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 2v48_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.279 177.300 -0.034 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 3 I N 1.657 122.209 120.570 -0.029 0.000 2.365 3 I HA 0.624 4.794 4.170 -0.000 0.000 0.291 3 I C -0.226 175.882 176.117 -0.015 0.000 1.004 3 I CA -0.579 60.708 61.300 -0.021 0.000 1.311 3 I CB 1.638 39.626 38.000 -0.020 0.000 1.401 3 I HN 0.197 nan 8.210 nan 0.000 0.491 4 T N 2.343 116.891 114.554 -0.010 0.000 2.771 4 T HA 0.329 4.678 4.350 -0.000 0.000 0.291 4 T C 0.771 175.469 174.700 -0.004 0.000 0.954 4 T CA -0.868 61.228 62.100 -0.007 0.000 1.045 4 T CB 1.559 70.424 68.868 -0.005 0.000 0.917 4 T HN 0.699 nan 8.240 nan 0.000 0.484 5 K N 1.927 122.324 120.400 -0.004 0.000 2.089 5 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 5 K C 1.900 178.501 176.600 0.002 0.000 1.048 5 K CA 1.967 58.253 56.287 -0.002 0.000 0.926 5 K CB -0.131 32.367 32.500 -0.003 0.000 0.714 5 K HN 0.639 nan 8.250 nan 0.000 0.448 6 E N 1.019 121.220 120.200 0.001 0.000 2.031 6 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 6 E C 1.975 178.579 176.600 0.006 0.000 0.994 6 E CA 1.298 57.700 56.400 0.003 0.000 0.800 6 E CB -0.173 29.527 29.700 0.001 0.000 0.752 6 E HN 0.359 nan 8.360 nan 0.000 0.447 7 E N 0.954 121.158 120.200 0.006 0.000 2.058 7 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 7 E C 2.053 178.665 176.600 0.020 0.000 0.997 7 E CA 1.334 57.741 56.400 0.012 0.000 0.801 7 E CB -0.000 29.705 29.700 0.008 0.000 0.746 7 E HN 0.121 nan 8.360 nan 0.000 0.450 8 K N -0.085 120.324 120.400 0.014 0.000 2.044 8 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 8 K C 2.378 178.995 176.600 0.028 0.000 1.049 8 K CA 1.738 58.035 56.287 0.017 0.000 0.927 8 K CB 0.045 32.548 32.500 0.004 0.000 0.713 8 K HN 0.088 nan 8.250 nan 0.000 0.443 9 Q N 0.906 120.718 119.800 0.020 0.000 2.020 9 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 9 Q C 2.001 178.019 176.000 0.029 0.000 0.982 9 Q CA 1.902 57.718 55.803 0.021 0.000 0.838 9 Q CB -0.394 28.350 28.738 0.010 0.000 0.899 9 Q HN 0.313 nan 8.270 nan 0.000 0.423 10 K N 0.693 121.107 120.400 0.022 0.000 2.097 10 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 10 K C 1.874 178.496 176.600 0.036 0.000 1.052 10 K CA 2.151 58.448 56.287 0.016 0.000 0.932 10 K CB -0.905 31.602 32.500 0.012 0.000 0.716 10 K HN 0.021 nan 8.250 nan 0.000 0.455 11 V N 1.126 121.091 119.914 0.084 0.000 2.223 11 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 11 V C 2.450 178.717 176.094 0.289 0.000 1.045 11 V CA 2.240 64.662 62.300 0.203 0.000 1.000 11 V CB -0.451 31.493 31.823 0.201 0.000 0.635 11 V HN 0.403 nan 8.190 nan 0.000 0.445 12 I N -0.080 120.602 120.570 0.186 0.000 2.087 12 I HA -0.387 3.783 4.170 -0.000 0.000 0.240 12 I C 2.236 178.423 176.117 0.116 0.000 1.054 12 I CA 1.850 63.243 61.300 0.155 0.000 1.311 12 I CB -0.594 37.438 38.000 0.052 0.000 1.024 12 I HN 0.403 nan 8.210 nan 0.000 0.402 13 Q N 0.193 120.019 119.800 0.044 0.000 2.476 13 Q HA -0.164 4.176 4.340 -0.000 0.000 0.215 13 Q C 1.078 177.050 176.000 -0.048 0.000 0.966 13 Q CA 0.464 56.262 55.803 -0.009 0.000 0.976 13 Q CB -0.060 28.671 28.738 -0.013 0.000 0.988 13 Q HN 0.416 nan 8.270 nan 0.000 0.526 14 E N -1.385 118.776 120.200 -0.065 0.000 2.571 14 E HA 0.103 4.453 4.350 -0.000 0.000 0.222 14 E C 0.252 176.568 176.600 -0.473 0.000 0.904 14 E CA 0.163 56.398 56.400 -0.275 0.000 1.157 14 E CB 0.428 29.900 29.700 -0.379 0.000 1.158 14 E HN 0.219 nan 8.360 nan 0.000 0.540 15 F N 0.411 120.330 119.950 -0.053 0.000 2.514 15 F HA 0.511 5.038 4.527 -0.000 0.000 0.281 15 F C 1.393 177.148 175.800 -0.075 0.000 1.060 15 F CA 0.202 58.172 58.000 -0.051 0.000 1.397 15 F CB -0.572 38.404 39.000 -0.040 0.000 1.129 15 F HN -0.028 nan 8.300 nan 0.000 0.620 16 A N 1.253 124.107 122.820 0.058 0.000 2.677 16 A HA -0.088 4.232 4.320 -0.000 0.000 0.238 16 A C 1.298 178.813 177.584 -0.115 0.000 1.157 16 A CA 0.286 52.248 52.037 -0.124 0.000 0.879 16 A CB 0.172 18.986 19.000 -0.310 0.000 1.054 16 A HN 0.362 nan 8.150 nan 0.000 0.521 17 R N -0.555 119.836 120.500 -0.182 0.000 2.362 17 R HA 0.270 4.610 4.340 -0.000 0.000 0.227 17 R C -0.848 175.556 176.300 0.174 0.000 0.905 17 R CA 0.500 56.626 56.100 0.045 0.000 1.067 17 R CB -0.572 29.850 30.300 0.202 0.000 1.078 17 R HN 0.821 nan 8.270 nan 0.000 0.516 18 F N -2.688 117.280 119.950 0.030 0.000 2.740 18 F HA 0.411 4.938 4.527 -0.000 0.000 0.312 18 F C -3.197 172.616 175.800 0.022 0.000 1.121 18 F CA -2.942 55.071 58.000 0.021 0.000 0.977 18 F CB 0.154 39.167 39.000 0.020 0.000 1.265 18 F HN -0.275 nan 8.300 nan 0.000 0.443 19 P HA 0.359 nan 4.420 nan 0.000 0.261 19 P C 0.645 178.004 177.300 0.099 0.000 1.165 19 P CA 2.231 65.373 63.100 0.069 0.000 0.759 19 P CB 0.455 32.220 31.700 0.107 0.000 0.772 20 G N 3.300 112.078 108.800 -0.038 0.000 2.964 20 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.229 20 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.229 20 G C -0.357 174.426 174.900 -0.196 0.000 1.395 20 G CA 0.144 45.243 45.100 -0.001 0.000 1.060 20 G HN 0.739 nan 8.290 nan 0.000 0.568 21 D N 0.739 120.995 120.400 -0.240 0.000 3.091 21 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 21 D C 1.352 177.565 176.300 -0.144 0.000 1.214 21 D CA 2.198 55.998 54.000 -0.334 0.000 0.870 21 D CB -1.160 39.034 40.800 -1.010 0.000 0.874 21 D HN 1.508 nan 8.370 nan 0.000 0.393 22 T N 0.120 114.657 114.554 -0.029 0.000 3.194 22 T HA 0.429 4.779 4.350 -0.000 0.000 0.251 22 T C 1.144 175.836 174.700 -0.014 0.000 1.132 22 T CA 0.458 62.547 62.100 -0.019 0.000 1.028 22 T CB 0.745 69.616 68.868 0.005 0.000 0.976 22 T HN 0.430 nan 8.240 nan 0.000 0.535 23 G N 0.556 109.350 108.800 -0.010 0.000 3.392 23 G HA2 0.541 4.501 3.960 -0.000 0.000 0.185 23 G HA3 0.541 4.501 3.960 -0.000 0.000 0.185 23 G C -0.315 174.582 174.900 -0.005 0.000 1.206 23 G CA -0.051 45.048 45.100 -0.002 0.000 0.776 23 G HN 0.923 nan 8.290 nan 0.000 0.697 24 S N -2.692 113.023 115.700 0.025 0.000 3.235 24 S HA -0.149 4.321 4.470 -0.000 0.000 0.853 24 S C 1.272 175.893 174.600 0.035 0.000 1.080 24 S CA 1.040 59.267 58.200 0.045 0.000 1.163 24 S CB -1.234 61.986 63.200 0.032 0.000 0.812 24 S HN 1.300 nan 8.310 nan 0.000 0.260 25 T N 4.760 119.360 114.554 0.078 0.000 2.555 25 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 25 T C 1.699 176.426 174.700 0.044 0.000 1.083 25 T CA 1.725 63.878 62.100 0.090 0.000 1.179 25 T CB -0.725 68.260 68.868 0.195 0.000 0.863 25 T HN 0.766 nan 8.240 nan 0.000 0.412 26 E N 0.797 121.035 120.200 0.064 0.000 2.081 26 E HA -0.205 4.145 4.350 -0.000 0.000 0.235 26 E C 2.411 178.961 176.600 -0.083 0.000 1.043 26 E CA 1.544 57.971 56.400 0.044 0.000 0.924 26 E CB -1.255 28.513 29.700 0.113 0.000 0.821 26 E HN 0.323 nan 8.360 nan 0.000 0.517 27 V N 1.922 121.804 119.914 -0.054 0.000 2.278 27 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 27 V C 2.633 178.611 176.094 -0.193 0.000 1.062 27 V CA 2.405 64.618 62.300 -0.145 0.000 1.038 27 V CB -0.754 31.051 31.823 -0.031 0.000 0.646 27 V HN 0.314 nan 8.190 nan 0.000 0.447 28 Q N -0.521 119.216 119.800 -0.105 0.000 1.927 28 Q HA -0.223 4.117 4.340 -0.000 0.000 0.210 28 Q C 2.333 178.259 176.000 -0.124 0.000 1.001 28 Q CA 2.531 58.279 55.803 -0.092 0.000 0.862 28 Q CB -0.641 28.064 28.738 -0.054 0.000 0.934 28 Q HN 0.531 nan 8.270 nan 0.000 0.420 29 V N 1.264 121.119 119.914 -0.099 0.000 2.225 29 V HA -0.407 3.713 4.120 -0.000 0.000 0.252 29 V C 2.344 178.327 176.094 -0.185 0.000 1.055 29 V CA 2.252 64.495 62.300 -0.095 0.000 1.032 29 V CB -1.431 30.367 31.823 -0.042 0.000 0.655 29 V HN 0.604 nan 8.190 nan 0.000 0.458 30 A N -0.379 122.241 122.820 -0.334 0.000 1.883 30 A HA -0.346 3.974 4.320 -0.000 0.000 0.222 30 A C 2.180 179.510 177.584 -0.422 0.000 1.339 30 A CA 2.893 54.571 52.037 -0.599 0.000 0.692 30 A CB -1.028 17.015 19.000 -1.595 0.000 0.845 30 A HN 0.492 nan 8.150 nan 0.000 0.467 31 L N -0.259 120.734 121.223 -0.383 0.000 1.951 31 L HA -0.229 4.111 4.340 -0.000 0.000 0.222 31 L C 2.491 179.281 176.870 -0.133 0.000 1.078 31 L CA 2.419 57.137 54.840 -0.204 0.000 0.778 31 L CB -0.564 41.410 42.059 -0.142 0.000 0.893 31 L HN 0.511 nan 8.230 nan 0.000 0.436 32 L N -1.339 119.815 121.223 -0.115 0.000 2.270 32 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 32 L C 2.232 179.060 176.870 -0.071 0.000 1.107 32 L CA 1.623 56.416 54.840 -0.078 0.000 0.772 32 L CB -1.270 40.749 42.059 -0.066 0.000 0.902 32 L HN 0.409 nan 8.230 nan 0.000 0.439 33 T N -0.078 114.421 114.554 -0.092 0.000 2.770 33 T HA -0.104 4.246 4.350 -0.000 0.000 0.258 33 T C 1.712 176.381 174.700 -0.052 0.000 1.039 33 T CA 0.845 62.904 62.100 -0.068 0.000 1.143 33 T CB -0.188 68.633 68.868 -0.078 0.000 0.866 33 T HN 0.121 nan 8.240 nan 0.000 0.428 34 L N 1.270 122.456 121.223 -0.062 0.000 2.549 34 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 34 L C 2.096 178.948 176.870 -0.030 0.000 1.162 34 L CA 1.339 56.160 54.840 -0.032 0.000 0.834 34 L CB -0.572 41.476 42.059 -0.018 0.000 0.947 34 L HN 0.034 nan 8.230 nan 0.000 0.452 35 R N -1.223 119.253 120.500 -0.041 0.000 2.246 35 R HA 0.101 4.441 4.340 -0.000 0.000 0.199 35 R C 1.823 178.104 176.300 -0.030 0.000 0.984 35 R CA 0.598 56.677 56.100 -0.035 0.000 1.015 35 R CB 0.118 30.393 30.300 -0.040 0.000 0.930 35 R HN 0.426 nan 8.270 nan 0.000 0.475 36 I N 0.347 120.899 120.570 -0.030 0.000 2.490 36 I HA -0.199 3.971 4.170 -0.000 0.000 0.234 36 I C 1.486 177.593 176.117 -0.016 0.000 1.066 36 I CA 0.849 62.133 61.300 -0.026 0.000 1.405 36 I CB -0.531 37.452 38.000 -0.030 0.000 1.191 36 I HN 0.178 nan 8.210 nan 0.000 0.433 37 N N 0.808 119.501 118.700 -0.012 0.000 2.225 37 N HA -0.316 4.424 4.740 -0.000 0.000 0.198 37 N C 1.925 177.437 175.510 0.004 0.000 0.959 37 N CA 1.564 54.612 53.050 -0.003 0.000 0.915 37 N CB -0.336 38.151 38.487 -0.000 0.000 1.072 37 N HN 0.264 nan 8.380 nan 0.000 0.620 38 R N 0.896 121.396 120.500 0.000 0.000 2.148 38 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 38 R C 2.249 178.567 176.300 0.029 0.000 1.120 38 R CA 1.043 57.145 56.100 0.003 0.000 0.902 38 R CB -1.377 28.914 30.300 -0.016 0.000 0.839 38 R HN 0.308 nan 8.270 nan 0.000 0.431 39 L N 1.233 122.469 121.223 0.022 0.000 2.089 39 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 39 L C 2.421 179.340 176.870 0.081 0.000 1.079 39 L CA 2.015 56.896 54.840 0.069 0.000 0.758 39 L CB -1.102 40.972 42.059 0.025 0.000 0.891 39 L HN 0.259 nan 8.230 nan 0.000 0.433 40 S N -0.557 115.156 115.700 0.023 0.000 2.351 40 S HA -0.254 4.216 4.470 -0.000 0.000 0.220 40 S C 1.869 176.478 174.600 0.016 0.000 1.035 40 S CA 1.762 59.963 58.200 0.001 0.000 1.031 40 S CB -0.144 63.052 63.200 -0.008 0.000 0.928 40 S HN 0.517 nan 8.310 nan 0.000 0.433 41 E N 0.083 120.299 120.200 0.026 0.000 2.153 41 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 41 E C 1.740 178.357 176.600 0.028 0.000 0.988 41 E CA 1.586 58.000 56.400 0.024 0.000 0.811 41 E CB -0.483 29.231 29.700 0.023 0.000 0.746 41 E HN 0.774 nan 8.360 nan 0.000 0.466 42 H N 0.292 119.332 119.070 -0.049 0.000 2.253 42 H HA -0.096 4.459 4.556 -0.000 0.000 0.296 42 H C 1.850 177.135 175.328 -0.072 0.000 1.067 42 H CA 2.324 58.316 56.048 -0.095 0.000 1.245 42 H CB -0.674 29.029 29.762 -0.099 0.000 1.364 42 H HN 0.195 nan 8.280 nan 0.000 0.494 43 L N 0.187 121.174 121.223 -0.392 0.000 2.261 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 43 L C 2.502 179.302 176.870 -0.117 0.000 1.114 43 L CA 1.541 56.188 54.840 -0.322 0.000 0.777 43 L CB -0.489 41.538 42.059 -0.053 0.000 0.910 43 L HN 0.359 nan 8.230 nan 0.000 0.440 44 K N -0.117 120.245 120.400 -0.065 0.000 2.574 44 K HA -0.076 4.244 4.320 -0.000 0.000 0.193 44 K C 1.305 177.904 176.600 -0.000 0.000 1.035 44 K CA 0.483 56.764 56.287 -0.009 0.000 0.982 44 K CB 0.287 32.789 32.500 0.003 0.000 0.795 44 K HN 0.183 nan 8.250 nan 0.000 0.491 45 V N -0.807 119.094 119.914 -0.022 0.000 3.219 45 V HA 0.063 4.182 4.120 -0.000 0.000 0.240 45 V C -0.154 176.104 176.094 0.273 0.000 1.222 45 V CA 0.115 62.469 62.300 0.090 0.000 1.181 45 V CB 0.281 32.136 31.823 0.055 0.000 0.941 45 V HN 0.187 nan 8.190 nan 0.000 0.471 46 H N 1.966 120.911 119.070 -0.209 0.000 2.486 46 H HA 0.355 4.911 4.556 -0.000 0.000 0.239 46 H C 1.147 176.383 175.328 -0.153 0.000 1.480 46 H CA -0.990 54.944 56.048 -0.191 0.000 1.324 46 H CB 0.437 30.041 29.762 -0.264 0.000 1.486 46 H HN 0.217 nan 8.280 nan 0.000 0.544 47 K N 0.733 121.140 120.400 0.011 0.000 2.097 47 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 47 K C 1.313 177.891 176.600 -0.037 0.000 1.049 47 K CA 0.692 56.997 56.287 0.029 0.000 0.933 47 K CB 0.234 32.760 32.500 0.044 0.000 0.717 47 K HN 0.137 nan 8.250 nan 0.000 0.442 48 K N 1.532 121.857 120.400 -0.125 0.000 2.281 48 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 48 K C 0.343 176.600 176.600 -0.571 0.000 1.046 48 K CA 0.823 56.928 56.287 -0.304 0.000 0.938 48 K CB -0.574 31.814 32.500 -0.187 0.000 0.737 48 K HN 0.275 nan 8.250 nan 0.000 0.458 49 D N 0.917 121.156 120.400 -0.269 0.000 2.517 49 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 49 D C 0.894 177.160 176.300 -0.058 0.000 1.158 49 D CA -0.002 53.925 54.000 -0.122 0.000 0.992 49 D CB 0.120 40.982 40.800 0.103 0.000 1.058 49 D HN 0.096 nan 8.370 nan 0.000 0.516 50 H N 2.273 121.436 119.070 0.155 0.000 2.363 50 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 50 H C 1.194 176.587 175.328 0.108 0.000 1.074 50 H CA 1.114 57.204 56.048 0.070 0.000 1.354 50 H CB -0.367 29.355 29.762 -0.067 0.000 1.397 50 H HN 0.548 nan 8.280 nan 0.000 0.516 51 H N 1.305 120.481 119.070 0.176 0.000 2.255 51 H HA -0.160 4.396 4.556 -0.000 0.000 0.290 51 H C 2.542 177.957 175.328 0.145 0.000 1.087 51 H CA 2.063 58.194 56.048 0.137 0.000 1.213 51 H CB -0.533 29.284 29.762 0.092 0.000 1.349 51 H HN 0.184 nan 8.280 nan 0.000 0.487 52 S N -0.063 115.804 115.700 0.279 0.000 2.381 52 S HA -0.348 4.122 4.470 -0.000 0.000 0.230 52 S C 2.014 176.721 174.600 0.179 0.000 1.052 52 S CA 1.689 60.010 58.200 0.200 0.000 1.068 52 S CB -0.611 62.725 63.200 0.226 0.000 0.918 52 S HN 0.555 nan 8.310 nan 0.000 0.448 53 H N 2.103 121.242 119.070 0.116 0.000 2.265 53 H HA -0.166 4.389 4.556 -0.000 0.000 0.293 53 H C 2.459 177.822 175.328 0.058 0.000 1.089 53 H CA 2.393 58.490 56.048 0.082 0.000 1.244 53 H CB -0.427 29.386 29.762 0.085 0.000 1.355 53 H HN 0.383 nan 8.280 nan 0.000 0.485 54 R N 0.186 120.845 120.500 0.267 0.000 2.133 54 R HA -0.133 4.207 4.340 -0.000 0.000 0.247 54 R C 2.592 178.944 176.300 0.087 0.000 1.151 54 R CA 1.726 57.922 56.100 0.159 0.000 0.971 54 R CB -0.661 29.694 30.300 0.091 0.000 0.866 54 R HN 0.425 nan 8.270 nan 0.000 0.447 55 G N 1.192 110.041 108.800 0.081 0.000 2.421 55 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 55 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 55 G C 1.391 176.296 174.900 0.008 0.000 1.171 55 G CA 0.737 45.864 45.100 0.045 0.000 0.775 55 G HN 0.356 nan 8.290 nan 0.000 0.543 56 L N 0.355 121.565 121.223 -0.023 0.000 1.971 56 L HA -0.110 4.229 4.340 -0.000 0.000 0.215 56 L C 2.884 179.708 176.870 -0.078 0.000 1.072 56 L CA 1.463 56.254 54.840 -0.082 0.000 0.758 56 L CB -0.332 41.612 42.059 -0.191 0.000 0.889 56 L HN 0.247 nan 8.230 nan 0.000 0.433 57 L N -0.965 120.212 121.223 -0.078 0.000 2.011 57 L HA -0.379 3.961 4.340 -0.000 0.000 0.225 57 L C 2.685 179.550 176.870 -0.009 0.000 1.084 57 L CA 2.421 57.248 54.840 -0.021 0.000 0.791 57 L CB -0.781 41.310 42.059 0.054 0.000 0.898 57 L HN 0.415 nan 8.230 nan 0.000 0.440 58 M N -1.079 118.522 119.600 0.002 0.000 2.073 58 M HA -0.292 4.188 4.480 -0.000 0.000 0.258 58 M C 2.430 178.724 176.300 -0.011 0.000 1.070 58 M CA 1.960 57.260 55.300 0.000 0.000 1.103 58 M CB -0.630 31.974 32.600 0.006 0.000 1.321 58 M HN 0.271 nan 8.290 nan 0.000 0.405 59 M N 0.025 119.614 119.600 -0.018 0.000 2.144 59 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 59 M C 2.153 178.439 176.300 -0.024 0.000 1.067 59 M CA 1.379 56.665 55.300 -0.024 0.000 1.095 59 M CB -0.959 31.623 32.600 -0.030 0.000 1.365 59 M HN 0.201 nan 8.290 nan 0.000 0.406 60 V N 0.201 120.100 119.914 -0.025 0.000 2.231 60 V HA -0.100 4.020 4.120 -0.000 0.000 0.240 60 V C 2.685 178.774 176.094 -0.008 0.000 1.039 60 V CA 2.104 64.393 62.300 -0.019 0.000 0.998 60 V CB -2.005 29.806 31.823 -0.021 0.000 0.639 60 V HN 0.571 nan 8.190 nan 0.000 0.451 61 G N -0.566 108.231 108.800 -0.005 0.000 2.606 61 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.223 61 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.223 61 G C 1.546 176.444 174.900 -0.004 0.000 1.106 61 G CA 1.703 46.803 45.100 -0.001 0.000 0.745 61 G HN 0.553 nan 8.290 nan 0.000 0.597 62 Q N 0.117 119.911 119.800 -0.010 0.000 1.994 62 Q HA 0.074 4.414 4.340 -0.000 0.000 0.198 62 Q C 2.586 178.580 176.000 -0.011 0.000 0.976 62 Q CA 1.450 57.245 55.803 -0.015 0.000 0.828 62 Q CB -0.447 28.278 28.738 -0.021 0.000 0.894 62 Q HN 0.442 nan 8.270 nan 0.000 0.432 63 R N -0.024 120.470 120.500 -0.011 0.000 2.140 63 R HA -0.275 4.065 4.340 -0.000 0.000 0.250 63 R C 2.405 178.714 176.300 0.015 0.000 1.150 63 R CA 2.089 58.187 56.100 -0.004 0.000 0.966 63 R CB -0.266 30.030 30.300 -0.006 0.000 0.869 63 R HN 0.266 nan 8.270 nan 0.000 0.445 64 R N 0.081 120.590 120.500 0.014 0.000 2.126 64 R HA -0.204 4.136 4.340 -0.000 0.000 0.224 64 R C 2.028 178.339 176.300 0.019 0.000 1.128 64 R CA 1.918 58.031 56.100 0.021 0.000 0.895 64 R CB -0.279 30.030 30.300 0.015 0.000 0.817 64 R HN 0.023 nan 8.270 nan 0.000 0.435 65 R N 0.112 120.618 120.500 0.010 0.000 2.301 65 R HA -0.257 4.083 4.340 -0.000 0.000 0.250 65 R C 2.165 178.487 176.300 0.037 0.000 1.102 65 R CA 2.380 58.486 56.100 0.011 0.000 0.933 65 R CB -1.406 28.889 30.300 -0.009 0.000 0.955 65 R HN 0.307 nan 8.270 nan 0.000 0.439 66 L N -0.202 121.043 121.223 0.036 0.000 1.961 66 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 66 L C 2.413 179.358 176.870 0.126 0.000 1.072 66 L CA 1.731 56.627 54.840 0.094 0.000 0.749 66 L CB -0.827 41.266 42.059 0.057 0.000 0.889 66 L HN 0.169 nan 8.230 nan 0.000 0.432 67 L N -0.646 120.623 121.223 0.076 0.000 2.030 67 L HA -0.372 3.968 4.340 -0.000 0.000 0.222 67 L C 2.888 179.634 176.870 -0.208 0.000 1.082 67 L CA 1.925 56.785 54.840 0.033 0.000 0.785 67 L CB -0.614 41.522 42.059 0.128 0.000 0.895 67 L HN 0.382 nan 8.230 nan 0.000 0.439 68 R N -0.539 119.881 120.500 -0.134 0.000 2.080 68 R HA -0.277 4.063 4.340 -0.000 0.000 0.236 68 R C 2.515 178.729 176.300 -0.143 0.000 1.137 68 R CA 2.268 58.262 56.100 -0.177 0.000 0.943 68 R CB -0.760 29.501 30.300 -0.066 0.000 0.846 68 R HN 0.364 nan 8.270 nan 0.000 0.431 69 Y N 1.134 121.362 120.300 -0.121 0.000 2.241 69 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 69 Y C 1.917 177.762 175.900 -0.090 0.000 1.166 69 Y CA 1.821 59.872 58.100 -0.083 0.000 1.203 69 Y CB -0.271 38.160 38.460 -0.048 0.000 0.977 69 Y HN 0.228 nan 8.280 nan 0.000 0.529 70 L N 0.581 121.679 121.223 -0.209 0.000 2.068 70 L HA -0.121 4.219 4.340 -0.000 0.000 0.204 70 L C 2.656 179.342 176.870 -0.305 0.000 1.076 70 L CA 2.206 56.903 54.840 -0.239 0.000 0.753 70 L CB -1.181 40.889 42.059 0.019 0.000 0.910 70 L HN 0.438 nan 8.230 nan 0.000 0.439 71 Q N -0.476 119.002 119.800 -0.535 0.000 2.061 71 Q HA -0.305 4.034 4.340 -0.000 0.000 0.204 71 Q C 2.444 178.284 176.000 -0.266 0.000 0.984 71 Q CA 2.140 57.633 55.803 -0.516 0.000 0.846 71 Q CB -0.213 28.062 28.738 -0.771 0.000 0.902 71 Q HN 0.479 nan 8.270 nan 0.000 0.421 72 R N -0.099 120.238 120.500 -0.271 0.000 2.080 72 R HA -0.169 4.170 4.340 -0.000 0.000 0.236 72 R C 2.082 178.252 176.300 -0.217 0.000 1.137 72 R CA 1.657 57.638 56.100 -0.199 0.000 0.943 72 R CB -0.027 30.172 30.300 -0.168 0.000 0.846 72 R HN 0.279 nan 8.270 nan 0.000 0.431 73 E N 0.689 120.679 120.200 -0.351 0.000 1.984 73 E HA -0.152 4.198 4.350 -0.000 0.000 0.203 73 E C -0.056 176.441 176.600 -0.172 0.000 0.998 73 E CA 1.269 57.470 56.400 -0.332 0.000 0.865 73 E CB -0.418 28.944 29.700 -0.563 0.000 0.806 73 E HN 0.232 nan 8.360 nan 0.000 0.504 74 D N 0.470 120.790 120.400 -0.134 0.000 2.462 74 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 74 D C -1.892 174.416 176.300 0.014 0.000 1.117 74 D CA -1.901 52.074 54.000 -0.042 0.000 0.900 74 D CB 1.205 41.997 40.800 -0.014 0.000 1.039 74 D HN -0.133 nan 8.370 nan 0.000 0.516 75 P HA -0.197 nan 4.420 nan 0.000 0.219 75 P C 1.104 178.489 177.300 0.141 0.000 1.146 75 P CA 0.759 63.926 63.100 0.111 0.000 0.808 75 P CB 0.655 32.395 31.700 0.066 0.000 0.779 76 E N 1.914 122.159 120.200 0.075 0.000 2.012 76 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 76 E C 2.285 178.920 176.600 0.058 0.000 1.007 76 E CA 1.871 58.304 56.400 0.054 0.000 0.816 76 E CB -0.729 28.992 29.700 0.034 0.000 0.762 76 E HN 0.274 nan 8.360 nan 0.000 0.451 77 R N -0.677 119.864 120.500 0.068 0.000 2.235 77 R HA -0.109 4.231 4.340 -0.000 0.000 0.213 77 R C 2.309 178.663 176.300 0.090 0.000 1.059 77 R CA 1.221 57.361 56.100 0.067 0.000 0.997 77 R CB -0.746 29.596 30.300 0.071 0.000 0.884 77 R HN 0.297 nan 8.270 nan 0.000 0.462 78 Y N 2.391 122.695 120.300 0.008 0.000 2.130 78 Y HA 0.001 4.551 4.550 0.000 0.000 0.287 78 Y C 2.021 177.930 175.900 0.014 0.000 1.124 78 Y CA 1.077 59.183 58.100 0.009 0.000 1.118 78 Y CB -0.162 38.294 38.460 -0.007 0.000 0.994 78 Y HN -0.161 nan 8.280 nan 0.000 0.497 79 R N 0.409 120.790 120.500 -0.198 0.000 2.226 79 R HA -0.221 4.119 4.340 -0.000 0.000 0.246 79 R C 2.126 178.300 176.300 -0.210 0.000 1.161 79 R CA 0.960 56.904 56.100 -0.259 0.000 0.997 79 R CB -0.519 29.746 30.300 -0.058 0.000 0.870 79 R HN 0.519 nan 8.270 nan 0.000 0.465 80 A N 1.105 123.849 122.820 -0.128 0.000 1.908 80 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 80 A C 1.910 179.449 177.584 -0.075 0.000 1.378 80 A CA 0.328 52.322 52.037 -0.070 0.000 0.613 80 A CB -0.881 18.110 19.000 -0.013 0.000 1.053 80 A HN 0.185 nan 8.150 nan 0.000 0.484 81 L N 0.212 121.420 121.223 -0.024 0.000 2.056 81 L HA -0.277 4.062 4.340 -0.000 0.000 0.237 81 L C 2.145 178.998 176.870 -0.029 0.000 1.106 81 L CA 2.709 57.566 54.840 0.028 0.000 0.829 81 L CB -0.747 41.356 42.059 0.073 0.000 0.924 81 L HN 0.498 nan 8.230 nan 0.000 0.447 82 I N 0.074 120.553 120.570 -0.151 0.000 2.143 82 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 82 I C 2.164 178.214 176.117 -0.112 0.000 1.068 82 I CA 2.212 63.412 61.300 -0.167 0.000 1.326 82 I CB -0.819 36.937 38.000 -0.407 0.000 1.028 82 I HN 0.696 nan 8.210 nan 0.000 0.412 83 E N 0.320 120.440 120.200 -0.133 0.000 2.321 83 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 83 E C 1.457 178.038 176.600 -0.032 0.000 1.125 83 E CA 0.034 56.387 56.400 -0.078 0.000 1.005 83 E CB 0.150 29.798 29.700 -0.087 0.000 1.140 83 E HN 0.487 nan 8.360 nan 0.000 0.457 84 K N -0.829 119.569 120.400 -0.003 0.000 2.380 84 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 84 K C 1.418 178.052 176.600 0.056 0.000 1.201 84 K CA 0.024 56.332 56.287 0.035 0.000 0.916 84 K CB 0.445 32.996 32.500 0.085 0.000 1.187 84 K HN 0.141 nan 8.250 nan 0.000 0.498 85 L N 1.100 122.359 121.223 0.059 0.000 2.591 85 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 85 L C 0.456 177.339 176.870 0.022 0.000 1.133 85 L CA 0.021 54.893 54.840 0.053 0.000 0.880 85 L CB -0.244 41.839 42.059 0.039 0.000 1.033 85 L HN 0.289 nan 8.230 nan 0.000 0.450 86 G N 2.120 110.925 108.800 0.007 0.000 2.296 86 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 86 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 86 G C -0.259 174.641 174.900 0.000 0.000 0.887 86 G CA 0.168 45.267 45.100 -0.002 0.000 1.318 86 G HN 0.323 nan 8.290 nan 0.000 0.403 87 I N 0.742 121.309 120.570 -0.006 0.000 3.067 87 I HA 0.713 4.883 4.170 -0.000 0.000 0.312 87 I C 0.762 176.885 176.117 0.010 0.000 1.073 87 I CA -1.396 59.907 61.300 0.005 0.000 1.016 87 I CB 1.765 39.773 38.000 0.014 0.000 1.227 87 I HN 0.552 nan 8.210 nan 0.000 0.456 88 R N 0.968 121.482 120.500 0.024 0.000 1.082 88 R HA -0.087 4.253 4.340 -0.000 0.000 0.424 88 R C -0.606 175.706 176.300 0.020 0.000 1.359 88 R CA 0.484 56.603 56.100 0.031 0.000 1.252 88 R CB -1.002 29.325 30.300 0.045 0.000 3.555 88 R HN 1.032 nan 8.270 nan 0.000 0.502 89 G N 0.000 108.813 108.800 0.021 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.016 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925