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 3pyo_1_S DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 2.516 122.681 120.200 -0.058 0.000 2.390 2 E HA 0.838 5.188 4.350 -0.000 0.000 0.280 2 E C -1.951 174.500 176.600 -0.249 0.000 0.992 2 E CA -1.205 55.135 56.400 -0.101 0.000 0.790 2 E CB 1.928 31.589 29.700 -0.065 0.000 1.248 2 E HN 0.950 nan 8.360 nan 0.000 0.447 3 A N 2.673 125.351 122.820 -0.237 0.000 2.332 3 A HA 0.481 4.801 4.320 -0.000 0.000 0.300 3 A C -0.592 176.882 177.584 -0.182 0.000 1.153 3 A CA -0.827 51.014 52.037 -0.326 0.000 0.764 3 A CB 0.867 19.715 19.000 -0.254 0.000 1.174 3 A HN 0.492 nan 8.150 nan 0.000 0.467 4 K N 0.629 120.937 120.400 -0.153 0.000 2.098 4 K HA 0.776 5.096 4.320 -0.000 0.000 0.244 4 K C -0.217 176.335 176.600 -0.079 0.000 1.014 4 K CA -0.174 56.054 56.287 -0.099 0.000 0.917 4 K CB 1.586 34.047 32.500 -0.066 0.000 1.072 4 K HN 0.953 nan 8.250 nan 0.000 0.477 5 A N 1.630 124.397 122.820 -0.088 0.000 2.530 5 A HA 0.481 4.801 4.320 -0.000 0.000 0.297 5 A C -1.343 176.184 177.584 -0.094 0.000 1.059 5 A CA -0.674 51.318 52.037 -0.075 0.000 0.782 5 A CB 0.629 19.587 19.000 -0.070 0.000 1.301 5 A HN 0.592 nan 8.150 nan 0.000 0.394 6 I N 1.805 122.328 120.570 -0.077 0.000 2.499 6 I HA 0.595 4.765 4.170 -0.000 0.000 0.288 6 I C 0.358 176.435 176.117 -0.066 0.000 1.048 6 I CA -0.660 60.590 61.300 -0.084 0.000 1.062 6 I CB 2.279 40.228 38.000 -0.085 0.000 1.238 6 I HN 0.815 nan 8.210 nan 0.000 0.426 7 A N 7.235 130.030 122.820 -0.043 0.000 2.322 7 A HA 0.593 4.913 4.320 -0.000 0.000 0.327 7 A C -0.123 177.475 177.584 0.022 0.000 1.394 7 A CA -0.547 51.484 52.037 -0.009 0.000 0.921 7 A CB 0.175 19.186 19.000 0.019 0.000 1.153 7 A HN 0.708 nan 8.150 nan 0.000 0.523 8 R N 1.056 121.540 120.500 -0.026 0.000 2.459 8 R HA 0.405 4.745 4.340 -0.000 0.000 0.281 8 R C -0.703 175.785 176.300 0.313 0.000 1.050 8 R CA -0.477 55.636 56.100 0.021 0.000 1.055 8 R CB 0.429 30.557 30.300 -0.287 0.000 1.045 8 R HN 0.790 nan 8.270 nan 0.000 0.495 9 Y N -1.141 119.311 120.300 0.253 0.000 3.477 9 Y HA -0.219 4.331 4.550 0.000 0.000 0.216 9 Y C -0.334 175.580 175.900 0.024 0.000 1.296 9 Y CA -0.603 57.573 58.100 0.127 0.000 1.535 9 Y CB -1.427 37.078 38.460 0.075 0.000 1.482 9 Y HN 0.272 nan 8.280 nan 0.000 0.597 10 V N 1.859 121.832 119.914 0.097 0.000 2.389 10 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 10 V C 1.079 177.057 176.094 -0.194 0.000 1.049 10 V CA -0.618 61.618 62.300 -0.106 0.000 0.932 10 V CB 1.201 32.861 31.823 -0.272 0.000 1.011 10 V HN 0.180 nan 8.190 nan 0.000 0.475 11 R N 5.014 125.421 120.500 -0.154 0.000 2.808 11 R HA 0.337 4.677 4.340 -0.000 0.000 0.248 11 R C -0.589 175.603 176.300 -0.181 0.000 1.539 11 R CA 0.347 56.374 56.100 -0.122 0.000 1.071 11 R CB -0.610 29.666 30.300 -0.040 0.000 1.172 11 R HN 0.737 nan 8.270 nan 0.000 0.579 12 I N -0.318 120.133 120.570 -0.199 0.000 2.800 12 I HA 0.025 4.196 4.170 -0.000 0.000 0.294 12 I C -0.887 175.163 176.117 -0.112 0.000 1.538 12 I CA -0.372 60.830 61.300 -0.164 0.000 1.010 12 I CB 2.312 40.128 38.000 -0.306 0.000 1.381 12 I HN 0.198 nan 8.210 nan 0.000 0.462 13 S N 6.753 122.419 115.700 -0.056 0.000 2.528 13 S HA 0.391 4.861 4.470 -0.000 0.000 0.277 13 S C -1.866 172.713 174.600 -0.034 0.000 1.297 13 S CA -1.052 57.122 58.200 -0.044 0.000 1.052 13 S CB 1.251 64.437 63.200 -0.023 0.000 0.917 13 S HN 0.457 nan 8.310 nan 0.000 0.492 14 P HA -0.148 nan 4.420 nan 0.000 0.213 14 P C 1.458 178.757 177.300 -0.003 0.000 1.176 14 P CA 1.445 64.530 63.100 -0.025 0.000 0.919 14 P CB 0.034 31.713 31.700 -0.034 0.000 0.791 15 R N -0.138 120.359 120.500 -0.004 0.000 2.153 15 R HA -0.225 4.115 4.340 -0.000 0.000 0.252 15 R C 2.222 178.531 176.300 0.016 0.000 1.158 15 R CA 1.924 58.027 56.100 0.006 0.000 0.975 15 R CB -0.543 29.758 30.300 0.002 0.000 0.871 15 R HN 0.300 nan 8.270 nan 0.000 0.450 16 K N -0.051 120.359 120.400 0.017 0.000 2.025 16 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 16 K C 2.155 178.783 176.600 0.047 0.000 1.049 16 K CA 1.694 58.000 56.287 0.032 0.000 0.933 16 K CB -0.126 32.395 32.500 0.035 0.000 0.714 16 K HN 0.195 nan 8.250 nan 0.000 0.438 17 V N -0.878 119.063 119.914 0.045 0.000 2.719 17 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 17 V C 1.894 178.019 176.094 0.051 0.000 1.065 17 V CA 0.842 63.180 62.300 0.063 0.000 1.086 17 V CB -0.497 31.360 31.823 0.056 0.000 0.700 17 V HN 0.156 nan 8.190 nan 0.000 0.467 18 R N -0.092 120.432 120.500 0.040 0.000 2.103 18 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 18 R C 2.227 178.551 176.300 0.040 0.000 1.142 18 R CA 1.921 58.046 56.100 0.041 0.000 0.960 18 R CB -0.765 29.556 30.300 0.035 0.000 0.858 18 R HN 0.404 nan 8.270 nan 0.000 0.439 19 L N 0.199 121.445 121.223 0.038 0.000 2.012 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 19 L C 2.417 179.311 176.870 0.039 0.000 1.073 19 L CA 1.540 56.401 54.840 0.036 0.000 0.748 19 L CB -0.760 41.321 42.059 0.035 0.000 0.891 19 L HN -0.023 nan 8.230 nan 0.000 0.431 20 V N -1.468 118.474 119.914 0.047 0.000 2.261 20 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 20 V C 2.456 178.573 176.094 0.038 0.000 1.047 20 V CA 1.509 63.838 62.300 0.048 0.000 1.015 20 V CB -0.550 31.312 31.823 0.064 0.000 0.642 20 V HN 0.238 nan 8.190 nan 0.000 0.446 21 V N 0.496 120.433 119.914 0.037 0.000 2.282 21 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 21 V C 2.288 178.397 176.094 0.025 0.000 1.057 21 V CA 2.334 64.649 62.300 0.025 0.000 1.032 21 V CB -0.816 31.022 31.823 0.025 0.000 0.645 21 V HN 0.575 nan 8.190 nan 0.000 0.447 22 D N -0.335 120.084 120.400 0.032 0.000 2.221 22 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 22 D C 1.914 178.230 176.300 0.027 0.000 0.982 22 D CA 0.881 54.899 54.000 0.030 0.000 0.857 22 D CB -0.219 40.599 40.800 0.031 0.000 0.934 22 D HN 0.267 nan 8.370 nan 0.000 0.475 23 L N 0.779 122.019 121.223 0.027 0.000 2.017 23 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 23 L C 2.244 179.130 176.870 0.025 0.000 1.073 23 L CA 1.284 56.141 54.840 0.028 0.000 0.745 23 L CB -0.528 41.549 42.059 0.031 0.000 0.894 23 L HN 0.186 nan 8.230 nan 0.000 0.432 24 I N -3.451 117.131 120.570 0.020 0.000 3.860 24 I HA 0.082 4.252 4.170 -0.000 0.000 0.319 24 I C 1.255 177.377 176.117 0.007 0.000 1.279 24 I CA -0.240 61.069 61.300 0.015 0.000 1.220 24 I CB -0.301 37.703 38.000 0.006 0.000 1.027 24 I HN 0.003 nan 8.210 nan 0.000 0.428 25 R N 2.826 123.330 120.500 0.007 0.000 2.473 25 R HA 0.152 4.492 4.340 -0.000 0.000 0.315 25 R C 0.941 177.244 176.300 0.005 0.000 0.972 25 R CA 1.227 57.326 56.100 -0.002 0.000 1.047 25 R CB -0.101 30.207 30.300 0.013 0.000 0.932 25 R HN 0.627 nan 8.270 nan 0.000 0.411 26 G N 3.107 111.895 108.800 -0.021 0.000 2.182 26 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 26 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 26 G C -0.519 174.444 174.900 0.105 0.000 1.042 26 G CA 0.329 45.444 45.100 0.025 0.000 0.775 26 G HN 0.521 nan 8.290 nan 0.000 0.501 27 K N 0.210 120.657 120.400 0.079 0.000 2.221 27 K HA 0.731 5.051 4.320 -0.000 0.000 0.243 27 K C 0.739 177.426 176.600 0.145 0.000 0.968 27 K CA -0.026 56.322 56.287 0.101 0.000 0.846 27 K CB 1.449 33.984 32.500 0.058 0.000 1.141 27 K HN 0.350 nan 8.250 nan 0.000 0.434 28 S N 1.517 117.295 115.700 0.130 0.000 2.563 28 S HA -0.044 4.426 4.470 -0.000 0.000 0.284 28 S C 1.265 175.923 174.600 0.096 0.000 1.331 28 S CA -0.289 57.987 58.200 0.126 0.000 1.047 28 S CB 0.170 63.416 63.200 0.077 0.000 0.859 28 S HN 0.566 nan 8.310 nan 0.000 0.514 29 L N 4.087 125.368 121.223 0.097 0.000 1.989 29 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 29 L C 2.518 179.412 176.870 0.040 0.000 1.071 29 L CA 2.540 57.415 54.840 0.059 0.000 0.749 29 L CB -0.980 41.111 42.059 0.053 0.000 0.890 29 L HN 0.986 nan 8.230 nan 0.000 0.431 30 E N -0.732 119.493 120.200 0.041 0.000 2.110 30 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 30 E C 2.092 178.714 176.600 0.036 0.000 0.988 30 E CA 1.371 57.790 56.400 0.032 0.000 0.804 30 E CB -0.097 29.622 29.700 0.031 0.000 0.745 30 E HN 0.698 nan 8.360 nan 0.000 0.458 31 E N -0.008 120.217 120.200 0.042 0.000 2.038 31 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 31 E C 1.955 178.580 176.600 0.040 0.000 1.000 31 E CA 1.197 57.623 56.400 0.043 0.000 0.803 31 E CB -0.162 29.566 29.700 0.047 0.000 0.750 31 E HN 0.310 nan 8.360 nan 0.000 0.448 32 A N 1.286 124.128 122.820 0.036 0.000 1.865 32 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 32 A C 2.149 179.742 177.584 0.015 0.000 1.191 32 A CA 1.878 53.930 52.037 0.024 0.000 0.623 32 A CB -0.668 18.342 19.000 0.016 0.000 0.826 32 A HN 0.230 nan 8.150 nan 0.000 0.444 33 R N -0.282 120.223 120.500 0.010 0.000 2.134 33 R HA -0.229 4.111 4.340 -0.000 0.000 0.248 33 R C 2.079 178.376 176.300 -0.004 0.000 1.143 33 R CA 2.076 58.173 56.100 -0.006 0.000 0.957 33 R CB -0.616 29.681 30.300 -0.004 0.000 0.867 33 R HN 0.749 nan 8.270 nan 0.000 0.441 34 N N 0.104 118.820 118.700 0.027 0.000 2.106 34 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 34 N C 1.877 177.437 175.510 0.083 0.000 1.029 34 N CA 1.031 54.119 53.050 0.064 0.000 0.848 34 N CB -0.100 38.447 38.487 0.098 0.000 1.007 34 N HN 0.131 nan 8.380 nan 0.000 0.423 35 I N 1.347 121.957 120.570 0.066 0.000 2.091 35 I HA -0.298 3.872 4.170 -0.000 0.000 0.239 35 I C 2.012 178.156 176.117 0.045 0.000 1.061 35 I CA 1.077 62.417 61.300 0.066 0.000 1.317 35 I CB -0.414 37.614 38.000 0.046 0.000 1.031 35 I HN 0.221 nan 8.210 nan 0.000 0.401 36 L N 0.439 121.669 121.223 0.012 0.000 2.127 36 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 36 L C 2.650 179.490 176.870 -0.049 0.000 1.089 36 L CA 1.713 56.547 54.840 -0.010 0.000 0.757 36 L CB -1.337 40.706 42.059 -0.025 0.000 0.899 36 L HN 0.345 nan 8.230 nan 0.000 0.434 37 R N 0.043 120.485 120.500 -0.097 0.000 2.082 37 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 37 R C 1.834 177.932 176.300 -0.338 0.000 1.136 37 R CA 1.902 57.835 56.100 -0.278 0.000 0.935 37 R CB -0.376 29.669 30.300 -0.425 0.000 0.842 37 R HN 0.234 nan 8.270 nan 0.000 0.430 38 Y N -0.576 119.730 120.300 0.010 0.000 2.458 38 Y HA 0.265 4.815 4.550 -0.000 0.000 0.256 38 Y C 0.261 176.167 175.900 0.011 0.000 1.159 38 Y CA 0.169 58.275 58.100 0.009 0.000 1.261 38 Y CB 0.293 38.758 38.460 0.008 0.000 1.119 38 Y HN -0.003 nan 8.280 nan 0.000 0.524 39 T N 1.421 116.042 114.554 0.111 0.000 2.834 39 T HA 0.005 4.355 4.350 -0.000 0.000 0.298 39 T C 0.068 174.804 174.700 0.060 0.000 0.966 39 T CA -0.347 61.800 62.100 0.079 0.000 1.141 39 T CB -0.061 68.842 68.868 0.057 0.000 0.905 39 T HN 0.195 nan 8.240 nan 0.000 0.535 40 N N 4.866 123.601 118.700 0.058 0.000 2.663 40 N HA 0.244 4.984 4.740 -0.000 0.000 0.250 40 N C -0.997 174.536 175.510 0.039 0.000 1.129 40 N CA -0.087 52.990 53.050 0.045 0.000 0.995 40 N CB -0.143 38.370 38.487 0.044 0.000 1.324 40 N HN 0.449 nan 8.380 nan 0.000 0.512 41 K N 1.369 121.792 120.400 0.037 0.000 2.598 41 K HA 0.104 4.424 4.320 -0.000 0.000 0.271 41 K C 0.386 177.015 176.600 0.049 0.000 0.947 41 K CA -0.556 55.759 56.287 0.046 0.000 0.854 41 K CB 1.346 33.880 32.500 0.057 0.000 1.401 41 K HN 0.336 nan 8.250 nan 0.000 0.415 42 R N 0.818 121.357 120.500 0.064 0.000 2.092 42 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 42 R C 1.593 177.988 176.300 0.159 0.000 1.119 42 R CA 2.280 58.426 56.100 0.077 0.000 0.970 42 R CB -0.415 29.956 30.300 0.118 0.000 0.864 42 R HN 0.819 nan 8.270 nan 0.000 0.440 43 G N 0.025 108.949 108.800 0.207 0.000 2.462 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 43 G C 1.446 176.477 174.900 0.219 0.000 1.121 43 G CA 0.782 46.056 45.100 0.289 0.000 0.758 43 G HN 0.489 nan 8.290 nan 0.000 0.559 44 A N 0.642 123.532 122.820 0.116 0.000 1.849 44 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 44 A C 2.149 179.753 177.584 0.033 0.000 1.202 44 A CA 1.871 53.946 52.037 0.063 0.000 0.629 44 A CB -1.054 17.968 19.000 0.037 0.000 0.834 44 A HN 0.551 nan 8.150 nan 0.000 0.447 45 Y N -0.190 120.013 120.300 -0.161 0.000 2.096 45 Y HA -0.344 4.206 4.550 0.000 0.000 0.278 45 Y C 1.941 177.681 175.900 -0.266 0.000 1.192 45 Y CA 2.439 60.369 58.100 -0.284 0.000 1.143 45 Y CB -0.567 37.601 38.460 -0.487 0.000 0.963 45 Y HN 0.278 nan 8.280 nan 0.000 0.505 46 F N -1.097 118.879 119.950 0.044 0.000 2.113 46 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 46 F C 2.453 178.190 175.800 -0.104 0.000 1.103 46 F CA 1.511 59.477 58.000 -0.056 0.000 1.248 46 F CB -1.268 37.775 39.000 0.071 0.000 0.999 46 F HN -0.119 nan 8.300 nan 0.000 0.475 47 V N 0.095 120.087 119.914 0.132 0.000 2.343 47 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 47 V C 2.597 178.672 176.094 -0.032 0.000 1.051 47 V CA 1.675 64.000 62.300 0.042 0.000 1.036 47 V CB -1.381 30.468 31.823 0.043 0.000 0.654 47 V HN 0.358 nan 8.190 nan 0.000 0.451 48 A N 0.110 122.889 122.820 -0.069 0.000 1.865 48 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 48 A C 2.338 179.838 177.584 -0.138 0.000 1.191 48 A CA 2.425 54.401 52.037 -0.102 0.000 0.623 48 A CB -0.563 18.363 19.000 -0.123 0.000 0.826 48 A HN 0.542 nan 8.150 nan 0.000 0.444 49 K N -0.492 119.773 120.400 -0.226 0.000 2.063 49 K HA -0.117 4.202 4.320 -0.000 0.000 0.208 49 K C 1.865 178.391 176.600 -0.122 0.000 1.048 49 K CA 1.687 57.835 56.287 -0.232 0.000 0.928 49 K CB -0.317 31.951 32.500 -0.387 0.000 0.713 49 K HN 0.272 nan 8.250 nan 0.000 0.442 50 V N 1.446 121.310 119.914 -0.082 0.000 2.453 50 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 50 V C 2.018 178.074 176.094 -0.064 0.000 1.048 50 V CA 1.282 63.547 62.300 -0.059 0.000 1.049 50 V CB -0.309 31.489 31.823 -0.041 0.000 0.672 50 V HN 0.465 nan 8.190 nan 0.000 0.457 51 L N 0.409 121.592 121.223 -0.065 0.000 2.042 51 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 51 L C 2.461 179.299 176.870 -0.054 0.000 1.076 51 L CA 2.913 57.717 54.840 -0.060 0.000 0.749 51 L CB -1.081 40.947 42.059 -0.053 0.000 0.893 51 L HN 0.499 nan 8.230 nan 0.000 0.432 52 E N -0.073 120.090 120.200 -0.061 0.000 2.051 52 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 52 E C 2.425 179.000 176.600 -0.042 0.000 0.991 52 E CA 1.746 58.115 56.400 -0.052 0.000 0.799 52 E CB -0.217 29.443 29.700 -0.067 0.000 0.748 52 E HN 0.529 nan 8.360 nan 0.000 0.449 53 S N -0.683 114.990 115.700 -0.046 0.000 2.402 53 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 53 S C 2.056 176.640 174.600 -0.027 0.000 1.021 53 S CA 1.150 59.330 58.200 -0.033 0.000 0.974 53 S CB -0.391 62.788 63.200 -0.036 0.000 0.800 53 S HN 0.375 nan 8.310 nan 0.000 0.484 54 A N 1.271 124.067 122.820 -0.039 0.000 1.978 54 A HA 0.131 4.451 4.320 -0.000 0.000 0.220 54 A C 2.447 180.015 177.584 -0.026 0.000 1.170 54 A CA 1.909 53.921 52.037 -0.042 0.000 0.636 54 A CB -1.320 17.642 19.000 -0.063 0.000 0.810 54 A HN 0.819 nan 8.150 nan 0.000 0.448 55 A N -0.217 122.592 122.820 -0.018 0.000 1.854 55 A HA 0.240 4.560 4.320 -0.000 0.000 0.214 55 A C 2.545 180.135 177.584 0.010 0.000 1.192 55 A CA 1.900 53.935 52.037 -0.003 0.000 0.611 55 A CB -1.164 17.834 19.000 -0.004 0.000 0.832 55 A HN 1.095 nan 8.150 nan 0.000 0.442 56 A N 0.605 123.428 122.820 0.005 0.000 1.892 56 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 56 A C 1.884 179.488 177.584 0.033 0.000 1.188 56 A CA 2.011 54.055 52.037 0.012 0.000 0.631 56 A CB -1.094 17.907 19.000 0.001 0.000 0.822 56 A HN 0.747 nan 8.150 nan 0.000 0.447 57 N N -0.077 118.648 118.700 0.042 0.000 2.166 57 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 57 N C 1.944 177.565 175.510 0.185 0.000 1.019 57 N CA 0.891 54.001 53.050 0.100 0.000 0.856 57 N CB -0.259 38.281 38.487 0.087 0.000 0.993 57 N HN 0.530 nan 8.380 nan 0.000 0.426 58 A N 0.773 123.649 122.820 0.094 0.000 1.902 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 58 A C 2.378 180.032 177.584 0.116 0.000 1.181 58 A CA 1.254 53.344 52.037 0.087 0.000 0.623 58 A CB -0.612 18.404 19.000 0.027 0.000 0.818 58 A HN 0.093 nan 8.150 nan 0.000 0.443 59 V N 0.383 120.340 119.914 0.073 0.000 2.283 59 V HA -0.128 3.992 4.120 -0.000 0.000 0.239 59 V C 1.650 177.768 176.094 0.039 0.000 1.035 59 V CA 1.885 64.215 62.300 0.050 0.000 1.018 59 V CB -0.878 30.962 31.823 0.028 0.000 0.658 59 V HN 0.518 nan 8.190 nan 0.000 0.459 60 N N 0.876 119.593 118.700 0.029 0.000 2.575 60 N HA -0.024 4.716 4.740 -0.000 0.000 0.192 60 N C 0.584 176.079 175.510 -0.025 0.000 1.200 60 N CA 0.647 53.699 53.050 0.003 0.000 0.897 60 N CB -0.217 38.270 38.487 0.000 0.000 0.990 60 N HN 0.620 nan 8.380 nan 0.000 0.449 61 N N -2.371 116.309 118.700 -0.034 0.000 1.938 61 N HA 0.117 4.857 4.740 -0.000 0.000 0.225 61 N C -0.451 174.777 175.510 -0.470 0.000 1.400 61 N CA -0.056 52.867 53.050 -0.211 0.000 0.772 61 N CB 0.555 38.912 38.487 -0.217 0.000 1.124 61 N HN 0.151 nan 8.380 nan 0.000 0.513 62 H N -0.362 118.708 119.070 -0.001 0.000 3.124 62 H HA 0.106 4.662 4.556 -0.000 0.000 0.250 62 H C -0.537 174.793 175.328 0.003 0.000 1.184 62 H CA -0.120 55.929 56.048 0.002 0.000 1.013 62 H CB 0.220 29.985 29.762 0.004 0.000 1.891 62 H HN 0.217 nan 8.280 nan 0.000 0.687 63 D N -0.829 119.612 120.400 0.067 0.000 3.059 63 D HA -0.297 4.343 4.640 -0.000 0.000 0.222 63 D C -0.205 176.124 176.300 0.049 0.000 1.185 63 D CA 1.040 55.065 54.000 0.042 0.000 0.904 63 D CB -1.547 39.269 40.800 0.027 0.000 1.122 63 D HN 0.359 nan 8.370 nan 0.000 0.410 64 M N -0.106 119.536 119.600 0.071 0.000 2.198 64 M HA 0.336 4.816 4.480 -0.000 0.000 0.315 64 M C 0.326 176.647 176.300 0.036 0.000 1.134 64 M CA -0.201 55.131 55.300 0.054 0.000 1.171 64 M CB 0.807 33.443 32.600 0.061 0.000 1.413 64 M HN 0.037 nan 8.290 nan 0.000 0.467 65 L N 1.239 122.478 121.223 0.026 0.000 2.287 65 L HA 0.234 4.574 4.340 -0.000 0.000 0.287 65 L C 1.222 178.104 176.870 0.021 0.000 1.022 65 L CA -0.294 54.556 54.840 0.017 0.000 0.814 65 L CB 1.291 43.353 42.059 0.004 0.000 1.217 65 L HN 0.838 nan 8.230 nan 0.000 0.420 66 E N 1.890 122.102 120.200 0.020 0.000 2.147 66 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 66 E C 0.610 177.224 176.600 0.023 0.000 1.005 66 E CA 1.758 58.171 56.400 0.022 0.000 0.810 66 E CB 0.346 30.055 29.700 0.016 0.000 0.736 66 E HN 0.674 nan 8.360 nan 0.000 0.460 67 D N -0.484 119.926 120.400 0.015 0.000 2.363 67 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 67 D C 1.269 177.577 176.300 0.013 0.000 1.020 67 D CA 0.703 54.711 54.000 0.013 0.000 0.892 67 D CB 0.051 40.854 40.800 0.005 0.000 0.900 67 D HN 0.444 nan 8.370 nan 0.000 0.531 68 R N -0.275 120.235 120.500 0.016 0.000 2.549 68 R HA 0.160 4.500 4.340 -0.000 0.000 0.361 68 R C -0.035 176.285 176.300 0.033 0.000 0.969 68 R CA -0.357 55.746 56.100 0.005 0.000 1.158 68 R CB -0.172 30.110 30.300 -0.029 0.000 1.456 68 R HN -0.075 nan 8.270 nan 0.000 0.540 69 L N -0.418 120.851 121.223 0.076 0.000 2.352 69 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 69 L C -0.055 176.969 176.870 0.256 0.000 1.034 69 L CA -1.581 53.358 54.840 0.164 0.000 0.806 69 L CB 0.130 42.261 42.059 0.120 0.000 1.244 69 L HN 0.183 nan 8.230 nan 0.000 0.447 70 Y N -1.960 118.346 120.300 0.010 0.000 2.974 70 Y HA 0.850 5.400 4.550 -0.000 0.000 0.310 70 Y C -0.942 174.958 175.900 0.001 0.000 1.526 70 Y CA -1.684 56.422 58.100 0.009 0.000 1.087 70 Y CB 1.422 39.893 38.460 0.019 0.000 1.404 70 Y HN 0.209 nan 8.280 nan 0.000 0.491 71 V N 2.790 122.521 119.914 -0.305 0.000 2.247 71 V HA 0.139 4.259 4.120 -0.000 0.000 0.262 71 V C 0.946 176.647 176.094 -0.656 0.000 1.096 71 V CA -0.318 61.752 62.300 -0.382 0.000 0.895 71 V CB 0.159 31.886 31.823 -0.160 0.000 1.141 71 V HN 0.788 nan 8.190 nan 0.000 0.478 72 K N 4.141 124.026 120.400 -0.858 0.000 2.089 72 K HA -0.047 4.273 4.320 -0.000 0.000 0.210 72 K C 0.588 177.026 176.600 -0.270 0.000 1.048 72 K CA 1.921 57.822 56.287 -0.643 0.000 0.926 72 K CB 0.081 32.376 32.500 -0.342 0.000 0.714 72 K HN 0.788 nan 8.250 nan 0.000 0.448 73 A N -2.109 120.598 122.820 -0.187 0.000 2.567 73 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 73 A C -1.662 175.889 177.584 -0.055 0.000 1.048 73 A CA -0.536 51.465 52.037 -0.059 0.000 0.661 73 A CB 0.700 19.716 19.000 0.026 0.000 1.288 73 A HN 0.534 nan 8.150 nan 0.000 0.424 74 A N -0.315 122.511 122.820 0.010 0.000 2.597 74 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 74 A C -1.325 176.283 177.584 0.040 0.000 1.057 74 A CA 0.108 52.079 52.037 -0.109 0.000 0.674 74 A CB 0.877 19.806 19.000 -0.118 0.000 1.278 74 A HN 2.496 nan 8.150 nan 0.000 0.416 75 Y N -2.297 117.999 120.300 -0.007 0.000 2.661 75 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 75 Y C -1.352 174.557 175.900 0.015 0.000 1.186 75 Y CA -1.096 57.005 58.100 0.003 0.000 1.137 75 Y CB 0.596 39.056 38.460 0.001 0.000 1.354 75 Y HN 1.269 nan 8.280 nan 0.000 0.469 76 V N 2.355 122.394 119.914 0.208 0.000 2.630 76 V HA 0.634 4.754 4.120 -0.000 0.000 0.305 76 V C -1.192 175.026 176.094 0.207 0.000 1.046 76 V CA -0.184 62.208 62.300 0.153 0.000 0.934 76 V CB 1.700 33.566 31.823 0.071 0.000 1.003 76 V HN 0.911 nan 8.190 nan 0.000 0.451 77 D N 3.085 123.598 120.400 0.188 0.000 2.457 77 D HA 0.329 4.969 4.640 -0.000 0.000 0.240 77 D C -0.957 175.322 176.300 -0.034 0.000 1.041 77 D CA -0.314 53.761 54.000 0.125 0.000 0.861 77 D CB 2.352 43.286 40.800 0.222 0.000 1.394 77 D HN 0.764 nan 8.370 nan 0.000 0.473 78 E N 0.628 120.776 120.200 -0.087 0.000 2.223 78 E HA 0.477 4.827 4.350 -0.000 0.000 0.282 78 E C -0.061 176.345 176.600 -0.324 0.000 1.046 78 E CA -0.507 55.786 56.400 -0.178 0.000 0.857 78 E CB 0.800 30.437 29.700 -0.106 0.000 1.055 78 E HN 0.490 nan 8.360 nan 0.000 0.409 79 G N 4.357 112.842 108.800 -0.525 0.000 2.568 79 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 79 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 79 G C -2.438 172.278 174.900 -0.307 0.000 1.347 79 G CA -1.273 43.478 45.100 -0.582 0.000 1.039 79 G HN 0.445 nan 8.290 nan 0.000 0.523 80 P HA 0.327 nan 4.420 nan 0.000 0.267 80 P C -0.450 176.736 177.300 -0.190 0.000 1.201 80 P CA 0.133 63.112 63.100 -0.201 0.000 0.775 80 P CB 0.786 32.350 31.700 -0.226 0.000 0.854 81 A N 2.533 125.275 122.820 -0.130 0.000 2.324 81 A HA 0.560 4.880 4.320 -0.000 0.000 0.330 81 A C -0.978 176.554 177.584 -0.086 0.000 1.165 81 A CA -0.523 51.451 52.037 -0.105 0.000 0.813 81 A CB 0.270 19.222 19.000 -0.080 0.000 1.197 81 A HN 0.390 nan 8.150 nan 0.000 0.484 82 L N 2.723 123.901 121.223 -0.075 0.000 2.268 82 L HA 0.273 4.613 4.340 -0.000 0.000 0.289 82 L C 0.399 177.244 176.870 -0.041 0.000 1.064 82 L CA 0.486 55.293 54.840 -0.055 0.000 0.824 82 L CB 0.325 42.355 42.059 -0.048 0.000 1.202 82 L HN 0.596 nan 8.230 nan 0.000 0.433 83 K N 4.632 125.011 120.400 -0.035 0.000 2.249 83 K HA 0.570 4.890 4.320 -0.000 0.000 0.280 83 K C -0.277 176.310 176.600 -0.020 0.000 1.033 83 K CA -0.669 55.602 56.287 -0.027 0.000 0.946 83 K CB 1.117 33.602 32.500 -0.025 0.000 1.005 83 K HN 0.349 nan 8.250 nan 0.000 0.469 84 R N 1.265 121.755 120.500 -0.017 0.000 2.673 84 R HA 0.243 4.583 4.340 -0.000 0.000 0.281 84 R C -0.234 176.059 176.300 -0.011 0.000 0.991 84 R CA -0.836 55.257 56.100 -0.013 0.000 0.896 84 R CB 1.555 31.848 30.300 -0.012 0.000 1.201 84 R HN 0.577 nan 8.270 nan 0.000 0.457 85 V N 0.124 120.033 119.914 -0.008 0.000 3.441 85 V HA 0.531 4.651 4.120 -0.000 0.000 0.300 85 V C -0.178 175.912 176.094 -0.006 0.000 1.091 85 V CA -0.537 61.759 62.300 -0.007 0.000 1.099 85 V CB 0.689 32.508 31.823 -0.006 0.000 1.138 85 V HN 0.613 nan 8.190 nan 0.000 0.471 86 L N 1.738 122.958 121.223 -0.005 0.000 2.753 86 L HA 0.616 4.956 4.340 -0.000 0.000 0.259 86 L C -2.938 173.930 176.870 -0.004 0.000 0.958 86 L CA -1.438 53.399 54.840 -0.005 0.000 0.955 86 L CB 1.369 43.425 42.059 -0.005 0.000 1.317 86 L HN 0.595 nan 8.230 nan 0.000 0.436 87 P HA 0.329 nan 4.420 nan 0.000 0.263 87 P C -0.956 176.342 177.300 -0.003 0.000 1.195 87 P CA 0.138 63.236 63.100 -0.003 0.000 0.762 87 P CB 0.532 32.231 31.700 -0.002 0.000 0.799 88 R N 2.795 123.293 120.500 -0.003 0.000 2.803 88 R HA 0.735 5.075 4.340 -0.000 0.000 0.276 88 R C -0.591 175.708 176.300 -0.002 0.000 0.978 88 R CA -1.021 55.077 56.100 -0.003 0.000 0.939 88 R CB 1.187 31.485 30.300 -0.003 0.000 1.179 88 R HN 0.468 nan 8.270 nan 0.000 0.472 89 A N 2.081 124.900 122.820 -0.002 0.000 2.555 89 A HA 0.162 4.482 4.320 -0.000 0.000 0.233 89 A C -0.032 177.551 177.584 -0.002 0.000 1.060 89 A CA 0.616 52.652 52.037 -0.002 0.000 0.759 89 A CB -0.049 18.950 19.000 -0.001 0.000 0.995 89 A HN 0.899 nan 8.150 nan 0.000 0.506 90 R N 0.360 120.859 120.500 -0.002 0.000 3.951 90 R HA -0.264 4.076 4.340 -0.000 0.000 0.352 90 R C 1.190 177.489 176.300 -0.002 0.000 1.178 90 R CA 1.188 57.288 56.100 -0.002 0.000 0.949 90 R CB -2.082 28.217 30.300 -0.002 0.000 1.452 90 R HN 2.490 nan 8.270 nan 0.000 0.540 91 G N 0.101 108.900 108.800 -0.002 0.000 2.279 91 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.223 91 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.223 91 G C 0.140 175.039 174.900 -0.002 0.000 1.015 91 G CA 0.122 45.221 45.100 -0.002 0.000 0.621 91 G HN 0.350 nan 8.290 nan 0.000 0.506 92 R N 1.080 121.579 120.500 -0.002 0.000 2.583 92 R HA 0.431 4.771 4.340 -0.000 0.000 0.274 92 R C 0.318 176.616 176.300 -0.003 0.000 0.998 92 R CA 0.786 56.884 56.100 -0.003 0.000 1.081 92 R CB 0.387 30.685 30.300 -0.003 0.000 0.940 92 R HN 0.828 nan 8.270 nan 0.000 0.413 93 A N 3.321 126.138 122.820 -0.004 0.000 2.330 93 A HA 0.350 4.670 4.320 -0.000 0.000 0.313 93 A C -1.131 176.450 177.584 -0.005 0.000 1.124 93 A CA -0.982 51.052 52.037 -0.004 0.000 0.774 93 A CB 1.039 20.037 19.000 -0.004 0.000 1.198 93 A HN 0.616 nan 8.150 nan 0.000 0.465 94 D N 1.938 122.335 120.400 -0.005 0.000 2.248 94 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 94 D C 0.072 176.368 176.300 -0.008 0.000 1.027 94 D CA 0.000 53.996 54.000 -0.006 0.000 0.853 94 D CB 1.813 42.609 40.800 -0.006 0.000 1.243 94 D HN 0.611 nan 8.370 nan 0.000 0.462 95 I N -0.746 119.818 120.570 -0.009 0.000 2.312 95 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 95 I C -0.408 175.701 176.117 -0.013 0.000 1.031 95 I CA -0.772 60.522 61.300 -0.011 0.000 1.293 95 I CB 0.724 38.716 38.000 -0.012 0.000 1.403 95 I HN 0.109 nan 8.210 nan 0.000 0.484 96 I N 6.442 127.004 120.570 -0.013 0.000 2.396 96 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 96 I C -0.125 175.980 176.117 -0.019 0.000 0.999 96 I CA -0.153 61.139 61.300 -0.014 0.000 1.310 96 I CB 0.925 38.918 38.000 -0.012 0.000 1.404 96 I HN 0.583 nan 8.210 nan 0.000 0.496 97 K N 7.243 127.630 120.400 -0.022 0.000 2.347 97 K HA 0.301 4.621 4.320 -0.000 0.000 0.262 97 K C -0.733 175.847 176.600 -0.032 0.000 1.052 97 K CA -0.557 55.712 56.287 -0.030 0.000 0.946 97 K CB 0.744 33.225 32.500 -0.033 0.000 1.220 97 K HN 0.442 nan 8.250 nan 0.000 0.450 98 K N 4.363 124.742 120.400 -0.035 0.000 2.220 98 K HA 0.138 4.458 4.320 -0.000 0.000 0.283 98 K C 0.133 176.699 176.600 -0.057 0.000 1.098 98 K CA -0.098 56.166 56.287 -0.038 0.000 0.928 98 K CB 0.641 33.122 32.500 -0.032 0.000 1.214 98 K HN 0.298 nan 8.250 nan 0.000 0.442 99 R N 0.609 121.072 120.500 -0.062 0.000 2.652 99 R HA 0.244 4.584 4.340 -0.000 0.000 0.271 99 R C 0.508 176.745 176.300 -0.106 0.000 1.129 99 R CA -0.142 55.907 56.100 -0.085 0.000 1.200 99 R CB 0.782 31.036 30.300 -0.077 0.000 1.146 99 R HN 0.329 nan 8.270 nan 0.000 0.581 100 T N -0.823 113.646 114.554 -0.140 0.000 2.865 100 T HA 0.457 4.807 4.350 -0.000 0.000 0.294 100 T C -1.118 173.475 174.700 -0.178 0.000 1.119 100 T CA -0.486 61.519 62.100 -0.158 0.000 1.007 100 T CB 1.640 70.395 68.868 -0.189 0.000 1.225 100 T HN 0.487 nan 8.240 nan 0.000 0.515 101 S N 0.330 115.945 115.700 -0.141 0.000 2.599 101 S HA 0.519 4.989 4.470 -0.000 0.000 0.287 101 S C -1.391 173.241 174.600 0.052 0.000 1.105 101 S CA -0.683 57.454 58.200 -0.106 0.000 0.899 101 S CB 1.133 64.283 63.200 -0.083 0.000 1.100 101 S HN 0.757 nan 8.310 nan 0.000 0.482 102 H N 0.916 119.997 119.070 0.017 0.000 2.530 102 H HA 0.340 4.896 4.556 0.000 0.000 0.246 102 H C -0.941 174.395 175.328 0.012 0.000 1.346 102 H CA -0.666 55.408 56.048 0.042 0.000 1.424 102 H CB 0.165 29.977 29.762 0.083 0.000 1.445 102 H HN 0.289 nan 8.280 nan 0.000 0.511 103 I N 2.406 123.027 120.570 0.086 0.000 2.587 103 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 103 I C 0.646 176.703 176.117 -0.100 0.000 1.134 103 I CA 0.764 62.059 61.300 -0.008 0.000 1.410 103 I CB 0.661 38.658 38.000 -0.004 0.000 1.392 103 I HN 0.399 nan 8.210 nan 0.000 0.545 104 T N 5.892 120.281 114.554 -0.275 0.000 2.841 104 T HA 0.725 5.075 4.350 -0.000 0.000 0.283 104 T C -0.535 173.889 174.700 -0.460 0.000 1.000 104 T CA -0.571 61.257 62.100 -0.455 0.000 0.977 104 T CB 1.630 69.955 68.868 -0.905 0.000 0.979 104 T HN 0.226 nan 8.240 nan 0.000 0.446 105 V N 4.457 124.192 119.914 -0.299 0.000 2.686 105 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 105 V C -0.504 175.480 176.094 -0.183 0.000 1.065 105 V CA -1.059 61.108 62.300 -0.222 0.000 0.894 105 V CB 1.737 33.474 31.823 -0.143 0.000 1.004 105 V HN 0.915 nan 8.190 nan 0.000 0.424 106 I N 2.301 122.771 120.570 -0.166 0.000 2.499 106 I HA 0.715 4.885 4.170 -0.000 0.000 0.288 106 I C -1.368 174.653 176.117 -0.160 0.000 1.048 106 I CA -0.680 60.537 61.300 -0.139 0.000 1.062 106 I CB 1.736 39.674 38.000 -0.104 0.000 1.238 106 I HN 0.305 nan 8.210 nan 0.000 0.426 107 L N 5.154 126.294 121.223 -0.138 0.000 2.472 107 L HA 0.981 5.321 4.340 -0.000 0.000 0.256 107 L C 0.704 177.513 176.870 -0.103 0.000 1.111 107 L CA -0.327 54.434 54.840 -0.132 0.000 0.800 107 L CB 1.302 43.326 42.059 -0.059 0.000 1.286 107 L HN 0.940 nan 8.230 nan 0.000 0.479 108 G N -1.031 107.779 108.800 0.017 0.000 2.667 108 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 108 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 108 G C -1.434 173.676 174.900 0.350 0.000 1.467 108 G CA -0.633 44.574 45.100 0.178 0.000 0.852 108 G HN 0.287 nan 8.290 nan 0.000 0.521 109 E N 0.887 121.207 120.200 0.199 0.000 2.384 109 E HA 0.099 4.449 4.350 -0.000 0.000 0.266 109 E C 0.699 177.326 176.600 0.046 0.000 1.012 109 E CA -0.261 56.204 56.400 0.108 0.000 0.901 109 E CB 2.157 31.889 29.700 0.053 0.000 0.967 109 E HN 0.482 nan 8.360 nan 0.000 0.435 110 K N 3.143 123.496 120.400 -0.077 0.000 1.993 110 K HA -0.110 4.210 4.320 -0.000 0.000 0.222 110 K C 1.304 177.883 176.600 -0.035 0.000 1.021 110 K CA 1.542 57.699 56.287 -0.216 0.000 1.023 110 K CB -0.084 32.373 32.500 -0.073 0.000 0.799 110 K HN 0.759 nan 8.250 nan 0.000 0.444 111 H N -3.337 115.654 119.070 -0.132 0.000 4.229 111 H HA 0.655 5.211 4.556 -0.000 0.000 0.422 111 H C 0.020 175.318 175.328 -0.049 0.000 1.416 111 H CA -0.426 55.572 56.048 -0.082 0.000 0.985 111 H CB 0.377 30.088 29.762 -0.085 0.000 1.019 111 H HN 0.438 nan 8.280 nan 0.000 0.780 112 G N 0.000 108.687 108.800 -0.189 0.000 5.446 112 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 112 G CA 0.000 44.985 45.100 -0.191 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925