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 3e2a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 D N 0.371 120.783 120.400 0.020 0.000 2.144 2 D HA -0.049 4.590 4.640 -0.000 0.000 0.200 2 D C 1.530 177.848 176.300 0.030 0.000 0.978 2 D CA 1.621 55.636 54.000 0.024 0.000 0.833 2 D CB 0.291 41.101 40.800 0.017 0.000 0.961 2 D HN 0.336 nan 8.370 nan 0.000 0.470 3 K N 0.356 120.768 120.400 0.021 0.000 2.015 3 K HA -0.181 4.139 4.320 -0.000 0.000 0.220 3 K C 2.131 178.744 176.600 0.022 0.000 1.055 3 K CA 1.043 57.339 56.287 0.014 0.000 0.951 3 K CB -0.523 31.980 32.500 0.004 0.000 0.725 3 K HN 0.316 nan 8.250 nan 0.000 0.449 4 I N 1.407 122.003 120.570 0.043 0.000 2.202 4 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 4 I C 2.175 178.401 176.117 0.181 0.000 1.091 4 I CA 1.205 62.552 61.300 0.079 0.000 1.368 4 I CB -0.803 37.264 38.000 0.112 0.000 1.058 4 I HN 0.219 nan 8.210 nan 0.000 0.410 5 K N 0.299 120.797 120.400 0.163 0.000 2.113 5 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 5 K C 2.102 178.792 176.600 0.149 0.000 1.047 5 K CA 1.425 57.814 56.287 0.170 0.000 0.928 5 K CB -0.149 32.398 32.500 0.078 0.000 0.716 5 K HN 0.172 nan 8.250 nan 0.000 0.446 6 Q N 1.020 120.873 119.800 0.089 0.000 2.079 6 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 6 Q C 1.852 177.883 176.000 0.052 0.000 0.974 6 Q CA 1.243 57.083 55.803 0.061 0.000 0.840 6 Q CB -0.147 28.610 28.738 0.031 0.000 0.898 6 Q HN 0.116 nan 8.270 nan 0.000 0.430 7 L N -0.622 120.605 121.223 0.007 0.000 2.012 7 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 7 L C 2.028 178.845 176.870 -0.088 0.000 1.073 7 L CA 1.691 56.476 54.840 -0.093 0.000 0.748 7 L CB -0.795 41.135 42.059 -0.215 0.000 0.891 7 L HN 0.271 nan 8.230 nan 0.000 0.431 8 F N -1.070 118.897 119.950 0.029 0.000 2.171 8 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 8 F C 2.362 178.221 175.800 0.098 0.000 1.090 8 F CA 1.026 59.061 58.000 0.058 0.000 1.293 8 F CB -0.575 38.445 39.000 0.032 0.000 1.013 8 F HN 0.094 nan 8.300 nan 0.000 0.486 9 A N 0.488 123.453 122.820 0.242 0.000 1.841 9 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 9 A C 2.029 179.727 177.584 0.190 0.000 1.195 9 A CA 1.882 54.029 52.037 0.185 0.000 0.611 9 A CB -0.869 18.200 19.000 0.115 0.000 0.835 9 A HN 0.311 nan 8.150 nan 0.000 0.443 10 N N 0.487 119.264 118.700 0.127 0.000 2.192 10 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 10 N C 1.607 177.212 175.510 0.158 0.000 1.013 10 N CA 1.440 54.556 53.050 0.110 0.000 0.863 10 N CB -0.699 37.811 38.487 0.037 0.000 0.990 10 N HN 0.751 nan 8.380 nan 0.000 0.430 11 N N -0.411 118.375 118.700 0.144 0.000 2.173 11 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 11 N C 1.766 177.471 175.510 0.324 0.000 1.025 11 N CA 0.545 53.709 53.050 0.191 0.000 0.852 11 N CB -0.193 38.340 38.487 0.077 0.000 0.998 11 N HN 0.202 nan 8.380 nan 0.000 0.427 12 Y N 1.553 121.968 120.300 0.192 0.000 2.165 12 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 12 Y C 3.010 178.991 175.900 0.134 0.000 1.155 12 Y CA 2.065 60.263 58.100 0.164 0.000 1.164 12 Y CB -0.505 38.038 38.460 0.137 0.000 0.978 12 Y HN 0.100 nan 8.280 nan 0.000 0.513 13 S N -0.742 115.129 115.700 0.284 0.000 2.383 13 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 13 S C 1.857 176.529 174.600 0.119 0.000 1.026 13 S CA 1.300 59.604 58.200 0.174 0.000 0.981 13 S CB -0.882 62.422 63.200 0.175 0.000 0.818 13 S HN 0.711 nan 8.310 nan 0.000 0.472 14 W N 2.115 123.415 121.300 -0.001 0.000 2.355 14 W HA -0.012 4.648 4.660 -0.000 0.000 0.309 14 W C 2.389 178.874 176.519 -0.056 0.000 1.206 14 W CA 1.767 59.097 57.345 -0.025 0.000 1.284 14 W CB -0.765 28.683 29.460 -0.021 0.000 1.145 14 W HN 0.345 nan 8.180 nan 0.000 0.502 15 A N -0.341 122.461 122.820 -0.030 0.000 1.968 15 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 15 A C 1.852 179.226 177.584 -0.349 0.000 1.169 15 A CA 1.827 53.681 52.037 -0.305 0.000 0.638 15 A CB -0.823 18.145 19.000 -0.053 0.000 0.812 15 A HN 0.453 nan 8.150 nan 0.000 0.446 16 Q N -0.436 119.181 119.800 -0.304 0.000 2.083 16 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 16 Q C 2.267 178.144 176.000 -0.205 0.000 0.969 16 Q CA 1.526 57.169 55.803 -0.267 0.000 0.838 16 Q CB -0.208 28.389 28.738 -0.235 0.000 0.900 16 Q HN 0.569 nan 8.270 nan 0.000 0.436 17 R N -0.649 119.734 120.500 -0.195 0.000 2.115 17 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 17 R C 0.290 176.430 176.300 -0.266 0.000 1.100 17 R CA 0.527 56.520 56.100 -0.178 0.000 0.980 17 R CB 0.074 30.304 30.300 -0.117 0.000 0.875 17 R HN 0.279 nan 8.270 nan 0.000 0.445 34 T N 6.572 121.041 114.554 -0.141 0.000 2.814 34 T HA 0.436 4.785 4.350 -0.000 0.000 0.297 34 T C -2.398 172.016 174.700 -0.477 0.000 0.956 34 T CA -0.784 61.165 62.100 -0.251 0.000 1.123 34 T CB 0.516 69.263 68.868 -0.202 0.000 0.902 34 T HN 0.380 nan 8.240 nan 0.000 0.528 35 P HA 0.266 nan 4.420 nan 0.000 0.275 35 P C -0.127 176.965 177.300 -0.346 0.000 1.227 35 P CA -0.261 62.693 63.100 -0.242 0.000 0.781 35 P CB 0.559 32.231 31.700 -0.047 0.000 0.906 36 H N -0.128 118.930 119.070 -0.020 0.000 2.986 36 H HA 0.246 4.802 4.556 -0.000 0.000 0.267 36 H C -0.386 174.719 175.328 -0.373 0.000 1.072 36 H CA 0.092 55.993 56.048 -0.244 0.000 1.202 36 H CB 0.184 29.701 29.762 -0.408 0.000 1.535 36 H HN 0.401 nan 8.280 nan 0.000 0.522 37 Y N 0.554 121.013 120.300 0.265 0.000 2.477 37 Y HA 0.316 4.865 4.550 -0.000 0.000 0.347 37 Y C -0.939 175.130 175.900 0.283 0.000 0.981 37 Y CA -1.497 56.772 58.100 0.282 0.000 1.033 37 Y CB 1.805 40.438 38.460 0.287 0.000 1.245 37 Y HN -0.113 nan 8.280 nan 0.000 0.455 38 L N 4.080 125.551 121.223 0.413 0.000 2.264 38 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 38 L C -1.243 175.838 176.870 0.351 0.000 1.044 38 L CA -0.800 54.276 54.840 0.392 0.000 0.807 38 L CB 0.495 42.739 42.059 0.309 0.000 1.192 38 L HN 0.777 nan 8.230 nan 0.000 0.425 39 W N 8.299 129.673 121.300 0.124 0.000 2.361 39 W HA 0.450 5.110 4.660 -0.000 0.000 0.314 39 W C -1.420 175.120 176.519 0.035 0.000 1.041 39 W CA -0.929 56.439 57.345 0.038 0.000 1.241 39 W CB 1.439 30.902 29.460 0.005 0.000 1.279 39 W HN 0.426 nan 8.180 nan 0.000 0.436 40 I N 7.093 127.607 120.570 -0.092 0.000 2.337 40 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 40 I C 0.780 176.825 176.117 -0.119 0.000 1.041 40 I CA -0.128 61.175 61.300 0.005 0.000 1.199 40 I CB 0.558 38.581 38.000 0.038 0.000 1.370 40 I HN 0.392 nan 8.210 nan 0.000 0.470 41 G N 4.168 113.004 108.800 0.059 0.000 3.016 41 G HA2 0.467 4.427 3.960 -0.000 0.000 0.270 41 G HA3 0.467 4.427 3.960 -0.000 0.000 0.270 41 G C -1.363 173.577 174.900 0.067 0.000 1.352 41 G CA -0.460 44.693 45.100 0.089 0.000 1.060 41 G HN 0.543 nan 8.290 nan 0.000 0.538 42 C N -0.326 119.010 119.300 0.061 0.000 2.358 42 C HA 0.590 5.050 4.460 -0.000 0.000 0.342 42 C C 2.094 177.077 174.990 -0.012 0.000 1.234 42 C CA -0.157 58.899 59.018 0.062 0.000 1.969 42 C CB 0.807 28.654 27.740 0.179 0.000 2.346 42 C HN 0.677 nan 8.230 nan 0.000 0.525 43 S N 2.420 118.115 115.700 -0.008 0.000 2.400 43 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 43 S C 1.222 175.808 174.600 -0.022 0.000 1.025 43 S CA 1.845 60.019 58.200 -0.043 0.000 0.993 43 S CB -0.187 62.977 63.200 -0.060 0.000 0.808 43 S HN 0.879 nan 8.310 nan 0.000 0.478 44 D N 1.364 121.791 120.400 0.046 0.000 2.355 44 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 44 D C 0.344 176.639 176.300 -0.008 0.000 1.004 44 D CA 0.128 54.178 54.000 0.083 0.000 0.880 44 D CB -0.150 40.787 40.800 0.229 0.000 0.911 44 D HN 0.192 nan 8.370 nan 0.000 0.528 45 S N 0.575 116.109 115.700 -0.276 0.000 2.554 45 S HA 0.017 4.487 4.470 -0.000 0.000 0.290 45 S C 1.358 175.850 174.600 -0.180 0.000 1.309 45 S CA 0.187 58.097 58.200 -0.482 0.000 1.047 45 S CB 1.422 64.398 63.200 -0.373 0.000 0.828 45 S HN 0.265 nan 8.310 nan 0.000 0.509 46 R N 0.280 120.710 120.500 -0.117 0.000 2.243 46 R HA 0.183 4.523 4.340 -0.000 0.000 0.193 46 R C 0.308 176.555 176.300 -0.089 0.000 0.933 46 R CA 0.075 56.141 56.100 -0.058 0.000 1.105 46 R CB 0.166 30.477 30.300 0.017 0.000 1.169 46 R HN 0.518 nan 8.270 nan 0.000 0.599 47 V N 3.869 123.714 119.914 -0.115 0.000 2.432 47 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 47 V C -2.505 173.416 176.094 -0.289 0.000 1.043 47 V CA -2.251 59.938 62.300 -0.185 0.000 0.925 47 V CB 1.089 32.813 31.823 -0.165 0.000 0.985 47 V HN -0.012 nan 8.190 nan 0.000 0.466 48 P HA 0.247 nan 4.420 nan 0.000 0.269 48 P C 0.680 177.732 177.300 -0.414 0.000 1.215 48 P CA 0.318 63.241 63.100 -0.296 0.000 0.780 48 P CB 0.865 32.418 31.700 -0.245 0.000 0.898 49 A N 2.305 124.784 122.820 -0.570 0.000 1.978 49 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 49 A C 1.808 178.972 177.584 -0.699 0.000 1.170 49 A CA 1.734 53.199 52.037 -0.954 0.000 0.636 49 A CB -0.955 16.857 19.000 -1.981 0.000 0.810 49 A HN 0.583 nan 8.150 nan 0.000 0.448 50 E N -0.113 119.799 120.200 -0.481 0.000 2.072 50 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 50 E C 1.987 178.455 176.600 -0.220 0.000 0.985 50 E CA 1.505 57.723 56.400 -0.304 0.000 0.801 50 E CB -0.175 29.399 29.700 -0.210 0.000 0.750 50 E HN 0.729 nan 8.360 nan 0.000 0.452 51 K N 0.776 121.047 120.400 -0.215 0.000 1.991 51 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 51 K C 2.180 178.688 176.600 -0.153 0.000 1.045 51 K CA 0.915 57.111 56.287 -0.152 0.000 0.937 51 K CB -0.331 32.086 32.500 -0.138 0.000 0.720 51 K HN 0.139 nan 8.250 nan 0.000 0.438 52 L N 1.165 122.251 121.223 -0.229 0.000 2.054 52 L HA -0.287 4.053 4.340 -0.000 0.000 0.220 52 L C 2.123 178.934 176.870 -0.097 0.000 1.081 52 L CA 2.588 57.300 54.840 -0.213 0.000 0.780 52 L CB -0.554 41.249 42.059 -0.426 0.000 0.893 52 L HN 0.561 nan 8.230 nan 0.000 0.438 53 T N -4.579 109.880 114.554 -0.158 0.000 3.060 53 T HA 0.011 4.361 4.350 -0.000 0.000 0.249 53 T C 1.013 175.669 174.700 -0.074 0.000 1.079 53 T CA 0.319 62.362 62.100 -0.096 0.000 1.013 53 T CB -0.534 68.234 68.868 -0.167 0.000 0.975 53 T HN 0.610 nan 8.240 nan 0.000 0.518 54 N N 0.648 119.299 118.700 -0.080 0.000 2.727 54 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 54 N C -0.725 174.763 175.510 -0.036 0.000 1.048 54 N CA -0.137 52.885 53.050 -0.048 0.000 0.714 54 N CB -1.189 37.287 38.487 -0.019 0.000 0.959 54 N HN 0.543 nan 8.380 nan 0.000 0.544 55 L N 0.869 122.056 121.223 -0.061 0.000 2.416 55 L HA 0.319 4.659 4.340 -0.000 0.000 0.262 55 L C 0.576 177.445 176.870 -0.001 0.000 1.093 55 L CA -0.721 54.105 54.840 -0.024 0.000 0.801 55 L CB 0.876 42.905 42.059 -0.050 0.000 1.191 55 L HN 0.216 nan 8.230 nan 0.000 0.459 56 E N 2.063 122.287 120.200 0.039 0.000 2.373 56 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 56 E C -2.300 174.320 176.600 0.034 0.000 1.032 56 E CA -1.415 55.010 56.400 0.042 0.000 0.889 56 E CB -0.173 29.565 29.700 0.064 0.000 0.984 56 E HN 0.236 nan 8.360 nan 0.000 0.425 57 P HA 0.060 nan 4.420 nan 0.000 0.271 57 P C 0.524 177.845 177.300 0.034 0.000 1.220 57 P CA 0.352 63.465 63.100 0.023 0.000 0.768 57 P CB 0.961 32.680 31.700 0.032 0.000 0.848 58 G N 2.971 111.794 108.800 0.038 0.000 2.195 58 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 58 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 58 G C 0.978 175.909 174.900 0.051 0.000 0.990 58 G CA -0.197 44.931 45.100 0.048 0.000 0.639 58 G HN 0.487 nan 8.290 nan 0.000 0.514 59 E N -0.216 120.033 120.200 0.082 0.000 2.150 59 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 59 E C 1.199 177.955 176.600 0.260 0.000 0.985 59 E CA 0.654 57.152 56.400 0.163 0.000 0.814 59 E CB 0.048 29.896 29.700 0.248 0.000 0.752 59 E HN 0.586 nan 8.360 nan 0.000 0.466 60 L N 0.962 122.301 121.223 0.192 0.000 2.295 60 L HA 0.290 4.630 4.340 -0.000 0.000 0.285 60 L C -0.364 176.661 176.870 0.259 0.000 1.035 60 L CA -0.783 54.193 54.840 0.227 0.000 0.806 60 L CB 0.946 43.025 42.059 0.032 0.000 1.214 60 L HN -0.120 nan 8.230 nan 0.000 0.426 61 F N 4.127 124.166 119.950 0.149 0.000 2.385 61 F HA 0.540 5.067 4.527 -0.000 0.000 0.360 61 F C -0.441 175.468 175.800 0.182 0.000 1.122 61 F CA -0.642 57.438 58.000 0.133 0.000 1.090 61 F CB 1.203 40.274 39.000 0.119 0.000 1.150 61 F HN 0.009 nan 8.300 nan 0.000 0.472 62 V N 6.019 125.789 119.914 -0.241 0.000 2.448 62 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 62 V C -1.014 175.005 176.094 -0.125 0.000 1.025 62 V CA -0.778 61.479 62.300 -0.071 0.000 0.859 62 V CB 1.389 33.178 31.823 -0.057 0.000 0.988 62 V HN 0.725 nan 8.190 nan 0.000 0.431 63 H N 5.263 124.292 119.070 -0.068 0.000 2.481 63 H HA 0.670 5.226 4.556 -0.000 0.000 0.333 63 H C -0.434 174.910 175.328 0.027 0.000 1.066 63 H CA -0.613 55.406 56.048 -0.049 0.000 1.209 63 H CB 0.952 30.704 29.762 -0.016 0.000 1.445 63 H HN 0.589 nan 8.280 nan 0.000 0.488 64 R N 4.104 124.320 120.500 -0.473 0.000 2.534 64 R HA 0.352 4.692 4.340 -0.000 0.000 0.301 64 R C -0.914 175.094 176.300 -0.487 0.000 0.961 64 R CA -1.087 54.808 56.100 -0.342 0.000 0.871 64 R CB 1.568 31.772 30.300 -0.159 0.000 1.170 64 R HN 0.867 nan 8.270 nan 0.000 0.446 65 N N -1.217 117.332 118.700 -0.251 0.000 2.774 65 N HA 0.201 4.941 4.740 -0.000 0.000 0.264 65 N C -1.088 174.455 175.510 0.055 0.000 1.415 65 N CA -0.921 52.060 53.050 -0.115 0.000 0.815 65 N CB 1.025 39.558 38.487 0.076 0.000 1.514 65 N HN 0.145 nan 8.380 nan 0.000 0.523 66 V N 0.579 120.533 119.914 0.066 0.000 2.450 66 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 66 V C 1.075 177.409 176.094 0.401 0.000 1.019 66 V CA 0.588 62.998 62.300 0.183 0.000 1.062 66 V CB -0.549 31.311 31.823 0.061 0.000 0.979 66 V HN 1.202 nan 8.190 nan 0.000 0.477 67 A N 5.386 128.365 122.820 0.266 0.000 2.905 67 A HA -0.209 4.111 4.320 -0.000 0.000 0.260 67 A C 0.968 178.668 177.584 0.194 0.000 1.398 67 A CA 0.737 52.909 52.037 0.224 0.000 0.840 67 A CB -2.151 16.967 19.000 0.197 0.000 1.059 67 A HN 2.054 nan 8.150 nan 0.000 0.647 68 N N -2.018 116.799 118.700 0.196 0.000 2.705 68 N HA -0.238 4.502 4.740 -0.000 0.000 0.255 68 N C -0.281 175.301 175.510 0.121 0.000 1.008 68 N CA 1.552 54.687 53.050 0.143 0.000 0.742 68 N CB -1.519 37.026 38.487 0.097 0.000 0.906 68 N HN 0.928 nan 8.380 nan 0.000 0.541 69 Q N -0.012 119.889 119.800 0.168 0.000 2.222 69 Q HA 0.551 4.891 4.340 -0.000 0.000 0.252 69 Q C -0.143 175.875 176.000 0.029 0.000 0.926 69 Q CA -0.784 55.042 55.803 0.039 0.000 0.899 69 Q CB 2.191 30.860 28.738 -0.116 0.000 1.250 69 Q HN 0.236 nan 8.270 nan 0.000 0.441 70 V N 4.107 123.975 119.914 -0.077 0.000 2.250 70 V HA 0.298 4.418 4.120 -0.000 0.000 0.268 70 V C -0.187 175.765 176.094 -0.237 0.000 1.043 70 V CA -0.348 61.891 62.300 -0.100 0.000 0.814 70 V CB 0.360 32.142 31.823 -0.068 0.000 1.072 70 V HN 0.649 nan 8.190 nan 0.000 0.451 71 I N 3.720 124.093 120.570 -0.329 0.000 2.474 71 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 71 I C 1.739 177.678 176.117 -0.296 0.000 1.048 71 I CA -0.402 60.580 61.300 -0.531 0.000 1.383 71 I CB 0.923 38.479 38.000 -0.739 0.000 1.412 71 I HN 0.592 nan 8.210 nan 0.000 0.531 72 H N 3.277 122.220 119.070 -0.212 0.000 2.394 72 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 72 H C 1.662 176.923 175.328 -0.113 0.000 1.113 72 H CA 2.079 58.044 56.048 -0.139 0.000 1.277 72 H CB -0.425 29.276 29.762 -0.100 0.000 1.370 72 H HN 0.676 nan 8.280 nan 0.000 0.506 73 T N -1.768 112.802 114.554 0.027 0.000 3.182 73 T HA 0.059 4.409 4.350 -0.000 0.000 0.277 73 T C 0.232 174.962 174.700 0.050 0.000 1.013 73 T CA -0.353 61.768 62.100 0.035 0.000 0.900 73 T CB 0.153 69.064 68.868 0.072 0.000 1.098 73 T HN -0.005 nan 8.240 nan 0.000 0.543 74 D N 1.057 121.468 120.400 0.019 0.000 2.344 74 D HA 0.176 4.816 4.640 -0.000 0.000 0.253 74 D C 0.562 176.923 176.300 0.101 0.000 1.255 74 D CA -1.057 53.007 54.000 0.108 0.000 0.894 74 D CB -0.088 40.787 40.800 0.125 0.000 1.067 74 D HN 0.186 nan 8.370 nan 0.000 0.492 75 F N 3.725 123.702 119.950 0.044 0.000 2.202 75 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 75 F C 2.078 177.882 175.800 0.006 0.000 1.082 75 F CA 1.007 59.020 58.000 0.020 0.000 1.313 75 F CB 0.048 39.062 39.000 0.023 0.000 1.024 75 F HN 0.414 nan 8.300 nan 0.000 0.495 76 N N 0.127 118.979 118.700 0.253 0.000 2.028 76 N HA -0.253 4.487 4.740 -0.000 0.000 0.194 76 N C 2.216 177.701 175.510 -0.042 0.000 1.050 76 N CA 1.912 55.050 53.050 0.146 0.000 0.848 76 N CB -1.093 37.495 38.487 0.168 0.000 1.038 76 N HN 0.427 nan 8.380 nan 0.000 0.423 77 C N 0.929 120.148 119.300 -0.135 0.000 2.446 77 C HA 0.103 4.563 4.460 -0.000 0.000 0.277 77 C C 2.827 177.700 174.990 -0.194 0.000 1.275 77 C CA 0.122 58.918 59.018 -0.371 0.000 1.727 77 C CB -1.406 26.194 27.740 -0.233 0.000 2.010 77 C HN 0.461 nan 8.230 nan 0.000 0.486 78 L N 1.536 122.677 121.223 -0.137 0.000 2.046 78 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 78 L C 2.896 179.678 176.870 -0.146 0.000 1.077 78 L CA 2.575 57.317 54.840 -0.163 0.000 0.747 78 L CB -1.348 40.570 42.059 -0.236 0.000 0.896 78 L HN 0.654 nan 8.230 nan 0.000 0.432 79 S N -1.241 114.382 115.700 -0.128 0.000 2.406 79 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 79 S C 2.028 176.670 174.600 0.070 0.000 1.020 79 S CA 0.882 59.060 58.200 -0.037 0.000 0.965 79 S CB -0.627 62.623 63.200 0.084 0.000 0.798 79 S HN 0.145 nan 8.310 nan 0.000 0.488 80 V N 1.787 121.736 119.914 0.058 0.000 2.287 80 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 80 V C 2.697 178.916 176.094 0.209 0.000 1.053 80 V CA 1.981 64.387 62.300 0.176 0.000 1.027 80 V CB -0.673 31.149 31.823 -0.001 0.000 0.646 80 V HN 0.503 nan 8.190 nan 0.000 0.447 81 V N -0.261 119.687 119.914 0.058 0.000 2.287 81 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 81 V C 2.473 178.576 176.094 0.015 0.000 1.053 81 V CA 2.345 64.659 62.300 0.024 0.000 1.027 81 V CB -0.758 31.032 31.823 -0.054 0.000 0.646 81 V HN 0.594 nan 8.190 nan 0.000 0.447 82 Q N -0.786 119.018 119.800 0.006 0.000 2.124 82 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 82 Q C 2.222 178.257 176.000 0.058 0.000 0.977 82 Q CA 2.125 57.926 55.803 -0.004 0.000 0.850 82 Q CB -0.312 28.410 28.738 -0.027 0.000 0.901 82 Q HN 0.743 nan 8.270 nan 0.000 0.429 83 Y N 0.601 120.890 120.300 -0.018 0.000 2.184 83 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 83 Y C 2.182 178.029 175.900 -0.088 0.000 1.129 83 Y CA 1.501 59.584 58.100 -0.029 0.000 1.144 83 Y CB -0.702 37.777 38.460 0.031 0.000 0.995 83 Y HN 0.157 nan 8.280 nan 0.000 0.513 84 A N -0.348 122.414 122.820 -0.097 0.000 1.873 84 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 84 A C 2.367 179.843 177.584 -0.180 0.000 1.193 84 A CA 2.653 54.572 52.037 -0.197 0.000 0.629 84 A CB -1.401 17.636 19.000 0.062 0.000 0.826 84 A HN 0.322 nan 8.150 nan 0.000 0.447 85 V N 0.483 120.334 119.914 -0.106 0.000 2.239 85 V HA -0.184 3.936 4.120 -0.000 0.000 0.242 85 V C 2.132 178.155 176.094 -0.117 0.000 1.038 85 V CA 2.241 64.473 62.300 -0.112 0.000 1.002 85 V CB -0.847 30.905 31.823 -0.119 0.000 0.641 85 V HN 0.525 nan 8.190 nan 0.000 0.449 86 D N -0.443 119.898 120.400 -0.098 0.000 2.224 86 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 86 D C 1.850 178.093 176.300 -0.095 0.000 0.965 86 D CA 1.018 54.971 54.000 -0.079 0.000 0.852 86 D CB 0.187 40.959 40.800 -0.046 0.000 0.947 86 D HN 0.381 nan 8.370 nan 0.000 0.494 87 V N 0.116 119.936 119.914 -0.157 0.000 2.743 87 V HA 0.053 4.173 4.120 -0.000 0.000 0.237 87 V C 2.308 178.225 176.094 -0.295 0.000 1.113 87 V CA 0.209 62.390 62.300 -0.199 0.000 1.141 87 V CB -0.039 31.669 31.823 -0.192 0.000 0.873 87 V HN 0.056 nan 8.190 nan 0.000 0.486 88 L N -0.041 120.908 121.223 -0.457 0.000 2.395 88 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 88 L C 1.025 177.750 176.870 -0.242 0.000 1.130 88 L CA 0.461 55.049 54.840 -0.420 0.000 0.826 88 L CB -0.254 41.443 42.059 -0.604 0.000 0.941 88 L HN 0.314 nan 8.230 nan 0.000 0.451 89 K N 0.049 120.334 120.400 -0.191 0.000 3.160 89 K HA -0.166 4.154 4.320 -0.000 0.000 0.280 89 K C -0.031 176.513 176.600 -0.094 0.000 1.154 89 K CA 0.685 56.901 56.287 -0.118 0.000 0.822 89 K CB -2.342 30.106 32.500 -0.087 0.000 1.239 89 K HN 0.317 nan 8.250 nan 0.000 0.489 90 I N 1.189 121.696 120.570 -0.106 0.000 2.648 90 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 90 I C 1.632 177.711 176.117 -0.063 0.000 1.153 90 I CA 0.629 61.895 61.300 -0.057 0.000 1.426 90 I CB 0.378 38.364 38.000 -0.025 0.000 1.381 90 I HN 0.117 nan 8.210 nan 0.000 0.571 91 E N 4.017 124.157 120.200 -0.099 0.000 2.498 91 E HA 0.131 4.481 4.350 -0.000 0.000 0.203 91 E C -0.540 175.828 176.600 -0.386 0.000 1.013 91 E CA 0.113 56.373 56.400 -0.233 0.000 0.927 91 E CB 0.444 29.959 29.700 -0.308 0.000 1.012 91 E HN 0.494 nan 8.360 nan 0.000 0.482 92 H N 0.373 119.515 119.070 0.118 0.000 2.744 92 H HA 0.394 4.950 4.556 -0.000 0.000 0.339 92 H C -0.553 174.911 175.328 0.228 0.000 1.004 92 H CA -0.498 55.698 56.048 0.247 0.000 1.257 92 H CB 1.432 31.380 29.762 0.310 0.000 1.552 92 H HN -0.042 nan 8.280 nan 0.000 0.522 93 I N 4.984 125.739 120.570 0.308 0.000 2.382 93 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 93 I C -0.019 176.150 176.117 0.087 0.000 1.002 93 I CA -0.498 60.904 61.300 0.172 0.000 1.135 93 I CB 1.554 39.598 38.000 0.074 0.000 1.288 93 I HN 0.313 nan 8.210 nan 0.000 0.448 94 I N 7.069 127.583 120.570 -0.094 0.000 2.339 94 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 94 I C -0.142 175.611 176.117 -0.606 0.000 0.994 94 I CA -0.396 60.588 61.300 -0.526 0.000 1.191 94 I CB 1.479 38.952 38.000 -0.878 0.000 1.343 94 I HN 0.401 nan 8.210 nan 0.000 0.458 95 I N 5.936 126.193 120.570 -0.522 0.000 2.315 95 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 95 I C -0.382 175.430 176.117 -0.508 0.000 1.006 95 I CA -0.277 60.773 61.300 -0.416 0.000 1.265 95 I CB 1.366 39.253 38.000 -0.187 0.000 1.387 95 I HN 0.561 nan 8.210 nan 0.000 0.475 96 C N 6.329 125.314 119.300 -0.525 0.000 2.293 96 C HA 0.727 5.187 4.460 -0.000 0.000 0.323 96 C C 0.807 175.806 174.990 0.015 0.000 1.240 96 C CA -0.307 58.551 59.018 -0.266 0.000 1.497 96 C CB -0.274 27.253 27.740 -0.355 0.000 2.171 96 C HN 0.950 nan 8.230 nan 0.000 0.465 97 G N 3.295 112.167 108.800 0.119 0.000 2.557 97 G HA2 0.667 4.627 3.960 -0.000 0.000 0.292 97 G HA3 0.667 4.627 3.960 -0.000 0.000 0.292 97 G C -0.847 174.277 174.900 0.374 0.000 1.237 97 G CA -0.196 45.038 45.100 0.223 0.000 0.978 97 G HN 1.038 nan 8.290 nan 0.000 0.498 98 H N -3.516 115.649 119.070 0.158 0.000 3.017 98 H HA 0.643 5.199 4.556 -0.000 0.000 0.346 98 H C -0.053 175.350 175.328 0.124 0.000 1.286 98 H CA -0.556 55.612 56.048 0.200 0.000 1.120 98 H CB 0.996 30.930 29.762 0.287 0.000 1.860 98 H HN 0.693 nan 8.280 nan 0.000 0.542 99 T N -0.718 113.847 114.554 0.018 0.000 2.788 99 T HA 0.130 4.480 4.350 -0.000 0.000 0.287 99 T C 0.604 175.233 174.700 -0.119 0.000 1.007 99 T CA -0.108 61.951 62.100 -0.069 0.000 1.005 99 T CB 0.378 69.236 68.868 -0.016 0.000 1.012 99 T HN 0.930 nan 8.240 nan 0.000 0.530 100 N N -0.683 117.997 118.700 -0.033 0.000 2.699 100 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 100 N C -0.382 175.104 175.510 -0.039 0.000 0.993 100 N CA 0.442 53.519 53.050 0.045 0.000 0.759 100 N CB -1.714 36.800 38.487 0.044 0.000 0.906 100 N HN 0.898 nan 8.380 nan 0.000 0.541 101 C N -0.052 119.144 119.300 -0.173 0.000 2.464 101 C HA 0.621 5.081 4.460 -0.000 0.000 0.370 101 C C 2.201 177.245 174.990 0.091 0.000 1.267 101 C CA 0.015 58.881 59.018 -0.253 0.000 1.781 101 C CB -0.474 27.065 27.740 -0.334 0.000 2.431 101 C HN 0.607 nan 8.230 nan 0.000 0.556 102 G N 4.375 113.257 108.800 0.137 0.000 2.432 102 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.219 102 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.219 102 G C 1.551 176.535 174.900 0.141 0.000 1.135 102 G CA 1.007 46.194 45.100 0.145 0.000 0.767 102 G HN 0.995 nan 8.290 nan 0.000 0.550 103 G N 1.103 109.984 108.800 0.135 0.000 2.404 103 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 103 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 103 G C 1.671 176.632 174.900 0.101 0.000 1.174 103 G CA 0.759 45.942 45.100 0.139 0.000 0.780 103 G HN 0.299 nan 8.290 nan 0.000 0.537 104 I N 0.853 121.445 120.570 0.037 0.000 2.163 104 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 104 I C 2.459 178.502 176.117 -0.124 0.000 1.085 104 I CA 1.302 62.559 61.300 -0.072 0.000 1.347 104 I CB -1.214 36.679 38.000 -0.178 0.000 1.044 104 I HN 0.253 nan 8.210 nan 0.000 0.408 105 H N 0.566 119.608 119.070 -0.046 0.000 2.387 105 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 105 H C 2.229 177.552 175.328 -0.008 0.000 1.090 105 H CA 1.559 57.578 56.048 -0.048 0.000 1.332 105 H CB 0.057 29.797 29.762 -0.037 0.000 1.386 105 H HN 0.317 nan 8.280 nan 0.000 0.516 106 A N 1.013 123.915 122.820 0.137 0.000 1.930 106 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 106 A C 2.658 180.309 177.584 0.112 0.000 1.175 106 A CA 1.404 53.511 52.037 0.115 0.000 0.627 106 A CB -0.599 18.470 19.000 0.114 0.000 0.815 106 A HN 0.415 nan 8.150 nan 0.000 0.443 107 A N -0.780 122.101 122.820 0.101 0.000 2.014 107 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 107 A C 2.162 179.835 177.584 0.150 0.000 1.163 107 A CA 1.539 53.651 52.037 0.125 0.000 0.652 107 A CB -0.454 18.613 19.000 0.112 0.000 0.808 107 A HN 0.522 nan 8.150 nan 0.000 0.449 108 M N -0.402 119.215 119.600 0.029 0.000 2.388 108 M HA 0.120 4.600 4.480 -0.000 0.000 0.265 108 M C 1.304 177.695 176.300 0.152 0.000 1.088 108 M CA 0.380 55.648 55.300 -0.053 0.000 1.134 108 M CB -0.311 32.061 32.600 -0.380 0.000 1.384 108 M HN 0.406 nan 8.290 nan 0.000 0.447 109 A N 0.481 123.379 122.820 0.130 0.000 2.346 109 A HA 0.002 4.322 4.320 -0.000 0.000 0.252 109 A C 0.571 178.250 177.584 0.158 0.000 1.089 109 A CA -0.042 52.076 52.037 0.136 0.000 0.797 109 A CB 0.157 19.219 19.000 0.103 0.000 1.047 109 A HN 0.231 nan 8.150 nan 0.000 0.494 110 D N -0.412 120.065 120.400 0.129 0.000 2.340 110 D HA 0.115 4.755 4.640 -0.000 0.000 0.217 110 D C -0.150 176.199 176.300 0.082 0.000 1.081 110 D CA 0.345 54.412 54.000 0.112 0.000 0.842 110 D CB -0.087 40.771 40.800 0.096 0.000 0.934 110 D HN 0.490 nan 8.370 nan 0.000 0.511 111 K N 0.731 121.179 120.400 0.079 0.000 2.218 111 K HA 0.119 4.439 4.320 -0.000 0.000 0.276 111 K C -0.037 176.599 176.600 0.060 0.000 1.022 111 K CA -0.545 55.779 56.287 0.061 0.000 0.946 111 K CB 1.054 33.588 32.500 0.057 0.000 1.000 111 K HN -0.130 nan 8.250 nan 0.000 0.468 112 D N 3.513 123.942 120.400 0.048 0.000 2.344 112 D HA 0.028 4.668 4.640 -0.000 0.000 0.253 112 D C 0.260 176.587 176.300 0.045 0.000 1.255 112 D CA 0.089 54.117 54.000 0.046 0.000 0.894 112 D CB 0.589 41.411 40.800 0.036 0.000 1.067 112 D HN 0.450 nan 8.370 nan 0.000 0.492 113 L N 3.019 124.274 121.223 0.053 0.000 2.592 113 L HA 0.252 4.592 4.340 -0.000 0.000 0.227 113 L C 1.603 178.499 176.870 0.045 0.000 1.127 113 L CA 0.173 55.043 54.840 0.050 0.000 0.884 113 L CB -0.315 41.781 42.059 0.061 0.000 1.065 113 L HN 0.651 nan 8.230 nan 0.000 0.457 114 G N 0.490 109.318 108.800 0.046 0.000 2.475 114 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.223 114 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.223 114 G C 0.219 175.150 174.900 0.053 0.000 1.201 114 G CA -0.008 45.117 45.100 0.041 0.000 0.962 114 G HN -0.021 nan 8.290 nan 0.000 0.586 115 L N 0.379 121.631 121.223 0.049 0.000 2.013 115 L HA 0.046 4.386 4.340 -0.000 0.000 0.212 115 L C 2.764 179.692 176.870 0.097 0.000 1.073 115 L CA 3.060 57.938 54.840 0.062 0.000 0.753 115 L CB -0.708 41.377 42.059 0.044 0.000 0.890 115 L HN 0.812 nan 8.230 nan 0.000 0.432 116 I N -0.095 120.527 120.570 0.086 0.000 2.399 116 I HA -0.350 3.820 4.170 -0.000 0.000 0.254 116 I C 2.145 178.379 176.117 0.194 0.000 1.146 116 I CA 1.542 62.920 61.300 0.130 0.000 1.412 116 I CB -0.711 37.338 38.000 0.082 0.000 1.076 116 I HN 0.442 nan 8.210 nan 0.000 0.432 117 N N 0.126 118.909 118.700 0.138 0.000 2.223 117 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 117 N C 1.445 177.033 175.510 0.130 0.000 1.016 117 N CA 0.989 54.116 53.050 0.128 0.000 0.863 117 N CB -0.117 38.423 38.487 0.088 0.000 0.983 117 N HN 0.511 nan 8.380 nan 0.000 0.429 118 N N 0.488 119.270 118.700 0.137 0.000 2.188 118 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 118 N C 1.474 177.095 175.510 0.185 0.000 1.018 118 N CA 0.716 53.838 53.050 0.119 0.000 0.858 118 N CB -0.377 38.183 38.487 0.121 0.000 0.989 118 N HN 0.490 nan 8.380 nan 0.000 0.426 119 W N 2.274 123.628 121.300 0.091 0.000 2.358 119 W HA -0.027 4.633 4.660 -0.000 0.000 0.303 119 W C 1.395 178.016 176.519 0.169 0.000 1.208 119 W CA 0.668 58.102 57.345 0.150 0.000 1.274 119 W CB -0.134 29.389 29.460 0.106 0.000 1.138 119 W HN 0.006 nan 8.180 nan 0.000 0.515 120 L N 0.601 121.983 121.223 0.265 0.000 2.478 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.223 120 L C 2.390 179.311 176.870 0.084 0.000 1.140 120 L CA 0.093 55.033 54.840 0.166 0.000 0.842 120 L CB -0.679 41.504 42.059 0.206 0.000 0.953 120 L HN -0.056 nan 8.230 nan 0.000 0.452 121 L N -0.743 120.492 121.223 0.019 0.000 2.191 121 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 121 L C 2.681 179.483 176.870 -0.114 0.000 1.103 121 L CA 0.936 55.740 54.840 -0.061 0.000 0.769 121 L CB -0.615 41.357 42.059 -0.145 0.000 0.908 121 L HN 0.410 nan 8.230 nan 0.000 0.438 122 H N -0.451 118.572 119.070 -0.078 0.000 2.387 122 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 122 H C 2.268 177.576 175.328 -0.032 0.000 1.090 122 H CA 1.266 57.249 56.048 -0.108 0.000 1.332 122 H CB 0.212 29.820 29.762 -0.257 0.000 1.386 122 H HN 0.248 nan 8.280 nan 0.000 0.516 123 I N 0.890 121.522 120.570 0.104 0.000 2.315 123 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 123 I C 2.427 178.673 176.117 0.214 0.000 1.117 123 I CA 0.937 62.313 61.300 0.128 0.000 1.404 123 I CB -0.778 37.282 38.000 0.101 0.000 1.071 123 I HN 0.155 nan 8.210 nan 0.000 0.419 124 R N 0.629 121.259 120.500 0.216 0.000 2.092 124 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 124 R C 1.834 178.281 176.300 0.245 0.000 1.119 124 R CA 1.290 57.574 56.100 0.307 0.000 0.970 124 R CB -0.226 30.202 30.300 0.214 0.000 0.864 124 R HN 0.357 nan 8.270 nan 0.000 0.440 125 D N 0.739 121.226 120.400 0.145 0.000 2.149 125 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 125 D C 1.827 178.272 176.300 0.241 0.000 0.990 125 D CA 1.177 55.263 54.000 0.143 0.000 0.839 125 D CB -0.122 40.720 40.800 0.070 0.000 0.948 125 D HN 0.244 nan 8.370 nan 0.000 0.460 126 I N -0.222 120.504 120.570 0.259 0.000 2.233 126 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 126 I C 2.303 178.675 176.117 0.425 0.000 1.093 126 I CA 0.462 61.952 61.300 0.315 0.000 1.380 126 I CB -0.107 38.057 38.000 0.274 0.000 1.067 126 I HN 0.097 nan 8.210 nan 0.000 0.413 127 W N 1.773 123.176 121.300 0.172 0.000 2.302 127 W HA -0.339 4.321 4.660 -0.000 0.000 0.320 127 W C 2.403 179.007 176.519 0.141 0.000 1.241 127 W CA 1.554 58.986 57.345 0.144 0.000 1.264 127 W CB -1.164 28.360 29.460 0.107 0.000 1.154 127 W HN 0.206 nan 8.180 nan 0.000 0.483 128 F N 1.756 121.767 119.950 0.101 0.000 2.134 128 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 128 F C 2.614 178.410 175.800 -0.006 0.000 1.097 128 F CA 2.911 60.871 58.000 -0.067 0.000 1.264 128 F CB -0.740 38.197 39.000 -0.106 0.000 1.001 128 F HN -0.109 nan 8.300 nan 0.000 0.479 129 K N -0.783 119.688 120.400 0.119 0.000 2.103 129 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 129 K C 0.734 177.113 176.600 -0.368 0.000 1.048 129 K CA 1.698 57.917 56.287 -0.114 0.000 0.930 129 K CB -0.309 32.115 32.500 -0.126 0.000 0.716 129 K HN 0.413 nan 8.250 nan 0.000 0.444 130 H N -1.415 117.685 119.070 0.050 0.000 2.472 130 H HA 0.141 4.697 4.556 -0.000 0.000 0.287 130 H C 1.185 176.547 175.328 0.057 0.000 1.112 130 H CA 0.252 56.330 56.048 0.049 0.000 1.021 130 H CB 0.931 30.740 29.762 0.079 0.000 1.635 130 H HN 0.360 nan 8.280 nan 0.000 0.559 131 G N -0.117 108.687 108.800 0.006 0.000 2.448 131 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 131 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 131 G C 1.447 176.375 174.900 0.047 0.000 1.127 131 G CA 0.389 45.483 45.100 -0.010 0.000 0.766 131 G HN 0.468 nan 8.290 nan 0.000 0.552 132 H N 0.064 119.096 119.070 -0.062 0.000 2.333 132 H HA 0.096 4.652 4.556 -0.000 0.000 0.302 132 H C 2.491 177.825 175.328 0.010 0.000 1.075 132 H CA 1.133 57.159 56.048 -0.035 0.000 1.348 132 H CB -0.036 29.694 29.762 -0.053 0.000 1.393 132 H HN 0.288 nan 8.280 nan 0.000 0.509 133 L N 0.711 121.981 121.223 0.078 0.000 2.013 133 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 133 L C 2.354 179.224 176.870 0.001 0.000 1.073 133 L CA 1.312 56.168 54.840 0.027 0.000 0.753 133 L CB -0.308 41.803 42.059 0.087 0.000 0.890 133 L HN 0.262 nan 8.230 nan 0.000 0.432 134 L N -0.688 120.576 121.223 0.068 0.000 2.156 134 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 134 L C 2.539 179.449 176.870 0.066 0.000 1.095 134 L CA 0.973 55.862 54.840 0.083 0.000 0.770 134 L CB -0.856 41.322 42.059 0.199 0.000 0.914 134 L HN 0.376 nan 8.230 nan 0.000 0.439 135 G N 0.650 109.477 108.800 0.046 0.000 2.509 135 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 135 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 135 G C 1.409 176.282 174.900 -0.045 0.000 1.124 135 G CA 0.572 45.682 45.100 0.016 0.000 0.776 135 G HN 0.522 nan 8.290 nan 0.000 0.547 136 K N -0.783 119.558 120.400 -0.098 0.000 2.387 136 K HA 0.408 4.728 4.320 -0.000 0.000 0.198 136 K C 0.132 176.698 176.600 -0.057 0.000 1.022 136 K CA -0.542 55.684 56.287 -0.101 0.000 1.128 136 K CB 0.262 32.661 32.500 -0.169 0.000 0.853 136 K HN 0.117 nan 8.250 nan 0.000 0.523 137 L N 1.213 122.415 121.223 -0.035 0.000 2.344 137 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 137 L C -0.123 176.736 176.870 -0.017 0.000 1.035 137 L CA -0.395 54.428 54.840 -0.028 0.000 0.807 137 L CB 1.811 43.851 42.059 -0.031 0.000 1.237 137 L HN 0.095 nan 8.230 nan 0.000 0.442 138 S N 3.144 118.834 115.700 -0.018 0.000 2.549 138 S HA 0.108 4.578 4.470 -0.000 0.000 0.286 138 S C -1.604 172.991 174.600 -0.009 0.000 1.314 138 S CA -0.775 57.419 58.200 -0.011 0.000 1.062 138 S CB 0.608 63.801 63.200 -0.012 0.000 0.865 138 S HN 0.485 nan 8.310 nan 0.000 0.498 139 P HA -0.166 nan 4.420 nan 0.000 0.216 139 P C 1.284 178.582 177.300 -0.004 0.000 1.150 139 P CA 1.005 64.108 63.100 0.006 0.000 0.843 139 P CB 0.033 31.745 31.700 0.020 0.000 0.787 140 E N -0.323 119.876 120.200 -0.001 0.000 2.482 140 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 140 E C 1.249 177.844 176.600 -0.008 0.000 1.047 140 E CA 1.046 57.448 56.400 0.003 0.000 0.869 140 E CB -0.228 29.475 29.700 0.005 0.000 0.836 140 E HN 0.117 nan 8.360 nan 0.000 0.520 141 K N 0.648 121.034 120.400 -0.025 0.000 2.354 141 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 141 K C 1.965 178.523 176.600 -0.071 0.000 1.045 141 K CA 0.070 56.333 56.287 -0.039 0.000 1.026 141 K CB 0.298 32.778 32.500 -0.034 0.000 0.866 141 K HN -0.017 nan 8.250 nan 0.000 0.530 142 R N -0.191 120.258 120.500 -0.087 0.000 2.096 142 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 142 R C 2.015 178.183 176.300 -0.220 0.000 1.127 142 R CA 1.353 57.370 56.100 -0.138 0.000 0.968 142 R CB -0.221 29.994 30.300 -0.142 0.000 0.861 142 R HN 0.151 nan 8.270 nan 0.000 0.440 143 A N 1.207 123.881 122.820 -0.243 0.000 1.873 143 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 143 A C 1.565 178.983 177.584 -0.277 0.000 1.186 143 A CA 1.691 53.506 52.037 -0.370 0.000 0.616 143 A CB -0.370 18.291 19.000 -0.565 0.000 0.823 143 A HN 0.144 nan 8.150 nan 0.000 0.442 144 D N -1.102 119.193 120.400 -0.176 0.000 2.178 144 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 144 D C 1.788 178.024 176.300 -0.108 0.000 0.980 144 D CA 1.492 55.420 54.000 -0.119 0.000 0.842 144 D CB -0.235 40.524 40.800 -0.069 0.000 0.948 144 D HN 0.382 nan 8.370 nan 0.000 0.472 145 M N 0.294 119.824 119.600 -0.116 0.000 2.099 145 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 145 M C 1.799 178.023 176.300 -0.127 0.000 1.067 145 M CA 0.980 56.216 55.300 -0.107 0.000 1.124 145 M CB -0.588 31.954 32.600 -0.097 0.000 1.353 145 M HN 0.023 nan 8.290 nan 0.000 0.410 146 L N -0.203 120.918 121.223 -0.169 0.000 2.127 146 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 146 L C 1.962 178.758 176.870 -0.123 0.000 1.089 146 L CA 2.133 56.873 54.840 -0.167 0.000 0.757 146 L CB -1.268 40.626 42.059 -0.275 0.000 0.899 146 L HN 0.407 nan 8.230 nan 0.000 0.434 147 T N -0.683 113.791 114.554 -0.132 0.000 2.788 147 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 147 T C 1.884 176.561 174.700 -0.037 0.000 1.044 147 T CA 1.750 63.798 62.100 -0.086 0.000 1.139 147 T CB -0.090 68.716 68.868 -0.103 0.000 0.867 147 T HN 0.369 nan 8.240 nan 0.000 0.454 148 K N 0.568 120.940 120.400 -0.047 0.000 2.031 148 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 148 K C 2.249 178.827 176.600 -0.037 0.000 1.049 148 K CA 0.932 57.204 56.287 -0.024 0.000 0.939 148 K CB -0.237 32.241 32.500 -0.036 0.000 0.717 148 K HN 0.260 nan 8.250 nan 0.000 0.438 149 I N 1.699 122.216 120.570 -0.089 0.000 2.264 149 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 149 I C 2.252 178.351 176.117 -0.029 0.000 1.111 149 I CA 1.120 62.337 61.300 -0.137 0.000 1.382 149 I CB -0.397 37.438 38.000 -0.275 0.000 1.060 149 I HN 0.258 nan 8.210 nan 0.000 0.418 150 N N 0.976 119.674 118.700 -0.004 0.000 2.043 150 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 150 N C 1.774 177.319 175.510 0.059 0.000 1.037 150 N CA 1.689 54.764 53.050 0.041 0.000 0.851 150 N CB -0.295 38.207 38.487 0.026 0.000 1.027 150 N HN 0.069 nan 8.380 nan 0.000 0.422 151 V N 0.823 120.766 119.914 0.048 0.000 2.282 151 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 151 V C 2.432 178.577 176.094 0.085 0.000 1.057 151 V CA 2.056 64.390 62.300 0.057 0.000 1.032 151 V CB -1.329 30.531 31.823 0.061 0.000 0.645 151 V HN 0.535 nan 8.190 nan 0.000 0.447 152 A N -0.496 122.382 122.820 0.098 0.000 1.883 152 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 152 A C 2.190 179.941 177.584 0.278 0.000 1.186 152 A CA 1.861 53.997 52.037 0.165 0.000 0.624 152 A CB -0.492 18.566 19.000 0.095 0.000 0.822 152 A HN 0.554 nan 8.150 nan 0.000 0.444 153 E N -0.256 120.099 120.200 0.259 0.000 2.153 153 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 153 E C 2.158 178.876 176.600 0.198 0.000 0.988 153 E CA 1.097 57.675 56.400 0.295 0.000 0.811 153 E CB -0.259 29.600 29.700 0.265 0.000 0.746 153 E HN 0.642 nan 8.360 nan 0.000 0.466 154 Q N 0.162 120.035 119.800 0.122 0.000 2.137 154 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 154 Q C 2.514 178.550 176.000 0.060 0.000 0.960 154 Q CA 0.509 56.344 55.803 0.055 0.000 0.847 154 Q CB -0.512 28.238 28.738 0.021 0.000 0.915 154 Q HN 0.165 nan 8.270 nan 0.000 0.448 155 V N 0.795 120.765 119.914 0.094 0.000 2.332 155 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 155 V C 2.117 178.298 176.094 0.146 0.000 1.055 155 V CA 1.833 64.193 62.300 0.099 0.000 1.038 155 V CB -0.803 31.091 31.823 0.119 0.000 0.651 155 V HN 0.230 nan 8.190 nan 0.000 0.450 156 Y N 2.047 122.358 120.300 0.018 0.000 2.097 156 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 156 Y C 2.565 178.433 175.900 -0.054 0.000 1.152 156 Y CA 1.913 59.961 58.100 -0.085 0.000 1.136 156 Y CB -0.610 37.633 38.460 -0.362 0.000 0.975 156 Y HN 0.303 nan 8.280 nan 0.000 0.498 157 N N 0.260 118.948 118.700 -0.019 0.000 2.094 157 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 157 N C 1.896 177.365 175.510 -0.069 0.000 1.023 157 N CA 1.560 54.585 53.050 -0.041 0.000 0.857 157 N CB -0.912 37.563 38.487 -0.020 0.000 1.013 157 N HN 0.405 nan 8.380 nan 0.000 0.426 158 L N 0.889 122.080 121.223 -0.053 0.000 2.017 158 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 158 L C 2.037 178.829 176.870 -0.129 0.000 1.073 158 L CA 1.849 56.642 54.840 -0.079 0.000 0.745 158 L CB -1.171 40.857 42.059 -0.051 0.000 0.894 158 L HN 0.183 nan 8.230 nan 0.000 0.432 159 G N -1.163 107.593 108.800 -0.074 0.000 2.509 159 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 159 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 159 G C 1.628 176.464 174.900 -0.107 0.000 1.124 159 G CA 0.530 45.606 45.100 -0.039 0.000 0.776 159 G HN 0.430 nan 8.290 nan 0.000 0.547 160 R N 0.327 120.709 120.500 -0.196 0.000 2.317 160 R HA 0.118 4.458 4.340 -0.000 0.000 0.208 160 R C 1.051 177.234 176.300 -0.196 0.000 0.914 160 R CA 0.417 56.381 56.100 -0.228 0.000 1.060 160 R CB 0.086 30.167 30.300 -0.364 0.000 1.015 160 R HN 0.355 nan 8.270 nan 0.000 0.498 161 T N -1.177 113.266 114.554 -0.184 0.000 2.926 161 T HA -0.025 4.325 4.350 -0.000 0.000 0.307 161 T C 1.567 176.160 174.700 -0.178 0.000 1.059 161 T CA -0.019 61.978 62.100 -0.170 0.000 1.122 161 T CB 1.606 70.375 68.868 -0.166 0.000 0.972 161 T HN 0.167 nan 8.240 nan 0.000 0.545 162 S N 2.805 118.414 115.700 -0.151 0.000 2.383 162 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 162 S C 1.893 176.403 174.600 -0.150 0.000 1.030 162 S CA 1.174 59.295 58.200 -0.131 0.000 1.002 162 S CB -0.957 62.177 63.200 -0.110 0.000 0.829 162 S HN 0.736 nan 8.310 nan 0.000 0.467 163 I N 1.288 121.757 120.570 -0.168 0.000 2.142 163 I HA -0.142 4.028 4.170 -0.000 0.000 0.240 163 I C 2.567 178.530 176.117 -0.256 0.000 1.078 163 I CA 1.277 62.470 61.300 -0.178 0.000 1.343 163 I CB -0.566 37.336 38.000 -0.164 0.000 1.046 163 I HN 0.205 nan 8.210 nan 0.000 0.405 164 V N 0.719 120.423 119.914 -0.351 0.000 2.307 164 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 164 V C 2.445 178.102 176.094 -0.729 0.000 1.045 164 V CA 1.694 63.618 62.300 -0.627 0.000 1.024 164 V CB -0.704 30.677 31.823 -0.737 0.000 0.651 164 V HN 0.353 nan 8.190 nan 0.000 0.449 165 K N 0.168 120.315 120.400 -0.423 0.000 2.063 165 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 165 K C 2.487 179.054 176.600 -0.055 0.000 1.048 165 K CA 1.825 58.034 56.287 -0.129 0.000 0.928 165 K CB -0.463 32.011 32.500 -0.044 0.000 0.713 165 K HN 0.450 nan 8.250 nan 0.000 0.442 166 S N 0.654 116.290 115.700 -0.107 0.000 2.382 166 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 166 S C 2.092 176.656 174.600 -0.060 0.000 1.027 166 S CA 1.146 59.308 58.200 -0.063 0.000 0.991 166 S CB -0.122 63.033 63.200 -0.074 0.000 0.823 166 S HN 0.355 nan 8.310 nan 0.000 0.469 167 A N 1.137 123.873 122.820 -0.141 0.000 1.902 167 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 167 A C 2.025 179.616 177.584 0.013 0.000 1.181 167 A CA 1.412 53.378 52.037 -0.118 0.000 0.623 167 A CB -1.056 17.808 19.000 -0.227 0.000 0.818 167 A HN 0.770 nan 8.150 nan 0.000 0.443 168 W N 0.151 121.430 121.300 -0.035 0.000 2.354 168 W HA -0.096 4.564 4.660 -0.000 0.000 0.315 168 W C 2.222 178.725 176.519 -0.027 0.000 1.206 168 W CA 1.040 58.367 57.345 -0.031 0.000 1.290 168 W CB -1.344 28.098 29.460 -0.031 0.000 1.152 168 W HN 0.537 nan 8.180 nan 0.000 0.489 169 E N 0.009 120.336 120.200 0.210 0.000 2.108 169 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 169 E C 1.977 178.621 176.600 0.073 0.000 1.022 169 E CA 2.333 58.798 56.400 0.109 0.000 0.823 169 E CB -0.463 29.276 29.700 0.064 0.000 0.744 169 E HN 0.330 nan 8.360 nan 0.000 0.456 170 R N -0.305 120.231 120.500 0.059 0.000 2.313 170 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 170 R C 1.010 177.334 176.300 0.039 0.000 0.958 170 R CA 0.773 56.894 56.100 0.034 0.000 1.047 170 R CB 0.218 30.526 30.300 0.013 0.000 0.955 170 R HN 0.189 nan 8.270 nan 0.000 0.481 171 G N 0.660 109.500 108.800 0.066 0.000 2.141 171 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.231 171 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.231 171 G C -0.282 174.656 174.900 0.063 0.000 0.984 171 G CA 0.167 45.302 45.100 0.059 0.000 0.660 171 G HN 0.525 nan 8.290 nan 0.000 0.525 172 Q N 0.425 120.271 119.800 0.075 0.000 2.288 172 Q HA 0.439 4.779 4.340 -0.000 0.000 0.254 172 Q C 0.500 176.560 176.000 0.100 0.000 0.932 172 Q CA -0.469 55.366 55.803 0.053 0.000 0.902 172 Q CB 0.448 29.193 28.738 0.011 0.000 1.203 172 Q HN 0.313 nan 8.270 nan 0.000 0.415 173 K N 4.119 124.551 120.400 0.054 0.000 2.378 173 K HA 0.214 4.534 4.320 -0.000 0.000 0.288 173 K C -1.458 175.168 176.600 0.042 0.000 1.057 173 K CA -0.191 56.129 56.287 0.055 0.000 0.971 173 K CB 0.221 32.724 32.500 0.005 0.000 0.975 173 K HN 0.445 nan 8.250 nan 0.000 0.475 174 L N 3.372 124.681 121.223 0.143 0.000 2.543 174 L HA 0.336 4.676 4.340 -0.000 0.000 0.265 174 L C -1.538 175.492 176.870 0.267 0.000 0.945 174 L CA -0.052 54.863 54.840 0.125 0.000 0.869 174 L CB 2.044 44.128 42.059 0.041 0.000 1.294 174 L HN 0.625 nan 8.230 nan 0.000 0.405 175 S N 5.280 121.055 115.700 0.126 0.000 2.532 175 S HA 0.853 5.323 4.470 -0.000 0.000 0.299 175 S C -0.962 173.686 174.600 0.079 0.000 1.105 175 S CA -0.795 57.486 58.200 0.135 0.000 1.018 175 S CB 1.297 64.592 63.200 0.158 0.000 1.021 175 S HN 0.648 nan 8.310 nan 0.000 0.483 176 L N 4.292 125.500 121.223 -0.026 0.000 2.317 176 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 176 L C 0.024 176.713 176.870 -0.302 0.000 1.024 176 L CA -0.794 54.020 54.840 -0.043 0.000 0.810 176 L CB 1.126 43.237 42.059 0.087 0.000 1.240 176 L HN 0.716 nan 8.230 nan 0.000 0.427 177 H N 1.266 120.314 119.070 -0.037 0.000 2.821 177 H HA 0.562 5.118 4.556 -0.000 0.000 0.373 177 H C -0.545 174.582 175.328 -0.335 0.000 1.165 177 H CA -0.843 55.116 56.048 -0.150 0.000 1.154 177 H CB 2.683 32.255 29.762 -0.315 0.000 1.765 177 H HN 0.748 nan 8.280 nan 0.000 0.549 178 G N 1.919 110.653 108.800 -0.109 0.000 2.845 178 G HA2 0.360 4.320 3.960 -0.000 0.000 0.282 178 G HA3 0.360 4.320 3.960 -0.000 0.000 0.282 178 G C -1.547 173.458 174.900 0.175 0.000 1.546 178 G CA -0.458 44.600 45.100 -0.070 0.000 1.089 178 G HN 0.292 nan 8.290 nan 0.000 0.558 179 W N 1.367 122.674 121.300 0.010 0.000 2.820 179 W HA 0.725 5.385 4.660 0.000 0.000 0.350 179 W C -0.704 175.848 176.519 0.055 0.000 1.116 179 W CA -1.405 55.962 57.345 0.036 0.000 1.146 179 W CB 1.873 31.356 29.460 0.039 0.000 1.433 179 W HN 0.250 nan 8.180 nan 0.000 0.561 180 V N 2.381 122.504 119.914 0.348 0.000 2.487 180 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 180 V C -0.915 175.377 176.094 0.330 0.000 1.028 180 V CA -0.922 61.545 62.300 0.279 0.000 0.860 180 V CB 1.673 33.596 31.823 0.167 0.000 0.991 180 V HN 0.315 nan 8.190 nan 0.000 0.427 181 F N 4.321 124.414 119.950 0.238 0.000 2.411 181 F HA 0.506 5.033 4.527 -0.000 0.000 0.350 181 F C 0.109 176.016 175.800 0.178 0.000 1.114 181 F CA -0.433 57.699 58.000 0.220 0.000 1.135 181 F CB 0.955 40.104 39.000 0.248 0.000 1.120 181 F HN 0.490 nan 8.300 nan 0.000 0.495 182 D N 5.834 125.908 120.400 -0.543 0.000 2.427 182 D HA 0.177 4.817 4.640 -0.000 0.000 0.226 182 D C 1.210 177.066 176.300 -0.740 0.000 1.076 182 D CA -0.266 53.476 54.000 -0.429 0.000 0.849 182 D CB 1.444 42.132 40.800 -0.187 0.000 1.052 182 D HN 0.424 nan 8.370 nan 0.000 0.515 183 V N 2.969 122.609 119.914 -0.457 0.000 2.317 183 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 183 V C 1.982 177.960 176.094 -0.193 0.000 1.065 183 V CA 1.335 63.495 62.300 -0.234 0.000 1.049 183 V CB -0.715 31.124 31.823 0.026 0.000 0.651 183 V HN 0.490 nan 8.190 nan 0.000 0.450 184 N N 2.316 120.927 118.700 -0.149 0.000 2.021 184 N HA -0.225 4.515 4.740 -0.000 0.000 0.198 184 N C 1.436 176.867 175.510 -0.131 0.000 1.041 184 N CA 2.509 55.499 53.050 -0.099 0.000 0.862 184 N CB -0.441 38.010 38.487 -0.061 0.000 1.048 184 N HN 0.918 nan 8.380 nan 0.000 0.427 185 D N -2.479 117.813 120.400 -0.180 0.000 2.433 185 D HA 0.226 4.865 4.640 -0.000 0.000 0.211 185 D C 1.117 177.032 176.300 -0.641 0.000 1.114 185 D CA 0.532 54.382 54.000 -0.251 0.000 0.837 185 D CB -0.003 40.827 40.800 0.049 0.000 0.984 185 D HN 0.293 nan 8.370 nan 0.000 0.505 186 G N -0.265 108.196 108.800 -0.565 0.000 2.162 186 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 186 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 186 G C -0.120 174.515 174.900 -0.441 0.000 0.976 186 G CA 0.120 44.893 45.100 -0.545 0.000 0.655 186 G HN 0.370 nan 8.290 nan 0.000 0.533 187 F N 0.453 120.305 119.950 -0.163 0.000 2.408 187 F HA 0.612 5.139 4.527 -0.000 0.000 0.344 187 F C 1.180 176.962 175.800 -0.030 0.000 1.112 187 F CA -1.170 56.798 58.000 -0.052 0.000 1.096 187 F CB 1.023 39.983 39.000 -0.066 0.000 1.129 187 F HN -0.099 nan 8.300 nan 0.000 0.486 188 L N 3.932 125.323 121.223 0.281 0.000 2.455 188 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 188 L C -0.439 176.464 176.870 0.055 0.000 1.174 188 L CA -0.381 54.585 54.840 0.210 0.000 0.869 188 L CB 0.401 42.527 42.059 0.110 0.000 1.130 188 L HN 0.334 nan 8.230 nan 0.000 0.474 189 V N 2.088 122.042 119.914 0.067 0.000 2.409 189 V HA 0.175 4.295 4.120 -0.000 0.000 0.291 189 V C -0.139 175.975 176.094 0.033 0.000 1.020 189 V CA -0.815 61.489 62.300 0.007 0.000 0.848 189 V CB 1.688 33.528 31.823 0.028 0.000 0.990 189 V HN 0.623 nan 8.190 nan 0.000 0.430 190 D N 3.672 124.041 120.400 -0.051 0.000 2.425 190 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 190 D C 0.842 177.230 176.300 0.147 0.000 1.147 190 D CA 0.150 54.201 54.000 0.085 0.000 0.879 190 D CB 1.370 42.183 40.800 0.021 0.000 1.179 190 D HN 0.444 nan 8.370 nan 0.000 0.456 191 Q N 2.465 122.400 119.800 0.226 0.000 2.360 191 Q HA 0.182 4.522 4.340 -0.000 0.000 0.202 191 Q C 1.424 177.486 176.000 0.104 0.000 0.915 191 Q CA 0.682 56.565 55.803 0.134 0.000 0.943 191 Q CB 0.769 29.583 28.738 0.126 0.000 1.064 191 Q HN 0.832 nan 8.270 nan 0.000 0.511 192 G N 0.067 108.951 108.800 0.139 0.000 2.213 192 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 192 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 192 G C 0.195 175.156 174.900 0.101 0.000 0.991 192 G CA 0.184 45.344 45.100 0.100 0.000 0.629 192 G HN 0.219 nan 8.290 nan 0.000 0.517 193 V N 2.571 122.559 119.914 0.122 0.000 2.389 193 V HA 0.702 4.822 4.120 -0.000 0.000 0.264 193 V C 0.434 176.603 176.094 0.125 0.000 1.049 193 V CA 0.223 62.603 62.300 0.133 0.000 0.932 193 V CB 1.402 33.335 31.823 0.182 0.000 1.011 193 V HN 0.405 nan 8.190 nan 0.000 0.475 194 M N 4.976 124.632 119.600 0.093 0.000 2.183 194 M HA 0.684 5.164 4.480 -0.000 0.000 0.277 194 M C -0.897 175.411 176.300 0.014 0.000 0.995 194 M CA -0.338 54.981 55.300 0.032 0.000 0.969 194 M CB 1.872 34.511 32.600 0.066 0.000 1.659 194 M HN 0.678 nan 8.290 nan 0.000 0.462 195 A N 2.900 125.724 122.820 0.007 0.000 2.343 195 A HA 0.758 5.078 4.320 -0.000 0.000 0.316 195 A C 0.410 177.983 177.584 -0.018 0.000 1.104 195 A CA -0.355 51.682 52.037 0.000 0.000 0.768 195 A CB 0.762 19.855 19.000 0.154 0.000 1.213 195 A HN 0.845 nan 8.150 nan 0.000 0.456 196 T N -1.852 112.564 114.554 -0.230 0.000 3.084 196 T HA 0.493 4.843 4.350 -0.000 0.000 0.270 196 T C 0.322 174.431 174.700 -0.984 0.000 1.008 196 T CA 0.497 62.434 62.100 -0.273 0.000 0.900 196 T CB -0.794 67.985 68.868 -0.148 0.000 1.084 196 T HN 1.835 nan 8.240 nan 0.000 0.538 197 S N -0.358 114.372 115.700 -1.617 0.000 2.643 197 S HA 0.540 5.010 4.470 -0.000 0.000 0.266 197 S C 0.158 173.910 174.600 -1.414 0.000 1.130 197 S CA -0.903 56.219 58.200 -1.797 0.000 0.817 197 S CB 1.816 64.572 63.200 -0.741 0.000 1.107 197 S HN 0.047 nan 8.310 nan 0.000 0.471 198 R N 0.680 120.779 120.500 -0.669 0.000 2.115 198 R HA 0.168 4.508 4.340 -0.000 0.000 0.226 198 R C 1.538 177.779 176.300 -0.099 0.000 1.100 198 R CA 2.098 58.117 56.100 -0.135 0.000 0.980 198 R CB -0.699 29.653 30.300 0.086 0.000 0.875 198 R HN 0.755 nan 8.270 nan 0.000 0.445 199 E N -0.741 119.371 120.200 -0.146 0.000 2.047 199 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 199 E C 1.893 178.450 176.600 -0.072 0.000 0.987 199 E CA 2.068 58.421 56.400 -0.077 0.000 0.799 199 E CB -0.561 29.090 29.700 -0.083 0.000 0.752 199 E HN 0.549 nan 8.360 nan 0.000 0.449 200 T N -0.273 114.193 114.554 -0.146 0.000 2.881 200 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 200 T C 1.871 176.549 174.700 -0.037 0.000 1.068 200 T CA 0.896 62.934 62.100 -0.104 0.000 1.131 200 T CB -0.321 68.454 68.868 -0.155 0.000 0.871 200 T HN 0.066 nan 8.240 nan 0.000 0.479 201 L N 1.206 122.405 121.223 -0.040 0.000 1.994 201 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 201 L C 2.666 179.668 176.870 0.220 0.000 1.071 201 L CA 1.911 56.828 54.840 0.129 0.000 0.745 201 L CB -0.735 41.447 42.059 0.205 0.000 0.892 201 L HN 0.061 nan 8.230 nan 0.000 0.431 202 E N -0.020 120.295 120.200 0.192 0.000 2.038 202 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 202 E C 2.332 179.029 176.600 0.161 0.000 1.000 202 E CA 1.951 58.485 56.400 0.224 0.000 0.803 202 E CB -0.373 29.422 29.700 0.158 0.000 0.750 202 E HN 0.610 nan 8.360 nan 0.000 0.448 203 I N 1.104 121.727 120.570 0.090 0.000 2.163 203 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 203 I C 2.558 178.706 176.117 0.052 0.000 1.085 203 I CA 1.648 62.980 61.300 0.052 0.000 1.347 203 I CB -0.361 37.651 38.000 0.020 0.000 1.044 203 I HN 0.098 nan 8.210 nan 0.000 0.408 204 S N -0.113 115.630 115.700 0.071 0.000 2.414 204 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 204 S C 2.096 176.741 174.600 0.075 0.000 1.022 204 S CA 0.516 58.754 58.200 0.063 0.000 0.958 204 S CB -0.841 62.400 63.200 0.068 0.000 0.797 204 S HN 0.518 nan 8.310 nan 0.000 0.493 205 Y N 2.862 123.160 120.300 -0.003 0.000 2.097 205 Y HA -0.055 4.495 4.550 -0.000 0.000 0.282 205 Y C 2.531 178.370 175.900 -0.101 0.000 1.152 205 Y CA 1.785 59.840 58.100 -0.075 0.000 1.136 205 Y CB -0.444 37.887 38.460 -0.215 0.000 0.975 205 Y HN 0.122 nan 8.280 nan 0.000 0.498 206 R N -0.016 120.388 120.500 -0.159 0.000 2.096 206 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 206 R C 1.895 178.085 176.300 -0.184 0.000 1.127 206 R CA 1.417 57.385 56.100 -0.221 0.000 0.968 206 R CB -0.387 29.892 30.300 -0.034 0.000 0.861 206 R HN 0.405 nan 8.270 nan 0.000 0.440 207 N N 0.763 119.400 118.700 -0.104 0.000 2.142 207 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 207 N C 1.641 177.092 175.510 -0.099 0.000 1.023 207 N CA 1.431 54.435 53.050 -0.076 0.000 0.852 207 N CB -0.389 38.079 38.487 -0.033 0.000 0.998 207 N HN 0.202 nan 8.380 nan 0.000 0.424 208 A N 1.504 124.251 122.820 -0.122 0.000 1.865 208 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 208 A C 2.069 179.549 177.584 -0.173 0.000 1.191 208 A CA 1.109 53.075 52.037 -0.119 0.000 0.623 208 A CB -0.526 18.417 19.000 -0.094 0.000 0.826 208 A HN 0.118 nan 8.150 nan 0.000 0.444 209 I N -0.034 120.358 120.570 -0.297 0.000 2.252 209 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 209 I C 2.950 178.975 176.117 -0.152 0.000 1.102 209 I CA 1.332 62.470 61.300 -0.270 0.000 1.385 209 I CB -1.712 36.059 38.000 -0.381 0.000 1.064 209 I HN 0.362 nan 8.210 nan 0.000 0.414 210 A N 0.697 123.435 122.820 -0.137 0.000 1.940 210 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 210 A C 2.559 180.106 177.584 -0.060 0.000 1.176 210 A CA 1.921 53.911 52.037 -0.078 0.000 0.631 210 A CB -0.676 18.284 19.000 -0.067 0.000 0.814 210 A HN 0.374 nan 8.150 nan 0.000 0.446 211 R N -0.487 119.973 120.500 -0.068 0.000 2.073 211 R HA 0.045 4.385 4.340 -0.000 0.000 0.229 211 R C 1.903 178.171 176.300 -0.052 0.000 1.120 211 R CA 1.173 57.242 56.100 -0.051 0.000 0.967 211 R CB -0.355 29.917 30.300 -0.047 0.000 0.862 211 R HN 0.506 nan 8.270 nan 0.000 0.436 212 L N 0.390 121.571 121.223 -0.071 0.000 2.191 212 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 212 L C 1.896 178.732 176.870 -0.057 0.000 1.103 212 L CA 1.036 55.833 54.840 -0.072 0.000 0.769 212 L CB -0.105 41.889 42.059 -0.109 0.000 0.908 212 L HN 0.197 nan 8.230 nan 0.000 0.438 213 S N -0.397 115.275 115.700 -0.046 0.000 2.561 213 S HA 0.148 4.618 4.470 -0.000 0.000 0.225 213 S C 0.891 175.481 174.600 -0.018 0.000 0.977 213 S CA 0.254 58.442 58.200 -0.021 0.000 0.926 213 S CB -0.159 63.039 63.200 -0.002 0.000 0.769 213 S HN 0.227 nan 8.310 nan 0.000 0.533 214 I N 2.953 123.508 120.570 -0.025 0.000 2.269 214 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 214 I C -0.458 175.645 176.117 -0.024 0.000 1.106 214 I CA -0.131 61.156 61.300 -0.021 0.000 1.248 214 I CB 0.302 38.289 38.000 -0.021 0.000 1.444 214 I HN 0.012 nan 8.210 nan 0.000 0.497 215 L N 5.689 126.898 121.223 -0.023 0.000 2.334 215 L HA 0.343 4.683 4.340 -0.000 0.000 0.277 215 L C -0.183 176.673 176.870 -0.023 0.000 1.075 215 L CA -0.593 54.232 54.840 -0.026 0.000 0.804 215 L CB 0.870 42.912 42.059 -0.029 0.000 1.174 215 L HN 0.462 nan 8.230 nan 0.000 0.438 216 D N 0.707 121.093 120.400 -0.023 0.000 2.264 216 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 216 D C 0.739 177.027 176.300 -0.019 0.000 1.070 216 D CA -0.277 53.711 54.000 -0.020 0.000 0.912 216 D CB 1.439 42.227 40.800 -0.020 0.000 1.193 216 D HN 0.462 nan 8.370 nan 0.000 0.427 217 E N 1.043 121.233 120.200 -0.017 0.000 2.204 217 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 217 E C 1.436 178.027 176.600 -0.015 0.000 0.990 217 E CA 1.110 57.501 56.400 -0.016 0.000 0.821 217 E CB 0.039 29.732 29.700 -0.013 0.000 0.750 217 E HN 0.644 nan 8.360 nan 0.000 0.477 218 E N -0.447 119.744 120.200 -0.015 0.000 2.160 218 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 218 E C 1.445 178.035 176.600 -0.017 0.000 0.991 218 E CA 1.477 57.869 56.400 -0.015 0.000 0.810 218 E CB -0.264 29.427 29.700 -0.015 0.000 0.742 218 E HN 0.136 nan 8.360 nan 0.000 0.466 219 N N 0.241 118.929 118.700 -0.020 0.000 2.395 219 N HA 0.163 4.903 4.740 -0.000 0.000 0.175 219 N C 0.245 175.741 175.510 -0.024 0.000 1.029 219 N CA 0.218 53.254 53.050 -0.023 0.000 0.897 219 N CB 0.255 38.725 38.487 -0.028 0.000 0.991 219 N HN 0.155 nan 8.380 nan 0.000 0.441 220 I N 1.624 122.180 120.570 -0.023 0.000 2.556 220 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 220 I C 0.347 176.452 176.117 -0.021 0.000 1.114 220 I CA -0.357 60.928 61.300 -0.025 0.000 1.418 220 I CB 0.544 38.530 38.000 -0.025 0.000 1.394 220 I HN 0.061 nan 8.210 nan 0.000 0.552 221 L N 0.000 121.209 121.223 -0.023 0.000 2.949 221 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 221 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 221 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502