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 1xeb_1_E DATA FIRST_RESID 2 DATA SEQUENCE SLDWTCKHHA DLTLKELYAL LQLRTEVFVV EQKCPYQEVD GLDLVGDTHH DATA SEQUENCE LXAWRDGQLL AYLRLLDPVR HEGQVVIGRV VSSSAARGQG LGHQLXERAL DATA SEQUENCE QAAERLWLDT PVYLSAQAHL QAYYGRYGFV AVTEVYLEXX XPHIGXRRA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.076 0.000 1.055 2 S CA 0.000 58.249 58.200 0.082 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 L N 2.540 123.830 121.223 0.111 0.000 2.455 3 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 3 L C -1.224 175.709 176.870 0.104 0.000 0.968 3 L CA -0.788 54.079 54.840 0.045 0.000 0.827 3 L CB 2.141 44.174 42.059 -0.042 0.000 1.317 3 L HN 0.488 nan 8.230 nan 0.000 0.407 4 D N 2.415 122.842 120.400 0.046 0.000 2.443 4 D HA 0.218 4.858 4.640 -0.000 0.000 0.221 4 D C -0.779 175.605 176.300 0.139 0.000 1.097 4 D CA -0.149 53.929 54.000 0.131 0.000 0.865 4 D CB 0.931 41.792 40.800 0.101 0.000 1.034 4 D HN 0.167 nan 8.370 nan 0.000 0.511 5 W N 1.146 122.527 121.300 0.135 0.000 2.215 5 W HA 0.387 5.047 4.660 -0.000 0.000 0.342 5 W C 1.084 177.689 176.519 0.144 0.000 1.237 5 W CA -0.236 57.198 57.345 0.149 0.000 1.283 5 W CB 1.084 30.600 29.460 0.094 0.000 1.131 5 W HN 0.025 nan 8.180 nan 0.000 0.606 6 T N 0.631 115.445 114.554 0.434 0.000 2.942 6 T HA 0.400 4.750 4.350 -0.000 0.000 0.327 6 T C -1.945 172.938 174.700 0.305 0.000 1.360 6 T CA -0.679 61.599 62.100 0.296 0.000 1.055 6 T CB 0.727 69.733 68.868 0.230 0.000 1.261 6 T HN 0.591 nan 8.240 nan 0.000 0.485 7 C N 5.407 124.849 119.300 0.237 0.000 2.478 7 C HA 0.714 5.174 4.460 -0.000 0.000 0.334 7 C C -0.612 174.511 174.990 0.222 0.000 1.106 7 C CA -0.550 58.613 59.018 0.241 0.000 1.363 7 C CB -0.474 27.386 27.740 0.201 0.000 1.941 7 C HN 0.917 nan 8.230 nan 0.000 0.436 8 K N 3.331 123.865 120.400 0.223 0.000 2.203 8 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 8 K C -0.426 176.150 176.600 -0.040 0.000 0.944 8 K CA -0.618 55.750 56.287 0.134 0.000 0.829 8 K CB 1.235 33.830 32.500 0.158 0.000 1.125 8 K HN 0.771 nan 8.250 nan 0.000 0.430 9 H N 2.636 121.515 119.070 -0.319 0.000 2.767 9 H HA -0.026 4.530 4.556 -0.000 0.000 0.316 9 H C 1.074 176.283 175.328 -0.199 0.000 1.059 9 H CA 0.484 56.172 56.048 -0.601 0.000 1.461 9 H CB 0.737 30.223 29.762 -0.460 0.000 1.475 9 H HN 0.796 nan 8.280 nan 0.000 0.531 10 H N 3.465 122.415 119.070 -0.200 0.000 2.501 10 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 10 H C 1.521 176.935 175.328 0.144 0.000 1.115 10 H CA 1.744 57.869 56.048 0.128 0.000 1.242 10 H CB -0.155 29.685 29.762 0.131 0.000 1.363 10 H HN 0.548 nan 8.280 nan 0.000 0.537 11 A N 0.839 123.441 122.820 -0.363 0.000 1.930 11 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 11 A C 1.754 179.342 177.584 0.007 0.000 1.175 11 A CA 1.456 53.422 52.037 -0.118 0.000 0.627 11 A CB -0.098 18.901 19.000 -0.002 0.000 0.815 11 A HN 0.542 nan 8.150 nan 0.000 0.443 12 D N -0.439 119.980 120.400 0.032 0.000 2.348 12 D HA 0.150 4.790 4.640 -0.000 0.000 0.211 12 D C 0.599 176.927 176.300 0.047 0.000 0.998 12 D CA -0.058 53.960 54.000 0.030 0.000 0.873 12 D CB -0.157 40.657 40.800 0.024 0.000 0.925 12 D HN 0.363 nan 8.370 nan 0.000 0.524 13 L N 1.451 122.720 121.223 0.076 0.000 2.536 13 L HA -0.027 4.313 4.340 -0.000 0.000 0.294 13 L C 1.197 178.100 176.870 0.055 0.000 1.257 13 L CA 0.442 55.330 54.840 0.081 0.000 0.850 13 L CB 0.224 42.338 42.059 0.091 0.000 1.105 13 L HN 0.052 nan 8.230 nan 0.000 0.517 14 T N -0.904 113.678 114.554 0.046 0.000 2.943 14 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 14 T C 1.277 176.005 174.700 0.047 0.000 1.015 14 T CA -0.991 61.127 62.100 0.029 0.000 1.042 14 T CB 1.239 70.106 68.868 -0.001 0.000 1.055 14 T HN 0.453 nan 8.240 nan 0.000 0.500 15 L N 0.517 121.760 121.223 0.035 0.000 2.013 15 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 15 L C 2.987 179.908 176.870 0.085 0.000 1.073 15 L CA 1.567 56.434 54.840 0.044 0.000 0.753 15 L CB -0.701 41.360 42.059 0.004 0.000 0.890 15 L HN 0.770 nan 8.230 nan 0.000 0.432 16 K N 0.120 120.561 120.400 0.067 0.000 2.074 16 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 16 K C 2.021 178.759 176.600 0.230 0.000 1.048 16 K CA 1.772 58.135 56.287 0.127 0.000 0.926 16 K CB -0.164 32.372 32.500 0.060 0.000 0.713 16 K HN 0.439 nan 8.250 nan 0.000 0.444 17 E N 0.869 121.177 120.200 0.180 0.000 2.031 17 E HA -0.157 4.194 4.350 -0.000 0.000 0.193 17 E C 2.113 178.809 176.600 0.159 0.000 0.994 17 E CA 0.720 57.272 56.400 0.253 0.000 0.800 17 E CB -0.076 29.729 29.700 0.175 0.000 0.752 17 E HN 0.194 nan 8.360 nan 0.000 0.447 18 L N 0.239 121.516 121.223 0.090 0.000 2.012 18 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 18 L C 2.389 179.280 176.870 0.035 0.000 1.073 18 L CA 1.572 56.420 54.840 0.013 0.000 0.748 18 L CB -0.302 41.777 42.059 0.034 0.000 0.891 18 L HN 0.270 nan 8.230 nan 0.000 0.431 19 Y N 0.168 120.460 120.300 -0.013 0.000 2.181 19 Y HA -0.302 4.248 4.550 0.000 0.000 0.288 19 Y C 2.502 178.379 175.900 -0.038 0.000 1.146 19 Y CA 1.828 59.916 58.100 -0.020 0.000 1.164 19 Y CB -0.169 38.294 38.460 0.005 0.000 0.982 19 Y HN 0.289 nan 8.280 nan 0.000 0.515 20 A N 0.486 123.358 122.820 0.086 0.000 1.865 20 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 20 A C 2.088 179.525 177.584 -0.245 0.000 1.191 20 A CA 2.123 54.130 52.037 -0.050 0.000 0.623 20 A CB -1.397 17.661 19.000 0.095 0.000 0.826 20 A HN 0.630 nan 8.150 nan 0.000 0.444 21 L N -1.681 119.391 121.223 -0.253 0.000 2.131 21 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 21 L C 2.135 178.720 176.870 -0.475 0.000 1.092 21 L CA 1.590 56.139 54.840 -0.486 0.000 0.759 21 L CB -0.850 40.824 42.059 -0.641 0.000 0.903 21 L HN 0.275 nan 8.230 nan 0.000 0.435 22 L N -0.707 120.308 121.223 -0.348 0.000 2.109 22 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 22 L C 2.938 179.622 176.870 -0.309 0.000 1.086 22 L CA 1.030 55.696 54.840 -0.291 0.000 0.760 22 L CB -0.690 41.227 42.059 -0.237 0.000 0.910 22 L HN 0.479 nan 8.230 nan 0.000 0.437 23 Q N 0.793 120.358 119.800 -0.391 0.000 2.030 23 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 23 Q C 2.272 178.108 176.000 -0.274 0.000 0.986 23 Q CA 1.939 57.524 55.803 -0.364 0.000 0.843 23 Q CB -0.472 28.031 28.738 -0.392 0.000 0.904 23 Q HN 0.377 nan 8.270 nan 0.000 0.420 24 L N 1.160 122.207 121.223 -0.293 0.000 2.042 24 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 24 L C 2.509 179.194 176.870 -0.308 0.000 1.076 24 L CA 1.827 56.496 54.840 -0.285 0.000 0.749 24 L CB -0.488 41.388 42.059 -0.306 0.000 0.893 24 L HN 0.129 nan 8.230 nan 0.000 0.432 25 R N -1.347 118.973 120.500 -0.300 0.000 2.091 25 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 25 R C 2.088 178.309 176.300 -0.131 0.000 1.136 25 R CA 2.034 57.990 56.100 -0.241 0.000 0.959 25 R CB -0.692 29.590 30.300 -0.032 0.000 0.856 25 R HN 0.426 nan 8.270 nan 0.000 0.437 26 T N 0.349 114.844 114.554 -0.098 0.000 2.737 26 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 26 T C 1.617 176.284 174.700 -0.055 0.000 1.038 26 T CA 1.379 63.459 62.100 -0.032 0.000 1.144 26 T CB -0.195 68.628 68.868 -0.075 0.000 0.866 26 T HN 0.402 nan 8.240 nan 0.000 0.434 27 E N 0.380 120.506 120.200 -0.123 0.000 2.114 27 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 27 E C 1.914 178.441 176.600 -0.121 0.000 1.008 27 E CA 1.431 57.760 56.400 -0.118 0.000 0.810 27 E CB -0.016 29.596 29.700 -0.147 0.000 0.739 27 E HN 0.328 nan 8.360 nan 0.000 0.456 28 V N -0.470 119.315 119.914 -0.214 0.000 2.484 28 V HA -0.077 4.043 4.120 -0.000 0.000 0.236 28 V C 1.991 178.036 176.094 -0.082 0.000 1.062 28 V CA 1.280 63.440 62.300 -0.234 0.000 1.081 28 V CB -0.731 30.816 31.823 -0.460 0.000 0.751 28 V HN 0.279 nan 8.190 nan 0.000 0.484 29 F N 0.086 120.068 119.950 0.053 0.000 2.134 29 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 29 F C 2.293 178.158 175.800 0.109 0.000 1.097 29 F CA 1.294 59.340 58.000 0.077 0.000 1.264 29 F CB -0.397 38.707 39.000 0.172 0.000 1.001 29 F HN -0.018 nan 8.300 nan 0.000 0.479 30 V N -0.924 119.184 119.914 0.324 0.000 2.341 30 V HA -0.136 3.984 4.120 -0.000 0.000 0.240 30 V C 2.012 178.178 176.094 0.120 0.000 1.035 30 V CA 0.929 63.375 62.300 0.243 0.000 1.033 30 V CB -0.265 31.677 31.823 0.199 0.000 0.678 30 V HN 0.062 nan 8.190 nan 0.000 0.464 31 V N -0.014 119.938 119.914 0.064 0.000 2.231 31 V HA -0.208 3.912 4.120 -0.000 0.000 0.240 31 V C 2.411 178.518 176.094 0.021 0.000 1.039 31 V CA 2.203 64.520 62.300 0.029 0.000 0.998 31 V CB -0.627 31.195 31.823 -0.002 0.000 0.639 31 V HN 0.609 nan 8.190 nan 0.000 0.451 32 E N -0.119 120.083 120.200 0.003 0.000 2.114 32 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 32 E C 2.135 178.747 176.600 0.019 0.000 1.008 32 E CA 1.852 58.251 56.400 -0.002 0.000 0.810 32 E CB -0.060 29.624 29.700 -0.027 0.000 0.739 32 E HN 0.631 nan 8.360 nan 0.000 0.456 33 Q N -0.286 119.542 119.800 0.047 0.000 2.403 33 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 33 Q C -0.502 175.527 176.000 0.049 0.000 0.932 33 Q CA 0.077 55.915 55.803 0.059 0.000 0.945 33 Q CB 0.265 29.064 28.738 0.102 0.000 1.045 33 Q HN 0.130 nan 8.270 nan 0.000 0.511 34 K N -0.161 120.268 120.400 0.048 0.000 3.451 34 K HA -0.211 4.109 4.320 -0.000 0.000 0.273 34 K C -1.133 175.498 176.600 0.051 0.000 0.944 34 K CA 0.328 56.641 56.287 0.043 0.000 0.734 34 K CB -2.007 30.509 32.500 0.027 0.000 1.437 34 K HN 0.242 nan 8.250 nan 0.000 0.454 35 C N 1.938 121.286 119.300 0.080 0.000 2.547 35 C HA 0.354 4.814 4.460 -0.000 0.000 0.327 35 C C -2.355 172.746 174.990 0.185 0.000 1.076 35 C CA -1.908 57.162 59.018 0.087 0.000 1.390 35 C CB 0.638 28.385 27.740 0.013 0.000 1.918 35 C HN 0.355 nan 8.230 nan 0.000 0.438 36 P HA 0.184 nan 4.420 nan 0.000 0.238 36 P C -1.094 176.329 177.300 0.206 0.000 1.794 36 P CA 0.303 63.498 63.100 0.157 0.000 1.088 36 P CB -0.352 31.399 31.700 0.085 0.000 1.923 37 Y N -0.010 120.307 120.300 0.027 0.000 2.621 37 Y HA 0.637 5.187 4.550 0.000 0.000 0.334 37 Y C 0.216 176.130 175.900 0.023 0.000 1.074 37 Y CA -2.382 55.730 58.100 0.021 0.000 1.149 37 Y CB 0.521 38.992 38.460 0.018 0.000 1.302 37 Y HN -0.079 nan 8.280 nan 0.000 0.501 38 Q N 2.146 121.748 119.800 -0.329 0.000 2.513 38 Q HA 0.126 4.466 4.340 -0.000 0.000 0.227 38 Q C 0.790 176.370 176.000 -0.700 0.000 1.257 38 Q CA 0.419 55.988 55.803 -0.390 0.000 0.915 38 Q CB 0.333 28.975 28.738 -0.159 0.000 1.507 38 Q HN 0.848 nan 8.270 nan 0.000 0.543 39 E N 2.493 122.193 120.200 -0.832 0.000 2.085 39 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 39 E C -0.187 176.266 176.600 -0.246 0.000 0.994 39 E CA 1.140 57.164 56.400 -0.627 0.000 0.801 39 E CB 0.126 29.654 29.700 -0.286 0.000 0.743 39 E HN 0.433 nan 8.360 nan 0.000 0.453 40 V N 3.392 123.198 119.914 -0.181 0.000 2.229 40 V HA 0.034 4.154 4.120 -0.000 0.000 0.245 40 V C 0.364 176.415 176.094 -0.073 0.000 1.243 40 V CA 0.496 62.743 62.300 -0.088 0.000 1.176 40 V CB -0.029 31.753 31.823 -0.070 0.000 1.323 40 V HN 0.307 nan 8.190 nan 0.000 0.499 41 D N 2.351 122.724 120.400 -0.045 0.000 2.355 41 D HA 0.087 4.727 4.640 -0.000 0.000 0.218 41 D C 1.587 177.888 176.300 0.003 0.000 1.004 41 D CA 0.839 54.828 54.000 -0.019 0.000 0.880 41 D CB 0.225 41.033 40.800 0.014 0.000 0.911 41 D HN 0.702 nan 8.370 nan 0.000 0.528 42 G N 0.184 108.987 108.800 0.006 0.000 2.157 42 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 42 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 42 G C 0.736 175.643 174.900 0.012 0.000 0.979 42 G CA 0.369 45.473 45.100 0.006 0.000 0.650 42 G HN 0.427 nan 8.290 nan 0.000 0.529 43 L N 0.077 121.320 121.223 0.033 0.000 2.640 43 L HA 0.251 4.591 4.340 -0.000 0.000 0.230 43 L C 1.577 178.473 176.870 0.043 0.000 1.123 43 L CA 0.123 54.989 54.840 0.043 0.000 0.900 43 L CB 0.032 42.134 42.059 0.073 0.000 1.146 43 L HN 0.078 nan 8.230 nan 0.000 0.484 44 D N 0.663 121.102 120.400 0.065 0.000 2.249 44 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 44 D C 1.313 177.641 176.300 0.046 0.000 0.962 44 D CA 0.997 55.092 54.000 0.159 0.000 0.860 44 D CB 0.633 41.546 40.800 0.189 0.000 0.955 44 D HN 0.319 nan 8.370 nan 0.000 0.505 45 L N 1.496 122.638 121.223 -0.135 0.000 3.141 45 L HA 0.246 4.586 4.340 -0.000 0.000 0.263 45 L C -0.079 176.408 176.870 -0.638 0.000 1.312 45 L CA -0.414 54.196 54.840 -0.384 0.000 1.012 45 L CB 0.895 42.943 42.059 -0.018 0.000 1.408 45 L HN -0.217 nan 8.230 nan 0.000 0.559 46 V N -4.103 115.431 119.914 -0.634 0.000 3.074 46 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 46 V C 0.973 176.981 176.094 -0.143 0.000 1.117 46 V CA -0.030 62.096 62.300 -0.289 0.000 1.014 46 V CB 1.219 32.980 31.823 -0.104 0.000 1.057 46 V HN 0.384 nan 8.190 nan 0.000 0.438 47 G N 1.602 110.448 108.800 0.077 0.000 2.661 47 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.327 47 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.327 47 G C 0.094 175.209 174.900 0.360 0.000 1.320 47 G CA 0.965 46.178 45.100 0.189 0.000 0.997 47 G HN 1.096 nan 8.290 nan 0.000 0.543 48 D N 1.481 122.087 120.400 0.345 0.000 2.892 48 D HA 0.314 4.954 4.640 -0.000 0.000 0.291 48 D C 1.064 177.621 176.300 0.428 0.000 1.341 48 D CA 0.708 54.989 54.000 0.468 0.000 0.844 48 D CB 0.001 41.220 40.800 0.698 0.000 1.093 48 D HN 0.718 nan 8.370 nan 0.000 0.480 49 T N -1.146 113.539 114.554 0.218 0.000 2.916 49 T HA 0.154 4.504 4.350 -0.000 0.000 0.303 49 T C 0.026 174.779 174.700 0.088 0.000 1.025 49 T CA 0.089 62.277 62.100 0.148 0.000 1.142 49 T CB 1.151 69.998 68.868 -0.035 0.000 0.947 49 T HN 0.052 nan 8.240 nan 0.000 0.544 50 H N 0.754 119.780 119.070 -0.073 0.000 2.621 50 H HA 0.505 5.061 4.556 0.000 0.000 0.360 50 H C -0.181 174.968 175.328 -0.298 0.000 1.163 50 H CA -0.717 55.273 56.048 -0.097 0.000 1.194 50 H CB 1.155 30.971 29.762 0.090 0.000 1.649 50 H HN 0.684 nan 8.280 nan 0.000 0.532 51 H N 1.942 121.157 119.070 0.242 0.000 2.589 51 H HA 0.198 4.754 4.556 -0.000 0.000 0.335 51 H C -0.540 174.891 175.328 0.171 0.000 1.019 51 H CA -0.656 55.520 56.048 0.213 0.000 1.213 51 H CB 2.236 32.219 29.762 0.369 0.000 1.472 51 H HN 0.294 nan 8.280 nan 0.000 0.508 55 W N 1.249 122.348 121.300 -0.335 0.000 2.529 55 W HA 0.774 5.434 4.660 -0.000 0.000 0.321 55 W C 0.533 176.962 176.519 -0.150 0.000 1.047 55 W CA -0.315 56.922 57.345 -0.179 0.000 1.216 55 W CB 1.851 31.253 29.460 -0.096 0.000 1.357 55 W HN 0.749 nan 8.180 nan 0.000 0.489 56 R N 2.671 123.228 120.500 0.095 0.000 2.422 56 R HA 0.272 4.612 4.340 -0.000 0.000 0.307 56 R C -0.821 175.534 176.300 0.091 0.000 1.004 56 R CA -0.388 55.747 56.100 0.058 0.000 0.882 56 R CB 0.385 30.680 30.300 -0.008 0.000 1.164 56 R HN 0.604 nan 8.270 nan 0.000 0.489 57 D N 3.770 124.230 120.400 0.099 0.000 2.737 57 D HA -0.171 4.469 4.640 -0.000 0.000 0.238 57 D C 0.845 177.218 176.300 0.122 0.000 1.157 57 D CA 2.210 56.261 54.000 0.085 0.000 0.694 57 D CB -0.680 40.151 40.800 0.051 0.000 1.021 57 D HN 1.036 nan 8.370 nan 0.000 0.420 58 G N -0.655 108.265 108.800 0.201 0.000 2.184 58 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 58 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 58 G C 0.154 175.287 174.900 0.387 0.000 0.975 58 G CA 0.462 45.722 45.100 0.267 0.000 0.642 58 G HN 0.462 nan 8.290 nan 0.000 0.536 59 Q N -0.376 119.580 119.800 0.260 0.000 2.337 59 Q HA 0.538 4.878 4.340 -0.000 0.000 0.266 59 Q C -0.102 175.731 176.000 -0.279 0.000 1.023 59 Q CA -0.723 55.094 55.803 0.023 0.000 0.829 59 Q CB 2.151 30.872 28.738 -0.028 0.000 1.306 59 Q HN 0.374 nan 8.270 nan 0.000 0.449 60 L N 4.445 125.250 121.223 -0.696 0.000 2.313 60 L HA 0.181 4.521 4.340 -0.000 0.000 0.282 60 L C 0.503 177.056 176.870 -0.528 0.000 1.092 60 L CA 0.121 54.340 54.840 -1.036 0.000 0.831 60 L CB 0.419 41.818 42.059 -1.100 0.000 1.159 60 L HN 0.670 nan 8.230 nan 0.000 0.442 61 L N 4.944 125.897 121.223 -0.451 0.000 2.537 61 L HA 0.404 4.744 4.340 -0.000 0.000 0.224 61 L C 0.451 177.175 176.870 -0.243 0.000 1.065 61 L CA 0.060 54.728 54.840 -0.287 0.000 0.860 61 L CB 0.325 42.249 42.059 -0.225 0.000 1.086 61 L HN 0.666 nan 8.230 nan 0.000 0.482 62 A N -0.773 121.875 122.820 -0.287 0.000 2.520 62 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 62 A C -2.076 175.482 177.584 -0.043 0.000 1.051 62 A CA -0.280 51.667 52.037 -0.150 0.000 0.690 62 A CB 1.703 20.620 19.000 -0.137 0.000 1.281 62 A HN 0.088 nan 8.150 nan 0.000 0.402 63 Y N 1.462 121.727 120.300 -0.057 0.000 2.609 63 Y HA 0.666 5.216 4.550 0.000 0.000 0.336 63 Y C -1.933 174.039 175.900 0.120 0.000 1.129 63 Y CA -1.055 57.062 58.100 0.028 0.000 1.040 63 Y CB 1.768 40.214 38.460 -0.022 0.000 1.310 63 Y HN 1.412 nan 8.280 nan 0.000 0.460 64 L N 2.246 122.930 121.223 -0.898 0.000 2.653 64 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 64 L C -1.936 174.456 176.870 -0.796 0.000 0.969 64 L CA -1.167 53.345 54.840 -0.547 0.000 0.869 64 L CB 2.107 44.085 42.059 -0.134 0.000 1.439 64 L HN 0.784 nan 8.230 nan 0.000 0.414 65 R N 1.609 121.947 120.500 -0.270 0.000 2.637 65 R HA 0.891 5.231 4.340 -0.000 0.000 0.291 65 R C -1.676 174.605 176.300 -0.033 0.000 0.963 65 R CA -0.758 55.291 56.100 -0.085 0.000 0.901 65 R CB 1.526 31.936 30.300 0.184 0.000 1.160 65 R HN 0.871 nan 8.270 nan 0.000 0.457 66 L N 5.120 126.341 121.223 -0.002 0.000 2.316 66 L HA 0.378 4.718 4.340 -0.000 0.000 0.280 66 L C -1.115 175.782 176.870 0.045 0.000 1.006 66 L CA -0.899 53.983 54.840 0.069 0.000 0.836 66 L CB 1.549 43.746 42.059 0.230 0.000 1.221 66 L HN 0.421 nan 8.230 nan 0.000 0.418 67 L N 3.897 125.081 121.223 -0.065 0.000 2.292 67 L HA 0.254 4.594 4.340 -0.000 0.000 0.284 67 L C 0.356 177.086 176.870 -0.234 0.000 1.065 67 L CA -0.344 54.449 54.840 -0.079 0.000 0.806 67 L CB 0.851 42.811 42.059 -0.165 0.000 1.175 67 L HN 0.544 nan 8.230 nan 0.000 0.431 68 D N 4.841 125.106 120.400 -0.225 0.000 2.424 68 D HA 0.013 4.653 4.640 -0.000 0.000 0.244 68 D C -1.933 174.101 176.300 -0.444 0.000 1.134 68 D CA -1.196 52.429 54.000 -0.626 0.000 0.881 68 D CB 1.205 41.908 40.800 -0.161 0.000 1.191 68 D HN 0.350 nan 8.370 nan 0.000 0.445 69 P HA -0.259 nan 4.420 nan 0.000 0.216 69 P C 1.707 178.894 177.300 -0.190 0.000 1.154 69 P CA 0.987 63.866 63.100 -0.369 0.000 0.865 69 P CB 0.032 31.477 31.700 -0.424 0.000 0.789 70 V N 0.533 120.351 119.914 -0.160 0.000 2.407 70 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 70 V C 2.201 178.213 176.094 -0.138 0.000 1.055 70 V CA 1.730 63.972 62.300 -0.096 0.000 1.049 70 V CB -1.077 30.724 31.823 -0.036 0.000 0.662 70 V HN 0.000 nan 8.190 nan 0.000 0.455 71 R N -0.833 119.548 120.500 -0.198 0.000 2.320 71 R HA 0.184 4.524 4.340 -0.000 0.000 0.211 71 R C 0.158 175.986 176.300 -0.787 0.000 0.931 71 R CA 0.238 56.107 56.100 -0.385 0.000 1.071 71 R CB -0.039 30.048 30.300 -0.355 0.000 1.025 71 R HN 0.651 nan 8.270 nan 0.000 0.495 72 H N 0.183 119.178 119.070 -0.124 0.000 2.947 72 H HA 0.084 4.640 4.556 0.000 0.000 0.222 72 H C -0.620 174.627 175.328 -0.135 0.000 1.414 72 H CA -0.453 55.515 56.048 -0.133 0.000 1.224 72 H CB 0.437 30.111 29.762 -0.147 0.000 2.100 72 H HN 0.066 nan 8.280 nan 0.000 0.524 73 E N 0.460 120.613 120.200 -0.078 0.000 2.328 73 E HA -0.224 4.126 4.350 -0.000 0.000 0.233 73 E C 1.305 177.871 176.600 -0.057 0.000 1.219 73 E CA 1.093 57.452 56.400 -0.068 0.000 0.717 73 E CB -1.661 27.996 29.700 -0.073 0.000 1.210 73 E HN 0.954 nan 8.360 nan 0.000 0.381 74 G N -0.767 107.998 108.800 -0.059 0.000 2.143 74 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.248 74 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.248 74 G C -0.004 174.867 174.900 -0.048 0.000 0.991 74 G CA 0.445 45.515 45.100 -0.050 0.000 0.689 74 G HN 0.374 nan 8.290 nan 0.000 0.522 75 Q N -0.802 118.964 119.800 -0.057 0.000 2.356 75 Q HA 0.598 4.938 4.340 -0.000 0.000 0.270 75 Q C -0.378 175.569 176.000 -0.089 0.000 1.058 75 Q CA -0.852 54.927 55.803 -0.040 0.000 0.802 75 Q CB 3.195 31.917 28.738 -0.027 0.000 1.303 75 Q HN 0.455 nan 8.270 nan 0.000 0.444 76 V N 3.364 123.218 119.914 -0.100 0.000 2.498 76 V HA 0.345 4.465 4.120 -0.000 0.000 0.279 76 V C -0.746 175.304 176.094 -0.073 0.000 1.048 76 V CA -0.179 61.996 62.300 -0.208 0.000 0.967 76 V CB 1.150 32.871 31.823 -0.170 0.000 0.988 76 V HN 0.553 nan 8.190 nan 0.000 0.473 77 V N 8.667 128.493 119.914 -0.145 0.000 2.370 77 V HA 0.460 4.580 4.120 -0.000 0.000 0.283 77 V C 0.221 176.267 176.094 -0.081 0.000 1.023 77 V CA -0.387 61.855 62.300 -0.097 0.000 0.857 77 V CB 1.370 33.024 31.823 -0.283 0.000 0.985 77 V HN 0.753 nan 8.190 nan 0.000 0.443 78 I N 4.199 124.736 120.570 -0.055 0.000 2.392 78 I HA 0.785 4.955 4.170 -0.000 0.000 0.295 78 I C 0.752 176.802 176.117 -0.113 0.000 0.985 78 I CA 0.163 61.422 61.300 -0.069 0.000 1.221 78 I CB 1.740 39.697 38.000 -0.072 0.000 1.366 78 I HN 0.781 nan 8.210 nan 0.000 0.467 79 G N 3.918 112.680 108.800 -0.062 0.000 2.606 79 G HA2 0.401 4.361 3.960 -0.000 0.000 0.300 79 G HA3 0.401 4.361 3.960 -0.000 0.000 0.300 79 G C -0.781 174.156 174.900 0.062 0.000 1.360 79 G CA -0.728 44.344 45.100 -0.047 0.000 0.783 79 G HN 0.408 nan 8.290 nan 0.000 0.484 80 R N -1.622 118.932 120.500 0.090 0.000 3.416 80 R HA -0.140 4.200 4.340 -0.000 0.000 0.263 80 R C 0.182 176.783 176.300 0.500 0.000 1.053 80 R CA 0.514 56.825 56.100 0.350 0.000 0.705 80 R CB -2.694 27.916 30.300 0.517 0.000 1.124 80 R HN 0.573 nan 8.270 nan 0.000 0.444 81 V N 0.627 120.748 119.914 0.345 0.000 2.470 81 V HA 0.426 4.546 4.120 -0.000 0.000 0.276 81 V C 0.863 177.177 176.094 0.368 0.000 1.040 81 V CA -0.039 62.427 62.300 0.277 0.000 1.008 81 V CB 1.535 33.469 31.823 0.184 0.000 0.990 81 V HN 0.178 nan 8.190 nan 0.000 0.477 82 V N 4.589 124.645 119.914 0.236 0.000 3.242 82 V HA 0.869 4.989 4.120 -0.000 0.000 0.298 82 V C -0.902 175.197 176.094 0.008 0.000 1.352 82 V CA 0.000 62.339 62.300 0.065 0.000 1.052 82 V CB 3.092 34.792 31.823 -0.205 0.000 1.101 82 V HN 1.029 nan 8.190 nan 0.000 0.446 83 S N 1.996 117.657 115.700 -0.065 0.000 2.537 83 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 83 S C -0.505 174.026 174.600 -0.114 0.000 1.142 83 S CA -0.042 58.113 58.200 -0.076 0.000 0.870 83 S CB 1.444 64.624 63.200 -0.034 0.000 1.112 83 S HN 1.690 nan 8.310 nan 0.000 0.466 84 S N 1.521 117.144 115.700 -0.129 0.000 2.561 84 S HA 0.092 4.562 4.470 -0.000 0.000 0.294 84 S C 1.644 176.189 174.600 -0.093 0.000 1.294 84 S CA 0.183 58.307 58.200 -0.126 0.000 1.055 84 S CB 0.036 63.161 63.200 -0.125 0.000 0.819 84 S HN 1.501 nan 8.310 nan 0.000 0.503 85 S N 4.509 120.157 115.700 -0.086 0.000 2.419 85 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 85 S C 1.968 176.538 174.600 -0.050 0.000 1.019 85 S CA 0.960 59.122 58.200 -0.064 0.000 0.982 85 S CB -0.810 62.355 63.200 -0.058 0.000 0.789 85 S HN 0.973 nan 8.310 nan 0.000 0.490 86 A N 1.858 124.647 122.820 -0.051 0.000 1.897 86 A HA 0.495 4.815 4.320 -0.000 0.000 0.215 86 A C 2.412 179.976 177.584 -0.034 0.000 1.181 86 A CA 1.308 53.322 52.037 -0.039 0.000 0.620 86 A CB -1.222 17.755 19.000 -0.039 0.000 0.821 86 A HN 0.884 nan 8.150 nan 0.000 0.443 87 A N -0.859 121.935 122.820 -0.043 0.000 2.208 87 A HA 0.149 4.469 4.320 -0.000 0.000 0.209 87 A C 1.361 178.933 177.584 -0.020 0.000 1.161 87 A CA 0.074 52.091 52.037 -0.033 0.000 0.782 87 A CB -0.378 18.590 19.000 -0.053 0.000 0.816 87 A HN 0.438 nan 8.150 nan 0.000 0.477 88 R N 0.642 121.124 120.500 -0.029 0.000 2.561 88 R HA 0.263 4.603 4.340 -0.000 0.000 0.347 88 R C 0.092 176.385 176.300 -0.011 0.000 0.916 88 R CA 0.861 56.946 56.100 -0.026 0.000 1.063 88 R CB -0.443 29.833 30.300 -0.040 0.000 0.916 88 R HN 0.366 nan 8.270 nan 0.000 0.410 89 G N 2.062 110.867 108.800 0.008 0.000 2.718 89 G HA2 0.041 4.001 3.960 -0.000 0.000 0.295 89 G HA3 0.041 4.001 3.960 -0.000 0.000 0.295 89 G C -0.295 174.637 174.900 0.053 0.000 1.421 89 G CA -0.646 44.469 45.100 0.024 0.000 0.902 89 G HN 0.641 nan 8.290 nan 0.000 0.501 90 Q N 0.256 120.091 119.800 0.058 0.000 2.248 90 Q HA -0.106 4.234 4.340 -0.000 0.000 0.208 90 Q C 2.219 178.333 176.000 0.191 0.000 0.984 90 Q CA 2.493 58.365 55.803 0.115 0.000 0.875 90 Q CB -0.239 28.558 28.738 0.097 0.000 0.910 90 Q HN 0.708 nan 8.270 nan 0.000 0.433 91 G N 0.247 109.141 108.800 0.158 0.000 2.464 91 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 91 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 91 G C 1.276 176.321 174.900 0.241 0.000 1.138 91 G CA 0.048 45.267 45.100 0.199 0.000 0.793 91 G HN 0.321 nan 8.290 nan 0.000 0.539 92 L N 0.434 121.778 121.223 0.201 0.000 2.095 92 L HA 0.123 4.463 4.340 -0.000 0.000 0.204 92 L C 2.998 180.014 176.870 0.243 0.000 1.080 92 L CA 1.133 56.110 54.840 0.228 0.000 0.759 92 L CB -0.516 41.634 42.059 0.152 0.000 0.914 92 L HN 0.310 nan 8.230 nan 0.000 0.439 93 G N -1.062 107.866 108.800 0.214 0.000 2.476 93 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.218 93 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.218 93 G C 1.319 176.404 174.900 0.308 0.000 1.164 93 G CA 1.319 46.567 45.100 0.248 0.000 0.768 93 G HN 0.500 nan 8.290 nan 0.000 0.560 94 H N 0.295 119.531 119.070 0.277 0.000 2.267 94 H HA -0.078 4.478 4.556 0.000 0.000 0.297 94 H C 2.703 178.087 175.328 0.094 0.000 1.080 94 H CA 2.220 58.413 56.048 0.242 0.000 1.278 94 H CB -0.265 29.634 29.762 0.229 0.000 1.365 94 H HN 0.214 nan 8.280 nan 0.000 0.489 95 Q N 0.610 120.328 119.800 -0.136 0.000 2.045 95 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 95 Q C 1.464 177.235 176.000 -0.383 0.000 0.991 95 Q CA 0.943 56.556 55.803 -0.316 0.000 0.851 95 Q CB -0.743 27.983 28.738 -0.019 0.000 0.911 95 Q HN 0.471 nan 8.270 nan 0.000 0.418 99 R N 1.019 121.323 120.500 -0.326 0.000 2.152 99 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 99 R C 2.179 178.384 176.300 -0.159 0.000 1.117 99 R CA 1.350 57.273 56.100 -0.294 0.000 0.981 99 R CB -0.074 29.928 30.300 -0.496 0.000 0.870 99 R HN 0.225 nan 8.270 nan 0.000 0.451 100 A N 0.891 123.637 122.820 -0.123 0.000 1.854 100 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 100 A C 1.885 179.464 177.584 -0.009 0.000 1.192 100 A CA 0.938 52.951 52.037 -0.039 0.000 0.611 100 A CB -0.320 18.667 19.000 -0.021 0.000 0.832 100 A HN 0.065 nan 8.150 nan 0.000 0.442 101 L N -0.025 121.184 121.223 -0.022 0.000 2.042 101 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 101 L C 2.605 179.466 176.870 -0.015 0.000 1.076 101 L CA 2.229 57.072 54.840 0.006 0.000 0.749 101 L CB -1.667 40.388 42.059 -0.007 0.000 0.893 101 L HN 0.636 nan 8.230 nan 0.000 0.432 102 Q N -0.571 119.197 119.800 -0.053 0.000 2.029 102 Q HA -0.259 4.081 4.340 -0.000 0.000 0.209 102 Q C 2.234 178.194 176.000 -0.067 0.000 0.999 102 Q CA 2.623 58.386 55.803 -0.067 0.000 0.857 102 Q CB -0.092 28.583 28.738 -0.105 0.000 0.926 102 Q HN 0.488 nan 8.270 nan 0.000 0.415 103 A N 0.404 123.183 122.820 -0.069 0.000 1.902 103 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 103 A C 2.291 179.790 177.584 -0.142 0.000 1.181 103 A CA 1.857 53.833 52.037 -0.102 0.000 0.623 103 A CB -1.184 17.777 19.000 -0.065 0.000 0.818 103 A HN 0.595 nan 8.150 nan 0.000 0.443 104 A N -0.322 122.493 122.820 -0.008 0.000 1.908 104 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 104 A C 2.033 179.653 177.584 0.061 0.000 1.181 104 A CA 1.979 54.101 52.037 0.142 0.000 0.627 104 A CB -0.557 18.577 19.000 0.223 0.000 0.818 104 A HN 0.703 nan 8.150 nan 0.000 0.445 105 E N -0.046 120.157 120.200 0.005 0.000 2.208 105 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 105 E C 2.147 178.708 176.600 -0.065 0.000 0.988 105 E CA 1.133 57.528 56.400 -0.009 0.000 0.828 105 E CB -0.081 29.611 29.700 -0.014 0.000 0.763 105 E HN 0.775 nan 8.360 nan 0.000 0.478 106 R N -0.193 120.232 120.500 -0.125 0.000 2.173 106 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 106 R C 2.081 178.218 176.300 -0.271 0.000 1.035 106 R CA 0.471 56.478 56.100 -0.154 0.000 1.004 106 R CB -0.204 30.017 30.300 -0.132 0.000 0.917 106 R HN 0.185 nan 8.270 nan 0.000 0.462 107 L N -0.609 120.329 121.223 -0.474 0.000 2.202 107 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 107 L C 0.682 176.924 176.870 -1.046 0.000 1.083 107 L CA 0.454 54.719 54.840 -0.958 0.000 0.790 107 L CB 0.084 41.077 42.059 -1.777 0.000 0.942 107 L HN 0.269 nan 8.230 nan 0.000 0.452 108 W N 0.877 122.149 121.300 -0.046 0.000 1.809 108 W HA 0.287 4.947 4.660 -0.000 0.000 0.298 108 W C -0.620 175.888 176.519 -0.018 0.000 0.905 108 W CA -1.610 55.721 57.345 -0.024 0.000 1.872 108 W CB 0.250 29.699 29.460 -0.019 0.000 2.092 108 W HN -0.153 nan 8.180 nan 0.000 0.403 109 L N 4.177 125.444 121.223 0.074 0.000 2.678 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.285 109 L C 0.926 177.841 176.870 0.074 0.000 1.233 109 L CA 1.519 56.389 54.840 0.050 0.000 0.920 109 L CB 0.306 42.373 42.059 0.014 0.000 1.176 109 L HN 0.391 nan 8.230 nan 0.000 0.495 110 D N 1.801 122.236 120.400 0.058 0.000 3.079 110 D HA -0.176 4.464 4.640 -0.000 0.000 0.214 110 D C -0.027 176.309 176.300 0.060 0.000 1.145 110 D CA 1.471 55.499 54.000 0.047 0.000 0.958 110 D CB -1.575 39.246 40.800 0.035 0.000 1.117 110 D HN 0.735 nan 8.370 nan 0.000 0.416 111 T N 1.945 116.557 114.554 0.097 0.000 2.806 111 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 111 T C -2.025 172.716 174.700 0.068 0.000 0.966 111 T CA -1.080 61.072 62.100 0.086 0.000 1.060 111 T CB 2.063 71.005 68.868 0.123 0.000 0.927 111 T HN -0.038 nan 8.240 nan 0.000 0.485 112 P HA 0.220 nan 4.420 nan 0.000 0.271 112 P C -0.861 176.484 177.300 0.075 0.000 1.218 112 P CA -0.324 62.802 63.100 0.044 0.000 0.780 112 P CB 0.629 32.354 31.700 0.042 0.000 0.901 113 V N 3.806 123.780 119.914 0.100 0.000 2.483 113 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 113 V C -0.300 175.994 176.094 0.333 0.000 1.035 113 V CA -0.434 61.979 62.300 0.189 0.000 0.896 113 V CB 1.049 33.003 31.823 0.219 0.000 0.986 113 V HN 0.565 nan 8.190 nan 0.000 0.447 114 Y N 5.992 126.365 120.300 0.122 0.000 2.545 114 Y HA 0.832 5.382 4.550 -0.000 0.000 0.348 114 Y C -1.172 174.683 175.900 -0.074 0.000 1.002 114 Y CA -1.124 57.016 58.100 0.068 0.000 1.039 114 Y CB 1.883 40.346 38.460 0.005 0.000 1.271 114 Y HN 0.573 nan 8.280 nan 0.000 0.467 115 L N 2.131 122.770 121.223 -0.973 0.000 2.622 115 L HA 0.585 4.925 4.340 -0.000 0.000 0.258 115 L C -1.626 174.663 176.870 -0.969 0.000 0.996 115 L CA -0.760 53.606 54.840 -0.790 0.000 0.858 115 L CB 1.176 42.781 42.059 -0.756 0.000 1.449 115 L HN 0.641 nan 8.230 nan 0.000 0.411 116 S N 0.843 116.228 115.700 -0.525 0.000 2.438 116 S HA 0.904 5.374 4.470 -0.000 0.000 0.316 116 S C -0.239 174.106 174.600 -0.426 0.000 1.084 116 S CA 0.252 58.263 58.200 -0.316 0.000 1.107 116 S CB 0.508 63.741 63.200 0.055 0.000 0.981 116 S HN 1.295 nan 8.310 nan 0.000 0.466 117 A N 4.396 126.935 122.820 -0.469 0.000 2.354 117 A HA 0.637 4.957 4.320 -0.000 0.000 0.321 117 A C -0.372 176.949 177.584 -0.438 0.000 1.125 117 A CA -0.831 50.925 52.037 -0.470 0.000 0.799 117 A CB 0.836 19.578 19.000 -0.428 0.000 1.293 117 A HN 0.818 nan 8.150 nan 0.000 0.452 118 Q N 0.474 119.997 119.800 -0.462 0.000 2.349 118 Q HA 0.205 4.545 4.340 -0.000 0.000 0.287 118 Q C 1.425 177.264 176.000 -0.268 0.000 1.044 118 Q CA 0.327 55.917 55.803 -0.356 0.000 0.918 118 Q CB 0.750 29.279 28.738 -0.348 0.000 1.242 118 Q HN 0.883 nan 8.270 nan 0.000 0.405 119 A N 3.878 126.645 122.820 -0.088 0.000 1.884 119 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 119 A C 1.815 179.378 177.584 -0.035 0.000 1.197 119 A CA 2.228 54.240 52.037 -0.042 0.000 0.637 119 A CB -0.989 18.028 19.000 0.028 0.000 0.827 119 A HN 0.983 nan 8.150 nan 0.000 0.450 120 H N -0.520 118.552 119.070 0.003 0.000 2.387 120 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 120 H C 1.543 176.886 175.328 0.025 0.000 1.090 120 H CA 1.384 57.438 56.048 0.010 0.000 1.332 120 H CB -0.978 28.785 29.762 0.001 0.000 1.386 120 H HN 0.444 nan 8.280 nan 0.000 0.516 121 L N 1.398 122.323 121.223 -0.497 0.000 2.737 121 L HA -0.029 4.311 4.340 -0.000 0.000 0.246 121 L C 2.084 178.960 176.870 0.011 0.000 1.153 121 L CA 0.331 55.039 54.840 -0.219 0.000 0.920 121 L CB -0.469 41.409 42.059 -0.301 0.000 1.090 121 L HN 0.305 nan 8.230 nan 0.000 0.430 122 Q N 0.356 120.165 119.800 0.015 0.000 2.547 122 Q HA -0.086 4.254 4.340 -0.000 0.000 0.217 122 Q C 1.525 177.582 176.000 0.096 0.000 0.978 122 Q CA 0.732 56.577 55.803 0.070 0.000 0.962 122 Q CB 0.264 29.024 28.738 0.035 0.000 0.990 122 Q HN 0.611 nan 8.270 nan 0.000 0.538 123 A N -0.859 122.015 122.820 0.091 0.000 1.988 123 A HA -0.010 4.310 4.320 -0.000 0.000 0.198 123 A C 1.422 179.056 177.584 0.084 0.000 1.507 123 A CA -0.064 52.022 52.037 0.081 0.000 0.901 123 A CB -0.614 18.425 19.000 0.065 0.000 1.007 123 A HN 0.555 nan 8.150 nan 0.000 0.502 124 Y N -0.273 119.984 120.300 -0.071 0.000 2.207 124 Y HA -0.292 4.258 4.550 -0.000 0.000 0.287 124 Y C 2.067 177.944 175.900 -0.039 0.000 1.156 124 Y CA 2.303 60.326 58.100 -0.127 0.000 1.182 124 Y CB -0.219 38.067 38.460 -0.291 0.000 0.979 124 Y HN 0.391 nan 8.280 nan 0.000 0.521 125 Y N -0.681 119.713 120.300 0.157 0.000 2.243 125 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 125 Y C 2.703 178.769 175.900 0.276 0.000 1.124 125 Y CA 1.032 59.233 58.100 0.167 0.000 1.159 125 Y CB -1.149 37.277 38.460 -0.056 0.000 1.008 125 Y HN 0.120 nan 8.280 nan 0.000 0.527 126 G N 0.550 109.534 108.800 0.306 0.000 2.503 126 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 126 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 126 G C 1.788 176.749 174.900 0.102 0.000 1.131 126 G CA 1.003 46.227 45.100 0.206 0.000 0.756 126 G HN 0.155 nan 8.290 nan 0.000 0.572 127 R N -0.075 120.418 120.500 -0.011 0.000 2.140 127 R HA -0.156 4.184 4.340 -0.000 0.000 0.250 127 R C 1.936 178.054 176.300 -0.304 0.000 1.150 127 R CA 1.221 57.184 56.100 -0.228 0.000 0.966 127 R CB -1.121 28.904 30.300 -0.458 0.000 0.869 127 R HN 0.583 nan 8.270 nan 0.000 0.445 128 Y N -0.555 119.752 120.300 0.012 0.000 2.471 128 Y HA 0.216 4.767 4.550 0.000 0.000 0.286 128 Y C 1.473 177.317 175.900 -0.094 0.000 1.188 128 Y CA 0.598 58.705 58.100 0.011 0.000 1.286 128 Y CB 0.260 38.799 38.460 0.133 0.000 1.072 128 Y HN 0.364 nan 8.280 nan 0.000 0.517 129 G N -1.133 107.677 108.800 0.018 0.000 2.163 129 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.213 129 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.213 129 G C -0.065 174.747 174.900 -0.146 0.000 0.991 129 G CA -0.657 44.388 45.100 -0.092 0.000 0.653 129 G HN 0.149 nan 8.290 nan 0.000 0.518 130 F N -0.061 119.932 119.950 0.072 0.000 2.380 130 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 130 F C 0.793 176.612 175.800 0.033 0.000 1.136 130 F CA -0.426 57.601 58.000 0.045 0.000 1.171 130 F CB 1.753 40.783 39.000 0.050 0.000 1.230 130 F HN 0.012 nan 8.300 nan 0.000 0.554 131 V N 1.282 121.333 119.914 0.228 0.000 2.932 131 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 131 V C -0.515 175.647 176.094 0.114 0.000 1.147 131 V CA -1.534 60.846 62.300 0.133 0.000 0.951 131 V CB 1.700 33.574 31.823 0.085 0.000 1.031 131 V HN 0.950 nan 8.190 nan 0.000 0.426 132 A N 2.732 125.601 122.820 0.083 0.000 2.546 132 A HA 0.464 4.784 4.320 -0.000 0.000 0.243 132 A C 0.730 178.368 177.584 0.091 0.000 1.063 132 A CA 0.707 52.786 52.037 0.070 0.000 0.757 132 A CB 0.373 19.406 19.000 0.055 0.000 0.991 132 A HN 1.805 nan 8.150 nan 0.000 0.503 133 V N 0.102 120.088 119.914 0.121 0.000 3.398 133 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 133 V C 0.531 176.708 176.094 0.139 0.000 1.496 133 V CA 0.777 63.158 62.300 0.136 0.000 1.044 133 V CB -0.999 30.934 31.823 0.184 0.000 0.880 133 V HN 1.146 nan 8.190 nan 0.000 0.443 134 T N -2.783 111.864 114.554 0.155 0.000 2.838 134 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 134 T C -0.567 174.223 174.700 0.149 0.000 1.113 134 T CA -0.389 61.809 62.100 0.164 0.000 1.008 134 T CB 2.751 71.770 68.868 0.252 0.000 1.259 134 T HN 0.140 nan 8.240 nan 0.000 0.520 135 E N -0.148 120.142 120.200 0.151 0.000 2.376 135 E HA 0.433 4.783 4.350 -0.000 0.000 0.254 135 E C -0.456 176.246 176.600 0.170 0.000 1.213 135 E CA -0.479 55.998 56.400 0.127 0.000 0.945 135 E CB 0.922 30.686 29.700 0.106 0.000 1.057 135 E HN 0.634 nan 8.360 nan 0.000 0.479 136 V N 3.563 123.535 119.914 0.097 0.000 2.530 136 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 136 V C -1.175 174.965 176.094 0.077 0.000 1.048 136 V CA 0.015 62.328 62.300 0.021 0.000 0.997 136 V CB -0.201 31.617 31.823 -0.008 0.000 0.987 136 V HN 0.617 nan 8.190 nan 0.000 0.477 137 Y N 5.255 125.563 120.300 0.014 0.000 2.609 137 Y HA 0.744 5.294 4.550 0.000 0.000 0.342 137 Y C -1.331 174.530 175.900 -0.065 0.000 1.058 137 Y CA -1.832 56.258 58.100 -0.016 0.000 1.055 137 Y CB 1.117 39.569 38.460 -0.013 0.000 1.292 137 Y HN 0.399 nan 8.280 nan 0.000 0.476 138 L N 2.472 123.756 121.223 0.102 0.000 2.292 138 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 138 L C 0.011 176.854 176.870 -0.045 0.000 1.065 138 L CA -0.122 54.686 54.840 -0.053 0.000 0.806 138 L CB 1.007 43.048 42.059 -0.029 0.000 1.175 138 L HN 0.986 nan 8.230 nan 0.000 0.431 144 H N 0.288 119.124 119.070 -0.389 0.000 2.669 144 H HA 0.790 5.346 4.556 -0.000 0.000 0.318 144 H C -0.269 174.617 175.328 -0.737 0.000 1.429 144 H CA -1.201 54.537 56.048 -0.518 0.000 1.460 144 H CB 2.585 32.045 29.762 -0.503 0.000 1.784 144 H HN 0.124 nan 8.280 nan 0.000 0.750 145 I N -0.059 120.281 120.570 -0.383 0.000 2.775 145 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 145 I C -0.312 175.755 176.117 -0.082 0.000 1.287 145 I CA -0.426 60.736 61.300 -0.231 0.000 1.029 145 I CB 1.962 39.898 38.000 -0.107 0.000 1.282 145 I HN 0.747 nan 8.210 nan 0.000 0.426 149 R N 1.524 122.023 120.500 -0.002 0.000 2.668 149 R HA 0.826 5.166 4.340 -0.000 0.000 0.272 149 R C -0.913 175.309 176.300 -0.130 0.000 1.019 149 R CA -0.562 55.407 56.100 -0.219 0.000 0.894 149 R CB 2.017 31.891 30.300 -0.710 0.000 1.228 149 R HN 0.853 nan 8.270 nan 0.000 0.460 150 A N 0.000 122.765 122.820 -0.092 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 150 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486