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 1nu1_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.102 45.100 0.004 0.000 0.000 2 R N -1.240 119.261 120.500 0.002 0.000 4.763 2 R HA 0.058 4.398 4.340 0.000 0.000 0.099 2 R C -0.465 175.826 176.300 -0.015 0.000 0.866 2 R CA -0.291 55.796 56.100 -0.022 0.000 0.851 2 R CB -0.585 29.680 30.300 -0.059 0.000 1.879 2 R HN 1.289 nan 8.270 nan 0.000 0.402 3 Q N 0.763 120.569 119.800 0.009 0.000 3.120 3 Q HA -0.106 4.234 4.340 0.000 0.000 0.056 3 Q C -1.552 174.451 176.000 0.004 0.000 1.648 3 Q CA 0.463 56.299 55.803 0.055 0.000 0.302 3 Q CB -0.392 28.408 28.738 0.104 0.000 0.588 3 Q HN 0.263 nan 8.270 nan 0.000 0.322 4 F N 1.122 121.047 119.950 -0.042 0.000 2.418 4 F HA 0.426 4.953 4.527 0.000 0.000 0.341 4 F C 1.661 177.381 175.800 -0.132 0.000 1.120 4 F CA 1.691 59.656 58.000 -0.059 0.000 1.232 4 F CB 1.443 40.411 39.000 -0.054 0.000 1.175 4 F HN 0.745 nan 8.300 nan 0.000 0.569 5 G N 1.432 110.265 108.800 0.055 0.000 2.213 5 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 5 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 5 G C 0.248 175.056 174.900 -0.155 0.000 0.992 5 G CA 0.005 45.046 45.100 -0.099 0.000 0.632 5 G HN 0.833 nan 8.290 nan 0.000 0.511 6 H N -0.432 118.642 119.070 0.006 0.000 2.777 6 H HA 0.467 5.023 4.556 0.000 0.000 0.244 6 H C 1.884 177.179 175.328 -0.054 0.000 1.185 6 H CA -0.473 55.562 56.048 -0.020 0.000 0.945 6 H CB 0.414 30.168 29.762 -0.014 0.000 1.994 6 H HN 0.297 nan 8.280 nan 0.000 0.638 7 L N -0.657 120.578 121.223 0.020 0.000 2.121 7 L HA 0.151 4.491 4.340 0.000 0.000 0.200 7 L C 1.135 177.990 176.870 -0.025 0.000 1.132 7 L CA 0.963 55.771 54.840 -0.053 0.000 0.782 7 L CB 0.227 42.195 42.059 -0.152 0.000 0.940 7 L HN 0.147 nan 8.230 nan 0.000 0.458 8 T N -1.956 112.586 114.554 -0.021 0.000 2.671 8 T HA 0.330 4.680 4.350 0.000 0.000 0.300 8 T C -1.452 173.243 174.700 -0.008 0.000 1.238 8 T CA -0.761 61.331 62.100 -0.014 0.000 1.020 8 T CB 1.614 70.468 68.868 -0.023 0.000 1.503 8 T HN 0.111 nan 8.240 nan 0.000 0.497 9 R N 1.330 121.823 120.500 -0.012 0.000 2.312 9 R HA 0.727 5.067 4.340 0.000 0.000 0.311 9 R C -1.715 174.567 176.300 -0.029 0.000 1.004 9 R CA -0.407 55.683 56.100 -0.018 0.000 0.902 9 R CB 0.775 31.066 30.300 -0.016 0.000 1.073 9 R HN 0.425 nan 8.270 nan 0.000 0.457 10 V N 5.375 125.261 119.914 -0.046 0.000 2.711 10 V HA 0.496 4.616 4.120 0.000 0.000 0.304 10 V C -0.747 175.269 176.094 -0.130 0.000 1.097 10 V CA -0.890 61.372 62.300 -0.063 0.000 0.906 10 V CB 1.954 33.753 31.823 -0.040 0.000 1.015 10 V HN 0.852 nan 8.190 nan 0.000 0.427 11 R N 3.247 123.624 120.500 -0.204 0.000 2.750 11 R HA 0.645 4.985 4.340 0.000 0.000 0.281 11 R C -0.175 175.843 176.300 -0.470 0.000 0.972 11 R CA -0.835 54.963 56.100 -0.502 0.000 0.912 11 R CB 1.431 31.244 30.300 -0.813 0.000 1.187 11 R HN 0.940 nan 8.270 nan 0.000 0.464 12 H N -1.864 117.206 119.070 -0.000 0.000 3.080 12 H HA -0.114 4.442 4.556 0.000 0.000 0.254 12 H C -0.572 174.756 175.328 0.001 0.000 1.179 12 H CA 0.528 56.577 56.048 0.001 0.000 1.144 12 H CB -1.884 27.882 29.762 0.006 0.000 1.261 12 H HN 0.228 nan 8.280 nan 0.000 0.333 13 V N 2.749 122.688 119.914 0.040 0.000 2.370 13 V HA 0.338 4.458 4.120 0.000 0.000 0.283 13 V C 1.135 177.222 176.094 -0.011 0.000 1.023 13 V CA -0.541 61.776 62.300 0.029 0.000 0.857 13 V CB 2.038 33.870 31.823 0.015 0.000 0.985 13 V HN 0.152 nan 8.190 nan 0.000 0.443 14 I N 3.649 124.207 120.570 -0.020 0.000 2.499 14 I HA 0.410 4.580 4.170 0.000 0.000 0.296 14 I C 0.240 176.262 176.117 -0.158 0.000 0.992 14 I CA -0.018 61.202 61.300 -0.132 0.000 1.297 14 I CB 1.643 39.546 38.000 -0.161 0.000 1.410 14 I HN 0.490 nan 8.210 nan 0.000 0.507 15 T N 5.078 119.481 114.554 -0.252 0.000 2.930 15 T HA 0.384 4.734 4.350 0.000 0.000 0.313 15 T C -0.772 173.794 174.700 -0.223 0.000 1.019 15 T CA -0.422 61.587 62.100 -0.152 0.000 1.004 15 T CB 0.136 68.971 68.868 -0.055 0.000 0.987 15 T HN 0.152 nan 8.240 nan 0.000 0.456 16 Y N 1.826 122.133 120.300 0.011 0.000 2.365 16 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 16 Y C 1.087 176.991 175.900 0.008 0.000 1.016 16 Y CA -0.416 57.689 58.100 0.009 0.000 1.196 16 Y CB 0.817 39.283 38.460 0.010 0.000 1.167 16 Y HN 0.489 nan 8.280 nan 0.000 0.509 17 S N 3.033 118.807 115.700 0.124 0.000 2.667 17 S HA 0.750 5.220 4.470 0.000 0.000 0.292 17 S C -1.656 172.984 174.600 0.066 0.000 1.126 17 S CA -0.883 57.363 58.200 0.077 0.000 0.881 17 S CB 2.214 65.436 63.200 0.037 0.000 1.132 17 S HN 0.485 nan 8.310 nan 0.000 0.492 18 L N 1.544 122.796 121.223 0.048 0.000 2.436 18 L HA 0.595 4.935 4.340 0.000 0.000 0.268 18 L C -0.082 176.815 176.870 0.044 0.000 0.974 18 L CA -0.225 54.642 54.840 0.044 0.000 0.826 18 L CB 2.066 44.148 42.059 0.040 0.000 1.291 18 L HN 0.745 nan 8.230 nan 0.000 0.406 19 S N 6.205 121.939 115.700 0.056 0.000 2.596 19 S HA 0.132 4.602 4.470 0.000 0.000 0.298 19 S C -1.331 173.342 174.600 0.122 0.000 1.255 19 S CA -0.398 57.856 58.200 0.091 0.000 1.083 19 S CB 0.472 63.724 63.200 0.087 0.000 0.837 19 S HN 0.633 nan 8.310 nan 0.000 0.499 20 P HA -0.115 nan 4.420 nan 0.000 0.220 20 P C 0.616 177.926 177.300 0.016 0.000 1.144 20 P CA 1.170 64.298 63.100 0.047 0.000 0.800 20 P CB -0.122 31.589 31.700 0.018 0.000 0.772 21 F N 0.157 120.091 119.950 -0.026 0.000 2.773 21 F HA 0.123 4.650 4.527 0.000 0.000 0.304 21 F C 1.898 177.687 175.800 -0.018 0.000 1.129 21 F CA 0.532 58.519 58.000 -0.022 0.000 1.378 21 F CB -0.297 38.692 39.000 -0.017 0.000 1.095 21 F HN -0.044 nan 8.300 nan 0.000 0.565 22 E N -0.324 119.949 120.200 0.121 0.000 2.601 22 E HA 0.096 4.446 4.350 0.000 0.000 0.219 22 E C 0.291 176.905 176.600 0.023 0.000 0.964 22 E CA 0.048 56.488 56.400 0.067 0.000 1.050 22 E CB 0.562 30.302 29.700 0.066 0.000 1.068 22 E HN 0.467 nan 8.360 nan 0.000 0.496 23 Q N 0.878 120.677 119.800 -0.003 0.000 2.496 23 Q HA 0.492 4.832 4.340 0.000 0.000 0.286 23 Q C -0.365 175.601 176.000 -0.056 0.000 1.103 23 Q CA -1.153 54.633 55.803 -0.028 0.000 0.813 23 Q CB 1.466 30.185 28.738 -0.032 0.000 1.444 23 Q HN -0.055 nan 8.270 nan 0.000 0.443 24 R N -0.432 120.031 120.500 -0.062 0.000 2.357 24 R HA 0.577 4.917 4.340 0.000 0.000 0.296 24 R C 0.161 176.386 176.300 -0.125 0.000 1.052 24 R CA 0.156 56.215 56.100 -0.069 0.000 0.988 24 R CB 0.916 31.192 30.300 -0.040 0.000 1.025 24 R HN 0.763 nan 8.270 nan 0.000 0.469 25 A N 3.458 126.163 122.820 -0.191 0.000 2.121 25 A HA 0.045 4.365 4.320 0.000 0.000 0.218 25 A C 0.005 177.170 177.584 -0.698 0.000 1.154 25 A CA 0.470 52.243 52.037 -0.441 0.000 0.679 25 A CB -0.221 18.446 19.000 -0.555 0.000 0.795 25 A HN 0.653 nan 8.150 nan 0.000 0.458 26 F N -0.303 119.553 119.950 -0.156 0.000 2.552 26 F HA 0.397 4.924 4.527 0.000 0.000 0.369 26 F C -2.311 173.415 175.800 -0.122 0.000 1.112 26 F CA -2.276 55.619 58.000 -0.174 0.000 1.129 26 F CB 1.278 40.082 39.000 -0.326 0.000 1.360 26 F HN -0.036 nan 8.300 nan 0.000 0.473 27 P HA 0.041 nan 4.420 nan 0.000 0.327 27 P C -0.527 176.729 177.300 -0.073 0.000 1.342 27 P CA -0.306 62.723 63.100 -0.118 0.000 0.761 27 P CB 0.232 31.893 31.700 -0.066 0.000 1.675 28 H N -1.426 117.697 119.070 0.088 0.000 4.181 28 H HA -0.040 4.516 4.556 0.000 0.000 0.216 28 H C 0.871 176.247 175.328 0.081 0.000 1.325 28 H CA 0.387 56.489 56.048 0.089 0.000 1.529 28 H CB -1.644 28.156 29.762 0.064 0.000 1.761 28 H HN 0.341 nan 8.280 nan 0.000 0.727 29 Y N 1.059 121.333 120.300 -0.043 0.000 2.128 29 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 29 Y C 0.996 176.720 175.900 -0.293 0.000 1.154 29 Y CA 1.277 59.229 58.100 -0.247 0.000 1.149 29 Y CB 0.053 38.166 38.460 -0.578 0.000 0.976 29 Y HN 0.417 nan 8.280 nan 0.000 0.505 30 F N -1.259 118.726 119.950 0.057 0.000 2.343 30 F HA -0.037 4.490 4.527 0.000 0.000 0.286 30 F C 2.444 178.239 175.800 -0.009 0.000 1.057 30 F CA 0.820 58.792 58.000 -0.047 0.000 1.365 30 F CB -1.105 37.906 39.000 0.019 0.000 1.114 30 F HN -0.147 nan 8.300 nan 0.000 0.545 31 S N 1.193 117.041 115.700 0.246 0.000 2.444 31 S HA -0.266 4.204 4.470 0.000 0.000 0.225 31 S C 1.867 176.514 174.600 0.078 0.000 1.042 31 S CA 1.659 59.952 58.200 0.156 0.000 1.132 31 S CB -0.709 62.608 63.200 0.196 0.000 1.099 31 S HN 0.305 nan 8.310 nan 0.000 0.417 32 K N 1.172 121.620 120.400 0.080 0.000 2.288 32 K HA 0.051 4.371 4.320 0.000 0.000 0.201 32 K C 2.324 178.927 176.600 0.006 0.000 1.048 32 K CA 0.656 56.957 56.287 0.023 0.000 0.956 32 K CB -0.518 31.999 32.500 0.028 0.000 0.746 32 K HN 0.442 nan 8.250 nan 0.000 0.461 33 G N 2.570 111.357 108.800 -0.021 0.000 2.604 33 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 33 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 33 G C 1.487 176.335 174.900 -0.086 0.000 1.265 33 G CA 1.006 46.028 45.100 -0.130 0.000 0.804 33 G HN 0.356 nan 8.290 nan 0.000 0.579 34 I N 1.724 122.268 120.570 -0.043 0.000 2.151 34 I HA -0.131 4.039 4.170 0.000 0.000 0.243 34 I C -0.119 175.993 176.117 -0.009 0.000 1.080 34 I CA 1.657 62.950 61.300 -0.012 0.000 1.339 34 I CB -0.784 37.231 38.000 0.025 0.000 1.039 34 I HN 0.138 nan 8.210 nan 0.000 0.409 35 P HA -0.186 nan 4.420 nan 0.000 0.216 35 P C 1.280 178.575 177.300 -0.007 0.000 1.154 35 P CA 1.822 64.920 63.100 -0.004 0.000 0.865 35 P CB -0.355 31.342 31.700 -0.005 0.000 0.789 36 N N -0.595 118.098 118.700 -0.012 0.000 2.120 36 N HA -0.122 4.618 4.740 0.000 0.000 0.188 36 N C 1.760 177.265 175.510 -0.010 0.000 1.024 36 N CA 1.365 54.409 53.050 -0.011 0.000 0.852 36 N CB -0.686 37.793 38.487 -0.013 0.000 1.003 36 N HN 0.017 nan 8.380 nan 0.000 0.424 37 V N 1.222 121.126 119.914 -0.016 0.000 2.626 37 V HA -0.102 4.018 4.120 0.000 0.000 0.252 37 V C 2.078 178.170 176.094 -0.003 0.000 1.067 37 V CA 1.063 63.356 62.300 -0.010 0.000 1.081 37 V CB -0.324 31.490 31.823 -0.016 0.000 0.686 37 V HN 0.189 nan 8.190 nan 0.000 0.468 38 L N -0.268 120.953 121.223 -0.003 0.000 1.988 38 L HA -0.073 4.267 4.340 0.000 0.000 0.207 38 L C 2.958 179.829 176.870 0.001 0.000 1.071 38 L CA 2.119 56.959 54.840 -0.000 0.000 0.744 38 L CB -0.887 41.172 42.059 -0.001 0.000 0.893 38 L HN 0.268 nan 8.230 nan 0.000 0.433 39 R N 0.373 120.873 120.500 0.000 0.000 2.133 39 R HA -0.200 4.140 4.340 0.000 0.000 0.247 39 R C 2.373 178.675 176.300 0.004 0.000 1.151 39 R CA 1.570 57.670 56.100 0.001 0.000 0.971 39 R CB -0.129 30.171 30.300 0.000 0.000 0.866 39 R HN 0.344 nan 8.270 nan 0.000 0.447 40 R N -0.956 119.546 120.500 0.004 0.000 2.073 40 R HA -0.049 4.291 4.340 0.000 0.000 0.229 40 R C 2.189 178.495 176.300 0.009 0.000 1.120 40 R CA 1.862 57.966 56.100 0.006 0.000 0.967 40 R CB -0.209 30.094 30.300 0.006 0.000 0.862 40 R HN 0.302 nan 8.270 nan 0.000 0.436 41 T N 0.377 114.937 114.554 0.008 0.000 2.737 41 T HA -0.133 4.217 4.350 0.000 0.000 0.265 41 T C 1.813 176.521 174.700 0.013 0.000 1.038 41 T CA 0.997 63.103 62.100 0.011 0.000 1.144 41 T CB -0.235 68.638 68.868 0.009 0.000 0.866 41 T HN 0.248 nan 8.240 nan 0.000 0.434 42 R N 1.153 121.658 120.500 0.009 0.000 2.094 42 R HA -0.132 4.208 4.340 0.000 0.000 0.239 42 R C 2.648 178.954 176.300 0.010 0.000 1.137 42 R CA 1.667 57.772 56.100 0.009 0.000 0.943 42 R CB -0.600 29.704 30.300 0.006 0.000 0.850 42 R HN 0.418 nan 8.270 nan 0.000 0.433 43 A N -0.077 122.749 122.820 0.010 0.000 2.070 43 A HA -0.182 4.138 4.320 0.000 0.000 0.220 43 A C 2.278 179.870 177.584 0.014 0.000 1.159 43 A CA 1.553 53.596 52.037 0.010 0.000 0.656 43 A CB -0.619 18.387 19.000 0.009 0.000 0.800 43 A HN 0.763 nan 8.150 nan 0.000 0.453 44 C N -1.990 117.320 119.300 0.018 0.000 3.392 44 C HA 0.460 4.920 4.460 0.000 0.000 0.301 44 C C 2.148 177.157 174.990 0.031 0.000 1.354 44 C CA 0.011 59.044 59.018 0.024 0.000 1.732 44 C CB -1.346 26.410 27.740 0.026 0.000 2.269 44 C HN 0.536 nan 8.230 nan 0.000 0.673 45 I N 2.094 122.681 120.570 0.028 0.000 2.099 45 I HA -0.194 3.976 4.170 0.000 0.000 0.239 45 I C 2.289 178.428 176.117 0.037 0.000 1.066 45 I CA 1.840 63.161 61.300 0.035 0.000 1.324 45 I CB -0.903 37.113 38.000 0.027 0.000 1.037 45 I HN 0.204 nan 8.210 nan 0.000 0.401 46 L N 0.271 121.509 121.223 0.025 0.000 2.642 46 L HA -0.086 4.254 4.340 0.000 0.000 0.236 46 L C 2.424 179.304 176.870 0.017 0.000 1.169 46 L CA 0.885 55.736 54.840 0.019 0.000 0.851 46 L CB -0.661 41.406 42.059 0.012 0.000 0.968 46 L HN 0.301 nan 8.230 nan 0.000 0.453 47 R N -1.725 118.789 120.500 0.024 0.000 2.167 47 R HA 0.078 4.418 4.340 0.000 0.000 0.195 47 R C 2.055 178.371 176.300 0.027 0.000 1.027 47 R CA 0.265 56.376 56.100 0.018 0.000 1.114 47 R CB 0.107 30.418 30.300 0.018 0.000 1.075 47 R HN 0.053 nan 8.270 nan 0.000 0.538 48 V N 0.972 120.923 119.914 0.061 0.000 2.331 48 V HA -0.008 4.112 4.120 0.000 0.000 0.242 48 V C 2.345 178.549 176.094 0.184 0.000 1.034 48 V CA 1.819 64.192 62.300 0.122 0.000 1.027 48 V CB -0.612 31.293 31.823 0.138 0.000 0.667 48 V HN 0.327 nan 8.190 nan 0.000 0.457 49 A N 1.132 124.042 122.820 0.150 0.000 1.873 49 A HA -0.161 4.159 4.320 0.000 0.000 0.218 49 A C 0.637 178.302 177.584 0.136 0.000 1.193 49 A CA 2.399 54.535 52.037 0.165 0.000 0.629 49 A CB -2.118 16.943 19.000 0.101 0.000 0.826 49 A HN 0.529 nan 8.150 nan 0.000 0.447 50 P HA -0.139 nan 4.420 nan 0.000 0.216 50 P C -1.428 175.875 177.300 0.006 0.000 1.154 50 P CA 1.988 65.108 63.100 0.033 0.000 0.865 50 P CB -0.857 30.848 31.700 0.009 0.000 0.789 51 P HA -0.017 nan 4.420 nan 0.000 0.236 51 P C 0.956 178.134 177.300 -0.202 0.000 1.177 51 P CA 0.833 63.815 63.100 -0.197 0.000 0.773 51 P CB -0.377 31.091 31.700 -0.387 0.000 0.878 52 F N -0.351 119.669 119.950 0.116 0.000 2.335 52 F HA -0.061 4.466 4.527 0.000 0.000 0.296 52 F C 2.288 178.259 175.800 0.284 0.000 1.091 52 F CA 0.801 58.908 58.000 0.178 0.000 1.399 52 F CB -1.385 37.678 39.000 0.104 0.000 1.067 52 F HN -0.205 nan 8.300 nan 0.000 0.520 53 V N -1.196 118.916 119.914 0.329 0.000 2.488 53 V HA -0.016 4.104 4.120 0.000 0.000 0.246 53 V C 2.351 178.611 176.094 0.277 0.000 1.046 53 V CA 1.328 63.791 62.300 0.272 0.000 1.053 53 V CB -1.280 30.594 31.823 0.086 0.000 0.679 53 V HN 0.149 nan 8.190 nan 0.000 0.458 54 A N 0.894 123.829 122.820 0.191 0.000 1.869 54 A HA -0.264 4.056 4.320 0.000 0.000 0.218 54 A C 2.180 179.888 177.584 0.206 0.000 1.203 54 A CA 2.455 54.576 52.037 0.141 0.000 0.638 54 A CB -1.206 17.838 19.000 0.073 0.000 0.831 54 A HN 0.891 nan 8.150 nan 0.000 0.450 55 F N -0.885 119.140 119.950 0.125 0.000 2.134 55 F HA -0.225 4.302 4.527 0.000 0.000 0.299 55 F C 2.129 178.078 175.800 0.249 0.000 1.097 55 F CA 2.074 60.172 58.000 0.164 0.000 1.264 55 F CB -0.579 38.529 39.000 0.180 0.000 1.001 55 F HN 0.378 nan 8.300 nan 0.000 0.479 56 Y N 1.305 121.684 120.300 0.132 0.000 2.151 56 Y HA -0.282 4.269 4.550 0.000 0.000 0.284 56 Y C 1.898 177.801 175.900 0.007 0.000 1.166 56 Y CA 2.181 60.299 58.100 0.029 0.000 1.163 56 Y CB -0.733 37.837 38.460 0.183 0.000 0.974 56 Y HN 0.183 nan 8.280 nan 0.000 0.511 57 L N -1.231 120.183 121.223 0.317 0.000 1.973 57 L HA -0.203 4.137 4.340 0.000 0.000 0.208 57 L C 2.371 179.278 176.870 0.062 0.000 1.073 57 L CA 1.410 56.382 54.840 0.220 0.000 0.746 57 L CB -1.244 40.915 42.059 0.167 0.000 0.891 57 L HN 0.034 nan 8.230 nan 0.000 0.433 58 V N -0.503 119.417 119.914 0.010 0.000 2.527 58 V HA -0.339 3.781 4.120 0.000 0.000 0.255 58 V C 2.224 178.315 176.094 -0.005 0.000 1.081 58 V CA 2.080 64.388 62.300 0.014 0.000 1.092 58 V CB -1.059 30.761 31.823 -0.005 0.000 0.673 58 V HN 0.460 nan 8.190 nan 0.000 0.470 59 Y N 2.310 122.388 120.300 -0.370 0.000 2.130 59 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 59 Y C 2.879 178.627 175.900 -0.252 0.000 1.124 59 Y CA 2.178 60.008 58.100 -0.449 0.000 1.118 59 Y CB -0.826 37.098 38.460 -0.893 0.000 0.994 59 Y HN 0.345 nan 8.280 nan 0.000 0.497 60 T N -2.352 111.818 114.554 -0.641 0.000 2.915 60 T HA -0.236 4.114 4.350 0.000 0.000 0.269 60 T C 1.684 176.221 174.700 -0.271 0.000 1.071 60 T CA 1.204 62.934 62.100 -0.617 0.000 1.132 60 T CB -1.065 67.587 68.868 -0.361 0.000 0.878 60 T HN 0.683 nan 8.240 nan 0.000 0.479 61 W N 2.077 123.225 121.300 -0.253 0.000 2.407 61 W HA 0.235 4.895 4.660 0.000 0.000 0.305 61 W C 2.433 178.870 176.519 -0.137 0.000 1.196 61 W CA 1.015 58.275 57.345 -0.142 0.000 1.311 61 W CB -0.524 28.888 29.460 -0.080 0.000 1.135 61 W HN 0.257 nan 8.180 nan 0.000 0.514 62 G N -0.554 108.331 108.800 0.140 0.000 2.470 62 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 62 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 62 G C 1.376 176.147 174.900 -0.214 0.000 1.121 62 G CA 1.476 46.562 45.100 -0.022 0.000 0.766 62 G HN 0.292 nan 8.290 nan 0.000 0.553 63 T N 0.502 114.883 114.554 -0.289 0.000 2.732 63 T HA -0.072 4.278 4.350 0.000 0.000 0.261 63 T C 2.500 177.079 174.700 -0.201 0.000 1.040 63 T CA 1.379 63.330 62.100 -0.248 0.000 1.145 63 T CB -0.146 68.457 68.868 -0.443 0.000 0.866 63 T HN 0.343 nan 8.240 nan 0.000 0.427 64 Q N 0.451 120.070 119.800 -0.302 0.000 2.030 64 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 64 Q C 2.396 178.186 176.000 -0.350 0.000 0.986 64 Q CA 1.830 57.459 55.803 -0.290 0.000 0.843 64 Q CB -0.218 28.350 28.738 -0.283 0.000 0.904 64 Q HN 0.471 nan 8.270 nan 0.000 0.420 65 E N 0.763 120.610 120.200 -0.588 0.000 2.097 65 E HA -0.236 4.114 4.350 0.000 0.000 0.196 65 E C 1.581 178.007 176.600 -0.291 0.000 1.000 65 E CA 1.349 57.400 56.400 -0.582 0.000 0.804 65 E CB -0.423 28.617 29.700 -1.099 0.000 0.740 65 E HN 0.356 nan 8.360 nan 0.000 0.454 66 F N 1.355 121.104 119.950 -0.334 0.000 2.102 66 F HA -0.084 4.443 4.527 0.000 0.000 0.298 66 F C 1.949 177.656 175.800 -0.155 0.000 1.105 66 F CA 2.114 59.994 58.000 -0.200 0.000 1.239 66 F CB -0.391 38.515 39.000 -0.157 0.000 0.991 66 F HN 0.082 nan 8.300 nan 0.000 0.474 67 E N -0.130 119.822 120.200 -0.414 0.000 2.150 67 E HA -0.161 4.189 4.350 0.000 0.000 0.193 67 E C 2.054 178.451 176.600 -0.338 0.000 0.985 67 E CA 0.848 56.978 56.400 -0.450 0.000 0.814 67 E CB -0.060 29.503 29.700 -0.229 0.000 0.752 67 E HN 0.387 nan 8.360 nan 0.000 0.466 68 K N 0.075 120.314 120.400 -0.269 0.000 2.305 68 K HA 0.034 4.354 4.320 0.000 0.000 0.199 68 K C 2.045 178.531 176.600 -0.191 0.000 1.047 68 K CA 0.278 56.442 56.287 -0.205 0.000 0.976 68 K CB 0.152 32.546 32.500 -0.176 0.000 0.765 68 K HN -0.080 nan 8.250 nan 0.000 0.474 69 S N 0.851 116.417 115.700 -0.222 0.000 2.561 69 S HA 0.019 4.489 4.470 0.000 0.000 0.225 69 S C 0.923 175.420 174.600 -0.171 0.000 0.977 69 S CA 0.726 58.829 58.200 -0.162 0.000 0.926 69 S CB 0.136 63.266 63.200 -0.117 0.000 0.769 69 S HN 0.157 nan 8.310 nan 0.000 0.533 70 K N 1.373 121.627 120.400 -0.244 0.000 2.832 70 K HA 0.266 4.586 4.320 0.000 0.000 0.211 70 K C -0.218 176.287 176.600 -0.159 0.000 1.112 70 K CA -0.154 56.004 56.287 -0.215 0.000 1.108 70 K CB 0.503 32.813 32.500 -0.316 0.000 0.899 70 K HN 0.264 nan 8.250 nan 0.000 0.464 71 R N -0.160 120.264 120.500 -0.128 0.000 2.855 71 R HA 0.524 4.864 4.340 0.000 0.000 0.266 71 R C -0.994 175.263 176.300 -0.073 0.000 1.034 71 R CA -1.214 54.829 56.100 -0.095 0.000 0.944 71 R CB 1.337 31.580 30.300 -0.095 0.000 1.219 71 R HN -0.219 nan 8.270 nan 0.000 0.474 72 K N -0.251 120.115 120.400 -0.056 0.000 2.579 72 K HA 0.306 4.626 4.320 0.000 0.000 0.284 72 K C -0.885 175.693 176.600 -0.036 0.000 0.990 72 K CA -0.621 55.640 56.287 -0.043 0.000 0.880 72 K CB 1.837 34.315 32.500 -0.037 0.000 1.488 72 K HN 0.595 nan 8.250 nan 0.000 0.425 73 N N 0.094 118.777 118.700 -0.029 0.000 2.994 73 N HA 0.356 5.096 4.740 0.000 0.000 0.216 73 N C -1.584 173.914 175.510 -0.019 0.000 1.166 73 N CA 0.005 53.041 53.050 -0.024 0.000 1.155 73 N CB -0.306 38.168 38.487 -0.022 0.000 1.489 73 N HN 0.511 nan 8.380 nan 0.000 0.556 74 P HA 0.468 nan 4.420 nan 0.000 0.282 74 P C -0.707 176.585 177.300 -0.013 0.000 1.287 74 P CA -0.079 63.013 63.100 -0.013 0.000 0.792 74 P CB 0.354 32.048 31.700 -0.011 0.000 1.163 75 A N 0.000 122.814 122.820 -0.011 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 75 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486