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 3bj3_1_D DATA FIRST_RESID 1 DATA SEQUENCE VVWTDFERAT IADIFSKLDY EAVGGATLAR CLIVYPWTQR YFGNFGNLYN DATA SEQUENCE AAAIMGNPMI AKHGTTILHG LDRAVKNMDN IKATYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLSDCL TIVVAAQLGK AFSGEVQAAF QKFLSVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.815 176.094 -0.465 0.000 1.182 1 V CA 0.000 62.063 62.300 -0.394 0.000 1.235 1 V CB 0.000 31.479 31.823 -0.573 0.000 1.184 2 V N 5.181 124.798 119.914 -0.495 0.000 2.483 2 V HA 0.546 4.666 4.120 -0.001 0.000 0.297 2 V C -0.825 175.050 176.094 -0.365 0.000 1.027 2 V CA -0.480 61.617 62.300 -0.339 0.000 0.855 2 V CB 1.778 33.512 31.823 -0.149 0.000 0.995 2 V HN 0.881 nan 8.190 nan 0.000 0.424 3 W N 3.001 124.315 121.300 0.023 0.000 2.351 3 W HA 0.546 5.206 4.660 -0.000 0.000 0.311 3 W C 1.107 177.651 176.519 0.041 0.000 1.168 3 W CA -0.489 56.877 57.345 0.035 0.000 1.200 3 W CB 1.408 30.884 29.460 0.026 0.000 1.221 3 W HN 0.690 nan 8.180 nan 0.000 0.519 4 T N -1.372 113.369 114.554 0.311 0.000 2.788 4 T HA 0.040 4.389 4.350 -0.001 0.000 0.287 4 T C 0.874 175.711 174.700 0.229 0.000 1.007 4 T CA -0.286 61.949 62.100 0.225 0.000 1.005 4 T CB 1.017 70.004 68.868 0.200 0.000 1.012 4 T HN 0.409 nan 8.240 nan 0.000 0.530 5 D N -0.256 120.247 120.400 0.172 0.000 2.144 5 D HA -0.052 4.588 4.640 -0.001 0.000 0.199 5 D C 1.474 177.852 176.300 0.129 0.000 0.984 5 D CA 1.005 55.080 54.000 0.126 0.000 0.834 5 D CB -0.418 40.444 40.800 0.104 0.000 0.955 5 D HN 0.633 nan 8.370 nan 0.000 0.465 6 F N 1.751 121.731 119.950 0.050 0.000 2.134 6 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 6 F C 2.193 178.021 175.800 0.045 0.000 1.097 6 F CA 1.431 59.453 58.000 0.038 0.000 1.264 6 F CB 0.128 39.151 39.000 0.039 0.000 1.001 6 F HN -0.115 nan 8.300 nan 0.000 0.479 7 E N -0.035 120.268 120.200 0.171 0.000 2.031 7 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 7 E C 2.347 178.867 176.600 -0.133 0.000 0.994 7 E CA 1.209 57.675 56.400 0.110 0.000 0.800 7 E CB -0.308 29.655 29.700 0.439 0.000 0.752 7 E HN 0.319 nan 8.360 nan 0.000 0.447 8 R N 0.209 120.643 120.500 -0.112 0.000 2.103 8 R HA -0.185 4.155 4.340 -0.001 0.000 0.242 8 R C 2.110 178.254 176.300 -0.261 0.000 1.142 8 R CA 1.557 57.492 56.100 -0.276 0.000 0.960 8 R CB -0.142 30.076 30.300 -0.137 0.000 0.858 8 R HN 0.164 nan 8.270 nan 0.000 0.439 9 A N -0.914 121.782 122.820 -0.207 0.000 1.984 9 A HA -0.001 4.318 4.320 -0.001 0.000 0.214 9 A C 2.036 179.467 177.584 -0.255 0.000 1.173 9 A CA 1.216 53.136 52.037 -0.195 0.000 0.673 9 A CB -0.300 18.620 19.000 -0.133 0.000 0.830 9 A HN 0.352 nan 8.150 nan 0.000 0.453 10 T N 1.040 115.351 114.554 -0.406 0.000 2.652 10 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 10 T C 1.795 176.367 174.700 -0.214 0.000 1.039 10 T CA 1.630 63.477 62.100 -0.421 0.000 1.153 10 T CB -0.316 68.141 68.868 -0.684 0.000 0.863 10 T HN 0.291 nan 8.240 nan 0.000 0.428 11 I N 1.787 122.230 120.570 -0.212 0.000 2.163 11 I HA -0.149 4.021 4.170 -0.001 0.000 0.243 11 I C 2.940 179.017 176.117 -0.068 0.000 1.085 11 I CA 1.340 62.545 61.300 -0.158 0.000 1.347 11 I CB -1.723 35.992 38.000 -0.476 0.000 1.044 11 I HN 0.202 nan 8.210 nan 0.000 0.408 12 A N 0.579 123.303 122.820 -0.160 0.000 1.902 12 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 12 A C 2.144 179.720 177.584 -0.014 0.000 1.181 12 A CA 2.171 54.151 52.037 -0.094 0.000 0.623 12 A CB -0.935 17.988 19.000 -0.129 0.000 0.818 12 A HN 0.470 nan 8.150 nan 0.000 0.443 13 D N -0.271 120.094 120.400 -0.059 0.000 2.123 13 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 13 D C 1.701 177.983 176.300 -0.031 0.000 0.992 13 D CA 1.581 55.551 54.000 -0.051 0.000 0.833 13 D CB -0.219 40.527 40.800 -0.090 0.000 0.954 13 D HN 0.484 nan 8.370 nan 0.000 0.455 14 I N -0.635 119.913 120.570 -0.037 0.000 2.163 14 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 14 I C 1.818 177.863 176.117 -0.120 0.000 1.085 14 I CA 0.906 62.134 61.300 -0.119 0.000 1.347 14 I CB -0.299 37.564 38.000 -0.230 0.000 1.044 14 I HN 0.066 nan 8.210 nan 0.000 0.408 15 F N 0.709 120.643 119.950 -0.026 0.000 2.234 15 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 15 F C 2.877 178.722 175.800 0.075 0.000 1.087 15 F CA 1.413 59.465 58.000 0.088 0.000 1.340 15 F CB -0.544 38.507 39.000 0.086 0.000 1.031 15 F HN 0.123 nan 8.300 nan 0.000 0.500 16 S N -0.272 115.512 115.700 0.140 0.000 2.474 16 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 16 S C 1.610 176.200 174.600 -0.018 0.000 0.997 16 S CA 0.909 59.127 58.200 0.030 0.000 0.949 16 S CB -0.399 62.802 63.200 0.001 0.000 0.766 16 S HN 0.409 nan 8.310 nan 0.000 0.517 17 K N 0.205 120.593 120.400 -0.020 0.000 2.358 17 K HA 0.369 4.688 4.320 -0.001 0.000 0.197 17 K C -0.269 176.298 176.600 -0.055 0.000 1.025 17 K CA -0.062 56.195 56.287 -0.049 0.000 1.104 17 K CB 0.221 32.683 32.500 -0.064 0.000 0.855 17 K HN 0.394 nan 8.250 nan 0.000 0.531 18 L N 1.433 122.643 121.223 -0.021 0.000 2.309 18 L HA 0.231 4.571 4.340 -0.001 0.000 0.282 18 L C -0.128 176.760 176.870 0.029 0.000 1.036 18 L CA -0.831 54.019 54.840 0.017 0.000 0.806 18 L CB 1.061 43.158 42.059 0.064 0.000 1.220 18 L HN -0.010 nan 8.230 nan 0.000 0.429 19 D N 2.195 122.609 120.400 0.024 0.000 2.352 19 D HA 0.045 4.685 4.640 -0.001 0.000 0.245 19 D C 0.803 177.200 176.300 0.161 0.000 1.224 19 D CA 0.067 54.081 54.000 0.023 0.000 0.879 19 D CB 0.600 41.401 40.800 0.003 0.000 1.057 19 D HN 0.416 nan 8.370 nan 0.000 0.491 20 Y N 1.974 122.250 120.300 -0.041 0.000 2.207 20 Y HA -0.212 4.338 4.550 -0.001 0.000 0.287 20 Y C 2.333 178.230 175.900 -0.004 0.000 1.156 20 Y CA 0.585 58.654 58.100 -0.052 0.000 1.182 20 Y CB 0.351 38.704 38.460 -0.177 0.000 0.979 20 Y HN 0.496 nan 8.280 nan 0.000 0.521 21 E N 0.482 120.797 120.200 0.191 0.000 2.047 21 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 21 E C 2.360 179.006 176.600 0.076 0.000 0.987 21 E CA 0.894 57.370 56.400 0.127 0.000 0.799 21 E CB -0.126 29.639 29.700 0.108 0.000 0.752 21 E HN 0.372 nan 8.360 nan 0.000 0.449 22 A N 0.467 123.322 122.820 0.059 0.000 1.877 22 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 22 A C 2.379 179.973 177.584 0.017 0.000 1.186 22 A CA 1.624 53.678 52.037 0.028 0.000 0.620 22 A CB -0.667 18.340 19.000 0.012 0.000 0.822 22 A HN 0.232 nan 8.150 nan 0.000 0.443 23 V N -0.228 119.702 119.914 0.025 0.000 2.453 23 V HA -0.083 4.036 4.120 -0.001 0.000 0.247 23 V C 2.800 178.894 176.094 -0.000 0.000 1.048 23 V CA 1.618 63.916 62.300 -0.003 0.000 1.049 23 V CB -1.420 30.393 31.823 -0.017 0.000 0.672 23 V HN 0.607 nan 8.190 nan 0.000 0.457 24 G N 0.518 109.330 108.800 0.020 0.000 2.459 24 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 24 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 24 G C 1.647 176.551 174.900 0.007 0.000 1.183 24 G CA 1.064 46.172 45.100 0.013 0.000 0.776 24 G HN 0.563 nan 8.290 nan 0.000 0.552 25 G N 1.063 109.871 108.800 0.014 0.000 2.421 25 G HA2 0.040 4.000 3.960 -0.001 0.000 0.216 25 G HA3 0.040 4.000 3.960 -0.001 0.000 0.216 25 G C 2.104 176.994 174.900 -0.016 0.000 1.171 25 G CA 1.660 46.761 45.100 0.002 0.000 0.775 25 G HN 0.691 nan 8.290 nan 0.000 0.543 26 A N 0.289 123.100 122.820 -0.016 0.000 1.908 26 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 26 A C 2.539 180.104 177.584 -0.030 0.000 1.181 26 A CA 2.603 54.624 52.037 -0.027 0.000 0.627 26 A CB -1.075 17.906 19.000 -0.031 0.000 0.818 26 A HN 0.317 nan 8.150 nan 0.000 0.445 27 T N -0.085 114.456 114.554 -0.020 0.000 2.674 27 T HA -0.144 4.206 4.350 -0.001 0.000 0.265 27 T C 1.853 176.546 174.700 -0.013 0.000 1.039 27 T CA 1.602 63.698 62.100 -0.007 0.000 1.150 27 T CB -0.379 68.497 68.868 0.013 0.000 0.864 27 T HN 0.297 nan 8.240 nan 0.000 0.427 28 L N 1.376 122.579 121.223 -0.033 0.000 2.027 28 L HA 0.151 4.491 4.340 -0.001 0.000 0.206 28 L C 2.670 179.474 176.870 -0.110 0.000 1.074 28 L CA 1.858 56.650 54.840 -0.081 0.000 0.745 28 L CB -1.236 40.742 42.059 -0.135 0.000 0.898 28 L HN 0.232 nan 8.230 nan 0.000 0.433 29 A N -0.283 122.482 122.820 -0.093 0.000 1.903 29 A HA -0.335 3.985 4.320 -0.001 0.000 0.219 29 A C 2.463 179.997 177.584 -0.083 0.000 1.191 29 A CA 2.240 54.226 52.037 -0.084 0.000 0.638 29 A CB -0.728 18.237 19.000 -0.059 0.000 0.823 29 A HN 0.475 nan 8.150 nan 0.000 0.451 30 R N -0.354 120.105 120.500 -0.068 0.000 2.091 30 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 30 R C 2.259 178.498 176.300 -0.101 0.000 1.136 30 R CA 2.030 58.081 56.100 -0.081 0.000 0.959 30 R CB -1.508 28.758 30.300 -0.056 0.000 0.856 30 R HN 0.616 nan 8.270 nan 0.000 0.437 31 C N -0.341 118.932 119.300 -0.045 0.000 2.446 31 C HA 0.067 4.526 4.460 -0.001 0.000 0.277 31 C C 2.384 177.337 174.990 -0.061 0.000 1.275 31 C CA 0.586 59.615 59.018 0.018 0.000 1.727 31 C CB -1.087 26.703 27.740 0.085 0.000 2.010 31 C HN 0.606 nan 8.230 nan 0.000 0.486 32 L N 0.341 121.510 121.223 -0.091 0.000 2.201 32 L HA -0.027 4.312 4.340 -0.001 0.000 0.212 32 L C 2.333 179.116 176.870 -0.144 0.000 1.105 32 L CA 1.226 56.001 54.840 -0.108 0.000 0.775 32 L CB -0.492 41.507 42.059 -0.102 0.000 0.913 32 L HN 0.351 nan 8.230 nan 0.000 0.440 33 I N -1.194 119.283 120.570 -0.154 0.000 2.339 33 I HA -0.153 4.017 4.170 -0.001 0.000 0.245 33 I C 2.263 178.231 176.117 -0.247 0.000 1.096 33 I CA 0.678 61.879 61.300 -0.164 0.000 1.408 33 I CB -0.090 37.834 38.000 -0.128 0.000 1.092 33 I HN -0.053 nan 8.210 nan 0.000 0.423 34 V N -0.375 119.320 119.914 -0.365 0.000 2.719 34 V HA -0.162 3.958 4.120 -0.001 0.000 0.252 34 V C 0.104 175.697 176.094 -0.834 0.000 1.065 34 V CA 1.223 63.160 62.300 -0.606 0.000 1.086 34 V CB -0.555 30.807 31.823 -0.768 0.000 0.700 34 V HN 0.330 nan 8.190 nan 0.000 0.467 35 Y N -0.882 119.158 120.300 -0.434 0.000 2.658 35 Y HA 0.406 4.955 4.550 -0.001 0.000 0.362 35 Y C -2.026 173.200 175.900 -1.122 0.000 1.017 35 Y CA -3.085 54.398 58.100 -1.028 0.000 1.134 35 Y CB 0.364 38.275 38.460 -0.915 0.000 1.144 35 Y HN 0.180 nan 8.280 nan 0.000 0.655 36 P HA -0.154 nan 4.420 nan 0.000 0.222 36 P C 1.217 178.453 177.300 -0.106 0.000 1.147 36 P CA 1.437 64.394 63.100 -0.238 0.000 0.790 36 P CB -0.068 31.586 31.700 -0.077 0.000 0.780 37 W N 0.128 121.481 121.300 0.088 0.000 2.468 37 W HA -0.087 4.573 4.660 -0.000 0.000 0.262 37 W C 1.384 177.952 176.519 0.082 0.000 1.241 37 W CA 1.432 58.808 57.345 0.052 0.000 1.232 37 W CB -2.490 26.995 29.460 0.041 0.000 1.124 37 W HN -0.055 nan 8.180 nan 0.000 0.597 38 T N -2.074 112.421 114.554 -0.099 0.000 3.072 38 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 38 T C 1.537 176.414 174.700 0.295 0.000 1.127 38 T CA 1.265 63.485 62.100 0.201 0.000 1.107 38 T CB -0.410 68.526 68.868 0.114 0.000 0.910 38 T HN 0.424 nan 8.240 nan 0.000 0.513 39 Q N 1.218 121.108 119.800 0.150 0.000 2.124 39 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 39 Q C 2.441 178.536 176.000 0.158 0.000 0.977 39 Q CA 1.692 57.605 55.803 0.184 0.000 0.850 39 Q CB -0.256 28.532 28.738 0.085 0.000 0.901 39 Q HN 0.739 nan 8.270 nan 0.000 0.429 40 R N -0.341 120.166 120.500 0.013 0.000 2.127 40 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 40 R C 1.304 177.483 176.300 -0.202 0.000 1.134 40 R CA 1.729 57.757 56.100 -0.121 0.000 0.975 40 R CB -0.864 29.304 30.300 -0.219 0.000 0.865 40 R HN 0.236 nan 8.270 nan 0.000 0.447 41 Y N -0.453 119.798 120.300 -0.082 0.000 2.421 41 Y HA 0.041 4.590 4.550 -0.001 0.000 0.292 41 Y C 0.455 176.055 175.900 -0.500 0.000 1.136 41 Y CA 0.583 58.483 58.100 -0.334 0.000 1.255 41 Y CB -0.008 38.129 38.460 -0.537 0.000 0.991 41 Y HN 0.011 nan 8.280 nan 0.000 0.552 42 F N -0.953 119.054 119.950 0.094 0.000 2.942 42 F HA 0.403 4.929 4.527 -0.001 0.000 0.324 42 F C 1.577 177.506 175.800 0.215 0.000 1.265 42 F CA -0.776 57.273 58.000 0.082 0.000 1.255 42 F CB 0.018 38.897 39.000 -0.201 0.000 1.048 42 F HN -0.088 nan 8.300 nan 0.000 0.512 43 G N 0.697 109.652 108.800 0.258 0.000 2.432 43 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 43 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 43 G C 1.140 176.150 174.900 0.183 0.000 1.135 43 G CA 0.546 45.752 45.100 0.176 0.000 0.767 43 G HN 0.537 nan 8.290 nan 0.000 0.550 44 N N -0.658 118.163 118.700 0.201 0.000 2.376 44 N HA 0.173 4.913 4.740 -0.001 0.000 0.249 44 N C -0.377 175.117 175.510 -0.027 0.000 1.140 44 N CA -0.393 52.697 53.050 0.067 0.000 0.870 44 N CB 0.054 38.530 38.487 -0.018 0.000 1.124 44 N HN 0.159 nan 8.380 nan 0.000 0.505 45 F N 1.544 121.545 119.950 0.085 0.000 2.837 45 F HA 0.329 4.855 4.527 -0.001 0.000 0.298 45 F C 1.515 177.341 175.800 0.044 0.000 1.161 45 F CA 0.092 58.133 58.000 0.070 0.000 1.353 45 F CB 0.287 39.337 39.000 0.084 0.000 0.951 45 F HN 0.297 nan 8.300 nan 0.000 0.508 46 G N 0.951 109.825 108.800 0.124 0.000 2.681 46 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 46 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 46 G C -0.488 174.473 174.900 0.102 0.000 1.353 46 G CA -0.866 44.288 45.100 0.089 0.000 0.872 46 G HN 0.312 nan 8.290 nan 0.000 0.557 47 N N 0.295 119.043 118.700 0.079 0.000 2.452 47 N HA 0.396 5.136 4.740 -0.001 0.000 0.266 47 N C 0.675 176.244 175.510 0.098 0.000 1.175 47 N CA 0.046 53.147 53.050 0.085 0.000 0.945 47 N CB 0.079 38.603 38.487 0.061 0.000 1.063 47 N HN 0.620 nan 8.380 nan 0.000 0.472 48 L N 4.197 125.491 121.223 0.118 0.000 3.291 48 L HA 0.187 4.527 4.340 -0.001 0.000 0.307 48 L C 0.594 177.531 176.870 0.111 0.000 1.303 48 L CA -0.400 54.497 54.840 0.095 0.000 0.949 48 L CB -0.127 41.977 42.059 0.076 0.000 1.375 48 L HN 0.535 nan 8.230 nan 0.000 0.596 49 Y N 1.666 121.974 120.300 0.015 0.000 2.352 49 Y HA -0.026 4.524 4.550 -0.001 0.000 0.292 49 Y C 1.154 177.056 175.900 0.005 0.000 1.136 49 Y CA 1.020 59.127 58.100 0.012 0.000 1.227 49 Y CB 0.508 38.975 38.460 0.011 0.000 0.991 49 Y HN 0.529 nan 8.280 nan 0.000 0.545 50 N N -1.792 116.948 118.700 0.067 0.000 3.046 50 N HA 0.136 4.876 4.740 -0.001 0.000 0.243 50 N C 0.401 175.918 175.510 0.012 0.000 1.452 50 N CA 0.180 53.232 53.050 0.004 0.000 0.882 50 N CB 0.893 39.438 38.487 0.096 0.000 1.425 50 N HN 0.055 nan 8.380 nan 0.000 0.517 51 A N 1.440 124.252 122.820 -0.015 0.000 1.869 51 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 51 A C 2.168 179.750 177.584 -0.003 0.000 1.203 51 A CA 3.150 55.174 52.037 -0.021 0.000 0.638 51 A CB -1.465 17.516 19.000 -0.031 0.000 0.831 51 A HN 0.978 nan 8.150 nan 0.000 0.450 52 A N -0.905 121.924 122.820 0.014 0.000 2.067 52 A HA 0.242 4.562 4.320 -0.001 0.000 0.219 52 A C 2.375 179.976 177.584 0.028 0.000 1.158 52 A CA 1.917 53.965 52.037 0.018 0.000 0.661 52 A CB -0.752 18.262 19.000 0.023 0.000 0.801 52 A HN 1.079 nan 8.150 nan 0.000 0.452 53 A N -0.064 122.784 122.820 0.047 0.000 1.898 53 A HA 0.060 4.380 4.320 -0.001 0.000 0.214 53 A C 2.012 179.619 177.584 0.038 0.000 1.183 53 A CA 1.228 53.298 52.037 0.056 0.000 0.622 53 A CB -0.486 18.576 19.000 0.103 0.000 0.824 53 A HN 0.436 nan 8.150 nan 0.000 0.444 54 I N -0.279 120.305 120.570 0.024 0.000 2.286 54 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 54 I C 2.419 178.533 176.117 -0.006 0.000 1.115 54 I CA 1.017 62.317 61.300 0.001 0.000 1.392 54 I CB -0.196 37.789 38.000 -0.026 0.000 1.065 54 I HN 0.259 nan 8.210 nan 0.000 0.418 55 M N -0.307 119.290 119.600 -0.004 0.000 2.319 55 M HA -0.007 4.472 4.480 -0.001 0.000 0.265 55 M C 1.924 178.226 176.300 0.003 0.000 1.068 55 M CA 1.267 56.563 55.300 -0.007 0.000 1.118 55 M CB -1.054 31.541 32.600 -0.008 0.000 1.395 55 M HN 0.315 nan 8.290 nan 0.000 0.435 56 G N -0.091 108.716 108.800 0.011 0.000 3.453 56 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.263 56 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.263 56 G C 0.252 175.166 174.900 0.023 0.000 1.060 56 G CA -0.296 44.814 45.100 0.016 0.000 0.793 56 G HN 0.298 nan 8.290 nan 0.000 0.532 57 N N 1.748 120.464 118.700 0.027 0.000 2.420 57 N HA 0.139 4.879 4.740 -0.001 0.000 0.262 57 N C -1.095 174.445 175.510 0.050 0.000 1.144 57 N CA -1.608 51.467 53.050 0.042 0.000 0.952 57 N CB 2.251 40.767 38.487 0.048 0.000 1.081 57 N HN -0.038 nan 8.380 nan 0.000 0.480 58 P HA -0.122 nan 4.420 nan 0.000 0.218 58 P C 1.394 178.749 177.300 0.092 0.000 1.149 58 P CA 1.202 64.337 63.100 0.058 0.000 0.817 58 P CB 0.341 32.068 31.700 0.045 0.000 0.785 59 M N -1.281 118.393 119.600 0.123 0.000 2.175 59 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 59 M C 2.039 178.518 176.300 0.297 0.000 1.063 59 M CA 1.328 56.764 55.300 0.225 0.000 1.119 59 M CB -0.508 32.233 32.600 0.235 0.000 1.377 59 M HN -0.142 nan 8.290 nan 0.000 0.415 60 I N 0.442 121.106 120.570 0.157 0.000 2.353 60 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 60 I C 2.703 178.836 176.117 0.028 0.000 1.119 60 I CA 1.187 62.494 61.300 0.013 0.000 1.417 60 I CB -1.479 36.483 38.000 -0.063 0.000 1.078 60 I HN 0.181 nan 8.210 nan 0.000 0.421 61 A N 0.973 123.825 122.820 0.054 0.000 1.902 61 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 61 A C 2.392 180.027 177.584 0.085 0.000 1.181 61 A CA 1.607 53.677 52.037 0.054 0.000 0.623 61 A CB -0.459 18.570 19.000 0.048 0.000 0.818 61 A HN 0.302 nan 8.150 nan 0.000 0.443 62 K N -1.595 118.879 120.400 0.123 0.000 2.002 62 K HA -0.193 4.127 4.320 -0.001 0.000 0.209 62 K C 2.127 178.828 176.600 0.167 0.000 1.048 62 K CA 1.824 58.198 56.287 0.146 0.000 0.930 62 K CB -0.322 32.279 32.500 0.168 0.000 0.714 62 K HN 0.691 nan 8.250 nan 0.000 0.438 63 H N -0.389 118.758 119.070 0.128 0.000 2.423 63 H HA -0.013 4.543 4.556 -0.001 0.000 0.297 63 H C 1.899 177.241 175.328 0.023 0.000 1.075 63 H CA 1.610 57.712 56.048 0.090 0.000 1.342 63 H CB -0.232 29.521 29.762 -0.015 0.000 1.395 63 H HN 0.299 nan 8.280 nan 0.000 0.530 64 G N -1.130 107.689 108.800 0.032 0.000 2.442 64 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 64 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 64 G C 1.698 176.602 174.900 0.006 0.000 1.141 64 G CA 1.321 46.419 45.100 -0.003 0.000 0.763 64 G HN 0.436 nan 8.290 nan 0.000 0.554 65 T N 0.971 115.556 114.554 0.052 0.000 2.746 65 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 65 T C 2.627 177.417 174.700 0.149 0.000 1.039 65 T CA 1.727 63.907 62.100 0.132 0.000 1.142 65 T CB -0.567 68.405 68.868 0.173 0.000 0.866 65 T HN 0.287 nan 8.240 nan 0.000 0.444 66 T N 2.367 116.934 114.554 0.023 0.000 2.684 66 T HA -0.035 4.314 4.350 -0.001 0.000 0.267 66 T C 1.989 176.648 174.700 -0.069 0.000 1.036 66 T CA 1.092 63.164 62.100 -0.047 0.000 1.148 66 T CB -0.515 68.222 68.868 -0.218 0.000 0.863 66 T HN 0.315 nan 8.240 nan 0.000 0.436 67 I N 0.797 121.274 120.570 -0.154 0.000 2.099 67 I HA -0.171 3.999 4.170 -0.001 0.000 0.239 67 I C 2.428 178.535 176.117 -0.017 0.000 1.066 67 I CA 1.068 62.329 61.300 -0.064 0.000 1.324 67 I CB -0.447 37.543 38.000 -0.016 0.000 1.037 67 I HN 0.180 nan 8.210 nan 0.000 0.401 68 L N 0.095 121.290 121.223 -0.046 0.000 2.043 68 L HA -0.290 4.049 4.340 -0.001 0.000 0.212 68 L C 2.550 179.244 176.870 -0.293 0.000 1.075 68 L CA 2.233 56.962 54.840 -0.184 0.000 0.752 68 L CB -1.496 40.380 42.059 -0.306 0.000 0.891 68 L HN 0.385 nan 8.230 nan 0.000 0.432 69 H N -1.299 117.718 119.070 -0.089 0.000 2.457 69 H HA -0.064 4.492 4.556 -0.001 0.000 0.294 69 H C 2.153 177.489 175.328 0.013 0.000 1.064 69 H CA 1.101 57.157 56.048 0.013 0.000 1.330 69 H CB -0.063 29.753 29.762 0.091 0.000 1.395 69 H HN 0.361 nan 8.280 nan 0.000 0.541 70 G N 0.073 108.932 108.800 0.099 0.000 2.402 70 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 70 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 70 G C 1.562 176.551 174.900 0.149 0.000 1.162 70 G CA 0.526 45.663 45.100 0.061 0.000 0.777 70 G HN 0.267 nan 8.290 nan 0.000 0.539 71 L N 0.371 121.668 121.223 0.123 0.000 2.017 71 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 71 L C 2.530 179.388 176.870 -0.020 0.000 1.073 71 L CA 1.589 56.535 54.840 0.176 0.000 0.745 71 L CB -0.478 41.751 42.059 0.283 0.000 0.894 71 L HN 0.226 nan 8.230 nan 0.000 0.432 72 D N 0.004 120.312 120.400 -0.154 0.000 2.158 72 D HA -0.260 4.380 4.640 -0.001 0.000 0.197 72 D C 2.327 178.590 176.300 -0.061 0.000 0.995 72 D CA 1.185 55.070 54.000 -0.193 0.000 0.846 72 D CB 0.040 40.860 40.800 0.033 0.000 0.941 72 D HN 0.047 nan 8.370 nan 0.000 0.456 73 R N -0.429 120.108 120.500 0.061 0.000 2.105 73 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 73 R C 2.116 178.458 176.300 0.070 0.000 1.135 73 R CA 1.376 57.538 56.100 0.104 0.000 0.967 73 R CB -0.259 30.152 30.300 0.186 0.000 0.861 73 R HN 0.261 nan 8.270 nan 0.000 0.442 74 A N 0.018 122.880 122.820 0.069 0.000 1.897 74 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 74 A C 2.212 179.777 177.584 -0.031 0.000 1.181 74 A CA 1.216 53.228 52.037 -0.042 0.000 0.620 74 A CB -0.413 18.481 19.000 -0.177 0.000 0.821 74 A HN 0.204 nan 8.150 nan 0.000 0.443 75 V N -0.025 119.787 119.914 -0.170 0.000 2.453 75 V HA -0.242 3.878 4.120 -0.001 0.000 0.252 75 V C 2.313 178.268 176.094 -0.231 0.000 1.068 75 V CA 2.381 64.447 62.300 -0.389 0.000 1.070 75 V CB -0.577 30.829 31.823 -0.693 0.000 0.664 75 V HN 0.432 nan 8.190 nan 0.000 0.461 76 K N 0.211 120.533 120.400 -0.130 0.000 2.459 76 K HA 0.107 4.427 4.320 -0.001 0.000 0.193 76 K C 0.659 177.232 176.600 -0.045 0.000 1.030 76 K CA 0.400 56.645 56.287 -0.071 0.000 1.026 76 K CB 0.024 32.510 32.500 -0.024 0.000 0.809 76 K HN 0.455 nan 8.250 nan 0.000 0.504 77 N N -0.084 118.590 118.700 -0.044 0.000 2.628 77 N HA 0.073 4.813 4.740 -0.001 0.000 0.299 77 N C 0.132 175.643 175.510 0.001 0.000 1.834 77 N CA -0.007 53.035 53.050 -0.014 0.000 0.871 77 N CB 0.772 39.261 38.487 0.004 0.000 1.377 77 N HN -0.020 nan 8.380 nan 0.000 0.493 78 M N -0.165 119.426 119.600 -0.016 0.000 2.267 78 M HA -0.065 4.414 4.480 -0.001 0.000 0.263 78 M C 0.405 176.890 176.300 0.307 0.000 1.063 78 M CA 1.479 56.805 55.300 0.044 0.000 1.090 78 M CB -0.223 32.231 32.600 -0.243 0.000 1.392 78 M HN 0.082 nan 8.290 nan 0.000 0.422 79 D N -0.566 119.948 120.400 0.191 0.000 2.368 79 D HA 0.074 4.714 4.640 -0.001 0.000 0.218 79 D C 0.266 176.620 176.300 0.090 0.000 1.112 79 D CA 0.227 54.337 54.000 0.184 0.000 0.834 79 D CB 0.046 40.935 40.800 0.149 0.000 0.953 79 D HN 0.259 nan 8.370 nan 0.000 0.505 80 N N 0.368 119.106 118.700 0.065 0.000 2.545 80 N HA 0.164 4.904 4.740 -0.001 0.000 0.283 80 N C 0.887 176.393 175.510 -0.006 0.000 1.596 80 N CA -0.041 53.025 53.050 0.026 0.000 0.862 80 N CB 0.243 38.745 38.487 0.025 0.000 1.422 80 N HN -0.075 nan 8.380 nan 0.000 0.489 81 I N 0.020 120.571 120.570 -0.031 0.000 2.252 81 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 81 I C 2.325 178.343 176.117 -0.165 0.000 1.102 81 I CA 0.857 62.059 61.300 -0.162 0.000 1.385 81 I CB 0.006 37.880 38.000 -0.211 0.000 1.064 81 I HN 0.275 nan 8.210 nan 0.000 0.414 82 K N 1.443 121.791 120.400 -0.086 0.000 2.034 82 K HA -0.271 4.048 4.320 -0.001 0.000 0.214 82 K C 2.161 178.771 176.600 0.016 0.000 1.051 82 K CA 2.030 58.296 56.287 -0.036 0.000 0.931 82 K CB -0.185 32.302 32.500 -0.021 0.000 0.715 82 K HN 0.314 nan 8.250 nan 0.000 0.446 83 A N 0.258 123.088 122.820 0.017 0.000 1.898 83 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 83 A C 2.170 179.793 177.584 0.065 0.000 1.181 83 A CA 2.062 54.120 52.037 0.035 0.000 0.620 83 A CB -0.926 18.089 19.000 0.025 0.000 0.819 83 A HN 0.481 nan 8.150 nan 0.000 0.442 84 T N -1.275 113.323 114.554 0.074 0.000 2.803 84 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 84 T C 1.212 176.092 174.700 0.299 0.000 1.052 84 T CA 1.470 63.656 62.100 0.143 0.000 1.136 84 T CB -0.348 68.582 68.868 0.105 0.000 0.864 84 T HN 0.502 nan 8.240 nan 0.000 0.467 85 Y N 0.578 120.859 120.300 -0.032 0.000 2.468 85 Y HA 0.575 5.125 4.550 -0.001 0.000 0.268 85 Y C 2.068 177.942 175.900 -0.042 0.000 1.177 85 Y CA -1.353 56.717 58.100 -0.050 0.000 1.265 85 Y CB -0.898 37.503 38.460 -0.098 0.000 1.103 85 Y HN 0.175 nan 8.280 nan 0.000 0.522 86 A N -0.008 122.872 122.820 0.100 0.000 1.908 86 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 86 A C 2.221 179.813 177.584 0.012 0.000 1.181 86 A CA 1.726 53.787 52.037 0.040 0.000 0.627 86 A CB -0.206 18.811 19.000 0.029 0.000 0.818 86 A HN 0.317 nan 8.150 nan 0.000 0.445 87 E N -0.128 120.078 120.200 0.010 0.000 2.106 87 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 87 E C 2.084 178.675 176.600 -0.015 0.000 0.984 87 E CA 0.914 57.310 56.400 -0.007 0.000 0.806 87 E CB -0.334 29.362 29.700 -0.006 0.000 0.750 87 E HN 0.668 nan 8.360 nan 0.000 0.458 88 L N 0.805 122.007 121.223 -0.035 0.000 2.046 88 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 88 L C 2.776 179.707 176.870 0.101 0.000 1.077 88 L CA 1.054 55.890 54.840 -0.007 0.000 0.747 88 L CB -0.506 41.406 42.059 -0.245 0.000 0.896 88 L HN 0.117 nan 8.230 nan 0.000 0.432 89 S N -0.275 115.425 115.700 -0.000 0.000 2.359 89 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 89 S C 1.973 176.579 174.600 0.010 0.000 1.035 89 S CA 1.642 59.835 58.200 -0.012 0.000 1.018 89 S CB -0.196 62.982 63.200 -0.037 0.000 0.876 89 S HN 0.185 nan 8.310 nan 0.000 0.448 90 V N 1.963 121.869 119.914 -0.014 0.000 2.307 90 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 90 V C 2.442 178.502 176.094 -0.057 0.000 1.045 90 V CA 1.807 64.082 62.300 -0.042 0.000 1.024 90 V CB -0.798 31.000 31.823 -0.042 0.000 0.651 90 V HN 0.550 nan 8.190 nan 0.000 0.449 91 L N 0.284 121.474 121.223 -0.054 0.000 1.971 91 L HA -0.263 4.077 4.340 -0.001 0.000 0.215 91 L C 2.339 179.119 176.870 -0.150 0.000 1.072 91 L CA 2.389 57.156 54.840 -0.122 0.000 0.758 91 L CB -1.033 40.924 42.059 -0.170 0.000 0.889 91 L HN 0.447 nan 8.230 nan 0.000 0.433 92 H N -1.514 117.535 119.070 -0.036 0.000 2.457 92 H HA -0.007 4.549 4.556 -0.001 0.000 0.294 92 H C 2.101 177.429 175.328 -0.001 0.000 1.064 92 H CA 1.360 57.421 56.048 0.021 0.000 1.330 92 H CB 0.067 29.938 29.762 0.180 0.000 1.395 92 H HN 0.391 nan 8.280 nan 0.000 0.541 93 S N -0.528 115.210 115.700 0.063 0.000 2.527 93 S HA -0.018 4.452 4.470 -0.001 0.000 0.225 93 S C 1.753 176.221 174.600 -0.220 0.000 1.046 93 S CA 0.293 58.484 58.200 -0.014 0.000 0.929 93 S CB 0.243 63.450 63.200 0.012 0.000 0.851 93 S HN 0.217 nan 8.310 nan 0.000 0.565 94 E N 1.624 121.693 120.200 -0.218 0.000 2.107 94 E HA 0.038 4.388 4.350 -0.001 0.000 0.191 94 E C 1.930 178.252 176.600 -0.463 0.000 0.982 94 E CA 0.995 57.223 56.400 -0.288 0.000 0.809 94 E CB 0.009 29.627 29.700 -0.136 0.000 0.756 94 E HN 0.340 nan 8.360 nan 0.000 0.459 95 K N -0.229 119.971 120.400 -0.333 0.000 2.108 95 K HA 0.101 4.421 4.320 -0.001 0.000 0.204 95 K C 1.801 178.241 176.600 -0.267 0.000 1.036 95 K CA 0.456 56.593 56.287 -0.251 0.000 0.965 95 K CB 0.057 32.477 32.500 -0.134 0.000 0.804 95 K HN 0.068 nan 8.250 nan 0.000 0.454 96 L N 0.028 121.120 121.223 -0.219 0.000 2.375 96 L HA 0.033 4.373 4.340 -0.001 0.000 0.215 96 L C -0.063 176.851 176.870 0.074 0.000 1.108 96 L CA 0.181 54.980 54.840 -0.068 0.000 0.830 96 L CB -0.296 41.686 42.059 -0.129 0.000 0.959 96 L HN 0.393 nan 8.230 nan 0.000 0.457 97 H N -0.625 118.468 119.070 0.039 0.000 2.692 97 H HA -0.107 4.449 4.556 -0.001 0.000 0.316 97 H C -0.107 175.251 175.328 0.049 0.000 1.176 97 H CA 0.092 56.175 56.048 0.058 0.000 1.142 97 H CB -1.972 27.835 29.762 0.076 0.000 1.475 97 H HN 0.055 nan 8.280 nan 0.000 0.423 98 V N 1.539 121.420 119.914 -0.055 0.000 2.446 98 V HA -0.034 4.085 4.120 -0.001 0.000 0.276 98 V C 1.306 177.201 176.094 -0.332 0.000 1.030 98 V CA -0.042 61.985 62.300 -0.454 0.000 1.033 98 V CB 1.269 32.687 31.823 -0.675 0.000 0.993 98 V HN 0.353 nan 8.190 nan 0.000 0.477 99 D N 8.362 128.644 120.400 -0.197 0.000 2.493 99 D HA 0.028 4.668 4.640 -0.001 0.000 0.240 99 D C -1.267 174.844 176.300 -0.314 0.000 1.142 99 D CA -1.170 52.759 54.000 -0.118 0.000 0.872 99 D CB 1.872 42.676 40.800 0.006 0.000 1.173 99 D HN 0.294 nan 8.370 nan 0.000 0.467 100 P HA -0.152 nan 4.420 nan 0.000 0.221 100 P C 0.840 178.113 177.300 -0.045 0.000 1.145 100 P CA 0.804 63.879 63.100 -0.041 0.000 0.795 100 P CB 0.313 32.126 31.700 0.190 0.000 0.775 101 D N -0.398 119.966 120.400 -0.060 0.000 2.264 101 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 101 D C 1.671 177.934 176.300 -0.061 0.000 0.966 101 D CA 0.807 54.791 54.000 -0.026 0.000 0.864 101 D CB -0.473 40.318 40.800 -0.015 0.000 0.933 101 D HN -0.029 nan 8.370 nan 0.000 0.499 102 N N -0.330 118.270 118.700 -0.168 0.000 2.244 102 N HA -0.136 4.604 4.740 -0.001 0.000 0.183 102 N C 1.504 176.923 175.510 -0.151 0.000 1.016 102 N CA 0.581 53.526 53.050 -0.176 0.000 0.866 102 N CB -0.346 37.986 38.487 -0.257 0.000 0.980 102 N HN 0.278 nan 8.380 nan 0.000 0.430 103 F N 1.916 121.840 119.950 -0.044 0.000 2.161 103 F HA -0.078 4.449 4.527 -0.001 0.000 0.300 103 F C 2.264 178.043 175.800 -0.036 0.000 1.089 103 F CA 0.899 58.866 58.000 -0.055 0.000 1.282 103 F CB -0.459 38.495 39.000 -0.077 0.000 1.010 103 F HN -0.010 nan 8.300 nan 0.000 0.485 104 K N 0.176 120.663 120.400 0.145 0.000 2.062 104 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 104 K C 2.116 178.736 176.600 0.033 0.000 1.051 104 K CA 1.085 57.417 56.287 0.076 0.000 0.941 104 K CB -0.478 32.053 32.500 0.051 0.000 0.719 104 K HN 0.260 nan 8.250 nan 0.000 0.440 105 L N 0.792 121.989 121.223 -0.043 0.000 2.012 105 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 105 L C 2.512 179.412 176.870 0.050 0.000 1.073 105 L CA 0.821 55.572 54.840 -0.147 0.000 0.748 105 L CB -0.544 41.256 42.059 -0.432 0.000 0.891 105 L HN 0.170 nan 8.230 nan 0.000 0.431 106 L N -0.507 120.761 121.223 0.075 0.000 2.017 106 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 106 L C 2.646 179.588 176.870 0.119 0.000 1.073 106 L CA 1.722 56.633 54.840 0.119 0.000 0.745 106 L CB -0.507 41.631 42.059 0.132 0.000 0.894 106 L HN 0.076 nan 8.230 nan 0.000 0.432 107 S N -0.113 115.652 115.700 0.107 0.000 2.365 107 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 107 S C 1.598 176.276 174.600 0.130 0.000 1.039 107 S CA 1.596 59.853 58.200 0.096 0.000 1.033 107 S CB -0.565 62.670 63.200 0.059 0.000 0.887 107 S HN 0.560 nan 8.310 nan 0.000 0.447 108 D N 0.645 121.124 120.400 0.131 0.000 2.117 108 D HA -0.050 4.589 4.640 -0.001 0.000 0.197 108 D C 2.082 178.476 176.300 0.158 0.000 0.987 108 D CA 0.775 54.869 54.000 0.157 0.000 0.829 108 D CB -0.583 40.312 40.800 0.160 0.000 0.961 108 D HN 0.365 nan 8.370 nan 0.000 0.460 109 C N 0.410 119.807 119.300 0.162 0.000 2.429 109 C HA -0.094 4.366 4.460 -0.001 0.000 0.277 109 C C 2.686 177.720 174.990 0.073 0.000 1.262 109 C CA 0.050 59.136 59.018 0.113 0.000 1.733 109 C CB -0.983 26.825 27.740 0.114 0.000 2.010 109 C HN 0.323 nan 8.230 nan 0.000 0.483 110 L N 1.188 122.473 121.223 0.102 0.000 2.012 110 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 110 L C 2.525 179.461 176.870 0.109 0.000 1.073 110 L CA 2.378 57.283 54.840 0.107 0.000 0.748 110 L CB -1.304 40.855 42.059 0.168 0.000 0.891 110 L HN 0.294 nan 8.230 nan 0.000 0.431 111 T N 0.071 114.748 114.554 0.205 0.000 2.684 111 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 111 T C 1.975 176.608 174.700 -0.111 0.000 1.036 111 T CA 2.221 64.438 62.100 0.194 0.000 1.148 111 T CB -0.410 68.664 68.868 0.343 0.000 0.863 111 T HN 0.355 nan 8.240 nan 0.000 0.436 112 I N 0.670 121.221 120.570 -0.032 0.000 2.315 112 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 112 I C 2.414 178.445 176.117 -0.143 0.000 1.117 112 I CA 0.729 61.983 61.300 -0.078 0.000 1.404 112 I CB -0.330 37.667 38.000 -0.005 0.000 1.071 112 I HN 0.096 nan 8.210 nan 0.000 0.419 113 V N 0.254 120.096 119.914 -0.119 0.000 2.343 113 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 113 V C 2.407 178.364 176.094 -0.228 0.000 1.051 113 V CA 1.468 63.687 62.300 -0.135 0.000 1.036 113 V CB -0.399 31.373 31.823 -0.085 0.000 0.654 113 V HN 0.232 nan 8.190 nan 0.000 0.451 114 V N 0.269 119.984 119.914 -0.332 0.000 2.358 114 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 114 V C 2.723 178.371 176.094 -0.743 0.000 1.047 114 V CA 1.900 63.878 62.300 -0.538 0.000 1.035 114 V CB -1.081 30.323 31.823 -0.699 0.000 0.658 114 V HN 0.551 nan 8.190 nan 0.000 0.452 115 A N 0.128 122.394 122.820 -0.924 0.000 1.908 115 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 115 A C 2.397 179.791 177.584 -0.317 0.000 1.181 115 A CA 2.274 53.847 52.037 -0.774 0.000 0.627 115 A CB -0.800 17.921 19.000 -0.464 0.000 0.818 115 A HN 0.588 nan 8.150 nan 0.000 0.445 116 A N -1.299 121.379 122.820 -0.237 0.000 1.969 116 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 116 A C 2.163 179.673 177.584 -0.124 0.000 1.169 116 A CA 1.663 53.619 52.037 -0.136 0.000 0.635 116 A CB -0.416 18.519 19.000 -0.107 0.000 0.810 116 A HN 0.676 nan 8.150 nan 0.000 0.445 117 Q N -0.563 119.138 119.800 -0.165 0.000 2.062 117 Q HA 0.037 4.377 4.340 -0.001 0.000 0.196 117 Q C 1.837 177.771 176.000 -0.110 0.000 0.967 117 Q CA 1.024 56.749 55.803 -0.130 0.000 0.832 117 Q CB -0.092 28.560 28.738 -0.143 0.000 0.899 117 Q HN 0.657 nan 8.270 nan 0.000 0.442 118 L N -0.227 120.914 121.223 -0.137 0.000 2.341 118 L HA 0.137 4.476 4.340 -0.001 0.000 0.214 118 L C 1.452 178.318 176.870 -0.007 0.000 1.115 118 L CA 0.371 55.174 54.840 -0.063 0.000 0.820 118 L CB -0.545 41.493 42.059 -0.034 0.000 0.944 118 L HN 0.475 nan 8.230 nan 0.000 0.452 119 G N 0.780 109.572 108.800 -0.014 0.000 2.596 119 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.295 119 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.295 119 G C 0.848 175.793 174.900 0.075 0.000 1.240 119 G CA 0.448 45.561 45.100 0.021 0.000 0.985 119 G HN 0.182 nan 8.290 nan 0.000 0.555 120 K N 0.768 121.201 120.400 0.054 0.000 2.286 120 K HA -0.041 4.279 4.320 -0.001 0.000 0.203 120 K C 2.937 179.577 176.600 0.066 0.000 1.045 120 K CA 1.630 57.952 56.287 0.058 0.000 0.935 120 K CB -0.439 32.082 32.500 0.036 0.000 0.737 120 K HN 0.669 nan 8.250 nan 0.000 0.460 121 A N 0.657 123.517 122.820 0.068 0.000 2.015 121 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 121 A C 1.065 178.705 177.584 0.093 0.000 1.163 121 A CA 0.429 52.504 52.037 0.064 0.000 0.646 121 A CB -0.331 18.694 19.000 0.042 0.000 0.806 121 A HN 0.275 nan 8.150 nan 0.000 0.448 122 F N 2.719 122.646 119.950 -0.037 0.000 2.678 122 F HA 0.271 4.797 4.527 -0.001 0.000 0.358 122 F C 1.103 176.906 175.800 0.004 0.000 1.256 122 F CA -0.399 57.575 58.000 -0.043 0.000 1.278 122 F CB -0.395 38.556 39.000 -0.082 0.000 1.681 122 F HN 0.220 nan 8.300 nan 0.000 0.661 123 S N 1.523 117.143 115.700 -0.133 0.000 2.652 123 S HA 0.450 4.919 4.470 -0.001 0.000 0.267 123 S C 1.607 176.108 174.600 -0.166 0.000 1.201 123 S CA -0.296 57.853 58.200 -0.084 0.000 0.996 123 S CB 0.930 64.121 63.200 -0.014 0.000 1.054 123 S HN 0.514 nan 8.310 nan 0.000 0.561 124 G N 0.346 109.104 108.800 -0.070 0.000 2.418 124 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 124 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 124 G C 1.252 176.131 174.900 -0.035 0.000 1.158 124 G CA 0.554 45.623 45.100 -0.052 0.000 0.771 124 G HN 0.783 nan 8.290 nan 0.000 0.545 125 E N 0.520 120.717 120.200 -0.005 0.000 2.106 125 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 125 E C 2.769 179.514 176.600 0.242 0.000 0.984 125 E CA 0.694 57.135 56.400 0.068 0.000 0.806 125 E CB -0.463 29.195 29.700 -0.071 0.000 0.750 125 E HN 0.357 nan 8.360 nan 0.000 0.458 126 V N 1.731 121.711 119.914 0.110 0.000 2.323 126 V HA -0.246 3.874 4.120 -0.001 0.000 0.244 126 V C 2.684 178.643 176.094 -0.224 0.000 1.041 126 V CA 1.882 64.158 62.300 -0.040 0.000 1.025 126 V CB -0.563 31.164 31.823 -0.161 0.000 0.656 126 V HN 0.250 nan 8.190 nan 0.000 0.451 127 Q N -0.095 119.399 119.800 -0.510 0.000 2.181 127 Q HA -0.236 4.103 4.340 -0.001 0.000 0.205 127 Q C 2.219 178.239 176.000 0.034 0.000 0.980 127 Q CA 1.911 57.477 55.803 -0.393 0.000 0.862 127 Q CB -0.239 28.269 28.738 -0.383 0.000 0.905 127 Q HN 0.644 nan 8.270 nan 0.000 0.429 128 A N 0.865 123.717 122.820 0.053 0.000 1.865 128 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 128 A C 2.302 180.010 177.584 0.206 0.000 1.191 128 A CA 1.921 54.035 52.037 0.129 0.000 0.623 128 A CB -1.093 17.976 19.000 0.115 0.000 0.826 128 A HN 0.568 nan 8.150 nan 0.000 0.444 129 A N -1.674 121.294 122.820 0.246 0.000 1.902 129 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 129 A C 2.122 179.912 177.584 0.343 0.000 1.181 129 A CA 1.512 53.721 52.037 0.288 0.000 0.623 129 A CB -0.701 18.409 19.000 0.183 0.000 0.818 129 A HN 0.619 nan 8.150 nan 0.000 0.443 130 F N -0.029 120.013 119.950 0.153 0.000 2.186 130 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 130 F C 2.555 178.547 175.800 0.320 0.000 1.090 130 F CA 1.920 60.071 58.000 0.253 0.000 1.307 130 F CB 0.045 39.187 39.000 0.236 0.000 1.019 130 F HN 0.305 nan 8.300 nan 0.000 0.489 131 Q N 1.216 121.170 119.800 0.256 0.000 2.079 131 Q HA -0.212 4.127 4.340 -0.001 0.000 0.200 131 Q C 2.130 178.198 176.000 0.113 0.000 0.974 131 Q CA 1.925 57.812 55.803 0.139 0.000 0.840 131 Q CB -0.358 28.475 28.738 0.158 0.000 0.898 131 Q HN 0.432 nan 8.270 nan 0.000 0.430 132 K N -0.926 119.588 120.400 0.190 0.000 2.032 132 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 132 K C 1.929 178.697 176.600 0.280 0.000 1.048 132 K CA 1.506 57.915 56.287 0.203 0.000 0.927 132 K CB -0.482 32.183 32.500 0.274 0.000 0.712 132 K HN 0.290 nan 8.250 nan 0.000 0.441 133 F N 1.555 121.644 119.950 0.233 0.000 2.102 133 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 133 F C 1.625 177.420 175.800 -0.007 0.000 1.105 133 F CA 1.402 59.516 58.000 0.191 0.000 1.239 133 F CB -0.289 38.716 39.000 0.009 0.000 0.991 133 F HN -0.028 nan 8.300 nan 0.000 0.474 134 L N -0.428 120.619 121.223 -0.293 0.000 2.083 134 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 134 L C 2.551 179.266 176.870 -0.258 0.000 1.083 134 L CA 1.373 55.974 54.840 -0.399 0.000 0.752 134 L CB -0.996 40.900 42.059 -0.271 0.000 0.899 134 L HN 0.117 nan 8.230 nan 0.000 0.433 135 S N -0.439 115.183 115.700 -0.129 0.000 2.370 135 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 135 S C 2.026 176.551 174.600 -0.127 0.000 1.033 135 S CA 1.359 59.507 58.200 -0.087 0.000 1.011 135 S CB -0.247 62.934 63.200 -0.032 0.000 0.852 135 S HN 0.183 nan 8.310 nan 0.000 0.457 136 V N 1.117 120.943 119.914 -0.147 0.000 2.358 136 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 136 V C 2.289 178.229 176.094 -0.257 0.000 1.047 136 V CA 1.252 63.457 62.300 -0.158 0.000 1.035 136 V CB -0.666 31.118 31.823 -0.064 0.000 0.658 136 V HN 0.322 nan 8.190 nan 0.000 0.452 137 V N -0.363 119.305 119.914 -0.410 0.000 2.295 137 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 137 V C 2.435 178.358 176.094 -0.284 0.000 1.049 137 V CA 1.940 63.964 62.300 -0.460 0.000 1.024 137 V CB -0.261 31.185 31.823 -0.629 0.000 0.648 137 V HN 0.390 nan 8.190 nan 0.000 0.447 138 V N -0.387 119.368 119.914 -0.266 0.000 2.295 138 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 138 V C 2.705 178.657 176.094 -0.237 0.000 1.049 138 V CA 2.394 64.535 62.300 -0.265 0.000 1.024 138 V CB -0.655 31.099 31.823 -0.114 0.000 0.648 138 V HN 0.650 nan 8.190 nan 0.000 0.447 139 S N 0.085 115.698 115.700 -0.145 0.000 2.370 139 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 139 S C 2.047 176.587 174.600 -0.100 0.000 1.033 139 S CA 1.778 59.924 58.200 -0.090 0.000 1.011 139 S CB -0.340 62.822 63.200 -0.063 0.000 0.852 139 S HN 0.623 nan 8.310 nan 0.000 0.457 140 A N 0.585 123.328 122.820 -0.129 0.000 2.014 140 A HA 0.221 4.540 4.320 -0.001 0.000 0.218 140 A C 2.160 179.704 177.584 -0.067 0.000 1.163 140 A CA 0.910 52.899 52.037 -0.080 0.000 0.652 140 A CB -0.471 18.462 19.000 -0.112 0.000 0.808 140 A HN 0.585 nan 8.150 nan 0.000 0.449 141 L N -0.856 120.240 121.223 -0.211 0.000 2.270 141 L HA 0.108 4.448 4.340 -0.001 0.000 0.210 141 L C 1.819 178.442 176.870 -0.413 0.000 1.104 141 L CA 0.101 54.682 54.840 -0.431 0.000 0.804 141 L CB -0.411 41.063 42.059 -0.975 0.000 0.937 141 L HN 0.466 nan 8.230 nan 0.000 0.450 142 G N -0.017 108.604 108.800 -0.300 0.000 2.667 142 G HA2 0.007 3.967 3.960 -0.001 0.000 0.250 142 G HA3 0.007 3.967 3.960 -0.001 0.000 0.250 142 G C -0.255 174.617 174.900 -0.046 0.000 1.212 142 G CA -0.407 44.677 45.100 -0.028 0.000 0.874 142 G HN 0.011 nan 8.290 nan 0.000 0.561 143 K N 0.302 120.670 120.400 -0.053 0.000 2.484 143 K HA 0.019 4.338 4.320 -0.001 0.000 0.280 143 K C -0.171 176.199 176.600 -0.384 0.000 1.013 143 K CA 0.161 56.286 56.287 -0.270 0.000 1.029 143 K CB 0.271 32.511 32.500 -0.433 0.000 0.902 143 K HN 0.282 nan 8.250 nan 0.000 0.481 144 Q N 3.744 123.335 119.800 -0.349 0.000 2.360 144 Q HA 0.075 4.415 4.340 -0.001 0.000 0.254 144 Q C -0.340 175.424 176.000 -0.393 0.000 0.975 144 Q CA 0.129 55.777 55.803 -0.258 0.000 0.912 144 Q CB 0.742 29.416 28.738 -0.107 0.000 1.212 144 Q HN 0.618 nan 8.270 nan 0.000 0.452 145 Y N 0.157 120.283 120.300 -0.291 0.000 2.482 145 Y HA 0.058 4.608 4.550 -0.000 0.000 0.270 145 Y C 0.774 176.407 175.900 -0.444 0.000 1.152 145 Y CA 0.271 58.132 58.100 -0.398 0.000 1.292 145 Y CB 0.583 38.741 38.460 -0.504 0.000 1.070 145 Y HN 0.487 nan 8.280 nan 0.000 0.528 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.090 56.048 0.069 0.000 1.023 146 H CB 0.000 29.798 29.762 0.060 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496