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 1oj4_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTQWPSPAKL NLFLYITGQR ADGYHTLQTL FQFLDYGDTI SIELRDDGDI DATA SEQUENCE RLLTPVEGVE HEDNLIVRAA RLLXKTAADS GRLPTGSGAN ISIDKRLPXG DATA SEQUENCE GGLGGGSSNA ATVLVALNHL WQCGLSXDEL AEXGLTLGAD VPVFVRGHAA DATA SEQUENCE FAEGVGEILT PVDPPEKWYL VAHPGVSIPT PVIFKDPELP RNTPKRSIET DATA SEQUENCE LLKCEFSNDC EVIARKRFRE VDAVLSWLLE YAPSRLTGTG ACVFAEFDTE DATA SEQUENCE SEARQVLEQA PEWLNGFVAK GVNLSPLHRA XL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.311 176.300 0.018 0.000 0.893 2 R CA 0.000 56.118 56.100 0.031 0.000 0.921 2 R CB 0.000 30.310 30.300 0.016 0.000 0.687 3 T N -1.040 113.551 114.554 0.063 0.000 2.912 3 T HA 0.626 4.985 4.350 0.015 0.000 0.288 3 T C -0.446 174.236 174.700 -0.031 0.000 1.030 3 T CA -1.000 61.090 62.100 -0.017 0.000 1.020 3 T CB 2.116 71.049 68.868 0.108 0.000 1.056 3 T HN 0.393 nan 8.240 nan 0.000 0.480 4 Q N 0.916 120.536 119.800 -0.298 0.000 2.353 4 Q HA 0.487 4.836 4.340 0.015 0.000 0.268 4 Q C -1.789 173.948 176.000 -0.438 0.000 1.045 4 Q CA -0.693 54.995 55.803 -0.192 0.000 0.811 4 Q CB 2.056 30.703 28.738 -0.151 0.000 1.305 4 Q HN 0.732 nan 8.270 nan 0.000 0.447 5 W N 2.960 124.187 121.300 -0.121 0.000 2.839 5 W HA 0.416 5.085 4.660 0.015 0.000 0.334 5 W C -2.415 174.019 176.519 -0.142 0.000 1.064 5 W CA -1.974 55.286 57.345 -0.141 0.000 1.236 5 W CB 0.954 30.319 29.460 -0.159 0.000 1.405 5 W HN 0.438 nan 8.180 nan 0.000 0.478 6 P HA 0.152 nan 4.420 nan 0.000 0.271 6 P C -0.205 177.078 177.300 -0.029 0.000 1.218 6 P CA -0.122 62.965 63.100 -0.021 0.000 0.780 6 P CB 1.252 32.924 31.700 -0.046 0.000 0.901 7 S N 2.550 118.204 115.700 -0.078 0.000 2.279 7 S HA 0.380 4.859 4.470 0.015 0.000 0.176 7 S C -2.665 171.861 174.600 -0.124 0.000 1.554 7 S CA -1.701 56.419 58.200 -0.134 0.000 1.242 7 S CB 0.035 63.141 63.200 -0.157 0.000 1.163 7 S HN 0.228 nan 8.310 nan 0.000 0.449 8 P HA 0.351 nan 4.420 nan 0.000 0.274 8 P C -0.295 177.114 177.300 0.181 0.000 1.237 8 P CA -0.317 62.835 63.100 0.086 0.000 0.793 8 P CB 0.743 32.542 31.700 0.164 0.000 0.977 9 A N 2.269 125.252 122.820 0.272 0.000 2.272 9 A HA 0.559 4.888 4.320 0.015 0.000 0.275 9 A C 0.266 178.147 177.584 0.494 0.000 1.096 9 A CA -0.057 52.189 52.037 0.348 0.000 0.822 9 A CB 0.033 19.220 19.000 0.312 0.000 1.088 9 A HN 0.616 nan 8.150 nan 0.000 0.495 10 K N -0.732 119.929 120.400 0.435 0.000 2.395 10 K HA 0.835 5.164 4.320 0.015 0.000 0.245 10 K C -1.357 175.230 176.600 -0.022 0.000 1.017 10 K CA -0.503 55.889 56.287 0.175 0.000 0.852 10 K CB 1.166 33.710 32.500 0.073 0.000 1.311 10 K HN 0.421 nan 8.250 nan 0.000 0.452 11 L N 1.131 122.206 121.223 -0.246 0.000 2.381 11 L HA 0.453 4.802 4.340 0.015 0.000 0.268 11 L C -1.111 175.467 176.870 -0.487 0.000 0.997 11 L CA -1.145 53.432 54.840 -0.438 0.000 0.818 11 L CB 2.232 43.752 42.059 -0.897 0.000 1.310 11 L HN 0.695 nan 8.230 nan 0.000 0.416 12 N N 2.594 121.025 118.700 -0.448 0.000 2.469 12 N HA 0.257 5.006 4.740 0.015 0.000 0.239 12 N C 1.022 176.296 175.510 -0.394 0.000 1.053 12 N CA -0.338 52.371 53.050 -0.568 0.000 0.937 12 N CB 1.013 39.192 38.487 -0.512 0.000 1.163 12 N HN 0.534 nan 8.380 nan 0.000 0.509 13 L N 1.248 122.181 121.223 -0.483 0.000 2.127 13 L HA -0.059 4.290 4.340 0.015 0.000 0.211 13 L C 0.087 176.893 176.870 -0.106 0.000 1.089 13 L CA 1.121 55.832 54.840 -0.215 0.000 0.757 13 L CB -0.504 41.440 42.059 -0.192 0.000 0.899 13 L HN 0.527 nan 8.230 nan 0.000 0.434 14 F N -1.785 117.925 119.950 -0.400 0.000 2.668 14 F HA 0.722 5.257 4.527 0.014 0.000 0.309 14 F C -1.383 174.053 175.800 -0.608 0.000 1.117 14 F CA -2.111 55.574 58.000 -0.525 0.000 0.951 14 F CB 1.390 39.968 39.000 -0.702 0.000 1.323 14 F HN -0.330 nan 8.300 nan 0.000 0.451 15 L N 3.201 124.166 121.223 -0.430 0.000 2.596 15 L HA 0.553 4.902 4.340 0.015 0.000 0.265 15 L C -2.340 174.246 176.870 -0.474 0.000 0.962 15 L CA -0.982 53.644 54.840 -0.357 0.000 0.891 15 L CB 1.343 43.257 42.059 -0.243 0.000 1.248 15 L HN 0.699 nan 8.230 nan 0.000 0.410 16 Y N 5.169 125.544 120.300 0.124 0.000 2.364 16 Y HA 0.649 5.207 4.550 0.014 0.000 0.340 16 Y C 0.089 176.045 175.900 0.093 0.000 0.975 16 Y CA -0.882 57.264 58.100 0.077 0.000 1.089 16 Y CB 2.048 40.532 38.460 0.040 0.000 1.192 16 Y HN 0.376 nan 8.280 nan 0.000 0.454 17 I N 2.826 123.540 120.570 0.240 0.000 2.312 17 I HA 0.152 4.331 4.170 0.015 0.000 0.290 17 I C 0.795 177.031 176.117 0.198 0.000 1.008 17 I CA -0.184 61.250 61.300 0.223 0.000 1.226 17 I CB 1.483 39.619 38.000 0.226 0.000 1.371 17 I HN 0.809 nan 8.210 nan 0.000 0.468 18 T N 1.060 115.720 114.554 0.176 0.000 3.044 18 T HA 0.484 4.843 4.350 0.015 0.000 0.250 18 T C 0.705 175.467 174.700 0.104 0.000 1.081 18 T CA 0.162 62.338 62.100 0.127 0.000 1.040 18 T CB 0.486 69.421 68.868 0.111 0.000 0.962 18 T HN 0.799 nan 8.240 nan 0.000 0.506 19 G N -0.351 108.522 108.800 0.121 0.000 2.317 19 G HA2 0.443 4.412 3.960 0.015 0.000 0.293 19 G HA3 0.443 4.412 3.960 0.015 0.000 0.293 19 G C -2.349 172.562 174.900 0.018 0.000 1.287 19 G CA -0.930 44.213 45.100 0.071 0.000 0.850 19 G HN 0.296 nan 8.290 nan 0.000 0.515 20 Q N 0.022 119.781 119.800 -0.068 0.000 2.323 20 Q HA 0.465 4.814 4.340 0.015 0.000 0.271 20 Q C 0.144 176.080 176.000 -0.107 0.000 1.048 20 Q CA -0.788 54.890 55.803 -0.208 0.000 0.792 20 Q CB 2.088 30.636 28.738 -0.317 0.000 1.280 20 Q HN 0.546 nan 8.270 nan 0.000 0.441 21 R N 0.479 120.928 120.500 -0.084 0.000 2.822 21 R HA 0.189 4.538 4.340 0.015 0.000 0.277 21 R C 1.036 177.315 176.300 -0.035 0.000 1.102 21 R CA 0.587 56.665 56.100 -0.037 0.000 1.207 21 R CB 0.348 30.642 30.300 -0.010 0.000 1.139 21 R HN 0.823 nan 8.270 nan 0.000 0.557 22 A N 1.313 124.120 122.820 -0.022 0.000 1.978 22 A HA -0.190 4.139 4.320 0.015 0.000 0.220 22 A C 1.229 178.808 177.584 -0.007 0.000 1.170 22 A CA 2.044 54.071 52.037 -0.016 0.000 0.636 22 A CB -0.431 18.561 19.000 -0.014 0.000 0.810 22 A HN 0.822 nan 8.150 nan 0.000 0.448 23 D N -2.529 117.874 120.400 0.005 0.000 2.325 23 D HA 0.294 4.944 4.640 0.015 0.000 0.225 23 D C 1.141 177.480 176.300 0.066 0.000 1.096 23 D CA 0.861 54.882 54.000 0.035 0.000 0.844 23 D CB -0.465 40.357 40.800 0.036 0.000 0.925 23 D HN 0.733 nan 8.370 nan 0.000 0.513 24 G N -0.329 108.477 108.800 0.009 0.000 2.225 24 G HA2 -0.330 3.639 3.960 0.015 0.000 0.254 24 G HA3 -0.330 3.639 3.960 0.015 0.000 0.254 24 G C 0.031 174.861 174.900 -0.117 0.000 0.988 24 G CA 0.069 45.137 45.100 -0.054 0.000 0.625 24 G HN 0.371 nan 8.290 nan 0.000 0.527 25 Y N 1.416 121.618 120.300 -0.163 0.000 2.550 25 Y HA 0.458 5.017 4.550 0.015 0.000 0.343 25 Y C 1.279 177.021 175.900 -0.264 0.000 1.245 25 Y CA 0.525 58.523 58.100 -0.171 0.000 1.462 25 Y CB 0.431 38.817 38.460 -0.123 0.000 1.340 25 Y HN 0.342 nan 8.280 nan 0.000 0.604 26 H N -0.495 118.462 119.070 -0.189 0.000 2.458 26 H HA 0.305 4.870 4.556 0.015 0.000 0.330 26 H C -0.129 175.186 175.328 -0.022 0.000 1.111 26 H CA -0.745 55.238 56.048 -0.109 0.000 1.245 26 H CB 0.822 30.491 29.762 -0.154 0.000 1.456 26 H HN 0.546 nan 8.280 nan 0.000 0.488 27 T N 2.024 116.647 114.554 0.114 0.000 2.897 27 T HA 0.590 4.949 4.350 0.015 0.000 0.294 27 T C -0.026 174.753 174.700 0.132 0.000 1.004 27 T CA -0.792 61.366 62.100 0.097 0.000 1.106 27 T CB 0.456 69.363 68.868 0.066 0.000 0.949 27 T HN 0.349 nan 8.240 nan 0.000 0.520 28 L N 1.147 122.431 121.223 0.103 0.000 2.359 28 L HA 0.593 4.943 4.340 0.015 0.000 0.256 28 L C -0.299 176.613 176.870 0.069 0.000 1.026 28 L CA -1.239 53.667 54.840 0.110 0.000 0.828 28 L CB 2.231 44.344 42.059 0.091 0.000 1.406 28 L HN 0.594 nan 8.230 nan 0.000 0.413 29 Q N 0.706 120.581 119.800 0.125 0.000 2.290 29 Q HA 0.551 4.900 4.340 0.015 0.000 0.269 29 Q C -1.236 174.889 176.000 0.208 0.000 1.016 29 Q CA -0.289 55.590 55.803 0.125 0.000 0.754 29 Q CB 2.901 31.874 28.738 0.391 0.000 1.247 29 Q HN 0.655 nan 8.270 nan 0.000 0.451 30 T N 1.572 116.066 114.554 -0.101 0.000 2.868 30 T HA 0.637 4.996 4.350 0.015 0.000 0.306 30 T C -2.133 172.177 174.700 -0.649 0.000 1.224 30 T CA -0.527 61.386 62.100 -0.311 0.000 1.012 30 T CB 1.450 70.072 68.868 -0.411 0.000 1.221 30 T HN 0.389 nan 8.240 nan 0.000 0.499 31 L N 3.649 124.175 121.223 -1.162 0.000 2.349 31 L HA 0.761 5.110 4.340 0.015 0.000 0.278 31 L C -1.730 174.663 176.870 -0.795 0.000 0.996 31 L CA -0.484 53.789 54.840 -0.944 0.000 0.825 31 L CB 0.757 41.962 42.059 -1.422 0.000 1.243 31 L HN 0.616 nan 8.230 nan 0.000 0.412 32 F N 3.608 123.267 119.950 -0.485 0.000 2.421 32 F HA 0.638 5.174 4.527 0.014 0.000 0.337 32 F C 0.287 175.746 175.800 -0.570 0.000 1.105 32 F CA -0.103 57.578 58.000 -0.532 0.000 1.049 32 F CB 1.598 40.244 39.000 -0.590 0.000 1.139 32 F HN 0.507 nan 8.300 nan 0.000 0.479 33 Q N 2.932 122.485 119.800 -0.411 0.000 2.359 33 Q HA 0.483 4.833 4.340 0.015 0.000 0.274 33 Q C -1.581 174.158 176.000 -0.435 0.000 1.074 33 Q CA -0.717 54.833 55.803 -0.421 0.000 0.810 33 Q CB 1.810 30.413 28.738 -0.225 0.000 1.342 33 Q HN 0.555 nan 8.270 nan 0.000 0.427 34 F N 1.818 121.740 119.950 -0.046 0.000 2.380 34 F HA 0.388 4.923 4.527 0.014 0.000 0.325 34 F C 0.118 175.927 175.800 0.015 0.000 1.136 34 F CA -0.599 57.404 58.000 0.005 0.000 1.171 34 F CB 0.666 39.683 39.000 0.029 0.000 1.230 34 F HN 0.283 nan 8.300 nan 0.000 0.554 35 L N 1.303 122.688 121.223 0.269 0.000 2.325 35 L HA 0.265 4.614 4.340 0.015 0.000 0.278 35 L C -0.207 176.794 176.870 0.218 0.000 1.023 35 L CA -0.787 54.178 54.840 0.209 0.000 0.811 35 L CB 1.262 43.467 42.059 0.244 0.000 1.249 35 L HN 0.514 nan 8.230 nan 0.000 0.431 36 D N 2.472 122.961 120.400 0.148 0.000 2.801 36 D HA 0.122 4.772 4.640 0.015 0.000 0.232 36 D C -1.261 175.161 176.300 0.202 0.000 1.128 36 D CA 0.483 54.552 54.000 0.115 0.000 1.003 36 D CB -0.479 40.338 40.800 0.029 0.000 1.110 36 D HN 0.357 nan 8.370 nan 0.000 0.477 37 Y N -0.524 119.795 120.300 0.031 0.000 2.457 37 Y HA 0.477 5.036 4.550 0.015 0.000 0.322 37 Y C -0.322 175.540 175.900 -0.063 0.000 1.218 37 Y CA -0.104 57.979 58.100 -0.028 0.000 1.116 37 Y CB 0.744 39.190 38.460 -0.025 0.000 1.335 37 Y HN 0.167 nan 8.280 nan 0.000 0.452 38 G N 3.444 111.980 108.800 -0.440 0.000 2.399 38 G HA2 0.216 4.185 3.960 0.015 0.000 0.256 38 G HA3 0.216 4.185 3.960 0.015 0.000 0.256 38 G C -1.875 172.822 174.900 -0.338 0.000 1.236 38 G CA -0.613 44.322 45.100 -0.275 0.000 0.914 38 G HN 0.498 nan 8.290 nan 0.000 0.482 39 D N -0.186 120.093 120.400 -0.202 0.000 2.423 39 D HA 0.598 5.247 4.640 0.015 0.000 0.255 39 D C -0.313 175.902 176.300 -0.141 0.000 1.174 39 D CA 0.212 54.108 54.000 -0.173 0.000 1.008 39 D CB 1.647 42.368 40.800 -0.131 0.000 1.101 39 D HN 0.367 nan 8.370 nan 0.000 0.516 40 T N 0.121 114.608 114.554 -0.112 0.000 2.881 40 T HA 0.572 4.931 4.350 0.015 0.000 0.290 40 T C -0.681 173.994 174.700 -0.042 0.000 1.000 40 T CA -0.585 61.471 62.100 -0.073 0.000 0.978 40 T CB 0.387 69.205 68.868 -0.083 0.000 0.997 40 T HN 0.175 nan 8.240 nan 0.000 0.443 41 I N 3.605 124.178 120.570 0.005 0.000 2.378 41 I HA 0.415 4.594 4.170 0.015 0.000 0.291 41 I C 0.127 176.303 176.117 0.099 0.000 0.992 41 I CA -0.599 60.712 61.300 0.018 0.000 1.154 41 I CB 2.061 40.046 38.000 -0.026 0.000 1.315 41 I HN 0.504 nan 8.210 nan 0.000 0.448 42 S N 6.795 122.529 115.700 0.057 0.000 2.475 42 S HA 0.683 5.162 4.470 0.015 0.000 0.298 42 S C -0.413 174.230 174.600 0.070 0.000 1.119 42 S CA -0.504 57.747 58.200 0.084 0.000 1.085 42 S CB 1.473 64.692 63.200 0.032 0.000 1.028 42 S HN 0.337 nan 8.310 nan 0.000 0.489 43 I N 2.068 122.707 120.570 0.115 0.000 2.545 43 I HA 0.426 4.606 4.170 0.015 0.000 0.292 43 I C -0.311 175.847 176.117 0.069 0.000 1.040 43 I CA -0.389 60.944 61.300 0.055 0.000 1.068 43 I CB 2.114 40.111 38.000 -0.006 0.000 1.251 43 I HN 0.538 nan 8.210 nan 0.000 0.424 44 E N 6.611 126.840 120.200 0.047 0.000 2.218 44 E HA 0.466 4.825 4.350 0.015 0.000 0.263 44 E C -1.288 175.355 176.600 0.072 0.000 0.879 44 E CA -0.669 55.766 56.400 0.058 0.000 0.762 44 E CB 1.634 31.362 29.700 0.048 0.000 1.166 44 E HN 0.508 nan 8.360 nan 0.000 0.415 45 L N 3.812 125.090 121.223 0.092 0.000 2.461 45 L HA 0.325 4.674 4.340 0.015 0.000 0.272 45 L C 0.733 177.680 176.870 0.129 0.000 1.197 45 L CA 0.170 55.098 54.840 0.147 0.000 0.836 45 L CB 0.453 42.614 42.059 0.171 0.000 1.105 45 L HN 0.514 nan 8.230 nan 0.000 0.477 46 R N 0.805 121.400 120.500 0.158 0.000 2.873 46 R HA 0.274 4.623 4.340 0.015 0.000 0.264 46 R C -0.553 175.792 176.300 0.074 0.000 1.026 46 R CA -0.703 55.457 56.100 0.100 0.000 1.002 46 R CB 1.427 31.783 30.300 0.092 0.000 1.174 46 R HN 0.666 nan 8.270 nan 0.000 0.488 47 D N -1.159 119.262 120.400 0.035 0.000 2.513 47 D HA -0.039 4.611 4.640 0.015 0.000 0.222 47 D C 0.082 176.372 176.300 -0.017 0.000 1.210 47 D CA -0.129 53.873 54.000 0.004 0.000 0.825 47 D CB 0.251 41.054 40.800 0.006 0.000 1.037 47 D HN 0.526 nan 8.370 nan 0.000 0.506 48 D N -0.531 119.863 120.400 -0.009 0.000 2.402 48 D HA 0.202 4.851 4.640 0.015 0.000 0.216 48 D C 1.620 177.902 176.300 -0.031 0.000 1.128 48 D CA 0.076 54.066 54.000 -0.018 0.000 0.833 48 D CB -0.169 40.628 40.800 -0.005 0.000 0.971 48 D HN 0.191 nan 8.370 nan 0.000 0.503 49 G N 0.352 109.121 108.800 -0.052 0.000 2.168 49 G HA2 -0.289 3.680 3.960 0.015 0.000 0.263 49 G HA3 -0.289 3.680 3.960 0.015 0.000 0.263 49 G C -0.127 174.753 174.900 -0.032 0.000 0.977 49 G CA 0.320 45.370 45.100 -0.084 0.000 0.659 49 G HN 0.524 nan 8.290 nan 0.000 0.533 50 D N 0.070 120.477 120.400 0.012 0.000 2.313 50 D HA 0.522 5.171 4.640 0.015 0.000 0.247 50 D C 0.383 176.742 176.300 0.099 0.000 1.094 50 D CA -0.439 53.588 54.000 0.044 0.000 0.925 50 D CB 0.537 41.360 40.800 0.038 0.000 1.188 50 D HN 0.000 nan 8.370 nan 0.000 0.430 51 I N 3.272 123.913 120.570 0.119 0.000 2.382 51 I HA 0.284 4.463 4.170 0.015 0.000 0.285 51 I C -0.030 176.199 176.117 0.187 0.000 1.007 51 I CA -0.464 60.931 61.300 0.158 0.000 1.142 51 I CB 0.928 39.023 38.000 0.158 0.000 1.289 51 I HN 0.212 nan 8.210 nan 0.000 0.453 52 R N 5.533 126.133 120.500 0.166 0.000 2.388 52 R HA 0.428 4.777 4.340 0.015 0.000 0.314 52 R C -0.772 175.645 176.300 0.195 0.000 0.959 52 R CA -0.963 55.269 56.100 0.220 0.000 0.851 52 R CB 2.314 32.681 30.300 0.112 0.000 1.168 52 R HN 0.344 nan 8.270 nan 0.000 0.472 53 L N 4.905 126.303 121.223 0.291 0.000 2.342 53 L HA 0.184 4.533 4.340 0.015 0.000 0.285 53 L C 0.412 177.363 176.870 0.136 0.000 1.095 53 L CA 0.306 55.195 54.840 0.082 0.000 0.843 53 L CB 0.479 42.457 42.059 -0.136 0.000 1.201 53 L HN 0.759 nan 8.230 nan 0.000 0.445 54 L N 3.161 124.427 121.223 0.072 0.000 2.418 54 L HA 0.106 4.455 4.340 0.015 0.000 0.218 54 L C 0.309 177.204 176.870 0.042 0.000 1.125 54 L CA 0.302 55.176 54.840 0.057 0.000 0.835 54 L CB -0.503 41.578 42.059 0.036 0.000 0.953 54 L HN 0.625 nan 8.230 nan 0.000 0.454 55 T N 1.331 115.903 114.554 0.030 0.000 2.772 55 T HA 0.379 4.738 4.350 0.015 0.000 0.288 55 T C -2.406 172.304 174.700 0.017 0.000 0.994 55 T CA -1.332 60.777 62.100 0.015 0.000 0.951 55 T CB 1.535 70.402 68.868 -0.003 0.000 0.933 55 T HN -0.151 nan 8.240 nan 0.000 0.447 56 P HA 0.297 nan 4.420 nan 0.000 0.271 56 P C -0.729 176.574 177.300 0.005 0.000 1.216 56 P CA -0.457 62.657 63.100 0.023 0.000 0.771 56 P CB 0.556 32.272 31.700 0.027 0.000 0.864 57 V N 3.229 123.141 119.914 -0.002 0.000 2.370 57 V HA 0.120 4.249 4.120 0.015 0.000 0.279 57 V C 0.673 176.765 176.094 -0.003 0.000 1.029 57 V CA -0.711 61.583 62.300 -0.011 0.000 0.870 57 V CB 0.804 32.611 31.823 -0.025 0.000 0.984 57 V HN 0.565 nan 8.190 nan 0.000 0.451 58 E N 4.227 124.427 120.200 -0.000 0.000 3.025 58 E HA 0.090 4.449 4.350 0.015 0.000 0.248 58 E C 1.270 177.874 176.600 0.006 0.000 0.938 58 E CA 1.407 57.810 56.400 0.005 0.000 0.958 58 E CB -0.292 29.412 29.700 0.007 0.000 0.898 58 E HN 1.093 nan 8.360 nan 0.000 0.537 59 G N 2.766 111.573 108.800 0.011 0.000 2.166 59 G HA2 -0.253 3.716 3.960 0.015 0.000 0.260 59 G HA3 -0.253 3.716 3.960 0.015 0.000 0.260 59 G C -0.062 174.845 174.900 0.012 0.000 0.986 59 G CA 0.234 45.341 45.100 0.013 0.000 0.683 59 G HN 0.577 nan 8.290 nan 0.000 0.527 60 V N 0.782 120.702 119.914 0.010 0.000 2.409 60 V HA 0.399 4.529 4.120 0.015 0.000 0.291 60 V C 0.452 176.557 176.094 0.019 0.000 1.020 60 V CA -1.069 61.236 62.300 0.008 0.000 0.848 60 V CB 1.646 33.466 31.823 -0.006 0.000 0.990 60 V HN 0.410 nan 8.190 nan 0.000 0.430 61 E N 2.930 123.147 120.200 0.028 0.000 2.398 61 E HA 0.082 4.441 4.350 0.015 0.000 0.263 61 E C 0.942 177.585 176.600 0.070 0.000 1.046 61 E CA -0.281 56.151 56.400 0.053 0.000 0.908 61 E CB 0.815 30.545 29.700 0.050 0.000 0.963 61 E HN 0.707 nan 8.360 nan 0.000 0.431 62 H N 2.897 121.968 119.070 0.002 0.000 2.267 62 H HA -0.209 4.357 4.556 0.016 0.000 0.291 62 H C 1.166 176.496 175.328 0.002 0.000 1.094 62 H CA 1.935 57.983 56.048 0.001 0.000 1.227 62 H CB 0.521 30.285 29.762 0.003 0.000 1.351 62 H HN 0.493 nan 8.280 nan 0.000 0.483 63 E N 0.222 120.507 120.200 0.142 0.000 2.347 63 E HA -0.079 4.280 4.350 0.015 0.000 0.196 63 E C 1.572 178.180 176.600 0.014 0.000 1.008 63 E CA 0.494 56.938 56.400 0.073 0.000 0.852 63 E CB -0.093 29.664 29.700 0.094 0.000 0.783 63 E HN 0.584 nan 8.360 nan 0.000 0.505 64 D N 0.287 120.693 120.400 0.010 0.000 2.333 64 D HA -0.052 4.597 4.640 0.015 0.000 0.208 64 D C 0.660 176.946 176.300 -0.025 0.000 0.984 64 D CA 0.096 54.096 54.000 -0.000 0.000 0.873 64 D CB -0.054 40.752 40.800 0.011 0.000 0.935 64 D HN 0.020 nan 8.370 nan 0.000 0.521 65 N N 1.322 119.989 118.700 -0.055 0.000 2.483 65 N HA -0.014 4.735 4.740 0.015 0.000 0.264 65 N C 1.279 176.739 175.510 -0.083 0.000 1.197 65 N CA -0.008 52.995 53.050 -0.078 0.000 0.927 65 N CB 1.070 39.484 38.487 -0.121 0.000 1.065 65 N HN 0.039 nan 8.380 nan 0.000 0.461 66 L N 4.200 125.383 121.223 -0.067 0.000 2.191 66 L HA -0.156 4.193 4.340 0.015 0.000 0.212 66 L C 2.093 178.911 176.870 -0.087 0.000 1.103 66 L CA 0.785 55.587 54.840 -0.063 0.000 0.769 66 L CB -0.124 41.903 42.059 -0.053 0.000 0.908 66 L HN 0.656 nan 8.230 nan 0.000 0.438 67 I N -1.237 119.267 120.570 -0.110 0.000 2.179 67 I HA -0.275 3.904 4.170 0.015 0.000 0.242 67 I C 2.331 178.372 176.117 -0.128 0.000 1.088 67 I CA 1.152 62.375 61.300 -0.129 0.000 1.357 67 I CB -0.228 37.691 38.000 -0.136 0.000 1.051 67 I HN -0.000 nan 8.210 nan 0.000 0.409 68 V N 0.607 120.429 119.914 -0.153 0.000 2.379 68 V HA -0.204 3.925 4.120 0.015 0.000 0.245 68 V C 2.493 178.548 176.094 -0.066 0.000 1.044 68 V CA 1.646 63.859 62.300 -0.145 0.000 1.036 68 V CB -0.739 30.912 31.823 -0.286 0.000 0.664 68 V HN 0.346 nan 8.190 nan 0.000 0.453 69 R N 0.388 120.853 120.500 -0.059 0.000 2.096 69 R HA -0.113 4.236 4.340 0.015 0.000 0.235 69 R C 2.446 178.735 176.300 -0.019 0.000 1.127 69 R CA 1.467 57.552 56.100 -0.025 0.000 0.968 69 R CB -0.605 29.682 30.300 -0.021 0.000 0.861 69 R HN 0.532 nan 8.270 nan 0.000 0.440 70 A N 1.411 124.207 122.820 -0.039 0.000 1.877 70 A HA -0.114 4.216 4.320 0.015 0.000 0.216 70 A C 2.411 179.982 177.584 -0.023 0.000 1.186 70 A CA 1.678 53.690 52.037 -0.041 0.000 0.620 70 A CB -0.729 18.225 19.000 -0.077 0.000 0.822 70 A HN 0.389 nan 8.150 nan 0.000 0.443 71 A N -0.186 122.617 122.820 -0.027 0.000 1.908 71 A HA -0.188 4.141 4.320 0.015 0.000 0.218 71 A C 2.262 179.930 177.584 0.139 0.000 1.181 71 A CA 1.595 53.657 52.037 0.041 0.000 0.627 71 A CB -0.493 18.526 19.000 0.032 0.000 0.818 71 A HN 0.554 nan 8.150 nan 0.000 0.445 72 R N -1.259 119.290 120.500 0.081 0.000 2.092 72 R HA -0.072 4.278 4.340 0.015 0.000 0.231 72 R C 2.104 178.440 176.300 0.060 0.000 1.119 72 R CA 1.295 57.439 56.100 0.074 0.000 0.970 72 R CB -0.561 29.767 30.300 0.046 0.000 0.864 72 R HN 0.495 nan 8.270 nan 0.000 0.440 73 L N 1.327 122.577 121.223 0.045 0.000 2.046 73 L HA -0.052 4.298 4.340 0.015 0.000 0.208 73 L C 1.041 177.941 176.870 0.051 0.000 1.077 73 L CA 1.343 56.203 54.840 0.034 0.000 0.747 73 L CB -0.536 41.534 42.059 0.018 0.000 0.896 73 L HN 0.035 nan 8.230 nan 0.000 0.432 77 T N 1.303 115.867 114.554 0.016 0.000 2.708 77 T HA -0.077 4.282 4.350 0.015 0.000 0.266 77 T C 1.797 176.505 174.700 0.013 0.000 1.037 77 T CA 1.727 63.835 62.100 0.015 0.000 1.146 77 T CB -0.389 68.492 68.868 0.022 0.000 0.865 77 T HN 0.427 nan 8.240 nan 0.000 0.435 78 A N 1.591 124.425 122.820 0.023 0.000 1.908 78 A HA 0.111 4.441 4.320 0.015 0.000 0.218 78 A C 2.663 180.240 177.584 -0.012 0.000 1.181 78 A CA 1.922 53.969 52.037 0.017 0.000 0.627 78 A CB -1.168 17.858 19.000 0.042 0.000 0.818 78 A HN 0.520 nan 8.150 nan 0.000 0.445 79 A N -0.145 122.657 122.820 -0.030 0.000 1.972 79 A HA -0.179 4.151 4.320 0.015 0.000 0.219 79 A C 1.692 179.260 177.584 -0.028 0.000 1.169 79 A CA 1.852 53.862 52.037 -0.045 0.000 0.635 79 A CB -0.594 18.370 19.000 -0.061 0.000 0.810 79 A HN 0.451 nan 8.150 nan 0.000 0.446 80 D N 0.030 120.420 120.400 -0.017 0.000 2.221 80 D HA -0.101 4.548 4.640 0.015 0.000 0.204 80 D C 1.899 178.193 176.300 -0.010 0.000 0.982 80 D CA 1.700 55.693 54.000 -0.012 0.000 0.857 80 D CB -0.117 40.679 40.800 -0.007 0.000 0.934 80 D HN 0.599 nan 8.370 nan 0.000 0.475 81 S N -1.767 113.928 115.700 -0.009 0.000 2.593 81 S HA 0.387 4.866 4.470 0.015 0.000 0.236 81 S C 1.413 176.007 174.600 -0.010 0.000 0.991 81 S CA 0.264 58.460 58.200 -0.006 0.000 0.963 81 S CB 0.660 63.860 63.200 -0.000 0.000 0.865 81 S HN 0.216 nan 8.310 nan 0.000 0.488 82 G N 1.997 110.786 108.800 -0.017 0.000 2.221 82 G HA2 -0.280 3.689 3.960 0.015 0.000 0.265 82 G HA3 -0.280 3.689 3.960 0.015 0.000 0.265 82 G C 0.539 175.426 174.900 -0.021 0.000 1.041 82 G CA 0.316 45.402 45.100 -0.023 0.000 0.807 82 G HN 0.560 nan 8.290 nan 0.000 0.502 83 R N -1.386 119.103 120.500 -0.017 0.000 2.432 83 R HA 0.335 4.685 4.340 0.015 0.000 0.260 83 R C 0.398 176.690 176.300 -0.014 0.000 0.935 83 R CA -0.290 55.806 56.100 -0.007 0.000 1.080 83 R CB 0.471 30.776 30.300 0.009 0.000 1.155 83 R HN 0.330 nan 8.270 nan 0.000 0.531 84 L N 1.969 123.162 121.223 -0.050 0.000 2.280 84 L HA 0.443 4.792 4.340 0.015 0.000 0.287 84 L C -2.473 174.316 176.870 -0.135 0.000 1.023 84 L CA -2.173 52.601 54.840 -0.109 0.000 0.819 84 L CB 1.131 43.088 42.059 -0.169 0.000 1.212 84 L HN -0.174 nan 8.230 nan 0.000 0.420 85 P HA 0.143 nan 4.420 nan 0.000 0.268 85 P C -0.648 176.554 177.300 -0.165 0.000 1.205 85 P CA -0.170 62.858 63.100 -0.119 0.000 0.771 85 P CB 0.277 31.924 31.700 -0.089 0.000 0.858 86 T N 2.117 116.601 114.554 -0.117 0.000 2.933 86 T HA 0.276 4.636 4.350 0.015 0.000 0.306 86 T C 1.485 176.108 174.700 -0.129 0.000 1.045 86 T CA 1.309 63.340 62.100 -0.115 0.000 1.143 86 T CB -0.193 68.630 68.868 -0.075 0.000 1.003 86 T HN 0.844 nan 8.240 nan 0.000 0.540 87 G N 2.834 111.548 108.800 -0.143 0.000 2.199 87 G HA2 -0.303 3.667 3.960 0.015 0.000 0.254 87 G HA3 -0.303 3.667 3.960 0.015 0.000 0.254 87 G C 0.447 175.237 174.900 -0.183 0.000 0.982 87 G CA 0.064 45.088 45.100 -0.127 0.000 0.632 87 G HN 0.839 nan 8.290 nan 0.000 0.529 88 S N 1.032 116.530 115.700 -0.336 0.000 2.575 88 S HA 0.479 4.958 4.470 0.015 0.000 0.295 88 S C 0.809 175.107 174.600 -0.503 0.000 1.267 88 S CA 0.825 58.654 58.200 -0.618 0.000 1.074 88 S CB 1.036 63.474 63.200 -1.270 0.000 0.829 88 S HN 1.657 nan 8.310 nan 0.000 0.497 89 G N 0.798 109.567 108.800 -0.052 0.000 2.663 89 G HA2 0.792 4.761 3.960 0.015 0.000 0.299 89 G HA3 0.792 4.761 3.960 0.015 0.000 0.299 89 G C -1.775 173.413 174.900 0.479 0.000 1.372 89 G CA -0.143 45.087 45.100 0.217 0.000 0.781 89 G HN 1.032 nan 8.290 nan 0.000 0.491 90 A N -0.204 122.806 122.820 0.316 0.000 2.582 90 A HA 0.694 5.024 4.320 0.015 0.000 0.297 90 A C -1.595 176.058 177.584 0.115 0.000 1.059 90 A CA -0.760 51.397 52.037 0.200 0.000 0.705 90 A CB 1.525 20.594 19.000 0.116 0.000 1.279 90 A HN 0.532 nan 8.150 nan 0.000 0.404 91 N N 0.661 119.407 118.700 0.077 0.000 2.438 91 N HA 0.729 5.478 4.740 0.015 0.000 0.282 91 N C -0.882 174.645 175.510 0.028 0.000 1.037 91 N CA -0.020 53.064 53.050 0.057 0.000 0.942 91 N CB 0.994 39.511 38.487 0.050 0.000 1.136 91 N HN 0.582 nan 8.380 nan 0.000 0.481 92 I N 0.402 120.982 120.570 0.018 0.000 2.545 92 I HA 0.421 4.600 4.170 0.015 0.000 0.292 92 I C -0.176 175.937 176.117 -0.008 0.000 1.040 92 I CA -0.760 60.531 61.300 -0.015 0.000 1.068 92 I CB 1.982 39.948 38.000 -0.056 0.000 1.251 92 I HN 0.453 nan 8.210 nan 0.000 0.424 93 S N 6.130 121.823 115.700 -0.011 0.000 2.595 93 S HA 0.817 5.296 4.470 0.015 0.000 0.281 93 S C -0.994 173.592 174.600 -0.023 0.000 1.117 93 S CA -0.745 57.449 58.200 -0.011 0.000 0.873 93 S CB 2.547 65.747 63.200 -0.001 0.000 1.108 93 S HN 0.651 nan 8.310 nan 0.000 0.477 94 I N 1.106 121.658 120.570 -0.030 0.000 2.619 94 I HA 0.489 4.669 4.170 0.015 0.000 0.292 94 I C -1.810 174.281 176.117 -0.042 0.000 1.100 94 I CA -0.509 60.766 61.300 -0.042 0.000 1.043 94 I CB 2.030 39.996 38.000 -0.057 0.000 1.239 94 I HN 0.808 nan 8.210 nan 0.000 0.420 95 D N 6.543 126.911 120.400 -0.053 0.000 2.428 95 D HA 0.179 4.828 4.640 0.015 0.000 0.221 95 D C -0.598 175.655 176.300 -0.079 0.000 1.123 95 D CA -0.231 53.732 54.000 -0.061 0.000 0.869 95 D CB 0.784 41.543 40.800 -0.069 0.000 1.032 95 D HN 0.339 nan 8.370 nan 0.000 0.506 96 K N 3.481 123.842 120.400 -0.065 0.000 2.273 96 K HA 0.245 4.574 4.320 0.015 0.000 0.287 96 K C 0.965 177.524 176.600 -0.069 0.000 1.089 96 K CA -0.260 55.987 56.287 -0.068 0.000 0.909 96 K CB 0.434 32.906 32.500 -0.047 0.000 1.123 96 K HN 0.246 nan 8.250 nan 0.000 0.473 97 R N 3.178 123.614 120.500 -0.107 0.000 2.225 97 R HA 0.181 4.530 4.340 0.015 0.000 0.194 97 R C 0.203 176.478 176.300 -0.042 0.000 0.957 97 R CA 0.024 56.056 56.100 -0.112 0.000 1.042 97 R CB 0.028 30.158 30.300 -0.282 0.000 1.004 97 R HN 0.445 nan 8.270 nan 0.000 0.509 98 L N 3.722 124.920 121.223 -0.042 0.000 2.417 98 L HA 0.211 4.560 4.340 0.015 0.000 0.268 98 L C -1.641 175.236 176.870 0.011 0.000 1.158 98 L CA -1.864 52.991 54.840 0.025 0.000 0.819 98 L CB 0.222 42.293 42.059 0.020 0.000 1.112 98 L HN -0.074 nan 8.230 nan 0.000 0.458 102 G N -0.227 108.553 108.800 -0.035 0.000 2.228 102 G HA2 0.214 4.184 3.960 0.015 0.000 0.270 102 G HA3 0.214 4.184 3.960 0.015 0.000 0.270 102 G C 2.118 177.019 174.900 0.002 0.000 0.976 102 G CA 1.629 46.710 45.100 -0.032 0.000 0.636 102 G HN 2.679 nan 8.290 nan 0.000 0.542 103 G N -1.278 107.534 108.800 0.018 0.000 2.141 103 G HA2 -0.182 3.787 3.960 0.015 0.000 0.231 103 G HA3 -0.182 3.787 3.960 0.015 0.000 0.231 103 G C 0.863 175.803 174.900 0.067 0.000 0.984 103 G CA 0.789 45.907 45.100 0.030 0.000 0.660 103 G HN 1.250 nan 8.290 nan 0.000 0.525 104 L N 0.130 121.414 121.223 0.101 0.000 2.585 104 L HA 0.401 4.750 4.340 0.015 0.000 0.226 104 L C 2.130 179.136 176.870 0.226 0.000 1.113 104 L CA 0.633 55.566 54.840 0.155 0.000 0.876 104 L CB 0.059 42.226 42.059 0.180 0.000 1.072 104 L HN 0.959 nan 8.230 nan 0.000 0.468 105 G N 0.389 109.309 108.800 0.200 0.000 2.198 105 G HA2 -0.291 3.678 3.960 0.015 0.000 0.260 105 G HA3 -0.291 3.678 3.960 0.015 0.000 0.260 105 G C 0.988 175.950 174.900 0.102 0.000 1.025 105 G CA 0.303 45.561 45.100 0.263 0.000 0.769 105 G HN 0.460 nan 8.290 nan 0.000 0.507 106 G N 0.407 109.228 108.800 0.035 0.000 2.491 106 G HA2 0.055 4.024 3.960 0.015 0.000 0.218 106 G HA3 0.055 4.024 3.960 0.015 0.000 0.218 106 G C 1.884 176.712 174.900 -0.119 0.000 1.180 106 G CA 1.814 46.878 45.100 -0.060 0.000 0.774 106 G HN 1.472 nan 8.290 nan 0.000 0.562 107 G N 0.391 109.154 108.800 -0.062 0.000 2.418 107 G HA2 -0.148 3.821 3.960 0.015 0.000 0.217 107 G HA3 -0.148 3.821 3.960 0.015 0.000 0.217 107 G C 2.153 176.999 174.900 -0.090 0.000 1.158 107 G CA 1.470 46.530 45.100 -0.067 0.000 0.771 107 G HN 0.434 nan 8.290 nan 0.000 0.545 108 S N 0.268 115.937 115.700 -0.052 0.000 2.382 108 S HA -0.119 4.360 4.470 0.015 0.000 0.228 108 S C 2.554 177.013 174.600 -0.235 0.000 1.027 108 S CA 1.359 59.547 58.200 -0.019 0.000 0.991 108 S CB -0.280 63.032 63.200 0.185 0.000 0.823 108 S HN 0.409 nan 8.310 nan 0.000 0.469 109 S N 1.691 116.997 115.700 -0.657 0.000 2.368 109 S HA -0.102 4.377 4.470 0.015 0.000 0.224 109 S C 1.655 175.971 174.600 -0.473 0.000 1.029 109 S CA 1.316 58.852 58.200 -1.107 0.000 0.988 109 S CB -0.569 61.859 63.200 -1.287 0.000 0.838 109 S HN 0.603 nan 8.310 nan 0.000 0.462 110 N N 1.039 119.553 118.700 -0.311 0.000 2.069 110 N HA -0.116 4.633 4.740 0.015 0.000 0.191 110 N C 2.059 177.459 175.510 -0.182 0.000 1.031 110 N CA 1.148 54.074 53.050 -0.208 0.000 0.852 110 N CB -0.342 38.053 38.487 -0.154 0.000 1.018 110 N HN 0.480 nan 8.380 nan 0.000 0.423 111 A N 1.287 124.016 122.820 -0.152 0.000 1.877 111 A HA -0.061 4.268 4.320 0.015 0.000 0.216 111 A C 2.361 179.876 177.584 -0.115 0.000 1.186 111 A CA 1.793 53.762 52.037 -0.114 0.000 0.620 111 A CB -0.907 18.054 19.000 -0.066 0.000 0.822 111 A HN 0.367 nan 8.150 nan 0.000 0.443 112 A N -1.239 121.520 122.820 -0.102 0.000 1.877 112 A HA -0.085 4.244 4.320 0.015 0.000 0.216 112 A C 2.317 179.827 177.584 -0.122 0.000 1.186 112 A CA 2.303 54.307 52.037 -0.055 0.000 0.620 112 A CB -1.325 17.715 19.000 0.067 0.000 0.822 112 A HN 0.419 nan 8.150 nan 0.000 0.443 113 T N -0.287 114.164 114.554 -0.170 0.000 2.720 113 T HA -0.126 4.233 4.350 0.015 0.000 0.268 113 T C 1.882 176.381 174.700 -0.334 0.000 1.037 113 T CA 1.620 63.592 62.100 -0.214 0.000 1.144 113 T CB -0.403 68.360 68.868 -0.174 0.000 0.864 113 T HN 0.157 nan 8.240 nan 0.000 0.444 114 V N 1.460 121.196 119.914 -0.296 0.000 2.295 114 V HA -0.129 4.000 4.120 0.015 0.000 0.246 114 V C 2.483 178.358 176.094 -0.365 0.000 1.049 114 V CA 1.466 63.555 62.300 -0.352 0.000 1.024 114 V CB -0.680 30.991 31.823 -0.253 0.000 0.648 114 V HN 0.441 nan 8.190 nan 0.000 0.447 115 L N -0.468 120.608 121.223 -0.247 0.000 1.989 115 L HA -0.185 4.164 4.340 0.015 0.000 0.211 115 L C 2.498 179.223 176.870 -0.242 0.000 1.071 115 L CA 1.463 56.187 54.840 -0.194 0.000 0.749 115 L CB -0.753 41.244 42.059 -0.103 0.000 0.890 115 L HN 0.199 nan 8.230 nan 0.000 0.431 116 V N -0.056 119.702 119.914 -0.260 0.000 2.295 116 V HA -0.282 3.847 4.120 0.015 0.000 0.246 116 V C 2.717 178.532 176.094 -0.466 0.000 1.049 116 V CA 1.821 63.953 62.300 -0.279 0.000 1.024 116 V CB -0.905 30.761 31.823 -0.263 0.000 0.648 116 V HN 0.485 nan 8.190 nan 0.000 0.447 117 A N -0.190 122.148 122.820 -0.803 0.000 1.858 117 A HA -0.137 4.192 4.320 0.015 0.000 0.216 117 A C 2.213 179.277 177.584 -0.867 0.000 1.190 117 A CA 1.785 52.961 52.037 -1.434 0.000 0.617 117 A CB -0.577 17.185 19.000 -2.064 0.000 0.827 117 A HN 0.480 nan 8.150 nan 0.000 0.443 118 L N -0.443 120.318 121.223 -0.769 0.000 2.093 118 L HA -0.194 4.155 4.340 0.015 0.000 0.208 118 L C 2.519 179.073 176.870 -0.527 0.000 1.085 118 L CA 1.567 55.857 54.840 -0.917 0.000 0.755 118 L CB -0.660 40.639 42.059 -1.266 0.000 0.904 118 L HN 0.556 nan 8.230 nan 0.000 0.435 119 N N -0.108 118.425 118.700 -0.279 0.000 2.104 119 N HA -0.283 4.466 4.740 0.015 0.000 0.190 119 N C 1.905 177.403 175.510 -0.021 0.000 1.024 119 N CA 1.765 54.778 53.050 -0.062 0.000 0.853 119 N CB -0.091 38.370 38.487 -0.043 0.000 1.008 119 N HN 0.356 nan 8.380 nan 0.000 0.424 120 H N -0.436 118.539 119.070 -0.158 0.000 2.299 120 H HA 0.105 4.671 4.556 0.016 0.000 0.302 120 H C 1.942 177.261 175.328 -0.014 0.000 1.078 120 H CA 1.820 57.836 56.048 -0.054 0.000 1.323 120 H CB -0.249 29.512 29.762 -0.002 0.000 1.381 120 H HN 0.198 nan 8.280 nan 0.000 0.498 121 L N -1.048 120.156 121.223 -0.033 0.000 2.093 121 L HA -0.167 4.182 4.340 0.015 0.000 0.208 121 L C 1.786 178.684 176.870 0.046 0.000 1.085 121 L CA 0.587 55.412 54.840 -0.026 0.000 0.755 121 L CB -0.338 41.662 42.059 -0.099 0.000 0.904 121 L HN 0.448 nan 8.230 nan 0.000 0.435 122 W N 0.222 121.492 121.300 -0.051 0.000 3.047 122 W HA 0.034 4.704 4.660 0.016 0.000 0.250 122 W C 0.834 177.316 176.519 -0.061 0.000 1.314 122 W CA -0.169 57.146 57.345 -0.049 0.000 1.540 122 W CB -0.670 28.762 29.460 -0.046 0.000 1.127 122 W HN 0.341 nan 8.180 nan 0.000 0.679 123 Q N -1.521 118.342 119.800 0.105 0.000 2.470 123 Q HA -0.240 4.110 4.340 0.015 0.000 0.294 123 Q C 1.021 177.052 176.000 0.053 0.000 1.356 123 Q CA 0.676 56.491 55.803 0.019 0.000 0.805 123 Q CB -2.216 26.520 28.738 -0.003 0.000 1.157 123 Q HN 0.224 nan 8.270 nan 0.000 0.431 124 C N -0.851 118.502 119.300 0.089 0.000 2.464 124 C HA 0.085 4.554 4.460 0.015 0.000 0.278 124 C C 1.915 176.932 174.990 0.045 0.000 1.375 124 C CA 0.793 59.858 59.018 0.080 0.000 1.761 124 C CB -0.802 27.010 27.740 0.120 0.000 1.944 124 C HN 1.007 nan 8.230 nan 0.000 0.509 125 G N 0.626 109.448 108.800 0.037 0.000 2.160 125 G HA2 -0.231 3.738 3.960 0.015 0.000 0.251 125 G HA3 -0.231 3.738 3.960 0.015 0.000 0.251 125 G C -0.001 174.918 174.900 0.033 0.000 1.008 125 G CA -0.056 45.062 45.100 0.030 0.000 0.724 125 G HN 0.541 nan 8.290 nan 0.000 0.514 126 L N 1.014 122.259 121.223 0.037 0.000 2.436 126 L HA 0.475 4.824 4.340 0.015 0.000 0.265 126 L C 1.556 178.447 176.870 0.035 0.000 1.168 126 L CA 0.138 54.998 54.840 0.033 0.000 0.815 126 L CB 0.948 43.026 42.059 0.033 0.000 1.109 126 L HN 0.478 nan 8.230 nan 0.000 0.462 130 E N 1.227 121.442 120.200 0.025 0.000 2.072 130 E HA -0.007 4.352 4.350 0.015 0.000 0.191 130 E C 2.157 178.768 176.600 0.019 0.000 0.985 130 E CA 0.711 57.123 56.400 0.020 0.000 0.801 130 E CB 0.200 29.912 29.700 0.021 0.000 0.750 130 E HN 0.248 nan 8.360 nan 0.000 0.452 131 L N 0.566 121.802 121.223 0.022 0.000 2.046 131 L HA -0.148 4.201 4.340 0.015 0.000 0.208 131 L C 2.595 179.476 176.870 0.018 0.000 1.077 131 L CA 0.990 55.840 54.840 0.016 0.000 0.747 131 L CB -0.497 41.569 42.059 0.012 0.000 0.896 131 L HN 0.148 nan 8.230 nan 0.000 0.432 132 A N -0.594 122.241 122.820 0.025 0.000 1.969 132 A HA -0.145 4.184 4.320 0.015 0.000 0.218 132 A C 1.438 179.028 177.584 0.010 0.000 1.169 132 A CA 0.545 52.595 52.037 0.021 0.000 0.635 132 A CB -0.346 18.667 19.000 0.022 0.000 0.810 132 A HN 0.444 nan 8.150 nan 0.000 0.445 136 L N 2.762 123.990 121.223 0.007 0.000 2.127 136 L HA 0.026 4.375 4.340 0.015 0.000 0.211 136 L C 2.886 179.759 176.870 0.005 0.000 1.089 136 L CA 3.192 58.034 54.840 0.003 0.000 0.757 136 L CB -0.733 41.321 42.059 -0.008 0.000 0.899 136 L HN 0.411 nan 8.230 nan 0.000 0.434 137 T N -3.758 110.798 114.554 0.003 0.000 3.007 137 T HA -0.119 4.240 4.350 0.015 0.000 0.270 137 T C 1.668 176.376 174.700 0.013 0.000 1.107 137 T CA 1.230 63.331 62.100 0.002 0.000 1.118 137 T CB -0.512 68.356 68.868 -0.000 0.000 0.889 137 T HN 0.419 nan 8.240 nan 0.000 0.506 138 L N 0.490 121.724 121.223 0.018 0.000 2.607 138 L HA 0.485 4.834 4.340 0.015 0.000 0.228 138 L C 1.191 178.086 176.870 0.042 0.000 1.123 138 L CA -0.046 54.809 54.840 0.024 0.000 0.890 138 L CB -0.188 41.879 42.059 0.013 0.000 1.103 138 L HN 0.604 nan 8.230 nan 0.000 0.468 139 G N -1.410 107.419 108.800 0.049 0.000 2.306 139 G HA2 0.186 4.155 3.960 0.015 0.000 0.340 139 G HA3 0.186 4.155 3.960 0.015 0.000 0.340 139 G C 0.235 175.176 174.900 0.069 0.000 1.630 139 G CA -0.387 44.758 45.100 0.074 0.000 0.937 139 G HN -0.106 nan 8.290 nan 0.000 0.693 140 A N 0.486 123.357 122.820 0.084 0.000 2.024 140 A HA 0.023 4.352 4.320 0.015 0.000 0.220 140 A C 1.895 179.489 177.584 0.018 0.000 1.164 140 A CA 2.561 54.634 52.037 0.059 0.000 0.643 140 A CB -0.243 18.816 19.000 0.098 0.000 0.806 140 A HN 0.629 nan 8.150 nan 0.000 0.451 141 D N -0.493 119.948 120.400 0.068 0.000 2.224 141 D HA -0.037 4.612 4.640 0.015 0.000 0.205 141 D C 2.008 178.340 176.300 0.054 0.000 0.965 141 D CA 0.946 54.953 54.000 0.011 0.000 0.852 141 D CB -0.251 40.687 40.800 0.231 0.000 0.947 141 D HN 0.237 nan 8.370 nan 0.000 0.494 142 V N 1.681 121.667 119.914 0.121 0.000 2.287 142 V HA -0.204 3.926 4.120 0.015 0.000 0.248 142 V C -0.620 175.532 176.094 0.096 0.000 1.053 142 V CA 1.780 64.174 62.300 0.158 0.000 1.027 142 V CB -1.488 30.385 31.823 0.084 0.000 0.646 142 V HN 0.161 nan 8.190 nan 0.000 0.447 143 P HA -0.112 nan 4.420 nan 0.000 0.218 143 P C 1.877 179.139 177.300 -0.062 0.000 1.148 143 P CA 1.252 64.340 63.100 -0.020 0.000 0.822 143 P CB -0.094 31.578 31.700 -0.047 0.000 0.784 144 V N -1.543 118.241 119.914 -0.218 0.000 2.295 144 V HA -0.231 3.898 4.120 0.015 0.000 0.246 144 V C 2.119 178.151 176.094 -0.104 0.000 1.049 144 V CA 1.781 63.864 62.300 -0.361 0.000 1.024 144 V CB -1.376 29.852 31.823 -0.991 0.000 0.648 144 V HN 0.030 nan 8.190 nan 0.000 0.447 145 F N -0.288 119.691 119.950 0.049 0.000 2.146 145 F HA -0.150 4.386 4.527 0.015 0.000 0.298 145 F C 2.353 178.196 175.800 0.071 0.000 1.096 145 F CA 1.444 59.517 58.000 0.123 0.000 1.275 145 F CB -0.467 38.575 39.000 0.070 0.000 1.008 145 F HN -0.065 nan 8.300 nan 0.000 0.480 146 V N 0.094 120.147 119.914 0.233 0.000 2.343 146 V HA -0.274 3.855 4.120 0.015 0.000 0.247 146 V C 2.202 178.422 176.094 0.211 0.000 1.051 146 V CA 1.856 64.269 62.300 0.188 0.000 1.036 146 V CB -0.538 31.346 31.823 0.102 0.000 0.654 146 V HN 0.253 nan 8.190 nan 0.000 0.451 147 R N -0.279 120.276 120.500 0.091 0.000 2.153 147 R HA 0.110 4.460 4.340 0.015 0.000 0.218 147 R C 1.858 178.028 176.300 -0.216 0.000 1.072 147 R CA 0.845 56.968 56.100 0.038 0.000 0.990 147 R CB -0.234 30.095 30.300 0.049 0.000 0.889 147 R HN 0.607 nan 8.270 nan 0.000 0.452 148 G N 0.466 109.045 108.800 -0.368 0.000 2.159 148 G HA2 -0.247 3.722 3.960 0.015 0.000 0.256 148 G HA3 -0.247 3.722 3.960 0.015 0.000 0.256 148 G C -0.225 174.354 174.900 -0.536 0.000 0.977 148 G CA 0.054 44.587 45.100 -0.945 0.000 0.652 148 G HN 0.409 nan 8.290 nan 0.000 0.531 149 H N -0.036 119.097 119.070 0.104 0.000 2.637 149 H HA 0.631 5.195 4.556 0.014 0.000 0.363 149 H C 0.637 176.044 175.328 0.132 0.000 1.131 149 H CA -0.230 55.927 56.048 0.182 0.000 1.183 149 H CB 1.790 31.570 29.762 0.030 0.000 1.637 149 H HN 0.549 nan 8.280 nan 0.000 0.531 150 A N 1.953 124.867 122.820 0.157 0.000 2.587 150 A HA 0.426 4.755 4.320 0.015 0.000 0.235 150 A C 0.073 177.646 177.584 -0.018 0.000 1.044 150 A CA 0.715 52.690 52.037 -0.103 0.000 0.754 150 A CB -0.207 18.765 19.000 -0.045 0.000 0.968 150 A HN 0.779 nan 8.150 nan 0.000 0.509 151 A N 1.735 124.523 122.820 -0.053 0.000 2.574 151 A HA 0.608 4.937 4.320 0.015 0.000 0.297 151 A C -0.868 176.784 177.584 0.114 0.000 1.062 151 A CA -0.524 51.535 52.037 0.036 0.000 0.686 151 A CB 0.783 19.765 19.000 -0.029 0.000 1.285 151 A HN 1.530 nan 8.150 nan 0.000 0.403 152 F N 2.305 122.257 119.950 0.003 0.000 2.404 152 F HA 0.678 5.215 4.527 0.016 0.000 0.345 152 F C 0.259 176.100 175.800 0.070 0.000 1.110 152 F CA -0.087 57.922 58.000 0.015 0.000 1.130 152 F CB 1.048 40.082 39.000 0.056 0.000 1.129 152 F HN 0.840 nan 8.300 nan 0.000 0.500 153 A N 6.229 128.693 122.820 -0.593 0.000 2.355 153 A HA 0.697 5.026 4.320 0.015 0.000 0.317 153 A C -1.023 176.207 177.584 -0.590 0.000 1.094 153 A CA -0.644 51.162 52.037 -0.384 0.000 0.764 153 A CB 1.045 20.050 19.000 0.008 0.000 1.230 153 A HN 0.853 nan 8.150 nan 0.000 0.448 154 E N 1.122 121.120 120.200 -0.336 0.000 2.476 154 E HA 0.769 5.129 4.350 0.015 0.000 0.246 154 E C 0.661 177.228 176.600 -0.056 0.000 0.872 154 E CA -0.829 55.457 56.400 -0.191 0.000 0.867 154 E CB 0.362 30.016 29.700 -0.078 0.000 1.533 154 E HN 1.720 nan 8.360 nan 0.000 0.399 155 G N 0.149 108.946 108.800 -0.005 0.000 2.556 155 G HA2 -0.345 3.624 3.960 0.015 0.000 0.283 155 G HA3 -0.345 3.624 3.960 0.015 0.000 0.283 155 G C 0.731 175.644 174.900 0.021 0.000 1.177 155 G CA 0.866 45.972 45.100 0.009 0.000 0.978 155 G HN 1.134 nan 8.290 nan 0.000 0.554 156 V N -1.689 118.238 119.914 0.022 0.000 3.421 156 V HA 0.633 4.763 4.120 0.015 0.000 0.316 156 V C 1.707 177.841 176.094 0.066 0.000 1.347 156 V CA 1.247 63.584 62.300 0.061 0.000 1.183 156 V CB -0.359 31.514 31.823 0.083 0.000 1.092 156 V HN 2.890 nan 8.190 nan 0.000 0.433 157 G N 1.306 110.126 108.800 0.032 0.000 2.192 157 G HA2 -0.223 3.746 3.960 0.015 0.000 0.193 157 G HA3 -0.223 3.746 3.960 0.015 0.000 0.193 157 G C 0.822 175.727 174.900 0.008 0.000 0.999 157 G CA 0.310 45.436 45.100 0.043 0.000 0.659 157 G HN 0.684 nan 8.290 nan 0.000 0.503 158 E N 0.826 121.022 120.200 -0.008 0.000 2.385 158 E HA 0.135 4.494 4.350 0.015 0.000 0.194 158 E C 0.949 177.534 176.600 -0.025 0.000 1.013 158 E CA 0.063 56.450 56.400 -0.022 0.000 0.866 158 E CB 0.031 29.715 29.700 -0.026 0.000 0.832 158 E HN 0.556 nan 8.360 nan 0.000 0.500 159 I N 2.758 123.313 120.570 -0.025 0.000 2.291 159 I HA 0.224 4.403 4.170 0.015 0.000 0.292 159 I C -0.084 176.022 176.117 -0.019 0.000 1.064 159 I CA -0.419 60.874 61.300 -0.011 0.000 1.269 159 I CB 0.684 38.688 38.000 0.006 0.000 1.418 159 I HN -0.073 nan 8.210 nan 0.000 0.485 160 L N 6.038 127.259 121.223 -0.003 0.000 2.325 160 L HA 0.617 4.966 4.340 0.015 0.000 0.278 160 L C -0.202 176.706 176.870 0.064 0.000 1.023 160 L CA -0.433 54.411 54.840 0.006 0.000 0.811 160 L CB 1.977 44.018 42.059 -0.031 0.000 1.249 160 L HN 0.461 nan 8.230 nan 0.000 0.431 161 T N 2.571 117.198 114.554 0.123 0.000 2.965 161 T HA 0.331 4.690 4.350 0.015 0.000 0.306 161 T C -2.667 172.107 174.700 0.124 0.000 0.991 161 T CA -1.100 61.086 62.100 0.142 0.000 1.001 161 T CB 1.895 70.906 68.868 0.237 0.000 0.984 161 T HN 0.295 nan 8.240 nan 0.000 0.446 162 P HA 0.321 nan 4.420 nan 0.000 0.268 162 P C -0.545 176.789 177.300 0.057 0.000 1.204 162 P CA -0.217 62.911 63.100 0.047 0.000 0.768 162 P CB 0.742 32.429 31.700 -0.022 0.000 0.842 163 V N -1.095 118.861 119.914 0.070 0.000 3.181 163 V HA 0.621 4.750 4.120 0.015 0.000 0.308 163 V C -0.993 175.143 176.094 0.070 0.000 1.214 163 V CA -0.950 61.390 62.300 0.066 0.000 1.053 163 V CB 2.312 34.184 31.823 0.082 0.000 1.069 163 V HN 0.326 nan 8.190 nan 0.000 0.441 164 D N 2.175 122.618 120.400 0.070 0.000 2.441 164 D HA 0.565 5.214 4.640 0.015 0.000 0.287 164 D C -2.356 173.996 176.300 0.087 0.000 1.198 164 D CA -1.119 52.927 54.000 0.076 0.000 0.894 164 D CB 0.974 41.814 40.800 0.067 0.000 1.070 164 D HN 0.701 nan 8.370 nan 0.000 0.499 165 P HA 0.375 nan 4.420 nan 0.000 0.276 165 P C -2.671 174.699 177.300 0.117 0.000 1.252 165 P CA -1.547 61.638 63.100 0.141 0.000 0.802 165 P CB 0.205 32.010 31.700 0.175 0.000 1.035 166 P HA 0.097 nan 4.420 nan 0.000 0.265 166 P C -0.457 176.895 177.300 0.087 0.000 1.193 166 P CA 0.521 63.671 63.100 0.083 0.000 0.765 166 P CB 0.221 31.958 31.700 0.061 0.000 0.823 167 E N 3.205 123.437 120.200 0.053 0.000 2.130 167 E HA 0.209 4.568 4.350 0.015 0.000 0.284 167 E C 0.082 176.659 176.600 -0.037 0.000 1.018 167 E CA -0.556 55.858 56.400 0.024 0.000 0.817 167 E CB 0.862 30.561 29.700 -0.002 0.000 1.078 167 E HN 0.289 nan 8.360 nan 0.000 0.396 168 K N 2.075 122.402 120.400 -0.123 0.000 2.316 168 K HA 0.415 4.744 4.320 0.015 0.000 0.234 168 K C -0.692 175.597 176.600 -0.519 0.000 1.054 168 K CA -0.866 55.255 56.287 -0.277 0.000 0.879 168 K CB 1.172 33.433 32.500 -0.399 0.000 1.252 168 K HN 0.341 nan 8.250 nan 0.000 0.471 169 W N 0.520 121.595 121.300 -0.375 0.000 2.438 169 W HA 0.356 5.021 4.660 0.008 0.000 0.324 169 W C -0.516 175.791 176.519 -0.353 0.000 1.119 169 W CA -0.069 57.141 57.345 -0.225 0.000 1.221 169 W CB 0.723 30.164 29.460 -0.032 0.000 1.253 169 W HN 0.361 nan 8.180 nan 0.000 0.555 170 Y N 2.452 122.983 120.300 0.384 0.000 2.462 170 Y HA 0.524 5.085 4.550 0.018 0.000 0.346 170 Y C -0.454 175.596 175.900 0.251 0.000 0.976 170 Y CA -1.308 56.981 58.100 0.314 0.000 1.044 170 Y CB 1.585 40.110 38.460 0.108 0.000 1.230 170 Y HN 0.135 nan 8.280 nan 0.000 0.455 171 L N 3.862 125.351 121.223 0.442 0.000 2.280 171 L HA 0.697 5.046 4.340 0.015 0.000 0.287 171 L C -1.486 175.398 176.870 0.022 0.000 1.023 171 L CA -0.797 54.146 54.840 0.172 0.000 0.819 171 L CB 0.588 42.801 42.059 0.256 0.000 1.212 171 L HN 0.486 nan 8.230 nan 0.000 0.420 172 V N 5.121 124.817 119.914 -0.364 0.000 2.370 172 V HA 0.692 4.821 4.120 0.015 0.000 0.283 172 V C 0.323 176.175 176.094 -0.403 0.000 1.023 172 V CA -0.384 61.638 62.300 -0.463 0.000 0.857 172 V CB 1.201 32.440 31.823 -0.973 0.000 0.985 172 V HN 0.871 nan 8.190 nan 0.000 0.443 173 A N 4.227 126.962 122.820 -0.141 0.000 2.354 173 A HA 0.925 5.254 4.320 0.015 0.000 0.321 173 A C -0.540 177.080 177.584 0.060 0.000 1.125 173 A CA -0.558 51.432 52.037 -0.079 0.000 0.799 173 A CB 1.312 20.260 19.000 -0.086 0.000 1.293 173 A HN 1.131 nan 8.150 nan 0.000 0.452 174 H N 0.707 119.786 119.070 0.016 0.000 3.149 174 H HA 0.339 4.904 4.556 0.015 0.000 0.334 174 H C -2.924 172.464 175.328 0.099 0.000 1.000 174 H CA -1.536 54.547 56.048 0.058 0.000 1.415 174 H CB 2.099 31.906 29.762 0.075 0.000 1.819 174 H HN 0.380 nan 8.280 nan 0.000 0.486 175 P HA 0.075 nan 4.420 nan 0.000 0.233 175 P C 1.067 178.510 177.300 0.238 0.000 1.167 175 P CA 2.017 65.268 63.100 0.251 0.000 0.770 175 P CB 0.492 32.373 31.700 0.302 0.000 0.837 176 G N -1.155 107.850 108.800 0.342 0.000 2.316 176 G HA2 -0.205 3.764 3.960 0.015 0.000 0.203 176 G HA3 -0.205 3.764 3.960 0.015 0.000 0.203 176 G C -0.060 174.934 174.900 0.158 0.000 0.999 176 G CA -0.043 45.231 45.100 0.289 0.000 0.649 176 G HN 0.404 nan 8.290 nan 0.000 0.489 177 V N 2.130 122.109 119.914 0.107 0.000 2.637 177 V HA 0.617 4.746 4.120 0.015 0.000 0.296 177 V C 0.751 176.809 176.094 -0.060 0.000 1.046 177 V CA 0.844 63.160 62.300 0.027 0.000 1.066 177 V CB 1.621 33.455 31.823 0.017 0.000 0.968 177 V HN 0.897 nan 8.190 nan 0.000 0.483 178 S N 7.539 123.204 115.700 -0.057 0.000 2.404 178 S HA 0.488 4.967 4.470 0.015 0.000 0.309 178 S C -0.431 174.086 174.600 -0.139 0.000 1.076 178 S CA -0.729 57.421 58.200 -0.084 0.000 1.095 178 S CB -0.111 63.069 63.200 -0.032 0.000 0.972 178 S HN 0.584 nan 8.310 nan 0.000 0.484 179 I N 7.032 127.457 120.570 -0.242 0.000 2.312 179 I HA 0.301 4.480 4.170 0.015 0.000 0.291 179 I C -2.066 173.983 176.117 -0.114 0.000 1.031 179 I CA -2.289 58.836 61.300 -0.291 0.000 1.293 179 I CB 1.098 38.789 38.000 -0.514 0.000 1.403 179 I HN 0.426 nan 8.210 nan 0.000 0.484 180 P HA 0.135 nan 4.420 nan 0.000 0.271 180 P C 0.805 178.112 177.300 0.012 0.000 1.220 180 P CA -0.178 62.927 63.100 0.007 0.000 0.768 180 P CB 0.770 32.494 31.700 0.039 0.000 0.848 181 T N 5.022 119.590 114.554 0.024 0.000 2.620 181 T HA -0.138 4.221 4.350 0.015 0.000 0.267 181 T C -0.720 174.043 174.700 0.106 0.000 1.044 181 T CA 2.175 64.307 62.100 0.053 0.000 1.161 181 T CB -1.717 67.221 68.868 0.117 0.000 0.862 181 T HN 0.548 nan 8.240 nan 0.000 0.438 182 P HA -0.006 nan 4.420 nan 0.000 0.219 182 P C 1.579 178.941 177.300 0.103 0.000 1.146 182 P CA 0.714 63.889 63.100 0.124 0.000 0.808 182 P CB -0.294 31.449 31.700 0.072 0.000 0.779 183 V N 0.264 120.224 119.914 0.077 0.000 2.407 183 V HA -0.200 3.930 4.120 0.015 0.000 0.248 183 V C 2.598 178.727 176.094 0.057 0.000 1.055 183 V CA 1.427 63.777 62.300 0.083 0.000 1.049 183 V CB -0.891 31.011 31.823 0.132 0.000 0.662 183 V HN 0.006 nan 8.190 nan 0.000 0.455 184 I N -0.835 119.729 120.570 -0.011 0.000 2.233 184 I HA -0.133 4.046 4.170 0.015 0.000 0.243 184 I C 2.331 178.345 176.117 -0.172 0.000 1.093 184 I CA 1.736 62.963 61.300 -0.121 0.000 1.380 184 I CB -1.191 36.642 38.000 -0.277 0.000 1.067 184 I HN 0.256 nan 8.210 nan 0.000 0.413 185 F N 1.081 120.961 119.950 -0.117 0.000 2.333 185 F HA -0.187 4.349 4.527 0.015 0.000 0.300 185 F C 2.142 177.894 175.800 -0.080 0.000 1.083 185 F CA 0.920 58.774 58.000 -0.244 0.000 1.395 185 F CB -0.086 38.756 39.000 -0.263 0.000 1.056 185 F HN -0.012 nan 8.300 nan 0.000 0.529 186 K N -0.347 120.147 120.400 0.157 0.000 2.374 186 K HA -0.020 4.310 4.320 0.015 0.000 0.196 186 K C 0.136 176.792 176.600 0.093 0.000 1.023 186 K CA -0.038 56.332 56.287 0.138 0.000 1.103 186 K CB 0.012 32.574 32.500 0.104 0.000 0.848 186 K HN -0.055 nan 8.250 nan 0.000 0.528 187 D N 0.702 121.138 120.400 0.060 0.000 2.425 187 D HA -0.015 4.635 4.640 0.015 0.000 0.247 187 D C -1.793 174.537 176.300 0.051 0.000 1.147 187 D CA -1.440 52.582 54.000 0.037 0.000 0.879 187 D CB 1.409 42.214 40.800 0.008 0.000 1.179 187 D HN -0.064 nan 8.370 nan 0.000 0.456 188 P HA -0.087 nan 4.420 nan 0.000 0.218 188 P C 0.538 177.862 177.300 0.040 0.000 1.148 188 P CA 1.035 64.162 63.100 0.044 0.000 0.822 188 P CB 0.313 32.030 31.700 0.029 0.000 0.784 189 E N -1.269 118.947 120.200 0.026 0.000 2.489 189 E HA 0.049 4.408 4.350 0.015 0.000 0.193 189 E C 0.396 177.011 176.600 0.025 0.000 1.057 189 E CA -0.428 55.985 56.400 0.022 0.000 0.866 189 E CB -0.260 29.445 29.700 0.008 0.000 0.916 189 E HN 0.109 nan 8.360 nan 0.000 0.500 190 L N 2.320 123.561 121.223 0.029 0.000 2.540 190 L HA 0.088 4.438 4.340 0.015 0.000 0.276 190 L C -2.410 174.493 176.870 0.055 0.000 1.212 190 L CA -1.399 53.454 54.840 0.022 0.000 0.893 190 L CB 0.303 42.364 42.059 0.003 0.000 1.138 190 L HN -0.210 nan 8.230 nan 0.000 0.491 191 P HA 0.171 nan 4.420 nan 0.000 0.267 191 P C -0.833 176.534 177.300 0.112 0.000 1.205 191 P CA 0.220 63.363 63.100 0.071 0.000 0.765 191 P CB 0.433 32.172 31.700 0.065 0.000 0.828 192 R N 2.331 122.905 120.500 0.124 0.000 2.569 192 R HA 0.133 4.483 4.340 0.015 0.000 0.422 192 R C 0.332 176.703 176.300 0.118 0.000 0.980 192 R CA -0.078 56.123 56.100 0.167 0.000 1.164 192 R CB 0.128 30.548 30.300 0.200 0.000 1.520 192 R HN 0.424 nan 8.270 nan 0.000 0.567 193 N N -0.332 118.421 118.700 0.089 0.000 2.299 193 N HA 0.009 4.758 4.740 0.015 0.000 0.246 193 N C -0.574 174.965 175.510 0.048 0.000 1.254 193 N CA -0.278 52.808 53.050 0.061 0.000 0.879 193 N CB 0.524 39.038 38.487 0.044 0.000 1.214 193 N HN -0.236 nan 8.380 nan 0.000 0.510 194 T N 3.317 117.910 114.554 0.065 0.000 2.853 194 T HA 0.195 4.554 4.350 0.015 0.000 0.298 194 T C -2.513 172.195 174.700 0.013 0.000 0.978 194 T CA -0.372 61.748 62.100 0.033 0.000 1.152 194 T CB 0.864 69.777 68.868 0.075 0.000 0.914 194 T HN 0.160 nan 8.240 nan 0.000 0.539 195 P HA 0.123 nan 4.420 nan 0.000 0.265 195 P C -0.167 177.119 177.300 -0.025 0.000 1.193 195 P CA -0.218 62.868 63.100 -0.024 0.000 0.765 195 P CB 0.414 32.087 31.700 -0.045 0.000 0.823 196 K N 3.750 124.158 120.400 0.013 0.000 2.412 196 K HA 0.201 4.531 4.320 0.015 0.000 0.281 196 K C 0.477 177.086 176.600 0.014 0.000 1.027 196 K CA 0.262 56.574 56.287 0.042 0.000 0.989 196 K CB 0.443 32.982 32.500 0.064 0.000 0.935 196 K HN 0.394 nan 8.250 nan 0.000 0.475 197 R N 0.484 120.994 120.500 0.016 0.000 2.912 197 R HA 0.271 4.620 4.340 0.015 0.000 0.262 197 R C -0.455 175.840 176.300 -0.009 0.000 1.057 197 R CA -0.834 55.249 56.100 -0.028 0.000 0.981 197 R CB 1.792 32.028 30.300 -0.106 0.000 1.201 197 R HN 0.748 nan 8.270 nan 0.000 0.484 198 S N 0.094 115.764 115.700 -0.050 0.000 2.603 198 S HA 0.163 4.642 4.470 0.015 0.000 0.268 198 S C 1.468 175.960 174.600 -0.181 0.000 1.317 198 S CA -0.621 57.528 58.200 -0.085 0.000 1.012 198 S CB 0.463 63.623 63.200 -0.066 0.000 0.926 198 S HN 0.589 nan 8.310 nan 0.000 0.539 199 I N 0.857 121.236 120.570 -0.319 0.000 2.194 199 I HA -0.207 3.972 4.170 0.015 0.000 0.246 199 I C 2.877 178.879 176.117 -0.191 0.000 1.093 199 I CA 1.918 62.943 61.300 -0.458 0.000 1.355 199 I CB -0.468 37.220 38.000 -0.521 0.000 1.046 199 I HN 0.884 nan 8.210 nan 0.000 0.413 200 E N 0.708 120.837 120.200 -0.119 0.000 2.058 200 E HA -0.232 4.127 4.350 0.015 0.000 0.194 200 E C 2.101 178.680 176.600 -0.036 0.000 0.997 200 E CA 2.152 58.521 56.400 -0.052 0.000 0.801 200 E CB 0.023 29.699 29.700 -0.039 0.000 0.746 200 E HN 0.427 nan 8.360 nan 0.000 0.450 201 T N 1.663 116.181 114.554 -0.059 0.000 2.708 201 T HA -0.140 4.220 4.350 0.015 0.000 0.266 201 T C 1.971 176.634 174.700 -0.062 0.000 1.037 201 T CA 1.283 63.349 62.100 -0.058 0.000 1.146 201 T CB -0.226 68.596 68.868 -0.077 0.000 0.865 201 T HN 0.159 nan 8.240 nan 0.000 0.435 202 L N 0.393 121.553 121.223 -0.106 0.000 2.083 202 L HA -0.023 4.326 4.340 0.015 0.000 0.209 202 L C 2.400 179.307 176.870 0.063 0.000 1.083 202 L CA 1.007 55.745 54.840 -0.169 0.000 0.752 202 L CB -0.556 41.331 42.059 -0.286 0.000 0.899 202 L HN 0.256 nan 8.230 nan 0.000 0.433 203 L N -0.060 121.259 121.223 0.161 0.000 2.291 203 L HA -0.154 4.195 4.340 0.015 0.000 0.214 203 L C 2.415 179.453 176.870 0.280 0.000 1.120 203 L CA 1.081 56.131 54.840 0.351 0.000 0.799 203 L CB -0.289 41.901 42.059 0.220 0.000 0.925 203 L HN 0.371 nan 8.230 nan 0.000 0.446 204 K N -1.238 119.246 120.400 0.139 0.000 2.352 204 K HA 0.071 4.400 4.320 0.015 0.000 0.194 204 K C 0.927 177.563 176.600 0.059 0.000 1.038 204 K CA -0.086 56.243 56.287 0.071 0.000 1.023 204 K CB -0.153 32.364 32.500 0.029 0.000 0.840 204 K HN 0.144 nan 8.250 nan 0.000 0.519 205 C N 3.024 122.377 119.300 0.088 0.000 2.604 205 C HA 0.125 4.594 4.460 0.015 0.000 0.396 205 C C 0.648 175.734 174.990 0.159 0.000 1.282 205 C CA -0.563 58.495 59.018 0.068 0.000 2.292 205 C CB 0.307 28.042 27.740 -0.008 0.000 2.633 205 C HN 0.576 nan 8.230 nan 0.000 0.620 206 E N 2.411 122.675 120.200 0.106 0.000 2.452 206 E HA 0.060 4.419 4.350 0.015 0.000 0.261 206 E C -0.951 175.879 176.600 0.383 0.000 0.987 206 E CA 0.086 56.567 56.400 0.135 0.000 0.926 206 E CB 0.304 30.051 29.700 0.078 0.000 0.934 206 E HN 0.531 nan 8.360 nan 0.000 0.452 207 F N 2.658 122.698 119.950 0.151 0.000 2.427 207 F HA 0.213 4.750 4.527 0.017 0.000 0.352 207 F C 0.828 176.734 175.800 0.176 0.000 1.100 207 F CA -0.718 57.423 58.000 0.235 0.000 1.191 207 F CB 1.074 40.250 39.000 0.293 0.000 1.128 207 F HN 0.426 nan 8.300 nan 0.000 0.533 208 S N 2.357 118.259 115.700 0.337 0.000 2.638 208 S HA 0.555 5.034 4.470 0.015 0.000 0.274 208 S C -1.388 173.184 174.600 -0.047 0.000 1.157 208 S CA -1.035 57.262 58.200 0.161 0.000 0.826 208 S CB 2.515 65.831 63.200 0.194 0.000 1.139 208 S HN 0.482 nan 8.310 nan 0.000 0.474 209 N N 0.305 118.976 118.700 -0.048 0.000 2.483 209 N HA 0.332 5.081 4.740 0.015 0.000 0.267 209 N C -0.434 175.041 175.510 -0.059 0.000 0.998 209 N CA -0.409 52.572 53.050 -0.116 0.000 0.918 209 N CB 1.606 40.035 38.487 -0.095 0.000 1.215 209 N HN 0.616 nan 8.380 nan 0.000 0.500 210 D N 1.889 122.264 120.400 -0.042 0.000 2.263 210 D HA -0.072 4.577 4.640 0.015 0.000 0.208 210 D C 1.266 177.542 176.300 -0.039 0.000 0.971 210 D CA 0.942 54.952 54.000 0.016 0.000 0.867 210 D CB 0.128 40.974 40.800 0.076 0.000 0.929 210 D HN 0.547 nan 8.370 nan 0.000 0.492 211 C N 0.271 119.511 119.300 -0.100 0.000 2.481 211 C HA 0.014 4.483 4.460 0.015 0.000 0.275 211 C C 2.466 177.404 174.990 -0.087 0.000 1.419 211 C CA -0.354 58.577 59.018 -0.145 0.000 1.773 211 C CB -0.677 26.918 27.740 -0.240 0.000 1.862 211 C HN 0.407 nan 8.230 nan 0.000 0.530 212 E N 1.007 121.170 120.200 -0.062 0.000 2.085 212 E HA -0.227 4.132 4.350 0.015 0.000 0.194 212 E C 2.167 178.759 176.600 -0.014 0.000 0.994 212 E CA 1.515 57.892 56.400 -0.039 0.000 0.801 212 E CB -0.136 29.538 29.700 -0.043 0.000 0.743 212 E HN 0.393 nan 8.360 nan 0.000 0.453 213 V N 0.814 120.721 119.914 -0.011 0.000 2.332 213 V HA -0.244 3.885 4.120 0.015 0.000 0.248 213 V C 2.089 178.186 176.094 0.004 0.000 1.055 213 V CA 1.592 63.891 62.300 -0.001 0.000 1.038 213 V CB -0.318 31.506 31.823 0.001 0.000 0.651 213 V HN 0.345 nan 8.190 nan 0.000 0.450 214 I N 0.673 121.241 120.570 -0.003 0.000 2.202 214 I HA -0.109 4.070 4.170 0.015 0.000 0.242 214 I C 2.800 178.952 176.117 0.058 0.000 1.091 214 I CA 1.799 63.103 61.300 0.006 0.000 1.368 214 I CB -2.033 35.955 38.000 -0.020 0.000 1.058 214 I HN 0.374 nan 8.210 nan 0.000 0.410 215 A N 0.866 123.729 122.820 0.072 0.000 1.908 215 A HA -0.209 4.120 4.320 0.015 0.000 0.218 215 A C 2.504 180.211 177.584 0.205 0.000 1.181 215 A CA 1.449 53.592 52.037 0.177 0.000 0.627 215 A CB -0.562 18.476 19.000 0.063 0.000 0.818 215 A HN 0.328 nan 8.150 nan 0.000 0.445 216 R N -0.671 119.890 120.500 0.100 0.000 2.066 216 R HA -0.087 4.262 4.340 0.015 0.000 0.232 216 R C 2.357 178.694 176.300 0.062 0.000 1.131 216 R CA 1.521 57.672 56.100 0.084 0.000 0.955 216 R CB -0.276 30.049 30.300 0.042 0.000 0.851 216 R HN 0.475 nan 8.270 nan 0.000 0.432 217 K N 0.250 120.668 120.400 0.029 0.000 2.057 217 K HA -0.089 4.240 4.320 0.015 0.000 0.207 217 K C 1.976 178.537 176.600 -0.065 0.000 1.049 217 K CA 1.102 57.382 56.287 -0.012 0.000 0.931 217 K CB 0.192 32.680 32.500 -0.020 0.000 0.714 217 K HN 0.023 nan 8.250 nan 0.000 0.440 218 R N -0.649 119.787 120.500 -0.108 0.000 2.246 218 R HA 0.070 4.419 4.340 0.015 0.000 0.199 218 R C 0.064 175.958 176.300 -0.677 0.000 0.984 218 R CA 0.472 56.339 56.100 -0.389 0.000 1.015 218 R CB 0.218 30.221 30.300 -0.495 0.000 0.930 218 R HN 0.049 nan 8.270 nan 0.000 0.475 219 F N 0.277 120.231 119.950 0.007 0.000 2.532 219 F HA 0.349 4.885 4.527 0.016 0.000 0.365 219 F C 1.384 177.203 175.800 0.032 0.000 1.112 219 F CA -0.998 57.014 58.000 0.020 0.000 1.082 219 F CB 1.491 40.506 39.000 0.025 0.000 1.319 219 F HN -0.289 nan 8.300 nan 0.000 0.457 220 R N 1.631 122.207 120.500 0.127 0.000 2.117 220 R HA -0.172 4.177 4.340 0.015 0.000 0.243 220 R C 1.508 177.892 176.300 0.140 0.000 1.143 220 R CA 2.061 58.219 56.100 0.096 0.000 0.968 220 R CB -0.133 30.193 30.300 0.044 0.000 0.863 220 R HN 0.653 nan 8.270 nan 0.000 0.444 221 E N -0.747 119.553 120.200 0.166 0.000 2.208 221 E HA -0.098 4.261 4.350 0.015 0.000 0.193 221 E C 1.898 178.656 176.600 0.263 0.000 0.988 221 E CA 1.188 57.705 56.400 0.196 0.000 0.828 221 E CB 0.096 29.885 29.700 0.149 0.000 0.763 221 E HN 0.179 nan 8.360 nan 0.000 0.478 222 V N 1.695 121.744 119.914 0.224 0.000 2.358 222 V HA -0.240 3.889 4.120 0.015 0.000 0.246 222 V C 2.109 178.303 176.094 0.167 0.000 1.047 222 V CA 2.100 64.508 62.300 0.179 0.000 1.035 222 V CB -0.435 31.476 31.823 0.145 0.000 0.658 222 V HN 0.219 nan 8.190 nan 0.000 0.452 223 D N 0.348 120.844 120.400 0.159 0.000 2.123 223 D HA -0.171 4.478 4.640 0.015 0.000 0.196 223 D C 2.095 178.487 176.300 0.153 0.000 0.992 223 D CA 1.655 55.728 54.000 0.121 0.000 0.833 223 D CB -0.122 40.733 40.800 0.091 0.000 0.954 223 D HN 0.379 nan 8.370 nan 0.000 0.455 224 A N -0.261 122.700 122.820 0.236 0.000 1.898 224 A HA -0.080 4.250 4.320 0.015 0.000 0.216 224 A C 2.542 180.416 177.584 0.483 0.000 1.181 224 A CA 1.449 53.713 52.037 0.377 0.000 0.620 224 A CB -0.809 18.494 19.000 0.506 0.000 0.819 224 A HN 0.203 nan 8.150 nan 0.000 0.442 225 V N -0.067 120.091 119.914 0.406 0.000 2.287 225 V HA -0.233 3.896 4.120 0.015 0.000 0.248 225 V C 2.514 178.719 176.094 0.186 0.000 1.053 225 V CA 1.842 64.291 62.300 0.249 0.000 1.027 225 V CB -0.710 31.211 31.823 0.163 0.000 0.646 225 V HN 0.499 nan 8.190 nan 0.000 0.447 226 L N -0.089 121.214 121.223 0.134 0.000 2.017 226 L HA -0.127 4.222 4.340 0.015 0.000 0.208 226 L C 2.628 179.534 176.870 0.060 0.000 1.073 226 L CA 2.012 56.891 54.840 0.064 0.000 0.745 226 L CB -1.378 40.699 42.059 0.030 0.000 0.894 226 L HN 0.331 nan 8.230 nan 0.000 0.432 227 S N -1.513 114.225 115.700 0.063 0.000 2.359 227 S HA -0.245 4.234 4.470 0.015 0.000 0.224 227 S C 1.699 176.261 174.600 -0.063 0.000 1.035 227 S CA 1.670 59.847 58.200 -0.038 0.000 1.018 227 S CB -0.475 62.670 63.200 -0.091 0.000 0.876 227 S HN 0.504 nan 8.310 nan 0.000 0.448 228 W N 1.597 122.915 121.300 0.030 0.000 2.355 228 W HA 0.020 4.689 4.660 0.014 0.000 0.309 228 W C 2.108 178.678 176.519 0.085 0.000 1.206 228 W CA 0.535 57.902 57.345 0.036 0.000 1.284 228 W CB -0.561 28.907 29.460 0.014 0.000 1.145 228 W HN 0.221 nan 8.180 nan 0.000 0.502 229 L N -0.270 121.144 121.223 0.318 0.000 2.083 229 L HA -0.224 4.126 4.340 0.015 0.000 0.209 229 L C 2.167 179.139 176.870 0.170 0.000 1.083 229 L CA 1.062 56.075 54.840 0.289 0.000 0.752 229 L CB -0.916 41.232 42.059 0.149 0.000 0.899 229 L HN 0.032 nan 8.230 nan 0.000 0.433 230 L N -0.501 120.747 121.223 0.042 0.000 2.450 230 L HA -0.157 4.193 4.340 0.015 0.000 0.224 230 L C 2.421 179.235 176.870 -0.093 0.000 1.149 230 L CA 0.522 55.341 54.840 -0.034 0.000 0.816 230 L CB -0.408 41.617 42.059 -0.056 0.000 0.932 230 L HN 0.276 nan 8.230 nan 0.000 0.449 231 E N -0.595 119.496 120.200 -0.183 0.000 2.274 231 E HA -0.151 4.208 4.350 0.015 0.000 0.194 231 E C 1.516 177.859 176.600 -0.428 0.000 0.996 231 E CA 1.311 57.468 56.400 -0.406 0.000 0.840 231 E CB 0.092 29.372 29.700 -0.699 0.000 0.772 231 E HN 0.620 nan 8.360 nan 0.000 0.491 232 Y N -0.922 119.414 120.300 0.061 0.000 2.535 232 Y HA 0.439 4.997 4.550 0.015 0.000 0.264 232 Y C 0.876 176.802 175.900 0.042 0.000 1.087 232 Y CA 0.153 58.312 58.100 0.099 0.000 1.285 232 Y CB 0.912 39.489 38.460 0.196 0.000 1.200 232 Y HN -0.084 nan 8.280 nan 0.000 0.514 233 A N -0.543 122.321 122.820 0.074 0.000 2.566 233 A HA 0.564 4.894 4.320 0.015 0.000 0.290 233 A C -3.074 174.423 177.584 -0.145 0.000 1.071 233 A CA -1.534 50.422 52.037 -0.136 0.000 0.658 233 A CB 0.245 18.902 19.000 -0.571 0.000 1.285 233 A HN -0.215 nan 8.150 nan 0.000 0.427 234 P HA 0.339 nan 4.420 nan 0.000 0.263 234 P C -0.574 176.637 177.300 -0.148 0.000 1.195 234 P CA 0.646 63.675 63.100 -0.119 0.000 0.762 234 P CB 0.722 32.368 31.700 -0.089 0.000 0.799 235 S N 3.470 119.075 115.700 -0.159 0.000 2.546 235 S HA 0.749 5.228 4.470 0.015 0.000 0.274 235 S C -0.492 173.907 174.600 -0.335 0.000 1.121 235 S CA -0.950 57.100 58.200 -0.249 0.000 0.887 235 S CB 2.133 65.249 63.200 -0.140 0.000 1.094 235 S HN 0.392 nan 8.310 nan 0.000 0.474 236 R N 0.366 120.485 120.500 -0.636 0.000 2.733 236 R HA 0.547 4.896 4.340 0.015 0.000 0.272 236 R C -1.764 174.204 176.300 -0.553 0.000 1.029 236 R CA -1.042 54.750 56.100 -0.513 0.000 0.888 236 R CB 0.699 30.756 30.300 -0.405 0.000 1.251 236 R HN 0.414 nan 8.270 nan 0.000 0.464 237 L N 0.706 121.779 121.223 -0.252 0.000 2.439 237 L HA 0.295 4.645 4.340 0.015 0.000 0.269 237 L C -0.005 176.865 176.870 0.001 0.000 1.179 237 L CA 0.810 55.582 54.840 -0.113 0.000 0.828 237 L CB 1.414 43.427 42.059 -0.076 0.000 1.106 237 L HN 0.721 nan 8.230 nan 0.000 0.467 238 T N 3.261 117.882 114.554 0.112 0.000 2.888 238 T HA 0.651 5.010 4.350 0.015 0.000 0.284 238 T C 0.449 175.146 174.700 -0.005 0.000 1.017 238 T CA 0.234 62.413 62.100 0.132 0.000 1.022 238 T CB 0.829 69.798 68.868 0.169 0.000 1.013 238 T HN 1.184 nan 8.240 nan 0.000 0.465 239 G N 3.117 111.875 108.800 -0.069 0.000 2.594 239 G HA2 -0.310 3.659 3.960 0.015 0.000 0.297 239 G HA3 -0.310 3.659 3.960 0.015 0.000 0.297 239 G C 0.838 175.668 174.900 -0.117 0.000 1.273 239 G CA 0.834 45.885 45.100 -0.081 0.000 0.974 239 G HN 1.642 nan 8.290 nan 0.000 0.552 240 T N -0.598 113.878 114.554 -0.130 0.000 3.235 240 T HA 0.559 4.918 4.350 0.015 0.000 0.251 240 T C 1.673 176.284 174.700 -0.147 0.000 1.060 240 T CA 1.172 63.151 62.100 -0.202 0.000 0.949 240 T CB -0.267 68.436 68.868 -0.275 0.000 1.020 240 T HN 2.689 nan 8.240 nan 0.000 0.564 241 G N 0.717 109.456 108.800 -0.101 0.000 2.760 241 G HA2 0.123 4.092 3.960 0.015 0.000 0.246 241 G HA3 0.123 4.092 3.960 0.015 0.000 0.246 241 G C 0.678 175.513 174.900 -0.108 0.000 1.359 241 G CA -0.442 44.602 45.100 -0.093 0.000 0.861 241 G HN 0.908 nan 8.290 nan 0.000 0.541 242 A N -1.005 121.745 122.820 -0.118 0.000 2.208 242 A HA 0.405 4.734 4.320 0.015 0.000 0.209 242 A C 1.650 179.235 177.584 0.002 0.000 1.161 242 A CA 1.553 53.533 52.037 -0.096 0.000 0.782 242 A CB -0.472 18.460 19.000 -0.114 0.000 0.816 242 A HN 1.583 nan 8.150 nan 0.000 0.477 243 C N -0.032 119.286 119.300 0.030 0.000 2.657 243 C HA 0.413 4.883 4.460 0.015 0.000 0.420 243 C C 0.529 175.557 174.990 0.063 0.000 1.323 243 C CA -0.133 58.931 59.018 0.077 0.000 1.894 243 C CB -0.195 27.602 27.740 0.096 0.000 2.681 243 C HN 0.332 nan 8.230 nan 0.000 0.613 244 V N 3.750 123.698 119.914 0.057 0.000 2.735 244 V HA 0.671 4.800 4.120 0.015 0.000 0.310 244 V C -0.391 175.736 176.094 0.054 0.000 1.061 244 V CA -0.454 61.847 62.300 0.001 0.000 0.913 244 V CB 1.673 33.479 31.823 -0.029 0.000 1.005 244 V HN 0.759 nan 8.190 nan 0.000 0.428 245 F N 1.873 121.803 119.950 -0.035 0.000 2.563 245 F HA 0.991 5.527 4.527 0.015 0.000 0.316 245 F C -0.103 175.729 175.800 0.052 0.000 1.076 245 F CA -1.177 56.817 58.000 -0.011 0.000 0.921 245 F CB 1.706 40.669 39.000 -0.060 0.000 1.209 245 F HN 0.574 nan 8.300 nan 0.000 0.462 246 A N 2.051 125.019 122.820 0.246 0.000 2.337 246 A HA 0.633 4.962 4.320 0.015 0.000 0.329 246 A C -0.876 176.759 177.584 0.085 0.000 1.146 246 A CA -0.792 51.278 52.037 0.054 0.000 0.800 246 A CB 0.843 19.862 19.000 0.031 0.000 1.220 246 A HN 0.866 nan 8.150 nan 0.000 0.472 247 E N 0.683 120.780 120.200 -0.172 0.000 2.216 247 E HA 0.598 4.957 4.350 0.015 0.000 0.279 247 E C -1.607 174.624 176.600 -0.614 0.000 0.997 247 E CA 0.047 56.345 56.400 -0.170 0.000 0.817 247 E CB 1.436 31.157 29.700 0.035 0.000 1.096 247 E HN 0.523 nan 8.360 nan 0.000 0.393 248 F N 0.528 120.462 119.950 -0.027 0.000 2.613 248 F HA 0.191 4.726 4.527 0.012 0.000 0.310 248 F C 0.803 176.615 175.800 0.020 0.000 1.085 248 F CA -0.834 57.171 58.000 0.009 0.000 0.945 248 F CB 1.707 40.722 39.000 0.026 0.000 1.298 248 F HN 0.338 nan 8.300 nan 0.000 0.455 249 D N -0.016 120.519 120.400 0.224 0.000 2.194 249 D HA 0.003 4.652 4.640 0.015 0.000 0.204 249 D C 0.840 177.256 176.300 0.193 0.000 0.964 249 D CA 1.349 55.446 54.000 0.161 0.000 0.846 249 D CB 0.213 41.072 40.800 0.099 0.000 0.962 249 D HN 0.583 nan 8.370 nan 0.000 0.490 250 T N -3.138 111.472 114.554 0.094 0.000 2.916 250 T HA 0.331 4.690 4.350 0.015 0.000 0.292 250 T C 0.820 175.188 174.700 -0.554 0.000 1.064 250 T CA -0.833 61.165 62.100 -0.170 0.000 1.011 250 T CB 2.709 71.480 68.868 -0.161 0.000 1.152 250 T HN -0.133 nan 8.240 nan 0.000 0.510 251 E N 0.658 120.104 120.200 -1.256 0.000 2.106 251 E HA -0.161 4.199 4.350 0.015 0.000 0.192 251 E C 2.032 178.214 176.600 -0.697 0.000 0.984 251 E CA 1.605 57.127 56.400 -1.463 0.000 0.806 251 E CB -0.166 28.358 29.700 -1.959 0.000 0.750 251 E HN 0.750 nan 8.360 nan 0.000 0.458 252 S N 0.455 115.853 115.700 -0.503 0.000 2.356 252 S HA -0.247 4.233 4.470 0.015 0.000 0.223 252 S C 2.061 176.465 174.600 -0.326 0.000 1.032 252 S CA 1.426 59.425 58.200 -0.334 0.000 1.005 252 S CB -0.432 62.627 63.200 -0.233 0.000 0.867 252 S HN 0.370 nan 8.310 nan 0.000 0.449 253 E N 1.682 121.691 120.200 -0.318 0.000 2.077 253 E HA -0.113 4.246 4.350 0.015 0.000 0.193 253 E C 2.264 178.423 176.600 -0.735 0.000 0.989 253 E CA 0.976 57.168 56.400 -0.346 0.000 0.800 253 E CB -0.482 29.135 29.700 -0.139 0.000 0.746 253 E HN 0.655 nan 8.360 nan 0.000 0.452 254 A N 1.337 123.581 122.820 -0.960 0.000 1.883 254 A HA -0.201 4.128 4.320 0.015 0.000 0.217 254 A C 2.154 179.346 177.584 -0.653 0.000 1.186 254 A CA 1.564 52.846 52.037 -1.258 0.000 0.624 254 A CB -0.487 18.174 19.000 -0.564 0.000 0.822 254 A HN 0.177 nan 8.150 nan 0.000 0.444 255 R N -1.095 119.144 120.500 -0.435 0.000 2.148 255 R HA -0.077 4.272 4.340 0.015 0.000 0.223 255 R C 2.415 178.554 176.300 -0.269 0.000 1.088 255 R CA 1.147 57.077 56.100 -0.283 0.000 0.985 255 R CB -0.211 29.954 30.300 -0.226 0.000 0.880 255 R HN 0.690 nan 8.270 nan 0.000 0.451 256 Q N 0.424 120.042 119.800 -0.303 0.000 2.123 256 Q HA -0.079 4.270 4.340 0.015 0.000 0.199 256 Q C 1.987 177.818 176.000 -0.282 0.000 0.966 256 Q CA 1.055 56.713 55.803 -0.242 0.000 0.845 256 Q CB 0.336 28.953 28.738 -0.202 0.000 0.907 256 Q HN 0.170 nan 8.270 nan 0.000 0.439 257 V N 1.067 120.750 119.914 -0.386 0.000 2.453 257 V HA -0.233 3.896 4.120 0.015 0.000 0.247 257 V C 2.230 178.084 176.094 -0.400 0.000 1.048 257 V CA 1.084 63.107 62.300 -0.461 0.000 1.049 257 V CB -0.409 31.171 31.823 -0.405 0.000 0.672 257 V HN 0.338 nan 8.190 nan 0.000 0.457 258 L N 0.490 121.529 121.223 -0.308 0.000 2.083 258 L HA -0.172 4.177 4.340 0.015 0.000 0.209 258 L C 2.319 179.065 176.870 -0.208 0.000 1.083 258 L CA 1.949 56.652 54.840 -0.228 0.000 0.752 258 L CB -0.638 41.319 42.059 -0.169 0.000 0.899 258 L HN 0.394 nan 8.230 nan 0.000 0.433 259 E N -1.192 118.891 120.200 -0.194 0.000 2.150 259 E HA -0.224 4.135 4.350 0.015 0.000 0.193 259 E C 2.121 178.623 176.600 -0.164 0.000 0.985 259 E CA 1.132 57.439 56.400 -0.154 0.000 0.814 259 E CB -0.088 29.535 29.700 -0.127 0.000 0.752 259 E HN 0.657 nan 8.360 nan 0.000 0.466 260 Q N 0.273 119.946 119.800 -0.210 0.000 2.212 260 Q HA 0.101 4.450 4.340 0.015 0.000 0.199 260 Q C 0.627 176.496 176.000 -0.218 0.000 0.950 260 Q CA 0.225 55.916 55.803 -0.188 0.000 0.863 260 Q CB 0.247 28.851 28.738 -0.224 0.000 0.944 260 Q HN 0.100 nan 8.270 nan 0.000 0.465 261 A N 2.228 124.863 122.820 -0.308 0.000 2.425 261 A HA 0.259 4.588 4.320 0.015 0.000 0.242 261 A C -2.205 175.103 177.584 -0.460 0.000 1.077 261 A CA -1.119 50.704 52.037 -0.357 0.000 0.781 261 A CB -0.324 18.476 19.000 -0.333 0.000 1.020 261 A HN -0.010 nan 8.150 nan 0.000 0.494 262 P HA 0.071 nan 4.420 nan 0.000 0.265 262 P C 0.198 177.100 177.300 -0.664 0.000 1.187 262 P CA 0.243 62.837 63.100 -0.845 0.000 0.766 262 P CB 0.400 31.142 31.700 -1.597 0.000 0.820 263 E N 2.254 122.233 120.200 -0.368 0.000 2.204 263 E HA -0.134 4.225 4.350 0.015 0.000 0.194 263 E C 1.339 177.841 176.600 -0.164 0.000 0.989 263 E CA 0.823 57.098 56.400 -0.207 0.000 0.824 263 E CB -0.243 29.412 29.700 -0.074 0.000 0.756 263 E HN 0.687 nan 8.360 nan 0.000 0.477 264 W N 0.480 121.696 121.300 -0.140 0.000 2.848 264 W HA 0.005 4.675 4.660 0.017 0.000 0.241 264 W C 0.810 177.244 176.519 -0.143 0.000 1.289 264 W CA 0.207 57.480 57.345 -0.120 0.000 1.396 264 W CB -0.496 28.910 29.460 -0.089 0.000 1.138 264 W HN 0.036 nan 8.180 nan 0.000 0.677 265 L N 2.038 122.952 121.223 -0.515 0.000 2.465 265 L HA -0.112 4.237 4.340 0.015 0.000 0.224 265 L C 0.606 177.305 176.870 -0.285 0.000 1.145 265 L CA 0.889 55.472 54.840 -0.428 0.000 0.834 265 L CB -1.061 40.704 42.059 -0.491 0.000 0.944 265 L HN 0.042 nan 8.230 nan 0.000 0.451 266 N N 1.099 119.649 118.700 -0.250 0.000 2.699 266 N HA -0.143 4.606 4.740 0.015 0.000 0.256 266 N C 0.482 175.912 175.510 -0.133 0.000 0.993 266 N CA 0.888 53.795 53.050 -0.237 0.000 0.759 266 N CB -1.260 36.878 38.487 -0.581 0.000 0.906 266 N HN 0.428 nan 8.380 nan 0.000 0.541 267 G N -0.221 108.512 108.800 -0.113 0.000 2.476 267 G HA2 0.592 4.561 3.960 0.015 0.000 0.286 267 G HA3 0.592 4.561 3.960 0.015 0.000 0.286 267 G C -0.185 174.736 174.900 0.034 0.000 1.177 267 G CA -0.592 44.449 45.100 -0.099 0.000 0.870 267 G HN 0.299 nan 8.290 nan 0.000 0.528 268 F N -0.769 119.146 119.950 -0.059 0.000 2.626 268 F HA 0.746 5.281 4.527 0.014 0.000 0.311 268 F C -1.035 174.712 175.800 -0.089 0.000 1.088 268 F CA -1.663 56.275 58.000 -0.104 0.000 0.949 268 F CB 1.521 40.373 39.000 -0.245 0.000 1.322 268 F HN 0.392 nan 8.300 nan 0.000 0.461 269 V N 2.148 122.182 119.914 0.199 0.000 2.513 269 V HA 0.923 5.052 4.120 0.015 0.000 0.299 269 V C -0.261 176.058 176.094 0.375 0.000 1.035 269 V CA -0.207 62.218 62.300 0.209 0.000 0.889 269 V CB 1.005 32.921 31.823 0.155 0.000 0.988 269 V HN 1.277 nan 8.190 nan 0.000 0.440 270 A N 4.261 127.318 122.820 0.396 0.000 2.594 270 A HA 0.696 5.026 4.320 0.015 0.000 0.295 270 A C -0.953 176.696 177.584 0.109 0.000 1.071 270 A CA -0.789 51.446 52.037 0.331 0.000 0.685 270 A CB 1.735 20.934 19.000 0.332 0.000 1.285 270 A HN 0.675 nan 8.150 nan 0.000 0.405 271 K N 1.092 121.259 120.400 -0.388 0.000 2.205 271 K HA 0.495 4.824 4.320 0.015 0.000 0.279 271 K C 0.425 176.885 176.600 -0.233 0.000 1.027 271 K CA -0.023 55.746 56.287 -0.864 0.000 0.932 271 K CB 1.048 32.654 32.500 -1.490 0.000 1.032 271 K HN 0.935 nan 8.250 nan 0.000 0.466 272 G N 2.103 110.868 108.800 -0.060 0.000 2.403 272 G HA2 0.418 4.387 3.960 0.015 0.000 0.259 272 G HA3 0.418 4.387 3.960 0.015 0.000 0.259 272 G C -0.643 174.265 174.900 0.014 0.000 1.244 272 G CA -0.507 44.675 45.100 0.135 0.000 0.849 272 G HN 0.464 nan 8.290 nan 0.000 0.532 273 V N 0.188 120.145 119.914 0.073 0.000 2.841 273 V HA 0.482 4.611 4.120 0.015 0.000 0.310 273 V C 0.117 176.313 176.094 0.170 0.000 1.090 273 V CA -1.254 61.096 62.300 0.083 0.000 0.930 273 V CB 2.140 34.002 31.823 0.064 0.000 1.014 273 V HN 0.468 nan 8.190 nan 0.000 0.425 274 N N 1.462 120.245 118.700 0.138 0.000 2.424 274 N HA 0.188 4.937 4.740 0.015 0.000 0.178 274 N C 0.026 175.672 175.510 0.226 0.000 1.060 274 N CA 0.524 53.675 53.050 0.169 0.000 0.901 274 N CB 0.278 38.836 38.487 0.119 0.000 0.979 274 N HN 0.742 nan 8.380 nan 0.000 0.451 275 L N 0.652 121.947 121.223 0.119 0.000 2.296 275 L HA 0.360 4.709 4.340 0.015 0.000 0.286 275 L C 0.217 176.999 176.870 -0.147 0.000 1.023 275 L CA -0.590 54.202 54.840 -0.080 0.000 0.812 275 L CB 1.485 43.488 42.059 -0.093 0.000 1.223 275 L HN -0.152 nan 8.230 nan 0.000 0.421 276 S N 5.902 121.279 115.700 -0.539 0.000 2.549 276 S HA 0.205 4.685 4.470 0.015 0.000 0.286 276 S C -1.560 172.870 174.600 -0.283 0.000 1.314 276 S CA -0.566 57.144 58.200 -0.816 0.000 1.062 276 S CB 0.694 63.152 63.200 -1.237 0.000 0.865 276 S HN 0.673 nan 8.310 nan 0.000 0.498 277 P HA -0.129 nan 4.420 nan 0.000 0.217 277 P C 1.499 178.755 177.300 -0.074 0.000 1.148 277 P CA 0.605 63.656 63.100 -0.083 0.000 0.834 277 P CB 0.027 31.699 31.700 -0.046 0.000 0.783 278 L N -0.753 120.428 121.223 -0.071 0.000 1.994 278 L HA -0.198 4.151 4.340 0.015 0.000 0.208 278 L C 2.313 179.127 176.870 -0.092 0.000 1.071 278 L CA 2.052 56.862 54.840 -0.050 0.000 0.745 278 L CB -1.512 40.521 42.059 -0.044 0.000 0.892 278 L HN 0.127 nan 8.230 nan 0.000 0.431 279 H N -0.833 118.147 119.070 -0.149 0.000 2.389 279 H HA -0.111 4.454 4.556 0.016 0.000 0.299 279 H C 2.301 177.564 175.328 -0.108 0.000 1.081 279 H CA 1.309 57.283 56.048 -0.123 0.000 1.345 279 H CB 0.032 29.688 29.762 -0.177 0.000 1.393 279 H HN 0.384 nan 8.280 nan 0.000 0.520 280 R N 1.577 122.075 120.500 -0.004 0.000 2.083 280 R HA -0.052 4.297 4.340 0.015 0.000 0.237 280 R C 1.192 177.458 176.300 -0.056 0.000 1.137 280 R CA 0.834 56.916 56.100 -0.031 0.000 0.951 280 R CB -0.073 30.203 30.300 -0.040 0.000 0.851 280 R HN 0.173 nan 8.270 nan 0.000 0.434 283 L N 0.000 121.190 121.223 -0.055 0.000 2.949 283 L HA 0.000 4.349 4.340 0.015 0.000 0.249 283 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 283 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502