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 3e2w_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXXTPHYLWI 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 RLSI 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 D N 0.886 121.299 120.400 0.023 0.000 2.192 2 D HA -0.233 4.407 4.640 -0.000 0.000 0.189 2 D C 1.063 177.374 176.300 0.019 0.000 1.007 2 D CA 2.254 56.267 54.000 0.021 0.000 0.859 2 D CB -0.132 40.675 40.800 0.013 0.000 0.936 2 D HN 0.381 nan 8.370 nan 0.000 0.447 3 K N -0.197 120.207 120.400 0.006 0.000 2.097 3 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 3 K C 2.068 178.652 176.600 -0.026 0.000 1.050 3 K CA 0.564 56.844 56.287 -0.012 0.000 0.938 3 K CB 0.023 32.510 32.500 -0.021 0.000 0.718 3 K HN 0.182 nan 8.250 nan 0.000 0.442 4 I N 2.159 122.723 120.570 -0.010 0.000 2.252 4 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 4 I C 2.231 178.374 176.117 0.043 0.000 1.102 4 I CA 1.614 62.898 61.300 -0.027 0.000 1.385 4 I CB -0.829 37.191 38.000 0.033 0.000 1.064 4 I HN 0.246 nan 8.210 nan 0.000 0.414 5 K N 0.507 120.984 120.400 0.128 0.000 2.365 5 K HA -0.137 4.183 4.320 -0.000 0.000 0.197 5 K C 1.985 178.667 176.600 0.136 0.000 1.042 5 K CA 0.577 56.991 56.287 0.212 0.000 0.987 5 K CB -0.182 32.409 32.500 0.152 0.000 0.779 5 K HN 0.050 nan 8.250 nan 0.000 0.484 6 Q N 1.573 121.410 119.800 0.063 0.000 2.119 6 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 6 Q C 1.956 177.968 176.000 0.021 0.000 0.972 6 Q CA 1.199 57.027 55.803 0.041 0.000 0.847 6 Q CB -0.201 28.546 28.738 0.015 0.000 0.903 6 Q HN 0.478 nan 8.270 nan 0.000 0.433 7 L N -0.758 120.438 121.223 -0.045 0.000 2.012 7 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 7 L C 1.729 178.536 176.870 -0.104 0.000 1.073 7 L CA 1.335 56.092 54.840 -0.137 0.000 0.748 7 L CB -0.255 41.640 42.059 -0.274 0.000 0.891 7 L HN 0.264 nan 8.230 nan 0.000 0.431 8 F N -0.316 119.647 119.950 0.021 0.000 2.186 8 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 8 F C 2.520 178.369 175.800 0.081 0.000 1.090 8 F CA 1.142 59.167 58.000 0.042 0.000 1.307 8 F CB -0.993 38.018 39.000 0.018 0.000 1.019 8 F HN 0.138 nan 8.300 nan 0.000 0.489 9 A N 0.007 122.973 122.820 0.244 0.000 1.930 9 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 9 A C 2.059 179.769 177.584 0.210 0.000 1.175 9 A CA 1.731 53.890 52.037 0.202 0.000 0.627 9 A CB -0.709 18.371 19.000 0.134 0.000 0.815 9 A HN 0.311 nan 8.150 nan 0.000 0.443 10 N N 0.460 119.245 118.700 0.142 0.000 2.188 10 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 10 N C 1.650 177.258 175.510 0.164 0.000 1.018 10 N CA 1.301 54.419 53.050 0.114 0.000 0.858 10 N CB -0.638 37.866 38.487 0.029 0.000 0.989 10 N HN 0.708 nan 8.380 nan 0.000 0.426 11 N N -0.372 118.426 118.700 0.164 0.000 2.166 11 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 11 N C 1.674 177.412 175.510 0.380 0.000 1.019 11 N CA 0.835 54.027 53.050 0.236 0.000 0.856 11 N CB -0.115 38.478 38.487 0.176 0.000 0.993 11 N HN 0.271 nan 8.380 nan 0.000 0.426 12 Y N 1.837 122.263 120.300 0.209 0.000 2.184 12 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 12 Y C 2.839 178.820 175.900 0.136 0.000 1.129 12 Y CA 2.035 60.233 58.100 0.164 0.000 1.144 12 Y CB -0.528 38.006 38.460 0.123 0.000 0.995 12 Y HN 0.171 nan 8.280 nan 0.000 0.513 13 S N -1.110 114.679 115.700 0.147 0.000 2.428 13 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 13 S C 1.801 176.429 174.600 0.047 0.000 1.014 13 S CA 0.643 58.857 58.200 0.022 0.000 0.957 13 S CB -1.267 62.001 63.200 0.114 0.000 0.784 13 S HN 0.705 nan 8.310 nan 0.000 0.499 14 W N 2.965 124.242 121.300 -0.038 0.000 2.333 14 W HA -0.031 4.629 4.660 -0.000 0.000 0.316 14 W C 2.531 179.009 176.519 -0.069 0.000 1.215 14 W CA 1.649 58.970 57.345 -0.040 0.000 1.278 14 W CB -0.833 28.617 29.460 -0.016 0.000 1.154 14 W HN 0.317 nan 8.180 nan 0.000 0.486 15 A N 0.034 122.766 122.820 -0.147 0.000 1.933 15 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 15 A C 1.955 179.311 177.584 -0.381 0.000 1.175 15 A CA 1.787 53.576 52.037 -0.412 0.000 0.628 15 A CB -0.810 18.108 19.000 -0.137 0.000 0.814 15 A HN 0.463 nan 8.150 nan 0.000 0.444 16 Q N -0.190 119.398 119.800 -0.354 0.000 2.079 16 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 16 Q C 2.185 178.044 176.000 -0.235 0.000 0.974 16 Q CA 1.902 57.513 55.803 -0.320 0.000 0.840 16 Q CB -0.344 28.169 28.738 -0.375 0.000 0.898 16 Q HN 0.942 nan 8.270 nan 0.000 0.430 17 R N -1.298 119.071 120.500 -0.219 0.000 2.240 17 R HA 0.119 4.459 4.340 -0.000 0.000 0.203 17 R C 1.097 177.268 176.300 -0.213 0.000 1.011 17 R CA 0.070 56.069 56.100 -0.170 0.000 1.007 17 R CB -0.015 30.221 30.300 -0.107 0.000 0.911 17 R HN 0.025 nan 8.270 nan 0.000 0.468 35 P HA 0.602 nan 4.420 nan 0.000 0.290 35 P C -0.471 176.609 177.300 -0.366 0.000 1.275 35 P CA -0.488 62.456 63.100 -0.261 0.000 0.841 35 P CB 0.746 32.428 31.700 -0.030 0.000 1.042 36 H N -0.416 118.620 119.070 -0.058 0.000 2.755 36 H HA 0.270 4.826 4.556 -0.000 0.000 0.273 36 H C -0.449 174.614 175.328 -0.442 0.000 1.055 36 H CA 0.082 55.941 56.048 -0.314 0.000 1.191 36 H CB 0.140 29.583 29.762 -0.531 0.000 1.536 36 H HN 0.371 nan 8.280 nan 0.000 0.529 37 Y N 0.275 120.731 120.300 0.259 0.000 2.504 37 Y HA 0.293 4.843 4.550 -0.000 0.000 0.344 37 Y C -1.083 174.985 175.900 0.280 0.000 1.023 37 Y CA -1.489 56.774 58.100 0.271 0.000 1.020 37 Y CB 1.720 40.341 38.460 0.268 0.000 1.282 37 Y HN -0.136 nan 8.280 nan 0.000 0.454 38 L N 3.765 125.237 121.223 0.415 0.000 2.264 38 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 38 L C -1.225 175.839 176.870 0.324 0.000 1.044 38 L CA -0.718 54.353 54.840 0.386 0.000 0.807 38 L CB 0.511 42.757 42.059 0.312 0.000 1.192 38 L HN 0.776 nan 8.230 nan 0.000 0.425 39 W N 8.366 129.729 121.300 0.105 0.000 2.294 39 W HA 0.422 5.082 4.660 -0.000 0.000 0.314 39 W C -1.316 175.215 176.519 0.020 0.000 1.044 39 W CA -0.918 56.439 57.345 0.020 0.000 1.284 39 W CB 1.279 30.732 29.460 -0.011 0.000 1.231 39 W HN 0.433 nan 8.180 nan 0.000 0.419 40 I N 7.183 127.711 120.570 -0.070 0.000 2.307 40 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 40 I C 0.791 176.846 176.117 -0.104 0.000 1.054 40 I CA -0.075 61.236 61.300 0.017 0.000 1.218 40 I CB 0.430 38.453 38.000 0.038 0.000 1.398 40 I HN 0.397 nan 8.210 nan 0.000 0.475 41 G N 4.391 113.227 108.800 0.061 0.000 3.108 41 G HA2 0.463 4.423 3.960 -0.000 0.000 0.268 41 G HA3 0.463 4.423 3.960 -0.000 0.000 0.268 41 G C -1.420 173.523 174.900 0.071 0.000 1.361 41 G CA -0.421 44.736 45.100 0.095 0.000 1.047 41 G HN 0.532 nan 8.290 nan 0.000 0.540 42 C N -0.494 118.850 119.300 0.073 0.000 2.366 42 C HA 0.605 5.065 4.460 -0.000 0.000 0.345 42 C C 2.072 177.054 174.990 -0.014 0.000 1.209 42 C CA -0.187 58.866 59.018 0.060 0.000 2.050 42 C CB 1.013 28.864 27.740 0.186 0.000 2.359 42 C HN 0.669 nan 8.230 nan 0.000 0.527 43 S N 1.998 117.693 115.700 -0.008 0.000 2.419 43 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 43 S C 1.006 175.591 174.600 -0.025 0.000 1.016 43 S CA 1.845 60.022 58.200 -0.039 0.000 0.974 43 S CB -0.287 62.884 63.200 -0.049 0.000 0.786 43 S HN 0.978 nan 8.310 nan 0.000 0.492 44 D N 1.245 121.660 120.400 0.025 0.000 2.342 44 D HA 0.095 4.735 4.640 -0.000 0.000 0.221 44 D C 0.642 176.940 176.300 -0.003 0.000 1.101 44 D CA -0.152 53.880 54.000 0.054 0.000 0.837 44 D CB -0.235 40.650 40.800 0.142 0.000 0.938 44 D HN 0.275 nan 8.370 nan 0.000 0.508 45 S N 0.243 115.808 115.700 -0.225 0.000 2.614 45 S HA 0.335 4.805 4.470 -0.000 0.000 0.265 45 S C 0.979 175.509 174.600 -0.117 0.000 1.303 45 S CA -0.750 57.247 58.200 -0.339 0.000 1.000 45 S CB 1.704 64.601 63.200 -0.505 0.000 0.935 45 S HN 0.477 nan 8.310 nan 0.000 0.551 46 R N -0.526 119.942 120.500 -0.054 0.000 2.556 46 R HA 0.338 4.678 4.340 -0.000 0.000 0.276 46 R C -0.951 175.315 176.300 -0.056 0.000 0.931 46 R CA -0.237 55.842 56.100 -0.034 0.000 1.061 46 R CB -0.113 30.197 30.300 0.017 0.000 1.432 46 R HN 0.423 nan 8.270 nan 0.000 0.547 47 V N 4.688 124.555 119.914 -0.077 0.000 2.364 47 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 47 V C -2.006 173.935 176.094 -0.254 0.000 1.036 47 V CA -2.008 60.202 62.300 -0.150 0.000 0.880 47 V CB 1.154 32.880 31.823 -0.161 0.000 0.991 47 V HN 0.146 nan 8.190 nan 0.000 0.460 48 P HA 0.124 nan 4.420 nan 0.000 0.268 48 P C 0.756 177.820 177.300 -0.393 0.000 1.205 48 P CA -0.087 62.842 63.100 -0.284 0.000 0.771 48 P CB 1.020 32.585 31.700 -0.225 0.000 0.858 49 A N 3.496 125.982 122.820 -0.557 0.000 1.986 49 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 49 A C 1.848 179.077 177.584 -0.591 0.000 1.171 49 A CA 1.593 53.122 52.037 -0.847 0.000 0.640 49 A CB -0.759 17.286 19.000 -1.592 0.000 0.811 49 A HN 0.688 nan 8.150 nan 0.000 0.451 50 E N 0.264 120.220 120.200 -0.407 0.000 2.230 50 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 50 E C 1.852 178.339 176.600 -0.189 0.000 0.987 50 E CA 1.180 57.425 56.400 -0.258 0.000 0.841 50 E CB -0.469 29.124 29.700 -0.178 0.000 0.783 50 E HN 0.733 nan 8.360 nan 0.000 0.481 51 K N 1.623 121.908 120.400 -0.192 0.000 2.025 51 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 51 K C 2.474 178.984 176.600 -0.150 0.000 1.049 51 K CA 1.051 57.252 56.287 -0.144 0.000 0.933 51 K CB -0.190 32.230 32.500 -0.134 0.000 0.714 51 K HN 0.216 nan 8.250 nan 0.000 0.438 52 L N 1.198 122.292 121.223 -0.214 0.000 2.191 52 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 52 L C 1.594 178.374 176.870 -0.150 0.000 1.103 52 L CA 2.172 56.885 54.840 -0.213 0.000 0.769 52 L CB -0.427 41.393 42.059 -0.398 0.000 0.908 52 L HN 0.401 nan 8.230 nan 0.000 0.438 53 T N -4.405 110.050 114.554 -0.166 0.000 3.054 53 T HA 0.056 4.406 4.350 -0.000 0.000 0.255 53 T C 0.948 175.599 174.700 -0.081 0.000 1.035 53 T CA 0.204 62.238 62.100 -0.110 0.000 0.941 53 T CB -0.577 68.209 68.868 -0.136 0.000 1.026 53 T HN 0.555 nan 8.240 nan 0.000 0.533 54 N N 0.839 119.489 118.700 -0.083 0.000 2.699 54 N HA -0.153 4.587 4.740 -0.000 0.000 0.256 54 N C -1.103 174.388 175.510 -0.032 0.000 0.993 54 N CA -0.114 52.904 53.050 -0.052 0.000 0.759 54 N CB -0.803 37.663 38.487 -0.035 0.000 0.906 54 N HN 0.252 nan 8.380 nan 0.000 0.541 55 L N 1.568 122.764 121.223 -0.044 0.000 2.352 55 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 55 L C 0.705 177.573 176.870 -0.003 0.000 1.034 55 L CA -0.378 54.457 54.840 -0.008 0.000 0.806 55 L CB 1.283 43.336 42.059 -0.010 0.000 1.244 55 L HN 0.196 nan 8.230 nan 0.000 0.447 56 E N 1.346 121.561 120.200 0.026 0.000 2.373 56 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 56 E C -2.559 174.054 176.600 0.021 0.000 1.073 56 E CA -1.833 54.583 56.400 0.025 0.000 0.894 56 E CB -0.199 29.524 29.700 0.038 0.000 1.008 56 E HN 0.252 nan 8.360 nan 0.000 0.420 57 P HA 0.116 nan 4.420 nan 0.000 0.265 57 P C 0.623 177.939 177.300 0.026 0.000 1.193 57 P CA 1.220 64.329 63.100 0.015 0.000 0.765 57 P CB 0.502 32.217 31.700 0.025 0.000 0.823 58 G N 2.337 111.154 108.800 0.029 0.000 2.238 58 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.217 58 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.217 58 G C 1.049 175.972 174.900 0.037 0.000 0.996 58 G CA -0.270 44.851 45.100 0.034 0.000 0.632 58 G HN 0.504 nan 8.290 nan 0.000 0.503 59 E N -0.031 120.207 120.200 0.064 0.000 2.208 59 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 59 E C 1.047 177.781 176.600 0.224 0.000 0.988 59 E CA 0.603 57.081 56.400 0.131 0.000 0.828 59 E CB 0.216 30.041 29.700 0.209 0.000 0.763 59 E HN 0.534 nan 8.360 nan 0.000 0.478 60 L N 0.857 122.182 121.223 0.170 0.000 2.329 60 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 60 L C -0.548 176.468 176.870 0.245 0.000 1.014 60 L CA -0.906 54.066 54.840 0.220 0.000 0.814 60 L CB 1.256 43.343 42.059 0.048 0.000 1.257 60 L HN -0.108 nan 8.230 nan 0.000 0.424 61 F N 3.891 123.924 119.950 0.139 0.000 2.404 61 F HA 0.563 5.090 4.527 -0.000 0.000 0.354 61 F C -0.473 175.429 175.800 0.171 0.000 1.122 61 F CA -0.607 57.468 58.000 0.125 0.000 1.080 61 F CB 1.218 40.286 39.000 0.113 0.000 1.131 61 F HN 0.004 nan 8.300 nan 0.000 0.471 62 V N 5.877 125.627 119.914 -0.273 0.000 2.495 62 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 62 V C -1.132 174.879 176.094 -0.139 0.000 1.031 62 V CA -0.801 61.439 62.300 -0.100 0.000 0.871 62 V CB 1.540 33.322 31.823 -0.070 0.000 0.988 62 V HN 0.761 nan 8.190 nan 0.000 0.432 63 H N 4.268 123.290 119.070 -0.079 0.000 2.529 63 H HA 0.721 5.277 4.556 -0.000 0.000 0.348 63 H C -0.571 174.774 175.328 0.028 0.000 1.079 63 H CA -0.655 55.360 56.048 -0.054 0.000 1.198 63 H CB 1.295 31.037 29.762 -0.033 0.000 1.521 63 H HN 0.589 nan 8.280 nan 0.000 0.514 64 R N 3.867 124.092 120.500 -0.457 0.000 2.483 64 R HA 0.289 4.629 4.340 -0.000 0.000 0.303 64 R C -0.973 175.074 176.300 -0.423 0.000 0.987 64 R CA -0.916 55.004 56.100 -0.299 0.000 0.881 64 R CB 0.986 31.206 30.300 -0.134 0.000 1.177 64 R HN 0.861 nan 8.270 nan 0.000 0.451 65 N N -0.434 118.108 118.700 -0.263 0.000 2.577 65 N HA 0.298 5.038 4.740 -0.000 0.000 0.285 65 N C -0.999 174.534 175.510 0.038 0.000 1.309 65 N CA -0.855 52.129 53.050 -0.110 0.000 0.798 65 N CB 0.993 39.511 38.487 0.053 0.000 1.463 65 N HN 0.067 nan 8.380 nan 0.000 0.518 66 V N 0.442 120.398 119.914 0.071 0.000 2.446 66 V HA 0.433 4.553 4.120 -0.000 0.000 0.276 66 V C 0.999 177.274 176.094 0.301 0.000 1.030 66 V CA 0.457 62.846 62.300 0.148 0.000 1.033 66 V CB -0.518 31.347 31.823 0.071 0.000 0.993 66 V HN 1.147 nan 8.190 nan 0.000 0.477 67 A N 5.412 128.359 122.820 0.211 0.000 2.860 67 A HA -0.208 4.112 4.320 -0.000 0.000 0.267 67 A C 0.960 178.638 177.584 0.158 0.000 1.421 67 A CA 0.697 52.839 52.037 0.174 0.000 0.831 67 A CB -2.154 16.942 19.000 0.159 0.000 1.041 67 A HN 1.973 nan 8.150 nan 0.000 0.623 68 N N -1.578 117.221 118.700 0.164 0.000 2.678 68 N HA -0.244 4.496 4.740 -0.000 0.000 0.268 68 N C -0.248 175.322 175.510 0.101 0.000 1.010 68 N CA 1.655 54.780 53.050 0.125 0.000 0.784 68 N CB -1.302 37.233 38.487 0.080 0.000 0.905 68 N HN 0.909 nan 8.380 nan 0.000 0.552 69 Q N -0.095 119.787 119.800 0.136 0.000 2.214 69 Q HA 0.571 4.911 4.340 -0.000 0.000 0.251 69 Q C -0.170 175.829 176.000 -0.002 0.000 0.936 69 Q CA -0.863 54.945 55.803 0.009 0.000 0.894 69 Q CB 2.203 30.853 28.738 -0.147 0.000 1.252 69 Q HN 0.246 nan 8.270 nan 0.000 0.448 70 V N 3.742 123.599 119.914 -0.096 0.000 2.289 70 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 70 V C -0.256 175.687 176.094 -0.253 0.000 1.026 70 V CA -0.363 61.863 62.300 -0.123 0.000 0.807 70 V CB 0.525 32.296 31.823 -0.088 0.000 1.044 70 V HN 0.630 nan 8.190 nan 0.000 0.443 71 I N 3.741 124.114 120.570 -0.328 0.000 2.428 71 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 71 I C 1.667 177.601 176.117 -0.306 0.000 1.019 71 I CA -0.518 60.480 61.300 -0.504 0.000 1.351 71 I CB 1.123 38.716 38.000 -0.678 0.000 1.412 71 I HN 0.592 nan 8.210 nan 0.000 0.513 72 H N 3.147 122.083 119.070 -0.222 0.000 2.390 72 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 72 H C 1.576 176.836 175.328 -0.113 0.000 1.106 72 H CA 2.066 58.029 56.048 -0.143 0.000 1.297 72 H CB -0.316 29.385 29.762 -0.101 0.000 1.375 72 H HN 0.670 nan 8.280 nan 0.000 0.509 73 T N -1.773 112.796 114.554 0.026 0.000 3.228 73 T HA 0.094 4.444 4.350 -0.000 0.000 0.278 73 T C 0.054 174.785 174.700 0.052 0.000 1.014 73 T CA -0.457 61.665 62.100 0.036 0.000 0.904 73 T CB 0.048 68.961 68.868 0.076 0.000 1.110 73 T HN -0.012 nan 8.240 nan 0.000 0.541 74 D N 0.731 121.140 120.400 0.015 0.000 2.352 74 D HA 0.260 4.900 4.640 -0.000 0.000 0.245 74 D C 0.519 176.881 176.300 0.104 0.000 1.224 74 D CA -1.041 53.021 54.000 0.103 0.000 0.879 74 D CB 0.108 40.975 40.800 0.110 0.000 1.057 74 D HN 0.147 nan 8.370 nan 0.000 0.491 75 F N 3.508 123.489 119.950 0.051 0.000 2.171 75 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 75 F C 2.157 177.966 175.800 0.016 0.000 1.090 75 F CA 0.974 58.990 58.000 0.027 0.000 1.293 75 F CB -0.012 39.004 39.000 0.027 0.000 1.013 75 F HN 0.436 nan 8.300 nan 0.000 0.486 76 N N 0.139 118.993 118.700 0.257 0.000 2.025 76 N HA -0.258 4.482 4.740 -0.000 0.000 0.194 76 N C 2.209 177.716 175.510 -0.006 0.000 1.044 76 N CA 1.926 55.066 53.050 0.149 0.000 0.851 76 N CB -1.092 37.495 38.487 0.168 0.000 1.036 76 N HN 0.416 nan 8.380 nan 0.000 0.422 77 C N 0.894 120.170 119.300 -0.039 0.000 2.429 77 C HA 0.069 4.529 4.460 -0.000 0.000 0.277 77 C C 2.831 177.726 174.990 -0.157 0.000 1.262 77 C CA 0.190 59.075 59.018 -0.222 0.000 1.733 77 C CB -1.405 26.288 27.740 -0.079 0.000 2.010 77 C HN 0.469 nan 8.230 nan 0.000 0.483 78 L N 1.525 122.678 121.223 -0.118 0.000 2.083 78 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 78 L C 2.875 179.655 176.870 -0.150 0.000 1.083 78 L CA 2.546 57.290 54.840 -0.160 0.000 0.752 78 L CB -1.431 40.483 42.059 -0.241 0.000 0.899 78 L HN 0.657 nan 8.230 nan 0.000 0.433 79 S N -0.960 114.668 115.700 -0.121 0.000 2.387 79 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 79 S C 2.026 176.650 174.600 0.040 0.000 1.026 79 S CA 0.976 59.154 58.200 -0.037 0.000 0.972 79 S CB -0.705 62.541 63.200 0.078 0.000 0.814 79 S HN 0.148 nan 8.310 nan 0.000 0.477 80 V N 1.923 121.849 119.914 0.021 0.000 2.287 80 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 80 V C 2.719 178.905 176.094 0.153 0.000 1.053 80 V CA 1.865 64.230 62.300 0.108 0.000 1.027 80 V CB -0.843 30.942 31.823 -0.063 0.000 0.646 80 V HN 0.479 nan 8.190 nan 0.000 0.447 81 V N -0.281 119.649 119.914 0.027 0.000 2.287 81 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 81 V C 2.519 178.616 176.094 0.005 0.000 1.053 81 V CA 2.319 64.623 62.300 0.006 0.000 1.027 81 V CB -0.727 31.058 31.823 -0.064 0.000 0.646 81 V HN 0.577 nan 8.190 nan 0.000 0.447 82 Q N -0.852 118.946 119.800 -0.004 0.000 2.124 82 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 82 Q C 2.209 178.247 176.000 0.063 0.000 0.977 82 Q CA 2.191 57.990 55.803 -0.006 0.000 0.850 82 Q CB -0.315 28.407 28.738 -0.028 0.000 0.901 82 Q HN 0.756 nan 8.270 nan 0.000 0.429 83 Y N 0.482 120.774 120.300 -0.014 0.000 2.184 83 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 83 Y C 2.188 178.058 175.900 -0.049 0.000 1.129 83 Y CA 1.628 59.721 58.100 -0.012 0.000 1.144 83 Y CB -0.678 37.806 38.460 0.039 0.000 0.995 83 Y HN 0.150 nan 8.280 nan 0.000 0.513 84 A N -0.555 122.238 122.820 -0.045 0.000 1.883 84 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 84 A C 2.322 179.808 177.584 -0.164 0.000 1.186 84 A CA 2.460 54.401 52.037 -0.160 0.000 0.624 84 A CB -1.312 17.731 19.000 0.072 0.000 0.822 84 A HN 0.334 nan 8.150 nan 0.000 0.444 85 V N 0.114 119.969 119.914 -0.099 0.000 2.302 85 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 85 V C 2.046 178.072 176.094 -0.113 0.000 1.036 85 V CA 2.102 64.338 62.300 -0.107 0.000 1.020 85 V CB -0.728 31.028 31.823 -0.113 0.000 0.657 85 V HN 0.466 nan 8.190 nan 0.000 0.453 86 D N -0.277 120.066 120.400 -0.095 0.000 2.194 86 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 86 D C 1.930 178.173 176.300 -0.095 0.000 0.964 86 D CA 1.030 54.983 54.000 -0.077 0.000 0.846 86 D CB 0.194 40.968 40.800 -0.043 0.000 0.962 86 D HN 0.357 nan 8.370 nan 0.000 0.490 87 V N 0.264 120.085 119.914 -0.155 0.000 2.599 87 V HA 0.038 4.158 4.120 -0.000 0.000 0.237 87 V C 2.353 178.259 176.094 -0.312 0.000 1.081 87 V CA 0.336 62.509 62.300 -0.213 0.000 1.107 87 V CB -0.342 31.341 31.823 -0.233 0.000 0.808 87 V HN 0.052 nan 8.190 nan 0.000 0.486 88 L N -0.047 120.883 121.223 -0.488 0.000 2.465 88 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 88 L C 0.904 177.621 176.870 -0.254 0.000 1.145 88 L CA 0.429 55.014 54.840 -0.425 0.000 0.834 88 L CB -0.362 41.344 42.059 -0.590 0.000 0.944 88 L HN 0.320 nan 8.230 nan 0.000 0.451 89 K N 0.465 120.743 120.400 -0.203 0.000 3.071 89 K HA -0.171 4.149 4.320 -0.000 0.000 0.265 89 K C -0.086 176.443 176.600 -0.118 0.000 1.060 89 K CA 0.701 56.908 56.287 -0.134 0.000 0.767 89 K CB -2.193 30.245 32.500 -0.104 0.000 1.241 89 K HN 0.326 nan 8.250 nan 0.000 0.486 90 I N 0.985 121.479 120.570 -0.127 0.000 2.634 90 I HA -0.069 4.100 4.170 -0.000 0.000 0.284 90 I C 1.629 177.694 176.117 -0.088 0.000 1.124 90 I CA 0.444 61.695 61.300 -0.083 0.000 1.417 90 I CB 0.478 38.453 38.000 -0.042 0.000 1.396 90 I HN 0.134 nan 8.210 nan 0.000 0.571 91 E N 3.649 123.760 120.200 -0.147 0.000 2.481 91 E HA 0.109 4.459 4.350 -0.000 0.000 0.198 91 E C -0.806 175.532 176.600 -0.436 0.000 1.027 91 E CA 0.089 56.307 56.400 -0.303 0.000 0.900 91 E CB 0.355 29.801 29.700 -0.423 0.000 0.993 91 E HN 0.578 nan 8.360 nan 0.000 0.482 92 H N -0.259 118.883 119.070 0.120 0.000 2.782 92 H HA 0.408 4.963 4.556 -0.000 0.000 0.347 92 H C -0.868 174.580 175.328 0.199 0.000 1.038 92 H CA -0.512 55.670 56.048 0.224 0.000 1.255 92 H CB 1.645 31.579 29.762 0.286 0.000 1.623 92 H HN -0.082 nan 8.280 nan 0.000 0.525 93 I N 4.612 125.357 120.570 0.292 0.000 2.382 93 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 93 I C -0.548 175.615 176.117 0.076 0.000 1.002 93 I CA -0.454 60.939 61.300 0.155 0.000 1.135 93 I CB 1.419 39.462 38.000 0.072 0.000 1.288 93 I HN 0.428 nan 8.210 nan 0.000 0.448 94 I N 7.143 127.652 120.570 -0.102 0.000 2.362 94 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 94 I C -0.250 175.563 176.117 -0.506 0.000 0.994 94 I CA -0.474 60.543 61.300 -0.472 0.000 1.158 94 I CB 1.620 39.142 38.000 -0.798 0.000 1.315 94 I HN 0.398 nan 8.210 nan 0.000 0.451 95 I N 6.086 126.390 120.570 -0.444 0.000 2.304 95 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 95 I C -0.305 175.549 176.117 -0.438 0.000 1.018 95 I CA -0.263 60.828 61.300 -0.348 0.000 1.260 95 I CB 1.287 39.191 38.000 -0.159 0.000 1.390 95 I HN 0.564 nan 8.210 nan 0.000 0.475 96 C N 6.607 125.609 119.300 -0.497 0.000 2.293 96 C HA 0.730 5.190 4.460 -0.000 0.000 0.323 96 C C 0.870 175.848 174.990 -0.021 0.000 1.240 96 C CA -0.321 58.506 59.018 -0.319 0.000 1.497 96 C CB -0.518 26.858 27.740 -0.607 0.000 2.171 96 C HN 0.945 nan 8.230 nan 0.000 0.465 97 G N 3.444 112.297 108.800 0.088 0.000 2.588 97 G HA2 0.632 4.592 3.960 -0.000 0.000 0.281 97 G HA3 0.632 4.592 3.960 -0.000 0.000 0.281 97 G C -0.880 174.224 174.900 0.340 0.000 1.236 97 G CA -0.193 45.022 45.100 0.191 0.000 0.969 97 G HN 1.080 nan 8.290 nan 0.000 0.504 98 H N -3.280 115.871 119.070 0.136 0.000 3.079 98 H HA 0.590 5.146 4.556 -0.000 0.000 0.356 98 H C -0.073 175.309 175.328 0.089 0.000 1.221 98 H CA -0.530 55.625 56.048 0.179 0.000 1.185 98 H CB 0.869 30.801 29.762 0.284 0.000 1.882 98 H HN 0.695 nan 8.280 nan 0.000 0.543 99 T N 0.088 114.625 114.554 -0.028 0.000 2.813 99 T HA 0.159 4.509 4.350 -0.000 0.000 0.297 99 T C 0.235 174.855 174.700 -0.132 0.000 1.036 99 T CA -0.219 61.815 62.100 -0.110 0.000 1.044 99 T CB 0.082 68.918 68.868 -0.055 0.000 0.993 99 T HN 0.849 nan 8.240 nan 0.000 0.535 100 N N -1.366 117.287 118.700 -0.078 0.000 2.725 100 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 100 N C -0.387 175.087 175.510 -0.060 0.000 1.031 100 N CA 0.461 53.525 53.050 0.023 0.000 0.720 100 N CB -2.095 36.435 38.487 0.072 0.000 0.930 100 N HN 0.871 nan 8.380 nan 0.000 0.543 101 C N -0.347 118.793 119.300 -0.267 0.000 2.349 101 C HA 0.561 5.021 4.460 -0.000 0.000 0.348 101 C C 2.284 177.258 174.990 -0.027 0.000 1.223 101 C CA -0.012 58.830 59.018 -0.293 0.000 1.746 101 C CB -0.429 27.047 27.740 -0.440 0.000 2.360 101 C HN 0.624 nan 8.230 nan 0.000 0.533 102 G N 4.480 113.355 108.800 0.125 0.000 2.469 102 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 102 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 102 G C 1.609 176.579 174.900 0.117 0.000 1.150 102 G CA 1.153 46.352 45.100 0.164 0.000 0.763 102 G HN 1.010 nan 8.290 nan 0.000 0.561 103 G N 1.068 109.922 108.800 0.090 0.000 2.446 103 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 103 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 103 G C 1.673 176.599 174.900 0.045 0.000 1.168 103 G CA 0.908 46.064 45.100 0.094 0.000 0.771 103 G HN 0.332 nan 8.290 nan 0.000 0.551 104 I N 0.773 121.311 120.570 -0.053 0.000 2.226 104 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 104 I C 2.488 178.513 176.117 -0.155 0.000 1.100 104 I CA 1.175 62.389 61.300 -0.144 0.000 1.374 104 I CB -1.193 36.644 38.000 -0.271 0.000 1.057 104 I HN 0.228 nan 8.210 nan 0.000 0.413 105 H N 0.920 119.970 119.070 -0.033 0.000 2.321 105 H HA -0.039 4.516 4.556 -0.000 0.000 0.300 105 H C 2.293 177.619 175.328 -0.003 0.000 1.087 105 H CA 1.600 57.629 56.048 -0.032 0.000 1.319 105 H CB -0.283 29.466 29.762 -0.021 0.000 1.379 105 H HN 0.298 nan 8.280 nan 0.000 0.501 106 A N 1.082 123.987 122.820 0.143 0.000 1.978 106 A HA -0.101 4.218 4.320 -0.000 0.000 0.220 106 A C 2.632 180.279 177.584 0.105 0.000 1.170 106 A CA 1.724 53.829 52.037 0.113 0.000 0.636 106 A CB -0.660 18.406 19.000 0.109 0.000 0.810 106 A HN 0.446 nan 8.150 nan 0.000 0.448 107 A N -0.984 121.888 122.820 0.086 0.000 2.067 107 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 107 A C 2.112 179.766 177.584 0.116 0.000 1.156 107 A CA 1.347 53.445 52.037 0.102 0.000 0.683 107 A CB -0.399 18.650 19.000 0.081 0.000 0.808 107 A HN 0.537 nan 8.150 nan 0.000 0.455 108 M N -0.267 119.346 119.600 0.022 0.000 2.394 108 M HA 0.178 4.658 4.480 -0.000 0.000 0.266 108 M C 1.314 177.713 176.300 0.165 0.000 1.098 108 M CA 0.410 55.685 55.300 -0.041 0.000 1.149 108 M CB -0.293 32.145 32.600 -0.270 0.000 1.369 108 M HN 0.338 nan 8.290 nan 0.000 0.450 109 A N 1.427 124.325 122.820 0.129 0.000 2.448 109 A HA 0.024 4.344 4.320 -0.000 0.000 0.239 109 A C 0.203 177.878 177.584 0.153 0.000 1.080 109 A CA -0.041 52.075 52.037 0.131 0.000 0.779 109 A CB 0.089 19.146 19.000 0.096 0.000 1.026 109 A HN 0.391 nan 8.150 nan 0.000 0.499 110 D N -0.064 120.412 120.400 0.126 0.000 2.333 110 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 110 D C 0.350 176.700 176.300 0.083 0.000 0.984 110 D CA 0.843 54.910 54.000 0.110 0.000 0.873 110 D CB -0.115 40.738 40.800 0.088 0.000 0.935 110 D HN 0.715 nan 8.370 nan 0.000 0.521 111 K N 0.897 121.342 120.400 0.076 0.000 2.185 111 K HA 0.290 4.610 4.320 -0.000 0.000 0.271 111 K C -0.576 176.060 176.600 0.060 0.000 1.013 111 K CA -0.677 55.645 56.287 0.059 0.000 0.943 111 K CB 1.135 33.665 32.500 0.050 0.000 0.998 111 K HN -0.298 nan 8.250 nan 0.000 0.468 112 D N 2.692 123.121 120.400 0.049 0.000 2.316 112 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 112 D C 0.203 176.530 176.300 0.045 0.000 1.171 112 D CA -0.350 53.679 54.000 0.048 0.000 0.856 112 D CB 0.579 41.403 40.800 0.039 0.000 1.090 112 D HN 0.551 nan 8.370 nan 0.000 0.476 113 L N 3.174 124.428 121.223 0.052 0.000 2.592 113 L HA 0.354 4.694 4.340 -0.000 0.000 0.227 113 L C 1.475 178.370 176.870 0.041 0.000 1.127 113 L CA 0.171 55.039 54.840 0.047 0.000 0.884 113 L CB -0.694 41.398 42.059 0.056 0.000 1.065 113 L HN 0.743 nan 8.230 nan 0.000 0.457 114 G N 0.283 109.109 108.800 0.043 0.000 2.516 114 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 114 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 114 G C 0.177 175.106 174.900 0.049 0.000 1.165 114 G CA -0.049 45.074 45.100 0.038 0.000 1.013 114 G HN -0.049 nan 8.290 nan 0.000 0.590 115 L N 0.384 121.633 121.223 0.043 0.000 2.043 115 L HA 0.069 4.409 4.340 -0.000 0.000 0.212 115 L C 2.733 179.655 176.870 0.086 0.000 1.075 115 L CA 2.983 57.855 54.840 0.054 0.000 0.752 115 L CB -0.609 41.470 42.059 0.034 0.000 0.891 115 L HN 0.750 nan 8.230 nan 0.000 0.432 116 I N -0.165 120.450 120.570 0.075 0.000 2.530 116 I HA -0.296 3.874 4.170 -0.000 0.000 0.257 116 I C 1.958 178.183 176.117 0.181 0.000 1.179 116 I CA 1.245 62.612 61.300 0.113 0.000 1.440 116 I CB -0.579 37.459 38.000 0.065 0.000 1.087 116 I HN 0.371 nan 8.210 nan 0.000 0.440 117 N N 0.953 119.732 118.700 0.133 0.000 2.166 117 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 117 N C 1.537 177.122 175.510 0.126 0.000 1.019 117 N CA 1.323 54.448 53.050 0.124 0.000 0.856 117 N CB -0.441 38.097 38.487 0.086 0.000 0.993 117 N HN 0.457 nan 8.380 nan 0.000 0.426 118 N N -0.173 118.605 118.700 0.130 0.000 2.120 118 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 118 N C 1.588 177.202 175.510 0.175 0.000 1.024 118 N CA 0.651 53.767 53.050 0.111 0.000 0.852 118 N CB -0.425 38.128 38.487 0.109 0.000 1.003 118 N HN 0.474 nan 8.380 nan 0.000 0.424 119 W N 1.553 122.903 121.300 0.083 0.000 2.335 119 W HA -0.129 4.531 4.660 -0.000 0.000 0.311 119 W C 1.137 177.750 176.519 0.157 0.000 1.213 119 W CA 0.683 58.111 57.345 0.139 0.000 1.274 119 W CB -0.073 29.446 29.460 0.097 0.000 1.148 119 W HN 0.007 nan 8.180 nan 0.000 0.498 120 L N 0.744 122.121 121.223 0.257 0.000 2.478 120 L HA -0.070 4.270 4.340 -0.000 0.000 0.223 120 L C 2.367 179.284 176.870 0.079 0.000 1.140 120 L CA 1.026 55.959 54.840 0.155 0.000 0.842 120 L CB -1.435 40.741 42.059 0.195 0.000 0.953 120 L HN 0.005 nan 8.230 nan 0.000 0.452 121 L N -1.409 119.824 121.223 0.017 0.000 2.131 121 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 121 L C 2.564 179.370 176.870 -0.108 0.000 1.092 121 L CA 0.781 55.586 54.840 -0.059 0.000 0.759 121 L CB -0.526 41.447 42.059 -0.142 0.000 0.903 121 L HN 0.410 nan 8.230 nan 0.000 0.435 122 H N -0.464 118.575 119.070 -0.053 0.000 2.387 122 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 122 H C 2.251 177.564 175.328 -0.025 0.000 1.090 122 H CA 2.033 58.032 56.048 -0.082 0.000 1.332 122 H CB -0.037 29.600 29.762 -0.207 0.000 1.386 122 H HN 0.489 nan 8.280 nan 0.000 0.516 123 I N 0.170 120.802 120.570 0.103 0.000 2.876 123 I HA -0.079 4.091 4.170 -0.000 0.000 0.264 123 I C 2.271 178.510 176.117 0.203 0.000 1.204 123 I CA 0.836 62.206 61.300 0.117 0.000 1.485 123 I CB 0.014 38.053 38.000 0.065 0.000 1.103 123 I HN -0.112 nan 8.210 nan 0.000 0.446 124 R N 0.825 121.451 120.500 0.209 0.000 2.115 124 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 124 R C 1.634 178.085 176.300 0.252 0.000 1.111 124 R CA 1.563 57.844 56.100 0.303 0.000 0.976 124 R CB -0.392 30.037 30.300 0.215 0.000 0.870 124 R HN 0.424 nan 8.270 nan 0.000 0.445 125 D N 0.682 121.176 120.400 0.156 0.000 2.178 125 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 125 D C 1.812 178.257 176.300 0.242 0.000 0.974 125 D CA 0.967 55.054 54.000 0.145 0.000 0.841 125 D CB -0.029 40.815 40.800 0.072 0.000 0.953 125 D HN 0.215 nan 8.370 nan 0.000 0.478 126 I N -0.218 120.506 120.570 0.257 0.000 2.252 126 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 126 I C 2.293 178.668 176.117 0.430 0.000 1.102 126 I CA 0.568 62.056 61.300 0.314 0.000 1.385 126 I CB -0.120 38.034 38.000 0.257 0.000 1.064 126 I HN 0.133 nan 8.210 nan 0.000 0.414 127 W N 1.731 123.140 121.300 0.182 0.000 2.355 127 W HA -0.281 4.379 4.660 -0.000 0.000 0.309 127 W C 2.382 179.002 176.519 0.168 0.000 1.206 127 W CA 1.185 58.627 57.345 0.162 0.000 1.284 127 W CB -1.009 28.524 29.460 0.123 0.000 1.145 127 W HN 0.172 nan 8.180 nan 0.000 0.502 128 F N 1.897 121.913 119.950 0.110 0.000 2.134 128 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 128 F C 2.555 178.357 175.800 0.003 0.000 1.097 128 F CA 2.752 60.724 58.000 -0.046 0.000 1.264 128 F CB -0.672 38.279 39.000 -0.082 0.000 1.001 128 F HN -0.158 nan 8.300 nan 0.000 0.479 129 K N -0.627 119.887 120.400 0.190 0.000 2.160 129 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 129 K C 0.389 176.790 176.600 -0.332 0.000 1.047 129 K CA 2.038 58.286 56.287 -0.065 0.000 0.930 129 K CB -0.313 32.139 32.500 -0.080 0.000 0.720 129 K HN 0.479 nan 8.250 nan 0.000 0.450 130 H N -2.087 117.030 119.070 0.078 0.000 2.510 130 H HA 0.204 4.760 4.556 -0.000 0.000 0.266 130 H C 1.028 176.411 175.328 0.092 0.000 1.146 130 H CA 0.017 56.111 56.048 0.076 0.000 0.993 130 H CB 1.199 31.020 29.762 0.099 0.000 1.727 130 H HN 0.290 nan 8.280 nan 0.000 0.590 131 G N -0.494 108.351 108.800 0.076 0.000 2.484 131 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 131 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 131 G C 1.368 176.313 174.900 0.075 0.000 1.130 131 G CA 0.598 45.736 45.100 0.064 0.000 0.784 131 G HN 0.422 nan 8.290 nan 0.000 0.543 132 H N 0.280 119.317 119.070 -0.055 0.000 2.299 132 H HA 0.077 4.633 4.556 -0.000 0.000 0.302 132 H C 2.359 177.697 175.328 0.017 0.000 1.078 132 H CA 1.496 57.524 56.048 -0.034 0.000 1.323 132 H CB -0.310 29.418 29.762 -0.057 0.000 1.381 132 H HN 0.228 nan 8.280 nan 0.000 0.498 133 L N -0.291 120.964 121.223 0.052 0.000 1.989 133 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 133 L C 2.126 179.001 176.870 0.008 0.000 1.071 133 L CA 1.671 56.515 54.840 0.006 0.000 0.749 133 L CB -0.355 41.751 42.059 0.078 0.000 0.890 133 L HN 0.335 nan 8.230 nan 0.000 0.431 134 L N -0.452 120.825 121.223 0.091 0.000 2.201 134 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 134 L C 2.499 179.428 176.870 0.098 0.000 1.105 134 L CA 0.952 55.856 54.840 0.106 0.000 0.775 134 L CB -0.913 41.277 42.059 0.217 0.000 0.913 134 L HN 0.436 nan 8.230 nan 0.000 0.440 135 G N -0.247 108.604 108.800 0.085 0.000 2.534 135 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 135 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 135 G C 1.571 176.469 174.900 -0.003 0.000 1.128 135 G CA 0.162 45.296 45.100 0.056 0.000 0.784 135 G HN 0.329 nan 8.290 nan 0.000 0.542 136 K N -0.436 119.934 120.400 -0.050 0.000 2.459 136 K HA 0.243 4.563 4.320 -0.000 0.000 0.193 136 K C 0.562 177.142 176.600 -0.034 0.000 1.030 136 K CA -0.163 56.087 56.287 -0.063 0.000 1.026 136 K CB 0.144 32.577 32.500 -0.111 0.000 0.809 136 K HN 0.252 nan 8.250 nan 0.000 0.504 137 L N 0.854 122.067 121.223 -0.017 0.000 2.399 137 L HA 0.122 4.461 4.340 -0.000 0.000 0.266 137 L C 0.676 177.543 176.870 -0.004 0.000 1.114 137 L CA -0.553 54.278 54.840 -0.015 0.000 0.804 137 L CB 1.300 43.349 42.059 -0.018 0.000 1.146 137 L HN -0.033 nan 8.230 nan 0.000 0.451 138 S N 1.636 117.331 115.700 -0.008 0.000 2.549 138 S HA 0.091 4.561 4.470 -0.000 0.000 0.286 138 S C -1.512 173.089 174.600 0.002 0.000 1.314 138 S CA -1.059 57.140 58.200 -0.003 0.000 1.062 138 S CB 0.876 64.072 63.200 -0.007 0.000 0.865 138 S HN 0.369 nan 8.310 nan 0.000 0.498 139 P HA -0.142 nan 4.420 nan 0.000 0.215 139 P C 1.224 178.527 177.300 0.006 0.000 1.153 139 P CA 0.991 64.102 63.100 0.018 0.000 0.853 139 P CB -0.026 31.691 31.700 0.028 0.000 0.788 140 E N 0.254 120.456 120.200 0.003 0.000 2.511 140 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 140 E C 0.980 177.577 176.600 -0.004 0.000 1.066 140 E CA 0.897 57.298 56.400 0.003 0.000 0.871 140 E CB -0.429 29.272 29.700 0.001 0.000 0.863 140 E HN 0.287 nan 8.360 nan 0.000 0.520 141 K N 0.429 120.820 120.400 -0.015 0.000 2.374 141 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 141 K C 1.735 178.307 176.600 -0.048 0.000 1.040 141 K CA -0.287 55.984 56.287 -0.027 0.000 1.085 141 K CB 0.532 33.016 32.500 -0.027 0.000 0.873 141 K HN -0.010 nan 8.250 nan 0.000 0.539 142 R N 0.850 121.317 120.500 -0.055 0.000 2.189 142 R HA -0.007 4.333 4.340 -0.000 0.000 0.223 142 R C 2.117 178.327 176.300 -0.151 0.000 1.092 142 R CA 1.111 57.152 56.100 -0.099 0.000 0.989 142 R CB -0.090 30.146 30.300 -0.105 0.000 0.876 142 R HN 0.121 nan 8.270 nan 0.000 0.457 143 A N 1.016 123.761 122.820 -0.125 0.000 1.898 143 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 143 A C 1.467 178.950 177.584 -0.168 0.000 1.183 143 A CA 1.280 53.210 52.037 -0.178 0.000 0.622 143 A CB -0.167 18.748 19.000 -0.143 0.000 0.824 143 A HN 0.126 nan 8.150 nan 0.000 0.444 144 D N -0.697 119.638 120.400 -0.109 0.000 2.123 144 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 144 D C 1.813 178.057 176.300 -0.094 0.000 0.992 144 D CA 1.868 55.813 54.000 -0.092 0.000 0.833 144 D CB -0.258 40.506 40.800 -0.061 0.000 0.954 144 D HN 0.419 nan 8.370 nan 0.000 0.455 145 M N 0.350 119.892 119.600 -0.097 0.000 2.193 145 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 145 M C 1.804 178.035 176.300 -0.115 0.000 1.071 145 M CA 0.858 56.102 55.300 -0.095 0.000 1.140 145 M CB -0.384 32.164 32.600 -0.086 0.000 1.369 145 M HN -0.010 nan 8.290 nan 0.000 0.423 146 L N -0.274 120.858 121.223 -0.152 0.000 2.131 146 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 146 L C 1.936 178.731 176.870 -0.125 0.000 1.092 146 L CA 2.035 56.777 54.840 -0.163 0.000 0.759 146 L CB -1.234 40.669 42.059 -0.259 0.000 0.903 146 L HN 0.377 nan 8.230 nan 0.000 0.435 147 T N -0.427 114.048 114.554 -0.132 0.000 2.720 147 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 147 T C 1.883 176.549 174.700 -0.056 0.000 1.037 147 T CA 1.927 63.965 62.100 -0.104 0.000 1.144 147 T CB -0.115 68.678 68.868 -0.125 0.000 0.864 147 T HN 0.362 nan 8.240 nan 0.000 0.444 148 K N 0.533 120.899 120.400 -0.056 0.000 2.025 148 K HA 0.122 4.442 4.320 -0.000 0.000 0.207 148 K C 2.250 178.830 176.600 -0.033 0.000 1.049 148 K CA 1.033 57.301 56.287 -0.030 0.000 0.933 148 K CB -0.264 32.215 32.500 -0.035 0.000 0.714 148 K HN 0.277 nan 8.250 nan 0.000 0.438 149 I N 1.643 122.173 120.570 -0.067 0.000 2.361 149 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 149 I C 2.200 178.304 176.117 -0.022 0.000 1.133 149 I CA 0.949 62.197 61.300 -0.087 0.000 1.413 149 I CB -0.365 37.531 38.000 -0.173 0.000 1.073 149 I HN 0.250 nan 8.210 nan 0.000 0.424 150 N N 1.011 119.703 118.700 -0.014 0.000 2.084 150 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 150 N C 1.769 177.294 175.510 0.026 0.000 1.030 150 N CA 1.492 54.549 53.050 0.012 0.000 0.849 150 N CB -0.217 38.265 38.487 -0.007 0.000 1.012 150 N HN 0.069 nan 8.380 nan 0.000 0.423 151 V N 0.743 120.670 119.914 0.022 0.000 2.332 151 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 151 V C 2.418 178.546 176.094 0.058 0.000 1.055 151 V CA 1.953 64.272 62.300 0.032 0.000 1.038 151 V CB -1.261 30.584 31.823 0.036 0.000 0.651 151 V HN 0.519 nan 8.190 nan 0.000 0.450 152 A N -0.493 122.371 122.820 0.074 0.000 1.877 152 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 152 A C 2.189 179.898 177.584 0.208 0.000 1.186 152 A CA 1.702 53.819 52.037 0.134 0.000 0.620 152 A CB -0.457 18.606 19.000 0.105 0.000 0.822 152 A HN 0.530 nan 8.150 nan 0.000 0.443 153 E N -0.248 120.065 120.200 0.189 0.000 2.204 153 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 153 E C 2.115 178.787 176.600 0.120 0.000 0.990 153 E CA 0.972 57.491 56.400 0.199 0.000 0.821 153 E CB -0.229 29.584 29.700 0.188 0.000 0.750 153 E HN 0.594 nan 8.360 nan 0.000 0.477 154 Q N 0.108 119.949 119.800 0.068 0.000 2.137 154 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 154 Q C 2.475 178.492 176.000 0.027 0.000 0.960 154 Q CA 0.534 56.346 55.803 0.014 0.000 0.847 154 Q CB -0.493 28.241 28.738 -0.005 0.000 0.915 154 Q HN 0.169 nan 8.270 nan 0.000 0.448 155 V N 0.460 120.414 119.914 0.066 0.000 2.343 155 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 155 V C 2.070 178.234 176.094 0.117 0.000 1.051 155 V CA 1.657 64.005 62.300 0.079 0.000 1.036 155 V CB -0.765 31.116 31.823 0.098 0.000 0.654 155 V HN 0.233 nan 8.190 nan 0.000 0.451 156 Y N 1.926 122.212 120.300 -0.025 0.000 2.181 156 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 156 Y C 2.496 178.345 175.900 -0.085 0.000 1.146 156 Y CA 1.717 59.741 58.100 -0.126 0.000 1.164 156 Y CB -0.428 37.772 38.460 -0.433 0.000 0.982 156 Y HN 0.295 nan 8.280 nan 0.000 0.515 157 N N 0.183 118.858 118.700 -0.041 0.000 2.084 157 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 157 N C 1.902 177.361 175.510 -0.085 0.000 1.030 157 N CA 1.381 54.386 53.050 -0.075 0.000 0.849 157 N CB -0.929 37.501 38.487 -0.095 0.000 1.012 157 N HN 0.377 nan 8.380 nan 0.000 0.423 158 L N 0.927 122.109 121.223 -0.070 0.000 2.043 158 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 158 L C 1.926 178.720 176.870 -0.126 0.000 1.075 158 L CA 1.906 56.693 54.840 -0.088 0.000 0.752 158 L CB -1.134 40.889 42.059 -0.060 0.000 0.891 158 L HN 0.217 nan 8.230 nan 0.000 0.432 159 G N -1.642 107.111 108.800 -0.079 0.000 2.650 159 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 159 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 159 G C 1.592 176.442 174.900 -0.084 0.000 1.136 159 G CA 0.324 45.403 45.100 -0.035 0.000 0.789 159 G HN 0.410 nan 8.290 nan 0.000 0.536 160 R N 0.407 120.798 120.500 -0.182 0.000 2.334 160 R HA 0.129 4.469 4.340 -0.000 0.000 0.216 160 R C 1.044 177.248 176.300 -0.160 0.000 0.905 160 R CA 0.348 56.329 56.100 -0.197 0.000 1.064 160 R CB 0.128 30.238 30.300 -0.316 0.000 1.046 160 R HN 0.328 nan 8.270 nan 0.000 0.508 161 T N -1.032 113.431 114.554 -0.151 0.000 2.937 161 T HA -0.065 4.285 4.350 -0.000 0.000 0.316 161 T C 1.525 176.132 174.700 -0.155 0.000 1.079 161 T CA 0.128 62.141 62.100 -0.145 0.000 1.131 161 T CB 1.468 70.243 68.868 -0.154 0.000 1.000 161 T HN 0.192 nan 8.240 nan 0.000 0.549 162 S N 2.730 118.349 115.700 -0.134 0.000 2.419 162 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 162 S C 1.891 176.409 174.600 -0.136 0.000 1.016 162 S CA 0.814 58.943 58.200 -0.118 0.000 0.974 162 S CB -0.858 62.284 63.200 -0.097 0.000 0.786 162 S HN 0.735 nan 8.310 nan 0.000 0.492 163 I N 1.342 121.816 120.570 -0.159 0.000 2.142 163 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 163 I C 2.524 178.488 176.117 -0.255 0.000 1.078 163 I CA 1.224 62.418 61.300 -0.177 0.000 1.343 163 I CB -0.538 37.360 38.000 -0.170 0.000 1.046 163 I HN 0.201 nan 8.210 nan 0.000 0.405 164 V N 0.745 120.451 119.914 -0.346 0.000 2.358 164 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 164 V C 2.444 178.130 176.094 -0.679 0.000 1.047 164 V CA 1.699 63.624 62.300 -0.626 0.000 1.035 164 V CB -0.694 30.694 31.823 -0.724 0.000 0.658 164 V HN 0.359 nan 8.190 nan 0.000 0.452 165 K N 0.253 120.449 120.400 -0.341 0.000 2.063 165 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 165 K C 2.356 178.947 176.600 -0.014 0.000 1.048 165 K CA 1.854 58.100 56.287 -0.069 0.000 0.928 165 K CB -0.360 32.135 32.500 -0.008 0.000 0.713 165 K HN 0.434 nan 8.250 nan 0.000 0.442 166 S N 0.975 116.628 115.700 -0.078 0.000 2.402 166 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 166 S C 2.130 176.705 174.600 -0.041 0.000 1.021 166 S CA 1.027 59.202 58.200 -0.042 0.000 0.974 166 S CB -0.120 63.044 63.200 -0.059 0.000 0.800 166 S HN 0.406 nan 8.310 nan 0.000 0.484 167 A N 1.316 124.061 122.820 -0.124 0.000 1.902 167 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 167 A C 1.854 179.447 177.584 0.014 0.000 1.181 167 A CA 1.138 53.105 52.037 -0.116 0.000 0.623 167 A CB -0.799 18.056 19.000 -0.241 0.000 0.818 167 A HN 0.605 nan 8.150 nan 0.000 0.443 168 W N 0.376 121.657 121.300 -0.032 0.000 2.355 168 W HA -0.054 4.606 4.660 -0.000 0.000 0.309 168 W C 2.189 178.694 176.519 -0.023 0.000 1.206 168 W CA 1.089 58.418 57.345 -0.027 0.000 1.284 168 W CB -0.974 28.469 29.460 -0.027 0.000 1.145 168 W HN 0.387 nan 8.180 nan 0.000 0.502 169 E N 0.213 120.534 120.200 0.200 0.000 2.160 169 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 169 E C 1.996 178.638 176.600 0.070 0.000 0.991 169 E CA 1.413 57.878 56.400 0.107 0.000 0.810 169 E CB -0.337 29.403 29.700 0.068 0.000 0.742 169 E HN 0.488 nan 8.360 nan 0.000 0.466 170 R N -0.704 119.833 120.500 0.061 0.000 2.317 170 R HA 0.136 4.476 4.340 -0.000 0.000 0.208 170 R C 1.121 177.446 176.300 0.042 0.000 0.914 170 R CA 0.888 57.010 56.100 0.037 0.000 1.060 170 R CB 0.227 30.537 30.300 0.016 0.000 1.015 170 R HN 0.078 nan 8.270 nan 0.000 0.498 171 G N 0.841 109.684 108.800 0.071 0.000 2.144 171 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 171 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 171 G C -0.247 174.695 174.900 0.069 0.000 0.988 171 G CA 0.176 45.315 45.100 0.066 0.000 0.659 171 G HN 0.516 nan 8.290 nan 0.000 0.522 172 Q N 0.378 120.225 119.800 0.078 0.000 2.373 172 Q HA 0.427 4.767 4.340 -0.000 0.000 0.255 172 Q C 0.454 176.515 176.000 0.101 0.000 0.980 172 Q CA -0.282 55.554 55.803 0.055 0.000 0.882 172 Q CB 0.420 29.165 28.738 0.010 0.000 1.249 172 Q HN 0.323 nan 8.270 nan 0.000 0.438 173 K N 4.897 125.329 120.400 0.054 0.000 2.284 173 K HA 0.306 4.626 4.320 -0.000 0.000 0.287 173 K C -1.460 175.167 176.600 0.045 0.000 1.081 173 K CA -0.200 56.121 56.287 0.057 0.000 0.910 173 K CB 0.211 32.718 32.500 0.011 0.000 1.088 173 K HN 0.585 nan 8.250 nan 0.000 0.478 174 L N 3.944 125.253 121.223 0.143 0.000 2.516 174 L HA 0.312 4.652 4.340 -0.000 0.000 0.267 174 L C -1.309 175.707 176.870 0.243 0.000 0.957 174 L CA -0.339 54.581 54.840 0.134 0.000 0.860 174 L CB 2.161 44.267 42.059 0.077 0.000 1.265 174 L HN 0.838 nan 8.230 nan 0.000 0.403 175 S N 5.183 120.967 115.700 0.140 0.000 2.513 175 S HA 0.771 5.241 4.470 -0.000 0.000 0.299 175 S C -0.918 173.717 174.600 0.060 0.000 1.087 175 S CA -0.815 57.460 58.200 0.124 0.000 1.012 175 S CB 1.998 65.277 63.200 0.133 0.000 1.044 175 S HN 0.525 nan 8.310 nan 0.000 0.485 176 L N 3.900 125.093 121.223 -0.050 0.000 2.322 176 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 176 L C -0.070 176.629 176.870 -0.285 0.000 1.014 176 L CA -0.752 54.054 54.840 -0.058 0.000 0.815 176 L CB 1.219 43.312 42.059 0.058 0.000 1.247 176 L HN 0.718 nan 8.230 nan 0.000 0.421 177 H N 1.462 120.502 119.070 -0.049 0.000 2.747 177 H HA 0.625 5.181 4.556 -0.000 0.000 0.371 177 H C -0.494 174.657 175.328 -0.296 0.000 1.161 177 H CA -0.873 55.086 56.048 -0.148 0.000 1.167 177 H CB 2.711 32.279 29.762 -0.324 0.000 1.732 177 H HN 0.740 nan 8.280 nan 0.000 0.544 178 G N 1.620 110.368 108.800 -0.086 0.000 2.753 178 G HA2 0.374 4.334 3.960 -0.000 0.000 0.282 178 G HA3 0.374 4.334 3.960 -0.000 0.000 0.282 178 G C -1.591 173.395 174.900 0.144 0.000 1.512 178 G CA -0.456 44.595 45.100 -0.081 0.000 1.076 178 G HN 0.304 nan 8.290 nan 0.000 0.545 179 W N 1.215 122.508 121.300 -0.012 0.000 2.850 179 W HA 0.749 5.409 4.660 -0.000 0.000 0.349 179 W C -0.716 175.818 176.519 0.025 0.000 1.133 179 W CA -1.348 56.002 57.345 0.009 0.000 1.117 179 W CB 1.875 31.332 29.460 -0.005 0.000 1.442 179 W HN 0.308 nan 8.180 nan 0.000 0.575 180 V N 1.904 122.012 119.914 0.323 0.000 2.577 180 V HA 0.313 4.433 4.120 -0.000 0.000 0.303 180 V C -1.058 175.220 176.094 0.308 0.000 1.042 180 V CA -1.035 61.416 62.300 0.251 0.000 0.872 180 V CB 1.933 33.841 31.823 0.143 0.000 0.998 180 V HN 0.360 nan 8.190 nan 0.000 0.423 181 F N 4.121 124.198 119.950 0.212 0.000 2.411 181 F HA 0.486 5.013 4.527 -0.000 0.000 0.355 181 F C 0.195 176.099 175.800 0.174 0.000 1.117 181 F CA -0.129 57.994 58.000 0.206 0.000 1.139 181 F CB 0.883 40.029 39.000 0.244 0.000 1.120 181 F HN 0.507 nan 8.300 nan 0.000 0.493 182 D N 5.906 125.990 120.400 -0.527 0.000 2.412 182 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 182 D C 0.624 176.445 176.300 -0.799 0.000 1.093 182 D CA 0.067 53.788 54.000 -0.465 0.000 0.850 182 D CB 1.837 42.527 40.800 -0.183 0.000 1.046 182 D HN 0.524 nan 8.370 nan 0.000 0.507 183 V N 4.941 124.502 119.914 -0.588 0.000 3.305 183 V HA -0.087 4.033 4.120 -0.000 0.000 0.269 183 V C 1.345 177.347 176.094 -0.154 0.000 1.157 183 V CA 1.132 63.211 62.300 -0.368 0.000 1.157 183 V CB -0.373 31.444 31.823 -0.010 0.000 0.772 183 V HN 0.482 nan 8.190 nan 0.000 0.498 184 N N 1.309 119.932 118.700 -0.129 0.000 2.376 184 N HA -0.057 4.683 4.740 -0.000 0.000 0.177 184 N C 1.016 176.519 175.510 -0.012 0.000 1.024 184 N CA 1.547 54.569 53.050 -0.046 0.000 0.893 184 N CB 0.095 38.562 38.487 -0.033 0.000 0.980 184 N HN 0.817 nan 8.380 nan 0.000 0.439 185 D N -1.948 118.451 120.400 -0.001 0.000 2.502 185 D HA 0.144 4.784 4.640 -0.000 0.000 0.232 185 D C 1.055 177.392 176.300 0.062 0.000 1.137 185 D CA 0.403 54.485 54.000 0.136 0.000 0.827 185 D CB -0.043 40.929 40.800 0.287 0.000 1.141 185 D HN 0.102 nan 8.370 nan 0.000 0.517 186 G N -0.018 108.710 108.800 -0.119 0.000 2.137 186 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 186 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 186 G C -0.403 174.366 174.900 -0.217 0.000 1.002 186 G CA 0.001 45.001 45.100 -0.166 0.000 0.702 186 G HN 0.288 nan 8.290 nan 0.000 0.515 187 F N -0.223 119.709 119.950 -0.029 0.000 2.480 187 F HA 0.695 5.222 4.527 -0.000 0.000 0.329 187 F C 0.870 176.720 175.800 0.082 0.000 1.091 187 F CA -1.122 56.904 58.000 0.042 0.000 0.972 187 F CB 1.392 40.380 39.000 -0.020 0.000 1.150 187 F HN -0.054 nan 8.300 nan 0.000 0.467 188 L N 3.330 124.730 121.223 0.295 0.000 2.371 188 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 188 L C -0.369 176.525 176.870 0.039 0.000 1.124 188 L CA -0.767 54.192 54.840 0.198 0.000 0.816 188 L CB 1.378 43.475 42.059 0.062 0.000 1.129 188 L HN 0.469 nan 8.230 nan 0.000 0.448 189 V N 1.959 121.893 119.914 0.033 0.000 2.612 189 V HA 0.352 4.471 4.120 -0.000 0.000 0.301 189 V C -0.989 175.120 176.094 0.025 0.000 1.059 189 V CA -0.677 61.614 62.300 -0.015 0.000 0.886 189 V CB 1.938 33.771 31.823 0.016 0.000 1.007 189 V HN 0.765 nan 8.190 nan 0.000 0.426 190 D N 4.649 125.029 120.400 -0.032 0.000 2.350 190 D HA 0.292 4.931 4.640 -0.000 0.000 0.249 190 D C 0.706 177.098 176.300 0.153 0.000 1.119 190 D CA 0.106 54.188 54.000 0.137 0.000 0.886 190 D CB 1.827 42.679 40.800 0.087 0.000 1.195 190 D HN 0.615 nan 8.370 nan 0.000 0.437 191 Q N 2.338 122.263 119.800 0.210 0.000 2.392 191 Q HA 0.188 4.528 4.340 -0.000 0.000 0.203 191 Q C 1.307 177.367 176.000 0.100 0.000 0.917 191 Q CA 0.738 56.616 55.803 0.125 0.000 0.939 191 Q CB 0.681 29.488 28.738 0.114 0.000 1.063 191 Q HN 0.841 nan 8.270 nan 0.000 0.516 192 G N 0.293 109.171 108.800 0.130 0.000 2.176 192 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 192 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 192 G C 0.110 175.063 174.900 0.089 0.000 0.979 192 G CA 0.288 45.446 45.100 0.096 0.000 0.641 192 G HN 0.204 nan 8.290 nan 0.000 0.530 193 V N 1.987 121.964 119.914 0.106 0.000 2.364 193 V HA 0.777 4.897 4.120 -0.000 0.000 0.272 193 V C 0.390 176.542 176.094 0.097 0.000 1.036 193 V CA -0.184 62.183 62.300 0.111 0.000 0.880 193 V CB 1.534 33.445 31.823 0.148 0.000 0.991 193 V HN 0.396 nan 8.190 nan 0.000 0.460 194 M N 4.790 124.432 119.600 0.071 0.000 2.271 194 M HA 0.749 5.229 4.480 -0.000 0.000 0.285 194 M C -1.199 175.106 176.300 0.008 0.000 1.059 194 M CA -0.365 54.942 55.300 0.012 0.000 0.940 194 M CB 1.988 34.608 32.600 0.034 0.000 1.636 194 M HN 0.715 nan 8.290 nan 0.000 0.460 195 A N 2.859 125.682 122.820 0.006 0.000 2.374 195 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 195 A C 0.242 177.834 177.584 0.014 0.000 1.053 195 A CA -0.263 51.784 52.037 0.017 0.000 0.726 195 A CB 0.900 19.996 19.000 0.160 0.000 1.229 195 A HN 0.873 nan 8.150 nan 0.000 0.431 196 T N -1.976 112.455 114.554 -0.206 0.000 3.091 196 T HA 0.504 4.854 4.350 -0.000 0.000 0.277 196 T C 0.308 174.421 174.700 -0.979 0.000 0.996 196 T CA 0.527 62.472 62.100 -0.259 0.000 0.897 196 T CB -0.733 68.055 68.868 -0.133 0.000 1.109 196 T HN 1.953 nan 8.240 nan 0.000 0.534 197 S N -0.761 114.016 115.700 -1.538 0.000 2.627 197 S HA 0.564 5.034 4.470 -0.000 0.000 0.268 197 S C 0.141 174.029 174.600 -1.187 0.000 1.130 197 S CA -0.883 56.319 58.200 -1.664 0.000 0.819 197 S CB 1.746 64.522 63.200 -0.707 0.000 1.100 197 S HN -0.078 nan 8.310 nan 0.000 0.465 198 R N 0.812 120.967 120.500 -0.575 0.000 2.075 198 R HA 0.087 4.427 4.340 -0.000 0.000 0.232 198 R C 1.630 177.881 176.300 -0.082 0.000 1.126 198 R CA 2.140 58.176 56.100 -0.106 0.000 0.963 198 R CB -1.379 28.958 30.300 0.061 0.000 0.858 198 R HN 0.847 nan 8.270 nan 0.000 0.435 199 E N -0.864 119.266 120.200 -0.117 0.000 2.077 199 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 199 E C 1.824 178.392 176.600 -0.052 0.000 0.989 199 E CA 2.118 58.482 56.400 -0.059 0.000 0.800 199 E CB -0.403 29.258 29.700 -0.066 0.000 0.746 199 E HN 0.563 nan 8.360 nan 0.000 0.452 200 T N -0.736 113.744 114.554 -0.123 0.000 2.995 200 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 200 T C 1.820 176.509 174.700 -0.020 0.000 1.091 200 T CA 0.632 62.680 62.100 -0.086 0.000 1.128 200 T CB -0.198 68.585 68.868 -0.142 0.000 0.891 200 T HN 0.047 nan 8.240 nan 0.000 0.492 201 L N 1.097 122.312 121.223 -0.013 0.000 2.027 201 L HA 0.027 4.367 4.340 -0.000 0.000 0.206 201 L C 2.639 179.656 176.870 0.245 0.000 1.074 201 L CA 1.806 56.731 54.840 0.142 0.000 0.745 201 L CB -0.652 41.520 42.059 0.189 0.000 0.898 201 L HN 0.041 nan 8.230 nan 0.000 0.433 202 E N 0.003 120.329 120.200 0.209 0.000 2.038 202 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 202 E C 2.312 179.021 176.600 0.181 0.000 1.000 202 E CA 1.954 58.505 56.400 0.253 0.000 0.803 202 E CB -0.371 29.432 29.700 0.170 0.000 0.750 202 E HN 0.588 nan 8.360 nan 0.000 0.448 203 I N 1.000 121.631 120.570 0.101 0.000 2.179 203 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 203 I C 2.535 178.683 176.117 0.051 0.000 1.088 203 I CA 1.550 62.884 61.300 0.056 0.000 1.357 203 I CB -0.336 37.679 38.000 0.025 0.000 1.051 203 I HN 0.078 nan 8.210 nan 0.000 0.409 204 S N -0.150 115.594 115.700 0.073 0.000 2.461 204 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 204 S C 2.090 176.740 174.600 0.082 0.000 1.005 204 S CA 0.439 58.677 58.200 0.064 0.000 0.942 204 S CB -0.637 62.603 63.200 0.066 0.000 0.776 204 S HN 0.533 nan 8.310 nan 0.000 0.514 205 Y N 2.393 122.694 120.300 0.002 0.000 2.153 205 Y HA 0.135 4.685 4.550 -0.000 0.000 0.289 205 Y C 2.489 178.326 175.900 -0.106 0.000 1.127 205 Y CA 1.483 59.537 58.100 -0.077 0.000 1.131 205 Y CB -0.500 37.834 38.460 -0.210 0.000 0.995 205 Y HN 0.116 nan 8.280 nan 0.000 0.505 206 R N 1.045 121.429 120.500 -0.194 0.000 2.091 206 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 206 R C 1.902 178.074 176.300 -0.214 0.000 1.136 206 R CA 1.794 57.742 56.100 -0.253 0.000 0.959 206 R CB -0.791 29.473 30.300 -0.059 0.000 0.856 206 R HN 0.414 nan 8.270 nan 0.000 0.437 207 N N -0.091 118.536 118.700 -0.122 0.000 2.142 207 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 207 N C 1.478 176.923 175.510 -0.108 0.000 1.023 207 N CA 1.571 54.568 53.050 -0.087 0.000 0.852 207 N CB -0.444 38.018 38.487 -0.040 0.000 0.998 207 N HN 0.272 nan 8.380 nan 0.000 0.424 208 A N 1.199 123.941 122.820 -0.130 0.000 1.898 208 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 208 A C 2.041 179.524 177.584 -0.168 0.000 1.181 208 A CA 0.873 52.840 52.037 -0.116 0.000 0.620 208 A CB -0.430 18.524 19.000 -0.076 0.000 0.819 208 A HN 0.109 nan 8.150 nan 0.000 0.442 209 I N 0.094 120.492 120.570 -0.286 0.000 2.286 209 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 209 I C 2.877 178.900 176.117 -0.156 0.000 1.115 209 I CA 1.378 62.516 61.300 -0.269 0.000 1.392 209 I CB -1.617 36.148 38.000 -0.392 0.000 1.065 209 I HN 0.367 nan 8.210 nan 0.000 0.418 210 A N 0.767 123.503 122.820 -0.140 0.000 1.873 210 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 210 A C 2.511 180.055 177.584 -0.066 0.000 1.186 210 A CA 1.337 53.324 52.037 -0.084 0.000 0.616 210 A CB -0.540 18.416 19.000 -0.073 0.000 0.823 210 A HN 0.274 nan 8.150 nan 0.000 0.442 211 R N -0.579 119.879 120.500 -0.069 0.000 2.073 211 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 211 R C 1.900 178.168 176.300 -0.054 0.000 1.134 211 R CA 1.407 57.476 56.100 -0.052 0.000 0.952 211 R CB -0.356 29.917 30.300 -0.045 0.000 0.850 211 R HN 0.384 nan 8.270 nan 0.000 0.433 212 L N 0.429 121.610 121.223 -0.070 0.000 2.275 212 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 212 L C 1.808 178.640 176.870 -0.063 0.000 1.119 212 L CA 1.424 56.221 54.840 -0.071 0.000 0.790 212 L CB -0.761 41.240 42.059 -0.097 0.000 0.919 212 L HN 0.172 nan 8.230 nan 0.000 0.443 213 S N -0.498 115.168 115.700 -0.057 0.000 2.522 213 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 213 S C 1.173 175.753 174.600 -0.032 0.000 0.986 213 S CA 0.219 58.397 58.200 -0.036 0.000 0.929 213 S CB 0.100 63.289 63.200 -0.019 0.000 0.769 213 S HN 0.210 nan 8.310 nan 0.000 0.529 214 I N 0.000 120.549 120.570 -0.034 0.000 2.984 214 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 214 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 214 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494