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 1sqq_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 0.000 174.891 174.900 -0.015 0.000 0.000 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 2 R N 0.331 120.828 120.500 -0.005 0.000 1.880 2 R HA -0.140 4.200 4.340 0.000 0.000 0.387 2 R C 0.237 176.507 176.300 -0.051 0.000 1.166 2 R CA 0.683 56.765 56.100 -0.030 0.000 0.844 2 R CB -1.534 28.721 30.300 -0.074 0.000 2.694 2 R HN 0.784 nan 8.270 nan 0.000 0.489 3 Q N 1.352 121.158 119.800 0.010 0.000 2.390 3 Q HA 0.385 4.725 4.340 0.000 0.000 0.216 3 Q C -0.264 175.773 176.000 0.061 0.000 0.916 3 Q CA 0.636 56.460 55.803 0.034 0.000 0.911 3 Q CB 0.634 29.429 28.738 0.095 0.000 1.035 3 Q HN 0.495 nan 8.270 nan 0.000 0.541 4 F N -1.167 118.771 119.950 -0.021 0.000 2.162 4 F HA -0.063 4.464 4.527 0.000 0.000 0.523 4 F C 0.721 176.439 175.800 -0.137 0.000 1.298 4 F CA 0.042 58.008 58.000 -0.057 0.000 1.672 4 F CB -0.614 38.355 39.000 -0.052 0.000 2.780 4 F HN 0.256 nan 8.300 nan 0.000 0.709 5 G N 2.509 111.393 108.800 0.140 0.000 2.205 5 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 5 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 5 G C -0.014 174.829 174.900 -0.095 0.000 0.980 5 G CA 0.666 45.732 45.100 -0.057 0.000 0.632 5 G HN 1.091 nan 8.290 nan 0.000 0.533 6 H N -0.851 118.257 119.070 0.063 0.000 2.750 6 H HA 0.445 5.001 4.556 0.000 0.000 0.252 6 H C 2.026 177.356 175.328 0.002 0.000 1.176 6 H CA -0.417 55.645 56.048 0.024 0.000 0.987 6 H CB 0.396 30.166 29.762 0.014 0.000 1.810 6 H HN 0.308 nan 8.280 nan 0.000 0.630 7 L N -0.412 120.875 121.223 0.106 0.000 2.056 7 L HA 0.145 4.485 4.340 0.000 0.000 0.202 7 L C 0.643 177.531 176.870 0.030 0.000 1.086 7 L CA 1.027 55.885 54.840 0.031 0.000 0.758 7 L CB 0.296 42.343 42.059 -0.019 0.000 0.912 7 L HN 0.070 nan 8.230 nan 0.000 0.446 8 T N -1.909 112.667 114.554 0.038 0.000 2.830 8 T HA 0.205 4.555 4.350 0.000 0.000 0.322 8 T C -1.270 173.443 174.700 0.021 0.000 1.501 8 T CA -0.755 61.359 62.100 0.023 0.000 1.036 8 T CB 2.092 70.966 68.868 0.009 0.000 1.379 8 T HN 0.071 nan 8.240 nan 0.000 0.493 9 R N 1.819 122.324 120.500 0.008 0.000 2.489 9 R HA 0.558 4.898 4.340 0.000 0.000 0.287 9 R C -1.337 174.950 176.300 -0.022 0.000 1.053 9 R CA 0.047 56.143 56.100 -0.008 0.000 1.036 9 R CB 0.038 30.331 30.300 -0.012 0.000 0.966 9 R HN 0.362 nan 8.270 nan 0.000 0.432 10 V N 5.725 125.614 119.914 -0.041 0.000 2.733 10 V HA 0.466 4.586 4.120 0.000 0.000 0.306 10 V C -0.633 175.386 176.094 -0.126 0.000 1.084 10 V CA -0.864 61.400 62.300 -0.060 0.000 0.905 10 V CB 2.059 33.864 31.823 -0.030 0.000 1.010 10 V HN 0.855 nan 8.190 nan 0.000 0.424 11 R N 3.337 123.712 120.500 -0.208 0.000 2.686 11 R HA 0.659 4.999 4.340 0.000 0.000 0.286 11 R C -0.409 175.633 176.300 -0.430 0.000 0.969 11 R CA -0.815 54.986 56.100 -0.497 0.000 0.898 11 R CB 1.372 31.168 30.300 -0.841 0.000 1.183 11 R HN 0.949 nan 8.270 nan 0.000 0.456 12 H N -1.462 117.606 119.070 -0.004 0.000 3.049 12 H HA -0.107 4.449 4.556 0.000 0.000 0.250 12 H C -0.792 174.533 175.328 -0.004 0.000 1.219 12 H CA 0.279 56.325 56.048 -0.003 0.000 1.117 12 H CB -1.842 27.922 29.762 0.003 0.000 1.251 12 H HN 0.214 nan 8.280 nan 0.000 0.338 13 V N 2.425 122.367 119.914 0.047 0.000 2.334 13 V HA 0.321 4.441 4.120 0.000 0.000 0.281 13 V C 1.116 177.195 176.094 -0.025 0.000 1.016 13 V CA -0.490 61.823 62.300 0.022 0.000 0.832 13 V CB 1.492 33.318 31.823 0.006 0.000 0.999 13 V HN 0.170 nan 8.190 nan 0.000 0.439 14 I N 3.885 124.429 120.570 -0.043 0.000 2.581 14 I HA 0.365 4.535 4.170 0.000 0.000 0.288 14 I C 0.424 176.402 176.117 -0.232 0.000 1.047 14 I CA 0.280 61.468 61.300 -0.188 0.000 1.374 14 I CB 1.285 39.127 38.000 -0.263 0.000 1.423 14 I HN 0.475 nan 8.210 nan 0.000 0.549 15 T N 4.992 119.339 114.554 -0.345 0.000 2.930 15 T HA 0.387 4.737 4.350 0.000 0.000 0.313 15 T C -0.909 173.623 174.700 -0.279 0.000 1.019 15 T CA -0.470 61.499 62.100 -0.219 0.000 1.004 15 T CB 0.200 69.014 68.868 -0.091 0.000 0.987 15 T HN 0.135 nan 8.240 nan 0.000 0.456 16 Y N 1.552 121.855 120.300 0.006 0.000 2.383 16 Y HA 0.556 5.106 4.550 0.000 0.000 0.344 16 Y C 1.014 176.916 175.900 0.004 0.000 0.986 16 Y CA -0.612 57.491 58.100 0.005 0.000 1.175 16 Y CB 0.814 39.278 38.460 0.007 0.000 1.152 16 Y HN 0.443 nan 8.280 nan 0.000 0.511 17 S N 3.323 119.093 115.700 0.117 0.000 2.607 17 S HA 0.715 5.185 4.470 0.000 0.000 0.303 17 S C -1.569 173.072 174.600 0.069 0.000 1.086 17 S CA -0.676 57.568 58.200 0.073 0.000 0.995 17 S CB 1.774 64.993 63.200 0.031 0.000 1.084 17 S HN 0.461 nan 8.310 nan 0.000 0.507 18 L N 1.755 123.009 121.223 0.051 0.000 2.408 18 L HA 0.586 4.926 4.340 0.000 0.000 0.268 18 L C 0.055 176.952 176.870 0.044 0.000 0.986 18 L CA -0.308 54.561 54.840 0.047 0.000 0.820 18 L CB 1.823 43.907 42.059 0.042 0.000 1.303 18 L HN 0.664 nan 8.230 nan 0.000 0.411 19 S N 5.097 120.835 115.700 0.062 0.000 2.558 19 S HA 0.140 4.610 4.470 0.000 0.000 0.293 19 S C -1.602 173.052 174.600 0.090 0.000 1.292 19 S CA -0.385 57.877 58.200 0.103 0.000 1.063 19 S CB 0.560 63.842 63.200 0.138 0.000 0.831 19 S HN 0.644 nan 8.310 nan 0.000 0.499 20 P HA -0.040 nan 4.420 nan 0.000 0.219 20 P C 0.602 177.809 177.300 -0.154 0.000 1.146 20 P CA 1.212 64.247 63.100 -0.109 0.000 0.808 20 P CB -0.026 31.522 31.700 -0.253 0.000 0.779 21 F N -0.096 119.840 119.950 -0.024 0.000 2.748 21 F HA 0.018 4.545 4.527 0.000 0.000 0.299 21 F C 1.999 177.790 175.800 -0.014 0.000 1.154 21 F CA 0.720 58.709 58.000 -0.019 0.000 1.446 21 F CB -0.519 38.472 39.000 -0.015 0.000 1.112 21 F HN -0.063 nan 8.300 nan 0.000 0.584 22 E N 0.491 120.776 120.200 0.141 0.000 2.447 22 E HA 0.003 4.353 4.350 0.000 0.000 0.195 22 E C 0.433 177.051 176.600 0.031 0.000 1.028 22 E CA 0.197 56.643 56.400 0.076 0.000 0.876 22 E CB -0.003 29.736 29.700 0.066 0.000 0.885 22 E HN 0.535 nan 8.360 nan 0.000 0.500 23 Q N 0.876 120.677 119.800 0.001 0.000 2.375 23 Q HA 0.448 4.788 4.340 0.000 0.000 0.271 23 Q C -0.486 175.476 176.000 -0.063 0.000 1.074 23 Q CA -1.077 54.710 55.803 -0.027 0.000 0.808 23 Q CB 1.631 30.352 28.738 -0.027 0.000 1.327 23 Q HN -0.088 nan 8.270 nan 0.000 0.441 24 R N 0.765 121.230 120.500 -0.057 0.000 2.340 24 R HA 0.517 4.857 4.340 0.000 0.000 0.300 24 R C 0.199 176.421 176.300 -0.129 0.000 1.069 24 R CA 0.314 56.374 56.100 -0.067 0.000 0.984 24 R CB 0.840 31.120 30.300 -0.033 0.000 1.003 24 R HN 0.761 nan 8.270 nan 0.000 0.459 25 A N 3.832 126.518 122.820 -0.224 0.000 2.067 25 A HA 0.038 4.358 4.320 0.000 0.000 0.219 25 A C 0.111 177.225 177.584 -0.783 0.000 1.158 25 A CA 0.396 52.124 52.037 -0.515 0.000 0.661 25 A CB -0.229 18.366 19.000 -0.674 0.000 0.801 25 A HN 0.696 nan 8.150 nan 0.000 0.452 26 F N 0.785 120.681 119.950 -0.089 0.000 2.449 26 F HA 0.315 4.842 4.527 0.000 0.000 0.344 26 F C -2.480 173.290 175.800 -0.050 0.000 1.180 26 F CA -2.792 55.171 58.000 -0.063 0.000 1.209 26 F CB 0.899 39.779 39.000 -0.200 0.000 1.440 26 F HN -0.023 nan 8.300 nan 0.000 0.526 27 P HA 0.102 nan 4.420 nan 0.000 0.276 27 P C -0.572 176.745 177.300 0.028 0.000 1.264 27 P CA 0.134 63.187 63.100 -0.078 0.000 0.769 27 P CB 0.166 31.861 31.700 -0.009 0.000 0.840 28 H N -0.033 119.109 119.070 0.121 0.000 2.692 28 H HA -0.232 4.324 4.556 0.000 0.000 0.316 28 H C 0.526 175.898 175.328 0.074 0.000 1.176 28 H CA 0.642 56.749 56.048 0.098 0.000 1.142 28 H CB -2.731 27.066 29.762 0.058 0.000 1.475 28 H HN 0.510 nan 8.280 nan 0.000 0.423 29 Y N -0.047 120.245 120.300 -0.015 0.000 2.200 29 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 29 Y C 1.600 177.278 175.900 -0.369 0.000 1.137 29 Y CA 1.774 59.744 58.100 -0.217 0.000 1.163 29 Y CB -0.050 38.172 38.460 -0.396 0.000 0.988 29 Y HN 0.284 nan 8.280 nan 0.000 0.518 30 F N -0.746 119.258 119.950 0.090 0.000 2.220 30 F HA -0.066 4.461 4.527 0.000 0.000 0.290 30 F C 2.584 178.390 175.800 0.010 0.000 1.080 30 F CA 1.012 59.013 58.000 0.002 0.000 1.318 30 F CB -1.112 37.922 39.000 0.057 0.000 1.063 30 F HN -0.114 nan 8.300 nan 0.000 0.498 31 S N 0.449 116.290 115.700 0.236 0.000 2.372 31 S HA -0.271 4.199 4.470 0.000 0.000 0.227 31 S C 1.825 176.471 174.600 0.077 0.000 1.044 31 S CA 1.802 60.098 58.200 0.159 0.000 1.050 31 S CB -0.491 62.829 63.200 0.201 0.000 0.901 31 S HN 0.317 nan 8.310 nan 0.000 0.447 32 K N 0.717 121.156 120.400 0.064 0.000 2.242 32 K HA 0.217 4.537 4.320 0.000 0.000 0.200 32 K C 2.337 178.911 176.600 -0.043 0.000 1.050 32 K CA 0.557 56.846 56.287 0.002 0.000 0.981 32 K CB -0.384 32.122 32.500 0.009 0.000 0.795 32 K HN 0.366 nan 8.250 nan 0.000 0.477 33 G N 1.541 110.276 108.800 -0.108 0.000 2.434 33 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 33 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 33 G C 1.486 176.304 174.900 -0.136 0.000 1.202 33 G CA 0.947 45.916 45.100 -0.219 0.000 0.788 33 G HN 0.310 nan 8.290 nan 0.000 0.539 34 I N 1.977 122.502 120.570 -0.074 0.000 2.151 34 I HA -0.082 4.088 4.170 0.000 0.000 0.243 34 I C -0.099 176.012 176.117 -0.010 0.000 1.080 34 I CA 1.451 62.743 61.300 -0.012 0.000 1.339 34 I CB -0.851 37.185 38.000 0.061 0.000 1.039 34 I HN 0.085 nan 8.210 nan 0.000 0.409 35 P HA -0.236 nan 4.420 nan 0.000 0.219 35 P C 1.275 178.564 177.300 -0.017 0.000 1.158 35 P CA 2.161 65.255 63.100 -0.010 0.000 0.895 35 P CB -0.403 31.291 31.700 -0.011 0.000 0.792 36 N N -1.014 117.668 118.700 -0.030 0.000 2.207 36 N HA -0.095 4.645 4.740 0.000 0.000 0.182 36 N C 1.723 177.217 175.510 -0.026 0.000 1.020 36 N CA 0.977 54.009 53.050 -0.030 0.000 0.858 36 N CB -0.340 38.122 38.487 -0.042 0.000 0.991 36 N HN -0.008 nan 8.380 nan 0.000 0.427 37 V N 1.782 121.676 119.914 -0.033 0.000 2.427 37 V HA -0.141 3.979 4.120 0.000 0.000 0.248 37 V C 2.075 178.163 176.094 -0.010 0.000 1.051 37 V CA 1.192 63.478 62.300 -0.023 0.000 1.048 37 V CB -0.423 31.383 31.823 -0.029 0.000 0.666 37 V HN 0.187 nan 8.190 nan 0.000 0.456 38 L N 0.070 121.288 121.223 -0.008 0.000 2.012 38 L HA -0.169 4.171 4.340 0.000 0.000 0.210 38 L C 2.993 179.862 176.870 -0.002 0.000 1.073 38 L CA 2.360 57.198 54.840 -0.003 0.000 0.748 38 L CB -1.039 41.019 42.059 -0.001 0.000 0.891 38 L HN 0.301 nan 8.230 nan 0.000 0.431 39 R N 0.875 121.372 120.500 -0.005 0.000 2.096 39 R HA -0.134 4.206 4.340 0.000 0.000 0.235 39 R C 2.367 178.666 176.300 -0.001 0.000 1.127 39 R CA 1.498 57.596 56.100 -0.003 0.000 0.968 39 R CB -0.113 30.184 30.300 -0.006 0.000 0.861 39 R HN 0.419 nan 8.270 nan 0.000 0.440 40 R N -0.902 119.597 120.500 -0.002 0.000 2.093 40 R HA 0.008 4.348 4.340 0.000 0.000 0.224 40 R C 2.236 178.539 176.300 0.006 0.000 1.101 40 R CA 1.559 57.660 56.100 0.001 0.000 0.979 40 R CB -0.391 29.908 30.300 -0.001 0.000 0.877 40 R HN 0.197 nan 8.270 nan 0.000 0.441 41 T N 1.174 115.731 114.554 0.005 0.000 2.674 41 T HA -0.141 4.209 4.350 0.000 0.000 0.265 41 T C 1.857 176.564 174.700 0.012 0.000 1.039 41 T CA 1.107 63.213 62.100 0.009 0.000 1.150 41 T CB -0.182 68.690 68.868 0.007 0.000 0.864 41 T HN 0.239 nan 8.240 nan 0.000 0.427 42 R N 0.663 121.168 120.500 0.008 0.000 2.117 42 R HA -0.084 4.256 4.340 0.000 0.000 0.243 42 R C 2.559 178.865 176.300 0.009 0.000 1.143 42 R CA 1.399 57.504 56.100 0.008 0.000 0.968 42 R CB -0.406 29.897 30.300 0.005 0.000 0.863 42 R HN 0.401 nan 8.270 nan 0.000 0.444 43 A N -0.402 122.424 122.820 0.009 0.000 2.066 43 A HA -0.138 4.182 4.320 0.000 0.000 0.218 43 A C 2.148 179.740 177.584 0.012 0.000 1.157 43 A CA 1.376 53.418 52.037 0.009 0.000 0.670 43 A CB -0.316 18.688 19.000 0.007 0.000 0.804 43 A HN 0.704 nan 8.150 nan 0.000 0.453 44 C N -2.436 116.874 119.300 0.017 0.000 3.919 44 C HA 0.379 4.839 4.460 0.000 0.000 0.422 44 C C 2.146 177.156 174.990 0.032 0.000 1.533 44 C CA 0.277 59.309 59.018 0.023 0.000 2.014 44 C CB -1.084 26.671 27.740 0.025 0.000 2.967 44 C HN 0.493 nan 8.230 nan 0.000 0.692 45 I N 2.033 122.621 120.570 0.031 0.000 2.145 45 I HA -0.222 3.948 4.170 0.000 0.000 0.244 45 I C 2.237 178.379 176.117 0.042 0.000 1.075 45 I CA 1.900 63.223 61.300 0.039 0.000 1.332 45 I CB -0.806 37.212 38.000 0.030 0.000 1.033 45 I HN 0.260 nan 8.210 nan 0.000 0.410 46 L N -0.022 121.218 121.223 0.029 0.000 2.622 46 L HA -0.012 4.328 4.340 0.000 0.000 0.233 46 L C 2.474 179.356 176.870 0.020 0.000 1.156 46 L CA 0.791 55.646 54.840 0.024 0.000 0.866 46 L CB -0.350 41.719 42.059 0.017 0.000 0.980 46 L HN 0.194 nan 8.230 nan 0.000 0.448 47 R N -2.341 118.173 120.500 0.024 0.000 2.276 47 R HA 0.091 4.431 4.340 0.000 0.000 0.195 47 R C 1.918 178.228 176.300 0.016 0.000 0.908 47 R CA 0.276 56.384 56.100 0.014 0.000 1.083 47 R CB 0.337 30.644 30.300 0.012 0.000 1.182 47 R HN 0.085 nan 8.270 nan 0.000 0.608 48 V N 0.687 120.635 119.914 0.057 0.000 2.331 48 V HA -0.004 4.116 4.120 0.000 0.000 0.242 48 V C 2.348 178.548 176.094 0.176 0.000 1.034 48 V CA 1.831 64.203 62.300 0.120 0.000 1.027 48 V CB -0.625 31.306 31.823 0.180 0.000 0.667 48 V HN 0.291 nan 8.190 nan 0.000 0.457 49 A N 1.244 124.164 122.820 0.167 0.000 1.865 49 A HA -0.133 4.187 4.320 0.000 0.000 0.217 49 A C 0.581 178.257 177.584 0.153 0.000 1.191 49 A CA 2.335 54.491 52.037 0.197 0.000 0.623 49 A CB -2.029 17.043 19.000 0.120 0.000 0.826 49 A HN 0.555 nan 8.150 nan 0.000 0.444 50 P HA -0.046 nan 4.420 nan 0.000 0.223 50 P C -1.391 175.920 177.300 0.018 0.000 1.151 50 P CA 1.052 64.180 63.100 0.047 0.000 0.787 50 P CB -0.551 31.163 31.700 0.024 0.000 0.788 51 P HA -0.058 nan 4.420 nan 0.000 0.221 51 P C 1.232 178.492 177.300 -0.066 0.000 1.155 51 P CA 0.957 63.977 63.100 -0.133 0.000 0.812 51 P CB -0.258 31.256 31.700 -0.309 0.000 0.801 52 F N 0.617 120.643 119.950 0.127 0.000 2.146 52 F HA -0.112 4.415 4.527 0.000 0.000 0.298 52 F C 2.621 178.580 175.800 0.266 0.000 1.096 52 F CA 1.007 59.123 58.000 0.193 0.000 1.275 52 F CB -1.644 37.430 39.000 0.122 0.000 1.008 52 F HN -0.226 nan 8.300 nan 0.000 0.480 53 V N 0.180 120.304 119.914 0.350 0.000 2.407 53 V HA -0.202 3.918 4.120 0.000 0.000 0.248 53 V C 2.307 178.553 176.094 0.254 0.000 1.055 53 V CA 1.872 64.339 62.300 0.278 0.000 1.049 53 V CB -0.881 31.040 31.823 0.164 0.000 0.662 53 V HN 0.231 nan 8.190 nan 0.000 0.455 54 A N -0.175 122.758 122.820 0.189 0.000 1.908 54 A HA -0.208 4.112 4.320 0.000 0.000 0.218 54 A C 2.160 179.846 177.584 0.170 0.000 1.181 54 A CA 2.132 54.252 52.037 0.138 0.000 0.627 54 A CB -1.033 18.017 19.000 0.085 0.000 0.818 54 A HN 0.820 nan 8.150 nan 0.000 0.445 55 F N -0.783 119.246 119.950 0.131 0.000 2.065 55 F HA -0.286 4.241 4.527 0.000 0.000 0.298 55 F C 2.192 178.120 175.800 0.213 0.000 1.112 55 F CA 2.364 60.463 58.000 0.165 0.000 1.212 55 F CB -0.609 38.505 39.000 0.189 0.000 0.975 55 F HN 0.374 nan 8.300 nan 0.000 0.476 56 Y N 1.096 121.336 120.300 -0.101 0.000 2.114 56 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 56 Y C 1.956 177.802 175.900 -0.089 0.000 1.165 56 Y CA 2.333 60.324 58.100 -0.182 0.000 1.148 56 Y CB -0.548 37.938 38.460 0.043 0.000 0.972 56 Y HN 0.162 nan 8.280 nan 0.000 0.504 57 L N -1.337 119.867 121.223 -0.032 0.000 2.056 57 L HA -0.174 4.166 4.340 0.000 0.000 0.207 57 L C 2.321 179.150 176.870 -0.068 0.000 1.078 57 L CA 0.948 55.757 54.840 -0.051 0.000 0.749 57 L CB -0.937 41.166 42.059 0.073 0.000 0.901 57 L HN 0.079 nan 8.230 nan 0.000 0.433 58 V N -0.720 119.155 119.914 -0.066 0.000 2.490 58 V HA -0.308 3.812 4.120 0.000 0.000 0.250 58 V C 2.293 178.370 176.094 -0.029 0.000 1.061 58 V CA 1.735 64.034 62.300 -0.002 0.000 1.064 58 V CB -0.678 31.163 31.823 0.031 0.000 0.670 58 V HN 0.424 nan 8.190 nan 0.000 0.461 59 Y N 1.286 121.310 120.300 -0.459 0.000 2.114 59 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 59 Y C 2.904 178.602 175.900 -0.337 0.000 1.143 59 Y CA 2.492 60.289 58.100 -0.506 0.000 1.135 59 Y CB -0.549 37.327 38.460 -0.973 0.000 0.980 59 Y HN 0.242 nan 8.280 nan 0.000 0.499 60 T N -0.637 113.659 114.554 -0.429 0.000 2.857 60 T HA -0.237 4.113 4.350 0.000 0.000 0.266 60 T C 1.582 176.144 174.700 -0.229 0.000 1.048 60 T CA 1.513 63.352 62.100 -0.436 0.000 1.139 60 T CB -0.806 67.801 68.868 -0.435 0.000 0.874 60 T HN 0.655 nan 8.240 nan 0.000 0.455 61 W N 1.598 122.752 121.300 -0.242 0.000 2.315 61 W HA -0.054 4.606 4.660 0.000 0.000 0.323 61 W C 2.458 178.886 176.519 -0.153 0.000 1.233 61 W CA 2.094 59.345 57.345 -0.157 0.000 1.267 61 W CB -0.902 28.492 29.460 -0.108 0.000 1.160 61 W HN 0.314 nan 8.180 nan 0.000 0.474 62 G N -1.180 107.558 108.800 -0.103 0.000 2.418 62 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 62 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 62 G C 1.385 176.075 174.900 -0.350 0.000 1.158 62 G CA 1.653 46.604 45.100 -0.249 0.000 0.771 62 G HN 0.307 nan 8.290 nan 0.000 0.545 63 T N 0.260 114.585 114.554 -0.381 0.000 2.759 63 T HA -0.152 4.198 4.350 0.000 0.000 0.269 63 T C 2.273 176.841 174.700 -0.220 0.000 1.042 63 T CA 1.603 63.510 62.100 -0.322 0.000 1.140 63 T CB -0.132 68.413 68.868 -0.538 0.000 0.864 63 T HN 0.354 nan 8.240 nan 0.000 0.455 64 Q N -0.014 119.588 119.800 -0.330 0.000 2.123 64 Q HA -0.079 4.261 4.340 0.000 0.000 0.196 64 Q C 2.435 178.219 176.000 -0.359 0.000 0.958 64 Q CA 0.990 56.614 55.803 -0.297 0.000 0.841 64 Q CB 0.001 28.570 28.738 -0.281 0.000 0.915 64 Q HN 0.368 nan 8.270 nan 0.000 0.455 65 E N 0.298 120.125 120.200 -0.621 0.000 2.118 65 E HA -0.212 4.138 4.350 0.000 0.000 0.195 65 E C 1.498 177.910 176.600 -0.315 0.000 0.992 65 E CA 1.222 57.253 56.400 -0.615 0.000 0.804 65 E CB -0.430 28.546 29.700 -1.208 0.000 0.741 65 E HN 0.362 nan 8.360 nan 0.000 0.458 66 F N 1.135 120.859 119.950 -0.377 0.000 2.126 66 F HA -0.119 4.408 4.527 0.000 0.000 0.299 66 F C 2.144 177.837 175.800 -0.179 0.000 1.096 66 F CA 2.058 59.919 58.000 -0.233 0.000 1.255 66 F CB -0.157 38.723 39.000 -0.201 0.000 0.997 66 F HN 0.092 nan 8.300 nan 0.000 0.479 67 E N -0.059 119.965 120.200 -0.294 0.000 2.086 67 E HA -0.142 4.208 4.350 0.000 0.000 0.190 67 E C 2.211 178.645 176.600 -0.276 0.000 0.975 67 E CA 0.519 56.719 56.400 -0.333 0.000 0.813 67 E CB 0.007 29.619 29.700 -0.147 0.000 0.768 67 E HN 0.377 nan 8.360 nan 0.000 0.457 68 K N 0.278 120.547 120.400 -0.218 0.000 2.113 68 K HA -0.145 4.175 4.320 0.000 0.000 0.208 68 K C 2.255 178.745 176.600 -0.183 0.000 1.047 68 K CA 1.290 57.470 56.287 -0.178 0.000 0.928 68 K CB -0.202 32.203 32.500 -0.157 0.000 0.716 68 K HN -0.064 nan 8.250 nan 0.000 0.446 69 S N 0.512 116.077 115.700 -0.225 0.000 2.423 69 S HA -0.039 4.431 4.470 0.000 0.000 0.231 69 S C 0.532 175.018 174.600 -0.191 0.000 1.014 69 S CA 0.929 59.017 58.200 -0.186 0.000 0.965 69 S CB 0.152 63.248 63.200 -0.173 0.000 0.785 69 S HN 0.146 nan 8.310 nan 0.000 0.495 70 K N 1.712 121.955 120.400 -0.262 0.000 2.403 70 K HA 0.396 4.716 4.320 0.000 0.000 0.235 70 K C -0.663 175.832 176.600 -0.174 0.000 1.142 70 K CA -0.061 56.075 56.287 -0.253 0.000 1.114 70 K CB 0.428 32.684 32.500 -0.407 0.000 1.777 70 K HN 0.155 nan 8.250 nan 0.000 0.424 71 R N 0.358 120.783 120.500 -0.124 0.000 4.106 71 R HA 0.135 4.475 4.340 0.000 0.000 0.252 71 R C -1.351 174.905 176.300 -0.074 0.000 0.977 71 R CA -0.608 55.433 56.100 -0.098 0.000 1.118 71 R CB 1.027 31.261 30.300 -0.110 0.000 1.237 71 R HN 0.041 nan 8.270 nan 0.000 0.587 72 K N 0.648 121.013 120.400 -0.057 0.000 2.263 72 K HA 0.488 4.808 4.320 0.000 0.000 0.249 72 K C -0.450 176.127 176.600 -0.037 0.000 1.076 72 K CA -0.674 55.587 56.287 -0.044 0.000 0.884 72 K CB 1.701 34.180 32.500 -0.036 0.000 1.394 72 K HN 0.546 nan 8.250 nan 0.000 0.476 73 N N -0.222 118.460 118.700 -0.029 0.000 3.420 73 N HA 0.246 4.986 4.740 0.000 0.000 0.211 73 N C -1.930 173.568 175.510 -0.019 0.000 1.201 73 N CA 0.017 53.053 53.050 -0.024 0.000 1.134 73 N CB -0.280 38.194 38.487 -0.022 0.000 1.366 73 N HN 0.354 nan 8.380 nan 0.000 0.606 74 P HA 0.496 nan 4.420 nan 0.000 0.280 74 P C -0.714 176.578 177.300 -0.014 0.000 1.272 74 P CA -0.046 63.046 63.100 -0.014 0.000 0.819 74 P CB 0.735 32.429 31.700 -0.011 0.000 1.122 75 A N 0.000 122.813 122.820 -0.012 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 75 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486