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 1yea_1_A DATA FIRST_RESID -9 DATA SEQUENCE AKESTGFKPX GSAKKGATLF KTRCQQCHTI EEGGPNKVGP NLHGIFGRHS DATA SEQUENCE GQVKGYSYTD ANINKNVKWD EDSMSEYLTN PXKYIPGTKM AFAGLKKEKD DATA SEQUENCE RNDLITYMTK AAK 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 -9 A HA 0.000 nan 4.320 nan 0.000 0.244 -9 A C 0.000 177.627 177.584 0.072 0.000 1.274 -9 A CA 0.000 52.083 52.037 0.076 0.000 0.836 -9 A CB 0.000 19.042 19.000 0.070 0.000 0.831 -8 K N 1.361 121.803 120.400 0.070 0.000 2.020 -8 K HA -0.218 4.122 4.320 0.034 0.000 0.212 -8 K C 1.254 177.900 176.600 0.076 0.000 1.050 -8 K CA 2.268 58.600 56.287 0.075 0.000 0.929 -8 K CB -0.162 32.377 32.500 0.066 0.000 0.714 -8 K HN 0.692 nan 8.250 nan 0.000 0.443 -7 E N 0.571 120.807 120.200 0.060 0.000 2.070 -7 E HA -0.195 4.175 4.350 0.034 0.000 0.197 -7 E C 2.320 178.951 176.600 0.052 0.000 1.004 -7 E CA 1.523 57.954 56.400 0.051 0.000 0.805 -7 E CB -0.202 29.523 29.700 0.040 0.000 0.744 -7 E HN 0.332 nan 8.360 nan 0.000 0.451 -6 S N 0.236 115.967 115.700 0.052 0.000 2.359 -6 S HA -0.223 4.267 4.470 0.034 0.000 0.223 -6 S C 2.320 176.955 174.600 0.058 0.000 1.039 -6 S CA 2.119 60.349 58.200 0.049 0.000 1.042 -6 S CB -0.577 62.654 63.200 0.052 0.000 0.915 -6 S HN 0.572 nan 8.310 nan 0.000 0.439 -5 T N -0.716 113.883 114.554 0.074 0.000 2.580 -5 T HA -0.035 4.336 4.350 0.034 0.000 0.265 -5 T C 1.751 176.513 174.700 0.103 0.000 1.063 -5 T CA 1.641 63.800 62.100 0.098 0.000 1.170 -5 T CB -1.533 67.404 68.868 0.115 0.000 0.863 -5 T HN 0.976 nan 8.240 nan 0.000 0.418 -4 G N 1.797 110.661 108.800 0.107 0.000 2.283 -4 G HA2 -0.277 3.704 3.960 0.034 0.000 0.280 -4 G HA3 -0.277 3.704 3.960 0.034 0.000 0.280 -4 G C -0.030 174.919 174.900 0.081 0.000 1.029 -4 G CA 0.124 45.273 45.100 0.081 0.000 0.840 -4 G HN 1.075 nan 8.290 nan 0.000 0.505 -3 F N 0.757 120.716 119.950 0.015 0.000 2.537 -3 F HA 0.253 4.798 4.527 0.029 0.000 0.402 -3 F C 0.766 176.567 175.800 0.002 0.000 1.005 -3 F CA 0.679 58.687 58.000 0.013 0.000 1.203 -3 F CB 0.491 39.502 39.000 0.019 0.000 0.955 -3 F HN 0.431 nan 8.300 nan 0.000 0.547 -2 K N 8.380 128.229 120.400 -0.919 0.000 2.164 -2 K HA 0.605 4.945 4.320 0.034 0.000 0.258 -2 K C -2.924 172.997 176.600 -1.132 0.000 0.951 -2 K CA -1.981 53.828 56.287 -0.797 0.000 0.844 -2 K CB 1.765 34.048 32.500 -0.360 0.000 1.099 -2 K HN 0.335 nan 8.250 nan 0.000 0.435 2 S N 0.363 116.085 115.700 0.036 0.000 2.400 2 S HA 0.504 4.994 4.470 0.034 0.000 0.295 2 S C 1.540 176.190 174.600 0.084 0.000 1.113 2 S CA 0.706 58.934 58.200 0.046 0.000 1.064 2 S CB 0.570 63.789 63.200 0.032 0.000 0.990 2 S HN 1.608 nan 8.310 nan 0.000 0.502 3 A N 5.898 128.777 122.820 0.098 0.000 1.933 3 A HA -0.068 4.273 4.320 0.034 0.000 0.218 3 A C 2.135 179.823 177.584 0.173 0.000 1.175 3 A CA 1.576 53.713 52.037 0.167 0.000 0.628 3 A CB -0.454 18.625 19.000 0.132 0.000 0.814 3 A HN 0.818 nan 8.150 nan 0.000 0.444 4 K N -0.322 120.136 120.400 0.097 0.000 1.991 4 K HA -0.191 4.150 4.320 0.034 0.000 0.212 4 K C 2.183 178.796 176.600 0.022 0.000 1.049 4 K CA 2.067 58.391 56.287 0.061 0.000 0.932 4 K CB -0.180 32.342 32.500 0.037 0.000 0.717 4 K HN 0.393 nan 8.250 nan 0.000 0.441 5 K N -0.383 120.033 120.400 0.027 0.000 2.063 5 K HA -0.138 4.203 4.320 0.034 0.000 0.208 5 K C 2.014 178.611 176.600 -0.004 0.000 1.048 5 K CA 1.812 58.106 56.287 0.012 0.000 0.928 5 K CB -0.530 31.985 32.500 0.026 0.000 0.713 5 K HN 0.328 nan 8.250 nan 0.000 0.442 6 G N 0.037 108.858 108.800 0.035 0.000 2.421 6 G HA2 -0.284 3.697 3.960 0.034 0.000 0.216 6 G HA3 -0.284 3.697 3.960 0.034 0.000 0.216 6 G C 1.575 176.318 174.900 -0.263 0.000 1.171 6 G CA 1.009 46.132 45.100 0.039 0.000 0.775 6 G HN 0.439 nan 8.290 nan 0.000 0.543 7 A N 0.875 123.417 122.820 -0.465 0.000 1.884 7 A HA -0.191 4.150 4.320 0.034 0.000 0.219 7 A C 2.691 179.992 177.584 -0.472 0.000 1.197 7 A CA 3.465 54.906 52.037 -0.995 0.000 0.637 7 A CB -1.426 17.352 19.000 -0.370 0.000 0.827 7 A HN 0.679 nan 8.150 nan 0.000 0.450 8 T N -2.598 111.832 114.554 -0.206 0.000 2.867 8 T HA -0.042 4.328 4.350 0.034 0.000 0.268 8 T C 1.700 176.355 174.700 -0.075 0.000 1.057 8 T CA 1.444 63.482 62.100 -0.104 0.000 1.136 8 T CB -0.348 68.489 68.868 -0.052 0.000 0.874 8 T HN 0.156 nan 8.240 nan 0.000 0.466 9 L N -0.448 120.733 121.223 -0.070 0.000 2.217 9 L HA 0.290 4.651 4.340 0.034 0.000 0.211 9 L C 2.100 178.940 176.870 -0.050 0.000 1.107 9 L CA 0.951 55.770 54.840 -0.035 0.000 0.783 9 L CB -0.642 41.418 42.059 0.001 0.000 0.919 9 L HN 0.286 nan 8.230 nan 0.000 0.442 10 F N -0.008 119.811 119.950 -0.218 0.000 2.113 10 F HA -0.230 4.317 4.527 0.033 0.000 0.297 10 F C 2.555 178.268 175.800 -0.145 0.000 1.103 10 F CA 1.679 59.559 58.000 -0.200 0.000 1.248 10 F CB -0.125 38.739 39.000 -0.225 0.000 0.999 10 F HN -0.068 nan 8.300 nan 0.000 0.475 11 K N 0.286 120.730 120.400 0.073 0.000 2.057 11 K HA -0.148 4.192 4.320 0.034 0.000 0.206 11 K C 1.930 178.509 176.600 -0.035 0.000 1.050 11 K CA 2.056 58.369 56.287 0.044 0.000 0.935 11 K CB -0.907 31.610 32.500 0.028 0.000 0.715 11 K HN 0.446 nan 8.250 nan 0.000 0.439 12 T N -1.836 112.689 114.554 -0.050 0.000 3.113 12 T HA 0.130 4.501 4.350 0.034 0.000 0.256 12 T C 1.563 176.219 174.700 -0.073 0.000 1.131 12 T CA 0.227 62.301 62.100 -0.044 0.000 1.074 12 T CB 0.119 68.975 68.868 -0.021 0.000 0.944 12 T HN 0.241 nan 8.240 nan 0.000 0.516 13 R N -1.123 119.280 120.500 -0.163 0.000 2.576 13 R HA 0.344 4.705 4.340 0.034 0.000 0.237 13 R C 1.027 177.025 176.300 -0.503 0.000 0.917 13 R CA 0.372 56.317 56.100 -0.259 0.000 1.002 13 R CB 0.336 30.495 30.300 -0.234 0.000 1.428 13 R HN 0.386 nan 8.270 nan 0.000 0.603 14 C N 0.011 118.912 119.300 -0.665 0.000 3.637 14 C HA 0.144 4.624 4.460 0.034 0.000 0.439 14 C C 2.273 176.874 174.990 -0.648 0.000 1.443 14 C CA -0.348 58.153 59.018 -0.863 0.000 2.037 14 C CB 0.482 27.127 27.740 -1.826 0.000 2.957 14 C HN 0.453 nan 8.230 nan 0.000 0.669 15 Q N 1.785 121.292 119.800 -0.488 0.000 2.124 15 Q HA -0.273 4.087 4.340 0.034 0.000 0.202 15 Q C 2.188 178.167 176.000 -0.035 0.000 0.977 15 Q CA 1.728 57.502 55.803 -0.049 0.000 0.850 15 Q CB -0.313 28.488 28.738 0.106 0.000 0.901 15 Q HN 0.768 nan 8.270 nan 0.000 0.429 16 Q N -0.375 119.372 119.800 -0.087 0.000 2.133 16 Q HA -0.211 4.150 4.340 0.034 0.000 0.208 16 Q C 1.375 177.330 176.000 -0.075 0.000 0.991 16 Q CA 2.124 57.888 55.803 -0.064 0.000 0.867 16 Q CB -0.027 28.669 28.738 -0.070 0.000 0.911 16 Q HN 0.623 nan 8.270 nan 0.000 0.417 17 C N -0.536 118.689 119.300 -0.124 0.000 3.392 17 C HA 0.389 4.869 4.460 0.034 0.000 0.301 17 C C 0.285 175.103 174.990 -0.287 0.000 1.354 17 C CA -0.685 58.206 59.018 -0.211 0.000 1.732 17 C CB -0.508 27.054 27.740 -0.297 0.000 2.269 17 C HN 0.412 nan 8.230 nan 0.000 0.673 18 H N 0.142 119.169 119.070 -0.071 0.000 2.980 18 H HA 0.469 5.046 4.556 0.035 0.000 0.367 18 H C -0.644 174.815 175.328 0.217 0.000 1.206 18 H CA -0.024 56.046 56.048 0.037 0.000 1.126 18 H CB 1.882 31.672 29.762 0.048 0.000 1.838 18 H HN 0.172 nan 8.280 nan 0.000 0.552 19 T N -1.262 113.491 114.554 0.332 0.000 2.912 19 T HA 0.520 4.890 4.350 0.034 0.000 0.288 19 T C 0.552 175.360 174.700 0.179 0.000 1.030 19 T CA -0.729 61.509 62.100 0.229 0.000 1.020 19 T CB 1.953 70.888 68.868 0.112 0.000 1.056 19 T HN 0.627 nan 8.240 nan 0.000 0.480 20 I N -0.472 120.115 120.570 0.028 0.000 4.592 20 I HA 0.203 4.393 4.170 0.034 0.000 0.329 20 I C -0.302 175.859 176.117 0.072 0.000 1.309 20 I CA -0.450 60.822 61.300 -0.048 0.000 1.243 20 I CB 0.471 38.239 38.000 -0.387 0.000 1.241 20 I HN 0.696 nan 8.210 nan 0.000 0.434 21 E N 2.744 122.959 120.200 0.026 0.000 2.442 21 E HA -0.076 4.295 4.350 0.034 0.000 0.262 21 E C 0.254 176.734 176.600 -0.200 0.000 1.004 21 E CA 0.127 56.508 56.400 -0.031 0.000 0.928 21 E CB 0.169 29.835 29.700 -0.057 0.000 0.937 21 E HN 0.058 nan 8.360 nan 0.000 0.446 22 E N 1.632 121.418 120.200 -0.690 0.000 2.465 22 E HA 0.036 4.407 4.350 0.034 0.000 0.260 22 E C 0.803 177.213 176.600 -0.317 0.000 0.980 22 E CA 1.005 56.849 56.400 -0.927 0.000 0.927 22 E CB 0.367 29.547 29.700 -0.867 0.000 0.934 22 E HN 0.737 nan 8.360 nan 0.000 0.459 23 G N 3.305 112.000 108.800 -0.175 0.000 2.153 23 G HA2 -0.254 3.727 3.960 0.034 0.000 0.252 23 G HA3 -0.254 3.727 3.960 0.034 0.000 0.252 23 G C 0.572 175.443 174.900 -0.049 0.000 0.994 23 G CA 0.349 45.400 45.100 -0.082 0.000 0.698 23 G HN 0.792 nan 8.290 nan 0.000 0.521 24 G N -0.026 108.751 108.800 -0.039 0.000 2.599 24 G HA2 0.686 4.667 3.960 0.034 0.000 0.264 24 G HA3 0.686 4.667 3.960 0.034 0.000 0.264 24 G C -1.576 173.333 174.900 0.014 0.000 1.200 24 G CA -0.357 44.740 45.100 -0.004 0.000 0.896 24 G HN 0.345 nan 8.290 nan 0.000 0.536 25 P HA 0.263 nan 4.420 nan 0.000 0.283 25 P C -0.559 176.762 177.300 0.035 0.000 1.278 25 P CA -0.920 62.197 63.100 0.029 0.000 0.834 25 P CB 1.472 33.187 31.700 0.025 0.000 1.150 26 N N 0.531 119.258 118.700 0.046 0.000 2.317 26 N HA 0.210 4.971 4.740 0.034 0.000 0.245 26 N C 0.565 176.098 175.510 0.038 0.000 1.294 26 N CA 0.136 53.214 53.050 0.047 0.000 0.924 26 N CB 0.656 39.231 38.487 0.147 0.000 1.186 26 N HN 0.441 nan 8.380 nan 0.000 0.495 27 K N -0.891 119.522 120.400 0.021 0.000 1.698 27 K HA 0.233 4.574 4.320 0.034 0.000 0.273 27 K C 1.189 177.791 176.600 0.004 0.000 0.736 27 K CA -0.667 55.622 56.287 0.002 0.000 0.426 27 K CB -0.170 32.316 32.500 -0.023 0.000 2.492 27 K HN -0.030 nan 8.250 nan 0.000 0.860 28 V N 1.537 121.417 119.914 -0.057 0.000 2.287 28 V HA -0.134 4.007 4.120 0.034 0.000 0.248 28 V C 1.210 177.272 176.094 -0.053 0.000 1.053 28 V CA 2.169 64.441 62.300 -0.048 0.000 1.027 28 V CB -0.548 31.228 31.823 -0.079 0.000 0.646 28 V HN 0.699 nan 8.190 nan 0.000 0.447 29 G N -0.128 108.466 108.800 -0.344 0.000 2.509 29 G HA2 0.592 4.572 3.960 0.034 0.000 0.328 29 G HA3 0.592 4.572 3.960 0.034 0.000 0.328 29 G C -2.875 171.655 174.900 -0.617 0.000 1.194 29 G CA -1.197 43.496 45.100 -0.679 0.000 0.967 29 G HN 0.204 nan 8.290 nan 0.000 0.488 30 P HA 0.105 nan 4.420 nan 0.000 0.279 30 P C -0.485 176.767 177.300 -0.080 0.000 1.252 30 P CA -0.764 61.977 63.100 -0.598 0.000 0.811 30 P CB 1.281 32.440 31.700 -0.903 0.000 1.035 31 N N 1.990 120.672 118.700 -0.030 0.000 2.458 31 N HA -0.003 4.758 4.740 0.034 0.000 0.258 31 N C 0.730 176.272 175.510 0.053 0.000 1.219 31 N CA 0.159 53.245 53.050 0.058 0.000 0.902 31 N CB 0.297 38.816 38.487 0.053 0.000 1.076 31 N HN 0.359 nan 8.380 nan 0.000 0.455 32 L N 2.056 123.317 121.223 0.063 0.000 2.567 32 L HA 0.065 4.426 4.340 0.034 0.000 0.225 32 L C 0.717 177.573 176.870 -0.024 0.000 1.119 32 L CA -0.239 54.582 54.840 -0.032 0.000 0.871 32 L CB -0.612 41.396 42.059 -0.084 0.000 1.036 32 L HN 0.619 nan 8.230 nan 0.000 0.459 33 H N 0.484 119.522 119.070 -0.053 0.000 3.064 33 H HA 0.159 4.736 4.556 0.036 0.000 0.329 33 H C 1.277 176.586 175.328 -0.031 0.000 1.020 33 H CA 1.275 57.295 56.048 -0.048 0.000 1.402 33 H CB 0.582 30.321 29.762 -0.038 0.000 1.379 33 H HN 0.274 nan 8.280 nan 0.000 0.594 34 G N 3.858 112.558 108.800 -0.167 0.000 2.179 34 G HA2 -0.371 3.610 3.960 0.034 0.000 0.260 34 G HA3 -0.371 3.610 3.960 0.034 0.000 0.260 34 G C 1.198 176.057 174.900 -0.068 0.000 0.977 34 G CA 0.534 45.594 45.100 -0.067 0.000 0.641 34 G HN 0.683 nan 8.290 nan 0.000 0.533 35 I N 0.132 120.606 120.570 -0.160 0.000 2.087 35 I HA -0.115 4.076 4.170 0.034 0.000 0.240 35 I C 2.505 178.451 176.117 -0.285 0.000 1.054 35 I CA 2.596 63.719 61.300 -0.295 0.000 1.311 35 I CB -0.335 37.338 38.000 -0.545 0.000 1.024 35 I HN 0.216 nan 8.210 nan 0.000 0.402 36 F N 0.924 120.844 119.950 -0.050 0.000 2.192 36 F HA -0.133 4.412 4.527 0.030 0.000 0.301 36 F C 2.270 178.063 175.800 -0.011 0.000 1.079 36 F CA 1.398 59.386 58.000 -0.020 0.000 1.303 36 F CB -1.271 37.684 39.000 -0.075 0.000 1.024 36 F HN 0.213 nan 8.300 nan 0.000 0.494 37 G N -0.041 108.811 108.800 0.086 0.000 3.496 37 G HA2 0.257 4.237 3.960 0.034 0.000 0.273 37 G HA3 0.257 4.237 3.960 0.034 0.000 0.273 37 G C 0.265 175.180 174.900 0.026 0.000 1.279 37 G CA -0.286 44.845 45.100 0.050 0.000 1.041 37 G HN 0.280 nan 8.290 nan 0.000 0.539 38 R N -1.293 119.217 120.500 0.017 0.000 2.752 38 R HA 0.439 4.799 4.340 0.034 0.000 0.271 38 R C -1.561 174.735 176.300 -0.007 0.000 1.026 38 R CA -0.747 55.375 56.100 0.036 0.000 0.901 38 R CB 0.981 31.329 30.300 0.080 0.000 1.243 38 R HN 0.183 nan 8.270 nan 0.000 0.463 39 H N -0.045 119.031 119.070 0.009 0.000 2.500 39 H HA 0.285 4.860 4.556 0.032 0.000 0.351 39 H C -0.070 175.238 175.328 -0.034 0.000 1.281 39 H CA 0.597 56.567 56.048 -0.131 0.000 1.368 39 H CB 1.385 31.055 29.762 -0.155 0.000 1.616 39 H HN 0.703 nan 8.280 nan 0.000 0.591 40 S N -0.006 115.668 115.700 -0.043 0.000 2.585 40 S HA 0.317 4.808 4.470 0.034 0.000 0.273 40 S C 0.986 175.509 174.600 -0.128 0.000 1.339 40 S CA -0.203 58.101 58.200 0.173 0.000 1.028 40 S CB 0.604 63.850 63.200 0.077 0.000 0.906 40 S HN 1.167 nan 8.310 nan 0.000 0.528 41 G N 1.658 110.166 108.800 -0.488 0.000 2.314 41 G HA2 -0.196 3.785 3.960 0.034 0.000 0.292 41 G HA3 -0.196 3.785 3.960 0.034 0.000 0.292 41 G C 0.240 174.801 174.900 -0.564 0.000 1.059 41 G CA 0.429 44.811 45.100 -1.197 0.000 0.982 41 G HN 0.766 nan 8.290 nan 0.000 0.505 42 Q N -1.643 118.052 119.800 -0.174 0.000 2.126 42 Q HA 0.184 4.545 4.340 0.034 0.000 0.233 42 Q C 0.961 177.079 176.000 0.197 0.000 0.788 42 Q CA -0.072 55.764 55.803 0.056 0.000 0.968 42 Q CB 1.402 30.163 28.738 0.038 0.000 1.163 42 Q HN 0.462 nan 8.270 nan 0.000 0.471 43 V N 5.190 125.294 119.914 0.316 0.000 2.540 43 V HA -0.046 4.095 4.120 0.034 0.000 0.297 43 V C 0.620 176.895 176.094 0.301 0.000 1.024 43 V CA 0.105 62.566 62.300 0.269 0.000 1.105 43 V CB -0.117 31.847 31.823 0.235 0.000 0.938 43 V HN 0.172 nan 8.190 nan 0.000 0.482 44 K N 4.291 124.806 120.400 0.191 0.000 2.401 44 K HA 0.291 4.632 4.320 0.034 0.000 0.278 44 K C 0.938 177.624 176.600 0.142 0.000 1.018 44 K CA 0.331 56.708 56.287 0.151 0.000 0.981 44 K CB 0.013 32.573 32.500 0.099 0.000 0.933 44 K HN 1.234 nan 8.250 nan 0.000 0.477 45 G N 1.356 110.229 108.800 0.121 0.000 2.179 45 G HA2 -0.324 3.657 3.960 0.034 0.000 0.260 45 G HA3 -0.324 3.657 3.960 0.034 0.000 0.260 45 G C -0.492 174.451 174.900 0.072 0.000 0.977 45 G CA 0.580 45.728 45.100 0.080 0.000 0.641 45 G HN 0.754 nan 8.290 nan 0.000 0.533 46 Y N 2.017 122.306 120.300 -0.018 0.000 2.334 46 Y HA 0.577 5.147 4.550 0.034 0.000 0.328 46 Y C 0.569 176.370 175.900 -0.166 0.000 1.130 46 Y CA -0.814 57.193 58.100 -0.155 0.000 1.163 46 Y CB 1.665 39.931 38.460 -0.324 0.000 1.207 46 Y HN 0.481 nan 8.280 nan 0.000 0.471 47 S N 6.076 121.084 115.700 -1.154 0.000 2.423 47 S HA 0.447 4.938 4.470 0.034 0.000 0.317 47 S C -1.271 172.974 174.600 -0.592 0.000 1.065 47 S CA -0.489 57.364 58.200 -0.580 0.000 1.111 47 S CB -0.508 62.478 63.200 -0.356 0.000 0.968 47 S HN 0.571 nan 8.310 nan 0.000 0.474 48 Y N 1.979 122.254 120.300 -0.041 0.000 2.374 48 Y HA 0.453 5.024 4.550 0.035 0.000 0.322 48 Y C 1.640 177.578 175.900 0.064 0.000 1.275 48 Y CA -0.593 57.592 58.100 0.141 0.000 1.307 48 Y CB 0.862 39.455 38.460 0.222 0.000 1.282 48 Y HN 0.762 nan 8.280 nan 0.000 0.509 49 T N -2.923 111.803 114.554 0.288 0.000 2.860 49 T HA 0.069 4.439 4.350 0.034 0.000 0.299 49 T C 0.350 175.140 174.700 0.150 0.000 1.045 49 T CA -0.386 61.815 62.100 0.168 0.000 1.071 49 T CB 0.643 69.606 68.868 0.158 0.000 0.985 49 T HN 0.647 nan 8.240 nan 0.000 0.537 50 D N 0.942 121.396 120.400 0.091 0.000 2.178 50 D HA 0.028 4.689 4.640 0.034 0.000 0.201 50 D C 2.292 178.623 176.300 0.050 0.000 0.980 50 D CA 1.442 55.478 54.000 0.060 0.000 0.842 50 D CB -0.344 40.478 40.800 0.037 0.000 0.948 50 D HN 0.726 nan 8.370 nan 0.000 0.472 51 A N 1.132 123.993 122.820 0.069 0.000 1.883 51 A HA -0.280 4.060 4.320 0.034 0.000 0.217 51 A C 2.060 179.676 177.584 0.054 0.000 1.186 51 A CA 1.792 53.866 52.037 0.062 0.000 0.624 51 A CB -0.684 18.367 19.000 0.084 0.000 0.822 51 A HN 0.248 nan 8.150 nan 0.000 0.444 52 N N 0.052 118.812 118.700 0.100 0.000 2.135 52 N HA -0.090 4.671 4.740 0.034 0.000 0.186 52 N C 1.729 177.221 175.510 -0.031 0.000 1.027 52 N CA 1.621 54.722 53.050 0.084 0.000 0.849 52 N CB -0.345 38.277 38.487 0.224 0.000 1.002 52 N HN 0.453 nan 8.380 nan 0.000 0.425 53 I N 1.559 122.110 120.570 -0.032 0.000 2.127 53 I HA -0.289 3.901 4.170 0.034 0.000 0.241 53 I C 1.898 177.962 176.117 -0.089 0.000 1.075 53 I CA 1.086 62.328 61.300 -0.095 0.000 1.334 53 I CB -0.322 37.654 38.000 -0.040 0.000 1.040 53 I HN 0.164 nan 8.210 nan 0.000 0.405 54 N N 0.464 119.130 118.700 -0.056 0.000 2.289 54 N HA -0.219 4.542 4.740 0.034 0.000 0.184 54 N C 1.745 177.198 175.510 -0.094 0.000 1.016 54 N CA 0.958 53.969 53.050 -0.064 0.000 0.872 54 N CB -0.240 38.225 38.487 -0.037 0.000 0.973 54 N HN 0.196 nan 8.380 nan 0.000 0.433 55 K N 1.430 121.767 120.400 -0.104 0.000 2.211 55 K HA -0.080 4.261 4.320 0.034 0.000 0.203 55 K C 0.141 176.619 176.600 -0.202 0.000 1.050 55 K CA 0.395 56.588 56.287 -0.158 0.000 0.945 55 K CB -0.328 32.082 32.500 -0.150 0.000 0.732 55 K HN 0.006 nan 8.250 nan 0.000 0.451 56 N N 0.085 118.674 118.700 -0.184 0.000 2.707 56 N HA -0.159 4.601 4.740 0.034 0.000 0.253 56 N C -1.410 174.021 175.510 -0.132 0.000 0.998 56 N CA 0.818 53.762 53.050 -0.177 0.000 0.751 56 N CB -1.299 37.063 38.487 -0.208 0.000 0.920 56 N HN 0.067 nan 8.380 nan 0.000 0.539 57 V N 0.917 120.603 119.914 -0.380 0.000 2.637 57 V HA 0.073 4.214 4.120 0.034 0.000 0.296 57 V C 1.014 176.644 176.094 -0.773 0.000 1.046 57 V CA -0.110 61.762 62.300 -0.714 0.000 1.066 57 V CB 1.170 32.110 31.823 -1.472 0.000 0.968 57 V HN 0.163 nan 8.190 nan 0.000 0.483 58 K N 4.352 124.363 120.400 -0.647 0.000 2.266 58 K HA 0.236 4.576 4.320 0.034 0.000 0.274 58 K C -1.007 175.302 176.600 -0.485 0.000 1.090 58 K CA -0.148 55.641 56.287 -0.831 0.000 0.925 58 K CB 0.530 32.657 32.500 -0.621 0.000 1.225 58 K HN 0.648 nan 8.250 nan 0.000 0.458 59 W N 4.132 125.285 121.300 -0.245 0.000 2.565 59 W HA -0.021 4.661 4.660 0.037 0.000 0.325 59 W C 0.703 177.180 176.519 -0.070 0.000 1.408 59 W CA -0.250 56.975 57.345 -0.199 0.000 1.350 59 W CB 0.244 29.492 29.460 -0.353 0.000 1.426 59 W HN 0.625 nan 8.180 nan 0.000 0.538 60 D N 0.313 120.884 120.400 0.285 0.000 2.712 60 D HA 0.249 4.910 4.640 0.034 0.000 0.252 60 D C 0.382 176.908 176.300 0.377 0.000 1.123 60 D CA -0.597 53.587 54.000 0.307 0.000 1.109 60 D CB 0.704 41.574 40.800 0.117 0.000 1.313 60 D HN 0.237 nan 8.370 nan 0.000 0.629 61 E N -1.005 119.254 120.200 0.099 0.000 2.318 61 E HA 0.070 4.441 4.350 0.034 0.000 0.193 61 E C 0.642 177.175 176.600 -0.110 0.000 0.998 61 E CA 0.675 56.987 56.400 -0.147 0.000 0.859 61 E CB 0.043 29.252 29.700 -0.818 0.000 0.812 61 E HN 0.417 nan 8.360 nan 0.000 0.492 62 D N -0.439 119.962 120.400 0.002 0.000 2.162 62 D HA -0.072 4.589 4.640 0.034 0.000 0.203 62 D C 1.747 178.084 176.300 0.061 0.000 0.967 62 D CA 0.795 54.828 54.000 0.056 0.000 0.840 62 D CB -0.232 40.613 40.800 0.074 0.000 0.972 62 D HN -0.061 nan 8.370 nan 0.000 0.482 63 S N -0.005 115.754 115.700 0.099 0.000 2.343 63 S HA -0.179 4.311 4.470 0.034 0.000 0.219 63 S C 1.837 176.524 174.600 0.145 0.000 1.033 63 S CA 1.130 59.409 58.200 0.132 0.000 1.014 63 S CB -0.253 63.077 63.200 0.217 0.000 0.915 63 S HN 0.108 nan 8.310 nan 0.000 0.435 64 M N 1.262 121.028 119.600 0.275 0.000 2.144 64 M HA -0.058 4.443 4.480 0.034 0.000 0.260 64 M C 2.171 178.540 176.300 0.115 0.000 1.067 64 M CA 1.677 57.106 55.300 0.214 0.000 1.095 64 M CB -0.808 31.900 32.600 0.179 0.000 1.365 64 M HN 0.282 nan 8.290 nan 0.000 0.406 65 S N -0.647 115.091 115.700 0.064 0.000 2.355 65 S HA -0.179 4.312 4.470 0.034 0.000 0.222 65 S C 1.895 176.495 174.600 -0.001 0.000 1.031 65 S CA 1.744 59.976 58.200 0.054 0.000 0.993 65 S CB -0.302 62.955 63.200 0.095 0.000 0.859 65 S HN 0.657 nan 8.310 nan 0.000 0.453 66 E N -0.422 119.720 120.200 -0.096 0.000 2.017 66 E HA -0.192 4.178 4.350 0.034 0.000 0.193 66 E C 1.862 178.333 176.600 -0.215 0.000 0.997 66 E CA 1.623 57.906 56.400 -0.194 0.000 0.804 66 E CB -0.469 28.946 29.700 -0.474 0.000 0.757 66 E HN 0.708 nan 8.360 nan 0.000 0.448 67 Y N 0.819 120.790 120.300 -0.548 0.000 2.139 67 Y HA -0.263 4.304 4.550 0.029 0.000 0.282 67 Y C 1.768 177.670 175.900 0.004 0.000 1.179 67 Y CA 1.742 59.721 58.100 -0.203 0.000 1.161 67 Y CB 0.005 38.515 38.460 0.084 0.000 0.970 67 Y HN 0.073 nan 8.280 nan 0.000 0.511 68 L N -0.947 120.249 121.223 -0.045 0.000 2.395 68 L HA -0.121 4.240 4.340 0.034 0.000 0.218 68 L C 2.028 178.883 176.870 -0.024 0.000 1.130 68 L CA 1.196 56.005 54.840 -0.051 0.000 0.826 68 L CB -0.697 41.390 42.059 0.047 0.000 0.941 68 L HN 0.215 nan 8.230 nan 0.000 0.451 69 T N -1.099 113.436 114.554 -0.032 0.000 2.951 69 T HA -0.059 4.311 4.350 0.034 0.000 0.268 69 T C 0.942 175.606 174.700 -0.059 0.000 1.073 69 T CA 0.805 62.887 62.100 -0.030 0.000 1.134 69 T CB -0.058 68.806 68.868 -0.006 0.000 0.884 69 T HN 0.216 nan 8.240 nan 0.000 0.479 70 N N 1.000 119.665 118.700 -0.058 0.000 3.357 70 N HA 0.146 4.906 4.740 0.034 0.000 0.206 70 N C -3.254 172.251 175.510 -0.008 0.000 1.458 70 N CA -0.752 52.272 53.050 -0.044 0.000 0.776 70 N CB 1.768 40.254 38.487 -0.002 0.000 1.626 70 N HN -0.012 nan 8.380 nan 0.000 0.644 74 Y N 1.180 121.580 120.300 0.167 0.000 2.337 74 Y HA 0.421 4.981 4.550 0.017 0.000 0.293 74 Y C 0.040 176.074 175.900 0.222 0.000 1.123 74 Y CA 1.270 59.505 58.100 0.226 0.000 1.201 74 Y CB 0.535 39.212 38.460 0.362 0.000 1.011 74 Y HN 0.028 nan 8.280 nan 0.000 0.545 75 I N 2.178 122.946 120.570 0.331 0.000 2.698 75 I HA 0.275 4.466 4.170 0.034 0.000 0.276 75 I C -2.638 173.582 176.117 0.172 0.000 1.166 75 I CA -2.090 59.333 61.300 0.204 0.000 1.101 75 I CB 1.195 39.375 38.000 0.300 0.000 1.305 75 I HN -0.124 nan 8.210 nan 0.000 0.526 76 P HA 0.148 nan 4.420 nan 0.000 0.264 76 P C 1.046 178.397 177.300 0.085 0.000 1.193 76 P CA 0.777 63.928 63.100 0.086 0.000 0.763 76 P CB 0.842 32.575 31.700 0.055 0.000 0.810 77 G N 1.480 110.334 108.800 0.090 0.000 2.254 77 G HA2 -0.235 3.745 3.960 0.034 0.000 0.225 77 G HA3 -0.235 3.745 3.960 0.034 0.000 0.225 77 G C 0.578 175.549 174.900 0.119 0.000 1.003 77 G CA 0.145 45.297 45.100 0.088 0.000 0.622 77 G HN 0.781 nan 8.290 nan 0.000 0.507 78 T N 1.056 115.707 114.554 0.161 0.000 2.906 78 T HA 0.358 4.728 4.350 0.034 0.000 0.320 78 T C 1.614 176.419 174.700 0.174 0.000 1.088 78 T CA 1.366 63.591 62.100 0.209 0.000 1.120 78 T CB 0.632 69.688 68.868 0.312 0.000 1.000 78 T HN 0.665 nan 8.240 nan 0.000 0.550 79 K N 4.310 124.817 120.400 0.179 0.000 2.374 79 K HA 0.168 4.508 4.320 0.034 0.000 0.196 79 K C 0.899 177.585 176.600 0.143 0.000 1.023 79 K CA -0.227 56.142 56.287 0.138 0.000 1.103 79 K CB 0.069 32.639 32.500 0.116 0.000 0.848 79 K HN 0.634 nan 8.250 nan 0.000 0.528 80 M N 2.415 122.131 119.600 0.193 0.000 2.246 80 M HA 0.124 4.625 4.480 0.034 0.000 0.350 80 M C -0.872 175.516 176.300 0.146 0.000 1.406 80 M CA 0.124 55.532 55.300 0.180 0.000 1.089 80 M CB 0.747 33.503 32.600 0.259 0.000 1.782 80 M HN 0.249 nan 8.290 nan 0.000 0.457 81 A N 7.053 129.948 122.820 0.124 0.000 2.277 81 A HA 0.694 5.034 4.320 0.034 0.000 0.318 81 A C -1.325 176.375 177.584 0.193 0.000 1.339 81 A CA -0.451 51.656 52.037 0.116 0.000 0.875 81 A CB 0.129 19.173 19.000 0.073 0.000 1.158 81 A HN 0.908 nan 8.150 nan 0.000 0.514 82 F N 1.934 121.867 119.950 -0.029 0.000 2.656 82 F HA 0.453 5.000 4.527 0.032 0.000 0.326 82 F C 0.635 176.399 175.800 -0.061 0.000 1.109 82 F CA 0.017 57.986 58.000 -0.051 0.000 1.086 82 F CB 0.759 39.719 39.000 -0.068 0.000 1.324 82 F HN 0.575 nan 8.300 nan 0.000 0.511 83 A N 3.874 126.335 122.820 -0.599 0.000 1.978 83 A HA 0.433 4.773 4.320 0.034 0.000 0.220 83 A C 1.342 178.554 177.584 -0.621 0.000 1.170 83 A CA 1.599 53.334 52.037 -0.504 0.000 0.636 83 A CB -1.233 17.525 19.000 -0.404 0.000 0.810 83 A HN 2.297 nan 8.150 nan 0.000 0.448 84 G N -2.755 105.279 108.800 -1.277 0.000 2.497 84 G HA2 0.101 4.082 3.960 0.034 0.000 0.686 84 G HA3 0.101 4.082 3.960 0.034 0.000 0.686 84 G C -0.822 173.828 174.900 -0.417 0.000 1.288 84 G CA -0.490 44.269 45.100 -0.568 0.000 0.899 84 G HN 0.626 nan 8.290 nan 0.000 0.608 85 L N 1.473 122.672 121.223 -0.041 0.000 2.264 85 L HA 0.373 4.734 4.340 0.034 0.000 0.287 85 L C 1.528 178.394 176.870 -0.006 0.000 1.039 85 L CA -1.058 53.801 54.840 0.030 0.000 0.829 85 L CB 1.317 43.463 42.059 0.145 0.000 1.211 85 L HN 0.557 nan 8.230 nan 0.000 0.427 86 K N 1.924 122.303 120.400 -0.034 0.000 2.062 86 K HA 0.010 4.351 4.320 0.034 0.000 0.205 86 K C 0.319 176.919 176.600 0.001 0.000 1.051 86 K CA 0.976 57.248 56.287 -0.024 0.000 0.941 86 K CB -0.008 32.469 32.500 -0.038 0.000 0.719 86 K HN 0.410 nan 8.250 nan 0.000 0.440 87 K N 1.870 122.275 120.400 0.009 0.000 2.339 87 K HA 0.022 4.362 4.320 0.034 0.000 0.286 87 K C 1.065 177.685 176.600 0.033 0.000 1.050 87 K CA -0.016 56.282 56.287 0.017 0.000 0.956 87 K CB 1.063 33.574 32.500 0.017 0.000 0.990 87 K HN 0.097 nan 8.250 nan 0.000 0.475 88 E N 3.785 124.005 120.200 0.033 0.000 2.085 88 E HA -0.285 4.086 4.350 0.034 0.000 0.194 88 E C 1.390 178.021 176.600 0.052 0.000 0.994 88 E CA 1.695 58.123 56.400 0.047 0.000 0.801 88 E CB 0.233 29.954 29.700 0.034 0.000 0.743 88 E HN 0.556 nan 8.360 nan 0.000 0.453 89 K N 0.283 120.703 120.400 0.033 0.000 2.032 89 K HA -0.201 4.140 4.320 0.034 0.000 0.209 89 K C 1.671 178.300 176.600 0.050 0.000 1.048 89 K CA 1.714 58.018 56.287 0.028 0.000 0.927 89 K CB -0.278 32.230 32.500 0.014 0.000 0.712 89 K HN -0.006 nan 8.250 nan 0.000 0.441 90 D N 1.132 121.564 120.400 0.053 0.000 2.116 90 D HA -0.138 4.523 4.640 0.034 0.000 0.193 90 D C 2.166 178.523 176.300 0.095 0.000 0.998 90 D CA 1.238 55.278 54.000 0.066 0.000 0.836 90 D CB -0.131 40.703 40.800 0.058 0.000 0.951 90 D HN 0.299 nan 8.370 nan 0.000 0.449 91 R N 0.249 120.815 120.500 0.109 0.000 2.092 91 R HA -0.033 4.328 4.340 0.034 0.000 0.231 91 R C 1.941 178.372 176.300 0.219 0.000 1.119 91 R CA 0.698 56.885 56.100 0.144 0.000 0.970 91 R CB -0.126 30.254 30.300 0.134 0.000 0.864 91 R HN 0.210 nan 8.270 nan 0.000 0.440 92 N N 0.878 119.705 118.700 0.211 0.000 2.106 92 N HA -0.130 4.631 4.740 0.034 0.000 0.188 92 N C 1.258 176.920 175.510 0.254 0.000 1.029 92 N CA 1.263 54.486 53.050 0.289 0.000 0.848 92 N CB -0.369 38.138 38.487 0.033 0.000 1.007 92 N HN 0.155 nan 8.380 nan 0.000 0.423 93 D N 1.165 121.654 120.400 0.149 0.000 2.092 93 D HA -0.144 4.517 4.640 0.034 0.000 0.193 93 D C 2.108 178.514 176.300 0.178 0.000 0.994 93 D CA 0.560 54.637 54.000 0.129 0.000 0.828 93 D CB -0.569 40.280 40.800 0.081 0.000 0.963 93 D HN 0.088 nan 8.370 nan 0.000 0.450 94 L N 1.041 122.366 121.223 0.169 0.000 1.990 94 L HA -0.156 4.205 4.340 0.034 0.000 0.213 94 L C 2.261 179.279 176.870 0.247 0.000 1.072 94 L CA 1.496 56.452 54.840 0.194 0.000 0.755 94 L CB -0.658 41.491 42.059 0.150 0.000 0.889 94 L HN 0.037 nan 8.230 nan 0.000 0.432 95 I N -1.095 119.607 120.570 0.220 0.000 2.423 95 I HA -0.311 3.879 4.170 0.034 0.000 0.254 95 I C 2.094 178.270 176.117 0.097 0.000 1.151 95 I CA 1.393 62.781 61.300 0.146 0.000 1.421 95 I CB -0.596 37.413 38.000 0.016 0.000 1.079 95 I HN 0.376 nan 8.210 nan 0.000 0.431 96 T N -0.016 114.676 114.554 0.229 0.000 2.614 96 T HA -0.258 4.112 4.350 0.034 0.000 0.263 96 T C 1.752 176.513 174.700 0.101 0.000 1.055 96 T CA 1.614 63.826 62.100 0.187 0.000 1.162 96 T CB -0.573 68.406 68.868 0.184 0.000 0.863 96 T HN 0.330 nan 8.240 nan 0.000 0.414 97 Y N 1.600 121.923 120.300 0.038 0.000 2.069 97 Y HA -0.257 4.313 4.550 0.033 0.000 0.278 97 Y C 2.474 178.359 175.900 -0.026 0.000 1.175 97 Y CA 1.563 59.665 58.100 0.003 0.000 1.134 97 Y CB -0.517 37.957 38.460 0.024 0.000 0.965 97 Y HN 0.121 nan 8.280 nan 0.000 0.498 98 M N -0.920 118.751 119.600 0.119 0.000 2.082 98 M HA -0.327 4.173 4.480 0.034 0.000 0.258 98 M C 2.223 178.515 176.300 -0.013 0.000 1.071 98 M CA 2.571 57.923 55.300 0.088 0.000 1.103 98 M CB -0.802 31.985 32.600 0.312 0.000 1.307 98 M HN 0.251 nan 8.290 nan 0.000 0.409 99 T N 0.015 114.479 114.554 -0.149 0.000 2.778 99 T HA -0.168 4.203 4.350 0.034 0.000 0.269 99 T C 1.867 176.398 174.700 -0.282 0.000 1.050 99 T CA 1.255 63.073 62.100 -0.470 0.000 1.137 99 T CB -0.065 68.396 68.868 -0.680 0.000 0.860 99 T HN 0.113 nan 8.240 nan 0.000 0.468 100 K N 0.778 121.022 120.400 -0.260 0.000 2.067 100 K HA 0.312 4.652 4.320 0.034 0.000 0.203 100 K C 2.431 178.845 176.600 -0.309 0.000 1.048 100 K CA 1.101 57.236 56.287 -0.253 0.000 0.954 100 K CB -0.906 31.460 32.500 -0.222 0.000 0.737 100 K HN 0.283 nan 8.250 nan 0.000 0.444 101 A N 0.872 123.392 122.820 -0.501 0.000 1.933 101 A HA -0.059 4.282 4.320 0.034 0.000 0.218 101 A C 2.102 179.502 177.584 -0.307 0.000 1.175 101 A CA 2.016 53.742 52.037 -0.518 0.000 0.628 101 A CB -0.567 17.776 19.000 -1.095 0.000 0.814 101 A HN 0.270 nan 8.150 nan 0.000 0.444 102 A N -1.293 121.330 122.820 -0.329 0.000 2.235 102 A HA 0.267 4.608 4.320 0.034 0.000 0.208 102 A C 1.178 178.362 177.584 -0.667 0.000 1.172 102 A CA 1.022 52.814 52.037 -0.407 0.000 0.786 102 A CB -0.306 18.610 19.000 -0.140 0.000 0.804 102 A HN 0.453 nan 8.150 nan 0.000 0.479 103 K N 0.000 120.124 120.400 -0.460 0.000 2.780 103 K HA 0.000 4.341 4.320 0.034 0.000 0.191 103 K CA 0.000 56.097 56.287 -0.316 0.000 0.838 103 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543