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 2c23_1_A DATA FIRST_RESID 3 DATA SEQUENCE MDKSELVQKA KLAEQAERYD DMAAAMKAVT EQGHELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VISSIEQKXX XXXKKQQMGK EYREKIEAEL QDICNDVLEL DATA SEQUENCE LDKYLIPNAT QPESKVFYLK MKGDYFRYLS EVASGDNKQT TVSNSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLNEES YKDSTLIMQL LRDNLTLWTS 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.301 176.300 0.002 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 3 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 4 D N 1.207 121.609 120.400 0.003 0.000 2.378 4 D HA 0.046 4.681 4.640 -0.008 0.000 0.238 4 D C 1.160 177.465 176.300 0.008 0.000 1.180 4 D CA 0.017 54.022 54.000 0.007 0.000 0.895 4 D CB 1.463 42.266 40.800 0.004 0.000 1.192 4 D HN 0.371 nan 8.370 nan 0.000 0.438 5 K N 0.557 120.967 120.400 0.016 0.000 2.209 5 K HA -0.150 4.166 4.320 -0.008 0.000 0.204 5 K C 1.641 178.247 176.600 0.009 0.000 1.048 5 K CA 1.132 57.430 56.287 0.018 0.000 0.940 5 K CB 0.092 32.613 32.500 0.034 0.000 0.729 5 K HN 0.431 nan 8.250 nan 0.000 0.451 6 S N 0.564 116.267 115.700 0.005 0.000 2.387 6 S HA -0.108 4.357 4.470 -0.008 0.000 0.226 6 S C 1.650 176.251 174.600 0.002 0.000 1.026 6 S CA 0.765 58.966 58.200 0.002 0.000 0.972 6 S CB -0.210 62.989 63.200 -0.000 0.000 0.814 6 S HN 0.370 nan 8.310 nan 0.000 0.477 7 E N 1.816 122.017 120.200 0.001 0.000 2.012 7 E HA -0.089 4.257 4.350 -0.008 0.000 0.197 7 E C 2.088 178.688 176.600 -0.001 0.000 1.007 7 E CA 1.423 57.823 56.400 -0.001 0.000 0.816 7 E CB -0.566 29.133 29.700 -0.001 0.000 0.762 7 E HN 0.424 nan 8.360 nan 0.000 0.451 8 L N 0.847 122.069 121.223 -0.001 0.000 2.137 8 L HA -0.233 4.103 4.340 -0.008 0.000 0.213 8 L C 2.411 179.283 176.870 0.003 0.000 1.085 8 L CA 0.797 55.636 54.840 -0.001 0.000 0.760 8 L CB -0.445 41.613 42.059 -0.002 0.000 0.893 8 L HN 0.059 nan 8.230 nan 0.000 0.434 9 V N -1.469 118.448 119.914 0.005 0.000 2.649 9 V HA -0.168 3.948 4.120 -0.008 0.000 0.248 9 V C 2.283 178.381 176.094 0.007 0.000 1.054 9 V CA 1.091 63.397 62.300 0.010 0.000 1.073 9 V CB -0.168 31.662 31.823 0.011 0.000 0.699 9 V HN 0.353 nan 8.190 nan 0.000 0.463 10 Q N 1.278 121.080 119.800 0.002 0.000 2.016 10 Q HA -0.187 4.148 4.340 -0.008 0.000 0.200 10 Q C 2.205 178.203 176.000 -0.005 0.000 0.978 10 Q CA 2.094 57.897 55.803 -0.001 0.000 0.833 10 Q CB -0.492 28.245 28.738 -0.002 0.000 0.895 10 Q HN 0.606 nan 8.270 nan 0.000 0.427 11 K N -0.548 119.848 120.400 -0.007 0.000 2.052 11 K HA -0.254 4.061 4.320 -0.008 0.000 0.215 11 K C 1.823 178.414 176.600 -0.015 0.000 1.053 11 K CA 1.968 58.248 56.287 -0.013 0.000 0.934 11 K CB -0.471 32.022 32.500 -0.012 0.000 0.717 11 K HN 0.227 nan 8.250 nan 0.000 0.450 12 A N 0.744 123.561 122.820 -0.006 0.000 1.930 12 A HA -0.146 4.170 4.320 -0.008 0.000 0.217 12 A C 1.918 179.502 177.584 0.001 0.000 1.175 12 A CA 1.722 53.759 52.037 -0.000 0.000 0.627 12 A CB -0.344 18.666 19.000 0.018 0.000 0.815 12 A HN 0.386 nan 8.150 nan 0.000 0.443 13 K N -0.504 119.898 120.400 0.004 0.000 2.148 13 K HA 0.025 4.340 4.320 -0.008 0.000 0.204 13 K C 1.777 178.371 176.600 -0.011 0.000 1.050 13 K CA 1.048 57.339 56.287 0.006 0.000 0.942 13 K CB -0.285 32.220 32.500 0.009 0.000 0.724 13 K HN 0.467 nan 8.250 nan 0.000 0.446 14 L N 0.355 121.566 121.223 -0.021 0.000 2.007 14 L HA -0.147 4.189 4.340 -0.008 0.000 0.205 14 L C 2.579 179.411 176.870 -0.064 0.000 1.073 14 L CA 1.173 55.992 54.840 -0.035 0.000 0.744 14 L CB -0.710 41.331 42.059 -0.030 0.000 0.898 14 L HN 0.156 nan 8.230 nan 0.000 0.435 15 A N 0.093 122.870 122.820 -0.072 0.000 1.909 15 A HA -0.376 3.939 4.320 -0.008 0.000 0.221 15 A C 2.230 179.692 177.584 -0.203 0.000 1.223 15 A CA 2.545 54.510 52.037 -0.121 0.000 0.658 15 A CB -0.928 18.015 19.000 -0.094 0.000 0.831 15 A HN 0.540 nan 8.150 nan 0.000 0.462 16 E N -1.266 118.852 120.200 -0.137 0.000 2.049 16 E HA -0.292 4.053 4.350 -0.008 0.000 0.198 16 E C 2.255 178.767 176.600 -0.146 0.000 1.007 16 E CA 1.581 57.898 56.400 -0.138 0.000 0.809 16 E CB -0.176 29.545 29.700 0.034 0.000 0.749 16 E HN 0.594 nan 8.360 nan 0.000 0.450 17 Q N -0.328 119.426 119.800 -0.077 0.000 2.096 17 Q HA -0.158 4.177 4.340 -0.008 0.000 0.204 17 Q C 2.006 177.952 176.000 -0.090 0.000 0.982 17 Q CA 1.574 57.343 55.803 -0.056 0.000 0.850 17 Q CB -0.405 28.313 28.738 -0.032 0.000 0.901 17 Q HN 0.398 nan 8.270 nan 0.000 0.422 18 A N 0.129 122.875 122.820 -0.123 0.000 2.167 18 A HA -0.072 4.244 4.320 -0.008 0.000 0.214 18 A C 0.468 177.940 177.584 -0.187 0.000 1.151 18 A CA 0.840 52.802 52.037 -0.125 0.000 0.735 18 A CB -0.054 18.883 19.000 -0.105 0.000 0.802 18 A HN 0.498 nan 8.150 nan 0.000 0.467 19 E N -2.035 117.959 120.200 -0.343 0.000 3.413 19 E HA -0.190 4.155 4.350 -0.008 0.000 0.300 19 E C -0.397 175.878 176.600 -0.543 0.000 0.891 19 E CA 0.498 56.574 56.400 -0.540 0.000 1.050 19 E CB -1.318 28.266 29.700 -0.192 0.000 1.534 19 E HN 0.725 nan 8.360 nan 0.000 0.436 20 R N 0.607 120.844 120.500 -0.440 0.000 2.565 20 R HA 0.212 4.547 4.340 -0.008 0.000 0.286 20 R C 0.108 176.248 176.300 -0.267 0.000 1.256 20 R CA -0.220 55.727 56.100 -0.255 0.000 1.238 20 R CB 0.110 30.324 30.300 -0.144 0.000 1.153 20 R HN 0.129 nan 8.270 nan 0.000 0.553 21 Y N 0.282 120.560 120.300 -0.036 0.000 2.544 21 Y HA -0.061 4.484 4.550 -0.008 0.000 0.286 21 Y C 1.503 177.341 175.900 -0.104 0.000 1.141 21 Y CA 0.553 58.617 58.100 -0.059 0.000 1.299 21 Y CB 0.185 38.618 38.460 -0.045 0.000 1.030 21 Y HN 0.459 nan 8.280 nan 0.000 0.543 22 D N 0.070 120.491 120.400 0.035 0.000 2.183 22 D HA -0.137 4.498 4.640 -0.008 0.000 0.203 22 D C 1.100 177.364 176.300 -0.060 0.000 0.969 22 D CA 1.159 55.137 54.000 -0.036 0.000 0.842 22 D CB 0.068 40.858 40.800 -0.016 0.000 0.957 22 D HN 0.369 nan 8.370 nan 0.000 0.484 23 D N 0.596 120.967 120.400 -0.047 0.000 2.091 23 D HA -0.093 4.543 4.640 -0.008 0.000 0.199 23 D C 2.031 178.302 176.300 -0.047 0.000 0.980 23 D CA 0.434 54.405 54.000 -0.048 0.000 0.831 23 D CB -0.312 40.455 40.800 -0.055 0.000 0.987 23 D HN 0.103 nan 8.370 nan 0.000 0.460 24 M N 0.337 119.912 119.600 -0.042 0.000 2.144 24 M HA -0.208 4.267 4.480 -0.008 0.000 0.260 24 M C 1.850 178.133 176.300 -0.029 0.000 1.067 24 M CA 1.692 56.986 55.300 -0.011 0.000 1.095 24 M CB 0.096 32.726 32.600 0.051 0.000 1.365 24 M HN 0.028 nan 8.290 nan 0.000 0.406 25 A N -0.136 122.613 122.820 -0.118 0.000 1.897 25 A HA 0.071 4.386 4.320 -0.008 0.000 0.215 25 A C 2.270 179.762 177.584 -0.154 0.000 1.181 25 A CA 1.477 53.329 52.037 -0.309 0.000 0.620 25 A CB -1.025 17.499 19.000 -0.792 0.000 0.821 25 A HN 0.623 nan 8.150 nan 0.000 0.443 26 A N 0.061 122.820 122.820 -0.102 0.000 1.933 26 A HA 0.147 4.463 4.320 -0.008 0.000 0.218 26 A C 2.473 180.053 177.584 -0.006 0.000 1.175 26 A CA 2.071 54.091 52.037 -0.029 0.000 0.628 26 A CB -0.974 18.010 19.000 -0.026 0.000 0.814 26 A HN 0.993 nan 8.150 nan 0.000 0.444 27 A N -0.685 122.127 122.820 -0.012 0.000 1.865 27 A HA -0.154 4.162 4.320 -0.008 0.000 0.217 27 A C 2.121 179.713 177.584 0.013 0.000 1.191 27 A CA 2.221 54.257 52.037 -0.002 0.000 0.623 27 A CB -0.506 18.492 19.000 -0.003 0.000 0.826 27 A HN 0.413 nan 8.150 nan 0.000 0.444 28 M N -0.208 119.412 119.600 0.034 0.000 2.159 28 M HA -0.077 4.399 4.480 -0.008 0.000 0.263 28 M C 1.986 178.325 176.300 0.065 0.000 1.063 28 M CA 1.824 57.161 55.300 0.062 0.000 1.110 28 M CB -1.243 31.424 32.600 0.110 0.000 1.374 28 M HN 0.614 nan 8.290 nan 0.000 0.411 29 K N 0.224 120.684 120.400 0.100 0.000 2.147 29 K HA -0.061 4.254 4.320 -0.008 0.000 0.205 29 K C 1.891 178.481 176.600 -0.017 0.000 1.049 29 K CA 1.332 57.668 56.287 0.081 0.000 0.936 29 K CB 0.048 32.641 32.500 0.156 0.000 0.722 29 K HN 0.206 nan 8.250 nan 0.000 0.446 30 A N 0.768 123.579 122.820 -0.016 0.000 1.854 30 A HA -0.075 4.240 4.320 -0.008 0.000 0.214 30 A C 2.228 179.766 177.584 -0.078 0.000 1.192 30 A CA 1.419 53.429 52.037 -0.045 0.000 0.611 30 A CB -0.766 18.220 19.000 -0.024 0.000 0.832 30 A HN 0.136 nan 8.150 nan 0.000 0.442 31 V N 0.267 120.153 119.914 -0.048 0.000 2.278 31 V HA -0.289 3.826 4.120 -0.008 0.000 0.251 31 V C 2.711 178.738 176.094 -0.111 0.000 1.062 31 V CA 2.619 64.890 62.300 -0.048 0.000 1.038 31 V CB -1.264 30.553 31.823 -0.009 0.000 0.646 31 V HN 0.639 nan 8.190 nan 0.000 0.447 32 T N -0.987 113.482 114.554 -0.142 0.000 2.962 32 T HA -0.147 4.198 4.350 -0.008 0.000 0.270 32 T C 1.631 175.967 174.700 -0.606 0.000 1.088 32 T CA 1.182 63.124 62.100 -0.262 0.000 1.127 32 T CB -0.193 68.561 68.868 -0.192 0.000 0.883 32 T HN 0.596 nan 8.240 nan 0.000 0.493 33 E N 0.761 120.636 120.200 -0.543 0.000 2.442 33 E HA 0.028 4.373 4.350 -0.008 0.000 0.195 33 E C 2.027 178.327 176.600 -0.501 0.000 1.030 33 E CA 0.136 56.092 56.400 -0.740 0.000 0.869 33 E CB 0.055 29.565 29.700 -0.316 0.000 0.857 33 E HN 0.539 nan 8.360 nan 0.000 0.505 34 Q N -0.368 119.219 119.800 -0.354 0.000 2.500 34 Q HA -0.038 4.297 4.340 -0.008 0.000 0.213 34 Q C 1.108 176.833 176.000 -0.458 0.000 0.974 34 Q CA 0.625 56.242 55.803 -0.310 0.000 0.918 34 Q CB 0.206 28.826 28.738 -0.196 0.000 0.980 34 Q HN 0.388 nan 8.270 nan 0.000 0.505 35 G N 0.852 109.389 108.800 -0.438 0.000 2.153 35 G HA2 -0.292 3.664 3.960 -0.008 0.000 0.252 35 G HA3 -0.292 3.664 3.960 -0.008 0.000 0.252 35 G C -0.403 174.370 174.900 -0.210 0.000 0.994 35 G CA 0.316 45.262 45.100 -0.256 0.000 0.698 35 G HN 0.517 nan 8.290 nan 0.000 0.521 36 H N -0.243 118.798 119.070 -0.048 0.000 2.482 36 H HA 0.515 5.070 4.556 -0.001 0.000 0.344 36 H C 0.479 175.803 175.328 -0.008 0.000 1.151 36 H CA -0.352 55.686 56.048 -0.016 0.000 1.300 36 H CB 1.044 30.795 29.762 -0.019 0.000 1.494 36 H HN 0.347 nan 8.280 nan 0.000 0.542 37 E N 2.405 122.696 120.200 0.152 0.000 2.417 37 E HA 0.013 4.358 4.350 -0.008 0.000 0.261 37 E C -0.482 176.178 176.600 0.100 0.000 1.000 37 E CA -0.398 56.066 56.400 0.108 0.000 0.919 37 E CB 0.472 30.230 29.700 0.098 0.000 0.955 37 E HN 0.352 nan 8.360 nan 0.000 0.455 38 L N 3.904 125.190 121.223 0.105 0.000 2.456 38 L HA 0.025 4.361 4.340 -0.008 0.000 0.272 38 L C 1.089 178.000 176.870 0.069 0.000 1.189 38 L CA -0.121 54.773 54.840 0.090 0.000 0.846 38 L CB 0.740 42.874 42.059 0.125 0.000 1.111 38 L HN 0.708 nan 8.230 nan 0.000 0.475 39 S N 2.203 117.924 115.700 0.034 0.000 2.634 39 S HA 0.017 4.482 4.470 -0.008 0.000 0.254 39 S C 0.941 175.528 174.600 -0.021 0.000 1.299 39 S CA -0.194 58.010 58.200 0.006 0.000 0.974 39 S CB 0.526 63.725 63.200 -0.001 0.000 1.001 39 S HN 0.642 nan 8.310 nan 0.000 0.584 40 N N 0.706 119.376 118.700 -0.049 0.000 2.188 40 N HA -0.034 4.702 4.740 -0.008 0.000 0.184 40 N C 1.722 177.181 175.510 -0.086 0.000 1.018 40 N CA 1.450 54.440 53.050 -0.101 0.000 0.858 40 N CB -0.446 37.989 38.487 -0.087 0.000 0.989 40 N HN 0.811 nan 8.380 nan 0.000 0.426 41 E N 1.039 121.215 120.200 -0.039 0.000 2.028 41 E HA -0.146 4.199 4.350 -0.008 0.000 0.190 41 E C 1.303 177.904 176.600 0.001 0.000 0.984 41 E CA 0.793 57.183 56.400 -0.017 0.000 0.800 41 E CB 0.094 29.792 29.700 -0.003 0.000 0.758 41 E HN 0.379 nan 8.360 nan 0.000 0.448 42 E N 0.711 120.917 120.200 0.010 0.000 2.068 42 E HA -0.303 4.042 4.350 -0.008 0.000 0.207 42 E C 2.328 178.958 176.600 0.050 0.000 1.032 42 E CA 1.331 57.751 56.400 0.032 0.000 0.839 42 E CB -0.485 29.235 29.700 0.034 0.000 0.758 42 E HN 0.200 nan 8.360 nan 0.000 0.457 43 R N 0.884 121.405 120.500 0.035 0.000 2.113 43 R HA -0.203 4.132 4.340 -0.008 0.000 0.244 43 R C 1.890 178.204 176.300 0.024 0.000 1.142 43 R CA 1.906 58.033 56.100 0.044 0.000 0.953 43 R CB -0.171 30.060 30.300 -0.115 0.000 0.860 43 R HN 0.129 nan 8.270 nan 0.000 0.438 44 N N 0.469 119.148 118.700 -0.034 0.000 2.331 44 N HA -0.080 4.655 4.740 -0.008 0.000 0.180 44 N C 1.794 177.367 175.510 0.104 0.000 1.019 44 N CA 0.844 53.905 53.050 0.017 0.000 0.881 44 N CB -0.116 38.363 38.487 -0.014 0.000 0.972 44 N HN 0.276 nan 8.380 nan 0.000 0.435 45 L N 0.067 121.346 121.223 0.093 0.000 1.988 45 L HA -0.120 4.215 4.340 -0.008 0.000 0.207 45 L C 2.259 179.223 176.870 0.157 0.000 1.071 45 L CA 0.731 55.640 54.840 0.114 0.000 0.744 45 L CB -0.658 41.453 42.059 0.086 0.000 0.893 45 L HN 0.124 nan 8.230 nan 0.000 0.433 46 L N -0.315 121.012 121.223 0.173 0.000 2.021 46 L HA -0.308 4.028 4.340 -0.008 0.000 0.215 46 L C 2.792 179.857 176.870 0.325 0.000 1.074 46 L CA 2.219 57.208 54.840 0.250 0.000 0.760 46 L CB -0.484 41.714 42.059 0.231 0.000 0.889 46 L HN 0.208 nan 8.230 nan 0.000 0.433 47 S N -1.731 114.155 115.700 0.309 0.000 2.368 47 S HA -0.130 4.335 4.470 -0.008 0.000 0.224 47 S C 1.883 176.658 174.600 0.291 0.000 1.029 47 S CA 1.308 59.721 58.200 0.354 0.000 0.988 47 S CB -0.326 63.157 63.200 0.471 0.000 0.838 47 S HN 0.328 nan 8.310 nan 0.000 0.462 48 V N 2.153 122.200 119.914 0.221 0.000 2.307 48 V HA -0.092 4.023 4.120 -0.008 0.000 0.245 48 V C 2.838 178.991 176.094 0.099 0.000 1.045 48 V CA 1.644 64.030 62.300 0.144 0.000 1.024 48 V CB -1.402 30.496 31.823 0.126 0.000 0.651 48 V HN 0.594 nan 8.190 nan 0.000 0.449 49 A N -0.685 122.219 122.820 0.140 0.000 1.849 49 A HA -0.294 4.021 4.320 -0.008 0.000 0.217 49 A C 2.094 179.690 177.584 0.020 0.000 1.202 49 A CA 2.387 54.484 52.037 0.099 0.000 0.629 49 A CB -1.041 17.999 19.000 0.067 0.000 0.834 49 A HN 0.555 nan 8.150 nan 0.000 0.447 50 Y N 0.416 120.776 120.300 0.100 0.000 2.274 50 Y HA -0.203 4.343 4.550 -0.006 0.000 0.290 50 Y C 2.464 178.461 175.900 0.162 0.000 1.145 50 Y CA 1.920 60.089 58.100 0.115 0.000 1.203 50 Y CB -0.102 38.405 38.460 0.078 0.000 0.984 50 Y HN 0.461 nan 8.280 nan 0.000 0.533 51 K N 0.365 120.936 120.400 0.286 0.000 2.103 51 K HA -0.212 4.103 4.320 -0.008 0.000 0.207 51 K C 1.458 178.055 176.600 -0.005 0.000 1.048 51 K CA 1.839 58.232 56.287 0.177 0.000 0.930 51 K CB -0.278 32.304 32.500 0.137 0.000 0.716 51 K HN 0.338 nan 8.250 nan 0.000 0.444 52 N N 0.712 119.325 118.700 -0.145 0.000 2.216 52 N HA -0.101 4.635 4.740 -0.008 0.000 0.183 52 N C 2.003 177.399 175.510 -0.191 0.000 1.017 52 N CA 1.094 53.939 53.050 -0.342 0.000 0.861 52 N CB -0.086 37.800 38.487 -1.003 0.000 0.986 52 N HN 0.023 nan 8.380 nan 0.000 0.428 53 V N 1.183 121.043 119.914 -0.089 0.000 2.220 53 V HA -0.172 3.943 4.120 -0.008 0.000 0.246 53 V C 2.409 178.513 176.094 0.018 0.000 1.049 53 V CA 1.422 63.716 62.300 -0.010 0.000 1.003 53 V CB -0.595 31.204 31.823 -0.039 0.000 0.634 53 V HN 0.085 nan 8.190 nan 0.000 0.444 54 V N 0.601 120.556 119.914 0.069 0.000 2.515 54 V HA -0.111 4.005 4.120 -0.008 0.000 0.250 54 V C 2.460 178.492 176.094 -0.104 0.000 1.058 54 V CA 2.105 64.420 62.300 0.026 0.000 1.064 54 V CB -0.655 31.243 31.823 0.124 0.000 0.675 54 V HN 0.624 nan 8.190 nan 0.000 0.461 55 G N -0.663 108.065 108.800 -0.121 0.000 2.485 55 G HA2 -0.257 3.699 3.960 -0.008 0.000 0.221 55 G HA3 -0.257 3.699 3.960 -0.008 0.000 0.221 55 G C 1.666 176.512 174.900 -0.091 0.000 1.115 55 G CA 1.076 46.086 45.100 -0.150 0.000 0.751 55 G HN 0.716 nan 8.290 nan 0.000 0.567 56 A N 0.363 123.151 122.820 -0.053 0.000 1.930 56 A HA 0.167 4.482 4.320 -0.008 0.000 0.215 56 A C 2.490 180.076 177.584 0.003 0.000 1.176 56 A CA 1.508 53.538 52.037 -0.012 0.000 0.632 56 A CB -0.181 18.826 19.000 0.013 0.000 0.819 56 A HN 0.252 nan 8.150 nan 0.000 0.445 57 R N 0.008 120.503 120.500 -0.007 0.000 2.073 57 R HA 0.067 4.402 4.340 -0.008 0.000 0.229 57 R C 2.231 178.547 176.300 0.026 0.000 1.120 57 R CA 1.424 57.530 56.100 0.011 0.000 0.967 57 R CB -0.495 29.804 30.300 -0.001 0.000 0.862 57 R HN 0.546 nan 8.270 nan 0.000 0.436 58 R N -0.329 120.139 120.500 -0.053 0.000 2.083 58 R HA -0.133 4.202 4.340 -0.008 0.000 0.237 58 R C 2.373 178.717 176.300 0.073 0.000 1.137 58 R CA 1.845 57.914 56.100 -0.051 0.000 0.951 58 R CB -0.587 29.590 30.300 -0.205 0.000 0.851 58 R HN 0.246 nan 8.270 nan 0.000 0.434 59 S N 0.302 116.021 115.700 0.033 0.000 2.356 59 S HA -0.144 4.322 4.470 -0.008 0.000 0.223 59 S C 2.037 176.690 174.600 0.087 0.000 1.032 59 S CA 1.761 59.994 58.200 0.056 0.000 1.005 59 S CB -0.169 63.045 63.200 0.024 0.000 0.867 59 S HN 0.257 nan 8.310 nan 0.000 0.449 60 S N 0.335 116.083 115.700 0.080 0.000 2.365 60 S HA -0.173 4.293 4.470 -0.008 0.000 0.225 60 S C 1.208 175.872 174.600 0.107 0.000 1.039 60 S CA 1.590 59.837 58.200 0.079 0.000 1.033 60 S CB -0.800 62.433 63.200 0.055 0.000 0.887 60 S HN 0.800 nan 8.310 nan 0.000 0.447 61 W N 2.506 123.779 121.300 -0.044 0.000 2.318 61 W HA -0.168 4.488 4.660 -0.006 0.000 0.313 61 W C 2.404 178.916 176.519 -0.013 0.000 1.221 61 W CA 1.540 58.862 57.345 -0.039 0.000 1.266 61 W CB -0.269 29.165 29.460 -0.043 0.000 1.150 61 W HN 0.146 nan 8.180 nan 0.000 0.496 62 R N -0.527 120.135 120.500 0.270 0.000 2.083 62 R HA -0.186 4.149 4.340 -0.008 0.000 0.237 62 R C 2.071 178.347 176.300 -0.039 0.000 1.137 62 R CA 1.954 58.122 56.100 0.113 0.000 0.951 62 R CB -1.229 29.182 30.300 0.185 0.000 0.851 62 R HN 0.148 nan 8.270 nan 0.000 0.434 63 V N 1.603 121.517 119.914 0.000 0.000 2.231 63 V HA -0.293 3.822 4.120 -0.008 0.000 0.248 63 V C 2.275 178.334 176.094 -0.058 0.000 1.054 63 V CA 1.795 64.087 62.300 -0.014 0.000 1.015 63 V CB -0.394 31.442 31.823 0.021 0.000 0.638 63 V HN 0.274 nan 8.190 nan 0.000 0.444 64 I N -0.201 120.321 120.570 -0.081 0.000 2.335 64 I HA -0.171 3.995 4.170 -0.008 0.000 0.251 64 I C 2.482 178.462 176.117 -0.228 0.000 1.129 64 I CA 1.602 62.837 61.300 -0.107 0.000 1.402 64 I CB -1.391 36.560 38.000 -0.082 0.000 1.069 64 I HN 0.276 nan 8.210 nan 0.000 0.424 65 S N 0.096 115.560 115.700 -0.394 0.000 2.446 65 S HA -0.082 4.383 4.470 -0.008 0.000 0.225 65 S C 2.165 176.626 174.600 -0.231 0.000 1.016 65 S CA 1.138 59.069 58.200 -0.448 0.000 0.943 65 S CB -0.028 62.657 63.200 -0.859 0.000 0.786 65 S HN 0.583 nan 8.310 nan 0.000 0.508 66 S N 1.902 117.507 115.700 -0.158 0.000 2.368 66 S HA -0.029 4.436 4.470 -0.008 0.000 0.225 66 S C 1.807 176.368 174.600 -0.066 0.000 1.030 66 S CA 0.913 59.064 58.200 -0.081 0.000 0.999 66 S CB -0.478 62.695 63.200 -0.045 0.000 0.844 66 S HN 0.488 nan 8.310 nan 0.000 0.459 67 I N 1.313 121.843 120.570 -0.066 0.000 2.252 67 I HA -0.116 4.050 4.170 -0.008 0.000 0.245 67 I C 2.850 178.936 176.117 -0.053 0.000 1.102 67 I CA 1.457 62.728 61.300 -0.048 0.000 1.385 67 I CB -0.429 37.550 38.000 -0.035 0.000 1.064 67 I HN 0.430 nan 8.210 nan 0.000 0.414 68 E N 0.512 120.666 120.200 -0.077 0.000 2.130 68 E HA -0.320 4.025 4.350 -0.008 0.000 0.196 68 E C 2.153 178.719 176.600 -0.056 0.000 0.998 68 E CA 1.680 58.038 56.400 -0.071 0.000 0.806 68 E CB -0.138 29.498 29.700 -0.106 0.000 0.738 68 E HN 0.635 nan 8.360 nan 0.000 0.459 69 Q N 0.685 120.450 119.800 -0.059 0.000 2.431 69 Q HA 0.069 4.404 4.340 -0.008 0.000 0.210 69 Q C 0.928 176.911 176.000 -0.029 0.000 0.958 69 Q CA 1.097 56.876 55.803 -0.041 0.000 0.957 69 Q CB -0.976 27.738 28.738 -0.040 0.000 1.007 69 Q HN 0.310 nan 8.270 nan 0.000 0.511 77 K N 2.419 122.814 120.400 -0.008 0.000 2.997 77 K HA 0.379 4.694 4.320 -0.008 0.000 0.249 77 K C 0.925 177.520 176.600 -0.009 0.000 1.284 77 K CA 0.284 56.567 56.287 -0.007 0.000 1.245 77 K CB -0.426 32.069 32.500 -0.008 0.000 1.670 77 K HN 0.520 nan 8.250 nan 0.000 0.385 78 Q N -0.093 119.702 119.800 -0.008 0.000 2.472 78 Q HA -0.083 4.252 4.340 -0.008 0.000 0.208 78 Q C 2.393 178.392 176.000 -0.003 0.000 0.958 78 Q CA 0.832 56.630 55.803 -0.009 0.000 0.932 78 Q CB 0.267 28.998 28.738 -0.012 0.000 1.007 78 Q HN 0.876 nan 8.270 nan 0.000 0.508 79 Q N -0.063 119.739 119.800 0.002 0.000 2.632 79 Q HA -0.132 4.204 4.340 -0.008 0.000 0.220 79 Q C 1.476 177.486 176.000 0.018 0.000 0.980 79 Q CA 0.992 56.802 55.803 0.011 0.000 0.934 79 Q CB -0.445 28.299 28.738 0.011 0.000 0.979 79 Q HN 0.231 nan 8.270 nan 0.000 0.557 80 M N -0.785 118.821 119.600 0.010 0.000 2.412 80 M HA 0.195 4.670 4.480 -0.008 0.000 0.263 80 M C 2.493 178.818 176.300 0.041 0.000 1.122 80 M CA 1.072 56.379 55.300 0.012 0.000 1.179 80 M CB -1.199 31.387 32.600 -0.023 0.000 1.335 80 M HN 0.475 nan 8.290 nan 0.000 0.465 81 G N 0.296 109.111 108.800 0.025 0.000 2.505 81 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.220 81 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.220 81 G C 1.797 176.732 174.900 0.057 0.000 1.145 81 G CA 1.584 46.709 45.100 0.042 0.000 0.761 81 G HN 0.468 nan 8.290 nan 0.000 0.571 82 K N 0.355 120.777 120.400 0.036 0.000 2.031 82 K HA 0.022 4.337 4.320 -0.008 0.000 0.205 82 K C 2.805 179.445 176.600 0.066 0.000 1.049 82 K CA 1.634 57.942 56.287 0.035 0.000 0.939 82 K CB -0.235 32.280 32.500 0.025 0.000 0.717 82 K HN 0.343 nan 8.250 nan 0.000 0.438 83 E N 0.089 120.337 120.200 0.081 0.000 2.204 83 E HA -0.203 4.142 4.350 -0.008 0.000 0.194 83 E C 1.667 178.362 176.600 0.159 0.000 0.989 83 E CA 1.213 57.672 56.400 0.097 0.000 0.824 83 E CB -0.750 28.998 29.700 0.080 0.000 0.756 83 E HN 0.474 nan 8.360 nan 0.000 0.477 84 Y N 0.394 120.700 120.300 0.009 0.000 2.153 84 Y HA 0.080 4.626 4.550 -0.007 0.000 0.289 84 Y C 2.538 178.454 175.900 0.027 0.000 1.119 84 Y CA 1.405 59.513 58.100 0.012 0.000 1.116 84 Y CB -0.359 38.099 38.460 -0.004 0.000 1.004 84 Y HN 0.137 nan 8.280 nan 0.000 0.501 85 R N 0.488 121.004 120.500 0.026 0.000 2.133 85 R HA -0.282 4.053 4.340 -0.008 0.000 0.245 85 R C 2.041 178.370 176.300 0.049 0.000 1.137 85 R CA 2.532 58.606 56.100 -0.043 0.000 0.947 85 R CB -0.307 29.946 30.300 -0.079 0.000 0.865 85 R HN 0.512 nan 8.270 nan 0.000 0.437 86 E N -0.218 120.021 120.200 0.066 0.000 2.153 86 E HA -0.207 4.138 4.350 -0.008 0.000 0.194 86 E C 1.987 178.615 176.600 0.048 0.000 0.988 86 E CA 1.025 57.474 56.400 0.082 0.000 0.811 86 E CB -0.037 29.708 29.700 0.075 0.000 0.746 86 E HN 0.307 nan 8.360 nan 0.000 0.466 87 K N 1.271 121.675 120.400 0.008 0.000 2.002 87 K HA -0.176 4.139 4.320 -0.008 0.000 0.209 87 K C 2.100 178.667 176.600 -0.055 0.000 1.048 87 K CA 1.301 57.576 56.287 -0.020 0.000 0.930 87 K CB -0.137 32.349 32.500 -0.022 0.000 0.714 87 K HN 0.058 nan 8.250 nan 0.000 0.438 88 I N 1.366 121.855 120.570 -0.135 0.000 2.163 88 I HA -0.294 3.872 4.170 -0.008 0.000 0.243 88 I C 2.327 178.470 176.117 0.043 0.000 1.085 88 I CA 1.553 62.810 61.300 -0.072 0.000 1.347 88 I CB -0.308 37.660 38.000 -0.053 0.000 1.044 88 I HN 0.321 nan 8.210 nan 0.000 0.408 89 E N 0.909 121.179 120.200 0.116 0.000 2.038 89 E HA -0.253 4.093 4.350 -0.008 0.000 0.195 89 E C 2.386 179.008 176.600 0.037 0.000 1.000 89 E CA 1.404 57.859 56.400 0.091 0.000 0.803 89 E CB -0.268 29.525 29.700 0.156 0.000 0.750 89 E HN 0.534 nan 8.360 nan 0.000 0.448 90 A N 1.345 124.189 122.820 0.040 0.000 1.948 90 A HA -0.291 4.024 4.320 -0.008 0.000 0.220 90 A C 2.047 179.645 177.584 0.023 0.000 1.177 90 A CA 1.817 53.872 52.037 0.030 0.000 0.636 90 A CB -0.485 18.534 19.000 0.030 0.000 0.815 90 A HN 0.279 nan 8.150 nan 0.000 0.449 91 E N -0.810 119.401 120.200 0.018 0.000 2.072 91 E HA -0.136 4.210 4.350 -0.008 0.000 0.190 91 E C 1.947 178.562 176.600 0.025 0.000 0.982 91 E CA 1.001 57.413 56.400 0.019 0.000 0.803 91 E CB -0.154 29.551 29.700 0.009 0.000 0.755 91 E HN 0.492 nan 8.360 nan 0.000 0.453 92 L N 1.301 122.532 121.223 0.014 0.000 2.046 92 L HA -0.229 4.106 4.340 -0.008 0.000 0.208 92 L C 2.297 179.182 176.870 0.025 0.000 1.077 92 L CA 1.733 56.578 54.840 0.008 0.000 0.747 92 L CB -0.187 41.843 42.059 -0.049 0.000 0.896 92 L HN 0.140 nan 8.230 nan 0.000 0.432 93 Q N -0.773 119.036 119.800 0.016 0.000 2.124 93 Q HA -0.243 4.092 4.340 -0.008 0.000 0.202 93 Q C 1.801 177.816 176.000 0.025 0.000 0.977 93 Q CA 2.007 57.823 55.803 0.023 0.000 0.850 93 Q CB -0.205 28.546 28.738 0.021 0.000 0.901 93 Q HN 0.598 nan 8.270 nan 0.000 0.429 94 D N 0.271 120.689 120.400 0.029 0.000 2.144 94 D HA -0.102 4.533 4.640 -0.008 0.000 0.200 94 D C 1.598 177.923 176.300 0.043 0.000 0.978 94 D CA 0.837 54.855 54.000 0.029 0.000 0.833 94 D CB 0.079 40.898 40.800 0.031 0.000 0.961 94 D HN 0.161 nan 8.370 nan 0.000 0.470 95 I N 0.234 120.848 120.570 0.073 0.000 2.179 95 I HA -0.311 3.854 4.170 -0.008 0.000 0.242 95 I C 2.105 178.269 176.117 0.078 0.000 1.088 95 I CA 0.704 62.083 61.300 0.131 0.000 1.357 95 I CB -0.228 37.878 38.000 0.177 0.000 1.051 95 I HN 0.193 nan 8.210 nan 0.000 0.409 96 C N 0.927 120.280 119.300 0.089 0.000 2.413 96 C HA -0.136 4.320 4.460 -0.008 0.000 0.277 96 C C 2.614 177.524 174.990 -0.133 0.000 1.265 96 C CA 0.784 59.831 59.018 0.049 0.000 1.752 96 C CB -1.499 26.312 27.740 0.119 0.000 1.998 96 C HN 0.558 nan 8.230 nan 0.000 0.489 97 N N 1.164 119.811 118.700 -0.088 0.000 2.142 97 N HA -0.105 4.630 4.740 -0.008 0.000 0.186 97 N C 1.175 176.600 175.510 -0.142 0.000 1.023 97 N CA 1.313 54.292 53.050 -0.118 0.000 0.852 97 N CB -0.644 37.810 38.487 -0.054 0.000 0.998 97 N HN 0.494 nan 8.380 nan 0.000 0.424 98 D N 0.969 121.307 120.400 -0.103 0.000 2.177 98 D HA -0.138 4.497 4.640 -0.008 0.000 0.189 98 D C 2.049 178.185 176.300 -0.273 0.000 1.002 98 D CA 1.029 54.960 54.000 -0.115 0.000 0.845 98 D CB -0.387 40.409 40.800 -0.006 0.000 0.960 98 D HN -0.053 nan 8.370 nan 0.000 0.447 99 V N 0.297 119.924 119.914 -0.478 0.000 2.407 99 V HA -0.209 3.906 4.120 -0.008 0.000 0.248 99 V C 2.509 178.295 176.094 -0.513 0.000 1.055 99 V CA 1.204 63.066 62.300 -0.730 0.000 1.049 99 V CB -0.403 30.708 31.823 -1.187 0.000 0.662 99 V HN 0.237 nan 8.190 nan 0.000 0.455 100 L N -0.218 120.742 121.223 -0.439 0.000 2.109 100 L HA -0.147 4.188 4.340 -0.008 0.000 0.207 100 L C 2.584 179.299 176.870 -0.258 0.000 1.086 100 L CA 1.662 56.272 54.840 -0.384 0.000 0.760 100 L CB -0.578 41.183 42.059 -0.497 0.000 0.910 100 L HN 0.382 nan 8.230 nan 0.000 0.437 101 E N 1.150 121.223 120.200 -0.212 0.000 2.023 101 E HA -0.242 4.103 4.350 -0.008 0.000 0.196 101 E C 2.199 178.703 176.600 -0.159 0.000 1.003 101 E CA 1.622 57.928 56.400 -0.157 0.000 0.809 101 E CB -0.410 29.224 29.700 -0.111 0.000 0.755 101 E HN 0.326 nan 8.360 nan 0.000 0.449 102 L N -0.002 121.139 121.223 -0.136 0.000 2.013 102 L HA -0.246 4.090 4.340 -0.008 0.000 0.212 102 L C 2.703 179.495 176.870 -0.129 0.000 1.073 102 L CA 1.426 56.232 54.840 -0.056 0.000 0.753 102 L CB -0.524 41.454 42.059 -0.134 0.000 0.890 102 L HN 0.290 nan 8.230 nan 0.000 0.432 103 L N -0.553 120.539 121.223 -0.219 0.000 1.994 103 L HA -0.255 4.081 4.340 -0.008 0.000 0.208 103 L C 2.317 179.077 176.870 -0.183 0.000 1.071 103 L CA 1.612 56.317 54.840 -0.224 0.000 0.745 103 L CB -0.525 41.407 42.059 -0.211 0.000 0.892 103 L HN 0.283 nan 8.230 nan 0.000 0.431 104 D N 0.035 120.333 120.400 -0.170 0.000 2.117 104 D HA -0.241 4.394 4.640 -0.008 0.000 0.197 104 D C 2.190 178.371 176.300 -0.199 0.000 0.987 104 D CA 1.400 55.311 54.000 -0.148 0.000 0.829 104 D CB 0.115 40.840 40.800 -0.125 0.000 0.961 104 D HN 0.069 nan 8.370 nan 0.000 0.460 105 K N -2.169 118.056 120.400 -0.292 0.000 2.186 105 K HA -0.078 4.237 4.320 -0.008 0.000 0.202 105 K C 0.897 177.129 176.600 -0.613 0.000 1.052 105 K CA 0.900 56.875 56.287 -0.520 0.000 0.965 105 K CB 0.160 32.204 32.500 -0.759 0.000 0.746 105 K HN 0.230 nan 8.250 nan 0.000 0.457 106 Y N -1.053 119.157 120.300 -0.150 0.000 3.012 106 Y HA 0.149 4.687 4.550 -0.021 0.000 0.236 106 Y C 1.695 177.460 175.900 -0.225 0.000 1.017 106 Y CA -0.347 57.657 58.100 -0.161 0.000 1.364 106 Y CB -0.080 38.284 38.460 -0.160 0.000 1.491 106 Y HN -0.206 nan 8.280 nan 0.000 0.435 107 L N 0.200 121.314 121.223 -0.181 0.000 1.976 107 L HA -0.205 4.130 4.340 -0.008 0.000 0.209 107 L C 2.067 178.680 176.870 -0.429 0.000 1.071 107 L CA 1.769 56.242 54.840 -0.612 0.000 0.746 107 L CB -0.684 40.670 42.059 -1.175 0.000 0.890 107 L HN 0.217 nan 8.230 nan 0.000 0.432 108 I N -0.140 120.288 120.570 -0.237 0.000 2.163 108 I HA -0.158 4.007 4.170 -0.008 0.000 0.240 108 I C -0.144 175.970 176.117 -0.004 0.000 1.081 108 I CA 1.158 62.441 61.300 -0.029 0.000 1.353 108 I CB -1.744 36.244 38.000 -0.020 0.000 1.054 108 I HN 0.240 nan 8.210 nan 0.000 0.407 109 P HA -0.142 nan 4.420 nan 0.000 0.217 109 P C 0.838 178.143 177.300 0.009 0.000 1.150 109 P CA 1.665 64.753 63.100 -0.020 0.000 0.832 109 P CB -0.314 31.355 31.700 -0.052 0.000 0.787 110 N N -0.205 118.503 118.700 0.013 0.000 2.571 110 N HA 0.064 4.799 4.740 -0.008 0.000 0.189 110 N C 0.507 176.062 175.510 0.076 0.000 1.154 110 N CA 0.216 53.294 53.050 0.046 0.000 0.907 110 N CB -0.538 37.982 38.487 0.055 0.000 0.977 110 N HN 0.169 nan 8.380 nan 0.000 0.449 111 A N -0.691 122.187 122.820 0.097 0.000 2.362 111 A HA 0.338 4.653 4.320 -0.008 0.000 0.276 111 A C 1.002 178.645 177.584 0.099 0.000 1.153 111 A CA -0.097 52.033 52.037 0.156 0.000 0.813 111 A CB 0.500 19.658 19.000 0.263 0.000 1.081 111 A HN 0.135 nan 8.150 nan 0.000 0.507 112 T N 1.447 116.052 114.554 0.085 0.000 3.044 112 T HA 0.259 4.605 4.350 -0.008 0.000 0.260 112 T C 0.197 174.922 174.700 0.042 0.000 1.019 112 T CA 0.612 62.745 62.100 0.055 0.000 0.921 112 T CB -0.201 68.697 68.868 0.050 0.000 1.053 112 T HN 0.753 nan 8.240 nan 0.000 0.533 113 Q N 0.207 120.033 119.800 0.043 0.000 2.327 113 Q HA 0.237 4.573 4.340 -0.008 0.000 0.265 113 Q C -2.222 173.787 176.000 0.016 0.000 0.993 113 Q CA -1.754 54.064 55.803 0.024 0.000 0.885 113 Q CB 2.564 31.312 28.738 0.018 0.000 1.379 113 Q HN -0.123 nan 8.270 nan 0.000 0.408 114 P HA -0.374 nan 4.420 nan 0.000 0.224 114 P C 0.912 178.192 177.300 -0.033 0.000 1.153 114 P CA 1.647 64.740 63.100 -0.012 0.000 0.947 114 P CB 0.302 31.989 31.700 -0.021 0.000 0.790 115 E N -1.029 119.139 120.200 -0.053 0.000 2.070 115 E HA -0.179 4.166 4.350 -0.008 0.000 0.197 115 E C 1.989 178.547 176.600 -0.070 0.000 1.004 115 E CA 1.721 58.067 56.400 -0.089 0.000 0.805 115 E CB -0.225 29.442 29.700 -0.054 0.000 0.744 115 E HN 0.168 nan 8.360 nan 0.000 0.451 116 S N -0.266 115.387 115.700 -0.079 0.000 2.404 116 S HA -0.042 4.423 4.470 -0.008 0.000 0.223 116 S C 1.695 176.263 174.600 -0.053 0.000 1.040 116 S CA 0.505 58.603 58.200 -0.170 0.000 0.957 116 S CB 0.004 63.121 63.200 -0.139 0.000 0.826 116 S HN 0.056 nan 8.310 nan 0.000 0.491 117 K N 1.649 122.086 120.400 0.063 0.000 2.059 117 K HA -0.083 4.233 4.320 -0.008 0.000 0.212 117 K C 1.758 178.410 176.600 0.087 0.000 1.050 117 K CA 1.411 57.766 56.287 0.114 0.000 0.927 117 K CB -0.830 31.714 32.500 0.072 0.000 0.714 117 K HN 0.158 nan 8.250 nan 0.000 0.447 118 V N 0.112 120.051 119.914 0.043 0.000 2.358 118 V HA -0.186 3.929 4.120 -0.008 0.000 0.246 118 V C 1.970 178.086 176.094 0.037 0.000 1.047 118 V CA 1.804 64.126 62.300 0.036 0.000 1.035 118 V CB -0.527 31.305 31.823 0.016 0.000 0.658 118 V HN 0.278 nan 8.190 nan 0.000 0.452 119 F N 0.124 119.985 119.950 -0.148 0.000 2.069 119 F HA -0.244 4.277 4.527 -0.010 0.000 0.298 119 F C 2.266 177.986 175.800 -0.132 0.000 1.113 119 F CA 1.936 59.821 58.000 -0.192 0.000 1.214 119 F CB -0.340 38.440 39.000 -0.366 0.000 0.978 119 F HN 0.184 nan 8.300 nan 0.000 0.474 120 Y N 0.071 120.501 120.300 0.217 0.000 2.293 120 Y HA -0.117 4.433 4.550 -0.001 0.000 0.291 120 Y C 2.236 178.107 175.900 -0.048 0.000 1.137 120 Y CA 1.009 59.162 58.100 0.089 0.000 1.202 120 Y CB -1.003 37.513 38.460 0.093 0.000 0.990 120 Y HN 0.081 nan 8.280 nan 0.000 0.537 121 L N -0.270 121.002 121.223 0.081 0.000 2.156 121 L HA -0.171 4.165 4.340 -0.008 0.000 0.208 121 L C 2.534 179.305 176.870 -0.166 0.000 1.095 121 L CA 1.186 56.001 54.840 -0.042 0.000 0.770 121 L CB -0.417 41.623 42.059 -0.032 0.000 0.914 121 L HN 0.098 nan 8.230 nan 0.000 0.439 122 K N 0.350 120.658 120.400 -0.152 0.000 2.009 122 K HA -0.260 4.055 4.320 -0.008 0.000 0.210 122 K C 2.250 178.680 176.600 -0.283 0.000 1.049 122 K CA 1.862 58.031 56.287 -0.196 0.000 0.929 122 K CB -0.129 32.266 32.500 -0.175 0.000 0.714 122 K HN 0.147 nan 8.250 nan 0.000 0.440 123 M N 1.039 120.502 119.600 -0.229 0.000 2.080 123 M HA -0.255 4.221 4.480 -0.008 0.000 0.260 123 M C 2.204 178.451 176.300 -0.088 0.000 1.068 123 M CA 1.878 57.114 55.300 -0.106 0.000 1.109 123 M CB -0.164 32.431 32.600 -0.008 0.000 1.342 123 M HN 0.053 nan 8.290 nan 0.000 0.405 124 K N -0.467 119.840 120.400 -0.154 0.000 2.113 124 K HA -0.165 4.150 4.320 -0.008 0.000 0.208 124 K C 1.757 178.173 176.600 -0.307 0.000 1.047 124 K CA 1.745 57.910 56.287 -0.203 0.000 0.928 124 K CB -0.494 31.923 32.500 -0.138 0.000 0.716 124 K HN 0.522 nan 8.250 nan 0.000 0.446 125 G N 0.931 109.359 108.800 -0.620 0.000 2.421 125 G HA2 -0.258 3.698 3.960 -0.008 0.000 0.216 125 G HA3 -0.258 3.698 3.960 -0.008 0.000 0.216 125 G C 1.016 175.367 174.900 -0.915 0.000 1.171 125 G CA 1.049 45.375 45.100 -1.290 0.000 0.775 125 G HN 0.324 nan 8.290 nan 0.000 0.543 126 D N 0.241 120.247 120.400 -0.656 0.000 2.103 126 D HA -0.147 4.489 4.640 -0.008 0.000 0.190 126 D C 2.205 177.853 176.300 -1.086 0.000 0.997 126 D CA 1.170 54.736 54.000 -0.723 0.000 0.833 126 D CB -0.480 39.903 40.800 -0.695 0.000 0.961 126 D HN 0.414 nan 8.370 nan 0.000 0.447 127 Y N -0.197 119.720 120.300 -0.639 0.000 2.145 127 Y HA -0.160 4.388 4.550 -0.004 0.000 0.286 127 Y C 2.407 178.129 175.900 -0.297 0.000 1.145 127 Y CA 0.765 58.600 58.100 -0.441 0.000 1.148 127 Y CB -0.547 37.706 38.460 -0.344 0.000 0.981 127 Y HN -0.083 nan 8.280 nan 0.000 0.507 128 F N 0.124 119.985 119.950 -0.149 0.000 2.202 128 F HA -0.215 4.307 4.527 -0.009 0.000 0.301 128 F C 2.548 178.294 175.800 -0.090 0.000 1.082 128 F CA 1.607 59.535 58.000 -0.121 0.000 1.313 128 F CB -0.664 38.232 39.000 -0.173 0.000 1.024 128 F HN -0.027 nan 8.300 nan 0.000 0.495 129 R N -0.842 119.668 120.500 0.015 0.000 2.092 129 R HA -0.203 4.133 4.340 -0.008 0.000 0.231 129 R C 2.088 178.463 176.300 0.125 0.000 1.119 129 R CA 1.588 57.756 56.100 0.113 0.000 0.970 129 R CB -0.611 29.771 30.300 0.137 0.000 0.864 129 R HN 0.159 nan 8.270 nan 0.000 0.440 130 Y N 1.041 121.315 120.300 -0.042 0.000 2.181 130 Y HA -0.141 4.404 4.550 -0.007 0.000 0.288 130 Y C 2.152 177.989 175.900 -0.104 0.000 1.146 130 Y CA 0.727 58.758 58.100 -0.116 0.000 1.164 130 Y CB -0.714 37.631 38.460 -0.192 0.000 0.982 130 Y HN 0.053 nan 8.280 nan 0.000 0.515 131 L N -0.429 120.870 121.223 0.127 0.000 2.046 131 L HA -0.228 4.108 4.340 -0.008 0.000 0.208 131 L C 2.649 179.541 176.870 0.038 0.000 1.077 131 L CA 1.720 56.603 54.840 0.073 0.000 0.747 131 L CB -0.831 41.313 42.059 0.141 0.000 0.896 131 L HN 0.277 nan 8.230 nan 0.000 0.432 132 S N -0.081 115.666 115.700 0.078 0.000 2.400 132 S HA -0.250 4.216 4.470 -0.008 0.000 0.232 132 S C 1.677 176.263 174.600 -0.022 0.000 1.025 132 S CA 1.580 59.810 58.200 0.049 0.000 0.993 132 S CB -0.353 62.906 63.200 0.098 0.000 0.808 132 S HN 0.510 nan 8.310 nan 0.000 0.478 133 E N 0.412 120.563 120.200 -0.081 0.000 2.268 133 E HA -0.046 4.299 4.350 -0.008 0.000 0.195 133 E C 1.680 178.049 176.600 -0.385 0.000 0.995 133 E CA 1.311 57.576 56.400 -0.224 0.000 0.836 133 E CB -0.058 29.449 29.700 -0.322 0.000 0.763 133 E HN 0.736 nan 8.360 nan 0.000 0.491 134 V N -3.431 116.298 119.914 -0.308 0.000 3.346 134 V HA 0.522 4.638 4.120 -0.008 0.000 0.309 134 V C 0.311 176.383 176.094 -0.036 0.000 1.457 134 V CA -0.265 61.880 62.300 -0.257 0.000 1.069 134 V CB 0.345 31.928 31.823 -0.399 0.000 0.944 134 V HN 0.049 nan 8.190 nan 0.000 0.449 135 A N 1.267 124.077 122.820 -0.016 0.000 2.282 135 A HA 0.896 5.211 4.320 -0.008 0.000 0.319 135 A C 0.292 177.898 177.584 0.036 0.000 1.121 135 A CA 0.206 52.255 52.037 0.021 0.000 0.836 135 A CB 1.194 20.209 19.000 0.025 0.000 1.146 135 A HN 1.126 nan 8.150 nan 0.000 0.494 136 S N 0.130 115.853 115.700 0.037 0.000 2.513 136 S HA 0.736 5.202 4.470 -0.008 0.000 0.299 136 S C 0.707 175.322 174.600 0.025 0.000 1.087 136 S CA 0.127 58.349 58.200 0.036 0.000 1.012 136 S CB 1.083 64.308 63.200 0.042 0.000 1.044 136 S HN 2.652 nan 8.310 nan 0.000 0.485 137 G N 3.060 111.872 108.800 0.020 0.000 2.634 137 G HA2 -0.375 3.580 3.960 -0.008 0.000 0.318 137 G HA3 -0.375 3.580 3.960 -0.008 0.000 0.318 137 G C 0.510 175.415 174.900 0.007 0.000 1.207 137 G CA 0.898 46.006 45.100 0.013 0.000 0.987 137 G HN 0.737 nan 8.290 nan 0.000 0.547 138 D N 0.718 121.122 120.400 0.006 0.000 2.097 138 D HA -0.103 4.532 4.640 -0.008 0.000 0.197 138 D C 2.255 178.555 176.300 -0.001 0.000 0.984 138 D CA 1.508 55.508 54.000 0.001 0.000 0.826 138 D CB -0.489 40.311 40.800 0.001 0.000 0.973 138 D HN 0.344 nan 8.370 nan 0.000 0.460 139 N N 1.588 120.293 118.700 0.008 0.000 2.060 139 N HA -0.236 4.500 4.740 -0.008 0.000 0.195 139 N C 1.589 177.105 175.510 0.010 0.000 1.028 139 N CA 1.714 54.772 53.050 0.013 0.000 0.861 139 N CB -0.168 38.334 38.487 0.025 0.000 1.029 139 N HN 0.071 nan 8.380 nan 0.000 0.428 140 K N -0.391 120.016 120.400 0.012 0.000 2.057 140 K HA -0.172 4.143 4.320 -0.008 0.000 0.207 140 K C 2.394 178.995 176.600 0.001 0.000 1.049 140 K CA 2.107 58.402 56.287 0.012 0.000 0.931 140 K CB -0.507 32.001 32.500 0.013 0.000 0.714 140 K HN 0.362 nan 8.250 nan 0.000 0.440 141 Q N -0.083 119.713 119.800 -0.007 0.000 2.170 141 Q HA -0.144 4.192 4.340 -0.008 0.000 0.203 141 Q C 2.111 178.089 176.000 -0.037 0.000 0.976 141 Q CA 2.262 58.056 55.803 -0.014 0.000 0.858 141 Q CB -1.320 27.411 28.738 -0.013 0.000 0.907 141 Q HN 0.547 nan 8.270 nan 0.000 0.433 142 T N -0.054 114.469 114.554 -0.052 0.000 2.812 142 T HA -0.110 4.236 4.350 -0.008 0.000 0.264 142 T C 2.168 176.752 174.700 -0.194 0.000 1.042 142 T CA 1.451 63.489 62.100 -0.104 0.000 1.140 142 T CB -0.404 68.417 68.868 -0.079 0.000 0.870 142 T HN 0.670 nan 8.240 nan 0.000 0.445 143 T N 2.127 116.605 114.554 -0.126 0.000 2.595 143 T HA -0.111 4.234 4.350 -0.008 0.000 0.264 143 T C 2.178 176.822 174.700 -0.094 0.000 1.058 143 T CA 1.304 63.335 62.100 -0.115 0.000 1.166 143 T CB -0.671 68.228 68.868 0.052 0.000 0.863 143 T HN 0.107 nan 8.240 nan 0.000 0.415 144 V N 1.165 121.090 119.914 0.018 0.000 2.380 144 V HA -0.184 3.931 4.120 -0.008 0.000 0.251 144 V C 2.656 178.815 176.094 0.107 0.000 1.063 144 V CA 2.120 64.505 62.300 0.143 0.000 1.055 144 V CB -0.737 31.146 31.823 0.100 0.000 0.657 144 V HN 0.493 nan 8.190 nan 0.000 0.455 145 S N -0.056 115.623 115.700 -0.036 0.000 2.395 145 S HA -0.111 4.354 4.470 -0.008 0.000 0.225 145 S C 1.837 176.320 174.600 -0.196 0.000 1.027 145 S CA 1.161 59.322 58.200 -0.066 0.000 0.965 145 S CB -0.317 62.841 63.200 -0.070 0.000 0.812 145 S HN 0.666 nan 8.310 nan 0.000 0.482 146 N N 1.241 119.706 118.700 -0.391 0.000 2.270 146 N HA 0.001 4.736 4.740 -0.008 0.000 0.181 146 N C 1.857 177.061 175.510 -0.510 0.000 1.016 146 N CA 0.991 53.678 53.050 -0.605 0.000 0.870 146 N CB -0.855 36.856 38.487 -1.293 0.000 0.979 146 N HN 0.383 nan 8.380 nan 0.000 0.431 147 S N 1.040 116.494 115.700 -0.411 0.000 2.354 147 S HA -0.207 4.258 4.470 -0.008 0.000 0.219 147 S C 1.871 176.083 174.600 -0.648 0.000 1.035 147 S CA 1.333 59.284 58.200 -0.414 0.000 1.037 147 S CB -0.224 62.844 63.200 -0.220 0.000 0.956 147 S HN 0.347 nan 8.310 nan 0.000 0.428 148 Q N 0.302 119.747 119.800 -0.592 0.000 2.077 148 Q HA -0.254 4.082 4.340 -0.008 0.000 0.206 148 Q C 2.416 178.252 176.000 -0.274 0.000 0.989 148 Q CA 2.089 57.628 55.803 -0.440 0.000 0.853 148 Q CB -0.339 28.400 28.738 0.000 0.000 0.907 148 Q HN 0.753 nan 8.270 nan 0.000 0.418 149 Q N -0.624 119.053 119.800 -0.204 0.000 2.096 149 Q HA -0.220 4.115 4.340 -0.008 0.000 0.204 149 Q C 1.832 177.716 176.000 -0.194 0.000 0.982 149 Q CA 1.634 57.348 55.803 -0.148 0.000 0.850 149 Q CB -0.187 28.468 28.738 -0.137 0.000 0.901 149 Q HN 0.462 nan 8.270 nan 0.000 0.422 150 A N -0.412 122.234 122.820 -0.290 0.000 1.897 150 A HA -0.154 4.161 4.320 -0.008 0.000 0.215 150 A C 1.697 179.037 177.584 -0.408 0.000 1.181 150 A CA 1.087 52.942 52.037 -0.304 0.000 0.620 150 A CB -0.853 17.962 19.000 -0.308 0.000 0.821 150 A HN 0.529 nan 8.150 nan 0.000 0.443 151 Y N -0.264 119.655 120.300 -0.635 0.000 2.165 151 Y HA -0.229 4.318 4.550 -0.005 0.000 0.286 151 Y C 2.702 178.132 175.900 -0.783 0.000 1.155 151 Y CA 1.849 59.310 58.100 -1.065 0.000 1.164 151 Y CB -0.616 36.463 38.460 -2.302 0.000 0.978 151 Y HN 0.398 nan 8.280 nan 0.000 0.513 152 Q N 0.172 119.779 119.800 -0.321 0.000 2.083 152 Q HA -0.154 4.181 4.340 -0.008 0.000 0.198 152 Q C 2.228 178.297 176.000 0.115 0.000 0.969 152 Q CA 1.713 57.572 55.803 0.094 0.000 0.838 152 Q CB -0.236 28.606 28.738 0.174 0.000 0.900 152 Q HN 0.516 nan 8.270 nan 0.000 0.436 153 E N -1.008 119.200 120.200 0.013 0.000 2.110 153 E HA -0.192 4.153 4.350 -0.008 0.000 0.193 153 E C 1.643 178.273 176.600 0.049 0.000 0.988 153 E CA 0.891 57.307 56.400 0.027 0.000 0.804 153 E CB -0.105 29.588 29.700 -0.013 0.000 0.745 153 E HN 0.442 nan 8.360 nan 0.000 0.458 154 A N 0.337 123.177 122.820 0.034 0.000 1.930 154 A HA -0.164 4.152 4.320 -0.008 0.000 0.217 154 A C 1.877 179.571 177.584 0.184 0.000 1.175 154 A CA 0.907 52.988 52.037 0.073 0.000 0.627 154 A CB -0.594 18.427 19.000 0.036 0.000 0.815 154 A HN 0.373 nan 8.150 nan 0.000 0.443 155 F N 0.691 120.666 119.950 0.043 0.000 2.128 155 F HA -0.027 4.495 4.527 -0.009 0.000 0.295 155 F C 2.209 178.059 175.800 0.084 0.000 1.100 155 F CA 1.569 59.634 58.000 0.108 0.000 1.260 155 F CB -0.554 38.584 39.000 0.229 0.000 1.009 155 F HN 0.355 nan 8.300 nan 0.000 0.476 156 E N 0.225 120.508 120.200 0.138 0.000 2.070 156 E HA -0.265 4.081 4.350 -0.008 0.000 0.197 156 E C 2.318 178.906 176.600 -0.019 0.000 1.004 156 E CA 2.095 58.510 56.400 0.026 0.000 0.805 156 E CB -0.337 29.400 29.700 0.063 0.000 0.744 156 E HN 0.426 nan 8.360 nan 0.000 0.451 157 I N 0.926 121.502 120.570 0.010 0.000 2.163 157 I HA -0.282 3.883 4.170 -0.008 0.000 0.240 157 I C 2.779 178.876 176.117 -0.032 0.000 1.081 157 I CA 1.229 62.527 61.300 -0.005 0.000 1.353 157 I CB -0.589 37.419 38.000 0.013 0.000 1.054 157 I HN 0.145 nan 8.210 nan 0.000 0.407 158 S N 1.305 116.990 115.700 -0.025 0.000 2.392 158 S HA -0.285 4.180 4.470 -0.008 0.000 0.232 158 S C 1.989 176.519 174.600 -0.118 0.000 1.041 158 S CA 1.519 59.686 58.200 -0.055 0.000 1.026 158 S CB -0.508 62.697 63.200 0.008 0.000 0.845 158 S HN 0.407 nan 8.310 nan 0.000 0.465 159 K N 0.721 120.997 120.400 -0.206 0.000 2.103 159 K HA -0.011 4.304 4.320 -0.008 0.000 0.204 159 K C 2.586 179.121 176.600 -0.109 0.000 1.052 159 K CA 1.250 57.411 56.287 -0.211 0.000 0.945 159 K CB -0.141 32.180 32.500 -0.299 0.000 0.722 159 K HN 0.325 nan 8.250 nan 0.000 0.443 160 K N 0.797 121.150 120.400 -0.078 0.000 2.097 160 K HA -0.061 4.254 4.320 -0.008 0.000 0.205 160 K C 1.539 178.118 176.600 -0.034 0.000 1.050 160 K CA 1.231 57.491 56.287 -0.044 0.000 0.938 160 K CB -0.074 32.409 32.500 -0.029 0.000 0.718 160 K HN 0.308 nan 8.250 nan 0.000 0.442 161 E N -1.396 118.782 120.200 -0.037 0.000 2.562 161 E HA 0.310 4.656 4.350 -0.008 0.000 0.214 161 E C 0.110 176.697 176.600 -0.022 0.000 0.979 161 E CA 0.098 56.483 56.400 -0.025 0.000 1.002 161 E CB 0.640 30.325 29.700 -0.026 0.000 1.048 161 E HN 0.390 nan 8.360 nan 0.000 0.488 162 M N 0.615 120.201 119.600 -0.023 0.000 2.575 162 M HA 0.268 4.743 4.480 -0.008 0.000 0.284 162 M C -0.536 175.787 176.300 0.038 0.000 1.253 162 M CA -0.954 54.350 55.300 0.006 0.000 0.861 162 M CB 2.310 34.874 32.600 -0.060 0.000 1.733 162 M HN -0.302 nan 8.290 nan 0.000 0.462 163 Q N 1.162 121.020 119.800 0.096 0.000 2.421 163 Q HA 0.162 4.498 4.340 -0.008 0.000 0.255 163 Q C -1.797 174.252 176.000 0.082 0.000 1.013 163 Q CA -1.303 54.546 55.803 0.077 0.000 0.895 163 Q CB 0.093 28.880 28.738 0.081 0.000 1.271 163 Q HN 0.314 nan 8.270 nan 0.000 0.460 164 P HA -0.097 nan 4.420 nan 0.000 0.225 164 P C 0.740 178.084 177.300 0.074 0.000 1.148 164 P CA 1.345 64.477 63.100 0.052 0.000 0.779 164 P CB 0.211 31.923 31.700 0.021 0.000 0.780 165 T N -6.098 108.496 114.554 0.068 0.000 3.081 165 T HA -0.009 4.336 4.350 -0.008 0.000 0.250 165 T C 0.867 175.615 174.700 0.081 0.000 1.100 165 T CA -0.125 62.008 62.100 0.055 0.000 1.038 165 T CB -0.852 68.029 68.868 0.021 0.000 0.962 165 T HN 0.113 nan 8.240 nan 0.000 0.516 166 H N 3.521 122.615 119.070 0.040 0.000 3.107 166 H HA 0.092 4.643 4.556 -0.007 0.000 0.301 166 H C -1.689 173.678 175.328 0.065 0.000 0.981 166 H CA -1.709 54.368 56.048 0.049 0.000 1.443 166 H CB 1.224 31.016 29.762 0.049 0.000 1.479 166 H HN 0.018 nan 8.280 nan 0.000 0.564 167 P HA -0.235 nan 4.420 nan 0.000 0.217 167 P C 1.859 179.330 177.300 0.284 0.000 1.162 167 P CA 1.513 64.720 63.100 0.179 0.000 0.901 167 P CB 0.186 31.940 31.700 0.090 0.000 0.793 168 I N -1.187 119.650 120.570 0.445 0.000 2.194 168 I HA -0.300 3.866 4.170 -0.008 0.000 0.246 168 I C 2.750 178.975 176.117 0.181 0.000 1.093 168 I CA 1.678 63.141 61.300 0.271 0.000 1.355 168 I CB -0.491 37.618 38.000 0.181 0.000 1.046 168 I HN -0.067 nan 8.210 nan 0.000 0.413 169 R N 1.302 121.911 120.500 0.183 0.000 2.073 169 R HA -0.117 4.219 4.340 -0.008 0.000 0.229 169 R C 2.345 178.777 176.300 0.220 0.000 1.120 169 R CA 1.131 57.335 56.100 0.173 0.000 0.967 169 R CB -0.141 30.241 30.300 0.136 0.000 0.862 169 R HN 0.283 nan 8.270 nan 0.000 0.436 170 L N -0.172 121.171 121.223 0.201 0.000 2.083 170 L HA -0.059 4.276 4.340 -0.008 0.000 0.209 170 L C 2.527 179.488 176.870 0.151 0.000 1.083 170 L CA 1.452 56.398 54.840 0.176 0.000 0.752 170 L CB -0.570 41.574 42.059 0.142 0.000 0.899 170 L HN 0.458 nan 8.230 nan 0.000 0.433 171 G N -0.231 108.653 108.800 0.139 0.000 2.422 171 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.218 171 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.218 171 G C 1.558 176.512 174.900 0.090 0.000 1.140 171 G CA 0.515 45.677 45.100 0.104 0.000 0.775 171 G HN 0.226 nan 8.290 nan 0.000 0.545 172 L N 1.327 122.621 121.223 0.119 0.000 2.056 172 L HA 0.210 4.545 4.340 -0.008 0.000 0.207 172 L C 2.931 179.857 176.870 0.093 0.000 1.078 172 L CA 2.119 57.033 54.840 0.122 0.000 0.749 172 L CB -0.663 41.514 42.059 0.197 0.000 0.901 172 L HN 0.194 nan 8.230 nan 0.000 0.433 173 A N -0.705 122.198 122.820 0.139 0.000 1.930 173 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 173 A C 2.207 179.825 177.584 0.057 0.000 1.175 173 A CA 1.697 53.778 52.037 0.073 0.000 0.627 173 A CB -0.920 18.192 19.000 0.187 0.000 0.815 173 A HN 0.481 nan 8.150 nan 0.000 0.443 174 L N 0.581 121.851 121.223 0.078 0.000 1.976 174 L HA -0.185 4.151 4.340 -0.008 0.000 0.209 174 L C 1.900 178.808 176.870 0.062 0.000 1.071 174 L CA 2.535 57.416 54.840 0.069 0.000 0.746 174 L CB -0.887 41.205 42.059 0.055 0.000 0.890 174 L HN 0.347 nan 8.230 nan 0.000 0.432 175 N N -0.853 117.862 118.700 0.025 0.000 2.104 175 N HA -0.232 4.504 4.740 -0.008 0.000 0.190 175 N C 1.746 177.128 175.510 -0.213 0.000 1.024 175 N CA 1.487 54.521 53.050 -0.028 0.000 0.853 175 N CB -0.651 37.848 38.487 0.020 0.000 1.008 175 N HN 0.356 nan 8.380 nan 0.000 0.424 176 F N 1.899 121.490 119.950 -0.599 0.000 2.186 176 F HA -0.095 4.429 4.527 -0.005 0.000 0.299 176 F C 2.476 178.144 175.800 -0.219 0.000 1.090 176 F CA 1.098 58.605 58.000 -0.821 0.000 1.307 176 F CB -0.980 37.598 39.000 -0.703 0.000 1.019 176 F HN 0.086 nan 8.300 nan 0.000 0.489 177 S N -0.309 115.416 115.700 0.042 0.000 2.356 177 S HA -0.156 4.310 4.470 -0.008 0.000 0.223 177 S C 2.173 176.884 174.600 0.186 0.000 1.032 177 S CA 1.555 59.832 58.200 0.129 0.000 1.005 177 S CB -1.257 62.078 63.200 0.226 0.000 0.867 177 S HN 0.133 nan 8.310 nan 0.000 0.449 178 V N 1.428 121.488 119.914 0.244 0.000 2.490 178 V HA -0.084 4.031 4.120 -0.008 0.000 0.250 178 V C 2.130 178.315 176.094 0.152 0.000 1.061 178 V CA 1.901 64.358 62.300 0.262 0.000 1.064 178 V CB -1.228 30.751 31.823 0.260 0.000 0.670 178 V HN 0.576 nan 8.190 nan 0.000 0.461 179 F N 0.408 120.330 119.950 -0.047 0.000 2.120 179 F HA -0.261 4.263 4.527 -0.006 0.000 0.300 179 F C 2.169 177.886 175.800 -0.139 0.000 1.095 179 F CA 1.820 59.762 58.000 -0.097 0.000 1.249 179 F CB -0.428 38.461 39.000 -0.185 0.000 0.995 179 F HN 0.187 nan 8.300 nan 0.000 0.480 180 Y N -1.471 118.742 120.300 -0.145 0.000 2.220 180 Y HA -0.189 4.356 4.550 -0.007 0.000 0.291 180 Y C 2.361 178.051 175.900 -0.351 0.000 1.129 180 Y CA 2.010 59.924 58.100 -0.311 0.000 1.161 180 Y CB -1.226 37.088 38.460 -0.242 0.000 0.997 180 Y HN 0.249 nan 8.280 nan 0.000 0.522 181 Y N 0.567 120.691 120.300 -0.294 0.000 2.133 181 Y HA -0.187 4.358 4.550 -0.008 0.000 0.287 181 Y C 2.223 177.950 175.900 -0.287 0.000 1.134 181 Y CA 2.031 59.856 58.100 -0.458 0.000 1.133 181 Y CB -0.182 37.787 38.460 -0.818 0.000 0.987 181 Y HN 0.085 nan 8.280 nan 0.000 0.502 182 E N -0.852 119.335 120.200 -0.022 0.000 2.140 182 E HA -0.070 4.275 4.350 -0.008 0.000 0.191 182 E C 1.779 178.286 176.600 -0.155 0.000 0.973 182 E CA 0.946 57.335 56.400 -0.019 0.000 0.829 182 E CB 0.167 29.948 29.700 0.135 0.000 0.781 182 E HN 0.389 nan 8.360 nan 0.000 0.466 183 I N 0.105 120.505 120.570 -0.284 0.000 2.729 183 I HA -0.055 4.111 4.170 -0.008 0.000 0.256 183 I C 2.082 177.951 176.117 -0.414 0.000 1.115 183 I CA 0.745 61.835 61.300 -0.350 0.000 1.446 183 I CB -0.811 36.903 38.000 -0.477 0.000 1.176 183 I HN 0.127 nan 8.210 nan 0.000 0.446 184 L N 0.665 121.540 121.223 -0.579 0.000 2.492 184 L HA -0.016 4.320 4.340 -0.008 0.000 0.223 184 L C 0.340 177.063 176.870 -0.245 0.000 1.132 184 L CA 0.362 54.980 54.840 -0.369 0.000 0.850 184 L CB -0.425 41.435 42.059 -0.332 0.000 0.966 184 L HN 0.425 nan 8.230 nan 0.000 0.454 185 N N 0.277 118.799 118.700 -0.298 0.000 2.727 185 N HA -0.226 4.509 4.740 -0.008 0.000 0.249 185 N C -0.131 175.214 175.510 -0.275 0.000 1.048 185 N CA 0.800 53.656 53.050 -0.323 0.000 0.714 185 N CB -0.797 37.541 38.487 -0.249 0.000 0.959 185 N HN 0.137 nan 8.380 nan 0.000 0.544 186 S N -0.216 115.334 115.700 -0.250 0.000 2.269 186 S HA 0.438 4.903 4.470 -0.008 0.000 0.194 186 S C -1.465 172.987 174.600 -0.247 0.000 1.547 186 S CA -1.286 56.798 58.200 -0.194 0.000 1.186 186 S CB 0.908 64.047 63.200 -0.101 0.000 1.069 186 S HN 0.185 nan 8.310 nan 0.000 0.473 187 P HA -0.061 nan 4.420 nan 0.000 0.217 187 P C 0.799 177.989 177.300 -0.183 0.000 1.151 187 P CA 1.056 63.992 63.100 -0.273 0.000 0.828 187 P CB 0.239 31.802 31.700 -0.229 0.000 0.788 188 E N 0.629 120.741 120.200 -0.147 0.000 2.118 188 E HA -0.198 4.147 4.350 -0.008 0.000 0.195 188 E C 2.063 178.575 176.600 -0.147 0.000 0.992 188 E CA 1.313 57.649 56.400 -0.107 0.000 0.804 188 E CB -0.714 28.932 29.700 -0.091 0.000 0.741 188 E HN 0.164 nan 8.360 nan 0.000 0.458 189 K N 0.977 121.237 120.400 -0.233 0.000 2.025 189 K HA 0.035 4.351 4.320 -0.008 0.000 0.207 189 K C 1.944 178.304 176.600 -0.401 0.000 1.049 189 K CA 1.364 57.421 56.287 -0.384 0.000 0.933 189 K CB -0.614 31.518 32.500 -0.614 0.000 0.714 189 K HN 0.106 nan 8.250 nan 0.000 0.438 190 A N 0.337 122.970 122.820 -0.313 0.000 1.892 190 A HA -0.240 4.075 4.320 -0.008 0.000 0.218 190 A C 2.550 180.110 177.584 -0.040 0.000 1.188 190 A CA 2.035 53.944 52.037 -0.214 0.000 0.631 190 A CB -1.315 17.397 19.000 -0.479 0.000 0.822 190 A HN 0.538 nan 8.150 nan 0.000 0.447 191 C N -1.274 118.024 119.300 -0.004 0.000 2.453 191 C HA -0.050 4.406 4.460 -0.008 0.000 0.277 191 C C 3.356 178.376 174.990 0.050 0.000 1.262 191 C CA 1.299 60.393 59.018 0.127 0.000 1.718 191 C CB -1.145 26.662 27.740 0.110 0.000 2.031 191 C HN 0.743 nan 8.230 nan 0.000 0.480 192 S N 0.566 116.248 115.700 -0.031 0.000 2.353 192 S HA -0.211 4.255 4.470 -0.008 0.000 0.222 192 S C 1.854 176.437 174.600 -0.028 0.000 1.035 192 S CA 1.887 60.063 58.200 -0.039 0.000 1.025 192 S CB -0.527 62.617 63.200 -0.094 0.000 0.902 192 S HN 0.547 nan 8.310 nan 0.000 0.440 193 L N 0.961 122.124 121.223 -0.100 0.000 2.127 193 L HA 0.018 4.354 4.340 -0.008 0.000 0.211 193 L C 2.489 179.375 176.870 0.026 0.000 1.089 193 L CA 1.754 56.537 54.840 -0.094 0.000 0.757 193 L CB -0.606 41.291 42.059 -0.270 0.000 0.899 193 L HN 0.459 nan 8.230 nan 0.000 0.434 194 A N -1.192 121.670 122.820 0.070 0.000 1.903 194 A HA -0.121 4.194 4.320 -0.008 0.000 0.213 194 A C 2.370 180.039 177.584 0.142 0.000 1.185 194 A CA 1.161 53.272 52.037 0.124 0.000 0.628 194 A CB -0.391 18.704 19.000 0.159 0.000 0.830 194 A HN 0.345 nan 8.150 nan 0.000 0.446 195 K N -0.449 120.022 120.400 0.118 0.000 2.026 195 K HA -0.140 4.176 4.320 -0.008 0.000 0.208 195 K C 2.060 178.770 176.600 0.183 0.000 1.048 195 K CA 1.881 58.258 56.287 0.150 0.000 0.929 195 K CB -0.343 32.220 32.500 0.106 0.000 0.713 195 K HN 0.462 nan 8.250 nan 0.000 0.439 196 T N 0.833 115.469 114.554 0.137 0.000 2.635 196 T HA -0.221 4.124 4.350 -0.008 0.000 0.267 196 T C 1.853 176.655 174.700 0.170 0.000 1.040 196 T CA 1.723 63.905 62.100 0.137 0.000 1.156 196 T CB -0.346 68.603 68.868 0.136 0.000 0.863 196 T HN 0.413 nan 8.240 nan 0.000 0.430 197 A N 0.569 123.518 122.820 0.215 0.000 1.930 197 A HA 0.029 4.345 4.320 -0.008 0.000 0.217 197 A C 2.012 179.724 177.584 0.215 0.000 1.175 197 A CA 1.189 53.368 52.037 0.238 0.000 0.627 197 A CB -0.870 18.294 19.000 0.274 0.000 0.815 197 A HN 0.448 nan 8.150 nan 0.000 0.443 198 F N 1.452 121.445 119.950 0.072 0.000 2.051 198 F HA -0.180 4.343 4.527 -0.008 0.000 0.296 198 F C 1.893 177.718 175.800 0.042 0.000 1.122 198 F CA 2.157 60.185 58.000 0.046 0.000 1.201 198 F CB -0.378 38.639 39.000 0.028 0.000 0.978 198 F HN 0.244 nan 8.300 nan 0.000 0.472 199 D N 0.348 120.803 120.400 0.090 0.000 2.133 199 D HA -0.208 4.428 4.640 -0.008 0.000 0.195 199 D C 2.138 178.396 176.300 -0.069 0.000 0.997 199 D CA 1.786 55.767 54.000 -0.030 0.000 0.840 199 D CB -0.488 40.352 40.800 0.066 0.000 0.947 199 D HN 0.526 nan 8.370 nan 0.000 0.452 200 E N 0.410 120.604 120.200 -0.011 0.000 2.153 200 E HA -0.099 4.246 4.350 -0.008 0.000 0.194 200 E C 2.074 178.646 176.600 -0.046 0.000 0.988 200 E CA 0.904 57.296 56.400 -0.013 0.000 0.811 200 E CB 0.011 29.723 29.700 0.020 0.000 0.746 200 E HN 0.217 nan 8.360 nan 0.000 0.466 201 A N 1.911 124.686 122.820 -0.075 0.000 1.854 201 A HA -0.119 4.197 4.320 -0.008 0.000 0.214 201 A C 2.281 179.763 177.584 -0.168 0.000 1.192 201 A CA 1.090 53.069 52.037 -0.097 0.000 0.611 201 A CB -0.774 18.175 19.000 -0.084 0.000 0.832 201 A HN 0.385 nan 8.150 nan 0.000 0.442 202 I N -2.852 117.525 120.570 -0.323 0.000 3.010 202 I HA -0.001 4.164 4.170 -0.008 0.000 0.271 202 I C 2.030 178.052 176.117 -0.157 0.000 1.293 202 I CA 1.132 62.250 61.300 -0.303 0.000 1.452 202 I CB -0.322 37.395 38.000 -0.472 0.000 1.082 202 I HN 0.187 nan 8.210 nan 0.000 0.484 203 A N 1.359 124.110 122.820 -0.114 0.000 1.874 203 A HA -0.013 4.302 4.320 -0.008 0.000 0.214 203 A C 1.669 179.226 177.584 -0.045 0.000 1.189 203 A CA 0.749 52.749 52.037 -0.062 0.000 0.615 203 A CB -0.413 18.561 19.000 -0.042 0.000 0.830 203 A HN 0.548 nan 8.150 nan 0.000 0.443 204 E N 0.268 120.442 120.200 -0.043 0.000 2.325 204 E HA 0.340 4.685 4.350 -0.008 0.000 0.295 204 E C 0.516 177.103 176.600 -0.022 0.000 1.461 204 E CA -0.300 56.086 56.400 -0.024 0.000 1.698 204 E CB -0.048 29.645 29.700 -0.013 0.000 1.496 204 E HN 0.547 nan 8.360 nan 0.000 0.474 205 L N 0.307 121.514 121.223 -0.025 0.000 2.156 205 L HA -0.157 4.178 4.340 -0.008 0.000 0.208 205 L C 1.621 178.494 176.870 0.004 0.000 1.095 205 L CA 1.210 56.044 54.840 -0.011 0.000 0.770 205 L CB -0.371 41.680 42.059 -0.014 0.000 0.914 205 L HN 0.303 nan 8.230 nan 0.000 0.439 206 D N -1.220 119.178 120.400 -0.002 0.000 2.263 206 D HA -0.199 4.437 4.640 -0.008 0.000 0.208 206 D C 2.035 178.337 176.300 0.004 0.000 0.971 206 D CA 1.432 55.432 54.000 -0.000 0.000 0.867 206 D CB -0.541 40.257 40.800 -0.004 0.000 0.929 206 D HN 0.393 nan 8.370 nan 0.000 0.492 207 T N -0.941 113.616 114.554 0.006 0.000 2.896 207 T HA -0.026 4.319 4.350 -0.008 0.000 0.263 207 T C 1.056 175.766 174.700 0.016 0.000 1.050 207 T CA -0.230 61.876 62.100 0.009 0.000 1.140 207 T CB -0.908 67.966 68.868 0.010 0.000 0.877 207 T HN 0.122 nan 8.240 nan 0.000 0.457 208 L N 3.580 124.818 121.223 0.025 0.000 2.822 208 L HA -0.050 4.286 4.340 -0.008 0.000 0.288 208 L C 0.067 176.967 176.870 0.050 0.000 1.182 208 L CA -0.024 54.846 54.840 0.050 0.000 0.936 208 L CB -0.552 41.565 42.059 0.095 0.000 1.269 208 L HN 0.577 nan 8.230 nan 0.000 0.476 209 N N 1.825 120.550 118.700 0.042 0.000 2.434 209 N HA 0.061 4.796 4.740 -0.008 0.000 0.272 209 N C 0.676 176.231 175.510 0.076 0.000 1.040 209 N CA -0.723 52.348 53.050 0.036 0.000 0.956 209 N CB 1.080 39.572 38.487 0.009 0.000 1.108 209 N HN 0.515 nan 8.380 nan 0.000 0.481 210 E N 2.198 122.425 120.200 0.044 0.000 2.108 210 E HA -0.397 3.948 4.350 -0.008 0.000 0.203 210 E C 1.488 178.135 176.600 0.077 0.000 1.022 210 E CA 2.399 58.821 56.400 0.037 0.000 0.823 210 E CB -0.493 29.181 29.700 -0.043 0.000 0.744 210 E HN 0.839 nan 8.360 nan 0.000 0.456 211 E N 0.092 120.315 120.200 0.040 0.000 2.339 211 E HA -0.178 4.168 4.350 -0.008 0.000 0.201 211 E C 1.689 178.310 176.600 0.035 0.000 1.015 211 E CA 1.847 58.265 56.400 0.030 0.000 0.841 211 E CB -0.717 28.988 29.700 0.009 0.000 0.754 211 E HN 0.452 nan 8.360 nan 0.000 0.508 212 S N -2.741 112.989 115.700 0.050 0.000 3.067 212 S HA 0.143 4.608 4.470 -0.008 0.000 0.253 212 S C 1.301 175.931 174.600 0.050 0.000 0.942 212 S CA 0.400 58.619 58.200 0.031 0.000 1.197 212 S CB -1.096 62.087 63.200 -0.029 0.000 1.143 212 S HN 0.659 nan 8.310 nan 0.000 0.638 213 Y N 2.597 122.886 120.300 -0.019 0.000 2.139 213 Y HA -0.153 4.393 4.550 -0.008 0.000 0.282 213 Y C 2.267 178.166 175.900 -0.002 0.000 1.179 213 Y CA 2.437 60.530 58.100 -0.012 0.000 1.161 213 Y CB -0.840 37.614 38.460 -0.010 0.000 0.970 213 Y HN 0.401 nan 8.280 nan 0.000 0.511 214 K N 0.331 120.562 120.400 -0.282 0.000 2.211 214 K HA -0.098 4.217 4.320 -0.008 0.000 0.203 214 K C 1.342 177.801 176.600 -0.234 0.000 1.050 214 K CA 1.816 57.866 56.287 -0.395 0.000 0.945 214 K CB -1.094 31.354 32.500 -0.086 0.000 0.732 214 K HN 0.706 nan 8.250 nan 0.000 0.451 215 D N -0.239 120.083 120.400 -0.131 0.000 2.106 215 D HA -0.057 4.579 4.640 -0.008 0.000 0.203 215 D C 2.286 178.546 176.300 -0.067 0.000 0.977 215 D CA 1.527 55.486 54.000 -0.068 0.000 0.844 215 D CB -0.128 40.656 40.800 -0.026 0.000 1.002 215 D HN 0.330 nan 8.370 nan 0.000 0.461 216 S N 0.224 115.881 115.700 -0.072 0.000 2.372 216 S HA -0.235 4.231 4.470 -0.008 0.000 0.227 216 S C 2.221 176.782 174.600 -0.065 0.000 1.044 216 S CA 2.072 60.245 58.200 -0.045 0.000 1.050 216 S CB -1.022 62.153 63.200 -0.041 0.000 0.901 216 S HN 0.572 nan 8.310 nan 0.000 0.447 217 T N 0.526 114.976 114.554 -0.172 0.000 2.995 217 T HA 0.064 4.409 4.350 -0.008 0.000 0.269 217 T C 1.692 176.329 174.700 -0.105 0.000 1.091 217 T CA 0.795 62.794 62.100 -0.169 0.000 1.128 217 T CB -0.424 68.225 68.868 -0.366 0.000 0.891 217 T HN 0.184 nan 8.240 nan 0.000 0.492 218 L N 1.321 122.478 121.223 -0.110 0.000 1.994 218 L HA 0.190 4.525 4.340 -0.008 0.000 0.208 218 L C 2.307 179.164 176.870 -0.021 0.000 1.071 218 L CA 1.546 56.350 54.840 -0.061 0.000 0.745 218 L CB -0.783 41.247 42.059 -0.049 0.000 0.892 218 L HN 0.327 nan 8.230 nan 0.000 0.431 219 I N -1.261 119.309 120.570 0.000 0.000 2.439 219 I HA -0.278 3.887 4.170 -0.008 0.000 0.251 219 I C 2.446 178.595 176.117 0.055 0.000 1.139 219 I CA 1.122 62.438 61.300 0.026 0.000 1.438 219 I CB -0.258 37.772 38.000 0.050 0.000 1.085 219 I HN 0.302 nan 8.210 nan 0.000 0.427 220 M N -0.026 119.631 119.600 0.096 0.000 2.108 220 M HA -0.271 4.204 4.480 -0.008 0.000 0.261 220 M C 2.386 178.779 176.300 0.153 0.000 1.066 220 M CA 1.816 57.258 55.300 0.236 0.000 1.107 220 M CB -0.325 32.434 32.600 0.266 0.000 1.356 220 M HN 0.159 nan 8.290 nan 0.000 0.406 221 Q N 0.788 120.620 119.800 0.053 0.000 2.119 221 Q HA -0.053 4.283 4.340 -0.008 0.000 0.201 221 Q C 1.719 177.656 176.000 -0.106 0.000 0.972 221 Q CA 1.553 57.335 55.803 -0.035 0.000 0.847 221 Q CB -0.417 28.303 28.738 -0.029 0.000 0.903 221 Q HN 0.558 nan 8.270 nan 0.000 0.433 222 L N -0.462 120.712 121.223 -0.082 0.000 2.042 222 L HA -0.205 4.131 4.340 -0.008 0.000 0.210 222 L C 2.335 179.090 176.870 -0.191 0.000 1.076 222 L CA 1.068 55.835 54.840 -0.122 0.000 0.749 222 L CB -0.610 41.405 42.059 -0.073 0.000 0.893 222 L HN 0.238 nan 8.230 nan 0.000 0.432 223 L N -0.364 120.773 121.223 -0.142 0.000 1.994 223 L HA -0.221 4.115 4.340 -0.008 0.000 0.208 223 L C 2.887 179.547 176.870 -0.349 0.000 1.071 223 L CA 1.366 56.099 54.840 -0.178 0.000 0.745 223 L CB -0.469 41.580 42.059 -0.017 0.000 0.892 223 L HN 0.242 nan 8.230 nan 0.000 0.431 224 R N 0.347 120.565 120.500 -0.470 0.000 2.094 224 R HA -0.221 4.114 4.340 -0.008 0.000 0.239 224 R C 1.866 177.928 176.300 -0.396 0.000 1.137 224 R CA 2.170 57.930 56.100 -0.566 0.000 0.943 224 R CB -0.411 29.539 30.300 -0.583 0.000 0.850 224 R HN 0.253 nan 8.270 nan 0.000 0.433 225 D N 0.277 120.477 120.400 -0.332 0.000 2.269 225 D HA -0.230 4.406 4.640 -0.008 0.000 0.191 225 D C 1.630 177.643 176.300 -0.478 0.000 1.007 225 D CA 1.899 55.701 54.000 -0.330 0.000 0.855 225 D CB -0.675 39.952 40.800 -0.288 0.000 0.979 225 D HN 0.332 nan 8.370 nan 0.000 0.452 226 N N 0.136 118.424 118.700 -0.688 0.000 2.104 226 N HA -0.098 4.638 4.740 -0.008 0.000 0.190 226 N C 2.099 176.966 175.510 -1.072 0.000 1.024 226 N CA 0.380 52.633 53.050 -1.329 0.000 0.853 226 N CB -0.574 36.794 38.487 -1.865 0.000 1.008 226 N HN 0.239 nan 8.380 nan 0.000 0.424 227 L N 0.548 121.461 121.223 -0.517 0.000 1.971 227 L HA -0.245 4.090 4.340 -0.008 0.000 0.215 227 L C 2.347 179.144 176.870 -0.122 0.000 1.072 227 L CA 2.019 56.765 54.840 -0.156 0.000 0.758 227 L CB -1.210 40.751 42.059 -0.163 0.000 0.889 227 L HN 0.371 nan 8.230 nan 0.000 0.433 228 T N -1.679 112.757 114.554 -0.197 0.000 2.867 228 T HA -0.162 4.183 4.350 -0.008 0.000 0.268 228 T C 1.723 176.361 174.700 -0.104 0.000 1.057 228 T CA 1.025 63.049 62.100 -0.126 0.000 1.136 228 T CB -0.469 68.317 68.868 -0.136 0.000 0.874 228 T HN 0.185 nan 8.240 nan 0.000 0.466 229 L N 0.062 121.174 121.223 -0.186 0.000 1.976 229 L HA 0.059 4.394 4.340 -0.008 0.000 0.209 229 L C 2.248 179.133 176.870 0.025 0.000 1.071 229 L CA 1.665 56.421 54.840 -0.140 0.000 0.746 229 L CB -1.129 40.747 42.059 -0.306 0.000 0.890 229 L HN 0.235 nan 8.230 nan 0.000 0.432 230 W N 0.642 121.885 121.300 -0.096 0.000 2.402 230 W HA -0.120 4.535 4.660 -0.008 0.000 0.286 230 W C 2.865 179.387 176.519 0.005 0.000 1.221 230 W CA 2.211 59.528 57.345 -0.048 0.000 1.257 230 W CB -1.875 27.534 29.460 -0.085 0.000 1.120 230 W HN 0.507 nan 8.180 nan 0.000 0.551 231 T N -1.422 113.245 114.554 0.189 0.000 2.737 231 T HA -0.151 4.195 4.350 -0.008 0.000 0.269 231 T C 1.178 175.932 174.700 0.089 0.000 1.040 231 T CA 1.699 63.864 62.100 0.109 0.000 1.142 231 T CB -0.649 68.252 68.868 0.055 0.000 0.861 231 T HN 0.005 nan 8.240 nan 0.000 0.456 232 S N 0.000 115.754 115.700 0.089 0.000 2.498 232 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 232 S CA 0.000 58.245 58.200 0.075 0.000 1.107 232 S CB 0.000 63.227 63.200 0.045 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517