043 0.000 0.850 28 M CB 2.580 35.205 32.600 0.042 0.000 1.720 28 M HN 0.286 nan 8.290 nan 0.000 0.465 29 I N 1.839 122.434 120.570 0.042 0.000 2.342 29 I HA 0.137 4.321 4.170 0.023 0.000 0.291 29 I C 1.016 177.163 176.117 0.049 0.000 1.010 29 I CA -0.249 61.076 61.300 0.042 0.000 1.308 29 I CB 1.246 39.267 38.000 0.034 0.000 1.400 29 I HN 0.683 nan 8.210 nan 0.000 0.488 30 L N 5.187 126.446 121.223 0.059 0.000 2.191 30 L HA -0.120 4.234 4.340 0.023 0.000 0.212 30 L C 2.056 178.965 176.870 0.065 0.000 1.103 30 L CA 1.564 56.450 54.840 0.077 0.000 0.769 30 L CB -0.164 41.951 42.059 0.094 0.000 0.908 30 L HN 0.881 nan 8.230 nan 0.000 0.438 31 G N -1.853 106.977 108.800 0.050 0.000 2.985 31 G HA2 -0.128 3.846 3.960 0.023 0.000 0.209 31 G HA3 -0.128 3.846 3.960 0.023 0.000 0.209 31 G C 0.141 175.064 174.900 0.039 0.000 1.165 31 G CA -0.216 44.910 45.100 0.043 0.000 0.776 31 G HN 0.201 nan 8.290 nan 0.000 0.541 32 D N 1.489 121.912 120.400 0.038 0.000 2.600 32 D HA 0.238 4.892 4.640 0.023 0.000 0.226 32 D C 0.115 176.436 176.300 0.035 0.000 1.119 32 D CA -0.017 54.003 54.000 0.033 0.000 1.051 32 D CB 0.244 41.063 40.800 0.031 0.000 1.106 32 D HN 0.352 nan 8.370 nan 0.000 0.491 33 E N 0.091 120.313 120.200 0.038 0.000 2.261 33 E HA 0.151 4.515 4.350 0.023 0.000 0.308 33 E C -0.360 176.259 176.600 0.032 0.000 1.400 33 E CA -0.173 56.252 56.400 0.041 0.000 1.542 33 E CB 0.193 29.928 29.700 0.058 0.000 1.369 33 E HN -0.070 nan 8.360 nan 0.000 0.493 34 T N 1.303 115.873 114.554 0.027 0.000 3.064 34 T HA 0.102 4.466 4.350 0.023 0.000 0.367 34 T C 0.314 175.027 174.700 0.022 0.000 1.202 34 T CA -0.570 61.543 62.100 0.022 0.000 1.133 34 T CB 0.986 69.865 68.868 0.019 0.000 1.074 34 T HN 0.283 nan 8.240 nan 0.000 0.519 35 Q N 2.203 122.016 119.800 0.022 0.000 2.391 35 Q HA 0.093 4.447 4.340 0.023 0.000 0.211 35 Q C 1.206 177.225 176.000 0.030 0.000 0.908 35 Q CA 0.469 56.285 55.803 0.022 0.000 0.920 35 Q CB 0.440 29.190 28.738 0.019 0.000 1.056 35 Q HN 0.689 nan 8.270 nan 0.000 0.523 36 V N -0.567 119.365 119.914 0.031 0.000 3.596 36 V HA 0.245 4.378 4.120 0.023 0.000 0.288 36 V C -0.038 176.070 176.094 0.022 0.000 1.021 36 V CA -0.889 61.426 62.300 0.025 0.000 1.020 36 V CB 0.846 32.683 31.823 0.024 0.000 1.243 36 V HN 0.042 nan 8.190 nan 0.000 0.433 37 Q N 1.311 121.124 119.800 0.021 0.000 2.295 37 Q HA 0.453 4.807 4.340 0.023 0.000 0.259 37 Q C -2.335 173.676 176.000 0.018 0.000 0.976 37 Q CA -1.798 54.016 55.803 0.019 0.000 0.923 37 Q CB 0.489 29.238 28.738 0.019 0.000 1.185 37 Q HN 0.644 nan 8.270 nan 0.000 0.410 38 P HA -0.024 nan 4.420 nan 0.000 0.265 38 P C -0.550 176.760 177.300 0.017 0.000 1.187 38 P CA 0.059 63.168 63.100 0.015 0.000 0.766 38 P CB 0.556 32.265 31.700 0.015 0.000 0.820 39 V N -0.934 118.991 119.914 0.017 0.000 3.158 39 V HA 0.500 4.634 4.120 0.023 0.000 0.311 39 V C -0.302 175.805 176.094 0.022 0.000 1.181 39 V CA -1.126 61.187 62.300 0.022 0.000 1.054 39 V CB 1.780 33.619 31.823 0.026 0.000 1.085 39 V HN 0.353 nan 8.190 nan 0.000 0.446 40 E N 1.133 121.348 120.200 0.025 0.000 2.324 40 E HA 0.483 4.847 4.350 0.023 0.000 0.271 40 E C -0.425 176.195 176.600 0.033 0.000 1.028 40 E CA -0.202 56.214 56.400 0.026 0.000 0.890 40 E CB 1.573 31.289 29.700 0.027 0.000 1.004 40 E HN 0.837 nan 8.360 nan 0.000 0.431 41 V N 0.384 120.316 119.914 0.030 0.000 3.040 41 V HA 0.583 4.716 4.120 0.023 0.000 0.312 41 V C -0.401 175.720 176.094 0.045 0.000 1.115 41 V CA -1.129 61.194 62.300 0.039 0.000 0.998 41 V CB 1.647 33.475 31.823 0.009 0.000 1.042 41 V HN 0.496 nan 8.190 nan 0.000 0.433 42 I N 2.935 123.554 120.570 0.082 0.000 2.321 42 I HA 0.467 4.651 4.170 0.023 0.000 0.291 42 I C -2.320 173.833 176.117 0.059 0.000 0.998 42 I CA -2.067 59.287 61.300 0.091 0.000 1.227 42 I CB 1.898 39.982 38.000 0.140 0.000 1.368 42 I HN 0.480 nan 8.210 nan 0.000 0.466 43 P HA -0.032 nan 4.420 nan 0.000 0.269 43 P C 0.826 178.081 177.300 -0.075 0.000 1.211 43 P CA 0.053 63.113 63.100 -0.065 0.000 0.781 43 P CB 0.462 32.143 31.700 -0.032 0.000 0.877 44 T N -2.147 112.281 114.554 -0.211 0.000 3.067 44 T HA 0.215 4.579 4.350 0.023 0.000 0.257 44 T C 1.370 176.062 174.700 -0.014 0.000 1.105 44 T CA 0.705 62.693 62.100 -0.187 0.000 1.104 44 T CB -0.772 67.850 68.868 -0.411 0.000 0.925 44 T HN 0.657 nan 8.240 nan 0.000 0.498 45 G N 0.501 109.268 108.800 -0.054 0.000 2.175 45 G HA2 -0.201 3.773 3.960 0.023 0.000 0.244 45 G HA3 -0.201 3.773 3.960 0.023 0.000 0.244 45 G C 0.144 174.917 174.900 -0.211 0.000 0.982 45 G CA 0.188 45.244 45.100 -0.072 0.000 0.641 45 G HN 1.059 nan 8.290 nan 0.000 0.527 46 S N -0.369 115.218 115.700 -0.189 0.000 2.519 46 S HA 0.611 5.094 4.470 0.023 0.000 0.309 46 S C 1.058 175.573 174.600 -0.141 0.000 1.100 46 S CA 0.056 58.150 58.200 -0.177 0.000 1.059 46 S CB 1.446 64.531 63.200 -0.192 0.000 1.008 46 S HN 1.098 nan 8.310 nan 0.000 0.478 47 L N 6.380 127.540 121.223 -0.106 0.000 2.093 47 L HA 0.209 4.562 4.340 0.023 0.000 0.208 47 L C 2.379 179.164 176.870 -0.142 0.000 1.085 47 L CA 2.598 57.377 54.840 -0.102 0.000 0.755 47 L CB -1.090 40.931 42.059 -0.064 0.000 0.904 47 L HN 0.853 nan 8.230 nan 0.000 0.435 48 A N -0.042 122.692 122.820 -0.143 0.000 1.877 48 A HA -0.186 4.147 4.320 0.023 0.000 0.216 48 A C 2.257 179.728 177.584 -0.189 0.000 1.186 48 A CA 2.206 54.136 52.037 -0.179 0.000 0.620 48 A CB -0.900 17.997 19.000 -0.172 0.000 0.822 48 A HN 0.524 nan 8.150 nan 0.000 0.443 49 I N -0.199 120.264 120.570 -0.178 0.000 2.252 49 I HA -0.221 3.963 4.170 0.023 0.000 0.245 49 I C 1.843 177.840 176.117 -0.199 0.000 1.102 49 I CA 1.344 62.535 61.300 -0.181 0.000 1.385 49 I CB -0.572 37.320 38.000 -0.180 0.000 1.064 49 I HN 0.217 nan 8.210 nan 0.000 0.414 50 D N 1.224 121.504 120.400 -0.201 0.000 2.133 50 D HA -0.185 4.468 4.640 0.023 0.000 0.195 50 D C 2.222 178.425 176.300 -0.161 0.000 0.997 50 D CA 1.476 55.364 54.000 -0.187 0.000 0.840 50 D CB -0.234 40.477 40.800 -0.149 0.000 0.947 50 D HN 0.349 nan 8.370 nan 0.000 0.452 51 I N 0.878 121.335 120.570 -0.189 0.000 2.202 51 I HA -0.242 3.941 4.170 0.023 0.000 0.242 51 I C 2.444 178.457 176.117 -0.174 0.000 1.091 51 I CA 1.026 62.190 61.300 -0.226 0.000 1.368 51 I CB -0.225 37.509 38.000 -0.443 0.000 1.058 51 I HN -0.068 nan 8.210 nan 0.000 0.410 52 A N 0.768 123.486 122.820 -0.170 0.000 1.972 52 A HA -0.232 4.102 4.320 0.023 0.000 0.219 52 A C 2.377 179.905 177.584 -0.092 0.000 1.169 52 A CA 2.308 54.273 52.037 -0.119 0.000 0.635 52 A CB -1.198 17.733 19.000 -0.114 0.000 0.810 52 A HN 0.554 nan 8.150 nan 0.000 0.446 53 T N -4.037 110.451 114.554 -0.109 0.000 3.007 53 T HA 0.272 4.636 4.350 0.023 0.000 0.270 53 T C 1.749 176.414 174.700 -0.058 0.000 1.107 53 T CA 1.310 63.356 62.100 -0.090 0.000 1.118 53 T CB -0.416 68.377 68.868 -0.125 0.000 0.889 53 T HN 1.704 nan 8.240 nan 0.000 0.506 54 G N 0.695 109.464 108.800 -0.052 0.000 2.377 54 G HA2 -0.374 3.600 3.960 0.023 0.000 0.250 54 G HA3 -0.374 3.600 3.960 0.023 0.000 0.250 54 G C 1.024 175.917 174.900 -0.013 0.000 1.039 54 G CA 0.868 45.957 45.100 -0.018 0.000 0.625 54 G HN 1.510 nan 8.290 nan 0.000 0.526 55 V N -2.366 117.531 119.914 -0.028 0.000 3.578 55 V HA 0.659 4.793 4.120 0.023 0.000 0.290 55 V C 1.792 177.865 176.094 -0.034 0.000 1.376 55 V CA 1.090 63.378 62.300 -0.019 0.000 1.083 55 V CB -0.031 31.788 31.823 -0.008 0.000 0.911 55 V HN 2.257 nan 8.190 nan 0.000 0.433 56 G N -0.944 107.819 108.800 -0.062 0.000 2.137 56 G HA2 0.262 4.236 3.960 0.023 0.000 0.237 56 G HA3 0.262 4.236 3.960 0.023 0.000 0.237 56 G C 0.676 175.505 174.900 -0.119 0.000 1.002 56 G CA 0.039 45.093 45.100 -0.078 0.000 0.702 56 G HN 2.062 nan 8.290 nan 0.000 0.515 57 G N -1.976 106.722 108.800 -0.170 0.000 2.345 57 G HA2 0.516 4.489 3.960 0.023 0.000 0.285 57 G HA3 0.516 4.489 3.960 0.023 0.000 0.285 57 G C -0.917 173.819 174.900 -0.272 0.000 1.297 57 G CA -0.344 44.590 45.100 -0.276 0.000 0.875 57 G HN 0.806 nan 8.290 nan 0.000 0.506 58 Y N 1.668 121.967 120.300 -0.000 0.000 2.359 58 Y HA 0.437 5.001 4.550 0.023 0.000 0.334 58 Y C -1.593 174.314 175.900 0.013 0.000 1.058 58 Y CA -1.992 56.113 58.100 0.008 0.000 1.244 58 Y CB 0.903 39.370 38.460 0.012 0.000 1.187 58 Y HN 0.185 nan 8.280 nan 0.000 0.510 59 P HA 0.157 nan 4.420 nan 0.000 0.281 59 P C -0.396 176.962 177.300 0.095 0.000 1.252 59 P CA -0.375 62.783 63.100 0.098 0.000 0.778 59 P CB 0.793 32.540 31.700 0.078 0.000 0.895 60 R N 1.805 122.348 120.500 0.073 0.000 2.679 60 R HA 0.284 4.638 4.340 0.023 0.000 0.268 60 R C 1.321 177.653 176.300 0.053 0.000 1.044 60 R CA 0.967 57.102 56.100 0.058 0.000 1.105 60 R CB -0.411 29.916 30.300 0.045 0.000 0.989 60 R HN 0.855 nan 8.270 nan 0.000 0.447 61 G N 1.539 110.367 108.800 0.047 0.000 2.147 61 G HA2 -0.248 3.726 3.960 0.023 0.000 0.244 61 G HA3 -0.248 3.726 3.960 0.023 0.000 0.244 61 G C -0.231 174.704 174.900 0.057 0.000 1.005 61 G CA -0.078 45.049 45.100 0.045 0.000 0.713 61 G HN 0.454 nan 8.290 nan 0.000 0.515 62 R N -0.971 119.569 120.500 0.066 0.000 2.808 62 R HA 0.677 5.031 4.340 0.023 0.000 0.272 62 R C -0.160 176.197 176.300 0.095 0.000 0.995 62 R CA -1.008 55.143 56.100 0.084 0.000 0.917 62 R CB 1.146 31.500 30.300 0.091 0.000 1.217 62 R HN 0.192 nan 8.270 nan 0.000 0.471 63 I N 1.110 121.755 120.570 0.124 0.000 2.428 63 I HA 0.409 4.593 4.170 0.023 0.000 0.296 63 I C -0.178 176.034 176.117 0.157 0.000 0.985 63 I CA -0.942 60.461 61.300 0.171 0.000 1.260 63 I CB 1.764 39.896 38.000 0.221 0.000 1.389 63 I HN 0.019 nan 8.210 nan 0.000 0.484 64 V N 5.155 125.165 119.914 0.160 0.000 2.789 64 V HA 0.356 4.489 4.120 0.023 0.000 0.311 64 V C -0.427 175.775 176.094 0.181 0.000 1.073 64 V CA -0.691 61.688 62.300 0.131 0.000 0.921 64 V CB 2.082 33.931 31.823 0.043 0.000 1.009 64 V HN 0.732 nan 8.190 nan 0.000 0.426 65 E N 3.757 124.063 120.200 0.176 0.000 2.171 65 E HA 0.644 5.008 4.350 0.023 0.000 0.271 65 E C -1.539 175.194 176.600 0.223 0.000 0.916 65 E CA -0.609 55.922 56.400 0.218 0.000 0.774 65 E CB 1.651 31.465 29.700 0.190 0.000 1.128 65 E HN 0.634 nan 8.360 nan 0.000 0.403 66 I N 6.108 126.800 120.570 0.204 0.000 2.418 66 I HA 0.380 4.563 4.170 0.023 0.000 0.287 66 I C -0.701 175.535 176.117 0.199 0.000 1.008 66 I CA -0.852 60.525 61.300 0.129 0.000 1.104 66 I CB 0.673 38.714 38.000 0.069 0.000 1.264 66 I HN 0.440 nan 8.210 nan 0.000 0.438 67 F N 3.889 123.863 119.950 0.041 0.000 2.620 67 F HA 1.026 5.567 4.527 0.023 0.000 0.320 67 F C -0.014 175.803 175.800 0.029 0.000 1.069 67 F CA -0.767 57.253 58.000 0.033 0.000 0.953 67 F CB 1.945 40.956 39.000 0.019 0.000 1.322 67 F HN 0.574 nan 8.300 nan 0.000 0.479 68 G N 0.545 109.457 108.800 0.188 0.000 2.320 68 G HA2 0.274 4.248 3.960 0.023 0.000 0.297 68 G HA3 0.274 4.248 3.960 0.023 0.000 0.297 68 G C -2.176 172.785 174.900 0.101 0.000 1.344 68 G CA -1.204 43.941 45.100 0.075 0.000 0.851 68 G HN 0.876 nan 8.290 nan 0.000 0.567 69 Q N -0.118 119.722 119.800 0.067 0.000 2.492 69 Q HA 0.263 4.617 4.340 0.023 0.000 0.238 69 Q C 0.416 176.445 176.000 0.049 0.000 1.045 69 Q CA -0.159 55.679 55.803 0.059 0.000 0.934 69 Q CB 1.002 29.767 28.738 0.046 0.000 1.276 69 Q HN 0.593 nan 8.270 nan 0.000 0.521 70 E N 0.127 120.353 120.200 0.044 0.000 2.502 70 E HA -0.109 4.255 4.350 0.023 0.000 0.261 70 E C -0.402 176.214 176.600 0.026 0.000 0.974 70 E CA 0.543 56.964 56.400 0.035 0.000 0.936 70 E CB 0.260 29.976 29.700 0.028 0.000 0.926 70 E HN 0.703 nan 8.360 nan 0.000 0.459 71 S N 0.937 116.650 115.700 0.022 0.000 3.382 71 S HA -0.245 4.239 4.470 0.023 0.000 0.293 71 S C 1.069 175.684 174.600 0.025 0.000 1.262 71 S CA 0.984 59.192 58.200 0.013 0.000 0.969 71 S CB -1.851 61.348 63.200 -0.002 0.000 1.136 71 S HN 0.738 nan 8.310 nan 0.000 0.635 72 S N 0.389 116.106 115.700 0.028 0.000 2.428 72 S HA 0.361 4.844 4.470 0.023 0.000 0.230 72 S C 1.845 176.462 174.600 0.028 0.000 1.014 72 S CA 1.126 59.339 58.200 0.023 0.000 0.957 72 S CB -0.030 63.176 63.200 0.009 0.000 0.784 72 S HN 2.036 nan 8.310 nan 0.000 0.499 73 G N 1.997 110.822 108.800 0.042 0.000 2.229 73 G HA2 -0.255 3.718 3.960 0.023 0.000 0.189 73 G HA3 -0.255 3.718 3.960 0.023 0.000 0.189 73 G C 0.813 175.751 174.900 0.062 0.000 1.000 73 G CA 0.248 45.385 45.100 0.062 0.000 0.663 73 G HN 0.638 nan 8.290 nan 0.000 0.493 74 K N 0.202 120.628 120.400 0.043 0.000 2.152 74 K HA -0.074 4.259 4.320 0.023 0.000 0.206 74 K C 2.014 178.652 176.600 0.063 0.000 1.048 74 K CA 2.035 58.350 56.287 0.045 0.000 0.933 74 K CB -0.676 31.849 32.500 0.042 0.000 0.721 74 K HN 0.234 nan 8.250 nan 0.000 0.447 75 T N 1.183 115.779 114.554 0.070 0.000 2.708 75 T HA -0.117 4.246 4.350 0.023 0.000 0.266 75 T C 1.887 176.639 174.700 0.085 0.000 1.037 75 T CA 2.020 64.161 62.100 0.068 0.000 1.146 75 T CB -0.505 68.407 68.868 0.073 0.000 0.865 75 T HN 0.406 nan 8.240 nan 0.000 0.435 76 T N 2.623 117.269 114.554 0.153 0.000 2.720 76 T HA -0.026 4.338 4.350 0.023 0.000 0.268 76 T C 1.899 176.724 174.700 0.208 0.000 1.037 76 T CA 0.644 62.873 62.100 0.214 0.000 1.144 76 T CB -0.333 68.713 68.868 0.296 0.000 0.864 76 T HN 0.070 nan 8.240 nan 0.000 0.444 77 L N 1.051 122.372 121.223 0.163 0.000 2.042 77 L HA -0.044 4.310 4.340 0.023 0.000 0.210 77 L C 2.893 179.842 176.870 0.130 0.000 1.076 77 L CA 1.964 56.902 54.840 0.163 0.000 0.749 77 L CB -1.671 40.456 42.059 0.114 0.000 0.893 77 L HN 0.263 nan 8.230 nan 0.000 0.432 78 A N -0.597 122.250 122.820 0.046 0.000 1.902 78 A HA -0.171 4.163 4.320 0.023 0.000 0.217 78 A C 2.339 179.870 177.584 -0.089 0.000 1.181 78 A CA 1.276 53.292 52.037 -0.035 0.000 0.623 78 A CB -0.547 18.416 19.000 -0.061 0.000 0.818 78 A HN 0.412 nan 8.150 nan 0.000 0.443 79 L N -1.447 119.708 121.223 -0.113 0.000 2.093 79 L HA -0.176 4.178 4.340 0.023 0.000 0.208 79 L C 2.610 179.364 176.870 -0.194 0.000 1.085 79 L CA 1.187 55.898 54.840 -0.215 0.000 0.755 79 L CB -0.760 41.137 42.059 -0.270 0.000 0.904 79 L HN 0.474 nan 8.230 nan 0.000 0.435 80 H N -0.263 118.770 119.070 -0.062 0.000 2.387 80 H HA -0.081 4.488 4.556 0.022 0.000 0.299 80 H C 2.262 177.598 175.328 0.012 0.000 1.090 80 H CA 1.401 57.432 56.048 -0.028 0.000 1.332 80 H CB 0.118 29.881 29.762 0.001 0.000 1.386 80 H HN 0.365 nan 8.280 nan 0.000 0.516 81 A N 1.135 124.045 122.820 0.151 0.000 1.877 81 A HA -0.117 4.216 4.320 0.023 0.000 0.216 81 A C 2.653 180.261 177.584 0.041 0.000 1.186 81 A CA 1.079 53.201 52.037 0.143 0.000 0.620 81 A CB -0.751 18.261 19.000 0.019 0.000 0.822 81 A HN 0.262 nan 8.150 nan 0.000 0.443 82 I N -0.136 120.414 120.570 -0.033 0.000 2.118 82 I HA -0.345 3.838 4.170 0.023 0.000 0.241 82 I C 3.011 179.103 176.117 -0.041 0.000 1.070 82 I CA 1.316 62.581 61.300 -0.059 0.000 1.327 82 I CB -0.405 37.522 38.000 -0.123 0.000 1.034 82 I HN 0.369 nan 8.210 nan 0.000 0.405 83 A N 0.169 122.955 122.820 -0.057 0.000 1.908 83 A HA -0.212 4.122 4.320 0.023 0.000 0.218 83 A C 2.231 179.815 177.584 -0.001 0.000 1.181 83 A CA 1.632 53.639 52.037 -0.050 0.000 0.627 83 A CB -0.455 18.490 19.000 -0.092 0.000 0.818 83 A HN 0.388 nan 8.150 nan 0.000 0.445 84 E N -0.155 120.068 120.200 0.038 0.000 2.072 84 E HA -0.090 4.273 4.350 0.023 0.000 0.191 84 E C 2.354 178.976 176.600 0.037 0.000 0.985 84 E CA 1.164 57.594 56.400 0.050 0.000 0.801 84 E CB -0.600 29.149 29.700 0.081 0.000 0.750 84 E HN 0.581 nan 8.360 nan 0.000 0.452 85 A N 1.345 124.186 122.820 0.036 0.000 1.933 85 A HA -0.227 4.107 4.320 0.023 0.000 0.218 85 A C 2.128 179.718 177.584 0.011 0.000 1.175 85 A CA 1.470 53.523 52.037 0.026 0.000 0.628 85 A CB -0.434 18.577 19.000 0.019 0.000 0.814 85 A HN 0.216 nan 8.150 nan 0.000 0.444 86 Q N -0.822 118.979 119.800 0.000 0.000 2.083 86 Q HA -0.129 4.225 4.340 0.023 0.000 0.198 86 Q C 2.159 178.158 176.000 -0.003 0.000 0.969 86 Q CA 1.497 57.296 55.803 -0.006 0.000 0.838 86 Q CB -0.166 28.561 28.738 -0.018 0.000 0.900 86 Q HN 0.681 nan 8.270 nan 0.000 0.436 87 K N 0.877 121.276 120.400 -0.001 0.000 2.103 87 K HA -0.121 4.213 4.320 0.023 0.000 0.207 87 K C 1.845 178.448 176.600 0.004 0.000 1.048 87 K CA 1.288 57.576 56.287 0.001 0.000 0.930 87 K CB 0.040 32.543 32.500 0.005 0.000 0.716 87 K HN 0.156 nan 8.250 nan 0.000 0.444 88 M N -0.887 118.719 119.600 0.009 0.000 2.632 88 M HA 0.027 4.521 4.480 0.023 0.000 0.256 88 M C 0.966 177.270 176.300 0.007 0.000 1.080 88 M CA 1.132 56.438 55.300 0.010 0.000 1.084 88 M CB 0.397 33.006 32.600 0.015 0.000 1.439 88 M HN 0.474 nan 8.290 nan 0.000 0.509 89 G N 0.140 108.942 108.800 0.004 0.000 2.144 89 G HA2 -0.145 3.829 3.960 0.023 0.000 0.218 89 G HA3 -0.145 3.829 3.960 0.023 0.000 0.218 89 G C 0.179 175.081 174.900 0.003 0.000 0.988 89 G CA -0.334 44.768 45.100 0.002 0.000 0.659 89 G HN 0.640 nan 8.290 nan 0.000 0.522 90 G N -1.393 107.410 108.800 0.004 0.000 2.557 90 G HA2 0.706 4.679 3.960 0.023 0.000 0.302 90 G HA3 0.706 4.679 3.960 0.023 0.000 0.302 90 G C -0.382 174.519 174.900 0.001 0.000 1.311 90 G CA -0.111 44.992 45.100 0.004 0.000 1.030 90 G HN 0.926 nan 8.290 nan 0.000 0.509 91 V N 0.069 119.983 119.914 0.000 0.000 2.495 91 V HA 0.699 4.833 4.120 0.023 0.000 0.298 91 V C 0.318 176.410 176.094 -0.003 0.000 1.031 91 V CA -0.551 61.748 62.300 -0.002 0.000 0.871 91 V CB 1.129 32.951 31.823 -0.002 0.000 0.988 91 V HN 1.074 nan 8.190 nan 0.000 0.432 92 A N 3.684 126.502 122.820 -0.004 0.000 2.355 92 A HA 0.999 5.333 4.320 0.023 0.000 0.324 92 A C -0.287 177.303 177.584 0.009 0.000 1.117 92 A CA -0.357 51.677 52.037 -0.005 0.000 0.785 92 A CB 1.725 20.717 19.000 -0.014 0.000 1.254 92 A HN 1.344 nan 8.150 nan 0.000 0.453 93 A N 0.809 123.639 122.820 0.016 0.000 2.386 93 A HA 0.758 5.092 4.320 0.023 0.000 0.311 93 A C -1.179 176.475 177.584 0.118 0.000 1.068 93 A CA -0.405 51.657 52.037 0.043 0.000 0.743 93 A CB 0.883 19.885 19.000 0.005 0.000 1.258 93 A HN 1.377 nan 8.150 nan 0.000 0.429 94 F N 3.850 123.766 119.950 -0.057 0.000 2.460 94 F HA 0.547 5.087 4.527 0.022 0.000 0.341 94 F C -0.973 174.797 175.800 -0.050 0.000 1.130 94 F CA -1.142 56.825 58.000 -0.056 0.000 0.962 94 F CB 0.869 39.847 39.000 -0.037 0.000 1.171 94 F HN 0.350 nan 8.300 nan 0.000 0.436 95 I N 5.011 125.445 120.570 -0.227 0.000 2.291 95 I HA 0.169 4.352 4.170 0.023 0.000 0.290 95 I C -0.628 175.154 176.117 -0.559 0.000 1.050 95 I CA -0.276 60.829 61.300 -0.326 0.000 1.245 95 I CB 0.689 38.580 38.000 -0.182 0.000 1.405 95 I HN 0.536 nan 8.210 nan 0.000 0.478 96 D N 5.495 125.509 120.400 -0.643 0.000 2.414 96 D HA 0.557 5.211 4.640 0.023 0.000 0.232 96 D C 0.322 176.486 176.300 -0.227 0.000 1.070 96 D CA -0.405 53.185 54.000 -0.684 0.000 0.839 96 D CB 1.766 42.077 40.800 -0.815 0.000 1.079 96 D HN 0.583 nan 8.370 nan 0.000 0.521 97 A N 3.910 126.622 122.820 -0.179 0.000 2.470 97 A HA 0.160 4.493 4.320 0.023 0.000 0.251 97 A C 1.154 178.562 177.584 -0.292 0.000 1.245 97 A CA -0.196 51.738 52.037 -0.172 0.000 0.932 97 A CB 0.207 19.143 19.000 -0.107 0.000 1.037 97 A HN 0.495 nan 8.150 nan 0.000 0.522 98 E N -0.497 119.591 120.200 -0.187 0.000 2.340 98 E HA 0.037 4.401 4.350 0.023 0.000 0.198 98 E C -0.401 176.136 176.600 -0.105 0.000 0.961 98 E CA 0.228 56.538 56.400 -0.149 0.000 0.905 98 E CB -0.128 29.581 29.700 0.014 0.000 0.884 98 E HN 0.598 nan 8.360 nan 0.000 0.491 99 H N -0.556 118.513 119.070 -0.003 0.000 2.770 99 H HA -0.164 4.407 4.556 0.025 0.000 0.309 99 H C 0.491 175.846 175.328 0.045 0.000 1.206 99 H CA 0.729 56.783 56.048 0.010 0.000 1.147 99 H CB -2.274 27.487 29.762 -0.003 0.000 1.422 99 H HN 0.273 nan 8.280 nan 0.000 0.420 100 A N -0.400 122.532 122.820 0.186 0.000 2.551 100 A HA 0.317 4.650 4.320 0.023 0.000 0.252 100 A C 0.875 178.540 177.584 0.136 0.000 1.199 100 A CA -0.278 51.839 52.037 0.134 0.000 0.972 100 A CB 0.654 19.713 19.000 0.098 0.000 1.153 100 A HN 0.199 nan 8.150 nan 0.000 0.559 101 L N 1.186 122.524 121.223 0.193 0.000 2.578 101 L HA 0.112 4.466 4.340 0.023 0.000 0.279 101 L C -0.285 176.647 176.870 0.102 0.000 1.227 101 L CA 0.565 55.504 54.840 0.164 0.000 0.900 101 L CB 0.337 42.534 42.059 0.230 0.000 1.144 101 L HN 0.225 nan 8.230 nan 0.000 0.496 102 D N 6.849 127.304 120.400 0.092 0.000 2.485 102 D HA 0.295 4.949 4.640 0.023 0.000 0.221 102 D C -1.890 174.462 176.300 0.087 0.000 1.112 102 D CA -2.157 51.894 54.000 0.086 0.000 0.911 102 D CB 1.358 42.213 40.800 0.091 0.000 1.019 102 D HN 0.348 nan 8.370 nan 0.000 0.516 103 P HA -0.116 nan 4.420 nan 0.000 0.220 103 P C 1.570 178.886 177.300 0.026 0.000 1.148 103 P CA 0.359 63.478 63.100 0.031 0.000 0.803 103 P CB 0.532 32.247 31.700 0.026 0.000 0.782 104 V N -1.280 118.663 119.914 0.049 0.000 2.379 104 V HA -0.234 3.899 4.120 0.023 0.000 0.245 104 V C 2.371 178.512 176.094 0.078 0.000 1.044 104 V CA 1.519 63.847 62.300 0.048 0.000 1.036 104 V CB -1.309 30.543 31.823 0.049 0.000 0.664 104 V HN 0.008 nan 8.190 nan 0.000 0.453 105 Y N 1.617 121.900 120.300 -0.030 0.000 2.145 105 Y HA -0.209 4.355 4.550 0.023 0.000 0.286 105 Y C 2.394 178.256 175.900 -0.063 0.000 1.145 105 Y CA 1.424 59.502 58.100 -0.036 0.000 1.148 105 Y CB -0.733 37.709 38.460 -0.030 0.000 0.981 105 Y HN 0.146 nan 8.280 nan 0.000 0.507 106 A N 0.433 123.190 122.820 -0.105 0.000 1.908 106 A HA -0.264 4.069 4.320 0.023 0.000 0.218 106 A C 2.357 179.809 177.584 -0.221 0.000 1.181 106 A CA 2.142 54.039 52.037 -0.234 0.000 0.627 106 A CB -0.840 18.080 19.000 -0.133 0.000 0.818 106 A HN 0.535 nan 8.150 nan 0.000 0.445 107 K N -0.731 119.594 120.400 -0.125 0.000 2.057 107 K HA -0.197 4.136 4.320 0.023 0.000 0.206 107 K C 1.928 178.457 176.600 -0.117 0.000 1.050 107 K CA 1.630 57.856 56.287 -0.101 0.000 0.935 107 K CB -0.212 32.257 32.500 -0.053 0.000 0.715 107 K HN 0.433 nan 8.250 nan 0.000 0.439 108 N N 0.969 119.598 118.700 -0.119 0.000 2.331 108 N HA -0.127 4.627 4.740 0.023 0.000 0.180 108 N C 1.661 177.074 175.510 -0.163 0.000 1.019 108 N CA 0.589 53.578 53.050 -0.102 0.000 0.881 108 N CB -0.027 38.434 38.487 -0.043 0.000 0.972 108 N HN 0.269 nan 8.380 nan 0.000 0.435 109 L N -1.515 119.523 121.223 -0.308 0.000 2.217 109 L HA 0.133 4.486 4.340 0.023 0.000 0.211 109 L C 0.958 177.658 176.870 -0.282 0.000 1.107 109 L CA 1.352 55.958 54.840 -0.391 0.000 0.783 109 L CB -0.087 41.535 42.059 -0.727 0.000 0.919 109 L HN 0.339 nan 8.230 nan 0.000 0.442 110 G N -1.307 107.358 108.800 -0.225 0.000 2.321 110 G HA2 -0.145 3.829 3.960 0.023 0.000 0.174 110 G HA3 -0.145 3.829 3.960 0.023 0.000 0.174 110 G C -0.072 174.749 174.900 -0.132 0.000 1.008 110 G CA -0.073 44.941 45.100 -0.142 0.000 0.739 110 G HN 0.075 nan 8.290 nan 0.000 0.502 111 V N 1.634 121.448 119.914 -0.166 0.000 2.637 111 V HA 0.381 4.514 4.120 0.023 0.000 0.296 111 V C 0.403 176.445 176.094 -0.087 0.000 1.046 111 V CA 0.126 62.347 62.300 -0.131 0.000 1.066 111 V CB 1.666 33.394 31.823 -0.159 0.000 0.968 111 V HN 0.336 nan 8.190 nan 0.000 0.483 112 D N 4.021 124.384 120.400 -0.063 0.000 2.422 112 D HA 0.204 4.858 4.640 0.023 0.000 0.227 112 D C 0.905 177.184 176.300 -0.036 0.000 1.190 112 D CA -0.004 53.971 54.000 -0.043 0.000 0.905 112 D CB 0.732 41.513 40.800 -0.031 0.000 1.034 112 D HN 0.443 nan 8.370 nan 0.000 0.507 113 L N 3.095 124.297 121.223 -0.034 0.000 2.131 113 L HA -0.151 4.203 4.340 0.023 0.000 0.210 113 L C 2.273 179.137 176.870 -0.010 0.000 1.092 113 L CA 0.957 55.784 54.840 -0.022 0.000 0.759 113 L CB -0.152 41.896 42.059 -0.018 0.000 0.903 113 L HN 0.328 nan 8.230 nan 0.000 0.435 114 K N -0.447 119.946 120.400 -0.012 0.000 2.103 114 K HA -0.107 4.227 4.320 0.023 0.000 0.207 114 K C 1.985 178.582 176.600 -0.006 0.000 1.048 114 K CA 1.620 57.902 56.287 -0.008 0.000 0.930 114 K CB -0.113 32.381 32.500 -0.009 0.000 0.716 114 K HN 0.170 nan 8.250 nan 0.000 0.444 115 S N 0.487 116.183 115.700 -0.008 0.000 2.535 115 S HA 0.123 4.607 4.470 0.023 0.000 0.214 115 S C 0.473 175.073 174.600 -0.001 0.000 0.980 115 S CA -0.293 57.904 58.200 -0.006 0.000 0.907 115 S CB 0.184 63.379 63.200 -0.009 0.000 0.790 115 S HN 0.197 nan 8.310 nan 0.000 0.510 116 L N 3.461 124.684 121.223 0.001 0.000 2.462 116 L HA 0.193 4.546 4.340 0.023 0.000 0.272 116 L C -0.580 176.306 176.870 0.026 0.000 1.166 116 L CA 0.042 54.891 54.840 0.014 0.000 0.880 116 L CB 0.388 42.459 42.059 0.019 0.000 1.142 116 L HN 0.204 nan 8.230 nan 0.000 0.473 117 L N 5.696 126.936 121.223 0.029 0.000 2.371 117 L HA 0.355 4.708 4.340 0.023 0.000 0.272 117 L C -0.184 176.715 176.870 0.048 0.000 1.124 117 L CA -0.278 54.576 54.840 0.024 0.000 0.816 117 L CB 1.317 43.382 42.059 0.010 0.000 1.129 117 L HN 0.505 nan 8.230 nan 0.000 0.448 118 I N 1.810 122.394 120.570 0.023 0.000 2.582 118 I HA 0.544 4.727 4.170 0.023 0.000 0.292 118 I C -0.662 175.427 176.117 -0.048 0.000 1.066 118 I CA 0.107 61.414 61.300 0.010 0.000 1.053 118 I CB 2.237 40.258 38.000 0.034 0.000 1.241 118 I HN 0.557 nan 8.210 nan 0.000 0.421 119 S N 5.671 121.309 115.700 -0.104 0.000 2.547 119 S HA 0.595 5.079 4.470 0.023 0.000 0.281 119 S C -1.376 173.133 174.600 -0.151 0.000 1.118 119 S CA -0.483 57.651 58.200 -0.110 0.000 0.947 119 S CB 1.240 64.381 63.200 -0.098 0.000 1.053 119 S HN 0.658 nan 8.310 nan 0.000 0.482 120 Q N 3.710 123.442 119.800 -0.114 0.000 2.798 120 Q HA 0.346 4.699 4.340 0.023 0.000 0.250 120 Q C -2.488 173.480 176.000 -0.053 0.000 1.006 120 Q CA -1.707 54.048 55.803 -0.080 0.000 0.759 120 Q CB 1.293 29.968 28.738 -0.106 0.000 1.201 120 Q HN 0.483 nan 8.270 nan 0.000 0.486 121 P HA 0.067 nan 4.420 nan 0.000 0.274 121 P C 0.013 177.250 177.300 -0.105 0.000 1.237 121 P CA -0.296 62.735 63.100 -0.115 0.000 0.793 121 P CB 0.970 32.588 31.700 -0.137 0.000 0.977 122 D N -0.608 119.672 120.400 -0.201 0.000 2.224 122 D HA -0.042 4.612 4.640 0.023 0.000 0.205 122 D C 0.718 176.987 176.300 -0.051 0.000 0.965 122 D CA 1.468 55.390 54.000 -0.131 0.000 0.852 122 D CB -0.010 40.712 40.800 -0.130 0.000 0.947 122 D HN 0.631 nan 8.370 nan 0.000 0.494 123 H N -4.647 114.426 119.070 0.006 0.000 2.950 123 H HA 0.294 4.863 4.556 0.022 0.000 0.307 123 H C 0.963 176.295 175.328 0.006 0.000 1.403 123 H CA -0.274 55.777 56.048 0.004 0.000 1.145 123 H CB 0.682 30.447 29.762 0.005 0.000 1.844 123 H HN -0.132 nan 8.280 nan 0.000 0.515 124 G N 0.467 109.378 108.800 0.186 0.000 2.446 124 G HA2 -0.290 3.684 3.960 0.023 0.000 0.217 124 G HA3 -0.290 3.684 3.960 0.023 0.000 0.217 124 G C 1.251 176.226 174.900 0.126 0.000 1.168 124 G CA 1.229 46.398 45.100 0.114 0.000 0.771 124 G HN 0.767 nan 8.290 nan 0.000 0.551 125 E N 0.630 120.950 120.200 0.201 0.000 2.077 125 E HA -0.262 4.101 4.350 0.023 0.000 0.193 125 E C 2.291 178.969 176.600 0.130 0.000 0.989 125 E CA 1.423 57.919 56.400 0.160 0.000 0.800 125 E CB -0.748 29.038 29.700 0.144 0.000 0.746 125 E HN 0.652 nan 8.360 nan 0.000 0.452 126 Q N 1.097 120.978 119.800 0.135 0.000 2.050 126 Q HA -0.143 4.211 4.340 0.023 0.000 0.202 126 Q C 2.287 178.251 176.000 -0.061 0.000 0.980 126 Q CA 1.759 57.527 55.803 -0.058 0.000 0.840 126 Q CB -0.205 28.290 28.738 -0.405 0.000 0.898 126 Q HN 0.341 nan 8.270 nan 0.000 0.424 127 A N 0.889 123.673 122.820 -0.060 0.000 1.892 127 A HA -0.194 4.139 4.320 0.023 0.000 0.218 127 A C 2.043 179.625 177.584 -0.004 0.000 1.188 127 A CA 1.534 53.546 52.037 -0.042 0.000 0.631 127 A CB -0.766 18.219 19.000 -0.024 0.000 0.822 127 A HN 0.472 nan 8.150 nan 0.000 0.447 128 L N -1.254 119.991 121.223 0.037 0.000 2.179 128 L HA -0.119 4.234 4.340 0.023 0.000 0.208 128 L C 2.506 179.396 176.870 0.033 0.000 1.096 128 L CA 1.178 56.056 54.840 0.062 0.000 0.779 128 L CB -0.491 41.620 42.059 0.087 0.000 0.922 128 L HN 0.461 nan 8.230 nan 0.000 0.443 129 E N 0.473 120.686 120.200 0.022 0.000 2.072 129 E HA -0.181 4.183 4.350 0.023 0.000 0.191 129 E C 2.284 178.882 176.600 -0.004 0.000 0.985 129 E CA 1.019 57.425 56.400 0.011 0.000 0.801 129 E CB -0.008 29.701 29.700 0.016 0.000 0.750 129 E HN 0.437 nan 8.360 nan 0.000 0.452 130 I N 0.565 121.124 120.570 -0.018 0.000 2.226 130 I HA -0.274 3.909 4.170 0.023 0.000 0.245 130 I C 2.280 178.379 176.117 -0.030 0.000 1.100 130 I CA 0.801 62.083 61.300 -0.030 0.000 1.374 130 I CB -0.200 37.771 38.000 -0.049 0.000 1.057 130 I HN 0.006 nan 8.210 nan 0.000 0.413 131 V N 0.777 120.673 119.914 -0.030 0.000 2.287 131 V HA -0.352 3.782 4.120 0.023 0.000 0.248 131 V C 2.196 178.279 176.094 -0.019 0.000 1.053 131 V CA 2.423 64.700 62.300 -0.038 0.000 1.027 131 V CB -0.684 31.113 31.823 -0.043 0.000 0.646 131 V HN 0.476 nan 8.190 nan 0.000 0.447 132 D N -0.111 120.287 120.400 -0.003 0.000 2.117 132 D HA -0.187 4.467 4.640 0.023 0.000 0.197 132 D C 2.197 178.494 176.300 -0.006 0.000 0.987 132 D CA 1.495 55.494 54.000 -0.002 0.000 0.829 132 D CB -0.084 40.717 40.800 0.002 0.000 0.961 132 D HN 0.548 nan 8.370 nan 0.000 0.460 133 E N -0.340 119.855 120.200 -0.009 0.000 2.110 133 E HA -0.138 4.226 4.350 0.023 0.000 0.193 133 E C 2.358 178.951 176.600 -0.011 0.000 0.988 133 E CA 0.451 56.846 56.400 -0.009 0.000 0.804 133 E CB -0.048 29.646 29.700 -0.010 0.000 0.745 133 E HN 0.393 nan 8.360 nan 0.000 0.458 134 L N 0.501 121.714 121.223 -0.017 0.000 2.056 134 L HA -0.174 4.180 4.340 0.023 0.000 0.207 134 L C 2.502 179.363 176.870 -0.015 0.000 1.078 134 L CA 0.702 55.531 54.840 -0.018 0.000 0.749 134 L CB -0.331 41.712 42.059 -0.027 0.000 0.901 134 L HN 0.038 nan 8.230 nan 0.000 0.433 135 V N -0.127 119.778 119.914 -0.015 0.000 2.255 135 V HA -0.305 3.829 4.120 0.023 0.000 0.247 135 V C 2.551 178.642 176.094 -0.004 0.000 1.051 135 V CA 1.798 64.093 62.300 -0.009 0.000 1.018 135 V CB -0.625 31.195 31.823 -0.005 0.000 0.641 135 V HN 0.422 nan 8.190 nan 0.000 0.445 136 R N 0.591 121.088 120.500 -0.004 0.000 2.193 136 R HA -0.123 4.231 4.340 0.023 0.000 0.229 136 R C 2.468 178.767 176.300 -0.001 0.000 1.110 136 R CA 1.475 57.574 56.100 -0.001 0.000 0.988 136 R CB -0.458 29.841 30.300 -0.002 0.000 0.871 136 R HN 0.725 nan 8.270 nan 0.000 0.458 137 S N -0.740 114.957 115.700 -0.003 0.000 2.453 137 S HA -0.018 4.465 4.470 0.023 0.000 0.231 137 S C 1.646 176.245 174.600 -0.002 0.000 1.005 137 S CA 0.876 59.074 58.200 -0.003 0.000 0.949 137 S CB 0.124 63.320 63.200 -0.006 0.000 0.774 137 S HN 0.497 nan 8.310 nan 0.000 0.510 138 G N 0.016 108.815 108.800 -0.001 0.000 2.184 138 G HA2 -0.276 3.698 3.960 0.023 0.000 0.264 138 G HA3 -0.276 3.698 3.960 0.023 0.000 0.264 138 G C 0.628 175.529 174.900 0.001 0.000 0.975 138 G CA 0.372 45.473 45.100 0.001 0.000 0.642 138 G HN 0.941 nan 8.290 nan 0.000 0.536 139 V N -0.204 119.709 119.914 -0.001 0.000 3.621 139 V HA 0.364 4.497 4.120 0.023 0.000 0.285 139 V C 0.923 177.016 176.094 -0.002 0.000 1.346 139 V CA 0.662 62.961 62.300 -0.002 0.000 1.104 139 V CB 1.097 32.918 31.823 -0.003 0.000 0.913 139 V HN 0.260 nan 8.190 nan 0.000 0.432 140 V N 0.595 120.507 119.914 -0.004 0.000 2.495 140 V HA 0.376 4.509 4.120 0.023 0.000 0.298 140 V C 0.480 176.572 176.094 -0.004 0.000 1.031 140 V CA -0.406 61.891 62.300 -0.006 0.000 0.871 140 V CB 2.005 33.822 31.823 -0.011 0.000 0.988 140 V HN 0.268 nan 8.190 nan 0.000 0.432 141 D N 2.899 123.298 120.400 -0.002 0.000 2.216 141 D HA 0.157 4.810 4.640 0.023 0.000 0.208 141 D C 0.146 176.444 176.300 -0.003 0.000 0.960 141 D CA 0.993 54.995 54.000 0.003 0.000 0.861 141 D CB 1.256 42.062 40.800 0.009 0.000 0.985 141 D HN 0.298 nan 8.370 nan 0.000 0.493 142 L N 0.721 121.936 121.223 -0.014 0.000 2.526 142 L HA 0.397 4.751 4.340 0.023 0.000 0.263 142 L C -1.876 174.966 176.870 -0.046 0.000 0.943 142 L CA -0.440 54.381 54.840 -0.033 0.000 0.859 142 L CB 2.431 44.474 42.059 -0.026 0.000 1.313 142 L HN -0.253 nan 8.230 nan 0.000 0.406 143 I N 5.102 125.625 120.570 -0.078 0.000 2.466 143 I HA 0.480 4.664 4.170 0.023 0.000 0.289 143 I C -0.862 175.177 176.117 -0.131 0.000 1.026 143 I CA -0.950 60.297 61.300 -0.088 0.000 1.078 143 I CB 2.145 40.076 38.000 -0.116 0.000 1.249 143 I HN 0.209 nan 8.210 nan 0.000 0.429 144 V N 6.899 126.780 119.914 -0.055 0.000 2.398 144 V HA 0.360 4.494 4.120 0.023 0.000 0.286 144 V C -0.103 175.989 176.094 -0.005 0.000 1.026 144 V CA -0.658 61.621 62.300 -0.036 0.000 0.868 144 V CB 1.974 33.831 31.823 0.058 0.000 0.982 144 V HN 0.398 nan 8.190 nan 0.000 0.443 145 V N 3.991 123.804 119.914 -0.169 0.000 2.334 145 V HA 0.422 4.555 4.120 0.023 0.000 0.281 145 V C -0.558 175.543 176.094 0.011 0.000 1.016 145 V CA -0.363 61.834 62.300 -0.170 0.000 0.832 145 V CB 1.496 33.037 31.823 -0.470 0.000 0.999 145 V HN 0.968 nan 8.190 nan 0.000 0.439 146 D N 3.967 124.403 120.400 0.060 0.000 2.420 146 D HA 0.617 5.270 4.640 0.023 0.000 0.255 146 D C -0.244 176.075 176.300 0.032 0.000 1.185 146 D CA 0.025 54.103 54.000 0.129 0.000 0.904 146 D CB 1.428 42.439 40.800 0.352 0.000 1.102 146 D HN 0.658 nan 8.370 nan 0.000 0.534 147 S N 0.991 116.716 115.700 0.040 0.000 2.705 147 S HA 0.378 4.862 4.470 0.023 0.000 0.280 147 S C 0.708 175.371 174.600 0.104 0.000 1.174 147 S CA -0.613 57.644 58.200 0.095 0.000 0.823 147 S CB 0.924 64.177 63.200 0.089 0.000 1.162 147 S HN 0.010 nan 8.310 nan 0.000 0.487 148 V N 1.553 121.549 119.914 0.136 0.000 2.223 148 V HA -0.122 4.011 4.120 0.023 0.000 0.244 148 V C 3.141 179.269 176.094 0.057 0.000 1.045 148 V CA 2.756 65.122 62.300 0.111 0.000 1.000 148 V CB -1.705 30.166 31.823 0.081 0.000 0.635 148 V HN 1.048 nan 8.190 nan 0.000 0.445 149 A N 0.084 122.929 122.820 0.042 0.000 1.903 149 A HA -0.273 4.060 4.320 0.023 0.000 0.219 149 A C 2.325 179.919 177.584 0.017 0.000 1.191 149 A CA 2.624 54.675 52.037 0.024 0.000 0.638 149 A CB -0.974 18.040 19.000 0.023 0.000 0.823 149 A HN 0.701 nan 8.150 nan 0.000 0.451 150 A N -0.894 121.934 122.820 0.013 0.000 2.172 150 A HA 0.212 4.545 4.320 0.023 0.000 0.216 150 A C 1.130 178.714 177.584 -0.000 0.000 1.154 150 A CA 0.435 52.465 52.037 -0.011 0.000 0.701 150 A CB -0.538 18.437 19.000 -0.042 0.000 0.789 150 A HN 0.455 nan 8.150 nan 0.000 0.465 151 L N 1.835 123.072 121.223 0.024 0.000 2.382 151 L HA 0.121 4.474 4.340 0.023 0.000 0.259 151 L C -0.729 176.165 176.870 0.041 0.000 1.291 151 L CA -0.476 54.388 54.840 0.039 0.000 1.176 151 L CB -0.084 42.012 42.059 0.062 0.000 1.373 151 L HN 0.018 nan 8.230 nan 0.000 0.426 152 V N 3.438 123.377 119.914 0.041 0.000 2.465 152 V HA 0.273 4.406 4.120 0.023 0.000 0.279 152 V C -1.886 174.245 176.094 0.061 0.000 1.045 152 V CA -1.879 60.445 62.300 0.041 0.000 0.938 152 V CB 1.170 33.011 31.823 0.029 0.000 0.986 152 V HN 0.406 nan 8.190 nan 0.000 0.467 153 P HA 0.117 nan 4.420 nan 0.000 0.267 153 P C 0.742 178.027 177.300 -0.024 0.000 1.200 153 P CA -0.061 63.046 63.100 0.012 0.000 0.772 153 P CB 0.652 32.349 31.700 -0.006 0.000 0.855 154 R N 3.659 124.076 120.500 -0.138 0.000 2.122 154 R HA -0.276 4.078 4.340 0.023 0.000 0.236 154 R C 1.977 178.201 176.300 -0.126 0.000 1.129 154 R CA 2.606 58.542 56.100 -0.273 0.000 0.925 154 R CB -1.150 28.802 30.300 -0.580 0.000 0.850 154 R HN 0.536 nan 8.270 nan 0.000 0.431 155 A N 0.627 123.385 122.820 -0.103 0.000 1.917 155 A HA -0.287 4.046 4.320 0.023 0.000 0.219 155 A C 2.110 179.673 177.584 -0.035 0.000 1.182 155 A CA 1.987 53.988 52.037 -0.060 0.000 0.633 155 A CB -0.824 18.148 19.000 -0.048 0.000 0.819 155 A HN 0.717 nan 8.150 nan 0.000 0.448 156 E N -0.326 119.858 120.200 -0.026 0.000 2.077 156 E HA -0.181 4.183 4.350 0.023 0.000 0.193 156 E C 1.885 178.483 176.600 -0.005 0.000 0.989 156 E CA 1.308 57.701 56.400 -0.011 0.000 0.800 156 E CB -0.235 29.463 29.700 -0.003 0.000 0.746 156 E HN 0.681 nan 8.360 nan 0.000 0.452 157 I N 1.061 121.629 120.570 -0.003 0.000 2.179 157 I HA -0.238 3.946 4.170 0.023 0.000 0.242 157 I C 1.927 178.047 176.117 0.004 0.000 1.088 157 I CA 1.390 62.696 61.300 0.010 0.000 1.357 157 I CB -0.195 37.823 38.000 0.030 0.000 1.051 157 I HN 0.133 nan 8.210 nan 0.000 0.409 158 E N 0.650 120.845 120.200 -0.008 0.000 2.516 158 E HA -0.014 4.349 4.350 0.023 0.000 0.199 158 E C 1.341 177.936 176.600 -0.007 0.000 1.069 158 E CA 0.552 56.947 56.400 -0.009 0.000 0.876 158 E CB -0.055 29.633 29.700 -0.021 0.000 0.843 158 E HN 0.630 nan 8.360 nan 0.000 0.530 159 G N 1.149 109.945 108.800 -0.007 0.000 2.143 159 G HA2 -0.338 3.635 3.960 0.023 0.000 0.248 159 G HA3 -0.338 3.635 3.960 0.023 0.000 0.248 159 G C 0.363 175.259 174.900 -0.006 0.000 0.991 159 G CA 0.131 45.228 45.100 -0.004 0.000 0.689 159 G HN 0.419 nan 8.290 nan 0.000 0.522 160 A N 0.663 123.476 122.820 -0.011 0.000 3.015 160 A HA 0.677 5.010 4.320 0.023 0.000 0.293 160 A C 0.784 178.362 177.584 -0.011 0.000 1.572 160 A CA 0.487 52.517 52.037 -0.012 0.000 1.274 160 A CB -0.691 18.300 19.000 -0.016 0.000 1.156 160 A HN 1.341 nan 8.150 nan 0.000 0.562 161 M N 0.616 120.212 119.600 -0.007 0.000 2.693 161 M HA 0.641 5.135 4.480 0.023 0.000 0.224 161 M C -0.020 176.278 176.300 -0.004 0.000 1.149 161 M CA -0.034 55.263 55.300 -0.006 0.000 0.622 161 M CB 0.474 33.072 32.600 -0.005 0.000 1.443 161 M HN 0.528 nan 8.290 nan 0.000 0.431 162 G N 0.224 109.021 108.800 -0.004 0.000 2.512 162 G HA2 0.114 4.088 3.960 0.023 0.000 0.181 162 G HA3 0.114 4.088 3.960 0.023 0.000 0.181 162 G C -1.889 173.008 174.900 -0.006 0.000 1.173 162 G CA -0.516 44.581 45.100 -0.006 0.000 0.988 162 G HN 0.378 nan 8.290 nan 0.000 0.485 163 D N -0.484 119.912 120.400 -0.007 0.000 2.380 163 D HA 0.437 5.091 4.640 0.023 0.000 0.254 163 D C 2.202 178.499 176.300 -0.005 0.000 1.288 163 D CA -0.313 53.683 54.000 -0.006 0.000 1.008 163 D CB 0.568 41.364 40.800 -0.007 0.000 1.099 163 D HN 0.279 nan 8.370 nan 0.000 0.537 164 M N -0.607 118.990 119.600 -0.004 0.000 2.108 164 M HA -0.195 4.299 4.480 0.023 0.000 0.257 164 M C 0.787 177.085 176.300 -0.003 0.000 1.071 164 M CA 1.399 56.697 55.300 -0.003 0.000 1.093 164 M CB -0.248 32.350 32.600 -0.003 0.000 1.345 164 M HN 0.343 nan 8.290 nan 0.000 0.403 165 Q N 1.306 121.103 119.800 -0.004 0.000 2.377 165 Q HA 0.118 4.472 4.340 0.023 0.000 0.249 165 Q C 0.499 176.496 176.000 -0.005 0.000 1.005 165 Q CA -0.006 55.794 55.803 -0.004 0.000 0.912 165 Q CB 1.458 30.194 28.738 -0.004 0.000 1.223 165 Q HN 0.251 nan 8.270 nan 0.000 0.459 166 V N 3.418 123.330 119.914 -0.003 0.000 2.725 166 V HA 0.197 4.331 4.120 0.023 0.000 0.247 166 V C 1.081 177.173 176.094 -0.003 0.000 1.058 166 V CA 1.780 64.078 62.300 -0.003 0.000 1.080 166 V CB 0.050 31.872 31.823 -0.002 0.000 0.713 166 V HN 0.801 nan 8.190 nan 0.000 0.465 167 G N -0.315 108.484 108.800 -0.002 0.000 3.820 167 G HA2 0.186 4.160 3.960 0.023 0.000 0.293 167 G HA3 0.186 4.160 3.960 0.023 0.000 0.293 167 G C 0.901 175.801 174.900 0.000 0.000 1.152 167 G CA 0.314 45.413 45.100 -0.001 0.000 0.921 167 G HN 0.494 nan 8.290 nan 0.000 0.544 168 L N -0.605 120.617 121.223 -0.002 0.000 2.044 168 L HA 0.004 4.358 4.340 0.023 0.000 0.205 168 L C 2.789 179.660 176.870 0.001 0.000 1.075 168 L CA 1.396 56.235 54.840 -0.001 0.000 0.747 168 L CB 0.055 42.111 42.059 -0.005 0.000 0.903 168 L HN 0.246 nan 8.230 nan 0.000 0.435 169 Q N -0.001 119.798 119.800 -0.001 0.000 2.112 169 Q HA -0.242 4.112 4.340 0.023 0.000 0.206 169 Q C 2.272 178.277 176.000 0.008 0.000 0.987 169 Q CA 2.251 58.056 55.803 0.002 0.000 0.858 169 Q CB -0.514 28.223 28.738 -0.001 0.000 0.905 169 Q HN 0.700 nan 8.270 nan 0.000 0.420 170 A N 0.867 123.691 122.820 0.007 0.000 1.909 170 A HA -0.355 3.978 4.320 0.023 0.000 0.221 170 A C 1.991 179.584 177.584 0.016 0.000 1.223 170 A CA 2.209 54.252 52.037 0.010 0.000 0.658 170 A CB -0.648 18.356 19.000 0.007 0.000 0.831 170 A HN 0.340 nan 8.150 nan 0.000 0.462 171 R N -0.988 119.521 120.500 0.014 0.000 2.075 171 R HA 0.027 4.380 4.340 0.023 0.000 0.232 171 R C 2.198 178.511 176.300 0.020 0.000 1.126 171 R CA 1.257 57.368 56.100 0.018 0.000 0.963 171 R CB -0.461 29.847 30.300 0.013 0.000 0.858 171 R HN 0.537 nan 8.270 nan 0.000 0.435 172 L N 0.160 121.392 121.223 0.015 0.000 2.046 172 L HA -0.218 4.135 4.340 0.023 0.000 0.208 172 L C 2.482 179.365 176.870 0.021 0.000 1.077 172 L CA 1.127 55.977 54.840 0.016 0.000 0.747 172 L CB -0.277 41.789 42.059 0.012 0.000 0.896 172 L HN 0.247 nan 8.230 nan 0.000 0.432 173 M N -0.935 118.679 119.600 0.022 0.000 2.077 173 M HA -0.160 4.333 4.480 0.023 0.000 0.261 173 M C 2.507 178.819 176.300 0.021 0.000 1.070 173 M CA 1.555 56.870 55.300 0.024 0.000 1.125 173 M CB -1.368 31.245 32.600 0.021 0.000 1.339 173 M HN 0.103 nan 8.290 nan 0.000 0.409 174 S N 0.323 116.043 115.700 0.034 0.000 2.402 174 S HA -0.229 4.255 4.470 0.023 0.000 0.233 174 S C 1.933 176.567 174.600 0.057 0.000 1.030 174 S CA 1.468 59.709 58.200 0.068 0.000 1.003 174 S CB -0.332 62.918 63.200 0.083 0.000 0.813 174 S HN 0.497 nan 8.310 nan 0.000 0.477 175 Q N 0.388 120.208 119.800 0.033 0.000 2.049 175 Q HA -0.017 4.336 4.340 0.023 0.000 0.198 175 Q C 2.349 178.344 176.000 -0.009 0.000 0.971 175 Q CA 1.165 56.979 55.803 0.019 0.000 0.833 175 Q CB -0.300 28.450 28.738 0.019 0.000 0.896 175 Q HN 0.572 nan 8.270 nan 0.000 0.434 176 A N 0.522 123.341 122.820 -0.002 0.000 1.902 176 A HA -0.189 4.144 4.320 0.023 0.000 0.217 176 A C 1.946 179.507 177.584 -0.039 0.000 1.181 176 A CA 1.152 53.187 52.037 -0.005 0.000 0.623 176 A CB -0.678 18.335 19.000 0.022 0.000 0.818 176 A HN 0.435 nan 8.150 nan 0.000 0.443 177 L N -0.176 121.006 121.223 -0.068 0.000 2.046 177 L HA -0.122 4.231 4.340 0.023 0.000 0.208 177 L C 2.529 179.165 176.870 -0.388 0.000 1.077 177 L CA 2.276 57.011 54.840 -0.174 0.000 0.747 177 L CB -0.621 41.338 42.059 -0.166 0.000 0.896 177 L HN 0.514 nan 8.230 nan 0.000 0.432 178 R N -0.436 119.850 120.500 -0.357 0.000 2.091 178 R HA -0.194 4.159 4.340 0.023 0.000 0.238 178 R C 2.248 178.413 176.300 -0.224 0.000 1.136 178 R CA 1.658 57.518 56.100 -0.400 0.000 0.959 178 R CB -0.118 30.138 30.300 -0.075 0.000 0.856 178 R HN 0.346 nan 8.270 nan 0.000 0.437 179 K N 0.296 120.626 120.400 -0.118 0.000 2.020 179 K HA -0.182 4.152 4.320 0.023 0.000 0.212 179 K C 2.191 178.748 176.600 -0.071 0.000 1.050 179 K CA 2.003 58.251 56.287 -0.066 0.000 0.929 179 K CB -0.343 32.138 32.500 -0.032 0.000 0.714 179 K HN 0.254 nan 8.250 nan 0.000 0.443 180 I N 1.260 121.784 120.570 -0.077 0.000 2.163 180 I HA -0.317 3.866 4.170 0.023 0.000 0.243 180 I C 2.622 178.702 176.117 -0.063 0.000 1.085 180 I CA 1.276 62.554 61.300 -0.038 0.000 1.347 180 I CB -0.476 37.543 38.000 0.032 0.000 1.044 180 I HN 0.186 nan 8.210 nan 0.000 0.408 181 A N 0.975 123.691 122.820 -0.174 0.000 1.883 181 A HA -0.186 4.147 4.320 0.023 0.000 0.217 181 A C 2.465 180.020 177.584 -0.049 0.000 1.186 181 A CA 2.098 54.049 52.037 -0.143 0.000 0.624 181 A CB -1.606 17.183 19.000 -0.351 0.000 0.822 181 A HN 0.477 nan 8.150 nan 0.000 0.444 182 G N -0.630 108.134 108.800 -0.059 0.000 2.529 182 G HA2 -0.244 3.729 3.960 0.023 0.000 0.219 182 G HA3 -0.244 3.729 3.960 0.023 0.000 0.219 182 G C 1.835 176.734 174.900 -0.002 0.000 1.177 182 G CA 1.520 46.612 45.100 -0.013 0.000 0.773 182 G HN 0.528 nan 8.290 nan 0.000 0.573 183 S N 0.035 115.730 115.700 -0.008 0.000 2.406 183 S HA -0.096 4.387 4.470 0.023 0.000 0.228 183 S C 2.613 177.219 174.600 0.009 0.000 1.020 183 S CA 1.322 59.523 58.200 0.001 0.000 0.965 183 S CB -0.196 63.003 63.200 -0.002 0.000 0.798 183 S HN 0.561 nan 8.310 nan 0.000 0.488 184 V N 1.468 121.390 119.914 0.014 0.000 2.548 184 V HA -0.081 4.052 4.120 0.023 0.000 0.249 184 V C 1.667 177.780 176.094 0.031 0.000 1.055 184 V CA 1.551 63.866 62.300 0.025 0.000 1.065 184 V CB -0.914 30.932 31.823 0.038 0.000 0.681 184 V HN 0.247 nan 8.190 nan 0.000 0.462 185 N N 1.575 120.295 118.700 0.033 0.000 2.272 185 N HA -0.133 4.621 4.740 0.023 0.000 0.185 185 N C 1.456 176.984 175.510 0.030 0.000 1.014 185 N CA 1.683 54.755 53.050 0.037 0.000 0.870 185 N CB -0.401 38.111 38.487 0.042 0.000 0.975 185 N HN 0.567 nan 8.380 nan 0.000 0.433 186 K N -0.010 120.404 120.400 0.023 0.000 2.387 186 K HA 0.157 4.491 4.320 0.023 0.000 0.198 186 K C 0.297 176.907 176.600 0.017 0.000 1.022 186 K CA -0.259 56.040 56.287 0.019 0.000 1.128 186 K CB 0.529 33.038 32.500 0.015 0.000 0.853 186 K HN 0.141 nan 8.250 nan 0.000 0.523 187 S N -0.304 115.408 115.700 0.019 0.000 2.689 187 S HA 0.290 4.774 4.470 0.023 0.000 0.306 187 S C 0.531 175.143 174.600 0.020 0.000 1.104 187 S CA -0.986 57.224 58.200 0.016 0.000 0.973 187 S CB 1.524 64.732 63.200 0.013 0.000 1.121 187 S HN 0.213 nan 8.310 nan 0.000 0.523 188 K N -0.028 120.383 120.400 0.017 0.000 2.458 188 K HA 0.432 4.765 4.320 0.023 0.000 0.194 188 K C 0.553 177.166 176.600 0.021 0.000 1.024 188 K CA -0.042 56.258 56.287 0.020 0.000 1.108 188 K CB -0.116 32.394 32.500 0.017 0.000 0.846 188 K HN 0.602 nan 8.250 nan 0.000 0.518 189 A N 1.219 124.049 122.820 0.017 0.000 2.340 189 A HA 0.423 4.757 4.320 0.023 0.000 0.268 189 A C -0.279 177.315 177.584 0.017 0.000 1.100 189 A CA -0.647 51.396 52.037 0.010 0.000 0.803 189 A CB 0.839 19.839 19.000 -0.001 0.000 1.043 189 A HN 0.099 nan 8.150 nan 0.000 0.488 190 V N 2.666 122.585 119.914 0.008 0.000 2.427 190 V HA 0.388 4.521 4.120 0.023 0.000 0.286 190 V C -0.255 175.810 176.094 -0.049 0.000 1.034 190 V CA -0.364 61.935 62.300 -0.000 0.000 0.893 190 V CB 1.414 33.240 31.823 0.005 0.000 0.982 190 V HN 0.594 nan 8.190 nan 0.000 0.452 191 V N 6.717 126.607 119.914 -0.041 0.000 2.378 191 V HA 0.498 4.631 4.120 0.023 0.000 0.288 191 V C -0.204 175.822 176.094 -0.113 0.000 1.016 191 V CA -0.345 61.892 62.300 -0.105 0.000 0.840 191 V CB 1.566 33.354 31.823 -0.058 0.000 0.994 191 V HN 0.665 nan 8.190 nan 0.000 0.431 192 I N 5.197 125.632 120.570 -0.225 0.000 2.354 192 I HA 0.483 4.667 4.170 0.023 0.000 0.292 192 I C -0.867 175.114 176.117 -0.227 0.000 0.989 192 I CA -0.247 60.952 61.300 -0.169 0.000 1.188 192 I CB 1.504 39.354 38.000 -0.251 0.000 1.342 192 I HN 0.415 nan 8.210 nan 0.000 0.457 193 F N 3.588 123.535 119.950 -0.005 0.000 2.427 193 F HA 0.363 4.904 4.527 0.023 0.000 0.346 193 F C 0.845 176.673 175.800 0.047 0.000 1.120 193 F CA -0.685 57.331 58.000 0.027 0.000 1.033 193 F CB 1.898 40.916 39.000 0.031 0.000 1.126 193 F HN 0.362 nan 8.300 nan 0.000 0.462 194 T N 0.743 115.417 114.554 0.201 0.000 2.907 194 T HA 0.472 4.835 4.350 0.023 0.000 0.284 194 T C -0.634 174.179 174.700 0.188 0.000 1.004 194 T CA -0.638 61.567 62.100 0.174 0.000 1.063 194 T CB 1.593 70.540 68.868 0.131 0.000 0.992 194 T HN 0.748 nan 8.240 nan 0.000 0.483 195 N N 0.954 119.768 118.700 0.189 0.000 2.494 195 N HA 0.365 5.119 4.740 0.023 0.000 0.270 195 N C -1.567 174.042 175.510 0.165 0.000 1.285 195 N CA -0.645 52.499 53.050 0.157 0.000 0.812 195 N CB 2.263 40.829 38.487 0.132 0.000 1.557 195 N HN 0.651 nan 8.380 nan 0.000 0.487 196 Q N 0.969 120.835 119.800 0.110 0.000 2.241 196 Q HA 0.554 4.907 4.340 0.023 0.000 0.262 196 Q C -0.112 175.945 176.000 0.095 0.000 1.014 196 Q CA -0.340 55.525 55.803 0.103 0.000 0.885 196 Q CB 1.714 30.492 28.738 0.067 0.000 1.311 196 Q HN 0.594 nan 8.270 nan 0.000 0.461 197 I N 0.536 121.167 120.570 0.101 0.000 4.147 197 I HA 0.292 4.476 4.170 0.023 0.000 0.329 197 I C -0.113 176.035 176.117 0.052 0.000 1.424 197 I CA -0.095 61.252 61.300 0.078 0.000 1.127 197 I CB 0.437 38.511 38.000 0.122 0.000 1.128 197 I HN 0.205 nan 8.210 nan 0.000 0.417 198 R N 1.305 121.837 120.500 0.052 0.000 2.637 198 R HA 0.523 4.877 4.340 0.023 0.000 0.291 198 R C -0.126 176.198 176.300 0.041 0.000 0.963 198 R CA -1.052 55.076 56.100 0.046 0.000 0.901 198 R CB 1.815 32.143 30.300 0.047 0.000 1.160 198 R HN 0.087 nan 8.270 nan 0.000 0.457 199 M N 1.186 120.814 119.600 0.047 0.000 2.297 199 M HA -0.217 4.277 4.480 0.023 0.000 0.200 199 M C 0.163 176.487 176.300 0.040 0.000 0.414 199 M CA 0.740 56.067 55.300 0.045 0.000 0.449 199 M CB -0.851 31.770 32.600 0.035 0.000 1.436 199 M HN 0.429 nan 8.290 nan 0.000 0.912 200 K N 2.149 122.574 120.400 0.041 0.000 2.518 200 K HA 0.249 4.583 4.320 0.023 0.000 0.276 200 K C -0.210 176.409 176.600 0.031 0.000 0.974 200 K CA 0.291 56.596 56.287 0.030 0.000 0.986 200 K CB 0.234 32.748 32.500 0.022 0.000 0.901 200 K HN 0.675 nan 8.250 nan 0.000 0.497 201 I N -0.202 120.381 120.570 0.021 0.000 2.707 201 I HA 0.448 4.631 4.170 0.023 0.000 0.309 201 I C 1.274 177.402 176.117 0.017 0.000 1.001 201 I CA -0.926 60.385 61.300 0.018 0.000 1.129 201 I CB 1.631 39.638 38.000 0.011 0.000 1.308 201 I HN 0.564 nan 8.210 nan 0.000 0.466 202 G N 3.210 112.020 108.800 0.016 0.000 2.394 202 G HA2 0.121 4.094 3.960 0.023 0.000 0.215 202 G HA3 0.121 4.094 3.960 0.023 0.000 0.215 202 G C 0.527 175.440 174.900 0.022 0.000 1.165 202 G CA 0.648 45.757 45.100 0.016 0.000 0.784 202 G HN 0.483 nan 8.290 nan 0.000 0.535 203 V N -0.675 119.255 119.914 0.027 0.000 2.588 203 V HA 0.611 4.745 4.120 0.023 0.000 0.304 203 V C 0.428 176.554 176.094 0.053 0.000 1.042 203 V CA -0.493 61.827 62.300 0.032 0.000 0.877 203 V CB 1.244 33.081 31.823 0.023 0.000 0.996 203 V HN 0.539 nan 8.190 nan 0.000 0.425 204 M N 3.231 122.867 119.600 0.059 0.000 7.319 204 M HA -0.275 4.218 4.480 0.023 0.000 0.311 204 M C -0.392 176.030 176.300 0.204 0.000 0.480 204 M CA 1.559 56.915 55.300 0.094 0.000 1.311 204 M CB -0.765 31.871 32.600 0.060 0.000 0.421 204 M HN 0.594 nan 8.290 nan 0.000 0.799 205 F N 0.385 120.336 119.950 0.001 0.000 2.440 205 F HA 0.445 4.972 4.527 -0.000 0.000 0.323 205 F C 1.127 176.927 175.800 0.000 0.000 1.192 205 F CA -0.224 57.777 58.000 0.001 0.000 1.252 205 F CB 0.887 39.887 39.000 0.001 0.000 1.214 205 F HN 0.449 nan 8.300 nan 0.000 0.578 206 G N 1.627 110.288 108.800 -0.231 0.000 2.379 206 G HA2 0.414 4.388 3.960 0.023 0.000 0.327 206 G HA3 0.414 4.388 3.960 0.023 0.000 0.327 206 G C -0.770 174.020 174.900 -0.183 0.000 1.145 206 G CA -0.465 44.514 45.100 -0.201 0.000 0.905 206 G HN 0.730 nan 8.290 nan 0.000 0.466 207 S N 2.532 118.173 115.700 -0.098 0.000 2.632 207 S HA 0.626 5.109 4.470 0.023 0.000 0.267 207 S C -1.882 172.663 174.600 -0.092 0.000 1.193 207 S CA -0.849 57.303 58.200 -0.080 0.000 1.003 207 S CB 1.010 64.181 63.200 -0.049 0.000 1.073 207 S HN 0.531 nan 8.310 nan 0.000 0.553 208 P HA 0.196 nan 4.420 nan 0.000 0.266 208 P C 0.010 177.251 177.300 -0.099 0.000 1.195 208 P CA -0.018 63.025 63.100 -0.095 0.000 0.768 208 P CB 0.431 32.074 31.700 -0.095 0.000 0.838 209 E N 0.757 120.894 120.200 -0.105 0.000 2.038 209 E HA -0.107 4.257 4.350 0.023 0.000 0.195 209 E C 0.500 177.041 176.600 -0.098 0.000 1.000 209 E CA 1.416 57.767 56.400 -0.083 0.000 0.803 209 E CB -1.460 28.200 29.700 -0.067 0.000 0.750 209 E HN 0.458 nan 8.360 nan 0.000 0.448 210 T N 1.658 116.108 114.554 -0.173 0.000 2.901 210 T HA 0.190 4.554 4.350 0.023 0.000 0.301 210 T C 0.386 175.011 174.700 -0.125 0.000 1.012 210 T CA 0.251 62.243 62.100 -0.181 0.000 1.135 210 T CB 0.879 69.556 68.868 -0.319 0.000 0.936 210 T HN 0.356 nan 8.240 nan 0.000 0.539 211 T N 0.237 114.739 114.554 -0.087 0.000 2.813 211 T HA 0.103 4.467 4.350 0.023 0.000 0.297 211 T C 1.920 176.584 174.700 -0.060 0.000 1.036 211 T CA 0.101 62.166 62.100 -0.059 0.000 1.044 211 T CB 0.942 69.791 68.868 -0.031 0.000 0.993 211 T HN 0.704 nan 8.240 nan 0.000 0.535 212 T N 0.707 115.238 114.554 -0.038 0.000 2.759 212 T HA -0.004 4.360 4.350 0.023 0.000 0.269 212 T C 2.216 176.903 174.700 -0.021 0.000 1.042 212 T CA 1.990 64.075 62.100 -0.026 0.000 1.140 212 T CB -1.307 67.554 68.868 -0.013 0.000 0.864 212 T HN 0.849 nan 8.240 nan 0.000 0.455 213 G N 0.153 108.938 108.800 -0.025 0.000 2.448 213 G HA2 0.046 4.019 3.960 0.023 0.000 0.219 213 G HA3 0.046 4.019 3.960 0.023 0.000 0.219 213 G C 1.705 176.567 174.900 -0.063 0.000 1.127 213 G CA 0.730 45.812 45.100 -0.030 0.000 0.766 213 G HN 0.664 nan 8.290 nan 0.000 0.552 214 G N 0.682 109.432 108.800 -0.083 0.000 2.432 214 G HA2 -0.123 3.850 3.960 0.023 0.000 0.219 214 G HA3 -0.123 3.850 3.960 0.023 0.000 0.219 214 G C 1.679 176.502 174.900 -0.128 0.000 1.135 214 G CA 0.815 45.839 45.100 -0.128 0.000 0.767 214 G HN 0.388 nan 8.290 nan 0.000 0.550 215 L N 1.159 122.339 121.223 -0.072 0.000 1.989 215 L HA 0.022 4.376 4.340 0.023 0.000 0.211 215 L C 3.225 180.120 176.870 0.042 0.000 1.071 215 L CA 2.133 56.955 54.840 -0.030 0.000 0.749 215 L CB -0.512 41.583 42.059 0.059 0.000 0.890 215 L HN 0.244 nan 8.230 nan 0.000 0.431 216 A N -1.058 121.809 122.820 0.078 0.000 1.940 216 A HA -0.231 4.102 4.320 0.023 0.000 0.219 216 A C 2.198 179.874 177.584 0.153 0.000 1.176 216 A CA 1.987 54.111 52.037 0.145 0.000 0.631 216 A CB -0.947 18.238 19.000 0.307 0.000 0.814 216 A HN 0.436 nan 8.150 nan 0.000 0.446 217 L N 0.072 121.303 121.223 0.012 0.000 1.994 217 L HA -0.133 4.221 4.340 0.023 0.000 0.208 217 L C 2.286 179.085 176.870 -0.118 0.000 1.071 217 L CA 2.695 57.483 54.840 -0.087 0.000 0.745 217 L CB -0.821 41.093 42.059 -0.242 0.000 0.892 217 L HN 0.487 nan 8.230 nan 0.000 0.431 218 K N -1.405 118.846 120.400 -0.247 0.000 2.089 218 K HA -0.255 4.078 4.320 0.023 0.000 0.210 218 K C 1.859 178.158 176.600 -0.502 0.000 1.048 218 K CA 2.364 58.385 56.287 -0.443 0.000 0.926 218 K CB -0.296 31.794 32.500 -0.684 0.000 0.714 218 K HN 0.355 nan 8.250 nan 0.000 0.448 219 F N -1.501 118.359 119.950 -0.151 0.000 2.530 219 F HA 0.082 4.622 4.527 0.022 0.000 0.292 219 F C 1.557 177.228 175.800 -0.216 0.000 1.109 219 F CA 0.177 58.050 58.000 -0.211 0.000 1.450 219 F CB -0.195 38.621 39.000 -0.305 0.000 1.114 219 F HN -0.030 nan 8.300 nan 0.000 0.560 220 Y N 0.632 120.989 120.300 0.094 0.000 2.337 220 Y HA 0.249 4.812 4.550 0.022 0.000 0.293 220 Y C 1.718 177.641 175.900 0.038 0.000 1.123 220 Y CA -0.235 57.898 58.100 0.055 0.000 1.201 220 Y CB -0.987 37.481 38.460 0.013 0.000 1.011 220 Y HN -0.119 nan 8.280 nan 0.000 0.545 221 A N -0.066 122.838 122.820 0.141 0.000 2.477 221 A HA 0.156 4.490 4.320 0.023 0.000 0.246 221 A C 1.339 178.976 177.584 0.088 0.000 1.078 221 A CA 0.534 52.634 52.037 0.106 0.000 0.770 221 A CB 0.081 19.119 19.000 0.064 0.000 1.011 221 A HN 0.347 nan 8.150 nan 0.000 0.494 222 T N 2.116 116.729 114.554 0.098 0.000 2.978 222 T HA 0.154 4.518 4.350 0.023 0.000 0.262 222 T C 0.608 175.343 174.700 0.058 0.000 1.063 222 T CA 1.165 63.312 62.100 0.077 0.000 1.140 222 T CB -0.216 68.704 68.868 0.086 0.000 0.886 222 T HN 0.648 nan 8.240 nan 0.000 0.470 223 M N 0.683 120.329 119.600 0.078 0.000 2.518 223 M HA 0.497 4.990 4.480 0.023 0.000 0.300 223 M C -1.056 175.295 176.300 0.086 0.000 1.175 223 M CA -0.640 54.700 55.300 0.066 0.000 0.890 223 M CB 3.154 35.813 32.600 0.098 0.000 1.710 223 M HN -0.194 nan 8.290 nan 0.000 0.453 224 R N 2.424 122.966 120.500 0.071 0.000 2.575 224 R HA 0.773 5.127 4.340 0.023 0.000 0.293 224 R C -1.435 174.934 176.300 0.114 0.000 0.983 224 R CA -0.577 55.614 56.100 0.151 0.000 0.887 224 R CB 2.514 32.925 30.300 0.184 0.000 1.184 224 R HN 0.693 nan 8.270 nan 0.000 0.445 225 M N 1.902 121.543 119.600 0.067 0.000 2.259 225 M HA 0.303 4.797 4.480 0.023 0.000 0.304 225 M C -0.756 175.243 176.300 -0.502 0.000 1.019 225 M CA -0.563 54.668 55.300 -0.115 0.000 0.922 225 M CB 2.573 35.152 32.600 -0.035 0.000 1.600 225 M HN 0.511 nan 8.290 nan 0.000 0.433 226 E N 3.285 123.112 120.200 -0.622 0.000 2.134 226 E HA 0.509 4.873 4.350 0.023 0.000 0.278 226 E C -1.588 174.744 176.600 -0.447 0.000 0.959 226 E CA -0.605 55.200 56.400 -0.992 0.000 0.783 226 E CB 1.353 30.611 29.700 -0.736 0.000 1.095 226 E HN 0.522 nan 8.360 nan 0.000 0.399 227 V N 5.520 125.213 119.914 -0.369 0.000 2.427 227 V HA 0.488 4.622 4.120 0.023 0.000 0.286 227 V C 0.008 176.033 176.094 -0.114 0.000 1.034 227 V CA -0.613 61.582 62.300 -0.175 0.000 0.893 227 V CB 1.393 33.149 31.823 -0.111 0.000 0.982 227 V HN 0.696 nan 8.190 nan 0.000 0.452 228 R N 2.909 123.364 120.500 -0.075 0.000 2.575 228 R HA 0.509 4.863 4.340 0.023 0.000 0.293 228 R C -0.456 175.832 176.300 -0.020 0.000 0.983 228 R CA -0.903 55.175 56.100 -0.037 0.000 0.887 228 R CB 2.571 32.852 30.300 -0.031 0.000 1.184 228 R HN 0.690 nan 8.270 nan 0.000 0.445 229 R N 1.272 121.772 120.500 0.001 0.000 2.442 229 R HA 0.241 4.594 4.340 0.023 0.000 0.291 229 R C -0.057 176.252 176.300 0.016 0.000 1.069 229 R CA 0.217 56.327 56.100 0.017 0.000 1.022 229 R CB 0.654 30.975 30.300 0.034 0.000 0.976 229 R HN 0.814 nan 8.270 nan 0.000 0.443 230 G N 2.260 111.071 108.800 0.017 0.000 3.008 230 G HA2 0.178 4.151 3.960 0.023 0.000 0.181 230 G HA3 0.178 4.151 3.960 0.023 0.000 0.181 230 G C -0.846 174.076 174.900 0.037 0.000 1.309 230 G CA -0.537 44.575 45.100 0.020 0.000 1.009 230 G HN 0.559 nan 8.290 nan 0.000 0.584 231 E N 1.047 121.271 120.200 0.041 0.000 2.398 231 E HA 0.195 4.559 4.350 0.023 0.000 0.263 231 E C -2.054 174.577 176.600 0.052 0.000 1.046 231 E CA -1.232 55.196 56.400 0.047 0.000 0.908 231 E CB 0.829 30.559 29.700 0.049 0.000 0.963 231 E HN 0.046 nan 8.360 nan 0.000 0.431 232 P HA 0.119 nan 4.420 nan 0.000 0.269 232 P C -0.301 177.012 177.300 0.023 0.000 1.215 232 P CA 0.266 63.391 63.100 0.042 0.000 0.780 232 P CB 0.457 32.190 31.700 0.056 0.000 0.898 233 I N 2.431 122.986 120.570 -0.024 0.000 2.378 233 I HA 0.326 4.510 4.170 0.023 0.000 0.291 233 I C 0.575 176.668 176.117 -0.040 0.000 0.992 233 I CA -0.663 60.623 61.300 -0.023 0.000 1.154 233 I CB 1.166 39.125 38.000 -0.068 0.000 1.315 233 I HN 0.233 nan 8.210 nan 0.000 0.448 234 K N 5.393 125.791 120.400 -0.004 0.000 2.324 234 K HA 0.513 4.847 4.320 0.023 0.000 0.253 234 K C -1.007 175.593 176.600 -0.000 0.000 0.932 234 K CA -0.769 55.516 56.287 -0.004 0.000 0.799 234 K CB 2.670 35.177 32.500 0.012 0.000 1.154 234 K HN 0.493 nan 8.250 nan 0.000 0.425 235 E N 1.950 122.144 120.200 -0.010 0.000 2.070 235 E HA 0.273 4.637 4.350 0.023 0.000 0.261 235 E C 0.359 176.956 176.600 -0.005 0.000 0.926 235 E CA 0.179 56.575 56.400 -0.008 0.000 0.760 235 E CB 0.351 30.039 29.700 -0.021 0.000 1.133 235 E HN 0.926 nan 8.360 nan 0.000 0.420 236 G N 4.853 113.652 108.800 -0.001 0.000 2.687 236 G HA2 -0.378 3.595 3.960 0.023 0.000 0.303 236 G HA3 -0.378 3.595 3.960 0.023 0.000 0.303 236 G C 0.613 175.516 174.900 0.005 0.000 1.209 236 G CA 0.554 45.654 45.100 -0.000 0.000 0.968 236 G HN 0.531 nan 8.290 nan 0.000 0.549 237 K N 1.147 121.550 120.400 0.005 0.000 2.469 237 K HA 0.280 4.614 4.320 0.023 0.000 0.204 237 K C -0.816 175.791 176.600 0.012 0.000 1.047 237 K CA -0.081 56.212 56.287 0.009 0.000 1.072 237 K CB 0.677 33.183 32.500 0.009 0.000 0.863 237 K HN 0.364 nan 8.250 nan 0.000 0.530 238 D N 1.561 121.967 120.400 0.011 0.000 2.198 238 D HA 0.050 4.703 4.640 0.023 0.000 0.245 238 D C -0.421 175.891 176.300 0.020 0.000 1.079 238 D CA -0.337 53.673 54.000 0.018 0.000 0.854 238 D CB 2.098 42.906 40.800 0.014 0.000 1.148 238 D HN -0.074 nan 8.370 nan 0.000 0.456 239 V N 1.837 121.776 119.914 0.042 0.000 2.455 239 V HA 0.258 4.391 4.120 0.023 0.000 0.273 239 V C 0.931 177.056 176.094 0.051 0.000 1.045 239 V CA -0.145 62.184 62.300 0.048 0.000 0.976 239 V CB 0.302 32.184 31.823 0.098 0.000 0.993 239 V HN 0.582 nan 8.190 nan 0.000 0.475 240 I N 2.994 123.516 120.570 -0.081 0.000 4.082 240 I HA 0.828 5.012 4.170 0.023 0.000 0.337 240 I C 0.717 176.482 176.117 -0.588 0.000 1.352 240 I CA 0.333 61.535 61.300 -0.164 0.000 1.097 240 I CB 0.166 38.071 38.000 -0.159 0.000 1.048 240 I HN 0.873 nan 8.210 nan 0.000 0.393 241 G N 1.808 110.099 108.800 -0.848 0.000 2.356 241 G HA2 0.240 4.214 3.960 0.023 0.000 0.281 241 G HA3 0.240 4.214 3.960 0.023 0.000 0.281 241 G C -2.087 172.433 174.900 -0.633 0.000 1.246 241 G CA -0.398 43.838 45.100 -1.439 0.000 0.889 241 G HN 0.392 nan 8.290 nan 0.000 0.486 242 N N -1.321 117.179 118.700 -0.333 0.000 2.591 242 N HA 0.499 5.253 4.740 0.023 0.000 0.263 242 N C -1.035 174.486 175.510 0.017 0.000 1.308 242 N CA -0.592 52.423 53.050 -0.059 0.000 0.837 242 N CB 2.245 40.763 38.487 0.053 0.000 1.548 242 N HN 0.490 nan 8.380 nan 0.000 0.493 243 V N 0.960 120.914 119.914 0.067 0.000 2.881 243 V HA 0.336 4.470 4.120 0.023 0.000 0.303 243 V C 0.733 176.816 176.094 -0.018 0.000 1.070 243 V CA -0.372 61.961 62.300 0.054 0.000 1.074 243 V CB 0.469 32.339 31.823 0.079 0.000 1.012 243 V HN 0.693 nan 8.190 nan 0.000 0.482 244 I N 0.813 121.327 120.570 -0.092 0.000 2.934 244 I HA 0.895 5.078 4.170 0.023 0.000 0.306 244 I C -0.225 175.822 176.117 -0.117 0.000 1.110 244 I CA -0.574 60.680 61.300 -0.077 0.000 1.019 244 I CB 2.563 40.528 38.000 -0.058 0.000 1.227 244 I HN 0.597 nan 8.210 nan 0.000 0.434 245 S N 2.846 118.493 115.700 -0.088 0.000 2.532 245 S HA 0.837 5.321 4.470 0.023 0.000 0.301 245 S C -0.802 173.739 174.600 -0.098 0.000 1.083 245 S CA -0.678 57.464 58.200 -0.096 0.000 1.025 245 S CB 1.950 65.110 63.200 -0.068 0.000 1.056 245 S HN 0.593 nan 8.310 nan 0.000 0.494 246 V N 2.339 122.190 119.914 -0.104 0.000 2.419 246 V HA 0.456 4.590 4.120 0.023 0.000 0.287 246 V C -0.282 175.756 176.094 -0.095 0.000 1.017 246 V CA -0.620 61.615 62.300 -0.109 0.000 0.844 246 V CB 1.316 33.077 31.823 -0.104 0.000 1.011 246 V HN 0.979 nan 8.190 nan 0.000 0.429 247 K N 5.393 125.735 120.400 -0.096 0.000 2.234 247 K HA 0.479 4.812 4.320 0.023 0.000 0.277 247 K C -0.403 176.162 176.600 -0.058 0.000 1.038 247 K CA -0.705 55.553 56.287 -0.048 0.000 0.888 247 K CB 0.834 33.329 32.500 -0.009 0.000 1.091 247 K HN 0.517 nan 8.250 nan 0.000 0.467 248 I N 7.512 128.052 120.570 -0.050 0.000 2.293 248 I HA -0.033 4.150 4.170 0.023 0.000 0.299 248 I C 1.434 177.463 176.117 -0.145 0.000 1.153 248 I CA 0.021 61.273 61.300 -0.080 0.000 1.302 248 I CB 0.120 38.066 38.000 -0.090 0.000 1.460 248 I HN 0.530 nan 8.210 nan 0.000 0.552 249 V N 2.883 122.746 119.914 -0.086 0.000 2.871 249 V HA 0.128 4.262 4.120 0.023 0.000 0.256 249 V C 0.885 176.754 176.094 -0.375 0.000 1.082 249 V CA 0.813 63.039 62.300 -0.124 0.000 1.105 249 V CB -0.352 31.570 31.823 0.164 0.000 0.713 249 V HN 0.695 nan 8.190 nan 0.000 0.473 250 K N 1.129 121.389 120.400 -0.233 0.000 2.482 250 K HA 0.464 4.798 4.320 0.023 0.000 0.251 250 K C -1.727 174.779 176.600 -0.156 0.000 0.936 250 K CA -0.603 55.551 56.287 -0.221 0.000 0.791 250 K CB 1.619 34.059 32.500 -0.101 0.000 1.213 250 K HN 0.286 nan 8.250 nan 0.000 0.428 251 N N 3.433 122.037 118.700 -0.160 0.000 2.572 251 N HA 0.182 4.936 4.740 0.023 0.000 0.287 251 N C -0.750 174.731 175.510 -0.048 0.000 1.136 251 N CA -0.405 52.594 53.050 -0.085 0.000 0.900 251 N CB 1.321 39.748 38.487 -0.101 0.000 1.484 251 N HN 0.520 nan 8.380 nan 0.000 0.526 252 K N 1.773 122.169 120.400 -0.008 0.000 2.387 252 K HA 0.150 4.484 4.320 0.023 0.000 0.198 252 K C 1.236 177.850 176.600 0.023 0.000 1.022 252 K CA 0.402 56.697 56.287 0.014 0.000 1.128 252 K CB 0.507 33.028 32.500 0.034 0.000 0.853 252 K HN 0.476 nan 8.250 nan 0.000 0.523 253 V N -3.759 116.165 119.914 0.017 0.000 3.477 253 V HA 0.557 4.691 4.120 0.023 0.000 0.297 253 V C 0.436 176.539 176.094 0.014 0.000 1.433 253 V CA -0.152 62.161 62.300 0.022 0.000 1.052 253 V CB 0.286 32.125 31.823 0.027 0.000 0.895 253 V HN 0.037 nan 8.190 nan 0.000 0.438 254 A N -0.185 122.637 122.820 0.004 0.000 2.599 254 A HA 0.854 5.187 4.320 0.023 0.000 0.290 254 A C -3.365 174.215 177.584 -0.006 0.000 1.101 254 A CA -1.492 50.547 52.037 0.003 0.000 0.674 254 A CB 0.727 19.727 19.000 -0.001 0.000 1.277 254 A HN 0.050 nan 8.150 nan 0.000 0.419 255 P HA 0.241 nan 4.420 nan 0.000 0.264 255 P C -2.324 174.960 177.300 -0.028 0.000 1.193 255 P CA -0.358 62.749 63.100 0.010 0.000 0.763 255 P CB 0.066 31.790 31.700 0.040 0.000 0.810 256 P HA 0.217 nan 4.420 nan 0.000 0.289 256 P C -0.198 177.015 177.300 -0.144 0.000 1.299 256 P CA -0.249 62.682 63.100 -0.280 0.000 0.766 256 P CB 0.297 31.608 31.700 -0.648 0.000 1.226 257 F N -4.718 115.237 119.950 0.009 0.000 2.884 257 F HA -0.194 4.346 4.527 0.022 0.000 0.294 257 F C 0.563 176.360 175.800 -0.006 0.000 0.723 257 F CA 0.683 58.685 58.000 0.004 0.000 1.294 257 F CB -2.525 36.479 39.000 0.007 0.000 1.551 257 F HN 0.221 nan 8.300 nan 0.000 0.363 258 K N 0.083 120.529 120.400 0.078 0.000 2.185 258 K HA 0.596 4.930 4.320 0.023 0.000 0.271 258 K C 0.431 177.037 176.600 0.011 0.000 1.013 258 K CA -0.140 56.171 56.287 0.039 0.000 0.943 258 K CB 1.044 33.543 32.500 -0.001 0.000 0.998 258 K HN -0.021 nan 8.250 nan 0.000 0.468 259 T N 1.479 116.031 114.554 -0.002 0.000 2.786 259 T HA 0.431 4.795 4.350 0.023 0.000 0.283 259 T C -0.804 173.857 174.700 -0.064 0.000 0.992 259 T CA -0.680 61.403 62.100 -0.028 0.000 0.954 259 T CB 1.462 70.322 68.868 -0.013 0.000 0.934 259 T HN 0.636 nan 8.240 nan 0.000 0.440 260 A N 3.657 126.421 122.820 -0.093 0.000 2.306 260 A HA 0.675 5.008 4.320 0.023 0.000 0.314 260 A C -0.175 177.321 177.584 -0.146 0.000 1.164 260 A CA -0.732 51.228 52.037 -0.128 0.000 0.822 260 A CB 0.639 19.550 19.000 -0.148 0.000 1.130 260 A HN 0.626 nan 8.150 nan 0.000 0.496 261 Q N 0.900 120.594 119.800 -0.177 0.000 2.307 261 Q HA 0.583 4.937 4.340 0.023 0.000 0.262 261 Q C -0.320 175.412 176.000 -0.447 0.000 0.961 261 Q CA -0.155 55.499 55.803 -0.247 0.000 0.882 261 Q CB 1.885 30.517 28.738 -0.178 0.000 1.264 261 Q HN 0.811 nan 8.270 nan 0.000 0.446 262 T N 1.089 115.285 114.554 -0.596 0.000 2.654 262 T HA 0.724 5.087 4.350 0.023 0.000 0.289 262 T C -1.831 172.308 174.700 -0.935 0.000 1.062 262 T CA -0.364 61.221 62.100 -0.859 0.000 1.041 262 T CB 0.881 69.527 68.868 -0.370 0.000 1.417 262 T HN 0.400 nan 8.240 nan 0.000 0.510 263 Y N 0.354 120.670 120.300 0.026 0.000 2.386 263 Y HA 0.634 5.198 4.550 0.023 0.000 0.334 263 Y C -0.278 175.604 175.900 -0.030 0.000 1.002 263 Y CA -0.966 57.150 58.100 0.025 0.000 1.068 263 Y CB 1.176 39.733 38.460 0.162 0.000 1.203 263 Y HN 0.400 nan 8.280 nan 0.000 0.443 264 I N 5.129 125.733 120.570 0.057 0.000 2.321 264 I HA 0.302 4.486 4.170 0.023 0.000 0.291 264 I C -0.704 175.338 176.117 -0.124 0.000 0.998 264 I CA -0.670 60.651 61.300 0.035 0.000 1.227 264 I CB 0.879 38.935 38.000 0.094 0.000 1.368 264 I HN 0.469 nan 8.210 nan 0.000 0.466 265 I N 7.126 127.628 120.570 -0.112 0.000 2.315 265 I HA 0.202 4.385 4.170 0.023 0.000 0.291 265 I C 0.077 176.176 176.117 -0.031 0.000 1.006 265 I CA -0.576 60.581 61.300 -0.239 0.000 1.265 265 I CB 0.376 38.230 38.000 -0.243 0.000 1.387 265 I HN 0.407 nan 8.210 nan 0.000 0.475 266 Y N 4.195 124.493 120.300 -0.004 0.000 2.717 266 Y HA 0.243 4.806 4.550 0.023 0.000 0.330 266 Y C 1.681 177.616 175.900 0.059 0.000 1.217 266 Y CA 0.487 58.594 58.100 0.012 0.000 1.506 266 Y CB 0.454 38.895 38.460 -0.033 0.000 1.268 266 Y HN 0.901 nan 8.280 nan 0.000 0.561 267 G N 2.328 111.318 108.800 0.316 0.000 2.253 267 G HA2 -0.342 3.632 3.960 0.023 0.000 0.251 267 G HA3 -0.342 3.632 3.960 0.023 0.000 0.251 267 G C 0.820 175.893 174.900 0.289 0.000 0.998 267 G CA 0.709 45.984 45.100 0.292 0.000 0.621 267 G HN 0.669 nan 8.290 nan 0.000 0.524 268 K N -0.473 120.078 120.400 0.252 0.000 2.474 268 K HA 0.508 4.841 4.320 0.023 0.000 0.202 268 K C 1.477 178.101 176.600 0.039 0.000 1.248 268 K CA 0.807 57.145 56.287 0.086 0.000 0.946 268 K CB 1.204 33.730 32.500 0.045 0.000 1.102 268 K HN 1.484 nan 8.250 nan 0.000 0.541 269 G N 1.905 110.825 108.800 0.201 0.000 2.484 269 G HA2 -0.254 3.720 3.960 0.023 0.000 0.225 269 G HA3 -0.254 3.720 3.960 0.023 0.000 0.225 269 G C -0.563 174.495 174.900 0.263 0.000 1.250 269 G CA -0.585 44.669 45.100 0.257 0.000 0.926 269 G HN 0.091 nan 8.290 nan 0.000 0.581 270 I N 2.381 123.171 120.570 0.367 0.000 2.278 270 I HA 0.135 4.319 4.170 0.023 0.000 0.300 270 I C 0.584 176.742 176.117 0.069 0.000 1.174 270 I CA -0.141 61.181 61.300 0.038 0.000 1.347 270 I CB 0.255 38.068 38.000 -0.311 0.000 1.473 270 I HN 0.444 nan 8.210 nan 0.000 0.595 271 D N 5.967 126.429 120.400 0.104 0.000 2.451 271 D HA -0.104 4.550 4.640 0.023 0.000 0.254 271 D C 1.424 177.795 176.300 0.119 0.000 1.204 271 D CA 0.153 54.215 54.000 0.103 0.000 0.896 271 D CB 0.838 41.682 40.800 0.072 0.000 1.136 271 D HN 0.407 nan 8.370 nan 0.000 0.499 272 R N 3.813 124.361 120.500 0.080 0.000 2.091 272 R HA -0.198 4.156 4.340 0.023 0.000 0.238 272 R C 1.067 177.409 176.300 0.069 0.000 1.136 272 R CA 1.582 57.716 56.100 0.056 0.000 0.959 272 R CB 0.007 30.327 30.300 0.033 0.000 0.856 272 R HN 0.469 nan 8.270 nan 0.000 0.437 273 E N -0.859 119.383 120.200 0.071 0.000 2.158 273 E HA -0.124 4.240 4.350 0.023 0.000 0.191 273 E C 1.598 178.249 176.600 0.085 0.000 0.982 273 E CA 0.968 57.404 56.400 0.059 0.000 0.823 273 E CB -0.447 29.270 29.700 0.029 0.000 0.766 273 E HN 0.399 nan 8.360 nan 0.000 0.468 274 Y N 1.518 121.811 120.300 -0.010 0.000 2.145 274 Y HA -0.209 4.355 4.550 0.023 0.000 0.286 274 Y C 2.283 178.176 175.900 -0.011 0.000 1.145 274 Y CA 1.987 60.066 58.100 -0.034 0.000 1.148 274 Y CB 0.134 38.555 38.460 -0.066 0.000 0.981 274 Y HN 0.050 nan 8.280 nan 0.000 0.507 275 E N -0.229 120.100 120.200 0.215 0.000 2.072 275 E HA -0.238 4.126 4.350 0.023 0.000 0.191 275 E C 2.144 178.787 176.600 0.071 0.000 0.985 275 E CA 1.217 57.755 56.400 0.231 0.000 0.801 275 E CB -0.311 29.545 29.700 0.261 0.000 0.750 275 E HN 0.478 nan 8.360 nan 0.000 0.452 276 L N 0.597 121.848 121.223 0.047 0.000 2.012 276 L HA -0.151 4.203 4.340 0.023 0.000 0.210 276 L C 2.170 179.028 176.870 -0.019 0.000 1.073 276 L CA 1.809 56.655 54.840 0.012 0.000 0.748 276 L CB -0.804 41.264 42.059 0.015 0.000 0.891 276 L HN 0.265 nan 8.230 nan 0.000 0.431 277 F N 0.258 120.095 119.950 -0.188 0.000 2.069 277 F HA -0.291 4.249 4.527 0.022 0.000 0.298 277 F C 2.393 178.026 175.800 -0.279 0.000 1.113 277 F CA 2.147 59.991 58.000 -0.261 0.000 1.214 277 F CB -0.382 38.399 39.000 -0.364 0.000 0.978 277 F HN 0.229 nan 8.300 nan 0.000 0.474 278 N N 0.944 119.385 118.700 -0.431 0.000 2.120 278 N HA -0.199 4.555 4.740 0.023 0.000 0.188 278 N C 2.035 177.391 175.510 -0.256 0.000 1.024 278 N CA 1.996 54.762 53.050 -0.473 0.000 0.852 278 N CB -0.314 37.858 38.487 -0.524 0.000 1.003 278 N HN 0.392 nan 8.380 nan 0.000 0.424 279 I N 1.348 121.848 120.570 -0.116 0.000 2.202 279 I HA -0.214 3.970 4.170 0.023 0.000 0.242 279 I C 2.508 178.573 176.117 -0.086 0.000 1.091 279 I CA 0.795 62.064 61.300 -0.052 0.000 1.368 279 I CB -0.392 37.603 38.000 -0.010 0.000 1.058 279 I HN 0.044 nan 8.210 nan 0.000 0.410 280 A N 0.486 123.229 122.820 -0.128 0.000 1.917 280 A HA -0.178 4.156 4.320 0.023 0.000 0.219 280 A C 2.437 179.942 177.584 -0.132 0.000 1.182 280 A CA 1.953 53.926 52.037 -0.108 0.000 0.633 280 A CB -0.979 17.948 19.000 -0.122 0.000 0.819 280 A HN 0.269 nan 8.150 nan 0.000 0.448 281 V N 0.740 120.484 119.914 -0.285 0.000 2.379 281 V HA -0.216 3.918 4.120 0.023 0.000 0.245 281 V C 2.236 178.257 176.094 -0.121 0.000 1.044 281 V CA 2.022 64.168 62.300 -0.256 0.000 1.036 281 V CB -0.914 30.606 31.823 -0.504 0.000 0.664 281 V HN 0.557 nan 8.190 nan 0.000 0.453 282 N N 0.294 118.926 118.700 -0.113 0.000 2.166 282 N HA -0.140 4.613 4.740 0.023 0.000 0.186 282 N C 1.658 177.167 175.510 -0.002 0.000 1.019 282 N CA 1.076 54.102 53.050 -0.039 0.000 0.856 282 N CB -0.259 38.217 38.487 -0.018 0.000 0.993 282 N HN 0.485 nan 8.380 nan 0.000 0.426 283 E N -0.095 120.109 120.200 0.006 0.000 2.502 283 E HA 0.073 4.437 4.350 0.023 0.000 0.194 283 E C 0.822 177.441 176.600 0.030 0.000 1.062 283 E CA 0.203 56.627 56.400 0.040 0.000 0.867 283 E CB -0.161 29.582 29.700 0.072 0.000 0.888 283 E HN 0.404 nan 8.360 nan 0.000 0.510 284 G N 1.646 110.458 108.800 0.019 0.000 2.168 284 G HA2 -0.309 3.664 3.960 0.023 0.000 0.257 284 G HA3 -0.309 3.664 3.960 0.023 0.000 0.257 284 G C 0.953 175.888 174.900 0.059 0.000 0.997 284 G CA 0.632 45.751 45.100 0.032 0.000 0.708 284 G HN 0.387 nan 8.290 nan 0.000 0.520 285 I N -0.830 119.782 120.570 0.070 0.000 2.703 285 I HA 0.105 4.288 4.170 0.023 0.000 0.259 285 I C 1.013 177.262 176.117 0.221 0.000 1.151 285 I CA 0.633 62.015 61.300 0.136 0.000 1.470 285 I CB 0.281 38.354 38.000 0.122 0.000 1.112 285 I HN 0.083 nan 8.210 nan 0.000 0.437 286 V N 2.002 122.000 119.914 0.141 0.000 2.435 286 V HA 0.196 4.330 4.120 0.023 0.000 0.290 286 V C -1.021 175.176 176.094 0.171 0.000 1.030 286 V CA -0.649 61.770 62.300 0.198 0.000 0.881 286 V CB 1.619 33.498 31.823 0.092 0.000 0.983 286 V HN 0.278 nan 8.190 nan 0.000 0.445 287 D N 3.696 124.232 120.400 0.226 0.000 2.414 287 D HA 0.631 5.285 4.640 0.023 0.000 0.241 287 D C -0.418 175.999 176.300 0.196 0.000 1.008 287 D CA -1.000 53.106 54.000 0.176 0.000 1.001 287 D CB 1.411 42.278 40.800 0.112 0.000 1.277 287 D HN 0.402 nan 8.370 nan 0.000 0.538 288 R N -0.020 120.512 120.500 0.052 0.000 2.393 288 R HA 0.372 4.725 4.340 0.023 0.000 0.315 288 R C -1.036 175.238 176.300 -0.044 0.000 0.952 288 R CA -0.854 55.135 56.100 -0.186 0.000 0.842 288 R CB 0.698 30.822 30.300 -0.292 0.000 1.163 288 R HN 0.397 nan 8.270 nan 0.000 0.450 289 K N 3.531 123.961 120.400 0.050 0.000 2.414 289 K HA 0.293 4.627 4.320 0.023 0.000 0.251 289 K C 0.324 176.993 176.600 0.114 0.000 1.037 289 K CA 0.003 56.350 56.287 0.100 0.000 0.980 289 K CB 1.738 34.332 32.500 0.156 0.000 1.280 289 K HN 0.949 nan 8.250 nan 0.000 0.451 290 G N 1.775 110.603 108.800 0.046 0.000 2.596 290 G HA2 -0.384 3.589 3.960 0.023 0.000 0.304 290 G HA3 -0.384 3.589 3.960 0.023 0.000 0.304 290 G C 0.834 175.732 174.900 -0.002 0.000 1.189 290 G CA 0.568 45.704 45.100 0.061 0.000 0.986 290 G HN 0.478 nan 8.290 nan 0.000 0.548 291 S N -0.044 115.691 115.700 0.059 0.000 2.575 291 S HA 0.298 4.781 4.470 0.023 0.000 0.215 291 S C 0.089 174.492 174.600 -0.328 0.000 0.966 291 S CA 0.496 58.617 58.200 -0.131 0.000 0.911 291 S CB -0.178 62.932 63.200 -0.149 0.000 0.780 291 S HN 0.407 nan 8.310 nan 0.000 0.514 292 W N 0.774 121.938 121.300 -0.228 0.000 2.551 292 W HA 0.569 5.243 4.660 0.023 0.000 0.330 292 W C -0.853 175.402 176.519 -0.439 0.000 1.063 292 W CA -0.868 56.334 57.345 -0.238 0.000 1.222 292 W CB 0.577 29.976 29.460 -0.103 0.000 1.349 292 W HN 0.028 nan 8.180 nan 0.000 0.536 293 Y N 1.826 122.069 120.300 -0.095 0.000 2.409 293 Y HA 0.516 5.079 4.550 0.023 0.000 0.339 293 Y C -0.567 175.120 175.900 -0.354 0.000 1.033 293 Y CA -1.018 57.045 58.100 -0.062 0.000 1.094 293 Y CB 1.249 39.773 38.460 0.107 0.000 1.210 293 Y HN 0.266 nan 8.280 nan 0.000 0.456 294 Y N 1.301 121.748 120.300 0.244 0.000 2.553 294 Y HA 0.479 5.043 4.550 0.023 0.000 0.347 294 Y C -1.294 174.741 175.900 0.226 0.000 1.019 294 Y CA -1.402 56.795 58.100 0.161 0.000 1.032 294 Y CB 2.027 40.537 38.460 0.083 0.000 1.284 294 Y HN 0.528 nan 8.280 nan 0.000 0.466 295 Y N 0.234 120.663 120.300 0.215 0.000 2.492 295 Y HA 0.607 5.171 4.550 0.023 0.000 0.346 295 Y C -1.040 174.937 175.900 0.128 0.000 0.997 295 Y CA -1.123 57.065 58.100 0.148 0.000 1.025 295 Y CB 2.038 40.572 38.460 0.123 0.000 1.263 295 Y HN 0.573 nan 8.280 nan 0.000 0.454 296 T N 4.841 118.964 114.554 -0.718 0.000 2.756 296 T HA 0.327 4.691 4.350 0.023 0.000 0.290 296 T C -0.090 174.020 174.700 -0.982 0.000 0.985 296 T CA -0.505 61.237 62.100 -0.598 0.000 0.955 296 T CB 0.362 69.049 68.868 -0.302 0.000 0.930 296 T HN 0.757 nan 8.240 nan 0.000 0.451 297 T N 1.658 115.894 114.554 -0.530 0.000 2.802 297 T HA 0.260 4.624 4.350 0.023 0.000 0.305 297 T C 1.691 176.310 174.700 -0.134 0.000 1.053 297 T CA -0.696 61.267 62.100 -0.228 0.000 1.058 297 T CB 0.399 69.293 68.868 0.043 0.000 0.988 297 T HN 0.412 nan 8.240 nan 0.000 0.539 298 L N 0.361 121.580 121.223 -0.007 0.000 2.083 298 L HA -0.020 4.334 4.340 0.023 0.000 0.209 298 L C 2.863 179.728 176.870 -0.009 0.000 1.083 298 L CA 1.417 56.258 54.840 0.002 0.000 0.752 298 L CB -0.451 41.634 42.059 0.044 0.000 0.899 298 L HN 0.760 nan 8.230 nan 0.000 0.433 299 K N -0.137 120.265 120.400 0.003 0.000 2.589 299 K HA -0.014 4.319 4.320 0.023 0.000 0.192 299 K C 1.197 177.789 176.600 -0.013 0.000 1.029 299 K CA 0.595 56.883 56.287 0.003 0.000 1.031 299 K CB -0.012 32.500 32.500 0.020 0.000 0.821 299 K HN 0.433 nan 8.250 nan 0.000 0.502 300 G N 1.293 110.070 108.800 -0.038 0.000 2.195 300 G HA2 -0.304 3.670 3.960 0.023 0.000 0.246 300 G HA3 -0.304 3.670 3.960 0.023 0.000 0.246 300 G C -0.131 174.738 174.900 -0.051 0.000 0.984 300 G CA 0.197 45.267 45.100 -0.050 0.000 0.633 300 G HN 0.501 nan 8.290 nan 0.000 0.525 301 E N 1.150 121.330 120.200 -0.033 0.000 2.324 301 E HA 0.323 4.686 4.350 0.023 0.000 0.271 301 E C -0.068 176.515 176.600 -0.029 0.000 1.028 301 E CA -0.262 56.132 56.400 -0.010 0.000 0.890 301 E CB 0.270 29.989 29.700 0.031 0.000 1.004 301 E HN 0.408 nan 8.360 nan 0.000 0.431 302 E N 4.094 124.285 120.200 -0.015 0.000 2.130 302 E HA 0.183 4.547 4.350 0.023 0.000 0.284 302 E C -1.130 175.527 176.600 0.095 0.000 1.018 302 E CA -0.480 55.922 56.400 0.002 0.000 0.817 302 E CB 1.516 31.194 29.700 -0.038 0.000 1.078 302 E HN 0.358 nan 8.360 nan 0.000 0.396 303 V N 3.071 123.077 119.914 0.154 0.000 2.555 303 V HA 0.412 4.546 4.120 0.023 0.000 0.302 303 V C -0.493 175.687 176.094 0.142 0.000 1.038 303 V CA -0.571 61.832 62.300 0.172 0.000 0.887 303 V CB 1.868 33.821 31.823 0.217 0.000 0.991 303 V HN 0.579 nan 8.190 nan 0.000 0.434 304 S N 5.235 120.954 115.700 0.031 0.000 2.448 304 S HA 0.360 4.844 4.470 0.023 0.000 0.279 304 S C 0.641 174.908 174.600 -0.554 0.000 1.195 304 S CA -0.575 57.493 58.200 -0.222 0.000 1.051 304 S CB 0.678 63.853 63.200 -0.041 0.000 0.948 304 S HN 0.756 nan 8.310 nan 0.000 0.493 305 L N 5.377 126.235 121.223 -0.609 0.000 2.341 305 L HA 0.394 4.747 4.340 0.023 0.000 0.214 305 L C 1.498 178.098 176.870 -0.450 0.000 1.115 305 L CA 1.446 55.798 54.840 -0.812 0.000 0.820 305 L CB -1.235 40.629 42.059 -0.325 0.000 0.944 305 L HN 1.032 nan 8.230 nan 0.000 0.452 306 G N -0.976 107.692 108.800 -0.221 0.000 2.423 306 G HA2 -0.115 3.858 3.960 0.023 0.000 0.684 306 G HA3 -0.115 3.858 3.960 0.023 0.000 0.684 306 G C -0.910 173.830 174.900 -0.267 0.000 1.309 306 G CA -0.729 44.306 45.100 -0.108 0.000 0.950 306 G HN 0.017 nan 8.290 nan 0.000 0.587 307 Q N 0.343 119.704 119.800 -0.730 0.000 2.314 307 Q HA 0.519 4.873 4.340 0.023 0.000 0.257 307 Q C 0.699 176.426 176.000 -0.454 0.000 0.975 307 Q CA 0.881 56.042 55.803 -1.070 0.000 0.933 307 Q CB 0.580 28.313 28.738 -1.674 0.000 1.195 307 Q HN 2.578 nan 8.270 nan 0.000 0.426 308 G N 1.849 110.547 108.800 -0.171 0.000 2.733 308 G HA2 -0.271 3.703 3.960 0.023 0.000 0.686 308 G HA3 -0.271 3.703 3.960 0.023 0.000 0.686 308 G C 0.266 175.060 174.900 -0.178 0.000 1.373 308 G CA -0.133 44.943 45.100 -0.039 0.000 0.838 308 G HN 0.668 nan 8.290 nan 0.000 0.588 309 S N -0.193 115.369 115.700 -0.230 0.000 2.359 309 S HA -0.129 4.355 4.470 0.023 0.000 0.224 309 S C 2.675 176.934 174.600 -0.568 0.000 1.035 309 S CA 2.526 60.368 58.200 -0.597 0.000 1.018 309 S CB -0.399 62.645 63.200 -0.261 0.000 0.876 309 S HN 1.421 nan 8.310 nan 0.000 0.448 310 S N 1.802 117.331 115.700 -0.285 0.000 2.368 310 S HA -0.092 4.392 4.470 0.023 0.000 0.225 310 S C 1.682 176.149 174.600 -0.221 0.000 1.030 310 S CA 1.623 59.701 58.200 -0.202 0.000 0.999 310 S CB -0.792 62.340 63.200 -0.113 0.000 0.844 310 S HN 0.715 nan 8.310 nan 0.000 0.459 311 N N 1.566 120.128 118.700 -0.230 0.000 2.142 311 N HA 0.036 4.789 4.740 0.023 0.000 0.186 311 N C 1.967 177.357 175.510 -0.199 0.000 1.023 311 N CA 0.923 53.868 53.050 -0.176 0.000 0.852 311 N CB -0.284 38.102 38.487 -0.169 0.000 0.998 311 N HN 0.422 nan 8.380 nan 0.000 0.424 312 A N 0.673 123.255 122.820 -0.397 0.000 1.902 312 A HA -0.081 4.253 4.320 0.023 0.000 0.217 312 A C 2.350 179.693 177.584 -0.401 0.000 1.181 312 A CA 1.086 52.846 52.037 -0.461 0.000 0.623 312 A CB -0.723 17.739 19.000 -0.897 0.000 0.818 312 A HN 0.099 nan 8.150 nan 0.000 0.443 313 V N -0.202 119.382 119.914 -0.551 0.000 2.343 313 V HA -0.277 3.857 4.120 0.023 0.000 0.247 313 V C 2.747 178.776 176.094 -0.109 0.000 1.051 313 V CA 2.362 64.478 62.300 -0.307 0.000 1.036 313 V CB -0.710 30.960 31.823 -0.256 0.000 0.654 313 V HN 0.709 nan 8.190 nan 0.000 0.451 314 Q N -0.177 119.568 119.800 -0.092 0.000 2.124 314 Q HA -0.227 4.126 4.340 0.023 0.000 0.202 314 Q C 1.912 177.912 176.000 0.001 0.000 0.977 314 Q CA 2.069 57.850 55.803 -0.037 0.000 0.850 314 Q CB -0.634 28.083 28.738 -0.035 0.000 0.901 314 Q HN 0.614 nan 8.270 nan 0.000 0.429 315 F N -0.082 119.805 119.950 -0.104 0.000 2.126 315 F HA -0.201 4.340 4.527 0.023 0.000 0.299 315 F C 1.534 177.304 175.800 -0.049 0.000 1.096 315 F CA 1.433 59.395 58.000 -0.064 0.000 1.255 315 F CB -0.103 38.862 39.000 -0.059 0.000 0.997 315 F HN 0.111 nan 8.300 nan 0.000 0.479 316 L N 0.021 121.320 121.223 0.126 0.000 2.046 316 L HA -0.243 4.111 4.340 0.023 0.000 0.208 316 L C 2.426 179.259 176.870 -0.063 0.000 1.077 316 L CA 1.604 56.469 54.840 0.043 0.000 0.747 316 L CB -0.732 41.362 42.059 0.058 0.000 0.896 316 L HN 0.121 nan 8.230 nan 0.000 0.432 317 K N -0.127 120.237 120.400 -0.060 0.000 2.057 317 K HA -0.165 4.168 4.320 0.023 0.000 0.207 317 K C 1.534 178.068 176.600 -0.110 0.000 1.049 317 K CA 1.440 57.687 56.287 -0.067 0.000 0.931 317 K CB -0.109 32.363 32.500 -0.046 0.000 0.714 317 K HN 0.261 nan 8.250 nan 0.000 0.440 318 D N 0.426 120.723 120.400 -0.170 0.000 2.347 318 D HA -0.040 4.614 4.640 0.023 0.000 0.215 318 D C -0.204 175.927 176.300 -0.283 0.000 0.976 318 D CA 0.828 54.703 54.000 -0.209 0.000 0.884 318 D CB -0.029 40.637 40.800 -0.223 0.000 0.915 318 D HN 0.167 nan 8.370 nan 0.000 0.526 319 N N 0.099 118.589 118.700 -0.350 0.000 2.813 319 N HA 0.168 4.922 4.740 0.023 0.000 0.282 319 N C -2.144 173.272 175.510 -0.157 0.000 1.748 319 N CA -1.006 51.848 53.050 -0.326 0.000 0.860 319 N CB 1.903 40.013 38.487 -0.627 0.000 1.204 319 N HN -0.143 nan 8.380 nan 0.000 0.490 320 P HA -0.148 nan 4.420 nan 0.000 0.218 320 P C 0.919 178.201 177.300 -0.030 0.000 1.148 320 P CA 1.184 64.251 63.100 -0.056 0.000 0.822 320 P CB 0.476 32.150 31.700 -0.044 0.000 0.784 321 E N -0.803 119.383 120.200 -0.023 0.000 2.072 321 E HA -0.105 4.259 4.350 0.023 0.000 0.191 321 E C 1.950 178.569 176.600 0.032 0.000 0.985 321 E CA 0.880 57.285 56.400 0.008 0.000 0.801 321 E CB -0.880 28.829 29.700 0.015 0.000 0.750 321 E HN 0.241 nan 8.360 nan 0.000 0.452 322 I N 0.302 120.898 120.570 0.043 0.000 2.252 322 I HA -0.254 3.930 4.170 0.023 0.000 0.245 322 I C 2.274 178.386 176.117 -0.007 0.000 1.102 322 I CA 0.988 62.339 61.300 0.085 0.000 1.385 322 I CB -0.311 37.798 38.000 0.182 0.000 1.064 322 I HN 0.091 nan 8.210 nan 0.000 0.414 323 A N 1.021 123.832 122.820 -0.015 0.000 1.883 323 A HA -0.178 4.155 4.320 0.023 0.000 0.217 323 A C 2.454 180.016 177.584 -0.037 0.000 1.186 323 A CA 2.077 54.092 52.037 -0.037 0.000 0.624 323 A CB -1.574 17.413 19.000 -0.022 0.000 0.822 323 A HN 0.464 nan 8.150 nan 0.000 0.444 324 G N -0.573 108.218 108.800 -0.015 0.000 2.440 324 G HA2 -0.303 3.671 3.960 0.023 0.000 0.218 324 G HA3 -0.303 3.671 3.960 0.023 0.000 0.218 324 G C 1.497 176.399 174.900 0.005 0.000 1.154 324 G CA 1.247 46.345 45.100 -0.003 0.000 0.767 324 G HN 0.711 nan 8.290 nan 0.000 0.552 325 E N 0.098 120.308 120.200 0.017 0.000 2.051 325 E HA -0.088 4.275 4.350 0.023 0.000 0.192 325 E C 2.504 179.115 176.600 0.018 0.000 0.991 325 E CA 0.708 57.139 56.400 0.051 0.000 0.799 325 E CB -0.221 29.555 29.700 0.128 0.000 0.748 325 E HN 0.515 nan 8.360 nan 0.000 0.449 326 I N 1.178 121.685 120.570 -0.105 0.000 2.264 326 I HA -0.259 3.924 4.170 0.023 0.000 0.248 326 I C 2.707 178.794 176.117 -0.050 0.000 1.111 326 I CA 1.451 62.649 61.300 -0.170 0.000 1.382 326 I CB -0.358 37.441 38.000 -0.335 0.000 1.060 326 I HN 0.308 nan 8.210 nan 0.000 0.418 327 E N 1.330 121.511 120.200 -0.033 0.000 2.072 327 E HA -0.199 4.165 4.350 0.023 0.000 0.190 327 E C 2.389 178.998 176.600 0.016 0.000 0.982 327 E CA 0.824 57.219 56.400 -0.007 0.000 0.803 327 E CB 0.074 29.768 29.700 -0.009 0.000 0.755 327 E HN 0.380 nan 8.360 nan 0.000 0.453 328 R N 0.191 120.704 120.500 0.021 0.000 2.091 328 R HA -0.108 4.245 4.340 0.023 0.000 0.238 328 R C 2.633 178.961 176.300 0.047 0.000 1.136 328 R CA 1.635 57.755 56.100 0.033 0.000 0.959 328 R CB -0.230 30.091 30.300 0.035 0.000 0.856 328 R HN 0.143 nan 8.270 nan 0.000 0.437 329 R N 0.345 120.879 120.500 0.055 0.000 2.091 329 R HA -0.120 4.233 4.340 0.023 0.000 0.238 329 R C 2.326 178.668 176.300 0.070 0.000 1.136 329 R CA 1.506 57.647 56.100 0.067 0.000 0.959 329 R CB -0.420 29.938 30.300 0.096 0.000 0.856 329 R HN 0.237 nan 8.270 nan 0.000 0.437 330 I N 0.412 121.028 120.570 0.077 0.000 2.179 330 I HA -0.289 3.895 4.170 0.023 0.000 0.242 330 I C 2.496 178.718 176.117 0.176 0.000 1.088 330 I CA 1.430 62.807 61.300 0.129 0.000 1.357 330 I CB -0.270 37.789 38.000 0.099 0.000 1.051 330 I HN 0.130 nan 8.210 nan 0.000 0.409 331 R N 0.629 121.193 120.500 0.107 0.000 2.081 331 R HA -0.186 4.167 4.340 0.023 0.000 0.235 331 R C 2.205 178.566 176.300 0.102 0.000 1.131 331 R CA 1.539 57.699 56.100 0.100 0.000 0.960 331 R CB -0.380 29.948 30.300 0.047 0.000 0.856 331 R HN 0.467 nan 8.270 nan 0.000 0.436 332 E N 0.748 120.989 120.200 0.068 0.000 2.058 332 E HA -0.239 4.125 4.350 0.023 0.000 0.194 332 E C 1.956 178.569 176.600 0.022 0.000 0.997 332 E CA 1.228 57.653 56.400 0.042 0.000 0.801 332 E CB -0.063 29.655 29.700 0.030 0.000 0.746 332 E HN 0.214 nan 8.360 nan 0.000 0.450 333 K N 0.081 120.485 120.400 0.007 0.000 2.218 333 K HA -0.190 4.143 4.320 0.023 0.000 0.205 333 K C 0.978 177.432 176.600 -0.242 0.000 1.046 333 K CA 1.373 57.588 56.287 -0.121 0.000 0.933 333 K CB -0.018 32.386 32.500 -0.161 0.000 0.728 333 K HN 0.194 nan 8.250 nan 0.000 0.454 334 Y N -0.897 119.402 120.300 -0.001 0.000 2.507 334 Y HA 0.237 4.800 4.550 0.023 0.000 0.254 334 Y C 1.028 176.925 175.900 -0.005 0.000 1.171 334 Y CA 0.211 58.308 58.100 -0.005 0.000 1.238 334 Y CB 1.471 39.925 38.460 -0.011 0.000 1.148 334 Y HN 0.279 nan 8.280 nan 0.000 0.525 335 G N 0.412 109.268 108.800 0.094 0.000 2.137 335 G HA2 -0.258 3.715 3.960 0.023 0.000 0.237 335 G HA3 -0.258 3.715 3.960 0.023 0.000 0.237 335 G C 0.640 175.573 174.900 0.055 0.000 1.002 335 G CA 0.535 45.670 45.100 0.057 0.000 0.702 335 G HN 0.427 nan 8.290 nan 0.000 0.515 336 L N -0.606 120.655 121.223 0.063 0.000 2.463 336 L HA 0.335 4.689 4.340 0.023 0.000 0.219 336 L C 1.470 178.356 176.870 0.027 0.000 1.088 336 L CA -0.383 54.480 54.840 0.039 0.000 0.849 336 L CB -0.088 41.991 42.059 0.034 0.000 1.012 336 L HN 0.247 nan 8.230 nan 0.000 0.468 337 L N 1.472 122.714 121.223 0.032 0.000 2.540 337 L HA -0.046 4.307 4.340 0.023 0.000 0.276 337 L C 1.548 178.430 176.870 0.019 0.000 1.212 337 L CA 0.804 55.658 54.840 0.024 0.000 0.893 337 L CB 1.315 43.390 42.059 0.027 0.000 1.138 337 L HN 0.211 nan 8.230 nan 0.000 0.491 338 S N 3.846 119.555 115.700 0.015 0.000 2.368 338 S HA -0.137 4.347 4.470 0.023 0.000 0.225 338 S C 1.472 176.080 174.600 0.014 0.000 1.030 338 S CA 0.850 59.058 58.200 0.013 0.000 0.999 338 S CB -0.244 62.963 63.200 0.011 0.000 0.844 338 S HN 0.788 nan 8.310 nan 0.000 0.459 339 V N 0.333 120.255 119.914 0.015 0.000 2.508 339 V HA -0.232 3.901 4.120 0.023 0.000 0.141 339 V C 1.042 177.144 176.094 0.013 0.000 0.893 339 V CA 1.715 64.023 62.300 0.014 0.000 1.527 339 V CB -1.534 30.298 31.823 0.014 0.000 1.457 339 V HN 0.687 nan 8.190 nan 0.000 1.044 340 E N 0.086 120.293 120.200 0.012 0.000 2.474 340 E HA 0.045 4.408 4.350 0.023 0.000 0.195 340 E C 0.832 177.439 176.600 0.011 0.000 1.039 340 E CA 0.244 56.651 56.400 0.011 0.000 0.881 340 E CB 0.251 29.957 29.700 0.011 0.000 0.970 340 E HN 0.852 nan 8.360 nan 0.000 0.486 341 K N 2.213 122.620 120.400 0.012 0.000 2.448 341 K HA 0.022 4.356 4.320 0.023 0.000 0.278 341 K C -0.013 176.595 176.600 0.013 0.000 1.009 341 K CA 0.140 56.435 56.287 0.013 0.000 0.995 341 K CB 0.501 33.010 32.500 0.014 0.000 0.917 341 K HN -0.206 nan 8.250 nan 0.000 0.481 342 E N 3.137 123.344 120.200 0.012 0.000 2.202 342 E HA 0.128 4.492 4.350 0.023 0.000 0.272 342 E C -0.413 176.195 176.600 0.013 0.000 0.951 342 E CA -0.740 55.667 56.400 0.012 0.000 0.813 342 E CB 1.778 31.484 29.700 0.010 0.000 1.151 342 E HN 0.720 nan 8.360 nan 0.000 0.398 343 E N 0.846 121.054 120.200 0.013 0.000 2.057 343 E HA -0.052 4.312 4.350 0.023 0.000 0.190 343 E C 0.375 176.983 176.600 0.014 0.000 0.969 343 E CA 0.671 57.080 56.400 0.015 0.000 0.812 343 E CB 0.291 30.001 29.700 0.017 0.000 0.777 343 E HN 0.439 nan 8.360 nan 0.000 0.455 344 Q N 0.900 120.707 119.800 0.012 0.000 2.352 344 Q HA 0.116 4.470 4.340 0.023 0.000 0.260 344 Q C -0.354 175.652 176.000 0.009 0.000 0.976 344 Q CA 0.201 56.011 55.803 0.011 0.000 0.881 344 Q CB 0.668 29.412 28.738 0.010 0.000 1.235 344 Q HN -0.088 nan 8.270 nan 0.000 0.419 345 R N 0.000 120.505 120.500 0.009 0.000 2.786 345 R HA 0.000 4.354 4.340 0.023 0.000 0.208 345 R CA 0.000 56.104 56.100 0.007 0.000 0.921 345 R CB 0.000 30.304 30.300 0.007 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535