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 1ui5_1_B DATA FIRST_RESID 5 DATA SEQUENCE LRAEQTRATI IGAAADLFDR RGYESTTLSE IVAHAGVTKG ALYFHFAAKE DATA SEQUENCE DLAHAILEIQ SRTSRRLAKD LXXXXYSSLE ALXRLTFGXA RLCVQGPVLR DATA SEQUENCE AGLRLATAGV PVRXXLPHPF TEWREIATSR LLDAVRQSDV HQDIDVDSVA DATA SEQUENCE HTLVCSVVGT RVVGGTLEPA GREPRRLAEX WYILIRGXVP VTRRARYVTL DATA SEQUENCE AARLEQETG 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.895 176.870 0.042 0.000 1.165 5 L CA 0.000 54.863 54.840 0.038 0.000 0.813 5 L CB 0.000 42.075 42.059 0.028 0.000 0.961 6 R N 1.171 121.698 120.500 0.045 0.000 2.189 6 R HA 0.243 4.583 4.340 0.000 0.000 0.218 6 R C 1.875 178.219 176.300 0.074 0.000 1.074 6 R CA 1.201 57.328 56.100 0.046 0.000 0.991 6 R CB -0.363 29.959 30.300 0.037 0.000 0.883 6 R HN 0.390 nan 8.270 nan 0.000 0.457 7 A N 1.756 124.646 122.820 0.117 0.000 1.930 7 A HA -0.177 4.143 4.320 0.000 0.000 0.217 7 A C 2.089 179.771 177.584 0.164 0.000 1.175 7 A CA 1.408 53.578 52.037 0.222 0.000 0.627 7 A CB -0.352 18.832 19.000 0.307 0.000 0.815 7 A HN 0.517 nan 8.150 nan 0.000 0.443 8 E N -0.695 119.559 120.200 0.091 0.000 2.152 8 E HA -0.232 4.118 4.350 0.000 0.000 0.192 8 E C 2.089 178.679 176.600 -0.017 0.000 0.983 8 E CA 1.295 57.711 56.400 0.026 0.000 0.818 8 E CB -0.093 29.628 29.700 0.035 0.000 0.758 8 E HN 0.646 nan 8.360 nan 0.000 0.467 9 Q N -0.257 119.542 119.800 -0.001 0.000 2.123 9 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 9 Q C 1.874 177.854 176.000 -0.034 0.000 0.966 9 Q CA 2.088 57.885 55.803 -0.011 0.000 0.845 9 Q CB -0.292 28.447 28.738 0.002 0.000 0.907 9 Q HN 0.190 nan 8.270 nan 0.000 0.439 10 T N 0.217 114.747 114.554 -0.039 0.000 2.708 10 T HA -0.155 4.195 4.350 0.000 0.000 0.266 10 T C 1.625 176.223 174.700 -0.170 0.000 1.037 10 T CA 1.388 63.452 62.100 -0.061 0.000 1.146 10 T CB -0.246 68.639 68.868 0.029 0.000 0.865 10 T HN 0.330 nan 8.240 nan 0.000 0.435 11 R N 0.769 121.050 120.500 -0.365 0.000 2.083 11 R HA -0.096 4.245 4.340 0.000 0.000 0.237 11 R C 2.609 178.889 176.300 -0.032 0.000 1.137 11 R CA 1.589 57.486 56.100 -0.338 0.000 0.951 11 R CB -0.489 29.585 30.300 -0.377 0.000 0.851 11 R HN 0.375 nan 8.270 nan 0.000 0.434 12 A N -0.298 122.499 122.820 -0.038 0.000 1.933 12 A HA -0.136 4.184 4.320 0.000 0.000 0.218 12 A C 2.170 179.739 177.584 -0.024 0.000 1.175 12 A CA 2.034 54.066 52.037 -0.008 0.000 0.628 12 A CB -0.779 18.215 19.000 -0.010 0.000 0.814 12 A HN 0.449 nan 8.150 nan 0.000 0.444 13 T N -0.024 114.506 114.554 -0.039 0.000 2.821 13 T HA -0.018 4.333 4.350 0.000 0.000 0.267 13 T C 1.746 176.406 174.700 -0.067 0.000 1.046 13 T CA 1.340 63.406 62.100 -0.056 0.000 1.139 13 T CB -0.339 68.498 68.868 -0.052 0.000 0.871 13 T HN 0.421 nan 8.240 nan 0.000 0.454 14 I N 0.441 120.990 120.570 -0.034 0.000 2.252 14 I HA -0.102 4.069 4.170 0.000 0.000 0.245 14 I C 2.147 178.198 176.117 -0.110 0.000 1.102 14 I CA 1.145 62.423 61.300 -0.036 0.000 1.385 14 I CB -0.279 37.769 38.000 0.080 0.000 1.064 14 I HN 0.202 nan 8.210 nan 0.000 0.414 15 I N 0.580 121.106 120.570 -0.072 0.000 2.127 15 I HA -0.265 3.905 4.170 0.000 0.000 0.241 15 I C 2.650 178.694 176.117 -0.122 0.000 1.075 15 I CA 1.845 63.075 61.300 -0.116 0.000 1.334 15 I CB -0.873 37.119 38.000 -0.015 0.000 1.040 15 I HN 0.280 nan 8.210 nan 0.000 0.405 16 G N 0.164 108.911 108.800 -0.088 0.000 2.440 16 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 16 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 16 G C 1.800 176.628 174.900 -0.121 0.000 1.154 16 G CA 0.853 45.900 45.100 -0.088 0.000 0.767 16 G HN 0.516 nan 8.290 nan 0.000 0.552 17 A N 0.869 123.595 122.820 -0.156 0.000 1.968 17 A HA 0.402 4.722 4.320 0.000 0.000 0.217 17 A C 2.755 180.261 177.584 -0.129 0.000 1.169 17 A CA 1.952 53.903 52.037 -0.142 0.000 0.638 17 A CB -0.553 18.335 19.000 -0.187 0.000 0.812 17 A HN 0.695 nan 8.150 nan 0.000 0.446 18 A N -0.084 122.552 122.820 -0.307 0.000 1.897 18 A HA 0.246 4.566 4.320 0.000 0.000 0.215 18 A C 2.474 179.541 177.584 -0.862 0.000 1.181 18 A CA 1.776 53.393 52.037 -0.699 0.000 0.620 18 A CB -0.923 17.657 19.000 -0.699 0.000 0.821 18 A HN 0.957 nan 8.150 nan 0.000 0.443 19 A N 0.080 122.666 122.820 -0.389 0.000 1.902 19 A HA -0.180 4.140 4.320 0.000 0.000 0.217 19 A C 1.836 179.383 177.584 -0.061 0.000 1.181 19 A CA 2.155 54.105 52.037 -0.145 0.000 0.623 19 A CB -0.659 18.320 19.000 -0.035 0.000 0.818 19 A HN 0.544 nan 8.150 nan 0.000 0.443 20 D N -0.110 120.258 120.400 -0.054 0.000 2.097 20 D HA -0.130 4.510 4.640 0.000 0.000 0.195 20 D C 1.823 178.135 176.300 0.019 0.000 0.989 20 D CA 1.413 55.431 54.000 0.030 0.000 0.827 20 D CB -0.232 40.639 40.800 0.118 0.000 0.966 20 D HN 0.408 nan 8.370 nan 0.000 0.456 21 L N -0.696 120.499 121.223 -0.048 0.000 2.056 21 L HA -0.096 4.244 4.340 0.000 0.000 0.207 21 L C 2.567 179.504 176.870 0.111 0.000 1.078 21 L CA 0.850 55.660 54.840 -0.051 0.000 0.749 21 L CB -0.546 41.439 42.059 -0.123 0.000 0.901 21 L HN 0.134 nan 8.230 nan 0.000 0.433 22 F N 0.298 120.275 119.950 0.043 0.000 2.095 22 F HA -0.308 4.219 4.527 0.000 0.000 0.298 22 F C 2.482 178.309 175.800 0.046 0.000 1.104 22 F CA 1.035 59.074 58.000 0.065 0.000 1.232 22 F CB -0.348 38.714 39.000 0.104 0.000 0.987 22 F HN 0.244 nan 8.300 nan 0.000 0.475 23 D N 0.384 120.917 120.400 0.222 0.000 2.123 23 D HA -0.172 4.468 4.640 0.000 0.000 0.196 23 D C 2.149 178.504 176.300 0.092 0.000 0.992 23 D CA 1.468 55.547 54.000 0.132 0.000 0.833 23 D CB -0.113 40.745 40.800 0.097 0.000 0.954 23 D HN 0.074 nan 8.370 nan 0.000 0.455 24 R N -0.959 119.585 120.500 0.074 0.000 2.119 24 R HA 0.203 4.543 4.340 0.000 0.000 0.222 24 R C 1.862 178.185 176.300 0.038 0.000 1.088 24 R CA 0.738 56.862 56.100 0.040 0.000 0.984 24 R CB 0.230 30.536 30.300 0.009 0.000 0.884 24 R HN 0.168 nan 8.270 nan 0.000 0.447 25 R N -0.994 119.544 120.500 0.064 0.000 2.521 25 R HA 0.191 4.531 4.340 0.000 0.000 0.289 25 R C -0.006 176.336 176.300 0.071 0.000 0.936 25 R CA 0.404 56.535 56.100 0.052 0.000 1.089 25 R CB 1.898 32.219 30.300 0.036 0.000 1.348 25 R HN 0.241 nan 8.270 nan 0.000 0.536 26 G N 0.523 109.391 108.800 0.114 0.000 2.662 26 G HA2 -0.334 3.626 3.960 0.000 0.000 0.686 26 G HA3 -0.334 3.626 3.960 0.000 0.000 0.686 26 G C -0.374 174.591 174.900 0.108 0.000 1.271 26 G CA -0.281 44.874 45.100 0.093 0.000 0.816 26 G HN 0.138 nan 8.290 nan 0.000 0.608 27 Y N 0.613 120.797 120.300 -0.194 0.000 2.184 27 Y HA 0.015 4.565 4.550 0.000 0.000 0.290 27 Y C 2.781 178.533 175.900 -0.246 0.000 1.129 27 Y CA 2.623 60.421 58.100 -0.503 0.000 1.144 27 Y CB 0.061 38.167 38.460 -0.590 0.000 0.995 27 Y HN 0.611 nan 8.280 nan 0.000 0.513 28 E N -0.244 119.874 120.200 -0.138 0.000 2.047 28 E HA -0.150 4.200 4.350 0.000 0.000 0.191 28 E C 2.199 178.712 176.600 -0.145 0.000 0.987 28 E CA 1.602 57.901 56.400 -0.168 0.000 0.799 28 E CB -0.625 29.047 29.700 -0.047 0.000 0.752 28 E HN 0.558 nan 8.360 nan 0.000 0.449 29 S N 0.027 115.683 115.700 -0.074 0.000 2.593 29 S HA 0.049 4.519 4.470 0.000 0.000 0.217 29 S C 0.904 175.486 174.600 -0.029 0.000 0.966 29 S CA -0.109 58.064 58.200 -0.044 0.000 0.914 29 S CB -0.026 63.162 63.200 -0.020 0.000 0.776 29 S HN -0.088 nan 8.310 nan 0.000 0.523 30 T N 4.001 118.544 114.554 -0.019 0.000 2.749 30 T HA 0.443 4.793 4.350 0.000 0.000 0.295 30 T C 0.433 175.138 174.700 0.008 0.000 0.936 30 T CA -0.240 61.889 62.100 0.049 0.000 1.060 30 T CB 1.114 70.129 68.868 0.245 0.000 0.904 30 T HN 0.581 nan 8.240 nan 0.000 0.500 31 T N 1.352 115.908 114.554 0.003 0.000 2.912 31 T HA 0.475 4.825 4.350 0.000 0.000 0.280 31 T C 1.591 176.294 174.700 0.005 0.000 0.989 31 T CA -1.036 61.061 62.100 -0.006 0.000 0.995 31 T CB 0.691 69.559 68.868 -0.000 0.000 1.077 31 T HN 0.377 nan 8.240 nan 0.000 0.531 32 L N 1.110 122.336 121.223 0.004 0.000 2.141 32 L HA -0.047 4.293 4.340 0.000 0.000 0.209 32 L C 3.140 180.010 176.870 -0.001 0.000 1.094 32 L CA 1.523 56.355 54.840 -0.014 0.000 0.763 32 L CB -0.662 41.382 42.059 -0.026 0.000 0.908 32 L HN 0.960 nan 8.230 nan 0.000 0.437 33 S N -0.463 115.252 115.700 0.024 0.000 2.402 33 S HA -0.183 4.287 4.470 0.000 0.000 0.229 33 S C 1.689 176.301 174.600 0.021 0.000 1.021 33 S CA 1.055 59.274 58.200 0.033 0.000 0.974 33 S CB -0.160 63.065 63.200 0.041 0.000 0.800 33 S HN 0.467 nan 8.310 nan 0.000 0.484 34 E N 0.640 120.846 120.200 0.009 0.000 2.107 34 E HA 0.030 4.381 4.350 0.000 0.000 0.191 34 E C 1.931 178.540 176.600 0.015 0.000 0.982 34 E CA 1.289 57.689 56.400 0.000 0.000 0.809 34 E CB -0.234 29.454 29.700 -0.020 0.000 0.756 34 E HN 0.609 nan 8.360 nan 0.000 0.459 35 I N 0.281 120.851 120.570 -0.000 0.000 2.353 35 I HA -0.208 3.962 4.170 0.000 0.000 0.248 35 I C 2.262 178.387 176.117 0.013 0.000 1.119 35 I CA 0.481 61.776 61.300 -0.008 0.000 1.417 35 I CB -0.028 37.923 38.000 -0.081 0.000 1.078 35 I HN -0.024 nan 8.210 nan 0.000 0.421 36 V N 1.092 121.013 119.914 0.011 0.000 2.287 36 V HA -0.334 3.786 4.120 0.000 0.000 0.248 36 V C 2.694 178.811 176.094 0.038 0.000 1.053 36 V CA 2.213 64.528 62.300 0.026 0.000 1.027 36 V CB -0.893 30.951 31.823 0.035 0.000 0.646 36 V HN 0.506 nan 8.190 nan 0.000 0.447 37 A N -0.992 121.858 122.820 0.049 0.000 1.898 37 A HA -0.265 4.055 4.320 0.000 0.000 0.216 37 A C 2.117 179.756 177.584 0.090 0.000 1.181 37 A CA 2.044 54.115 52.037 0.056 0.000 0.620 37 A CB -0.775 18.254 19.000 0.047 0.000 0.819 37 A HN 0.696 nan 8.150 nan 0.000 0.442 38 H N -0.164 118.891 119.070 -0.025 0.000 2.462 38 H HA 0.226 4.782 4.556 0.000 0.000 0.292 38 H C 1.901 177.209 175.328 -0.034 0.000 1.049 38 H CA 1.121 57.149 56.048 -0.034 0.000 1.334 38 H CB -0.105 29.626 29.762 -0.052 0.000 1.404 38 H HN 0.376 nan 8.280 nan 0.000 0.544 39 A N -0.892 121.903 122.820 -0.041 0.000 2.178 39 A HA 0.318 4.638 4.320 0.000 0.000 0.211 39 A C 1.953 179.508 177.584 -0.049 0.000 1.157 39 A CA 0.779 52.762 52.037 -0.091 0.000 0.780 39 A CB -0.554 18.415 19.000 -0.052 0.000 0.828 39 A HN 0.628 nan 8.150 nan 0.000 0.476 40 G N -0.829 107.962 108.800 -0.015 0.000 2.143 40 G HA2 -0.139 3.821 3.960 0.000 0.000 0.248 40 G HA3 -0.139 3.821 3.960 0.000 0.000 0.248 40 G C 0.365 175.273 174.900 0.013 0.000 0.991 40 G CA 0.786 45.886 45.100 -0.001 0.000 0.689 40 G HN 1.709 nan 8.290 nan 0.000 0.522 41 V N -2.549 117.380 119.914 0.024 0.000 3.177 41 V HA 0.967 5.087 4.120 0.000 0.000 0.319 41 V C 0.789 176.913 176.094 0.051 0.000 1.125 41 V CA -0.044 62.282 62.300 0.042 0.000 1.029 41 V CB 1.401 33.261 31.823 0.062 0.000 1.119 41 V HN 1.100 nan 8.190 nan 0.000 0.452 42 T N -1.300 113.290 114.554 0.060 0.000 2.882 42 T HA 0.346 4.696 4.350 0.000 0.000 0.287 42 T C 0.744 175.503 174.700 0.099 0.000 1.014 42 T CA 0.099 62.239 62.100 0.067 0.000 1.049 42 T CB 1.184 70.084 68.868 0.054 0.000 1.001 42 T HN 0.858 nan 8.240 nan 0.000 0.525 43 K N 1.590 122.059 120.400 0.115 0.000 2.103 43 K HA 0.032 4.352 4.320 0.000 0.000 0.207 43 K C 2.362 179.119 176.600 0.261 0.000 1.048 43 K CA 1.844 58.240 56.287 0.182 0.000 0.930 43 K CB -1.116 31.503 32.500 0.199 0.000 0.716 43 K HN 0.828 nan 8.250 nan 0.000 0.444 44 G N -0.453 108.461 108.800 0.190 0.000 2.448 44 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 44 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 44 G C 1.535 176.545 174.900 0.184 0.000 1.127 44 G CA 0.878 46.086 45.100 0.181 0.000 0.766 44 G HN 0.422 nan 8.290 nan 0.000 0.552 45 A N 0.433 123.348 122.820 0.157 0.000 1.897 45 A HA 0.178 4.498 4.320 0.000 0.000 0.215 45 A C 2.323 180.104 177.584 0.328 0.000 1.181 45 A CA 1.302 53.461 52.037 0.203 0.000 0.620 45 A CB -0.400 18.696 19.000 0.160 0.000 0.821 45 A HN 0.389 nan 8.150 nan 0.000 0.443 46 L N -1.762 119.604 121.223 0.238 0.000 2.017 46 L HA -0.185 4.155 4.340 0.000 0.000 0.208 46 L C 2.372 179.352 176.870 0.184 0.000 1.073 46 L CA 1.814 56.777 54.840 0.204 0.000 0.745 46 L CB -0.376 41.689 42.059 0.010 0.000 0.894 46 L HN 0.472 nan 8.230 nan 0.000 0.432 47 Y N -1.810 118.626 120.300 0.226 0.000 2.421 47 Y HA -0.220 4.330 4.550 0.000 0.000 0.292 47 Y C 2.116 178.110 175.900 0.157 0.000 1.136 47 Y CA 1.251 59.459 58.100 0.181 0.000 1.255 47 Y CB -0.431 38.107 38.460 0.131 0.000 0.991 47 Y HN 0.236 nan 8.280 nan 0.000 0.552 48 F N 0.106 120.108 119.950 0.085 0.000 2.126 48 F HA -0.235 4.292 4.527 0.000 0.000 0.299 48 F C 1.869 177.489 175.800 -0.300 0.000 1.096 48 F CA 1.997 59.920 58.000 -0.129 0.000 1.255 48 F CB -0.448 38.408 39.000 -0.239 0.000 0.997 48 F HN 0.141 nan 8.300 nan 0.000 0.479 49 H N -3.017 115.974 119.070 -0.131 0.000 2.553 49 H HA 0.226 4.782 4.556 0.000 0.000 0.276 49 H C -0.550 174.253 175.328 -0.875 0.000 0.979 49 H CA 0.533 56.236 56.048 -0.575 0.000 1.268 49 H CB 0.223 29.606 29.762 -0.633 0.000 1.450 49 H HN 0.013 nan 8.280 nan 0.000 0.527 50 F N -1.074 118.944 119.950 0.113 0.000 2.557 50 F HA 0.458 4.985 4.527 0.000 0.000 0.316 50 F C 0.592 176.443 175.800 0.086 0.000 1.141 50 F CA -0.847 57.197 58.000 0.073 0.000 0.922 50 F CB 1.682 40.711 39.000 0.048 0.000 1.194 50 F HN -0.043 nan 8.300 nan 0.000 0.443 51 A N 2.154 125.135 122.820 0.268 0.000 2.014 51 A HA 0.589 4.909 4.320 0.000 0.000 0.218 51 A C 0.897 178.663 177.584 0.304 0.000 1.163 51 A CA 1.343 53.551 52.037 0.286 0.000 0.652 51 A CB -0.155 18.954 19.000 0.180 0.000 0.808 51 A HN 0.934 nan 8.150 nan 0.000 0.449 52 A N -2.345 120.614 122.820 0.231 0.000 2.599 52 A HA 0.596 4.916 4.320 0.000 0.000 0.290 52 A C 0.485 178.157 177.584 0.146 0.000 1.101 52 A CA 0.016 52.162 52.037 0.181 0.000 0.674 52 A CB 0.200 19.299 19.000 0.166 0.000 1.277 52 A HN 0.002 nan 8.150 nan 0.000 0.419 53 K N -0.130 120.345 120.400 0.125 0.000 2.074 53 K HA -0.196 4.124 4.320 0.000 0.000 0.209 53 K C 1.687 178.454 176.600 0.278 0.000 1.048 53 K CA 2.153 58.536 56.287 0.159 0.000 0.926 53 K CB -0.022 32.498 32.500 0.034 0.000 0.713 53 K HN 0.776 nan 8.250 nan 0.000 0.444 54 E N 0.516 120.870 120.200 0.256 0.000 2.209 54 E HA -0.208 4.142 4.350 0.000 0.000 0.196 54 E C 1.022 177.734 176.600 0.185 0.000 0.993 54 E CA 1.412 57.942 56.400 0.216 0.000 0.819 54 E CB 0.166 29.959 29.700 0.154 0.000 0.745 54 E HN 0.277 nan 8.360 nan 0.000 0.477 55 D N 0.136 120.656 120.400 0.201 0.000 2.194 55 D HA -0.091 4.549 4.640 0.000 0.000 0.204 55 D C 2.019 178.459 176.300 0.233 0.000 0.964 55 D CA 0.519 54.680 54.000 0.268 0.000 0.846 55 D CB -0.000 41.022 40.800 0.370 0.000 0.962 55 D HN 0.301 nan 8.370 nan 0.000 0.490 56 L N 0.913 122.138 121.223 0.003 0.000 2.093 56 L HA -0.115 4.225 4.340 0.000 0.000 0.208 56 L C 2.537 179.447 176.870 0.067 0.000 1.085 56 L CA 0.901 55.595 54.840 -0.242 0.000 0.755 56 L CB -0.261 41.658 42.059 -0.233 0.000 0.904 56 L HN -0.027 nan 8.230 nan 0.000 0.435 57 A N -0.562 122.366 122.820 0.180 0.000 1.872 57 A HA -0.280 4.040 4.320 0.000 0.000 0.214 57 A C 2.098 179.730 177.584 0.080 0.000 1.187 57 A CA 1.710 53.810 52.037 0.105 0.000 0.614 57 A CB -0.816 18.111 19.000 -0.122 0.000 0.826 57 A HN 0.530 nan 8.150 nan 0.000 0.442 58 H N 0.096 119.190 119.070 0.040 0.000 2.387 58 H HA -0.010 4.547 4.556 0.000 0.000 0.299 58 H C 2.033 177.401 175.328 0.066 0.000 1.099 58 H CA 1.987 58.063 56.048 0.045 0.000 1.315 58 H CB -0.180 29.620 29.762 0.063 0.000 1.380 58 H HN 0.383 nan 8.280 nan 0.000 0.513 59 A N 0.491 123.369 122.820 0.098 0.000 1.930 59 A HA -0.064 4.256 4.320 0.000 0.000 0.217 59 A C 2.521 180.091 177.584 -0.024 0.000 1.175 59 A CA 1.470 53.540 52.037 0.056 0.000 0.627 59 A CB -0.679 18.452 19.000 0.217 0.000 0.815 59 A HN 0.525 nan 8.150 nan 0.000 0.443 60 I N -0.486 120.084 120.570 0.000 0.000 2.163 60 I HA -0.250 3.920 4.170 0.000 0.000 0.240 60 I C 2.372 178.478 176.117 -0.017 0.000 1.081 60 I CA 1.137 62.446 61.300 0.014 0.000 1.353 60 I CB -0.353 37.692 38.000 0.075 0.000 1.054 60 I HN 0.271 nan 8.210 nan 0.000 0.407 61 L N 0.479 121.668 121.223 -0.056 0.000 2.042 61 L HA -0.254 4.086 4.340 0.000 0.000 0.210 61 L C 2.650 179.454 176.870 -0.110 0.000 1.076 61 L CA 1.680 56.475 54.840 -0.075 0.000 0.749 61 L CB -0.655 41.355 42.059 -0.083 0.000 0.893 61 L HN 0.342 nan 8.230 nan 0.000 0.432 62 E N 0.843 120.912 120.200 -0.217 0.000 2.085 62 E HA -0.247 4.103 4.350 0.000 0.000 0.194 62 E C 2.279 178.840 176.600 -0.065 0.000 0.994 62 E CA 1.467 57.755 56.400 -0.187 0.000 0.801 62 E CB -0.094 29.427 29.700 -0.300 0.000 0.743 62 E HN 0.498 nan 8.360 nan 0.000 0.453 63 I N 1.118 121.666 120.570 -0.036 0.000 2.202 63 I HA -0.294 3.876 4.170 0.000 0.000 0.242 63 I C 2.822 178.959 176.117 0.033 0.000 1.091 63 I CA 1.560 62.864 61.300 0.008 0.000 1.368 63 I CB -0.405 37.606 38.000 0.018 0.000 1.058 63 I HN 0.270 nan 8.210 nan 0.000 0.410 64 Q N 0.352 120.180 119.800 0.047 0.000 2.170 64 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 64 Q C 2.076 178.148 176.000 0.121 0.000 0.976 64 Q CA 2.326 58.190 55.803 0.101 0.000 0.858 64 Q CB -0.732 28.085 28.738 0.132 0.000 0.907 64 Q HN 0.297 nan 8.270 nan 0.000 0.433 65 S N -0.074 115.667 115.700 0.070 0.000 2.387 65 S HA -0.109 4.361 4.470 0.000 0.000 0.226 65 S C 2.020 176.661 174.600 0.068 0.000 1.026 65 S CA 0.913 59.156 58.200 0.072 0.000 0.972 65 S CB -0.270 62.939 63.200 0.014 0.000 0.814 65 S HN 0.556 nan 8.310 nan 0.000 0.477 66 R N 0.069 120.596 120.500 0.044 0.000 2.081 66 R HA -0.087 4.253 4.340 0.000 0.000 0.235 66 R C 2.087 178.418 176.300 0.052 0.000 1.131 66 R CA 2.020 58.145 56.100 0.040 0.000 0.960 66 R CB -0.920 29.397 30.300 0.028 0.000 0.856 66 R HN 0.419 nan 8.270 nan 0.000 0.436 67 T N 0.368 114.958 114.554 0.060 0.000 2.674 67 T HA -0.096 4.254 4.350 0.000 0.000 0.265 67 T C 1.971 176.710 174.700 0.065 0.000 1.039 67 T CA 1.630 63.764 62.100 0.058 0.000 1.150 67 T CB -0.281 68.623 68.868 0.061 0.000 0.864 67 T HN 0.264 nan 8.240 nan 0.000 0.427 68 S N 1.152 116.911 115.700 0.098 0.000 2.377 68 S HA -0.172 4.299 4.470 0.000 0.000 0.224 68 S C 2.181 176.828 174.600 0.078 0.000 1.042 68 S CA 1.355 59.616 58.200 0.102 0.000 1.086 68 S CB -0.311 63.023 63.200 0.224 0.000 0.995 68 S HN 0.440 nan 8.310 nan 0.000 0.428 69 R N 0.438 120.988 120.500 0.084 0.000 2.127 69 R HA -0.021 4.319 4.340 0.000 0.000 0.238 69 R C 2.596 178.925 176.300 0.048 0.000 1.134 69 R CA 1.075 57.214 56.100 0.064 0.000 0.975 69 R CB -0.223 30.111 30.300 0.057 0.000 0.865 69 R HN 0.292 nan 8.270 nan 0.000 0.447 70 R N 0.687 121.213 120.500 0.045 0.000 2.073 70 R HA -0.075 4.265 4.340 0.000 0.000 0.234 70 R C 2.280 178.602 176.300 0.037 0.000 1.134 70 R CA 1.220 57.342 56.100 0.037 0.000 0.952 70 R CB -0.222 30.099 30.300 0.034 0.000 0.850 70 R HN 0.180 nan 8.270 nan 0.000 0.433 71 L N -0.250 120.996 121.223 0.037 0.000 2.012 71 L HA -0.199 4.141 4.340 0.000 0.000 0.210 71 L C 2.611 179.507 176.870 0.043 0.000 1.073 71 L CA 1.430 56.292 54.840 0.036 0.000 0.748 71 L CB -0.584 41.490 42.059 0.024 0.000 0.891 71 L HN 0.321 nan 8.230 nan 0.000 0.431 72 A N 0.036 122.882 122.820 0.042 0.000 1.902 72 A HA -0.268 4.052 4.320 0.000 0.000 0.217 72 A C 2.314 179.928 177.584 0.049 0.000 1.181 72 A CA 2.056 54.121 52.037 0.048 0.000 0.623 72 A CB -0.409 18.620 19.000 0.048 0.000 0.818 72 A HN 0.277 nan 8.150 nan 0.000 0.443 73 K N -0.009 120.416 120.400 0.042 0.000 2.148 73 K HA -0.130 4.190 4.320 0.000 0.000 0.204 73 K C 0.600 177.221 176.600 0.034 0.000 1.050 73 K CA 1.487 57.795 56.287 0.035 0.000 0.942 73 K CB -0.127 32.391 32.500 0.029 0.000 0.724 73 K HN 0.325 nan 8.250 nan 0.000 0.446 74 D N 0.420 120.845 120.400 0.041 0.000 2.371 74 D HA 0.010 4.650 4.640 0.000 0.000 0.234 74 D C 0.168 176.504 176.300 0.059 0.000 1.049 74 D CA 0.555 54.580 54.000 0.042 0.000 0.907 74 D CB 0.044 40.871 40.800 0.045 0.000 0.891 74 D HN 0.225 nan 8.370 nan 0.000 0.531 81 S N 0.755 116.583 115.700 0.213 0.000 2.559 81 S HA -0.025 4.445 4.470 0.000 0.000 0.282 81 S C 1.055 175.736 174.600 0.135 0.000 1.336 81 S CA 0.369 58.663 58.200 0.155 0.000 1.037 81 S CB 1.379 64.695 63.200 0.193 0.000 0.853 81 S HN 0.723 nan 8.310 nan 0.000 0.523 82 S N 1.374 117.127 115.700 0.088 0.000 2.383 82 S HA -0.108 4.362 4.470 0.000 0.000 0.229 82 S C 1.626 176.244 174.600 0.030 0.000 1.030 82 S CA 1.298 59.535 58.200 0.062 0.000 1.002 82 S CB -0.708 62.518 63.200 0.043 0.000 0.829 82 S HN 0.688 nan 8.310 nan 0.000 0.467 83 L N 1.900 123.115 121.223 -0.014 0.000 2.056 83 L HA -0.046 4.294 4.340 0.000 0.000 0.207 83 L C 2.275 179.070 176.870 -0.124 0.000 1.078 83 L CA 2.065 56.829 54.840 -0.127 0.000 0.749 83 L CB -0.736 41.078 42.059 -0.408 0.000 0.901 83 L HN 0.376 nan 8.230 nan 0.000 0.433 84 E N -0.560 119.650 120.200 0.018 0.000 2.077 84 E HA -0.211 4.139 4.350 0.000 0.000 0.193 84 E C 2.077 178.570 176.600 -0.178 0.000 0.989 84 E CA 1.219 57.585 56.400 -0.056 0.000 0.800 84 E CB -0.224 29.455 29.700 -0.034 0.000 0.746 84 E HN 0.536 nan 8.360 nan 0.000 0.452 85 A N 1.344 124.133 122.820 -0.051 0.000 1.865 85 A HA -0.092 4.228 4.320 0.000 0.000 0.217 85 A C 1.402 178.986 177.584 -0.000 0.000 1.191 85 A CA 1.068 53.113 52.037 0.013 0.000 0.623 85 A CB -0.822 18.261 19.000 0.139 0.000 0.826 85 A HN 0.406 nan 8.150 nan 0.000 0.444 89 L N 2.096 123.350 121.223 0.052 0.000 2.046 89 L HA -0.093 4.247 4.340 0.000 0.000 0.208 89 L C 2.249 179.133 176.870 0.023 0.000 1.077 89 L CA 2.715 57.579 54.840 0.041 0.000 0.747 89 L CB -0.433 41.644 42.059 0.030 0.000 0.896 89 L HN 0.414 nan 8.230 nan 0.000 0.432 90 T N -3.523 111.064 114.554 0.054 0.000 2.777 90 T HA -0.196 4.154 4.350 0.000 0.000 0.266 90 T C 1.811 176.447 174.700 -0.107 0.000 1.040 90 T CA 1.465 63.541 62.100 -0.039 0.000 1.141 90 T CB -1.040 67.859 68.868 0.050 0.000 0.868 90 T HN 0.232 nan 8.240 nan 0.000 0.444 91 F N 2.681 122.647 119.950 0.027 0.000 2.171 91 F HA 0.247 4.774 4.527 0.000 0.000 0.300 91 F C 2.192 177.978 175.800 -0.024 0.000 1.090 91 F CA 0.428 58.428 58.000 -0.001 0.000 1.293 91 F CB -1.052 37.935 39.000 -0.023 0.000 1.013 91 F HN 0.353 nan 8.300 nan 0.000 0.486 95 R N 1.180 121.690 120.500 0.016 0.000 2.105 95 R HA 0.044 4.384 4.340 0.000 0.000 0.239 95 R C 1.712 178.021 176.300 0.015 0.000 1.135 95 R CA 2.306 58.424 56.100 0.031 0.000 0.967 95 R CB -0.966 29.363 30.300 0.048 0.000 0.861 95 R HN 0.584 nan 8.270 nan 0.000 0.442 96 L N -1.118 120.108 121.223 0.004 0.000 2.093 96 L HA -0.205 4.135 4.340 0.000 0.000 0.208 96 L C 2.450 179.327 176.870 0.012 0.000 1.085 96 L CA 1.256 56.101 54.840 0.009 0.000 0.755 96 L CB -0.431 41.631 42.059 0.006 0.000 0.904 96 L HN 0.248 nan 8.230 nan 0.000 0.435 97 C N -1.157 118.142 119.300 -0.002 0.000 2.432 97 C HA -0.078 4.382 4.460 0.000 0.000 0.280 97 C C 2.807 177.804 174.990 0.012 0.000 1.353 97 C CA 0.193 59.215 59.018 0.007 0.000 1.766 97 C CB -0.452 27.280 27.740 -0.014 0.000 1.924 97 C HN 0.332 nan 8.230 nan 0.000 0.509 98 V N 0.488 120.408 119.914 0.010 0.000 2.358 98 V HA -0.184 3.936 4.120 0.000 0.000 0.246 98 V C 2.403 178.508 176.094 0.018 0.000 1.047 98 V CA 1.721 64.030 62.300 0.015 0.000 1.035 98 V CB -0.538 31.296 31.823 0.019 0.000 0.658 98 V HN 0.557 nan 8.190 nan 0.000 0.452 99 Q N -0.328 119.483 119.800 0.019 0.000 2.403 99 Q HA 0.286 4.626 4.340 0.000 0.000 0.203 99 Q C 0.732 176.743 176.000 0.019 0.000 0.932 99 Q CA 0.714 56.528 55.803 0.018 0.000 0.945 99 Q CB 0.965 29.714 28.738 0.017 0.000 1.045 99 Q HN 0.662 nan 8.270 nan 0.000 0.511 100 G N 0.848 109.662 108.800 0.023 0.000 2.547 100 G HA2 0.321 4.281 3.960 0.000 0.000 0.291 100 G HA3 0.321 4.281 3.960 0.000 0.000 0.291 100 G C -2.759 172.163 174.900 0.037 0.000 1.471 100 G CA -0.746 44.370 45.100 0.026 0.000 0.798 100 G HN -0.245 nan 8.290 nan 0.000 0.504 101 P HA 0.159 nan 4.420 nan 0.000 0.261 101 P C 1.588 178.930 177.300 0.070 0.000 1.268 101 P CA 0.036 63.168 63.100 0.054 0.000 0.833 101 P CB 0.759 32.487 31.700 0.047 0.000 1.231 102 V N 0.920 120.872 119.914 0.064 0.000 2.261 102 V HA -0.224 3.896 4.120 0.000 0.000 0.246 102 V C 2.709 178.870 176.094 0.112 0.000 1.047 102 V CA 1.623 63.968 62.300 0.076 0.000 1.015 102 V CB -0.988 30.871 31.823 0.060 0.000 0.642 102 V HN 0.056 nan 8.190 nan 0.000 0.446 103 L N -0.715 120.588 121.223 0.133 0.000 2.046 103 L HA -0.178 4.162 4.340 0.000 0.000 0.208 103 L C 2.779 179.786 176.870 0.228 0.000 1.077 103 L CA 1.766 56.737 54.840 0.218 0.000 0.747 103 L CB -0.762 41.422 42.059 0.208 0.000 0.896 103 L HN 0.268 nan 8.230 nan 0.000 0.432 104 R N 0.009 120.606 120.500 0.162 0.000 2.081 104 R HA -0.124 4.216 4.340 0.000 0.000 0.235 104 R C 2.440 178.813 176.300 0.121 0.000 1.131 104 R CA 1.358 57.543 56.100 0.141 0.000 0.960 104 R CB -0.404 29.956 30.300 0.101 0.000 0.856 104 R HN 0.343 nan 8.270 nan 0.000 0.436 105 A N 0.645 123.541 122.820 0.127 0.000 1.940 105 A HA -0.114 4.206 4.320 0.000 0.000 0.219 105 A C 2.338 179.983 177.584 0.101 0.000 1.176 105 A CA 1.804 53.934 52.037 0.154 0.000 0.631 105 A CB -1.097 18.022 19.000 0.199 0.000 0.814 105 A HN 0.498 nan 8.150 nan 0.000 0.446 106 G N -0.124 108.727 108.800 0.085 0.000 2.442 106 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 106 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 106 G C 1.541 176.416 174.900 -0.041 0.000 1.141 106 G CA 1.114 46.229 45.100 0.025 0.000 0.763 106 G HN 0.458 nan 8.290 nan 0.000 0.554 107 L N -0.138 121.080 121.223 -0.008 0.000 2.027 107 L HA -0.028 4.312 4.340 0.000 0.000 0.206 107 L C 3.167 179.989 176.870 -0.080 0.000 1.074 107 L CA 0.722 55.530 54.840 -0.054 0.000 0.745 107 L CB -0.360 41.714 42.059 0.025 0.000 0.898 107 L HN 0.066 nan 8.230 nan 0.000 0.433 108 R N 0.479 120.957 120.500 -0.037 0.000 2.117 108 R HA -0.143 4.197 4.340 0.000 0.000 0.243 108 R C 2.140 178.347 176.300 -0.154 0.000 1.143 108 R CA 1.347 57.413 56.100 -0.057 0.000 0.968 108 R CB -1.031 29.276 30.300 0.012 0.000 0.863 108 R HN 0.411 nan 8.270 nan 0.000 0.444 109 L N -0.016 121.087 121.223 -0.200 0.000 2.109 109 L HA -0.015 4.325 4.340 0.000 0.000 0.207 109 L C 2.615 179.294 176.870 -0.319 0.000 1.086 109 L CA 1.089 55.715 54.840 -0.356 0.000 0.760 109 L CB -0.577 41.297 42.059 -0.308 0.000 0.910 109 L HN 0.128 nan 8.230 nan 0.000 0.437 110 A N -0.231 122.423 122.820 -0.277 0.000 1.897 110 A HA -0.155 4.165 4.320 0.000 0.000 0.215 110 A C 2.333 179.693 177.584 -0.373 0.000 1.181 110 A CA 2.063 53.843 52.037 -0.429 0.000 0.620 110 A CB -0.866 17.885 19.000 -0.414 0.000 0.821 110 A HN 0.348 nan 8.150 nan 0.000 0.443 111 T N 0.378 114.779 114.554 -0.254 0.000 2.881 111 T HA 0.014 4.364 4.350 0.000 0.000 0.270 111 T C 1.851 176.453 174.700 -0.164 0.000 1.068 111 T CA 1.317 63.302 62.100 -0.191 0.000 1.131 111 T CB -0.257 68.528 68.868 -0.138 0.000 0.871 111 T HN 0.553 nan 8.240 nan 0.000 0.479 112 A N 0.354 123.066 122.820 -0.181 0.000 2.251 112 A HA 0.529 4.849 4.320 0.000 0.000 0.209 112 A C 1.854 179.361 177.584 -0.129 0.000 1.187 112 A CA 0.663 52.621 52.037 -0.132 0.000 0.823 112 A CB -0.618 18.306 19.000 -0.127 0.000 0.846 112 A HN 0.707 nan 8.150 nan 0.000 0.486 113 G N -0.916 107.780 108.800 -0.174 0.000 2.160 113 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 113 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 113 G C 0.149 174.994 174.900 -0.091 0.000 1.022 113 G CA 0.093 45.119 45.100 -0.124 0.000 0.741 113 G HN 0.720 nan 8.290 nan 0.000 0.508 114 V N 2.477 122.298 119.914 -0.155 0.000 2.599 114 V HA 0.296 4.416 4.120 0.000 0.000 0.300 114 V C -0.761 175.352 176.094 0.032 0.000 1.034 114 V CA -0.445 61.787 62.300 -0.114 0.000 1.115 114 V CB 0.978 32.650 31.823 -0.252 0.000 0.934 114 V HN 0.358 nan 8.190 nan 0.000 0.485 115 P HA 0.271 nan 4.420 nan 0.000 0.276 115 P C -0.595 176.739 177.300 0.056 0.000 1.230 115 P CA 0.018 63.160 63.100 0.069 0.000 0.776 115 P CB 1.307 33.026 31.700 0.032 0.000 0.888 116 V N 4.290 124.188 119.914 -0.026 0.000 2.975 116 V HA 0.749 4.869 4.120 0.000 0.000 0.318 116 V C 0.469 176.512 176.094 -0.084 0.000 1.077 116 V CA -0.292 61.944 62.300 -0.107 0.000 1.000 116 V CB 1.608 33.155 31.823 -0.460 0.000 1.066 116 V HN 0.794 nan 8.190 nan 0.000 0.452 121 P HA 0.466 nan 4.420 nan 0.000 0.287 121 P C -1.219 175.956 177.300 -0.208 0.000 1.290 121 P CA -0.557 62.440 63.100 -0.172 0.000 0.889 121 P CB 1.266 32.907 31.700 -0.097 0.000 1.190 122 H N 0.820 119.825 119.070 -0.108 0.000 2.690 122 H HA 0.087 4.643 4.556 0.000 0.000 0.365 122 H C -1.407 173.761 175.328 -0.267 0.000 1.142 122 H CA -1.115 54.841 56.048 -0.155 0.000 1.417 122 H CB 0.029 29.719 29.762 -0.120 0.000 1.446 122 H HN 0.285 nan 8.280 nan 0.000 0.599 123 P HA -0.191 nan 4.420 nan 0.000 0.213 123 P C 1.649 178.311 177.300 -1.062 0.000 1.170 123 P CA 1.181 63.808 63.100 -0.789 0.000 0.898 123 P CB -0.085 31.080 31.700 -0.892 0.000 0.787 124 F N 0.283 119.781 119.950 -0.755 0.000 2.161 124 F HA -0.195 4.332 4.527 0.000 0.000 0.300 124 F C 2.009 177.715 175.800 -0.157 0.000 1.089 124 F CA 1.756 59.539 58.000 -0.362 0.000 1.282 124 F CB -1.113 37.785 39.000 -0.170 0.000 1.010 124 F HN -0.117 nan 8.300 nan 0.000 0.485 125 T N -0.407 114.077 114.554 -0.117 0.000 2.708 125 T HA -0.268 4.082 4.350 0.000 0.000 0.266 125 T C 1.750 176.359 174.700 -0.152 0.000 1.037 125 T CA 1.756 63.786 62.100 -0.117 0.000 1.146 125 T CB -0.360 68.493 68.868 -0.026 0.000 0.865 125 T HN 0.434 nan 8.240 nan 0.000 0.435 126 E N -0.204 119.904 120.200 -0.153 0.000 2.072 126 E HA -0.136 4.214 4.350 0.000 0.000 0.191 126 E C 1.887 178.528 176.600 0.069 0.000 0.985 126 E CA 1.147 57.515 56.400 -0.052 0.000 0.801 126 E CB -0.185 29.492 29.700 -0.039 0.000 0.750 126 E HN 0.508 nan 8.360 nan 0.000 0.452 127 W N 1.123 122.338 121.300 -0.142 0.000 2.363 127 W HA -0.045 4.615 4.660 0.000 0.000 0.296 127 W C 2.495 178.861 176.519 -0.256 0.000 1.212 127 W CA 1.032 58.277 57.345 -0.167 0.000 1.260 127 W CB -0.986 28.388 29.460 -0.144 0.000 1.131 127 W HN 0.220 nan 8.180 nan 0.000 0.530 128 R N 0.740 121.111 120.500 -0.214 0.000 2.090 128 R HA -0.126 4.214 4.340 0.000 0.000 0.228 128 R C 1.990 178.220 176.300 -0.117 0.000 1.110 128 R CA 1.722 57.651 56.100 -0.285 0.000 0.973 128 R CB -0.296 29.699 30.300 -0.509 0.000 0.869 128 R HN 0.111 nan 8.270 nan 0.000 0.440 129 E N 0.343 120.495 120.200 -0.080 0.000 2.038 129 E HA -0.201 4.149 4.350 0.000 0.000 0.195 129 E C 1.981 178.579 176.600 -0.002 0.000 1.000 129 E CA 1.609 57.990 56.400 -0.032 0.000 0.803 129 E CB -0.026 29.662 29.700 -0.020 0.000 0.750 129 E HN 0.343 nan 8.360 nan 0.000 0.448 130 I N 0.806 121.389 120.570 0.023 0.000 2.179 130 I HA -0.248 3.922 4.170 0.000 0.000 0.242 130 I C 2.527 178.660 176.117 0.027 0.000 1.088 130 I CA 1.174 62.496 61.300 0.037 0.000 1.357 130 I CB -1.024 37.014 38.000 0.063 0.000 1.051 130 I HN 0.089 nan 8.210 nan 0.000 0.409 131 A N 1.402 124.232 122.820 0.016 0.000 1.873 131 A HA -0.183 4.138 4.320 0.000 0.000 0.215 131 A C 2.470 180.062 177.584 0.012 0.000 1.186 131 A CA 2.435 54.480 52.037 0.015 0.000 0.616 131 A CB -1.122 17.874 19.000 -0.008 0.000 0.823 131 A HN 0.548 nan 8.150 nan 0.000 0.442 132 T N -2.599 111.952 114.554 -0.005 0.000 2.777 132 T HA -0.153 4.197 4.350 0.000 0.000 0.266 132 T C 2.105 176.811 174.700 0.010 0.000 1.040 132 T CA 1.850 63.949 62.100 -0.001 0.000 1.141 132 T CB -0.737 68.124 68.868 -0.013 0.000 0.868 132 T HN 0.368 nan 8.240 nan 0.000 0.444 133 S N 0.944 116.650 115.700 0.011 0.000 2.368 133 S HA -0.133 4.337 4.470 0.000 0.000 0.225 133 S C 2.314 176.928 174.600 0.024 0.000 1.030 133 S CA 0.665 58.875 58.200 0.016 0.000 0.999 133 S CB -0.382 62.828 63.200 0.017 0.000 0.844 133 S HN 0.334 nan 8.310 nan 0.000 0.459 134 R N 0.555 121.074 120.500 0.032 0.000 2.115 134 R HA 0.157 4.497 4.340 0.000 0.000 0.226 134 R C 2.272 178.595 176.300 0.038 0.000 1.100 134 R CA 0.751 56.875 56.100 0.040 0.000 0.980 134 R CB -1.038 29.295 30.300 0.054 0.000 0.875 134 R HN 0.458 nan 8.270 nan 0.000 0.445 135 L N 0.315 121.561 121.223 0.038 0.000 2.109 135 L HA -0.087 4.253 4.340 0.000 0.000 0.207 135 L C 2.308 179.191 176.870 0.021 0.000 1.086 135 L CA 0.893 55.753 54.840 0.033 0.000 0.760 135 L CB -0.343 41.736 42.059 0.032 0.000 0.910 135 L HN 0.074 nan 8.230 nan 0.000 0.437 136 L N -0.688 120.547 121.223 0.020 0.000 2.156 136 L HA -0.191 4.149 4.340 0.000 0.000 0.208 136 L C 2.013 178.894 176.870 0.018 0.000 1.095 136 L CA 1.014 55.864 54.840 0.018 0.000 0.770 136 L CB -0.425 41.643 42.059 0.016 0.000 0.914 136 L HN 0.241 nan 8.230 nan 0.000 0.439 137 D N 0.020 120.432 120.400 0.020 0.000 2.183 137 D HA -0.120 4.520 4.640 0.000 0.000 0.203 137 D C 2.190 178.501 176.300 0.018 0.000 0.969 137 D CA 1.076 55.089 54.000 0.021 0.000 0.842 137 D CB 0.209 41.024 40.800 0.026 0.000 0.957 137 D HN 0.234 nan 8.370 nan 0.000 0.484 138 A N -0.277 122.549 122.820 0.011 0.000 1.972 138 A HA -0.101 4.219 4.320 0.000 0.000 0.219 138 A C 2.367 179.945 177.584 -0.010 0.000 1.169 138 A CA 1.198 53.230 52.037 -0.008 0.000 0.635 138 A CB -0.639 18.341 19.000 -0.033 0.000 0.810 138 A HN 0.200 nan 8.150 nan 0.000 0.446 139 V N 1.074 120.989 119.914 0.002 0.000 2.307 139 V HA -0.286 3.834 4.120 0.000 0.000 0.245 139 V C 2.655 178.759 176.094 0.016 0.000 1.045 139 V CA 2.314 64.620 62.300 0.009 0.000 1.024 139 V CB -0.898 30.937 31.823 0.020 0.000 0.651 139 V HN 0.841 nan 8.190 nan 0.000 0.449 140 R N 0.385 120.896 120.500 0.018 0.000 2.235 140 R HA -0.085 4.255 4.340 0.000 0.000 0.213 140 R C 1.805 178.118 176.300 0.022 0.000 1.059 140 R CA 1.167 57.279 56.100 0.021 0.000 0.997 140 R CB -0.398 29.914 30.300 0.020 0.000 0.884 140 R HN 0.485 nan 8.270 nan 0.000 0.462 141 Q N 0.549 120.362 119.800 0.021 0.000 2.403 141 Q HA 0.148 4.488 4.340 0.000 0.000 0.203 141 Q C -0.109 175.907 176.000 0.026 0.000 0.932 141 Q CA 0.439 56.257 55.803 0.026 0.000 0.945 141 Q CB 0.608 29.366 28.738 0.032 0.000 1.045 141 Q HN 0.393 nan 8.270 nan 0.000 0.511 142 S N 0.458 116.169 115.700 0.018 0.000 3.261 142 S HA -0.156 4.314 4.470 0.000 0.000 0.287 142 S C 0.300 174.897 174.600 -0.004 0.000 1.281 142 S CA 0.901 59.111 58.200 0.016 0.000 1.053 142 S CB -1.022 62.196 63.200 0.030 0.000 1.251 142 S HN 0.499 nan 8.310 nan 0.000 0.659 143 D N 0.342 120.730 120.400 -0.021 0.000 2.323 143 D HA 0.197 4.837 4.640 0.000 0.000 0.209 143 D C 0.515 176.720 176.300 -0.160 0.000 0.973 143 D CA 0.743 54.702 54.000 -0.069 0.000 0.874 143 D CB 0.339 41.075 40.800 -0.108 0.000 0.930 143 D HN 0.409 nan 8.370 nan 0.000 0.521 144 V N 0.274 120.109 119.914 -0.132 0.000 2.709 144 V HA 0.188 4.308 4.120 0.000 0.000 0.308 144 V C -0.403 175.626 176.094 -0.108 0.000 1.062 144 V CA -0.905 61.301 62.300 -0.157 0.000 0.901 144 V CB 2.117 33.897 31.823 -0.072 0.000 1.003 144 V HN 0.053 nan 8.190 nan 0.000 0.425 145 H N 1.897 120.976 119.070 0.014 0.000 2.871 145 H HA 0.067 4.623 4.556 0.000 0.000 0.355 145 H C 0.932 176.269 175.328 0.014 0.000 1.092 145 H CA 0.283 56.340 56.048 0.016 0.000 1.420 145 H CB 0.873 30.646 29.762 0.018 0.000 1.400 145 H HN 0.633 nan 8.280 nan 0.000 0.604 146 Q N 1.260 121.149 119.800 0.148 0.000 2.224 146 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 146 Q C 0.493 176.534 176.000 0.069 0.000 0.970 146 Q CA 0.912 56.764 55.803 0.081 0.000 0.865 146 Q CB 0.262 29.035 28.738 0.059 0.000 0.922 146 Q HN 0.691 nan 8.270 nan 0.000 0.445 147 D N 0.940 121.386 120.400 0.077 0.000 2.352 147 D HA 0.005 4.645 4.640 0.000 0.000 0.232 147 D C 0.571 176.901 176.300 0.051 0.000 1.055 147 D CA 0.171 54.200 54.000 0.047 0.000 0.891 147 D CB -0.241 40.572 40.800 0.022 0.000 0.897 147 D HN 0.396 nan 8.370 nan 0.000 0.529 148 I N -1.467 119.142 120.570 0.066 0.000 2.696 148 I HA 0.089 4.259 4.170 0.000 0.000 0.284 148 I C 0.449 176.587 176.117 0.035 0.000 1.129 148 I CA -0.284 61.047 61.300 0.052 0.000 1.410 148 I CB 0.803 38.834 38.000 0.052 0.000 1.399 148 I HN -0.312 nan 8.210 nan 0.000 0.579 149 D N 5.551 125.969 120.400 0.029 0.000 2.411 149 D HA 0.111 4.751 4.640 0.000 0.000 0.225 149 D C 1.241 177.555 176.300 0.023 0.000 1.156 149 D CA -0.326 53.689 54.000 0.025 0.000 0.874 149 D CB 1.572 42.388 40.800 0.026 0.000 1.034 149 D HN 0.654 nan 8.370 nan 0.000 0.502 150 V N 1.875 121.801 119.914 0.020 0.000 2.407 150 V HA -0.194 3.926 4.120 0.000 0.000 0.248 150 V C 1.547 177.651 176.094 0.017 0.000 1.055 150 V CA 1.301 63.609 62.300 0.014 0.000 1.049 150 V CB -0.345 31.484 31.823 0.011 0.000 0.662 150 V HN 0.309 nan 8.190 nan 0.000 0.455 151 D N 0.965 121.379 120.400 0.025 0.000 2.092 151 D HA -0.123 4.517 4.640 0.000 0.000 0.193 151 D C 2.497 178.849 176.300 0.087 0.000 0.994 151 D CA 2.056 56.081 54.000 0.042 0.000 0.828 151 D CB -0.438 40.385 40.800 0.039 0.000 0.963 151 D HN 0.513 nan 8.370 nan 0.000 0.450 152 S N -0.277 115.469 115.700 0.077 0.000 2.370 152 S HA -0.114 4.356 4.470 0.000 0.000 0.226 152 S C 2.269 176.908 174.600 0.064 0.000 1.033 152 S CA 0.591 58.849 58.200 0.097 0.000 1.011 152 S CB -0.166 63.069 63.200 0.059 0.000 0.852 152 S HN 0.074 nan 8.310 nan 0.000 0.457 153 V N 1.873 121.797 119.914 0.016 0.000 2.295 153 V HA -0.208 3.912 4.120 0.000 0.000 0.246 153 V C 2.632 178.691 176.094 -0.058 0.000 1.049 153 V CA 1.731 64.002 62.300 -0.048 0.000 1.024 153 V CB -1.238 30.551 31.823 -0.057 0.000 0.648 153 V HN 0.542 nan 8.190 nan 0.000 0.447 154 A N -1.123 121.696 122.820 -0.003 0.000 1.908 154 A HA -0.309 4.011 4.320 0.000 0.000 0.218 154 A C 2.216 179.874 177.584 0.125 0.000 1.181 154 A CA 2.220 54.261 52.037 0.007 0.000 0.627 154 A CB -0.954 18.033 19.000 -0.021 0.000 0.818 154 A HN 0.743 nan 8.150 nan 0.000 0.445 155 H N -1.108 118.025 119.070 0.106 0.000 2.326 155 H HA -0.114 4.442 4.556 0.000 0.000 0.301 155 H C 2.283 177.656 175.328 0.076 0.000 1.081 155 H CA 1.639 57.822 56.048 0.226 0.000 1.334 155 H CB 0.061 29.945 29.762 0.203 0.000 1.385 155 H HN 0.433 nan 8.280 nan 0.000 0.504 156 T N 1.234 115.759 114.554 -0.049 0.000 2.653 156 T HA -0.202 4.148 4.350 0.000 0.000 0.268 156 T C 2.220 176.788 174.700 -0.220 0.000 1.035 156 T CA 1.598 63.591 62.100 -0.179 0.000 1.154 156 T CB -0.315 68.457 68.868 -0.162 0.000 0.862 156 T HN 0.232 nan 8.240 nan 0.000 0.441 157 L N 0.266 121.351 121.223 -0.230 0.000 2.027 157 L HA -0.069 4.271 4.340 0.000 0.000 0.206 157 L C 2.658 179.409 176.870 -0.198 0.000 1.074 157 L CA 0.858 55.503 54.840 -0.324 0.000 0.745 157 L CB -0.539 41.297 42.059 -0.373 0.000 0.898 157 L HN 0.147 nan 8.230 nan 0.000 0.433 158 V N -1.088 118.798 119.914 -0.047 0.000 2.332 158 V HA -0.355 3.765 4.120 0.000 0.000 0.248 158 V C 2.459 178.551 176.094 -0.004 0.000 1.055 158 V CA 1.892 64.227 62.300 0.058 0.000 1.038 158 V CB -0.530 31.537 31.823 0.406 0.000 0.651 158 V HN 0.566 nan 8.190 nan 0.000 0.450 159 C N 0.498 119.754 119.300 -0.074 0.000 2.448 159 C HA -0.053 4.407 4.460 0.000 0.000 0.280 159 C C 3.152 178.062 174.990 -0.133 0.000 1.398 159 C CA 1.006 59.945 59.018 -0.131 0.000 1.774 159 C CB -1.086 26.493 27.740 -0.269 0.000 1.888 159 C HN 0.799 nan 8.230 nan 0.000 0.519 160 S N 0.418 116.019 115.700 -0.164 0.000 2.387 160 S HA -0.089 4.381 4.470 0.000 0.000 0.226 160 S C 1.674 176.188 174.600 -0.145 0.000 1.026 160 S CA 1.560 59.659 58.200 -0.168 0.000 0.972 160 S CB -0.638 62.425 63.200 -0.229 0.000 0.814 160 S HN 0.388 nan 8.310 nan 0.000 0.477 161 V N 2.557 122.382 119.914 -0.149 0.000 2.307 161 V HA -0.129 3.992 4.120 0.000 0.000 0.245 161 V C 2.806 178.857 176.094 -0.072 0.000 1.045 161 V CA 1.721 63.944 62.300 -0.128 0.000 1.024 161 V CB -0.874 30.853 31.823 -0.159 0.000 0.651 161 V HN 0.633 nan 8.190 nan 0.000 0.449 162 V N -1.689 118.201 119.914 -0.041 0.000 2.599 162 V HA 0.453 4.573 4.120 0.000 0.000 0.245 162 V C 1.615 177.697 176.094 -0.020 0.000 1.046 162 V CA 0.844 63.140 62.300 -0.008 0.000 1.065 162 V CB -1.351 30.493 31.823 0.036 0.000 0.703 162 V HN 0.724 nan 8.190 nan 0.000 0.464 163 G N 1.685 110.462 108.800 -0.040 0.000 2.566 163 G HA2 -0.403 3.557 3.960 0.000 0.000 0.280 163 G HA3 -0.403 3.557 3.960 0.000 0.000 0.280 163 G C 0.953 175.834 174.900 -0.031 0.000 1.225 163 G CA 1.801 46.875 45.100 -0.044 0.000 0.966 163 G HN 1.274 nan 8.290 nan 0.000 0.560 164 T N -1.140 113.399 114.554 -0.025 0.000 3.072 164 T HA 0.069 4.419 4.350 0.000 0.000 0.266 164 T C 1.997 176.692 174.700 -0.008 0.000 1.127 164 T CA 1.535 63.624 62.100 -0.018 0.000 1.107 164 T CB -0.123 68.736 68.868 -0.015 0.000 0.910 164 T HN 0.671 nan 8.240 nan 0.000 0.513 165 R N 0.528 121.026 120.500 -0.003 0.000 2.339 165 R HA 0.172 4.512 4.340 0.000 0.000 0.199 165 R C 2.256 178.567 176.300 0.018 0.000 1.018 165 R CA 0.322 56.427 56.100 0.009 0.000 1.036 165 R CB -0.574 29.734 30.300 0.013 0.000 0.899 165 R HN 0.307 nan 8.270 nan 0.000 0.473 166 V N 1.279 121.200 119.914 0.012 0.000 2.720 166 V HA -0.118 4.003 4.120 0.000 0.000 0.256 166 V C 1.353 177.453 176.094 0.009 0.000 1.082 166 V CA 1.781 64.091 62.300 0.017 0.000 1.101 166 V CB 0.204 32.029 31.823 0.004 0.000 0.693 166 V HN 0.286 nan 8.190 nan 0.000 0.479 167 V N -1.757 118.160 119.914 0.004 0.000 2.909 167 V HA 0.846 4.966 4.120 0.000 0.000 0.362 167 V C 0.198 176.299 176.094 0.012 0.000 1.356 167 V CA 0.215 62.517 62.300 0.003 0.000 1.195 167 V CB 0.063 31.881 31.823 -0.008 0.000 1.256 167 V HN 0.654 nan 8.190 nan 0.000 0.567 168 G N -0.572 108.240 108.800 0.020 0.000 1.875 168 G HA2 0.401 4.361 3.960 0.000 0.000 0.218 168 G HA3 0.401 4.361 3.960 0.000 0.000 0.218 168 G C 0.468 175.381 174.900 0.023 0.000 1.648 168 G CA -0.067 45.047 45.100 0.023 0.000 0.941 168 G HN 0.695 nan 8.290 nan 0.000 0.689 169 G N 0.899 109.717 108.800 0.031 0.000 2.479 169 G HA2 0.017 3.977 3.960 0.000 0.000 0.220 169 G HA3 0.017 3.977 3.960 0.000 0.000 0.220 169 G C 1.779 176.690 174.900 0.019 0.000 1.115 169 G CA 2.455 47.572 45.100 0.029 0.000 0.757 169 G HN 1.569 nan 8.290 nan 0.000 0.560 170 T N -0.957 113.606 114.554 0.015 0.000 3.067 170 T HA 0.183 4.533 4.350 0.000 0.000 0.261 170 T C 2.272 176.976 174.700 0.006 0.000 1.110 170 T CA 0.090 62.196 62.100 0.009 0.000 1.113 170 T CB -0.136 68.735 68.868 0.005 0.000 0.917 170 T HN 0.205 nan 8.240 nan 0.000 0.499 171 L N -0.021 121.206 121.223 0.006 0.000 2.265 171 L HA 0.151 4.491 4.340 0.000 0.000 0.215 171 L C 1.248 178.119 176.870 0.001 0.000 1.117 171 L CA 1.052 55.893 54.840 0.002 0.000 0.782 171 L CB -0.305 41.755 42.059 0.001 0.000 0.914 171 L HN 0.350 nan 8.230 nan 0.000 0.441 172 E N -1.122 119.080 120.200 0.003 0.000 2.356 172 E HA 0.347 4.697 4.350 0.000 0.000 0.275 172 E C -2.496 174.107 176.600 0.005 0.000 0.904 172 E CA -1.989 54.412 56.400 0.002 0.000 0.757 172 E CB 2.697 32.396 29.700 -0.002 0.000 1.232 172 E HN -0.253 nan 8.360 nan 0.000 0.442 173 P HA 0.092 nan 4.420 nan 0.000 0.271 173 P C -0.737 176.568 177.300 0.008 0.000 1.216 173 P CA 0.012 63.117 63.100 0.007 0.000 0.771 173 P CB 0.554 32.258 31.700 0.007 0.000 0.864 174 A N 3.081 125.907 122.820 0.011 0.000 2.492 174 A HA 0.426 4.746 4.320 0.000 0.000 0.236 174 A C 1.558 179.148 177.584 0.011 0.000 1.078 174 A CA 0.799 52.843 52.037 0.012 0.000 0.773 174 A CB -1.138 17.871 19.000 0.015 0.000 1.023 174 A HN 0.864 nan 8.150 nan 0.000 0.504 175 G N 0.254 109.061 108.800 0.012 0.000 2.194 175 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 175 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 175 G C 0.818 175.728 174.900 0.016 0.000 0.987 175 G CA 0.629 45.739 45.100 0.016 0.000 0.635 175 G HN 0.815 nan 8.290 nan 0.000 0.520 176 R N 0.263 120.768 120.500 0.009 0.000 2.317 176 R HA 0.316 4.656 4.340 0.000 0.000 0.208 176 R C 1.847 178.143 176.300 -0.005 0.000 0.914 176 R CA 0.548 56.652 56.100 0.006 0.000 1.060 176 R CB 0.032 30.332 30.300 0.001 0.000 1.015 176 R HN 0.377 nan 8.270 nan 0.000 0.498 177 E N 0.823 121.017 120.200 -0.010 0.000 2.085 177 E HA -0.153 4.197 4.350 0.000 0.000 0.194 177 E C -0.973 175.603 176.600 -0.040 0.000 0.994 177 E CA 1.419 57.798 56.400 -0.035 0.000 0.801 177 E CB -0.969 28.709 29.700 -0.036 0.000 0.743 177 E HN 0.252 nan 8.360 nan 0.000 0.453 178 P HA -0.114 nan 4.420 nan 0.000 0.218 178 P C 1.246 178.606 177.300 0.100 0.000 1.149 178 P CA 1.061 64.222 63.100 0.101 0.000 0.817 178 P CB 0.170 31.969 31.700 0.164 0.000 0.785 179 R N 0.258 120.787 120.500 0.048 0.000 2.062 179 R HA 0.008 4.349 4.340 0.000 0.000 0.231 179 R C 2.280 178.562 176.300 -0.030 0.000 1.136 179 R CA 1.465 57.583 56.100 0.029 0.000 0.948 179 R CB -0.759 29.555 30.300 0.024 0.000 0.845 179 R HN 0.152 nan 8.270 nan 0.000 0.430 180 R N 0.292 120.761 120.500 -0.053 0.000 2.081 180 R HA -0.148 4.192 4.340 0.000 0.000 0.235 180 R C 2.295 178.507 176.300 -0.147 0.000 1.131 180 R CA 1.375 57.422 56.100 -0.089 0.000 0.960 180 R CB -0.585 29.665 30.300 -0.084 0.000 0.856 180 R HN 0.114 nan 8.270 nan 0.000 0.436 181 L N 0.802 121.917 121.223 -0.180 0.000 2.046 181 L HA -0.077 4.263 4.340 0.000 0.000 0.208 181 L C 2.236 178.988 176.870 -0.197 0.000 1.077 181 L CA 1.948 56.618 54.840 -0.283 0.000 0.747 181 L CB -0.568 41.225 42.059 -0.442 0.000 0.896 181 L HN 0.105 nan 8.230 nan 0.000 0.432 182 A N -0.918 121.846 122.820 -0.093 0.000 1.930 182 A HA -0.143 4.177 4.320 0.000 0.000 0.217 182 A C 1.486 178.674 177.584 -0.660 0.000 1.175 182 A CA 0.972 52.951 52.037 -0.096 0.000 0.627 182 A CB -0.627 18.386 19.000 0.022 0.000 0.815 182 A HN 0.550 nan 8.150 nan 0.000 0.443 186 Y N 1.416 121.890 120.300 0.290 0.000 2.151 186 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 186 Y C 2.073 178.048 175.900 0.125 0.000 1.166 186 Y CA 1.353 59.560 58.100 0.179 0.000 1.163 186 Y CB -1.514 37.022 38.460 0.126 0.000 0.974 186 Y HN -0.009 nan 8.280 nan 0.000 0.511 187 I N -0.809 119.899 120.570 0.230 0.000 2.252 187 I HA -0.277 3.893 4.170 0.000 0.000 0.245 187 I C 2.266 178.444 176.117 0.102 0.000 1.102 187 I CA 1.023 62.399 61.300 0.127 0.000 1.385 187 I CB -0.439 37.594 38.000 0.055 0.000 1.064 187 I HN 0.140 nan 8.210 nan 0.000 0.414 188 L N 0.219 121.493 121.223 0.085 0.000 2.046 188 L HA -0.227 4.113 4.340 0.000 0.000 0.208 188 L C 2.471 179.422 176.870 0.135 0.000 1.077 188 L CA 1.510 56.389 54.840 0.066 0.000 0.747 188 L CB -0.399 41.650 42.059 -0.016 0.000 0.896 188 L HN 0.210 nan 8.230 nan 0.000 0.432 189 I N -0.727 119.974 120.570 0.217 0.000 2.202 189 I HA -0.274 3.896 4.170 0.000 0.000 0.242 189 I C 2.736 178.930 176.117 0.129 0.000 1.091 189 I CA 1.172 62.583 61.300 0.185 0.000 1.368 189 I CB -0.288 37.859 38.000 0.244 0.000 1.058 189 I HN 0.147 nan 8.210 nan 0.000 0.410 190 R N 0.728 121.310 120.500 0.137 0.000 2.117 190 R HA -0.089 4.251 4.340 0.000 0.000 0.243 190 R C 1.263 177.626 176.300 0.105 0.000 1.143 190 R CA 1.114 57.279 56.100 0.108 0.000 0.968 190 R CB -0.547 29.814 30.300 0.101 0.000 0.863 190 R HN 0.423 nan 8.270 nan 0.000 0.444 194 P HA 0.078 nan 4.420 nan 0.000 0.267 194 P C 0.937 178.274 177.300 0.061 0.000 1.200 194 P CA 0.360 63.460 63.100 -0.001 0.000 0.772 194 P CB 0.877 32.591 31.700 0.023 0.000 0.855 195 V N 2.633 122.607 119.914 0.099 0.000 2.568 195 V HA -0.230 3.890 4.120 0.000 0.000 0.253 195 V C 1.903 178.030 176.094 0.057 0.000 1.072 195 V CA 2.953 65.298 62.300 0.074 0.000 1.084 195 V CB -1.464 30.401 31.823 0.070 0.000 0.676 195 V HN 0.781 nan 8.190 nan 0.000 0.469 196 T N -2.394 112.193 114.554 0.055 0.000 3.035 196 T HA -0.085 4.265 4.350 0.000 0.000 0.268 196 T C 1.717 176.442 174.700 0.042 0.000 1.109 196 T CA 1.206 63.331 62.100 0.042 0.000 1.119 196 T CB -0.259 68.633 68.868 0.040 0.000 0.900 196 T HN 0.559 nan 8.240 nan 0.000 0.503 197 R N -0.539 120.000 120.500 0.065 0.000 2.487 197 R HA 0.401 4.741 4.340 0.000 0.000 0.272 197 R C 2.484 178.871 176.300 0.144 0.000 0.928 197 R CA -0.408 55.750 56.100 0.098 0.000 1.077 197 R CB 0.278 30.671 30.300 0.156 0.000 1.265 197 R HN 0.203 nan 8.270 nan 0.000 0.537 198 R N 0.940 121.507 120.500 0.111 0.000 2.080 198 R HA -0.102 4.238 4.340 0.000 0.000 0.236 198 R C 2.185 178.541 176.300 0.092 0.000 1.137 198 R CA 1.827 58.002 56.100 0.125 0.000 0.943 198 R CB -0.423 29.926 30.300 0.082 0.000 0.846 198 R HN 0.159 nan 8.270 nan 0.000 0.431 199 A N 1.660 124.499 122.820 0.033 0.000 1.927 199 A HA -0.243 4.077 4.320 0.000 0.000 0.220 199 A C 2.183 179.740 177.584 -0.046 0.000 1.185 199 A CA 1.680 53.712 52.037 -0.009 0.000 0.639 199 A CB -0.601 18.386 19.000 -0.022 0.000 0.820 199 A HN 0.175 nan 8.150 nan 0.000 0.451 200 R N -1.434 119.007 120.500 -0.098 0.000 2.092 200 R HA -0.124 4.216 4.340 0.000 0.000 0.231 200 R C 1.674 177.797 176.300 -0.295 0.000 1.119 200 R CA 1.824 57.784 56.100 -0.233 0.000 0.970 200 R CB -0.598 29.494 30.300 -0.346 0.000 0.864 200 R HN 0.587 nan 8.270 nan 0.000 0.440 201 Y N -0.033 120.240 120.300 -0.046 0.000 2.337 201 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 201 Y C 2.437 178.323 175.900 -0.022 0.000 1.123 201 Y CA 0.761 58.824 58.100 -0.060 0.000 1.201 201 Y CB -0.209 38.219 38.460 -0.054 0.000 1.011 201 Y HN -0.207 nan 8.280 nan 0.000 0.545 202 V N -0.172 119.812 119.914 0.117 0.000 2.295 202 V HA -0.298 3.822 4.120 0.000 0.000 0.246 202 V C 2.432 178.537 176.094 0.017 0.000 1.049 202 V CA 2.492 64.838 62.300 0.075 0.000 1.024 202 V CB -1.213 30.604 31.823 -0.011 0.000 0.648 202 V HN 0.606 nan 8.190 nan 0.000 0.447 203 T N -1.266 113.267 114.554 -0.034 0.000 2.867 203 T HA -0.150 4.200 4.350 0.000 0.000 0.268 203 T C 1.872 176.534 174.700 -0.063 0.000 1.057 203 T CA 1.490 63.556 62.100 -0.056 0.000 1.136 203 T CB -0.381 68.442 68.868 -0.075 0.000 0.874 203 T HN 0.289 nan 8.240 nan 0.000 0.466 204 L N 1.770 122.943 121.223 -0.084 0.000 2.056 204 L HA 0.283 4.623 4.340 0.000 0.000 0.207 204 L C 2.815 179.610 176.870 -0.126 0.000 1.078 204 L CA 1.718 56.481 54.840 -0.129 0.000 0.749 204 L CB -1.202 40.759 42.059 -0.164 0.000 0.901 204 L HN 0.324 nan 8.230 nan 0.000 0.433 205 A N -0.327 122.489 122.820 -0.008 0.000 1.877 205 A HA -0.101 4.219 4.320 0.000 0.000 0.216 205 A C 2.462 180.105 177.584 0.098 0.000 1.186 205 A CA 1.804 53.886 52.037 0.074 0.000 0.620 205 A CB -1.235 17.963 19.000 0.331 0.000 0.822 205 A HN 0.573 nan 8.150 nan 0.000 0.443 206 A N -0.464 122.479 122.820 0.205 0.000 1.933 206 A HA -0.178 4.142 4.320 0.000 0.000 0.218 206 A C 2.268 179.839 177.584 -0.022 0.000 1.175 206 A CA 1.754 53.887 52.037 0.160 0.000 0.628 206 A CB -0.487 18.567 19.000 0.090 0.000 0.814 206 A HN 0.565 nan 8.150 nan 0.000 0.444 207 R N -0.370 120.072 120.500 -0.096 0.000 2.062 207 R HA -0.015 4.326 4.340 0.000 0.000 0.229 207 R C 1.985 178.133 176.300 -0.253 0.000 1.128 207 R CA 1.404 57.417 56.100 -0.144 0.000 0.960 207 R CB -0.390 29.826 30.300 -0.139 0.000 0.855 207 R HN 0.509 nan 8.270 nan 0.000 0.432 208 L N 0.770 121.729 121.223 -0.440 0.000 2.083 208 L HA -0.165 4.175 4.340 0.000 0.000 0.209 208 L C 2.669 179.072 176.870 -0.779 0.000 1.083 208 L CA 1.542 55.946 54.840 -0.726 0.000 0.752 208 L CB -0.543 40.801 42.059 -1.191 0.000 0.899 208 L HN 0.388 nan 8.230 nan 0.000 0.433 209 E N -0.207 119.582 120.200 -0.685 0.000 2.058 209 E HA -0.270 4.080 4.350 0.000 0.000 0.194 209 E C 2.229 178.779 176.600 -0.084 0.000 0.997 209 E CA 1.347 57.629 56.400 -0.195 0.000 0.801 209 E CB 0.126 29.854 29.700 0.047 0.000 0.746 209 E HN 0.447 nan 8.360 nan 0.000 0.450 210 Q N 0.289 120.034 119.800 -0.092 0.000 2.119 210 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 210 Q C 1.890 177.854 176.000 -0.059 0.000 0.972 210 Q CA 1.248 57.021 55.803 -0.050 0.000 0.847 210 Q CB -0.174 28.539 28.738 -0.042 0.000 0.903 210 Q HN 0.456 nan 8.270 nan 0.000 0.433 211 E N -0.366 119.774 120.200 -0.101 0.000 2.274 211 E HA -0.073 4.278 4.350 0.000 0.000 0.194 211 E C 1.450 178.017 176.600 -0.055 0.000 0.996 211 E CA 1.088 57.439 56.400 -0.081 0.000 0.840 211 E CB 0.233 29.867 29.700 -0.110 0.000 0.772 211 E HN 0.286 nan 8.360 nan 0.000 0.491 212 T N -0.076 114.447 114.554 -0.052 0.000 2.990 212 T HA 0.081 4.431 4.350 0.000 0.000 0.237 212 T C 1.059 175.781 174.700 0.038 0.000 1.009 212 T CA 0.534 62.644 62.100 0.017 0.000 1.195 212 T CB -0.322 68.606 68.868 0.099 0.000 0.885 212 T HN 0.222 nan 8.240 nan 0.000 0.424 213 G N 0.000 108.829 108.800 0.049 0.000 5.446 213 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 213 G CA 0.000 45.130 45.100 0.050 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925