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_E DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XHQTPHYLWI 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 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 D N 0.920 121.332 120.400 0.021 0.000 2.117 2 D HA -0.109 4.531 4.640 0.000 0.000 0.197 2 D C 1.134 177.456 176.300 0.036 0.000 0.987 2 D CA 1.825 55.840 54.000 0.025 0.000 0.829 2 D CB 0.184 40.995 40.800 0.018 0.000 0.961 2 D HN 0.441 nan 8.370 nan 0.000 0.460 3 K N 0.055 120.473 120.400 0.030 0.000 2.089 3 K HA -0.171 4.149 4.320 0.000 0.000 0.210 3 K C 2.191 178.821 176.600 0.050 0.000 1.048 3 K CA 0.945 57.250 56.287 0.031 0.000 0.926 3 K CB 0.058 32.569 32.500 0.019 0.000 0.714 3 K HN 0.271 nan 8.250 nan 0.000 0.448 4 I N 1.249 121.862 120.570 0.071 0.000 2.333 4 I HA -0.187 3.983 4.170 0.000 0.000 0.246 4 I C 2.002 178.251 176.117 0.220 0.000 1.106 4 I CA 1.297 62.677 61.300 0.133 0.000 1.411 4 I CB -0.698 37.382 38.000 0.135 0.000 1.082 4 I HN 0.155 nan 8.210 nan 0.000 0.420 5 K N 0.370 120.852 120.400 0.137 0.000 2.063 5 K HA -0.262 4.058 4.320 0.000 0.000 0.208 5 K C 2.118 178.808 176.600 0.149 0.000 1.048 5 K CA 1.509 57.868 56.287 0.121 0.000 0.928 5 K CB -0.128 32.398 32.500 0.044 0.000 0.713 5 K HN 0.151 nan 8.250 nan 0.000 0.442 6 Q N 1.328 121.192 119.800 0.106 0.000 2.050 6 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 6 Q C 1.938 177.995 176.000 0.096 0.000 0.980 6 Q CA 1.305 57.161 55.803 0.088 0.000 0.840 6 Q CB -0.266 28.503 28.738 0.053 0.000 0.898 6 Q HN 0.326 nan 8.270 nan 0.000 0.424 7 L N -0.723 120.546 121.223 0.076 0.000 2.043 7 L HA -0.200 4.140 4.340 0.000 0.000 0.212 7 L C 1.854 178.718 176.870 -0.009 0.000 1.075 7 L CA 1.380 56.221 54.840 0.002 0.000 0.752 7 L CB -0.235 41.796 42.059 -0.046 0.000 0.891 7 L HN 0.307 nan 8.230 nan 0.000 0.432 8 F N -0.213 119.754 119.950 0.029 0.000 2.146 8 F HA -0.184 4.343 4.527 0.000 0.000 0.298 8 F C 2.574 178.438 175.800 0.106 0.000 1.096 8 F CA 1.353 59.385 58.000 0.052 0.000 1.275 8 F CB -0.652 38.362 39.000 0.024 0.000 1.008 8 F HN 0.160 nan 8.300 nan 0.000 0.480 9 A N 0.320 123.307 122.820 0.278 0.000 1.883 9 A HA -0.224 4.096 4.320 0.000 0.000 0.217 9 A C 2.101 179.820 177.584 0.225 0.000 1.186 9 A CA 2.033 54.218 52.037 0.245 0.000 0.624 9 A CB -0.865 18.235 19.000 0.166 0.000 0.822 9 A HN 0.359 nan 8.150 nan 0.000 0.444 10 N N 0.613 119.401 118.700 0.145 0.000 2.018 10 N HA -0.208 4.532 4.740 0.000 0.000 0.196 10 N C 1.733 177.336 175.510 0.155 0.000 1.043 10 N CA 1.580 54.696 53.050 0.110 0.000 0.856 10 N CB -0.845 37.664 38.487 0.036 0.000 1.042 10 N HN 0.729 nan 8.380 nan 0.000 0.423 11 N N -0.002 118.770 118.700 0.121 0.000 2.094 11 N HA -0.245 4.495 4.740 0.000 0.000 0.191 11 N C 1.797 177.510 175.510 0.339 0.000 1.023 11 N CA 1.117 54.276 53.050 0.183 0.000 0.857 11 N CB -0.289 38.214 38.487 0.027 0.000 1.013 11 N HN 0.296 nan 8.380 nan 0.000 0.426 12 Y N 1.455 121.862 120.300 0.178 0.000 2.224 12 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 12 Y C 2.933 178.909 175.900 0.126 0.000 1.146 12 Y CA 1.842 60.035 58.100 0.156 0.000 1.182 12 Y CB -0.801 37.744 38.460 0.141 0.000 0.983 12 Y HN 0.101 nan 8.280 nan 0.000 0.524 13 S N -0.750 114.962 115.700 0.021 0.000 2.387 13 S HA -0.203 4.267 4.470 0.000 0.000 0.226 13 S C 1.900 176.491 174.600 -0.016 0.000 1.026 13 S CA 1.087 59.242 58.200 -0.075 0.000 0.972 13 S CB -0.901 62.324 63.200 0.040 0.000 0.814 13 S HN 0.702 nan 8.310 nan 0.000 0.477 14 W N 2.382 123.635 121.300 -0.078 0.000 2.354 14 W HA -0.056 4.604 4.660 0.000 0.000 0.315 14 W C 2.383 178.854 176.519 -0.079 0.000 1.206 14 W CA 1.901 59.207 57.345 -0.065 0.000 1.290 14 W CB -0.943 28.491 29.460 -0.044 0.000 1.152 14 W HN 0.326 nan 8.180 nan 0.000 0.489 15 A N 0.031 122.779 122.820 -0.120 0.000 1.917 15 A HA -0.300 4.020 4.320 0.000 0.000 0.219 15 A C 1.870 179.220 177.584 -0.390 0.000 1.182 15 A CA 2.269 54.070 52.037 -0.394 0.000 0.633 15 A CB -0.992 17.985 19.000 -0.038 0.000 0.819 15 A HN 0.469 nan 8.150 nan 0.000 0.448 16 Q N -0.797 118.803 119.800 -0.333 0.000 2.083 16 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 16 Q C 2.208 178.054 176.000 -0.256 0.000 0.969 16 Q CA 1.419 57.036 55.803 -0.311 0.000 0.838 16 Q CB -0.303 28.198 28.738 -0.395 0.000 0.900 16 Q HN 0.630 nan 8.270 nan 0.000 0.436 17 R N -0.869 119.480 120.500 -0.252 0.000 2.170 17 R HA -0.095 4.245 4.340 0.000 0.000 0.242 17 R C 0.145 176.308 176.300 -0.228 0.000 1.145 17 R CA 0.851 56.832 56.100 -0.199 0.000 0.984 17 R CB 0.074 30.281 30.300 -0.154 0.000 0.869 17 R HN 0.274 nan 8.270 nan 0.000 0.455 33 Q N 2.228 122.097 119.800 0.115 0.000 2.292 33 Q HA 0.278 4.618 4.340 0.000 0.000 0.270 33 Q C -0.600 175.402 176.000 0.004 0.000 1.024 33 Q CA -0.538 55.306 55.803 0.069 0.000 0.768 33 Q CB 2.128 30.905 28.738 0.064 0.000 1.250 33 Q HN 0.600 nan 8.270 nan 0.000 0.447 34 T N 5.830 120.346 114.554 -0.062 0.000 2.769 34 T HA 0.237 4.587 4.350 0.000 0.000 0.293 34 T C -2.255 172.182 174.700 -0.439 0.000 0.931 34 T CA -0.821 61.130 62.100 -0.250 0.000 1.139 34 T CB 0.282 68.963 68.868 -0.311 0.000 0.881 34 T HN 0.282 nan 8.240 nan 0.000 0.532 35 P HA 0.159 nan 4.420 nan 0.000 0.271 35 P C 0.169 177.232 177.300 -0.395 0.000 1.216 35 P CA -0.265 62.711 63.100 -0.207 0.000 0.771 35 P CB 0.753 32.424 31.700 -0.049 0.000 0.864 36 H N 0.924 119.994 119.070 -0.000 0.000 2.874 36 H HA 0.183 4.739 4.556 0.000 0.000 0.264 36 H C -0.126 175.011 175.328 -0.317 0.000 1.007 36 H CA 0.436 56.356 56.048 -0.214 0.000 1.207 36 H CB 0.361 29.888 29.762 -0.391 0.000 1.487 36 H HN 0.447 nan 8.280 nan 0.000 0.505 37 Y N 0.616 121.081 120.300 0.275 0.000 2.477 37 Y HA 0.333 4.883 4.550 0.000 0.000 0.347 37 Y C -0.529 175.544 175.900 0.289 0.000 0.981 37 Y CA -1.250 57.024 58.100 0.290 0.000 1.033 37 Y CB 2.159 40.800 38.460 0.302 0.000 1.245 37 Y HN -0.152 nan 8.280 nan 0.000 0.455 38 L N 3.940 125.415 121.223 0.420 0.000 2.272 38 L HA 0.435 4.775 4.340 0.000 0.000 0.289 38 L C -1.365 175.705 176.870 0.333 0.000 1.032 38 L CA -0.818 54.251 54.840 0.381 0.000 0.810 38 L CB 0.604 42.842 42.059 0.298 0.000 1.205 38 L HN 0.766 nan 8.230 nan 0.000 0.422 39 W N 8.277 129.648 121.300 0.120 0.000 2.329 39 W HA 0.466 5.126 4.660 0.000 0.000 0.312 39 W C -1.441 175.098 176.519 0.033 0.000 1.054 39 W CA -0.900 56.469 57.345 0.039 0.000 1.245 39 W CB 1.416 30.884 29.460 0.013 0.000 1.255 39 W HN 0.433 nan 8.180 nan 0.000 0.436 40 I N 6.991 127.492 120.570 -0.114 0.000 2.330 40 I HA 0.412 4.582 4.170 0.000 0.000 0.286 40 I C 0.693 176.733 176.117 -0.128 0.000 1.025 40 I CA -0.147 61.151 61.300 -0.004 0.000 1.197 40 I CB 0.853 38.870 38.000 0.028 0.000 1.358 40 I HN 0.420 nan 8.210 nan 0.000 0.467 41 G N 4.269 113.103 108.800 0.057 0.000 3.211 41 G HA2 0.455 4.415 3.960 0.000 0.000 0.262 41 G HA3 0.455 4.415 3.960 0.000 0.000 0.262 41 G C -1.581 173.353 174.900 0.056 0.000 1.352 41 G CA -0.440 44.710 45.100 0.083 0.000 1.004 41 G HN 0.536 nan 8.290 nan 0.000 0.559 42 C N -0.106 119.221 119.300 0.045 0.000 2.350 42 C HA 0.586 5.046 4.460 0.000 0.000 0.348 42 C C 2.124 177.093 174.990 -0.035 0.000 1.260 42 C CA -0.162 58.877 59.018 0.035 0.000 1.966 42 C CB 0.757 28.583 27.740 0.143 0.000 2.380 42 C HN 0.678 nan 8.230 nan 0.000 0.535 43 S N 2.261 117.946 115.700 -0.025 0.000 2.399 43 S HA -0.167 4.303 4.470 0.000 0.000 0.231 43 S C 1.128 175.707 174.600 -0.034 0.000 1.022 43 S CA 2.051 60.217 58.200 -0.056 0.000 0.983 43 S CB -0.248 62.907 63.200 -0.075 0.000 0.803 43 S HN 0.988 nan 8.310 nan 0.000 0.480 44 D N 1.012 121.424 120.400 0.020 0.000 2.342 44 D HA 0.098 4.738 4.640 0.000 0.000 0.221 44 D C 0.673 176.992 176.300 0.032 0.000 1.101 44 D CA -0.109 53.926 54.000 0.057 0.000 0.837 44 D CB -0.270 40.603 40.800 0.121 0.000 0.938 44 D HN 0.272 nan 8.370 nan 0.000 0.508 45 S N -0.336 115.217 115.700 -0.244 0.000 2.596 45 S HA 0.290 4.760 4.470 0.000 0.000 0.260 45 S C 0.889 175.407 174.600 -0.137 0.000 1.336 45 S CA -0.525 57.390 58.200 -0.476 0.000 0.993 45 S CB 1.641 64.482 63.200 -0.598 0.000 0.923 45 S HN 0.298 nan 8.310 nan 0.000 0.567 46 R N -0.752 119.710 120.500 -0.064 0.000 2.562 46 R HA 0.265 4.605 4.340 0.000 0.000 0.191 46 R C -0.611 175.656 176.300 -0.054 0.000 0.835 46 R CA -0.020 56.064 56.100 -0.027 0.000 1.036 46 R CB -0.079 30.242 30.300 0.035 0.000 1.437 46 R HN 0.465 nan 8.270 nan 0.000 0.654 47 V N 5.001 124.887 119.914 -0.047 0.000 2.470 47 V HA 0.163 4.283 4.120 0.000 0.000 0.276 47 V C -2.191 173.754 176.094 -0.248 0.000 1.040 47 V CA -1.514 60.702 62.300 -0.140 0.000 1.008 47 V CB 0.630 32.343 31.823 -0.183 0.000 0.990 47 V HN 0.006 nan 8.190 nan 0.000 0.477 48 P HA 0.098 nan 4.420 nan 0.000 0.265 48 P C 0.728 177.784 177.300 -0.405 0.000 1.193 48 P CA 0.080 63.014 63.100 -0.277 0.000 0.765 48 P CB 0.795 32.359 31.700 -0.227 0.000 0.823 49 A N 3.667 126.150 122.820 -0.562 0.000 1.986 49 A HA -0.257 4.063 4.320 0.000 0.000 0.220 49 A C 1.804 178.955 177.584 -0.720 0.000 1.171 49 A CA 1.811 53.269 52.037 -0.964 0.000 0.640 49 A CB -0.988 16.883 19.000 -1.883 0.000 0.811 49 A HN 0.570 nan 8.150 nan 0.000 0.451 50 E N -0.510 119.401 120.200 -0.482 0.000 2.204 50 E HA -0.128 4.222 4.350 0.000 0.000 0.195 50 E C 1.977 178.435 176.600 -0.237 0.000 0.990 50 E CA 1.463 57.679 56.400 -0.306 0.000 0.821 50 E CB -0.090 29.488 29.700 -0.202 0.000 0.750 50 E HN 0.711 nan 8.360 nan 0.000 0.477 51 K N -0.010 120.242 120.400 -0.248 0.000 2.044 51 K HA -0.043 4.277 4.320 0.000 0.000 0.204 51 K C 1.721 178.201 176.600 -0.200 0.000 1.045 51 K CA 0.390 56.566 56.287 -0.186 0.000 0.951 51 K CB -0.016 32.385 32.500 -0.165 0.000 0.738 51 K HN -0.058 nan 8.250 nan 0.000 0.443 52 L N 0.901 121.943 121.223 -0.303 0.000 2.054 52 L HA -0.292 4.048 4.340 0.000 0.000 0.220 52 L C 2.472 179.245 176.870 -0.162 0.000 1.081 52 L CA 2.500 57.159 54.840 -0.301 0.000 0.780 52 L CB -1.192 40.577 42.059 -0.484 0.000 0.893 52 L HN 0.478 nan 8.230 nan 0.000 0.438 53 T N -5.535 108.893 114.554 -0.210 0.000 3.037 53 T HA 0.090 4.440 4.350 0.000 0.000 0.251 53 T C 1.146 175.783 174.700 -0.104 0.000 1.079 53 T CA 0.403 62.417 62.100 -0.143 0.000 1.067 53 T CB -0.272 68.464 68.868 -0.220 0.000 0.948 53 T HN 0.275 nan 8.240 nan 0.000 0.496 54 N N 0.604 119.238 118.700 -0.109 0.000 2.721 54 N HA -0.138 4.602 4.740 0.000 0.000 0.249 54 N C -0.690 174.793 175.510 -0.044 0.000 1.072 54 N CA 0.276 53.287 53.050 -0.065 0.000 0.710 54 N CB -2.172 36.293 38.487 -0.036 0.000 0.993 54 N HN 0.675 nan 8.380 nan 0.000 0.547 55 L N 0.024 121.210 121.223 -0.061 0.000 2.439 55 L HA 0.293 4.633 4.340 0.000 0.000 0.261 55 L C 1.141 178.016 176.870 0.008 0.000 1.153 55 L CA -0.695 54.139 54.840 -0.011 0.000 0.808 55 L CB 0.467 42.520 42.059 -0.010 0.000 1.126 55 L HN 0.127 nan 8.230 nan 0.000 0.460 56 E N 1.768 121.997 120.200 0.048 0.000 2.392 56 E HA 0.159 4.509 4.350 0.000 0.000 0.264 56 E C -2.199 174.435 176.600 0.057 0.000 1.024 56 E CA -1.588 54.843 56.400 0.051 0.000 0.903 56 E CB 0.361 30.102 29.700 0.068 0.000 0.963 56 E HN 0.240 nan 8.360 nan 0.000 0.432 57 P HA 0.079 nan 4.420 nan 0.000 0.268 57 P C 0.709 178.048 177.300 0.064 0.000 1.205 57 P CA 0.562 63.688 63.100 0.042 0.000 0.771 57 P CB 0.586 32.312 31.700 0.043 0.000 0.858 58 G N 1.933 110.777 108.800 0.073 0.000 2.258 58 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 58 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 58 G C 1.124 176.092 174.900 0.114 0.000 1.006 58 G CA -0.159 44.994 45.100 0.089 0.000 0.620 58 G HN 0.505 nan 8.290 nan 0.000 0.511 59 E N 0.033 120.324 120.200 0.153 0.000 2.150 59 E HA 0.055 4.405 4.350 0.000 0.000 0.193 59 E C 1.110 177.911 176.600 0.335 0.000 0.985 59 E CA 0.679 57.236 56.400 0.261 0.000 0.814 59 E CB 0.056 29.948 29.700 0.321 0.000 0.752 59 E HN 0.577 nan 8.360 nan 0.000 0.466 60 L N 1.000 122.368 121.223 0.242 0.000 2.307 60 L HA 0.306 4.646 4.340 0.000 0.000 0.284 60 L C -0.337 176.707 176.870 0.290 0.000 1.023 60 L CA -0.848 54.154 54.840 0.270 0.000 0.810 60 L CB 0.968 43.082 42.059 0.091 0.000 1.231 60 L HN -0.128 nan 8.230 nan 0.000 0.423 61 F N 4.017 124.067 119.950 0.166 0.000 2.410 61 F HA 0.541 5.068 4.527 0.000 0.000 0.349 61 F C -0.382 175.531 175.800 0.188 0.000 1.117 61 F CA -0.636 57.452 58.000 0.145 0.000 1.104 61 F CB 1.255 40.333 39.000 0.130 0.000 1.122 61 F HN 0.014 nan 8.300 nan 0.000 0.483 62 V N 6.154 125.958 119.914 -0.183 0.000 2.448 62 V HA 0.250 4.370 4.120 0.000 0.000 0.295 62 V C -1.071 174.954 176.094 -0.114 0.000 1.025 62 V CA -0.762 61.506 62.300 -0.054 0.000 0.859 62 V CB 1.374 33.177 31.823 -0.033 0.000 0.988 62 V HN 0.737 nan 8.190 nan 0.000 0.431 63 H N 4.927 123.950 119.070 -0.078 0.000 2.481 63 H HA 0.699 5.255 4.556 -0.000 0.000 0.333 63 H C -0.389 174.950 175.328 0.018 0.000 1.066 63 H CA -0.549 55.463 56.048 -0.061 0.000 1.209 63 H CB 1.007 30.746 29.762 -0.039 0.000 1.445 63 H HN 0.581 nan 8.280 nan 0.000 0.488 64 R N 3.902 124.119 120.500 -0.471 0.000 2.513 64 R HA 0.331 4.671 4.340 0.000 0.000 0.301 64 R C -0.885 175.123 176.300 -0.486 0.000 0.968 64 R CA -0.984 54.910 56.100 -0.344 0.000 0.872 64 R CB 1.203 31.407 30.300 -0.159 0.000 1.177 64 R HN 0.861 nan 8.270 nan 0.000 0.444 65 N N -0.751 117.777 118.700 -0.287 0.000 2.697 65 N HA 0.255 4.995 4.740 0.000 0.000 0.272 65 N C -1.126 174.403 175.510 0.031 0.000 1.381 65 N CA -0.901 52.060 53.050 -0.148 0.000 0.797 65 N CB 0.970 39.471 38.487 0.024 0.000 1.523 65 N HN 0.099 nan 8.380 nan 0.000 0.518 66 V N 0.536 120.482 119.914 0.053 0.000 2.446 66 V HA 0.418 4.538 4.120 0.000 0.000 0.276 66 V C 1.098 177.423 176.094 0.385 0.000 1.030 66 V CA 0.637 63.042 62.300 0.175 0.000 1.033 66 V CB -0.550 31.320 31.823 0.078 0.000 0.993 66 V HN 1.179 nan 8.190 nan 0.000 0.477 67 A N 5.321 128.283 122.820 0.237 0.000 2.887 67 A HA -0.209 4.111 4.320 0.000 0.000 0.257 67 A C 0.927 178.607 177.584 0.159 0.000 1.372 67 A CA 0.755 52.901 52.037 0.183 0.000 0.879 67 A CB -2.186 16.904 19.000 0.151 0.000 1.082 67 A HN 2.076 nan 8.150 nan 0.000 0.703 68 N N -1.948 116.857 118.700 0.176 0.000 2.696 68 N HA -0.228 4.512 4.740 0.000 0.000 0.256 68 N C -0.334 175.237 175.510 0.102 0.000 1.031 68 N CA 1.568 54.693 53.050 0.125 0.000 0.730 68 N CB -1.692 36.844 38.487 0.081 0.000 0.894 68 N HN 0.932 nan 8.380 nan 0.000 0.544 69 Q N -0.032 119.857 119.800 0.149 0.000 2.222 69 Q HA 0.555 4.895 4.340 0.000 0.000 0.252 69 Q C -0.075 175.936 176.000 0.018 0.000 0.926 69 Q CA -0.843 54.971 55.803 0.018 0.000 0.899 69 Q CB 2.153 30.801 28.738 -0.149 0.000 1.250 69 Q HN 0.239 nan 8.270 nan 0.000 0.441 70 V N 4.047 123.911 119.914 -0.083 0.000 2.257 70 V HA 0.299 4.419 4.120 0.000 0.000 0.269 70 V C -0.131 175.809 176.094 -0.256 0.000 1.040 70 V CA -0.331 61.902 62.300 -0.113 0.000 0.813 70 V CB 0.149 31.924 31.823 -0.080 0.000 1.065 70 V HN 0.632 nan 8.190 nan 0.000 0.457 71 I N 3.751 124.114 120.570 -0.345 0.000 2.428 71 I HA 0.269 4.439 4.170 0.000 0.000 0.289 71 I C 1.672 177.589 176.117 -0.334 0.000 1.019 71 I CA -0.463 60.493 61.300 -0.574 0.000 1.351 71 I CB 1.025 38.550 38.000 -0.793 0.000 1.412 71 I HN 0.583 nan 8.210 nan 0.000 0.513 72 H N 3.183 122.117 119.070 -0.227 0.000 2.390 72 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 72 H C 1.541 176.796 175.328 -0.122 0.000 1.106 72 H CA 1.989 57.948 56.048 -0.149 0.000 1.297 72 H CB -0.354 29.343 29.762 -0.108 0.000 1.375 72 H HN 0.658 nan 8.280 nan 0.000 0.509 73 T N -1.621 112.940 114.554 0.011 0.000 3.228 73 T HA 0.077 4.427 4.350 0.000 0.000 0.278 73 T C 0.116 174.841 174.700 0.042 0.000 1.014 73 T CA -0.457 61.658 62.100 0.025 0.000 0.904 73 T CB 0.105 69.014 68.868 0.068 0.000 1.110 73 T HN -0.017 nan 8.240 nan 0.000 0.541 74 D N 0.898 121.303 120.400 0.009 0.000 2.352 74 D HA 0.229 4.869 4.640 0.000 0.000 0.245 74 D C 0.564 176.922 176.300 0.098 0.000 1.224 74 D CA -1.111 52.952 54.000 0.105 0.000 0.879 74 D CB -0.002 40.876 40.800 0.131 0.000 1.057 74 D HN 0.168 nan 8.370 nan 0.000 0.491 75 F N 3.707 123.686 119.950 0.049 0.000 2.126 75 F HA -0.221 4.306 4.527 0.000 0.000 0.299 75 F C 2.128 177.932 175.800 0.008 0.000 1.096 75 F CA 1.105 59.119 58.000 0.023 0.000 1.255 75 F CB -0.003 39.012 39.000 0.025 0.000 0.997 75 F HN 0.422 nan 8.300 nan 0.000 0.479 76 N N 0.246 119.107 118.700 0.269 0.000 2.007 76 N HA -0.273 4.467 4.740 0.000 0.000 0.197 76 N C 2.223 177.716 175.510 -0.027 0.000 1.050 76 N CA 2.019 55.160 53.050 0.152 0.000 0.856 76 N CB -1.165 37.422 38.487 0.167 0.000 1.050 76 N HN 0.439 nan 8.380 nan 0.000 0.423 77 C N 0.963 120.195 119.300 -0.113 0.000 2.429 77 C HA 0.067 4.527 4.460 0.000 0.000 0.277 77 C C 2.921 177.784 174.990 -0.212 0.000 1.262 77 C CA 0.240 59.035 59.018 -0.371 0.000 1.733 77 C CB -1.421 26.191 27.740 -0.213 0.000 2.010 77 C HN 0.503 nan 8.230 nan 0.000 0.483 78 L N 0.414 121.550 121.223 -0.144 0.000 2.079 78 L HA -0.120 4.220 4.340 0.000 0.000 0.210 78 L C 2.779 179.565 176.870 -0.140 0.000 1.081 78 L CA 1.852 56.593 54.840 -0.166 0.000 0.752 78 L CB -0.985 40.932 42.059 -0.237 0.000 0.896 78 L HN 0.411 nan 8.230 nan 0.000 0.433 79 S N -0.481 115.156 115.700 -0.105 0.000 2.368 79 S HA -0.141 4.329 4.470 0.000 0.000 0.225 79 S C 2.037 176.680 174.600 0.071 0.000 1.030 79 S CA 1.073 59.272 58.200 -0.003 0.000 0.999 79 S CB -0.096 63.171 63.200 0.112 0.000 0.844 79 S HN 0.177 nan 8.310 nan 0.000 0.459 80 V N 1.473 121.410 119.914 0.038 0.000 2.287 80 V HA -0.163 3.957 4.120 0.000 0.000 0.248 80 V C 2.312 178.533 176.094 0.212 0.000 1.053 80 V CA 1.602 63.998 62.300 0.160 0.000 1.027 80 V CB -0.808 31.001 31.823 -0.024 0.000 0.646 80 V HN 0.337 nan 8.190 nan 0.000 0.447 81 V N -0.160 119.785 119.914 0.053 0.000 2.343 81 V HA -0.299 3.821 4.120 0.000 0.000 0.247 81 V C 2.515 178.622 176.094 0.021 0.000 1.051 81 V CA 2.286 64.600 62.300 0.024 0.000 1.036 81 V CB -0.711 31.075 31.823 -0.061 0.000 0.654 81 V HN 0.580 nan 8.190 nan 0.000 0.451 82 Q N -0.693 119.116 119.800 0.015 0.000 2.050 82 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 82 Q C 2.262 178.304 176.000 0.070 0.000 0.980 82 Q CA 2.132 57.938 55.803 0.005 0.000 0.840 82 Q CB -0.409 28.319 28.738 -0.017 0.000 0.898 82 Q HN 0.702 nan 8.270 nan 0.000 0.424 83 Y N 0.889 121.189 120.300 -0.000 0.000 2.097 83 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 83 Y C 2.272 178.133 175.900 -0.064 0.000 1.152 83 Y CA 1.981 60.076 58.100 -0.007 0.000 1.136 83 Y CB -0.827 37.671 38.460 0.063 0.000 0.975 83 Y HN 0.195 nan 8.280 nan 0.000 0.498 84 A N -0.642 122.163 122.820 -0.026 0.000 1.873 84 A HA -0.220 4.100 4.320 0.000 0.000 0.218 84 A C 2.399 179.883 177.584 -0.167 0.000 1.193 84 A CA 2.679 54.627 52.037 -0.148 0.000 0.629 84 A CB -1.408 17.673 19.000 0.134 0.000 0.826 84 A HN 0.346 nan 8.150 nan 0.000 0.447 85 V N 0.166 120.021 119.914 -0.098 0.000 2.255 85 V HA -0.159 3.961 4.120 0.000 0.000 0.243 85 V C 2.110 178.132 176.094 -0.121 0.000 1.038 85 V CA 2.222 64.456 62.300 -0.110 0.000 1.008 85 V CB -0.779 30.974 31.823 -0.117 0.000 0.645 85 V HN 0.501 nan 8.190 nan 0.000 0.449 86 D N -0.415 119.923 120.400 -0.103 0.000 2.194 86 D HA -0.043 4.597 4.640 0.000 0.000 0.204 86 D C 1.891 178.127 176.300 -0.106 0.000 0.964 86 D CA 0.986 54.935 54.000 -0.085 0.000 0.846 86 D CB 0.168 40.939 40.800 -0.049 0.000 0.962 86 D HN 0.359 nan 8.370 nan 0.000 0.490 87 V N 0.140 119.951 119.914 -0.172 0.000 2.627 87 V HA 0.055 4.175 4.120 0.000 0.000 0.239 87 V C 2.271 178.175 176.094 -0.316 0.000 1.077 87 V CA 0.348 62.515 62.300 -0.222 0.000 1.103 87 V CB -0.114 31.563 31.823 -0.244 0.000 0.802 87 V HN 0.076 nan 8.190 nan 0.000 0.482 88 L N 0.027 120.965 121.223 -0.474 0.000 2.478 88 L HA 0.112 4.452 4.340 0.000 0.000 0.223 88 L C 0.875 177.588 176.870 -0.263 0.000 1.140 88 L CA 0.322 54.904 54.840 -0.430 0.000 0.842 88 L CB -0.302 41.388 42.059 -0.615 0.000 0.953 88 L HN 0.313 nan 8.230 nan 0.000 0.452 89 K N 0.635 120.912 120.400 -0.206 0.000 3.069 89 K HA -0.205 4.115 4.320 0.000 0.000 0.267 89 K C 0.009 176.541 176.600 -0.113 0.000 1.082 89 K CA 0.696 56.903 56.287 -0.133 0.000 0.782 89 K CB -2.457 29.982 32.500 -0.102 0.000 1.230 89 K HN 0.464 nan 8.250 nan 0.000 0.488 90 I N -1.430 119.066 120.570 -0.124 0.000 2.696 90 I HA 0.073 4.243 4.170 0.000 0.000 0.284 90 I C 1.052 177.132 176.117 -0.063 0.000 1.129 90 I CA 0.315 61.571 61.300 -0.072 0.000 1.410 90 I CB 0.651 38.628 38.000 -0.038 0.000 1.399 90 I HN 0.157 nan 8.210 nan 0.000 0.579 91 E N 3.069 123.220 120.200 -0.082 0.000 2.489 91 E HA 0.163 4.513 4.350 0.000 0.000 0.204 91 E C -0.814 175.526 176.600 -0.432 0.000 1.006 91 E CA 0.000 56.261 56.400 -0.232 0.000 0.936 91 E CB 0.167 29.700 29.700 -0.278 0.000 1.002 91 E HN 0.730 nan 8.360 nan 0.000 0.488 92 H N -0.019 119.123 119.070 0.121 0.000 2.744 92 H HA 0.404 4.960 4.556 -0.000 0.000 0.339 92 H C -0.795 174.675 175.328 0.237 0.000 1.004 92 H CA -0.430 55.773 56.048 0.258 0.000 1.257 92 H CB 1.494 31.470 29.762 0.357 0.000 1.552 92 H HN -0.080 nan 8.280 nan 0.000 0.522 93 I N 4.730 125.469 120.570 0.281 0.000 2.362 93 I HA 0.340 4.510 4.170 0.000 0.000 0.289 93 I C -0.511 175.654 176.117 0.079 0.000 0.994 93 I CA -0.516 60.876 61.300 0.153 0.000 1.158 93 I CB 1.421 39.448 38.000 0.044 0.000 1.315 93 I HN 0.420 nan 8.210 nan 0.000 0.451 94 I N 7.021 127.535 120.570 -0.094 0.000 2.389 94 I HA 0.401 4.571 4.170 0.000 0.000 0.288 94 I C -0.263 175.489 176.117 -0.608 0.000 0.999 94 I CA -0.420 60.572 61.300 -0.514 0.000 1.129 94 I CB 1.760 39.207 38.000 -0.922 0.000 1.288 94 I HN 0.395 nan 8.210 nan 0.000 0.444 95 I N 5.918 126.173 120.570 -0.526 0.000 2.304 95 I HA 0.208 4.378 4.170 0.000 0.000 0.291 95 I C -0.344 175.482 176.117 -0.485 0.000 1.018 95 I CA -0.241 60.812 61.300 -0.412 0.000 1.260 95 I CB 1.158 39.041 38.000 -0.195 0.000 1.390 95 I HN 0.578 nan 8.210 nan 0.000 0.475 96 C N 6.690 125.668 119.300 -0.537 0.000 2.293 96 C HA 0.734 5.194 4.460 0.000 0.000 0.323 96 C C 0.848 175.843 174.990 0.008 0.000 1.240 96 C CA -0.307 58.531 59.018 -0.300 0.000 1.497 96 C CB -0.506 26.958 27.740 -0.460 0.000 2.171 96 C HN 0.936 nan 8.230 nan 0.000 0.465 97 G N 3.517 112.381 108.800 0.107 0.000 2.557 97 G HA2 0.678 4.638 3.960 0.000 0.000 0.292 97 G HA3 0.678 4.638 3.960 0.000 0.000 0.292 97 G C -0.914 174.200 174.900 0.356 0.000 1.237 97 G CA -0.239 44.986 45.100 0.210 0.000 0.978 97 G HN 1.060 nan 8.290 nan 0.000 0.498 98 H N -3.429 115.710 119.070 0.115 0.000 3.042 98 H HA 0.605 5.161 4.556 0.000 0.000 0.346 98 H C -0.098 175.250 175.328 0.034 0.000 1.294 98 H CA -0.598 55.534 56.048 0.140 0.000 1.141 98 H CB 0.872 30.784 29.762 0.250 0.000 1.872 98 H HN 0.688 nan 8.280 nan 0.000 0.541 99 T N -0.218 114.282 114.554 -0.091 0.000 2.813 99 T HA 0.141 4.491 4.350 0.000 0.000 0.297 99 T C 0.273 174.839 174.700 -0.223 0.000 1.036 99 T CA -0.330 61.663 62.100 -0.177 0.000 1.044 99 T CB 0.080 68.882 68.868 -0.110 0.000 0.993 99 T HN 0.831 nan 8.240 nan 0.000 0.535 100 N N -1.323 117.269 118.700 -0.180 0.000 2.705 100 N HA -0.168 4.572 4.740 0.000 0.000 0.255 100 N C -0.203 175.197 175.510 -0.184 0.000 1.008 100 N CA 0.486 53.489 53.050 -0.078 0.000 0.742 100 N CB -2.034 36.474 38.487 0.036 0.000 0.906 100 N HN 0.872 nan 8.380 nan 0.000 0.541 101 C N -0.344 118.683 119.300 -0.454 0.000 2.373 101 C HA 0.512 4.972 4.460 0.000 0.000 0.354 101 C C 2.270 177.150 174.990 -0.184 0.000 1.249 101 C CA 0.009 58.759 59.018 -0.447 0.000 1.784 101 C CB -0.353 27.055 27.740 -0.554 0.000 2.408 101 C HN 0.612 nan 8.230 nan 0.000 0.542 102 G N 4.547 113.367 108.800 0.035 0.000 2.442 102 G HA2 -0.076 3.884 3.960 0.000 0.000 0.219 102 G HA3 -0.076 3.884 3.960 0.000 0.000 0.219 102 G C 1.565 176.513 174.900 0.081 0.000 1.141 102 G CA 1.092 46.258 45.100 0.110 0.000 0.763 102 G HN 1.022 nan 8.290 nan 0.000 0.554 103 G N 1.186 110.025 108.800 0.065 0.000 2.433 103 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 103 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 103 G C 1.664 176.582 174.900 0.031 0.000 1.186 103 G CA 0.934 46.082 45.100 0.081 0.000 0.779 103 G HN 0.293 nan 8.290 nan 0.000 0.543 104 I N 0.870 121.400 120.570 -0.068 0.000 2.163 104 I HA -0.150 4.020 4.170 0.000 0.000 0.243 104 I C 2.349 178.390 176.117 -0.128 0.000 1.085 104 I CA 1.413 62.623 61.300 -0.151 0.000 1.347 104 I CB -1.546 36.281 38.000 -0.287 0.000 1.044 104 I HN 0.310 nan 8.210 nan 0.000 0.408 105 H N 0.411 119.433 119.070 -0.080 0.000 2.353 105 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 105 H C 2.290 177.596 175.328 -0.037 0.000 1.090 105 H CA 1.312 57.314 56.048 -0.076 0.000 1.327 105 H CB 0.097 29.824 29.762 -0.058 0.000 1.383 105 H HN 0.359 nan 8.280 nan 0.000 0.508 106 A N 1.061 123.955 122.820 0.123 0.000 1.902 106 A HA -0.175 4.145 4.320 0.000 0.000 0.217 106 A C 2.536 180.173 177.584 0.088 0.000 1.181 106 A CA 1.495 53.588 52.037 0.094 0.000 0.623 106 A CB -1.020 18.037 19.000 0.095 0.000 0.818 106 A HN 0.490 nan 8.150 nan 0.000 0.443 107 A N -0.559 122.304 122.820 0.071 0.000 1.908 107 A HA -0.140 4.180 4.320 0.000 0.000 0.218 107 A C 2.232 179.868 177.584 0.087 0.000 1.181 107 A CA 1.861 53.943 52.037 0.074 0.000 0.627 107 A CB -0.527 18.495 19.000 0.037 0.000 0.818 107 A HN 0.540 nan 8.150 nan 0.000 0.445 108 M N -0.366 119.228 119.600 -0.009 0.000 2.419 108 M HA 0.073 4.553 4.480 0.000 0.000 0.264 108 M C 1.129 177.512 176.300 0.137 0.000 1.082 108 M CA 0.465 55.722 55.300 -0.072 0.000 1.119 108 M CB -0.389 31.992 32.600 -0.366 0.000 1.398 108 M HN 0.395 nan 8.290 nan 0.000 0.453 109 A N 1.108 123.994 122.820 0.110 0.000 2.409 109 A HA 0.113 4.433 4.320 0.000 0.000 0.262 109 A C -0.425 177.246 177.584 0.144 0.000 1.113 109 A CA -0.269 51.836 52.037 0.114 0.000 0.790 109 A CB 0.060 19.104 19.000 0.074 0.000 1.046 109 A HN 0.152 nan 8.150 nan 0.000 0.496 110 D N 1.490 121.976 120.400 0.142 0.000 2.441 110 D HA 0.399 5.039 4.640 0.000 0.000 0.221 110 D C -0.320 176.033 176.300 0.088 0.000 1.156 110 D CA 0.386 54.461 54.000 0.126 0.000 0.896 110 D CB -0.112 40.761 40.800 0.123 0.000 1.028 110 D HN 0.554 nan 8.370 nan 0.000 0.509 111 K N 2.566 123.015 120.400 0.081 0.000 2.592 111 K HA 0.142 4.462 4.320 0.000 0.000 0.259 111 K C -2.011 174.626 176.600 0.063 0.000 0.937 111 K CA -0.794 55.530 56.287 0.063 0.000 0.874 111 K CB 0.935 33.469 32.500 0.057 0.000 1.339 111 K HN 0.223 nan 8.250 nan 0.000 0.425 112 D N 4.993 125.425 120.400 0.052 0.000 2.380 112 D HA 0.203 4.843 4.640 0.000 0.000 0.230 112 D C 0.279 176.608 176.300 0.047 0.000 1.154 112 D CA -0.572 53.459 54.000 0.051 0.000 0.859 112 D CB 0.819 41.645 40.800 0.043 0.000 1.045 112 D HN 0.531 nan 8.370 nan 0.000 0.495 113 L N 3.171 124.427 121.223 0.054 0.000 2.640 113 L HA 0.403 4.743 4.340 0.000 0.000 0.230 113 L C 1.442 178.340 176.870 0.046 0.000 1.123 113 L CA 0.135 55.005 54.840 0.050 0.000 0.900 113 L CB -0.535 41.559 42.059 0.058 0.000 1.146 113 L HN 0.857 nan 8.230 nan 0.000 0.484 114 G N 0.554 109.383 108.800 0.049 0.000 2.484 114 G HA2 -0.335 3.625 3.960 0.000 0.000 0.225 114 G HA3 -0.335 3.625 3.960 0.000 0.000 0.225 114 G C 0.254 175.189 174.900 0.058 0.000 1.250 114 G CA -0.010 45.117 45.100 0.045 0.000 0.926 114 G HN -0.015 nan 8.290 nan 0.000 0.581 115 L N 0.201 121.456 121.223 0.053 0.000 2.043 115 L HA -0.006 4.334 4.340 0.000 0.000 0.212 115 L C 2.759 179.691 176.870 0.102 0.000 1.075 115 L CA 3.108 57.988 54.840 0.067 0.000 0.752 115 L CB -0.685 41.402 42.059 0.048 0.000 0.891 115 L HN 0.811 nan 8.230 nan 0.000 0.432 116 I N -0.153 120.471 120.570 0.090 0.000 2.335 116 I HA -0.337 3.833 4.170 0.000 0.000 0.251 116 I C 2.183 178.413 176.117 0.189 0.000 1.129 116 I CA 1.518 62.896 61.300 0.130 0.000 1.402 116 I CB -0.718 37.331 38.000 0.081 0.000 1.069 116 I HN 0.432 nan 8.210 nan 0.000 0.424 117 N N 0.320 119.102 118.700 0.137 0.000 2.205 117 N HA -0.201 4.539 4.740 0.000 0.000 0.186 117 N C 1.441 177.033 175.510 0.137 0.000 1.015 117 N CA 1.177 54.306 53.050 0.130 0.000 0.862 117 N CB -0.157 38.388 38.487 0.096 0.000 0.986 117 N HN 0.523 nan 8.380 nan 0.000 0.429 118 N N 0.565 119.353 118.700 0.145 0.000 2.142 118 N HA -0.199 4.541 4.740 0.000 0.000 0.186 118 N C 1.505 177.121 175.510 0.177 0.000 1.023 118 N CA 0.707 53.833 53.050 0.126 0.000 0.852 118 N CB -0.485 38.079 38.487 0.129 0.000 0.998 118 N HN 0.487 nan 8.380 nan 0.000 0.424 119 W N 2.333 123.687 121.300 0.089 0.000 2.338 119 W HA -0.077 4.583 4.660 0.000 0.000 0.304 119 W C 1.442 178.055 176.519 0.156 0.000 1.212 119 W CA 0.806 58.238 57.345 0.145 0.000 1.264 119 W CB -0.162 29.358 29.460 0.100 0.000 1.142 119 W HN 0.021 nan 8.180 nan 0.000 0.512 120 L N 0.544 121.908 121.223 0.235 0.000 2.478 120 L HA -0.148 4.192 4.340 0.000 0.000 0.223 120 L C 2.373 179.272 176.870 0.048 0.000 1.140 120 L CA 0.114 55.032 54.840 0.129 0.000 0.842 120 L CB -0.712 41.449 42.059 0.170 0.000 0.953 120 L HN -0.040 nan 8.230 nan 0.000 0.452 121 L N -0.752 120.471 121.223 -0.001 0.000 2.191 121 L HA -0.217 4.123 4.340 0.000 0.000 0.212 121 L C 2.647 179.439 176.870 -0.130 0.000 1.103 121 L CA 0.847 55.650 54.840 -0.062 0.000 0.769 121 L CB -0.604 41.385 42.059 -0.115 0.000 0.908 121 L HN 0.414 nan 8.230 nan 0.000 0.438 122 H N -0.458 118.558 119.070 -0.090 0.000 2.423 122 H HA -0.082 4.474 4.556 0.000 0.000 0.297 122 H C 2.253 177.536 175.328 -0.075 0.000 1.075 122 H CA 1.154 57.128 56.048 -0.124 0.000 1.342 122 H CB 0.305 29.901 29.762 -0.276 0.000 1.395 122 H HN 0.261 nan 8.280 nan 0.000 0.530 123 I N 0.809 121.402 120.570 0.039 0.000 2.353 123 I HA -0.176 3.994 4.170 0.000 0.000 0.248 123 I C 2.417 178.566 176.117 0.054 0.000 1.119 123 I CA 0.828 62.145 61.300 0.029 0.000 1.417 123 I CB -0.695 37.308 38.000 0.005 0.000 1.078 123 I HN 0.156 nan 8.210 nan 0.000 0.421 124 R N 0.744 121.278 120.500 0.056 0.000 2.096 124 R HA -0.163 4.177 4.340 0.000 0.000 0.235 124 R C 1.815 178.100 176.300 -0.025 0.000 1.127 124 R CA 1.377 57.487 56.100 0.016 0.000 0.968 124 R CB -0.221 30.126 30.300 0.079 0.000 0.861 124 R HN 0.399 nan 8.270 nan 0.000 0.440 125 D N 0.689 121.153 120.400 0.107 0.000 2.144 125 D HA -0.136 4.504 4.640 0.000 0.000 0.199 125 D C 1.895 178.298 176.300 0.171 0.000 0.984 125 D CA 1.110 55.217 54.000 0.178 0.000 0.834 125 D CB -0.117 40.758 40.800 0.126 0.000 0.955 125 D HN 0.247 nan 8.370 nan 0.000 0.465 126 I N -0.006 120.657 120.570 0.154 0.000 2.315 126 I HA -0.212 3.958 4.170 0.000 0.000 0.248 126 I C 2.351 178.635 176.117 0.278 0.000 1.117 126 I CA 0.510 61.944 61.300 0.224 0.000 1.404 126 I CB -0.112 37.993 38.000 0.175 0.000 1.071 126 I HN 0.096 nan 8.210 nan 0.000 0.419 127 W N 1.973 123.206 121.300 -0.112 0.000 2.333 127 W HA -0.245 4.415 4.660 -0.000 0.000 0.316 127 W C 2.136 178.533 176.519 -0.203 0.000 1.215 127 W CA 1.472 58.673 57.345 -0.241 0.000 1.278 127 W CB -0.923 28.238 29.460 -0.499 0.000 1.154 127 W HN 0.085 nan 8.180 nan 0.000 0.486 128 F N 0.995 121.002 119.950 0.095 0.000 2.186 128 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 128 F C 2.490 178.287 175.800 -0.005 0.000 1.090 128 F CA 1.815 59.768 58.000 -0.078 0.000 1.307 128 F CB -1.438 37.488 39.000 -0.123 0.000 1.019 128 F HN -0.118 nan 8.300 nan 0.000 0.489 129 K N -0.228 120.280 120.400 0.181 0.000 2.074 129 K HA -0.182 4.138 4.320 0.000 0.000 0.209 129 K C 0.787 177.311 176.600 -0.128 0.000 1.048 129 K CA 1.655 57.964 56.287 0.036 0.000 0.926 129 K CB -0.224 32.275 32.500 -0.001 0.000 0.713 129 K HN 0.346 nan 8.250 nan 0.000 0.444 130 H N -1.368 117.700 119.070 -0.003 0.000 2.472 130 H HA 0.133 4.689 4.556 -0.000 0.000 0.287 130 H C 1.182 176.182 175.328 -0.547 0.000 1.112 130 H CA 0.209 56.017 56.048 -0.399 0.000 1.021 130 H CB 0.911 30.596 29.762 -0.127 0.000 1.635 130 H HN 0.384 nan 8.280 nan 0.000 0.559 131 G N 1.134 109.791 108.800 -0.239 0.000 2.432 131 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 131 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 131 G C 1.590 176.458 174.900 -0.052 0.000 1.135 131 G CA 0.552 45.636 45.100 -0.026 0.000 0.767 131 G HN 0.552 nan 8.290 nan 0.000 0.550 132 H N 0.210 119.357 119.070 0.129 0.000 2.265 132 H HA -0.070 4.486 4.556 0.000 0.000 0.295 132 H C 2.504 177.894 175.328 0.103 0.000 1.084 132 H CA 1.214 57.319 56.048 0.096 0.000 1.261 132 H CB -0.992 28.811 29.762 0.069 0.000 1.360 132 H HN 0.341 nan 8.280 nan 0.000 0.487 133 L N 0.663 121.920 121.223 0.056 0.000 2.027 133 L HA -0.119 4.221 4.340 0.000 0.000 0.206 133 L C 2.691 179.596 176.870 0.059 0.000 1.074 133 L CA 1.023 55.934 54.840 0.119 0.000 0.745 133 L CB -0.279 41.860 42.059 0.132 0.000 0.898 133 L HN 0.137 nan 8.230 nan 0.000 0.433 134 L N -0.465 120.779 121.223 0.036 0.000 2.201 134 L HA -0.098 4.242 4.340 0.000 0.000 0.212 134 L C 2.531 179.470 176.870 0.116 0.000 1.105 134 L CA 0.982 55.868 54.840 0.077 0.000 0.775 134 L CB -0.927 41.221 42.059 0.148 0.000 0.913 134 L HN 0.392 nan 8.230 nan 0.000 0.440 135 G N -0.374 108.501 108.800 0.124 0.000 2.421 135 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 135 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 135 G C 1.656 176.608 174.900 0.087 0.000 1.143 135 G CA 0.162 45.333 45.100 0.119 0.000 0.784 135 G HN 0.264 nan 8.290 nan 0.000 0.541 136 K N -0.519 119.928 120.400 0.079 0.000 2.280 136 K HA 0.106 4.426 4.320 0.000 0.000 0.202 136 K C 0.688 177.316 176.600 0.047 0.000 1.047 136 K CA 0.051 56.375 56.287 0.062 0.000 0.942 136 K CB -0.113 32.425 32.500 0.064 0.000 0.739 136 K HN 0.266 nan 8.250 nan 0.000 0.457 137 L N 0.309 121.559 121.223 0.044 0.000 2.421 137 L HA 0.104 4.444 4.340 0.000 0.000 0.263 137 L C 0.659 177.546 176.870 0.029 0.000 1.122 137 L CA -0.513 54.343 54.840 0.027 0.000 0.804 137 L CB 1.333 43.398 42.059 0.010 0.000 1.150 137 L HN -0.083 nan 8.230 nan 0.000 0.457 138 S N 0.931 116.641 115.700 0.018 0.000 2.572 138 S HA 0.150 4.620 4.470 0.000 0.000 0.279 138 S C -1.590 173.018 174.600 0.014 0.000 1.341 138 S CA -1.123 57.087 58.200 0.017 0.000 1.043 138 S CB 0.978 64.184 63.200 0.009 0.000 0.887 138 S HN 0.354 nan 8.310 nan 0.000 0.516 139 P HA -0.172 nan 4.420 nan 0.000 0.215 139 P C 1.374 178.672 177.300 -0.004 0.000 1.157 139 P CA 1.206 64.316 63.100 0.017 0.000 0.874 139 P CB -0.067 31.649 31.700 0.026 0.000 0.790 140 E N -0.136 120.062 120.200 -0.004 0.000 2.338 140 E HA -0.174 4.176 4.350 0.000 0.000 0.197 140 E C 1.120 177.712 176.600 -0.014 0.000 1.007 140 E CA 1.165 57.560 56.400 -0.009 0.000 0.849 140 E CB -0.574 29.121 29.700 -0.008 0.000 0.774 140 E HN 0.220 nan 8.360 nan 0.000 0.506 141 K N 0.636 121.024 120.400 -0.020 0.000 2.353 141 K HA 0.204 4.524 4.320 0.000 0.000 0.195 141 K C 1.912 178.478 176.600 -0.058 0.000 1.031 141 K CA -0.059 56.209 56.287 -0.032 0.000 1.079 141 K CB 0.357 32.843 32.500 -0.023 0.000 0.857 141 K HN 0.108 nan 8.250 nan 0.000 0.535 142 R N 0.637 121.094 120.500 -0.071 0.000 2.090 142 R HA 0.019 4.359 4.340 0.000 0.000 0.228 142 R C 2.259 178.436 176.300 -0.205 0.000 1.110 142 R CA 1.187 57.208 56.100 -0.131 0.000 0.973 142 R CB -0.265 29.948 30.300 -0.145 0.000 0.869 142 R HN 0.089 nan 8.270 nan 0.000 0.440 143 A N 1.621 124.336 122.820 -0.175 0.000 1.851 143 A HA -0.226 4.094 4.320 0.000 0.000 0.216 143 A C 1.595 179.042 177.584 -0.229 0.000 1.195 143 A CA 1.958 53.859 52.037 -0.226 0.000 0.622 143 A CB -0.572 18.350 19.000 -0.129 0.000 0.831 143 A HN 0.144 nan 8.150 nan 0.000 0.444 144 D N -1.118 119.185 120.400 -0.161 0.000 2.123 144 D HA -0.161 4.479 4.640 0.000 0.000 0.196 144 D C 1.847 178.069 176.300 -0.130 0.000 0.992 144 D CA 1.773 55.688 54.000 -0.141 0.000 0.833 144 D CB -0.355 40.389 40.800 -0.093 0.000 0.954 144 D HN 0.376 nan 8.370 nan 0.000 0.455 145 M N 0.347 119.874 119.600 -0.123 0.000 2.065 145 M HA -0.120 4.360 4.480 0.000 0.000 0.259 145 M C 1.871 178.077 176.300 -0.157 0.000 1.069 145 M CA 1.150 56.378 55.300 -0.120 0.000 1.110 145 M CB -0.693 31.846 32.600 -0.102 0.000 1.328 145 M HN 0.081 nan 8.290 nan 0.000 0.405 146 L N -0.165 120.934 121.223 -0.207 0.000 2.079 146 L HA -0.174 4.166 4.340 0.000 0.000 0.210 146 L C 2.001 178.758 176.870 -0.188 0.000 1.081 146 L CA 2.345 57.044 54.840 -0.236 0.000 0.752 146 L CB -1.335 40.509 42.059 -0.358 0.000 0.896 146 L HN 0.463 nan 8.230 nan 0.000 0.433 147 T N -0.532 113.911 114.554 -0.185 0.000 2.720 147 T HA -0.210 4.140 4.350 0.000 0.000 0.268 147 T C 1.859 176.505 174.700 -0.090 0.000 1.037 147 T CA 1.892 63.905 62.100 -0.146 0.000 1.144 147 T CB -0.160 68.606 68.868 -0.171 0.000 0.864 147 T HN 0.402 nan 8.240 nan 0.000 0.444 148 K N 0.543 120.890 120.400 -0.088 0.000 2.062 148 K HA 0.123 4.443 4.320 0.000 0.000 0.205 148 K C 2.263 178.821 176.600 -0.069 0.000 1.051 148 K CA 0.956 57.210 56.287 -0.055 0.000 0.941 148 K CB -0.269 32.197 32.500 -0.055 0.000 0.719 148 K HN 0.292 nan 8.250 nan 0.000 0.440 149 I N 1.675 122.169 120.570 -0.127 0.000 2.226 149 I HA -0.298 3.872 4.170 0.000 0.000 0.245 149 I C 2.267 178.331 176.117 -0.089 0.000 1.100 149 I CA 1.059 62.249 61.300 -0.183 0.000 1.374 149 I CB -0.368 37.422 38.000 -0.350 0.000 1.057 149 I HN 0.221 nan 8.210 nan 0.000 0.413 150 N N 0.874 119.533 118.700 -0.068 0.000 2.061 150 N HA -0.175 4.565 4.740 0.000 0.000 0.193 150 N C 1.757 177.275 175.510 0.012 0.000 1.030 150 N CA 1.597 54.635 53.050 -0.020 0.000 0.856 150 N CB -0.230 38.234 38.487 -0.038 0.000 1.023 150 N HN 0.085 nan 8.380 nan 0.000 0.424 151 V N 0.750 120.669 119.914 0.008 0.000 2.255 151 V HA -0.248 3.872 4.120 0.000 0.000 0.247 151 V C 2.432 178.562 176.094 0.059 0.000 1.051 151 V CA 1.997 64.313 62.300 0.026 0.000 1.018 151 V CB -1.317 30.527 31.823 0.035 0.000 0.641 151 V HN 0.519 nan 8.190 nan 0.000 0.445 152 A N -0.428 122.435 122.820 0.072 0.000 1.892 152 A HA -0.269 4.051 4.320 0.000 0.000 0.218 152 A C 2.176 179.916 177.584 0.260 0.000 1.188 152 A CA 2.044 54.166 52.037 0.142 0.000 0.631 152 A CB -0.500 18.545 19.000 0.076 0.000 0.822 152 A HN 0.576 nan 8.150 nan 0.000 0.447 153 E N -0.515 119.825 120.200 0.234 0.000 2.150 153 E HA -0.149 4.201 4.350 0.000 0.000 0.193 153 E C 2.159 178.866 176.600 0.179 0.000 0.985 153 E CA 0.958 57.529 56.400 0.284 0.000 0.814 153 E CB -0.257 29.589 29.700 0.242 0.000 0.752 153 E HN 0.620 nan 8.360 nan 0.000 0.466 154 Q N 0.247 120.105 119.800 0.097 0.000 2.137 154 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 154 Q C 2.470 178.493 176.000 0.038 0.000 0.960 154 Q CA 0.502 56.323 55.803 0.031 0.000 0.847 154 Q CB -0.462 28.274 28.738 -0.003 0.000 0.915 154 Q HN 0.156 nan 8.270 nan 0.000 0.448 155 V N 0.580 120.538 119.914 0.075 0.000 2.343 155 V HA -0.264 3.856 4.120 0.000 0.000 0.247 155 V C 2.085 178.262 176.094 0.139 0.000 1.051 155 V CA 1.740 64.089 62.300 0.082 0.000 1.036 155 V CB -0.768 31.115 31.823 0.101 0.000 0.654 155 V HN 0.235 nan 8.190 nan 0.000 0.451 156 Y N 2.073 122.382 120.300 0.015 0.000 2.128 156 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 156 Y C 2.553 178.417 175.900 -0.060 0.000 1.154 156 Y CA 1.816 59.863 58.100 -0.087 0.000 1.149 156 Y CB -0.644 37.603 38.460 -0.355 0.000 0.976 156 Y HN 0.313 nan 8.280 nan 0.000 0.505 157 N N 0.246 118.934 118.700 -0.021 0.000 2.061 157 N HA -0.204 4.536 4.740 0.000 0.000 0.193 157 N C 1.918 177.383 175.510 -0.075 0.000 1.030 157 N CA 1.540 54.563 53.050 -0.045 0.000 0.856 157 N CB -0.952 37.520 38.487 -0.025 0.000 1.023 157 N HN 0.398 nan 8.380 nan 0.000 0.424 158 L N 0.887 122.073 121.223 -0.062 0.000 2.042 158 L HA -0.008 4.332 4.340 0.000 0.000 0.210 158 L C 1.990 178.773 176.870 -0.146 0.000 1.076 158 L CA 1.841 56.625 54.840 -0.094 0.000 0.749 158 L CB -1.121 40.895 42.059 -0.072 0.000 0.893 158 L HN 0.195 nan 8.230 nan 0.000 0.432 159 G N -1.321 107.424 108.800 -0.091 0.000 2.598 159 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 159 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 159 G C 1.563 176.399 174.900 -0.107 0.000 1.131 159 G CA 0.381 45.444 45.100 -0.062 0.000 0.785 159 G HN 0.431 nan 8.290 nan 0.000 0.539 160 R N 0.385 120.767 120.500 -0.197 0.000 2.334 160 R HA 0.129 4.469 4.340 0.000 0.000 0.216 160 R C 0.925 177.107 176.300 -0.197 0.000 0.905 160 R CA 0.324 56.288 56.100 -0.228 0.000 1.064 160 R CB 0.167 30.244 30.300 -0.372 0.000 1.046 160 R HN 0.327 nan 8.270 nan 0.000 0.508 161 T N -1.131 113.310 114.554 -0.188 0.000 2.926 161 T HA -0.026 4.324 4.350 0.000 0.000 0.307 161 T C 1.559 176.153 174.700 -0.178 0.000 1.059 161 T CA -0.028 61.967 62.100 -0.174 0.000 1.122 161 T CB 1.604 70.369 68.868 -0.172 0.000 0.972 161 T HN 0.166 nan 8.240 nan 0.000 0.545 162 S N 2.656 118.267 115.700 -0.150 0.000 2.400 162 S HA -0.136 4.334 4.470 0.000 0.000 0.232 162 S C 1.861 176.375 174.600 -0.144 0.000 1.025 162 S CA 0.934 59.057 58.200 -0.128 0.000 0.993 162 S CB -0.897 62.239 63.200 -0.107 0.000 0.808 162 S HN 0.734 nan 8.310 nan 0.000 0.478 163 I N 1.250 121.719 120.570 -0.167 0.000 2.163 163 I HA -0.121 4.049 4.170 0.000 0.000 0.240 163 I C 2.523 178.488 176.117 -0.253 0.000 1.081 163 I CA 1.136 62.330 61.300 -0.177 0.000 1.353 163 I CB -0.528 37.373 38.000 -0.165 0.000 1.054 163 I HN 0.195 nan 8.210 nan 0.000 0.407 164 V N 0.796 120.497 119.914 -0.356 0.000 2.343 164 V HA -0.267 3.853 4.120 0.000 0.000 0.247 164 V C 2.414 178.083 176.094 -0.708 0.000 1.051 164 V CA 1.774 63.688 62.300 -0.644 0.000 1.036 164 V CB -0.733 30.612 31.823 -0.796 0.000 0.654 164 V HN 0.365 nan 8.190 nan 0.000 0.451 165 K N 0.087 120.257 120.400 -0.383 0.000 2.063 165 K HA -0.147 4.173 4.320 0.000 0.000 0.208 165 K C 2.418 179.005 176.600 -0.022 0.000 1.048 165 K CA 1.775 58.006 56.287 -0.092 0.000 0.928 165 K CB -0.294 32.192 32.500 -0.023 0.000 0.713 165 K HN 0.391 nan 8.250 nan 0.000 0.442 166 S N 0.782 116.431 115.700 -0.086 0.000 2.368 166 S HA -0.107 4.363 4.470 0.000 0.000 0.224 166 S C 2.105 176.683 174.600 -0.037 0.000 1.029 166 S CA 1.041 59.214 58.200 -0.044 0.000 0.988 166 S CB -0.181 62.983 63.200 -0.061 0.000 0.838 166 S HN 0.423 nan 8.310 nan 0.000 0.462 167 A N 1.618 124.370 122.820 -0.113 0.000 1.873 167 A HA -0.165 4.155 4.320 0.000 0.000 0.218 167 A C 1.892 179.501 177.584 0.042 0.000 1.193 167 A CA 1.547 53.527 52.037 -0.095 0.000 0.629 167 A CB -0.998 17.870 19.000 -0.220 0.000 0.826 167 A HN 0.618 nan 8.150 nan 0.000 0.447 168 W N -0.243 121.035 121.300 -0.038 0.000 2.355 168 W HA -0.109 4.551 4.660 0.000 0.000 0.309 168 W C 2.333 178.835 176.519 -0.028 0.000 1.206 168 W CA 1.098 58.423 57.345 -0.034 0.000 1.284 168 W CB -1.147 28.293 29.460 -0.033 0.000 1.145 168 W HN 0.625 nan 8.180 nan 0.000 0.502 169 E N 0.630 120.957 120.200 0.211 0.000 2.110 169 E HA -0.223 4.127 4.350 0.000 0.000 0.193 169 E C 2.061 178.703 176.600 0.070 0.000 0.988 169 E CA 1.643 58.110 56.400 0.111 0.000 0.804 169 E CB -0.114 29.630 29.700 0.074 0.000 0.745 169 E HN 0.285 nan 8.360 nan 0.000 0.458 170 R N -0.841 119.695 120.500 0.060 0.000 2.319 170 R HA 0.128 4.468 4.340 0.000 0.000 0.204 170 R C 1.031 177.355 176.300 0.040 0.000 0.954 170 R CA 0.713 56.835 56.100 0.035 0.000 1.066 170 R CB 0.041 30.351 30.300 0.016 0.000 0.991 170 R HN 0.149 nan 8.270 nan 0.000 0.486 171 G N 0.889 109.728 108.800 0.065 0.000 2.137 171 G HA2 -0.357 3.603 3.960 0.000 0.000 0.237 171 G HA3 -0.357 3.603 3.960 0.000 0.000 0.237 171 G C -0.285 174.651 174.900 0.060 0.000 1.002 171 G CA 0.337 45.470 45.100 0.056 0.000 0.702 171 G HN 0.577 nan 8.290 nan 0.000 0.515 172 Q N 0.080 119.926 119.800 0.078 0.000 2.293 172 Q HA 0.487 4.827 4.340 0.000 0.000 0.251 172 Q C 0.412 176.472 176.000 0.100 0.000 0.930 172 Q CA -0.588 55.249 55.803 0.057 0.000 0.893 172 Q CB 0.506 29.255 28.738 0.018 0.000 1.215 172 Q HN 0.302 nan 8.270 nan 0.000 0.425 173 K N 3.955 124.387 120.400 0.054 0.000 2.316 173 K HA 0.288 4.608 4.320 0.000 0.000 0.289 173 K C -1.553 175.067 176.600 0.034 0.000 1.070 173 K CA -0.353 55.965 56.287 0.053 0.000 0.928 173 K CB 0.338 32.844 32.500 0.011 0.000 1.039 173 K HN 0.451 nan 8.250 nan 0.000 0.480 174 L N 3.576 124.876 121.223 0.128 0.000 2.562 174 L HA 0.331 4.671 4.340 0.000 0.000 0.266 174 L C -1.428 175.572 176.870 0.218 0.000 0.949 174 L CA -0.055 54.846 54.840 0.101 0.000 0.879 174 L CB 1.949 44.035 42.059 0.045 0.000 1.278 174 L HN 0.650 nan 8.230 nan 0.000 0.404 175 S N 5.180 120.915 115.700 0.057 0.000 2.513 175 S HA 0.867 5.337 4.470 0.000 0.000 0.299 175 S C -0.865 173.697 174.600 -0.062 0.000 1.087 175 S CA -0.818 57.415 58.200 0.056 0.000 1.012 175 S CB 1.467 64.717 63.200 0.083 0.000 1.044 175 S HN 0.607 nan 8.310 nan 0.000 0.485 176 L N 4.049 125.184 121.223 -0.146 0.000 2.317 176 L HA 0.621 4.961 4.340 0.000 0.000 0.281 176 L C -0.106 176.526 176.870 -0.397 0.000 1.024 176 L CA -0.759 53.989 54.840 -0.152 0.000 0.810 176 L CB 1.158 43.228 42.059 0.019 0.000 1.240 176 L HN 0.728 nan 8.230 nan 0.000 0.427 177 H N 1.473 120.504 119.070 -0.065 0.000 2.821 177 H HA 0.576 5.132 4.556 0.000 0.000 0.373 177 H C -0.493 174.598 175.328 -0.395 0.000 1.165 177 H CA -0.862 55.073 56.048 -0.188 0.000 1.154 177 H CB 2.669 32.217 29.762 -0.357 0.000 1.765 177 H HN 0.737 nan 8.280 nan 0.000 0.549 178 G N 1.835 110.536 108.800 -0.166 0.000 2.782 178 G HA2 0.371 4.331 3.960 0.000 0.000 0.280 178 G HA3 0.371 4.331 3.960 0.000 0.000 0.280 178 G C -1.540 173.442 174.900 0.136 0.000 1.526 178 G CA -0.456 44.579 45.100 -0.108 0.000 1.083 178 G HN 0.299 nan 8.290 nan 0.000 0.552 179 W N 1.289 122.581 121.300 -0.014 0.000 2.820 179 W HA 0.721 5.381 4.660 -0.000 0.000 0.350 179 W C -0.756 175.785 176.519 0.036 0.000 1.116 179 W CA -1.377 55.978 57.345 0.016 0.000 1.146 179 W CB 1.941 31.410 29.460 0.015 0.000 1.433 179 W HN 0.261 nan 8.180 nan 0.000 0.561 180 V N 2.534 122.646 119.914 0.330 0.000 2.483 180 V HA 0.240 4.360 4.120 0.000 0.000 0.297 180 V C -0.934 175.346 176.094 0.310 0.000 1.027 180 V CA -0.892 61.561 62.300 0.255 0.000 0.855 180 V CB 1.543 33.449 31.823 0.137 0.000 0.995 180 V HN 0.311 nan 8.190 nan 0.000 0.424 181 F N 4.638 124.723 119.950 0.225 0.000 2.424 181 F HA 0.503 5.030 4.527 0.000 0.000 0.356 181 F C 0.159 176.055 175.800 0.160 0.000 1.110 181 F CA -0.476 57.651 58.000 0.211 0.000 1.161 181 F CB 0.794 39.946 39.000 0.252 0.000 1.115 181 F HN 0.517 nan 8.300 nan 0.000 0.507 182 D N 5.685 125.762 120.400 -0.539 0.000 2.317 182 D HA 0.147 4.787 4.640 0.000 0.000 0.234 182 D C 1.231 176.985 176.300 -0.910 0.000 1.112 182 D CA -0.241 53.452 54.000 -0.511 0.000 0.840 182 D CB 1.599 42.271 40.800 -0.214 0.000 1.078 182 D HN 0.456 nan 8.370 nan 0.000 0.486 183 V N 2.533 122.048 119.914 -0.666 0.000 2.469 183 V HA -0.203 3.917 4.120 0.000 0.000 0.251 183 V C 1.698 177.630 176.094 -0.271 0.000 1.064 183 V CA 1.205 63.245 62.300 -0.434 0.000 1.066 183 V CB -0.557 31.196 31.823 -0.117 0.000 0.667 183 V HN 0.493 nan 8.190 nan 0.000 0.461 184 N N 1.289 119.856 118.700 -0.222 0.000 2.142 184 N HA -0.135 4.605 4.740 0.000 0.000 0.186 184 N C 1.390 176.794 175.510 -0.176 0.000 1.023 184 N CA 1.916 54.878 53.050 -0.146 0.000 0.852 184 N CB -0.215 38.214 38.487 -0.097 0.000 0.998 184 N HN 0.665 nan 8.380 nan 0.000 0.424 185 D N -0.805 119.451 120.400 -0.241 0.000 2.355 185 D HA 0.101 4.741 4.640 0.000 0.000 0.206 185 D C 1.369 177.273 176.300 -0.661 0.000 1.010 185 D CA 0.590 54.369 54.000 -0.369 0.000 0.875 185 D CB 0.283 40.981 40.800 -0.170 0.000 0.966 185 D HN 0.296 nan 8.370 nan 0.000 0.512 186 G N 0.863 109.381 108.800 -0.469 0.000 2.159 186 G HA2 -0.263 3.697 3.960 0.000 0.000 0.256 186 G HA3 -0.263 3.697 3.960 0.000 0.000 0.256 186 G C 0.002 174.859 174.900 -0.073 0.000 0.977 186 G CA -0.235 44.725 45.100 -0.233 0.000 0.652 186 G HN 0.319 nan 8.290 nan 0.000 0.531 187 F N 0.391 120.361 119.950 0.033 0.000 2.404 187 F HA 0.623 5.150 4.527 0.000 0.000 0.339 187 F C 1.178 177.052 175.800 0.124 0.000 1.105 187 F CA -1.286 56.757 58.000 0.070 0.000 1.087 187 F CB 1.094 40.089 39.000 -0.008 0.000 1.143 187 F HN -0.108 nan 8.300 nan 0.000 0.491 188 L N 3.624 125.068 121.223 0.370 0.000 2.426 188 L HA 0.322 4.662 4.340 0.000 0.000 0.271 188 L C -0.456 176.449 176.870 0.060 0.000 1.169 188 L CA -0.401 54.579 54.840 0.234 0.000 0.836 188 L CB 0.653 42.751 42.059 0.065 0.000 1.112 188 L HN 0.329 nan 8.230 nan 0.000 0.465 189 V N 1.705 121.656 119.914 0.062 0.000 2.483 189 V HA 0.178 4.298 4.120 0.000 0.000 0.297 189 V C -0.409 175.696 176.094 0.018 0.000 1.027 189 V CA -0.789 61.510 62.300 -0.001 0.000 0.855 189 V CB 1.862 33.705 31.823 0.034 0.000 0.995 189 V HN 0.639 nan 8.190 nan 0.000 0.424 190 D N 3.565 123.931 120.400 -0.057 0.000 2.390 190 D HA 0.137 4.777 4.640 0.000 0.000 0.249 190 D C 0.875 177.257 176.300 0.138 0.000 1.144 190 D CA 0.102 54.154 54.000 0.087 0.000 0.880 190 D CB 1.452 42.277 40.800 0.041 0.000 1.182 190 D HN 0.423 nan 8.370 nan 0.000 0.451 191 Q N 2.598 122.525 119.800 0.211 0.000 2.424 191 Q HA 0.168 4.508 4.340 0.000 0.000 0.204 191 Q C 1.398 177.457 176.000 0.099 0.000 0.933 191 Q CA 0.787 56.665 55.803 0.124 0.000 0.929 191 Q CB 0.700 29.508 28.738 0.116 0.000 1.037 191 Q HN 0.837 nan 8.270 nan 0.000 0.511 192 G N -0.039 108.844 108.800 0.139 0.000 2.195 192 G HA2 -0.230 3.730 3.960 0.000 0.000 0.224 192 G HA3 -0.230 3.730 3.960 0.000 0.000 0.224 192 G C 0.101 175.064 174.900 0.105 0.000 0.990 192 G CA 0.136 45.298 45.100 0.104 0.000 0.639 192 G HN 0.191 nan 8.290 nan 0.000 0.514 193 V N 2.448 122.437 119.914 0.126 0.000 2.389 193 V HA 0.727 4.847 4.120 0.000 0.000 0.264 193 V C 0.407 176.582 176.094 0.135 0.000 1.049 193 V CA 0.072 62.453 62.300 0.135 0.000 0.932 193 V CB 1.393 33.319 31.823 0.170 0.000 1.011 193 V HN 0.396 nan 8.190 nan 0.000 0.475 194 M N 4.990 124.657 119.600 0.112 0.000 2.224 194 M HA 0.718 5.198 4.480 0.000 0.000 0.281 194 M C -0.949 175.376 176.300 0.042 0.000 1.025 194 M CA -0.366 54.973 55.300 0.065 0.000 0.954 194 M CB 1.858 34.532 32.600 0.124 0.000 1.639 194 M HN 0.678 nan 8.290 nan 0.000 0.461 195 A N 2.950 125.789 122.820 0.031 0.000 2.371 195 A HA 0.764 5.084 4.320 0.000 0.000 0.311 195 A C 0.341 177.955 177.584 0.050 0.000 1.068 195 A CA -0.294 51.773 52.037 0.050 0.000 0.744 195 A CB 0.871 19.995 19.000 0.207 0.000 1.239 195 A HN 0.861 nan 8.150 nan 0.000 0.435 196 T N -1.982 112.467 114.554 -0.175 0.000 3.091 196 T HA 0.500 4.850 4.350 0.000 0.000 0.277 196 T C 0.273 174.389 174.700 -0.975 0.000 0.996 196 T CA 0.552 62.510 62.100 -0.236 0.000 0.897 196 T CB -0.787 68.000 68.868 -0.134 0.000 1.109 196 T HN 1.847 nan 8.240 nan 0.000 0.534 197 S N -0.425 114.323 115.700 -1.586 0.000 2.627 197 S HA 0.563 5.033 4.470 0.000 0.000 0.268 197 S C 0.205 173.969 174.600 -1.394 0.000 1.130 197 S CA -0.906 56.203 58.200 -1.820 0.000 0.819 197 S CB 1.894 64.639 63.200 -0.760 0.000 1.100 197 S HN 0.027 nan 8.310 nan 0.000 0.465 198 R N 1.004 121.081 120.500 -0.705 0.000 2.096 198 R HA 0.037 4.377 4.340 0.000 0.000 0.235 198 R C 1.535 177.773 176.300 -0.103 0.000 1.127 198 R CA 2.336 58.352 56.100 -0.141 0.000 0.968 198 R CB -1.158 29.184 30.300 0.070 0.000 0.861 198 R HN 0.827 nan 8.270 nan 0.000 0.440 199 E N -0.867 119.245 120.200 -0.148 0.000 2.047 199 E HA -0.115 4.235 4.350 0.000 0.000 0.191 199 E C 1.844 178.407 176.600 -0.062 0.000 0.987 199 E CA 1.997 58.353 56.400 -0.074 0.000 0.799 199 E CB -0.510 29.143 29.700 -0.079 0.000 0.752 199 E HN 0.592 nan 8.360 nan 0.000 0.449 200 T N -0.150 114.327 114.554 -0.128 0.000 2.915 200 T HA -0.108 4.242 4.350 0.000 0.000 0.269 200 T C 1.856 176.548 174.700 -0.014 0.000 1.071 200 T CA 0.780 62.830 62.100 -0.083 0.000 1.132 200 T CB -0.260 68.530 68.868 -0.129 0.000 0.878 200 T HN 0.054 nan 8.240 nan 0.000 0.479 201 L N 1.279 122.497 121.223 -0.009 0.000 1.994 201 L HA -0.025 4.315 4.340 0.000 0.000 0.208 201 L C 2.608 179.609 176.870 0.218 0.000 1.071 201 L CA 1.879 56.812 54.840 0.154 0.000 0.745 201 L CB -0.797 41.409 42.059 0.245 0.000 0.892 201 L HN 0.059 nan 8.230 nan 0.000 0.431 202 E N 0.013 120.324 120.200 0.184 0.000 2.038 202 E HA -0.222 4.128 4.350 0.000 0.000 0.195 202 E C 2.316 179.004 176.600 0.147 0.000 1.000 202 E CA 2.021 58.540 56.400 0.198 0.000 0.803 202 E CB -0.397 29.387 29.700 0.141 0.000 0.750 202 E HN 0.605 nan 8.360 nan 0.000 0.448 203 I N 1.087 121.709 120.570 0.087 0.000 2.179 203 I HA -0.276 3.894 4.170 0.000 0.000 0.242 203 I C 2.504 178.651 176.117 0.050 0.000 1.088 203 I CA 1.506 62.836 61.300 0.051 0.000 1.357 203 I CB -0.421 37.594 38.000 0.024 0.000 1.051 203 I HN 0.078 nan 8.210 nan 0.000 0.409 204 S N 0.206 115.948 115.700 0.069 0.000 2.402 204 S HA -0.250 4.220 4.470 0.000 0.000 0.229 204 S C 2.079 176.717 174.600 0.064 0.000 1.021 204 S CA 0.847 59.085 58.200 0.063 0.000 0.974 204 S CB -0.940 62.306 63.200 0.077 0.000 0.800 204 S HN 0.539 nan 8.310 nan 0.000 0.484 205 Y N 2.715 122.999 120.300 -0.027 0.000 2.163 205 Y HA 0.011 4.561 4.550 0.000 0.000 0.288 205 Y C 2.552 178.381 175.900 -0.117 0.000 1.136 205 Y CA 1.482 59.517 58.100 -0.108 0.000 1.147 205 Y CB -0.361 37.918 38.460 -0.301 0.000 0.987 205 Y HN 0.079 nan 8.280 nan 0.000 0.509 206 R N 0.080 120.487 120.500 -0.155 0.000 2.091 206 R HA -0.179 4.161 4.340 0.000 0.000 0.238 206 R C 1.870 178.062 176.300 -0.181 0.000 1.136 206 R CA 1.583 57.565 56.100 -0.196 0.000 0.959 206 R CB -0.396 29.890 30.300 -0.024 0.000 0.856 206 R HN 0.402 nan 8.270 nan 0.000 0.437 207 N N 0.513 119.151 118.700 -0.102 0.000 2.244 207 N HA -0.100 4.640 4.740 0.000 0.000 0.183 207 N C 1.562 177.017 175.510 -0.091 0.000 1.016 207 N CA 1.329 54.337 53.050 -0.071 0.000 0.866 207 N CB -0.299 38.170 38.487 -0.029 0.000 0.980 207 N HN 0.215 nan 8.380 nan 0.000 0.430 208 A N 1.358 124.104 122.820 -0.124 0.000 1.877 208 A HA -0.081 4.239 4.320 0.000 0.000 0.216 208 A C 2.035 179.524 177.584 -0.158 0.000 1.186 208 A CA 0.947 52.915 52.037 -0.116 0.000 0.620 208 A CB -0.446 18.494 19.000 -0.101 0.000 0.822 208 A HN 0.087 nan 8.150 nan 0.000 0.443 209 I N 0.188 120.593 120.570 -0.275 0.000 2.226 209 I HA -0.228 3.942 4.170 0.000 0.000 0.245 209 I C 2.944 178.999 176.117 -0.103 0.000 1.100 209 I CA 1.343 62.512 61.300 -0.218 0.000 1.374 209 I CB -1.718 36.099 38.000 -0.307 0.000 1.057 209 I HN 0.359 nan 8.210 nan 0.000 0.413 210 A N 0.734 123.493 122.820 -0.102 0.000 1.908 210 A HA -0.222 4.098 4.320 0.000 0.000 0.218 210 A C 2.524 180.086 177.584 -0.037 0.000 1.181 210 A CA 1.536 53.542 52.037 -0.052 0.000 0.627 210 A CB -0.592 18.377 19.000 -0.050 0.000 0.818 210 A HN 0.320 nan 8.150 nan 0.000 0.445 211 R N -0.849 119.624 120.500 -0.045 0.000 2.073 211 R HA -0.035 4.305 4.340 0.000 0.000 0.234 211 R C 1.899 178.182 176.300 -0.028 0.000 1.134 211 R CA 1.230 57.311 56.100 -0.031 0.000 0.952 211 R CB -0.380 29.903 30.300 -0.029 0.000 0.850 211 R HN 0.380 nan 8.270 nan 0.000 0.433 212 L N 0.668 121.867 121.223 -0.040 0.000 2.265 212 L HA -0.093 4.247 4.340 0.000 0.000 0.215 212 L C 1.933 178.793 176.870 -0.018 0.000 1.117 212 L CA 1.510 56.327 54.840 -0.038 0.000 0.782 212 L CB -0.857 41.162 42.059 -0.067 0.000 0.914 212 L HN 0.156 nan 8.230 nan 0.000 0.441 213 S N -0.366 115.332 115.700 -0.003 0.000 2.481 213 S HA 0.051 4.521 4.470 0.000 0.000 0.231 213 S C 1.014 175.625 174.600 0.018 0.000 0.996 213 S CA 0.126 58.342 58.200 0.027 0.000 0.942 213 S CB 0.027 63.253 63.200 0.043 0.000 0.768 213 S HN 0.141 nan 8.310 nan 0.000 0.520 214 I N 3.256 123.828 120.570 0.003 0.000 2.389 214 I HA 0.157 4.327 4.170 0.000 0.000 0.295 214 I C -0.125 175.993 176.117 0.002 0.000 1.117 214 I CA -0.068 61.233 61.300 0.002 0.000 1.317 214 I CB -0.706 37.292 38.000 -0.004 0.000 1.431 214 I HN 0.135 nan 8.210 nan 0.000 0.521 215 L N 6.276 127.504 121.223 0.007 0.000 2.281 215 L HA 0.221 4.561 4.340 0.000 0.000 0.285 215 L C 0.133 177.005 176.870 0.003 0.000 1.074 215 L CA -0.639 54.204 54.840 0.006 0.000 0.817 215 L CB 0.645 42.712 42.059 0.014 0.000 1.168 215 L HN 0.469 nan 8.230 nan 0.000 0.434 216 D N 1.965 122.364 120.400 -0.001 0.000 2.414 216 D HA -0.056 4.584 4.640 0.000 0.000 0.242 216 D C 1.055 177.355 176.300 -0.000 0.000 1.129 216 D CA -0.118 53.880 54.000 -0.002 0.000 0.885 216 D CB 0.967 41.764 40.800 -0.006 0.000 1.198 216 D HN 0.483 nan 8.370 nan 0.000 0.437 217 E N 1.368 121.568 120.200 0.000 0.000 2.130 217 E HA -0.303 4.047 4.350 0.000 0.000 0.196 217 E C 0.879 177.480 176.600 0.002 0.000 0.998 217 E CA 1.180 57.582 56.400 0.002 0.000 0.806 217 E CB 0.172 29.873 29.700 0.001 0.000 0.738 217 E HN 0.392 nan 8.360 nan 0.000 0.459 218 E N 0.622 120.821 120.200 -0.001 0.000 2.339 218 E HA -0.169 4.181 4.350 0.000 0.000 0.201 218 E C -0.316 176.284 176.600 -0.001 0.000 1.015 218 E CA 1.099 57.498 56.400 -0.002 0.000 0.841 218 E CB -0.253 29.444 29.700 -0.005 0.000 0.754 218 E HN 0.363 nan 8.360 nan 0.000 0.508 219 N N 0.349 119.049 118.700 0.001 0.000 2.569 219 N HA 0.290 5.030 4.740 0.000 0.000 0.254 219 N C -0.382 175.133 175.510 0.009 0.000 1.004 219 N CA -0.660 52.392 53.050 0.003 0.000 0.904 219 N CB 0.782 39.269 38.487 -0.000 0.000 1.165 219 N HN -0.058 nan 8.380 nan 0.000 0.513 220 I N 0.000 120.576 120.570 0.011 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.309 61.300 0.015 0.000 1.566 220 I CB 0.000 38.009 38.000 0.015 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494