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 3kw1_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.078 176.300 -0.371 0.000 1.140 5 M CA 0.000 54.789 55.300 -0.851 0.000 0.988 5 M CB 0.000 31.829 32.600 -1.286 0.000 1.302 6 R N 1.682 122.047 120.500 -0.225 0.000 2.229 6 R HA 0.615 4.956 4.340 0.003 0.000 0.328 6 R C -0.527 175.686 176.300 -0.145 0.000 1.009 6 R CA -0.767 55.251 56.100 -0.137 0.000 0.864 6 R CB 1.956 32.220 30.300 -0.060 0.000 1.085 6 R HN 0.643 nan 8.270 nan 0.000 0.453 7 V N 3.032 122.851 119.914 -0.157 0.000 2.681 7 V HA -0.085 4.037 4.120 0.003 0.000 0.306 7 V C 1.516 177.555 176.094 -0.091 0.000 1.077 7 V CA 2.143 64.352 62.300 -0.151 0.000 1.224 7 V CB 0.814 32.556 31.823 -0.135 0.000 0.879 7 V HN 1.198 nan 8.190 nan 0.000 0.494 8 G N 2.108 110.863 108.800 -0.076 0.000 2.234 8 G HA2 -0.157 3.805 3.960 0.003 0.000 0.235 8 G HA3 -0.157 3.805 3.960 0.003 0.000 0.235 8 G C 0.255 175.161 174.900 0.010 0.000 0.997 8 G CA 0.561 45.645 45.100 -0.026 0.000 0.623 8 G HN 1.334 nan 8.290 nan 0.000 0.514 9 E N 1.006 121.213 120.200 0.012 0.000 2.392 9 E HA 0.627 4.979 4.350 0.003 0.000 0.264 9 E C 0.385 177.067 176.600 0.137 0.000 1.024 9 E CA 0.542 56.984 56.400 0.071 0.000 0.903 9 E CB 0.177 29.922 29.700 0.075 0.000 0.963 9 E HN 0.792 nan 8.360 nan 0.000 0.432 10 R N 0.350 120.946 120.500 0.159 0.000 2.637 10 R HA 0.692 5.034 4.340 0.003 0.000 0.291 10 R C -1.123 175.334 176.300 0.261 0.000 0.963 10 R CA -0.685 55.529 56.100 0.191 0.000 0.901 10 R CB 1.631 31.997 30.300 0.110 0.000 1.160 10 R HN 0.618 nan 8.270 nan 0.000 0.457 11 F N 1.507 121.528 119.950 0.118 0.000 2.540 11 F HA 0.483 5.012 4.527 0.003 0.000 0.317 11 F C -0.663 175.166 175.800 0.049 0.000 1.104 11 F CA -0.452 57.592 58.000 0.073 0.000 0.913 11 F CB 2.053 41.090 39.000 0.062 0.000 1.170 11 F HN 0.544 nan 8.300 nan 0.000 0.450 12 T N 3.175 117.179 114.554 -0.918 0.000 2.887 12 T HA 0.464 4.815 4.350 0.003 0.000 0.288 12 T C -1.504 172.602 174.700 -0.989 0.000 1.021 12 T CA -0.511 61.153 62.100 -0.727 0.000 1.000 12 T CB 1.481 70.156 68.868 -0.323 0.000 1.034 12 T HN 0.918 nan 8.240 nan 0.000 0.467 13 H N 1.899 120.558 119.070 -0.685 0.000 2.856 13 H HA 0.383 4.941 4.556 0.003 0.000 0.355 13 H C -1.730 173.425 175.328 -0.289 0.000 1.079 13 H CA -0.705 55.030 56.048 -0.522 0.000 1.240 13 H CB 2.052 31.527 29.762 -0.479 0.000 1.701 13 H HN 0.700 nan 8.280 nan 0.000 0.527 14 D N 4.192 124.326 120.400 -0.443 0.000 2.198 14 D HA 0.278 4.920 4.640 0.003 0.000 0.247 14 D C -0.959 175.143 176.300 -0.331 0.000 1.010 14 D CA -0.263 53.538 54.000 -0.332 0.000 0.880 14 D CB 2.288 42.974 40.800 -0.190 0.000 1.209 14 D HN 0.349 nan 8.370 nan 0.000 0.451 15 F N 1.307 121.008 119.950 -0.414 0.000 2.689 15 F HA 0.221 4.750 4.527 0.003 0.000 0.332 15 F C -1.393 174.240 175.800 -0.279 0.000 1.209 15 F CA -0.771 57.016 58.000 -0.355 0.000 1.028 15 F CB 1.122 39.892 39.000 -0.383 0.000 1.291 15 F HN 0.045 nan 8.300 nan 0.000 0.500 16 V N 6.530 126.063 119.914 -0.635 0.000 2.508 16 V HA 0.169 4.291 4.120 0.003 0.000 0.281 16 V C 0.021 175.490 176.094 -1.041 0.000 1.041 16 V CA -0.450 61.472 62.300 -0.630 0.000 1.016 16 V CB 1.059 32.638 31.823 -0.407 0.000 0.984 16 V HN 0.543 nan 8.190 nan 0.000 0.478 17 V N 9.614 129.068 119.914 -0.766 0.000 2.479 17 V HA 0.168 4.290 4.120 0.003 0.000 0.281 17 V C -1.661 174.107 176.094 -0.544 0.000 1.031 17 V CA -1.009 60.845 62.300 -0.744 0.000 1.038 17 V CB 0.833 32.301 31.823 -0.592 0.000 0.981 17 V HN 0.790 nan 8.190 nan 0.000 0.478 18 P HA 0.312 nan 4.420 nan 0.000 0.278 18 P C -2.190 174.899 177.300 -0.352 0.000 1.266 18 P CA -2.009 60.842 63.100 -0.415 0.000 0.807 18 P CB 0.336 31.739 31.700 -0.494 0.000 1.094 19 P HA -0.182 nan 4.420 nan 0.000 0.217 19 P C 0.968 178.102 177.300 -0.277 0.000 1.148 19 P CA 1.826 64.850 63.100 -0.126 0.000 0.828 19 P CB -0.636 31.054 31.700 -0.015 0.000 0.783 20 H N -1.741 117.055 119.070 -0.458 0.000 2.660 20 H HA 0.289 4.847 4.556 0.003 0.000 0.310 20 H C 0.205 175.145 175.328 -0.646 0.000 1.080 20 H CA -0.029 55.452 56.048 -0.946 0.000 1.145 20 H CB -0.272 29.123 29.762 -0.612 0.000 1.432 20 H HN 0.025 nan 8.280 nan 0.000 0.542 21 K N 1.872 121.935 120.400 -0.562 0.000 2.896 21 K HA 0.131 4.452 4.320 0.003 0.000 0.210 21 K C 0.320 176.962 176.600 0.071 0.000 1.116 21 K CA -0.039 55.892 56.287 -0.595 0.000 1.050 21 K CB 1.082 33.317 32.500 -0.442 0.000 0.812 21 K HN 0.468 nan 8.250 nan 0.000 0.462 22 T N -3.131 111.561 114.554 0.230 0.000 2.862 22 T HA 0.137 4.488 4.350 0.003 0.000 0.276 22 T C 1.656 176.570 174.700 0.356 0.000 0.974 22 T CA -0.438 61.865 62.100 0.338 0.000 0.966 22 T CB 1.445 70.509 68.868 0.327 0.000 1.072 22 T HN -0.083 nan 8.240 nan 0.000 0.538 23 V N 0.927 120.931 119.914 0.149 0.000 2.392 23 V HA -0.212 3.910 4.120 0.003 0.000 0.249 23 V C 2.561 178.546 176.094 -0.182 0.000 1.059 23 V CA 1.903 64.107 62.300 -0.160 0.000 1.051 23 V CB -1.222 30.331 31.823 -0.449 0.000 0.658 23 V HN 0.918 nan 8.190 nan 0.000 0.455 24 R N -0.881 119.620 120.500 0.003 0.000 2.193 24 R HA -0.107 4.235 4.340 0.003 0.000 0.229 24 R C 2.137 178.390 176.300 -0.079 0.000 1.110 24 R CA 1.902 57.989 56.100 -0.023 0.000 0.988 24 R CB -0.956 29.323 30.300 -0.034 0.000 0.871 24 R HN 0.663 nan 8.270 nan 0.000 0.458 25 H N -0.067 119.105 119.070 0.170 0.000 2.525 25 H HA 0.072 4.630 4.556 0.003 0.000 0.275 25 H C 1.861 177.354 175.328 0.275 0.000 0.984 25 H CA 0.504 56.691 56.048 0.231 0.000 1.264 25 H CB 0.285 30.196 29.762 0.248 0.000 1.432 25 H HN 0.114 nan 8.280 nan 0.000 0.549 26 L N 0.283 121.683 121.223 0.295 0.000 2.017 26 L HA -0.141 4.200 4.340 0.003 0.000 0.208 26 L C 0.061 176.758 176.870 -0.289 0.000 1.073 26 L CA 1.720 56.454 54.840 -0.177 0.000 0.745 26 L CB -0.168 41.615 42.059 -0.460 0.000 0.894 26 L HN 0.061 nan 8.230 nan 0.000 0.432 27 Y N -0.975 119.308 120.300 -0.028 0.000 2.787 27 Y HA 0.322 4.873 4.550 0.003 0.000 0.352 27 Y C -1.759 174.177 175.900 0.059 0.000 1.027 27 Y CA -2.055 56.070 58.100 0.041 0.000 1.219 27 Y CB 0.608 39.138 38.460 0.117 0.000 1.110 27 Y HN 0.088 nan 8.280 nan 0.000 0.614 28 P HA -0.189 nan 4.420 nan 0.000 0.220 28 P C 1.230 178.583 177.300 0.088 0.000 1.148 28 P CA 1.315 64.454 63.100 0.065 0.000 0.803 28 P CB 0.374 32.099 31.700 0.041 0.000 0.782 29 E N -0.561 119.716 120.200 0.130 0.000 2.511 29 E HA -0.025 4.327 4.350 0.003 0.000 0.196 29 E C 0.231 176.893 176.600 0.102 0.000 1.066 29 E CA 0.335 56.803 56.400 0.114 0.000 0.871 29 E CB -0.340 29.435 29.700 0.125 0.000 0.863 29 E HN 0.042 nan 8.360 nan 0.000 0.520 30 S N 1.822 117.603 115.700 0.136 0.000 2.422 30 S HA 0.281 4.753 4.470 0.003 0.000 0.298 30 S C -1.886 172.729 174.600 0.025 0.000 1.118 30 S CA -1.665 56.564 58.200 0.048 0.000 1.083 30 S CB 1.508 64.751 63.200 0.071 0.000 0.971 30 S HN -0.157 nan 8.310 nan 0.000 0.478 31 P HA -0.030 nan 4.420 nan 0.000 0.217 31 P C 0.795 178.084 177.300 -0.018 0.000 1.150 31 P CA 0.893 63.990 63.100 -0.005 0.000 0.832 31 P CB 0.178 31.868 31.700 -0.017 0.000 0.787 32 E N -1.330 118.798 120.200 -0.120 0.000 2.204 32 E HA -0.102 4.249 4.350 0.003 0.000 0.195 32 E C 1.358 177.868 176.600 -0.150 0.000 0.990 32 E CA 1.027 57.323 56.400 -0.173 0.000 0.821 32 E CB -0.815 28.690 29.700 -0.325 0.000 0.750 32 E HN 0.381 nan 8.360 nan 0.000 0.477 33 F N -0.503 119.377 119.950 -0.116 0.000 2.765 33 F HA 0.249 4.777 4.527 0.003 0.000 0.302 33 F C 2.038 177.838 175.800 -0.001 0.000 1.111 33 F CA -0.189 57.641 58.000 -0.283 0.000 1.359 33 F CB 0.244 39.021 39.000 -0.372 0.000 1.097 33 F HN 0.034 nan 8.300 nan 0.000 0.577 34 A N 0.142 123.091 122.820 0.216 0.000 1.908 34 A HA -0.155 4.167 4.320 0.003 0.000 0.218 34 A C 1.733 179.430 177.584 0.189 0.000 1.181 34 A CA 1.461 53.592 52.037 0.156 0.000 0.627 34 A CB -0.274 18.783 19.000 0.096 0.000 0.818 34 A HN 0.183 nan 8.150 nan 0.000 0.445 35 E N -0.927 119.420 120.200 0.245 0.000 2.394 35 E HA 0.249 4.600 4.350 0.003 0.000 0.191 35 E C -0.598 176.166 176.600 0.273 0.000 1.044 35 E CA -0.376 56.151 56.400 0.212 0.000 0.939 35 E CB -0.348 29.430 29.700 0.130 0.000 1.089 35 E HN 0.630 nan 8.360 nan 0.000 0.456 36 F N 1.865 121.884 119.950 0.115 0.000 2.444 36 F HA 0.164 4.693 4.527 0.003 0.000 0.331 36 F C -1.349 174.500 175.800 0.082 0.000 1.167 36 F CA -2.017 56.050 58.000 0.113 0.000 1.262 36 F CB 0.282 39.374 39.000 0.153 0.000 1.196 36 F HN -0.111 nan 8.300 nan 0.000 0.583 37 P HA -0.027 nan 4.420 nan 0.000 0.267 37 P C -0.938 176.459 177.300 0.162 0.000 1.200 37 P CA -0.012 63.152 63.100 0.107 0.000 0.772 37 P CB 0.427 32.154 31.700 0.046 0.000 0.855 38 E N 1.514 121.792 120.200 0.130 0.000 1.972 38 E HA 0.134 4.486 4.350 0.003 0.000 0.292 38 E C -0.037 176.643 176.600 0.132 0.000 1.193 38 E CA 0.032 56.519 56.400 0.144 0.000 1.228 38 E CB -0.320 29.450 29.700 0.118 0.000 1.167 38 E HN 0.237 nan 8.360 nan 0.000 0.479 39 V N -1.389 118.621 119.914 0.161 0.000 2.864 39 V HA 0.469 4.591 4.120 0.003 0.000 0.314 39 V C 0.071 176.323 176.094 0.264 0.000 1.073 39 V CA -1.293 61.109 62.300 0.171 0.000 0.956 39 V CB 1.633 33.529 31.823 0.123 0.000 1.023 39 V HN 0.311 nan 8.190 nan 0.000 0.435 40 F N 2.983 123.002 119.950 0.114 0.000 2.580 40 F HA 0.388 4.917 4.527 0.002 0.000 0.398 40 F C 1.101 177.059 175.800 0.263 0.000 1.023 40 F CA 0.338 58.444 58.000 0.177 0.000 1.188 40 F CB 0.171 39.275 39.000 0.173 0.000 1.005 40 F HN 1.013 nan 8.300 nan 0.000 0.546 41 A N 5.292 128.172 122.820 0.101 0.000 2.425 41 A HA 0.183 4.505 4.320 0.003 0.000 0.249 41 A C 1.188 178.665 177.584 -0.178 0.000 1.084 41 A CA -0.010 52.022 52.037 -0.008 0.000 0.781 41 A CB 0.560 19.562 19.000 0.004 0.000 1.019 41 A HN 0.919 nan 8.150 nan 0.000 0.490 42 T N 2.549 117.099 114.554 -0.007 0.000 2.684 42 T HA -0.139 4.212 4.350 0.003 0.000 0.267 42 T C 2.072 176.654 174.700 -0.198 0.000 1.036 42 T CA 2.177 64.275 62.100 -0.004 0.000 1.148 42 T CB -0.462 68.498 68.868 0.154 0.000 0.863 42 T HN 0.927 nan 8.240 nan 0.000 0.436 43 G N 0.323 108.981 108.800 -0.235 0.000 2.432 43 G HA2 -0.144 3.818 3.960 0.003 0.000 0.219 43 G HA3 -0.144 3.818 3.960 0.003 0.000 0.219 43 G C 1.185 175.858 174.900 -0.378 0.000 1.135 43 G CA 0.371 45.286 45.100 -0.308 0.000 0.767 43 G HN 0.435 nan 8.290 nan 0.000 0.550 44 F N -0.063 119.699 119.950 -0.313 0.000 2.259 44 F HA 0.224 4.753 4.527 0.003 0.000 0.298 44 F C 2.626 178.148 175.800 -0.462 0.000 1.088 44 F CA 0.861 58.650 58.000 -0.351 0.000 1.358 44 F CB -0.279 38.531 39.000 -0.318 0.000 1.040 44 F HN 0.095 nan 8.300 nan 0.000 0.505 45 M N -0.487 118.776 119.600 -0.562 0.000 2.132 45 M HA -0.152 4.330 4.480 0.003 0.000 0.263 45 M C 1.982 178.204 176.300 -0.130 0.000 1.065 45 M CA 1.391 56.496 55.300 -0.326 0.000 1.122 45 M CB -0.179 32.158 32.600 -0.438 0.000 1.365 45 M HN -0.010 nan 8.290 nan 0.000 0.411 46 V N 0.532 120.342 119.914 -0.173 0.000 2.255 46 V HA -0.232 3.890 4.120 0.003 0.000 0.247 46 V C 2.609 178.629 176.094 -0.125 0.000 1.051 46 V CA 2.219 64.428 62.300 -0.152 0.000 1.018 46 V CB -1.767 29.967 31.823 -0.149 0.000 0.641 46 V HN 0.727 nan 8.190 nan 0.000 0.445 47 G N -0.514 108.239 108.800 -0.078 0.000 2.432 47 G HA2 -0.251 3.711 3.960 0.003 0.000 0.219 47 G HA3 -0.251 3.711 3.960 0.003 0.000 0.219 47 G C 1.580 176.533 174.900 0.088 0.000 1.135 47 G CA 1.074 46.162 45.100 -0.021 0.000 0.767 47 G HN 0.456 nan 8.290 nan 0.000 0.550 48 L N -0.029 121.279 121.223 0.142 0.000 2.156 48 L HA 0.215 4.556 4.340 0.003 0.000 0.208 48 L C 2.782 179.757 176.870 0.175 0.000 1.095 48 L CA 1.346 56.330 54.840 0.239 0.000 0.770 48 L CB -0.207 41.980 42.059 0.213 0.000 0.914 48 L HN 0.218 nan 8.230 nan 0.000 0.439 49 M N -1.083 118.545 119.600 0.046 0.000 2.123 49 M HA -0.163 4.319 4.480 0.003 0.000 0.263 49 M C 2.083 178.316 176.300 -0.112 0.000 1.069 49 M CA 1.636 56.916 55.300 -0.034 0.000 1.133 49 M CB -0.345 32.199 32.600 -0.093 0.000 1.356 49 M HN 0.232 nan 8.290 nan 0.000 0.415 50 E N -0.451 119.637 120.200 -0.186 0.000 2.058 50 E HA -0.264 4.088 4.350 0.003 0.000 0.194 50 E C 1.771 178.373 176.600 0.003 0.000 0.997 50 E CA 1.443 57.745 56.400 -0.163 0.000 0.801 50 E CB -0.390 29.221 29.700 -0.148 0.000 0.746 50 E HN 0.584 nan 8.360 nan 0.000 0.450 51 W N 1.762 122.977 121.300 -0.142 0.000 2.318 51 W HA -0.203 4.459 4.660 0.003 0.000 0.313 51 W C 2.451 178.838 176.519 -0.219 0.000 1.221 51 W CA 1.834 59.091 57.345 -0.146 0.000 1.266 51 W CB -0.894 28.518 29.460 -0.080 0.000 1.150 51 W HN 0.047 nan 8.180 nan 0.000 0.496 52 A N -0.211 122.590 122.820 -0.032 0.000 1.892 52 A HA -0.281 4.041 4.320 0.003 0.000 0.218 52 A C 2.228 179.727 177.584 -0.142 0.000 1.188 52 A CA 2.408 54.412 52.037 -0.055 0.000 0.631 52 A CB -1.484 17.584 19.000 0.113 0.000 0.822 52 A HN 0.363 nan 8.150 nan 0.000 0.447 53 C N -1.514 117.578 119.300 -0.346 0.000 2.446 53 C HA -0.031 4.431 4.460 0.003 0.000 0.277 53 C C 2.726 177.420 174.990 -0.494 0.000 1.275 53 C CA 0.856 59.365 59.018 -0.849 0.000 1.727 53 C CB -1.295 25.745 27.740 -1.167 0.000 2.010 53 C HN 0.459 nan 8.230 nan 0.000 0.486 54 V N 0.948 120.728 119.914 -0.223 0.000 2.332 54 V HA -0.251 3.871 4.120 0.003 0.000 0.248 54 V C 2.633 178.658 176.094 -0.116 0.000 1.055 54 V CA 1.926 64.171 62.300 -0.092 0.000 1.038 54 V CB -0.647 31.171 31.823 -0.009 0.000 0.651 54 V HN 0.512 nan 8.190 nan 0.000 0.450 55 R N -0.218 120.169 120.500 -0.187 0.000 2.081 55 R HA -0.113 4.228 4.340 0.003 0.000 0.235 55 R C 2.455 178.484 176.300 -0.451 0.000 1.131 55 R CA 1.430 57.333 56.100 -0.328 0.000 0.960 55 R CB -0.603 29.392 30.300 -0.509 0.000 0.856 55 R HN 0.542 nan 8.270 nan 0.000 0.436 56 A N 0.951 123.472 122.820 -0.498 0.000 1.908 56 A HA -0.193 4.128 4.320 0.003 0.000 0.218 56 A C 2.148 179.792 177.584 0.100 0.000 1.181 56 A CA 1.506 53.399 52.037 -0.240 0.000 0.627 56 A CB -0.407 18.587 19.000 -0.011 0.000 0.818 56 A HN 0.212 nan 8.150 nan 0.000 0.445 57 M N -0.768 118.908 119.600 0.127 0.000 2.254 57 M HA -0.067 4.415 4.480 0.003 0.000 0.265 57 M C 2.479 178.889 176.300 0.184 0.000 1.066 57 M CA 1.031 56.488 55.300 0.262 0.000 1.123 57 M CB -0.347 32.383 32.600 0.218 0.000 1.388 57 M HN 0.482 nan 8.290 nan 0.000 0.425 58 A N 1.083 123.923 122.820 0.033 0.000 1.927 58 A HA -0.154 4.168 4.320 0.003 0.000 0.220 58 A C -0.328 177.224 177.584 -0.053 0.000 1.185 58 A CA 1.733 53.763 52.037 -0.012 0.000 0.639 58 A CB -2.129 16.839 19.000 -0.053 0.000 0.820 58 A HN 0.348 nan 8.150 nan 0.000 0.451 59 P HA -0.112 nan 4.420 nan 0.000 0.223 59 P C 0.204 177.237 177.300 -0.444 0.000 1.144 59 P CA 1.006 63.895 63.100 -0.353 0.000 0.783 59 P CB -0.123 31.232 31.700 -0.574 0.000 0.771 60 Y N -2.114 118.186 120.300 -0.001 0.000 2.467 60 Y HA 0.254 4.806 4.550 0.004 0.000 0.250 60 Y C 1.049 176.951 175.900 0.003 0.000 1.155 60 Y CA -0.386 57.717 58.100 0.005 0.000 1.249 60 Y CB -0.018 38.452 38.460 0.017 0.000 1.146 60 Y HN -0.156 nan 8.280 nan 0.000 0.524 61 L N 1.002 122.285 121.223 0.099 0.000 2.357 61 L HA 0.277 4.619 4.340 0.003 0.000 0.273 61 L C 0.207 177.092 176.870 0.025 0.000 1.080 61 L CA -0.843 54.035 54.840 0.063 0.000 0.803 61 L CB 0.884 42.973 42.059 0.049 0.000 1.174 61 L HN 0.033 nan 8.230 nan 0.000 0.443 62 E N 2.000 122.209 120.200 0.015 0.000 2.349 62 E HA 0.286 4.638 4.350 0.003 0.000 0.262 62 E C -2.234 174.363 176.600 -0.006 0.000 1.088 62 E CA -1.962 54.435 56.400 -0.005 0.000 0.899 62 E CB 0.091 29.777 29.700 -0.022 0.000 1.044 62 E HN 0.271 nan 8.360 nan 0.000 0.420 63 P HA 0.040 nan 4.420 nan 0.000 0.267 63 P C 0.798 178.102 177.300 0.007 0.000 1.200 63 P CA 0.891 63.991 63.100 0.001 0.000 0.772 63 P CB 0.386 32.086 31.700 -0.000 0.000 0.855 64 G N 0.676 109.498 108.800 0.037 0.000 2.253 64 G HA2 -0.232 3.730 3.960 0.003 0.000 0.251 64 G HA3 -0.232 3.730 3.960 0.003 0.000 0.251 64 G C 0.018 174.998 174.900 0.133 0.000 0.998 64 G CA -0.148 45.006 45.100 0.090 0.000 0.621 64 G HN 0.578 nan 8.290 nan 0.000 0.524 65 E N 0.289 120.528 120.200 0.065 0.000 2.242 65 E HA 0.579 4.931 4.350 0.003 0.000 0.275 65 E C 0.727 177.352 176.600 0.040 0.000 1.002 65 E CA -0.004 56.434 56.400 0.064 0.000 0.841 65 E CB 1.601 31.318 29.700 0.028 0.000 1.109 65 E HN 0.426 nan 8.360 nan 0.000 0.394 66 G N 0.723 109.536 108.800 0.022 0.000 3.214 66 G HA2 0.604 4.565 3.960 0.003 0.000 0.188 66 G HA3 0.604 4.565 3.960 0.003 0.000 0.188 66 G C -0.948 173.935 174.900 -0.028 0.000 1.126 66 G CA -0.254 44.842 45.100 -0.007 0.000 0.796 66 G HN 0.554 nan 8.290 nan 0.000 0.631 67 S N -1.589 114.075 115.700 -0.060 0.000 2.587 67 S HA 0.747 5.219 4.470 0.003 0.000 0.269 67 S C -1.549 172.985 174.600 -0.109 0.000 1.154 67 S CA -0.750 57.410 58.200 -0.067 0.000 0.824 67 S CB 1.537 64.737 63.200 0.000 0.000 1.118 67 S HN 0.672 nan 8.310 nan 0.000 0.462 68 L N 0.785 121.939 121.223 -0.114 0.000 2.371 68 L HA 0.745 5.087 4.340 0.003 0.000 0.262 68 L C 0.549 177.408 176.870 -0.019 0.000 1.006 68 L CA -0.954 53.826 54.840 -0.100 0.000 0.818 68 L CB 2.323 44.259 42.059 -0.205 0.000 1.354 68 L HN 1.066 nan 8.230 nan 0.000 0.415 69 G N -0.585 108.249 108.800 0.057 0.000 2.380 69 G HA2 0.384 4.346 3.960 0.003 0.000 0.262 69 G HA3 0.384 4.346 3.960 0.003 0.000 0.262 69 G C 0.642 175.591 174.900 0.082 0.000 1.243 69 G CA 0.238 45.432 45.100 0.157 0.000 0.865 69 G HN 0.747 nan 8.290 nan 0.000 0.513 70 T N -1.490 113.079 114.554 0.026 0.000 2.985 70 T HA 0.605 4.957 4.350 0.003 0.000 0.254 70 T C 0.657 175.383 174.700 0.044 0.000 1.021 70 T CA 0.671 62.786 62.100 0.026 0.000 0.957 70 T CB 0.469 69.337 68.868 0.001 0.000 1.047 70 T HN 1.372 nan 8.240 nan 0.000 0.511 71 A N 0.417 123.276 122.820 0.066 0.000 2.605 71 A HA 0.774 5.095 4.320 0.003 0.000 0.294 71 A C -2.141 175.569 177.584 0.210 0.000 1.062 71 A CA -0.850 51.247 52.037 0.100 0.000 0.682 71 A CB 1.401 20.437 19.000 0.059 0.000 1.278 71 A HN 0.435 nan 8.150 nan 0.000 0.410 72 I N 0.312 120.984 120.570 0.169 0.000 2.607 72 I HA 0.686 4.858 4.170 0.003 0.000 0.290 72 I C -1.301 174.877 176.117 0.101 0.000 1.129 72 I CA -0.247 61.158 61.300 0.174 0.000 1.042 72 I CB 1.878 39.937 38.000 0.098 0.000 1.242 72 I HN 0.897 nan 8.210 nan 0.000 0.421 73 C N 8.747 128.107 119.300 0.099 0.000 2.654 73 C HA 0.835 5.297 4.460 0.003 0.000 0.315 73 C C -0.988 174.040 174.990 0.063 0.000 1.054 73 C CA -0.197 58.864 59.018 0.070 0.000 1.419 73 C CB -0.503 27.278 27.740 0.067 0.000 1.889 73 C HN 0.715 nan 8.230 nan 0.000 0.447 74 V N 3.267 123.210 119.914 0.048 0.000 3.078 74 V HA 0.919 5.041 4.120 0.003 0.000 0.311 74 V C -0.103 176.019 176.094 0.047 0.000 1.138 74 V CA -0.334 61.990 62.300 0.040 0.000 1.007 74 V CB 1.709 33.538 31.823 0.011 0.000 1.045 74 V HN 0.715 nan 8.190 nan 0.000 0.432 75 T N -0.747 113.839 114.554 0.055 0.000 2.943 75 T HA 0.612 4.964 4.350 0.003 0.000 0.284 75 T C -0.590 174.178 174.700 0.114 0.000 1.015 75 T CA -0.298 61.851 62.100 0.081 0.000 1.042 75 T CB 1.267 70.180 68.868 0.075 0.000 1.055 75 T HN 1.093 nan 8.240 nan 0.000 0.500 76 H N 0.852 119.943 119.070 0.036 0.000 2.866 76 H HA 0.384 4.941 4.556 0.003 0.000 0.287 76 H C 0.677 176.029 175.328 0.041 0.000 1.106 76 H CA -0.675 55.396 56.048 0.039 0.000 1.396 76 H CB 0.825 30.605 29.762 0.029 0.000 1.469 76 H HN 0.915 nan 8.280 nan 0.000 0.500 77 T N 0.950 115.646 114.554 0.236 0.000 3.001 77 T HA 0.490 4.842 4.350 0.003 0.000 0.251 77 T C 0.536 175.280 174.700 0.073 0.000 1.040 77 T CA 0.148 62.315 62.100 0.112 0.000 0.985 77 T CB 0.710 69.631 68.868 0.089 0.000 1.011 77 T HN 0.411 nan 8.240 nan 0.000 0.509 78 A N 0.547 123.426 122.820 0.099 0.000 2.574 78 A HA 0.866 5.188 4.320 0.003 0.000 0.297 78 A C -0.704 176.913 177.584 0.055 0.000 1.062 78 A CA -0.722 51.342 52.037 0.046 0.000 0.686 78 A CB 1.118 20.134 19.000 0.027 0.000 1.285 78 A HN 0.636 nan 8.150 nan 0.000 0.403 79 A N 0.746 123.574 122.820 0.014 0.000 2.327 79 A HA 0.721 5.043 4.320 0.003 0.000 0.283 79 A C 0.069 177.695 177.584 0.070 0.000 1.127 79 A CA -0.138 51.915 52.037 0.027 0.000 0.810 79 A CB 0.147 19.147 19.000 -0.001 0.000 1.066 79 A HN 0.922 nan 8.150 nan 0.000 0.492 80 T N 5.146 119.779 114.554 0.133 0.000 2.833 80 T HA 0.557 4.909 4.350 0.003 0.000 0.297 80 T C -2.746 171.996 174.700 0.071 0.000 1.015 80 T CA -0.917 61.237 62.100 0.090 0.000 0.963 80 T CB 1.339 70.269 68.868 0.104 0.000 0.955 80 T HN 0.548 nan 8.240 nan 0.000 0.449 81 P HA 0.382 nan 4.420 nan 0.000 0.276 81 P C -2.756 174.513 177.300 -0.050 0.000 1.244 81 P CA -2.065 61.038 63.100 0.005 0.000 0.801 81 P CB -0.413 31.284 31.700 -0.005 0.000 1.006 82 P HA 0.046 nan 4.420 nan 0.000 0.266 82 P C 1.096 178.316 177.300 -0.132 0.000 1.186 82 P CA 1.539 64.567 63.100 -0.121 0.000 0.767 82 P CB -0.158 31.488 31.700 -0.089 0.000 0.820 83 G N 0.914 109.602 108.800 -0.187 0.000 2.308 83 G HA2 -0.216 3.745 3.960 0.003 0.000 0.221 83 G HA3 -0.216 3.745 3.960 0.003 0.000 0.221 83 G C 0.030 174.827 174.900 -0.171 0.000 1.032 83 G CA -0.326 44.676 45.100 -0.164 0.000 0.623 83 G HN 0.471 nan 8.290 nan 0.000 0.506 84 L N 1.903 123.025 121.223 -0.168 0.000 2.464 84 L HA 0.457 4.799 4.340 0.003 0.000 0.264 84 L C 0.649 177.395 176.870 -0.207 0.000 1.199 84 L CA 0.002 54.749 54.840 -0.154 0.000 0.818 84 L CB 0.836 42.819 42.059 -0.125 0.000 1.102 84 L HN 0.168 nan 8.230 nan 0.000 0.473 85 T N 1.785 116.240 114.554 -0.164 0.000 2.743 85 T HA 0.303 4.655 4.350 0.003 0.000 0.293 85 T C -0.069 174.546 174.700 -0.142 0.000 0.945 85 T CA -0.440 61.554 62.100 -0.177 0.000 1.030 85 T CB 1.157 69.944 68.868 -0.136 0.000 0.912 85 T HN 0.185 nan 8.240 nan 0.000 0.483 86 V N 4.615 124.430 119.914 -0.165 0.000 2.383 86 V HA 0.323 4.445 4.120 0.003 0.000 0.275 86 V C 0.589 176.630 176.094 -0.088 0.000 1.036 86 V CA -0.481 61.756 62.300 -0.104 0.000 0.889 86 V CB 1.309 33.056 31.823 -0.126 0.000 0.985 86 V HN 0.929 nan 8.190 nan 0.000 0.459 87 T N 4.946 119.473 114.554 -0.045 0.000 2.794 87 T HA 0.533 4.885 4.350 0.003 0.000 0.280 87 T C -0.277 174.393 174.700 -0.050 0.000 0.987 87 T CA -0.304 61.745 62.100 -0.085 0.000 0.993 87 T CB 1.541 70.366 68.868 -0.072 0.000 0.939 87 T HN 0.339 nan 8.240 nan 0.000 0.449 88 V N 3.748 123.608 119.914 -0.090 0.000 2.435 88 V HA 0.460 4.582 4.120 0.003 0.000 0.290 88 V C 0.293 176.351 176.094 -0.061 0.000 1.030 88 V CA -0.636 61.645 62.300 -0.032 0.000 0.881 88 V CB 1.864 33.696 31.823 0.015 0.000 0.983 88 V HN 0.941 nan 8.190 nan 0.000 0.445 89 T N 4.557 119.102 114.554 -0.016 0.000 2.772 89 T HA 0.665 5.017 4.350 0.003 0.000 0.288 89 T C -0.067 174.677 174.700 0.072 0.000 0.994 89 T CA -0.248 61.849 62.100 -0.005 0.000 0.951 89 T CB 1.310 70.180 68.868 0.004 0.000 0.933 89 T HN 0.872 nan 8.240 nan 0.000 0.447 90 A N 3.394 126.290 122.820 0.126 0.000 2.287 90 A HA 0.669 4.991 4.320 0.003 0.000 0.317 90 A C -0.200 177.618 177.584 0.390 0.000 1.220 90 A CA -0.710 51.471 52.037 0.241 0.000 0.835 90 A CB 0.748 19.816 19.000 0.113 0.000 1.180 90 A HN 0.790 nan 8.150 nan 0.000 0.500 91 E N 2.680 123.127 120.200 0.413 0.000 2.187 91 E HA 0.435 4.786 4.350 0.003 0.000 0.268 91 E C -1.426 175.312 176.600 0.231 0.000 0.896 91 E CA -0.800 55.781 56.400 0.302 0.000 0.766 91 E CB 1.284 31.078 29.700 0.158 0.000 1.142 91 E HN 0.605 nan 8.360 nan 0.000 0.408 92 L N 5.205 126.416 121.223 -0.020 0.000 2.418 92 L HA 0.168 4.510 4.340 0.003 0.000 0.274 92 L C 0.977 177.676 176.870 -0.285 0.000 1.135 92 L CA 0.727 55.270 54.840 -0.495 0.000 0.870 92 L CB 0.365 42.052 42.059 -0.620 0.000 1.154 92 L HN 0.657 nan 8.230 nan 0.000 0.462 93 R N 1.842 122.161 120.500 -0.302 0.000 2.146 93 R HA 0.238 4.580 4.340 0.003 0.000 0.206 93 R C -0.143 176.036 176.300 -0.202 0.000 1.049 93 R CA 0.805 56.797 56.100 -0.180 0.000 1.029 93 R CB 0.190 30.424 30.300 -0.110 0.000 0.949 93 R HN 0.792 nan 8.270 nan 0.000 0.471 94 S N -1.070 114.461 115.700 -0.283 0.000 2.567 94 S HA 0.433 4.905 4.470 0.003 0.000 0.270 94 S C -1.029 173.407 174.600 -0.274 0.000 1.152 94 S CA -1.049 57.014 58.200 -0.229 0.000 0.835 94 S CB 2.293 65.402 63.200 -0.152 0.000 1.115 94 S HN -0.143 nan 8.310 nan 0.000 0.459 95 V N 1.347 121.136 119.914 -0.207 0.000 2.443 95 V HA 0.558 4.680 4.120 0.003 0.000 0.293 95 V C -0.902 175.122 176.094 -0.117 0.000 1.021 95 V CA -0.392 61.802 62.300 -0.177 0.000 0.848 95 V CB 1.291 33.003 31.823 -0.185 0.000 0.998 95 V HN 0.978 nan 8.190 nan 0.000 0.424 96 E N 3.786 123.930 120.200 -0.094 0.000 2.518 96 E HA 0.585 4.937 4.350 0.003 0.000 0.240 96 E C 0.726 177.298 176.600 -0.047 0.000 0.996 96 E CA 0.176 56.537 56.400 -0.065 0.000 0.768 96 E CB 1.668 31.333 29.700 -0.058 0.000 1.329 96 E HN 0.963 nan 8.360 nan 0.000 0.408 97 G N 2.872 111.647 108.800 -0.042 0.000 2.536 97 G HA2 -0.401 3.561 3.960 0.003 0.000 0.277 97 G HA3 -0.401 3.561 3.960 0.003 0.000 0.277 97 G C 0.623 175.508 174.900 -0.025 0.000 1.155 97 G CA 0.094 45.178 45.100 -0.027 0.000 0.960 97 G HN 0.519 nan 8.290 nan 0.000 0.544 98 R N 0.617 121.108 120.500 -0.015 0.000 2.356 98 R HA 0.363 4.704 4.340 0.003 0.000 0.234 98 R C 0.566 176.858 176.300 -0.013 0.000 0.929 98 R CA -0.010 56.086 56.100 -0.008 0.000 1.084 98 R CB 0.255 30.558 30.300 0.006 0.000 1.105 98 R HN 0.235 nan 8.270 nan 0.000 0.515 99 R N 0.454 120.937 120.500 -0.028 0.000 2.295 99 R HA 0.379 4.721 4.340 0.003 0.000 0.324 99 R C -1.326 174.932 176.300 -0.069 0.000 0.968 99 R CA -0.358 55.719 56.100 -0.037 0.000 0.837 99 R CB 0.889 31.166 30.300 -0.038 0.000 1.133 99 R HN -0.081 nan 8.270 nan 0.000 0.450 100 L N 1.354 122.539 121.223 -0.063 0.000 2.365 100 L HA 0.570 4.912 4.340 0.003 0.000 0.273 100 L C -0.436 176.311 176.870 -0.204 0.000 1.000 100 L CA -0.165 54.570 54.840 -0.175 0.000 0.819 100 L CB 2.373 44.365 42.059 -0.111 0.000 1.284 100 L HN 0.534 nan 8.230 nan 0.000 0.418 101 S N 1.013 116.495 115.700 -0.364 0.000 2.482 101 S HA 0.694 5.166 4.470 0.003 0.000 0.303 101 S C -1.517 172.840 174.600 -0.405 0.000 1.091 101 S CA -0.583 57.486 58.200 -0.219 0.000 1.057 101 S CB 0.922 64.048 63.200 -0.125 0.000 1.031 101 S HN 0.390 nan 8.310 nan 0.000 0.485 102 W N 1.531 122.831 121.300 -0.000 0.000 2.819 102 W HA 0.572 5.233 4.660 0.003 0.000 0.337 102 W C 0.122 176.677 176.519 0.060 0.000 1.077 102 W CA -0.912 56.459 57.345 0.044 0.000 1.226 102 W CB 1.041 30.558 29.460 0.096 0.000 1.419 102 W HN 0.452 nan 8.180 nan 0.000 0.502 103 R N 2.406 123.078 120.500 0.287 0.000 2.297 103 R HA 0.625 4.967 4.340 0.003 0.000 0.308 103 R C -0.964 175.473 176.300 0.229 0.000 1.029 103 R CA -0.448 55.776 56.100 0.206 0.000 0.929 103 R CB 0.837 31.215 30.300 0.129 0.000 1.046 103 R HN 0.483 nan 8.270 nan 0.000 0.461 104 V N 0.525 120.545 119.914 0.177 0.000 2.656 104 V HA 0.756 4.878 4.120 0.003 0.000 0.307 104 V C -0.763 175.385 176.094 0.090 0.000 1.051 104 V CA -0.682 61.699 62.300 0.135 0.000 0.893 104 V CB 1.739 33.630 31.823 0.113 0.000 0.999 104 V HN 0.747 nan 8.190 nan 0.000 0.426 105 S N 2.459 118.203 115.700 0.073 0.000 2.541 105 S HA 0.934 5.406 4.470 0.003 0.000 0.271 105 S C -0.727 173.909 174.600 0.059 0.000 1.133 105 S CA 0.171 58.410 58.200 0.064 0.000 0.876 105 S CB 1.806 65.044 63.200 0.064 0.000 1.105 105 S HN 2.254 nan 8.310 nan 0.000 0.470 106 A N 3.149 126.012 122.820 0.072 0.000 2.486 106 A HA 0.793 5.115 4.320 0.003 0.000 0.300 106 A C -1.471 176.193 177.584 0.134 0.000 1.048 106 A CA -0.479 51.607 52.037 0.082 0.000 0.696 106 A CB 1.510 20.551 19.000 0.069 0.000 1.278 106 A HN 0.900 nan 8.150 nan 0.000 0.405 107 H N 1.566 120.641 119.070 0.008 0.000 2.954 107 H HA 0.294 4.852 4.556 0.003 0.000 0.361 107 H C -1.153 174.167 175.328 -0.013 0.000 1.122 107 H CA -0.108 55.944 56.048 0.007 0.000 1.217 107 H CB 2.263 32.021 29.762 -0.006 0.000 1.776 107 H HN 0.798 nan 8.280 nan 0.000 0.533 108 D N 2.276 122.565 120.400 -0.186 0.000 2.342 108 D HA 0.154 4.796 4.640 0.003 0.000 0.221 108 D C 1.422 177.677 176.300 -0.074 0.000 1.101 108 D CA 0.529 54.461 54.000 -0.113 0.000 0.837 108 D CB 0.178 40.913 40.800 -0.108 0.000 0.938 108 D HN 0.926 nan 8.370 nan 0.000 0.508 109 G N -0.941 107.889 108.800 0.050 0.000 2.225 109 G HA2 -0.328 3.634 3.960 0.003 0.000 0.254 109 G HA3 -0.328 3.634 3.960 0.003 0.000 0.254 109 G C 0.861 175.808 174.900 0.078 0.000 0.988 109 G CA 0.401 45.581 45.100 0.133 0.000 0.625 109 G HN 0.369 nan 8.290 nan 0.000 0.527 110 V N -0.264 119.583 119.914 -0.113 0.000 2.950 110 V HA 0.322 4.444 4.120 0.003 0.000 0.231 110 V C 0.589 176.572 176.094 -0.185 0.000 1.205 110 V CA 1.403 63.654 62.300 -0.083 0.000 1.239 110 V CB 0.415 32.195 31.823 -0.071 0.000 1.050 110 V HN 0.317 nan 8.190 nan 0.000 0.498 111 D N 0.148 120.305 120.400 -0.405 0.000 2.527 111 D HA 0.404 5.046 4.640 0.003 0.000 0.233 111 D C -0.758 175.169 176.300 -0.621 0.000 1.063 111 D CA -0.461 53.333 54.000 -0.342 0.000 0.880 111 D CB 2.427 43.146 40.800 -0.135 0.000 1.457 111 D HN 0.126 nan 8.370 nan 0.000 0.475 112 E N 0.727 120.821 120.200 -0.177 0.000 2.417 112 E HA 0.063 4.414 4.350 0.003 0.000 0.261 112 E C 0.886 177.491 176.600 0.008 0.000 1.000 112 E CA 0.197 56.619 56.400 0.037 0.000 0.919 112 E CB 0.339 30.125 29.700 0.143 0.000 0.955 112 E HN 0.487 nan 8.360 nan 0.000 0.455 113 I N 1.408 122.002 120.570 0.040 0.000 4.035 113 I HA 0.514 4.686 4.170 0.003 0.000 0.321 113 I C 0.841 177.044 176.117 0.143 0.000 1.289 113 I CA -0.050 61.322 61.300 0.120 0.000 1.236 113 I CB 0.657 38.747 38.000 0.150 0.000 1.076 113 I HN 0.414 nan 8.210 nan 0.000 0.418 114 G N 0.585 109.432 108.800 0.078 0.000 2.411 114 G HA2 0.512 4.474 3.960 0.003 0.000 0.295 114 G HA3 0.512 4.474 3.960 0.003 0.000 0.295 114 G C -1.322 173.605 174.900 0.046 0.000 1.542 114 G CA 0.064 45.195 45.100 0.051 0.000 0.814 114 G HN 0.461 nan 8.290 nan 0.000 0.557 115 S N -0.969 114.760 115.700 0.048 0.000 2.587 115 S HA 0.998 5.470 4.470 0.003 0.000 0.269 115 S C 0.126 174.760 174.600 0.056 0.000 1.154 115 S CA 0.439 58.672 58.200 0.054 0.000 0.824 115 S CB 1.663 64.901 63.200 0.063 0.000 1.118 115 S HN 2.705 nan 8.310 nan 0.000 0.462 116 G N 0.625 109.466 108.800 0.069 0.000 2.591 116 G HA2 0.529 4.490 3.960 0.003 0.000 0.104 116 G HA3 0.529 4.490 3.960 0.003 0.000 0.104 116 G C -0.595 174.368 174.900 0.104 0.000 1.097 116 G CA 0.397 45.542 45.100 0.076 0.000 1.076 116 G HN 1.966 nan 8.290 nan 0.000 0.485 117 T N -2.527 112.099 114.554 0.120 0.000 2.906 117 T HA 0.763 5.115 4.350 0.003 0.000 0.295 117 T C -1.161 173.681 174.700 0.235 0.000 1.075 117 T CA -0.388 61.810 62.100 0.164 0.000 1.005 117 T CB 2.343 71.282 68.868 0.118 0.000 1.136 117 T HN 1.116 nan 8.240 nan 0.000 0.498 118 H N 0.472 119.639 119.070 0.162 0.000 2.954 118 H HA 0.506 5.063 4.556 0.002 0.000 0.361 118 H C -1.596 173.876 175.328 0.240 0.000 1.122 118 H CA -0.547 55.595 56.048 0.157 0.000 1.217 118 H CB 2.133 31.966 29.762 0.117 0.000 1.776 118 H HN 0.682 nan 8.280 nan 0.000 0.533 119 E N 2.890 122.928 120.200 -0.270 0.000 2.227 119 E HA 0.475 4.826 4.350 0.003 0.000 0.268 119 E C -0.719 175.652 176.600 -0.382 0.000 0.907 119 E CA -0.684 55.604 56.400 -0.188 0.000 0.786 119 E CB 2.172 31.834 29.700 -0.062 0.000 1.191 119 E HN 0.443 nan 8.360 nan 0.000 0.411 120 R N 0.803 121.217 120.500 -0.143 0.000 2.744 120 R HA 0.847 5.189 4.340 0.003 0.000 0.279 120 R C -1.307 174.985 176.300 -0.014 0.000 0.977 120 R CA -1.182 54.872 56.100 -0.076 0.000 0.906 120 R CB 2.204 32.526 30.300 0.037 0.000 1.197 120 R HN 0.506 nan 8.270 nan 0.000 0.463 121 A N 1.954 124.761 122.820 -0.022 0.000 2.331 121 A HA 0.502 4.824 4.320 0.003 0.000 0.320 121 A C -0.444 177.126 177.584 -0.024 0.000 1.138 121 A CA -0.641 51.385 52.037 -0.018 0.000 0.790 121 A CB 1.388 20.374 19.000 -0.022 0.000 1.206 121 A HN 0.410 nan 8.150 nan 0.000 0.470 122 V N 3.654 123.566 119.914 -0.004 0.000 2.555 122 V HA 0.316 4.437 4.120 0.003 0.000 0.286 122 V C 0.245 176.334 176.094 -0.007 0.000 1.044 122 V CA 0.456 62.757 62.300 0.002 0.000 1.026 122 V CB 0.309 32.144 31.823 0.020 0.000 0.981 122 V HN 0.725 nan 8.190 nan 0.000 0.480 123 I N 1.454 122.012 120.570 -0.020 0.000 2.785 123 I HA 0.602 4.774 4.170 0.003 0.000 0.302 123 I C -0.561 175.614 176.117 0.098 0.000 1.069 123 I CA -1.086 60.213 61.300 -0.001 0.000 1.045 123 I CB 2.047 39.944 38.000 -0.171 0.000 1.236 123 I HN 0.552 nan 8.210 nan 0.000 0.429 124 H N 4.534 123.623 119.070 0.032 0.000 2.652 124 H HA 0.441 4.999 4.556 0.003 0.000 0.298 124 H C 0.007 175.385 175.328 0.082 0.000 1.076 124 H CA -0.648 55.428 56.048 0.047 0.000 1.360 124 H CB 1.340 31.133 29.762 0.052 0.000 1.421 124 H HN 0.764 nan 8.280 nan 0.000 0.464 125 L N 3.188 124.547 121.223 0.227 0.000 2.027 125 L HA -0.107 4.234 4.340 0.003 0.000 0.206 125 L C 2.339 179.218 176.870 0.016 0.000 1.074 125 L CA 1.210 56.111 54.840 0.102 0.000 0.745 125 L CB -0.121 41.994 42.059 0.094 0.000 0.898 125 L HN 0.662 nan 8.230 nan 0.000 0.433 126 E N 0.083 120.213 120.200 -0.116 0.000 2.085 126 E HA -0.290 4.062 4.350 0.003 0.000 0.194 126 E C 2.153 178.620 176.600 -0.223 0.000 0.994 126 E CA 1.346 57.652 56.400 -0.158 0.000 0.801 126 E CB -0.013 29.602 29.700 -0.142 0.000 0.743 126 E HN 0.346 nan 8.360 nan 0.000 0.453 127 K N 0.279 120.407 120.400 -0.454 0.000 2.025 127 K HA -0.162 4.160 4.320 0.003 0.000 0.207 127 K C 2.097 178.654 176.600 -0.072 0.000 1.049 127 K CA 1.048 57.184 56.287 -0.252 0.000 0.933 127 K CB -0.237 32.085 32.500 -0.296 0.000 0.714 127 K HN 0.017 nan 8.250 nan 0.000 0.438 128 F N 2.364 122.232 119.950 -0.136 0.000 2.102 128 F HA -0.230 4.299 4.527 0.003 0.000 0.298 128 F C 1.813 177.580 175.800 -0.054 0.000 1.105 128 F CA 1.627 59.590 58.000 -0.062 0.000 1.239 128 F CB -0.343 38.639 39.000 -0.030 0.000 0.991 128 F HN 0.129 nan 8.300 nan 0.000 0.474 129 N N 0.925 119.660 118.700 0.058 0.000 2.104 129 N HA -0.200 4.542 4.740 0.003 0.000 0.190 129 N C 1.999 177.427 175.510 -0.136 0.000 1.024 129 N CA 1.620 54.646 53.050 -0.040 0.000 0.853 129 N CB -0.878 37.636 38.487 0.044 0.000 1.008 129 N HN 0.464 nan 8.380 nan 0.000 0.424 130 A N 1.243 123.993 122.820 -0.116 0.000 1.930 130 A HA -0.098 4.224 4.320 0.003 0.000 0.217 130 A C 2.189 179.688 177.584 -0.141 0.000 1.175 130 A CA 1.201 53.173 52.037 -0.108 0.000 0.627 130 A CB -0.302 18.648 19.000 -0.084 0.000 0.815 130 A HN 0.220 nan 8.150 nan 0.000 0.443 131 K N -0.770 119.517 120.400 -0.189 0.000 2.026 131 K HA -0.082 4.240 4.320 0.003 0.000 0.208 131 K C 1.873 178.318 176.600 -0.258 0.000 1.048 131 K CA 1.434 57.597 56.287 -0.207 0.000 0.929 131 K CB -0.400 31.969 32.500 -0.218 0.000 0.713 131 K HN 0.272 nan 8.250 nan 0.000 0.439 132 V N 1.319 120.987 119.914 -0.411 0.000 2.548 132 V HA -0.210 3.912 4.120 0.003 0.000 0.249 132 V C 2.619 178.593 176.094 -0.200 0.000 1.055 132 V CA 2.126 64.200 62.300 -0.377 0.000 1.065 132 V CB -0.334 31.118 31.823 -0.619 0.000 0.681 132 V HN 0.369 nan 8.190 nan 0.000 0.462 133 R N -0.544 119.860 120.500 -0.160 0.000 2.159 133 R HA -0.191 4.151 4.340 0.003 0.000 0.237 133 R C 1.876 178.130 176.300 -0.077 0.000 1.131 133 R CA 2.000 58.044 56.100 -0.094 0.000 0.982 133 R CB -1.181 29.074 30.300 -0.075 0.000 0.868 133 R HN 0.772 nan 8.270 nan 0.000 0.453 134 Q N 0.201 119.948 119.800 -0.088 0.000 2.472 134 Q HA -0.045 4.297 4.340 0.003 0.000 0.208 134 Q C 1.549 177.512 176.000 -0.062 0.000 0.958 134 Q CA 1.331 57.093 55.803 -0.068 0.000 0.932 134 Q CB 0.295 28.992 28.738 -0.068 0.000 1.007 134 Q HN 0.831 nan 8.270 nan 0.000 0.508 135 K N -0.768 119.589 120.400 -0.073 0.000 2.353 135 K HA 0.167 4.488 4.320 0.003 0.000 0.195 135 K C 0.181 176.756 176.600 -0.042 0.000 1.031 135 K CA 0.034 56.288 56.287 -0.054 0.000 1.079 135 K CB 0.359 32.825 32.500 -0.056 0.000 0.857 135 K HN -0.192 nan 8.250 nan 0.000 0.535 136 T N 4.989 119.516 114.554 -0.045 0.000 2.867 136 T HA 0.094 4.446 4.350 0.003 0.000 0.297 136 T C -1.636 173.049 174.700 -0.024 0.000 0.989 136 T CA -0.997 61.083 62.100 -0.032 0.000 1.159 136 T CB 0.515 69.363 68.868 -0.033 0.000 0.928 136 T HN 0.275 nan 8.240 nan 0.000 0.538 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 137 P CB 0.000 31.694 31.700 -0.009 0.000 0.726