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 1n5q_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.046 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 3 E N 0.012 120.190 120.200 -0.036 0.000 2.436 3 E HA 0.225 4.575 4.350 0.001 0.000 0.262 3 E C 1.412 178.005 176.600 -0.012 0.000 1.063 3 E CA 0.768 57.153 56.400 -0.025 0.000 0.944 3 E CB 0.908 30.595 29.700 -0.022 0.000 0.950 3 E HN 1.553 nan 8.360 nan 0.000 0.444 4 V N 1.275 121.182 119.914 -0.011 0.000 2.490 4 V HA -0.192 3.929 4.120 0.001 0.000 0.250 4 V C 1.215 177.320 176.094 0.019 0.000 1.061 4 V CA 1.963 64.269 62.300 0.010 0.000 1.064 4 V CB -0.886 30.921 31.823 -0.027 0.000 0.670 4 V HN 0.725 nan 8.190 nan 0.000 0.461 5 N N 0.082 118.784 118.700 0.003 0.000 2.273 5 N HA 0.055 4.795 4.740 0.001 0.000 0.231 5 N C 0.046 175.558 175.510 0.002 0.000 1.134 5 N CA -0.149 52.904 53.050 0.005 0.000 0.856 5 N CB -0.347 38.139 38.487 -0.001 0.000 1.068 5 N HN 0.584 nan 8.380 nan 0.000 0.510 6 D N 2.540 122.939 120.400 -0.002 0.000 2.458 6 D HA 0.038 4.678 4.640 0.001 0.000 0.243 6 D C -1.058 175.243 176.300 0.001 0.000 1.146 6 D CA -1.478 52.518 54.000 -0.007 0.000 0.877 6 D CB 1.623 42.411 40.800 -0.019 0.000 1.176 6 D HN 0.112 nan 8.370 nan 0.000 0.461 7 P HA -0.109 nan 4.420 nan 0.000 0.225 7 P C 1.006 178.315 177.300 0.014 0.000 1.148 7 P CA 0.684 63.790 63.100 0.010 0.000 0.779 7 P CB 0.360 32.065 31.700 0.008 0.000 0.780 8 R N -0.261 120.243 120.500 0.007 0.000 2.236 8 R HA 0.071 4.412 4.340 0.001 0.000 0.208 8 R C 0.497 176.808 176.300 0.019 0.000 1.036 8 R CA 0.218 56.324 56.100 0.010 0.000 1.001 8 R CB -0.177 30.118 30.300 -0.008 0.000 0.896 8 R HN 0.069 nan 8.270 nan 0.000 0.464 9 V N 1.249 121.171 119.914 0.013 0.000 2.364 9 V HA 0.070 4.191 4.120 0.001 0.000 0.252 9 V C 1.236 177.368 176.094 0.064 0.000 1.075 9 V CA 0.349 62.664 62.300 0.025 0.000 1.033 9 V CB 0.849 32.673 31.823 0.003 0.000 1.116 9 V HN 0.358 nan 8.190 nan 0.000 0.488 10 G N 3.782 112.650 108.800 0.114 0.000 2.887 10 G HA2 0.202 4.162 3.960 0.001 0.000 0.211 10 G HA3 0.202 4.162 3.960 0.001 0.000 0.211 10 G C -0.124 174.923 174.900 0.245 0.000 1.152 10 G CA 0.157 45.343 45.100 0.144 0.000 0.769 10 G HN 0.528 nan 8.290 nan 0.000 0.541 11 F N 0.024 120.006 119.950 0.054 0.000 2.672 11 F HA 0.591 5.118 4.527 0.000 0.000 0.311 11 F C -1.799 174.026 175.800 0.041 0.000 1.113 11 F CA -1.041 56.985 58.000 0.042 0.000 0.996 11 F CB 1.728 40.758 39.000 0.050 0.000 1.286 11 F HN -0.138 nan 8.300 nan 0.000 0.441 12 V N 4.495 124.028 119.914 -0.636 0.000 2.656 12 V HA 0.893 5.014 4.120 0.001 0.000 0.307 12 V C -0.646 174.986 176.094 -0.770 0.000 1.051 12 V CA -0.453 61.496 62.300 -0.584 0.000 0.893 12 V CB 1.653 33.177 31.823 -0.499 0.000 0.999 12 V HN 1.050 nan 8.190 nan 0.000 0.426 13 A N 4.237 126.749 122.820 -0.512 0.000 2.342 13 A HA 0.882 5.202 4.320 0.001 0.000 0.323 13 A C -1.023 176.328 177.584 -0.388 0.000 1.125 13 A CA -0.556 51.215 52.037 -0.442 0.000 0.785 13 A CB 1.709 20.593 19.000 -0.194 0.000 1.221 13 A HN 0.690 nan 8.150 nan 0.000 0.463 14 V N 3.335 123.009 119.914 -0.401 0.000 2.376 14 V HA 0.408 4.529 4.120 0.001 0.000 0.287 14 V C -0.566 175.361 176.094 -0.279 0.000 1.015 14 V CA -0.414 61.735 62.300 -0.253 0.000 0.834 14 V CB 1.308 33.027 31.823 -0.173 0.000 1.001 14 V HN 0.649 nan 8.190 nan 0.000 0.428 15 V N 3.917 123.709 119.914 -0.202 0.000 2.448 15 V HA 0.525 4.646 4.120 0.001 0.000 0.295 15 V C 0.204 176.124 176.094 -0.290 0.000 1.025 15 V CA -0.291 61.839 62.300 -0.283 0.000 0.859 15 V CB 2.088 33.785 31.823 -0.209 0.000 0.988 15 V HN 0.853 nan 8.190 nan 0.000 0.431 16 T N 5.660 119.994 114.554 -0.367 0.000 2.779 16 T HA 0.643 4.993 4.350 0.001 0.000 0.280 16 T C -0.765 173.737 174.700 -0.330 0.000 0.987 16 T CA -0.057 61.914 62.100 -0.214 0.000 0.966 16 T CB 0.517 69.313 68.868 -0.119 0.000 0.933 16 T HN 0.316 nan 8.240 nan 0.000 0.442 17 F N 5.213 125.201 119.950 0.062 0.000 2.402 17 F HA 0.395 4.923 4.527 0.001 0.000 0.355 17 F C -2.067 173.768 175.800 0.058 0.000 1.123 17 F CA -2.735 55.308 58.000 0.072 0.000 1.021 17 F CB 1.555 40.618 39.000 0.105 0.000 1.160 17 F HN 0.269 nan 8.300 nan 0.000 0.451 18 P HA 0.256 nan 4.420 nan 0.000 0.282 18 P C -0.846 176.530 177.300 0.128 0.000 1.262 18 P CA -0.196 62.975 63.100 0.120 0.000 0.773 18 P CB 1.461 33.204 31.700 0.072 0.000 0.879 19 V N 0.265 120.243 119.914 0.108 0.000 3.126 19 V HA 0.517 4.637 4.120 0.001 0.000 0.314 19 V C 0.728 176.861 176.094 0.065 0.000 1.138 19 V CA -0.854 61.500 62.300 0.090 0.000 1.034 19 V CB 1.994 33.871 31.823 0.089 0.000 1.075 19 V HN 0.405 nan 8.190 nan 0.000 0.442 20 D N -0.116 120.317 120.400 0.054 0.000 2.349 20 D HA 0.466 5.106 4.640 0.001 0.000 0.215 20 D C 0.667 176.991 176.300 0.039 0.000 1.016 20 D CA 1.042 55.067 54.000 0.043 0.000 0.870 20 D CB 0.567 41.389 40.800 0.036 0.000 0.917 20 D HN 1.446 nan 8.370 nan 0.000 0.524 21 G N -0.354 108.473 108.800 0.044 0.000 2.324 21 G HA2 0.196 4.156 3.960 0.001 0.000 0.293 21 G HA3 0.196 4.156 3.960 0.001 0.000 0.293 21 G C -2.525 172.404 174.900 0.048 0.000 1.297 21 G CA -0.508 44.617 45.100 0.041 0.000 0.853 21 G HN -0.222 nan 8.290 nan 0.000 0.535 22 P HA -0.020 nan 4.420 nan 0.000 0.217 22 P C 2.017 179.355 177.300 0.063 0.000 1.150 22 P CA 2.271 65.403 63.100 0.054 0.000 0.832 22 P CB -0.009 31.715 31.700 0.040 0.000 0.787 23 A N -0.179 122.667 122.820 0.043 0.000 1.902 23 A HA -0.158 4.162 4.320 0.001 0.000 0.217 23 A C 2.341 179.967 177.584 0.070 0.000 1.181 23 A CA 2.477 54.541 52.037 0.046 0.000 0.623 23 A CB -1.914 17.099 19.000 0.021 0.000 0.818 23 A HN 0.184 nan 8.150 nan 0.000 0.443 24 T N 0.003 114.589 114.554 0.054 0.000 2.777 24 T HA -0.157 4.194 4.350 0.001 0.000 0.266 24 T C 2.060 176.788 174.700 0.046 0.000 1.040 24 T CA 1.649 63.777 62.100 0.046 0.000 1.141 24 T CB -0.273 68.619 68.868 0.041 0.000 0.868 24 T HN 0.624 nan 8.240 nan 0.000 0.444 25 Q N 0.066 119.904 119.800 0.063 0.000 2.045 25 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 25 Q C 2.189 178.216 176.000 0.046 0.000 0.991 25 Q CA 2.059 57.898 55.803 0.061 0.000 0.851 25 Q CB -0.318 28.469 28.738 0.082 0.000 0.911 25 Q HN 0.665 nan 8.270 nan 0.000 0.418 26 H N 0.769 119.837 119.070 -0.004 0.000 2.319 26 H HA -0.103 4.453 4.556 0.000 0.000 0.299 26 H C 1.813 177.117 175.328 -0.039 0.000 1.092 26 H CA 1.871 57.908 56.048 -0.018 0.000 1.302 26 H CB 0.246 30.002 29.762 -0.011 0.000 1.373 26 H HN 0.052 nan 8.280 nan 0.000 0.497 27 K N -0.382 120.057 120.400 0.064 0.000 2.032 27 K HA -0.139 4.182 4.320 0.001 0.000 0.209 27 K C 2.131 178.661 176.600 -0.115 0.000 1.048 27 K CA 1.230 57.510 56.287 -0.012 0.000 0.927 27 K CB -0.251 32.258 32.500 0.016 0.000 0.712 27 K HN 0.176 nan 8.250 nan 0.000 0.441 28 L N 1.199 122.350 121.223 -0.121 0.000 2.012 28 L HA -0.177 4.164 4.340 0.001 0.000 0.210 28 L C 2.070 178.756 176.870 -0.306 0.000 1.073 28 L CA 1.558 56.276 54.840 -0.202 0.000 0.748 28 L CB -0.497 41.448 42.059 -0.190 0.000 0.891 28 L HN -0.065 nan 8.230 nan 0.000 0.431 29 V N -0.368 119.377 119.914 -0.282 0.000 2.261 29 V HA -0.237 3.884 4.120 0.001 0.000 0.246 29 V C 2.649 178.513 176.094 -0.384 0.000 1.047 29 V CA 1.727 63.811 62.300 -0.361 0.000 1.015 29 V CB -0.647 31.036 31.823 -0.233 0.000 0.642 29 V HN 0.410 nan 8.190 nan 0.000 0.446 30 E N -0.070 119.915 120.200 -0.358 0.000 2.085 30 E HA -0.221 4.129 4.350 0.001 0.000 0.194 30 E C 2.051 178.524 176.600 -0.211 0.000 0.994 30 E CA 1.206 57.436 56.400 -0.283 0.000 0.801 30 E CB -0.601 28.934 29.700 -0.275 0.000 0.743 30 E HN 0.481 nan 8.360 nan 0.000 0.453 31 L N 0.480 121.583 121.223 -0.199 0.000 2.093 31 L HA -0.020 4.320 4.340 0.001 0.000 0.208 31 L C 2.055 178.812 176.870 -0.188 0.000 1.085 31 L CA 1.977 56.726 54.840 -0.153 0.000 0.755 31 L CB -0.573 41.409 42.059 -0.127 0.000 0.904 31 L HN 0.046 nan 8.230 nan 0.000 0.435 32 A N -1.551 121.065 122.820 -0.340 0.000 2.014 32 A HA -0.081 4.240 4.320 0.001 0.000 0.218 32 A C 1.969 179.337 177.584 -0.359 0.000 1.163 32 A CA 1.511 53.287 52.037 -0.435 0.000 0.652 32 A CB -0.890 17.498 19.000 -1.020 0.000 0.808 32 A HN 0.566 nan 8.150 nan 0.000 0.449 33 T N -4.223 110.133 114.554 -0.330 0.000 3.215 33 T HA 0.385 4.736 4.350 0.001 0.000 0.271 33 T C 1.518 176.151 174.700 -0.111 0.000 1.012 33 T CA 0.804 62.793 62.100 -0.186 0.000 0.899 33 T CB 0.215 68.984 68.868 -0.165 0.000 1.089 33 T HN 0.315 nan 8.240 nan 0.000 0.552 34 G N 2.208 110.947 108.800 -0.102 0.000 2.649 34 G HA2 0.112 4.072 3.960 0.001 0.000 0.220 34 G HA3 0.112 4.072 3.960 0.001 0.000 0.220 34 G C 1.291 176.176 174.900 -0.024 0.000 1.189 34 G CA 1.026 46.090 45.100 -0.059 0.000 0.777 34 G HN 1.467 nan 8.290 nan 0.000 0.602 35 G N -2.260 106.538 108.800 -0.003 0.000 2.905 35 G HA2 -0.181 3.779 3.960 0.001 0.000 0.196 35 G HA3 -0.181 3.779 3.960 0.001 0.000 0.196 35 G C 1.095 176.022 174.900 0.045 0.000 1.044 35 G CA 0.684 45.792 45.100 0.014 0.000 0.778 35 G HN 0.951 nan 8.290 nan 0.000 0.474 36 V N 1.646 121.594 119.914 0.057 0.000 3.461 36 V HA 0.176 4.297 4.120 0.001 0.000 0.267 36 V C 1.826 178.042 176.094 0.203 0.000 1.186 36 V CA 1.993 64.355 62.300 0.102 0.000 1.154 36 V CB 0.334 32.201 31.823 0.073 0.000 0.802 36 V HN 0.389 nan 8.190 nan 0.000 0.474 37 Q N -0.594 119.294 119.800 0.148 0.000 2.320 37 Q HA 0.069 4.410 4.340 0.001 0.000 0.201 37 Q C 1.630 177.616 176.000 -0.022 0.000 0.910 37 Q CA 0.082 55.967 55.803 0.136 0.000 0.946 37 Q CB 0.450 29.207 28.738 0.033 0.000 1.062 37 Q HN 0.566 nan 8.270 nan 0.000 0.503 38 E N 1.005 121.242 120.200 0.060 0.000 2.171 38 E HA -0.166 4.185 4.350 0.001 0.000 0.197 38 E C 1.515 178.123 176.600 0.014 0.000 0.997 38 E CA 1.297 57.707 56.400 0.017 0.000 0.810 38 E CB -0.207 29.529 29.700 0.059 0.000 0.738 38 E HN 0.594 nan 8.360 nan 0.000 0.467 39 W N 0.312 121.605 121.300 -0.012 0.000 2.364 39 W HA -0.159 4.501 4.660 0.001 0.000 0.281 39 W C 1.361 177.862 176.519 -0.029 0.000 1.219 39 W CA 0.667 58.010 57.345 -0.004 0.000 1.220 39 W CB -1.044 28.424 29.460 0.014 0.000 1.127 39 W HN 0.044 nan 8.180 nan 0.000 0.556 40 I N 1.658 121.594 120.570 -1.057 0.000 2.286 40 I HA -0.285 3.886 4.170 0.001 0.000 0.248 40 I C 2.809 178.372 176.117 -0.924 0.000 1.115 40 I CA 1.522 62.060 61.300 -1.269 0.000 1.392 40 I CB -0.587 36.639 38.000 -1.289 0.000 1.065 40 I HN -0.083 nan 8.210 nan 0.000 0.418 41 R N 0.939 121.117 120.500 -0.538 0.000 2.127 41 R HA -0.165 4.175 4.340 0.001 0.000 0.238 41 R C 1.391 177.686 176.300 -0.007 0.000 1.134 41 R CA 1.221 57.213 56.100 -0.181 0.000 0.975 41 R CB -0.254 30.018 30.300 -0.047 0.000 0.865 41 R HN 0.518 nan 8.270 nan 0.000 0.447 42 E N 0.330 120.520 120.200 -0.017 0.000 2.463 42 E HA 0.080 4.430 4.350 0.001 0.000 0.193 42 E C -0.397 176.270 176.600 0.112 0.000 1.041 42 E CA -0.184 56.257 56.400 0.069 0.000 0.879 42 E CB 0.756 30.511 29.700 0.092 0.000 0.997 42 E HN -0.016 nan 8.360 nan 0.000 0.478 43 V N 3.688 123.654 119.914 0.087 0.000 2.555 43 V HA 0.073 4.194 4.120 0.001 0.000 0.286 43 V C -2.105 174.138 176.094 0.249 0.000 1.044 43 V CA -1.565 60.865 62.300 0.215 0.000 1.026 43 V CB 0.436 32.425 31.823 0.276 0.000 0.981 43 V HN 0.027 nan 8.190 nan 0.000 0.480 44 P HA 0.242 nan 4.420 nan 0.000 0.264 44 P C 0.919 178.391 177.300 0.287 0.000 1.193 44 P CA 1.168 64.391 63.100 0.204 0.000 0.763 44 P CB 0.609 32.404 31.700 0.159 0.000 0.810 45 G N 2.244 111.184 108.800 0.233 0.000 2.217 45 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 45 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 45 G C -0.013 175.034 174.900 0.245 0.000 0.990 45 G CA -0.362 44.910 45.100 0.286 0.000 0.627 45 G HN 0.551 nan 8.290 nan 0.000 0.522 46 F N 1.719 121.601 119.950 -0.113 0.000 2.456 46 F HA 0.642 5.170 4.527 0.001 0.000 0.358 46 F C 1.210 176.709 175.800 -0.502 0.000 1.095 46 F CA -0.209 57.315 58.000 -0.793 0.000 1.216 46 F CB 0.533 39.087 39.000 -0.743 0.000 1.125 46 F HN -0.038 nan 8.300 nan 0.000 0.549 47 L N 3.426 123.816 121.223 -1.389 0.000 2.600 47 L HA 0.285 4.625 4.340 0.001 0.000 0.213 47 L C 0.058 176.167 176.870 -1.268 0.000 1.045 47 L CA 0.498 54.755 54.840 -0.972 0.000 0.863 47 L CB 0.087 41.831 42.059 -0.526 0.000 1.189 47 L HN 0.722 nan 8.230 nan 0.000 0.484 48 S N -0.787 113.932 115.700 -1.635 0.000 2.614 48 S HA 0.721 5.191 4.470 0.001 0.000 0.280 48 S C -1.338 172.968 174.600 -0.490 0.000 1.111 48 S CA -0.362 57.286 58.200 -0.919 0.000 0.847 48 S CB 1.803 64.772 63.200 -0.385 0.000 1.079 48 S HN 0.118 nan 8.310 nan 0.000 0.452 49 A N 1.466 124.278 122.820 -0.012 0.000 2.375 49 A HA 0.801 5.121 4.320 0.001 0.000 0.295 49 A C -0.492 177.129 177.584 0.063 0.000 1.066 49 A CA -0.644 51.441 52.037 0.080 0.000 0.722 49 A CB 1.555 20.697 19.000 0.236 0.000 1.206 49 A HN 0.904 nan 8.150 nan 0.000 0.435 50 T N 2.670 117.226 114.554 0.003 0.000 2.786 50 T HA 0.520 4.871 4.350 0.001 0.000 0.283 50 T C -1.113 173.500 174.700 -0.145 0.000 0.992 50 T CA 0.088 62.168 62.100 -0.034 0.000 0.954 50 T CB 0.208 69.046 68.868 -0.051 0.000 0.934 50 T HN 0.413 nan 8.240 nan 0.000 0.440 51 Y N 2.453 122.695 120.300 -0.096 0.000 2.323 51 Y HA 0.487 5.037 4.550 0.001 0.000 0.331 51 Y C 0.637 176.441 175.900 -0.161 0.000 1.092 51 Y CA -0.455 57.640 58.100 -0.008 0.000 1.150 51 Y CB 0.928 39.388 38.460 -0.000 0.000 1.200 51 Y HN 0.668 nan 8.280 nan 0.000 0.472 52 H N 0.407 119.577 119.070 0.166 0.000 2.690 52 H HA 0.747 5.304 4.556 0.001 0.000 0.368 52 H C -0.930 174.465 175.328 0.113 0.000 1.150 52 H CA -1.141 54.970 56.048 0.105 0.000 1.174 52 H CB 1.525 31.321 29.762 0.056 0.000 1.684 52 H HN 0.702 nan 8.280 nan 0.000 0.538 53 A N 1.513 124.455 122.820 0.204 0.000 2.276 53 A HA 0.517 4.837 4.320 0.001 0.000 0.316 53 A C 0.155 177.813 177.584 0.124 0.000 1.229 53 A CA -0.669 51.457 52.037 0.148 0.000 0.851 53 A CB 0.175 19.240 19.000 0.108 0.000 1.165 53 A HN 0.812 nan 8.150 nan 0.000 0.513 54 S N 1.771 117.532 115.700 0.102 0.000 2.573 54 S HA 0.153 4.624 4.470 0.001 0.000 0.277 54 S C 1.314 175.948 174.600 0.057 0.000 1.346 54 S CA 0.353 58.593 58.200 0.067 0.000 1.034 54 S CB 0.432 63.663 63.200 0.052 0.000 0.879 54 S HN 1.273 nan 8.310 nan 0.000 0.528 55 T N -1.450 113.129 114.554 0.041 0.000 2.915 55 T HA -0.141 4.210 4.350 0.001 0.000 0.269 55 T C 0.964 175.682 174.700 0.031 0.000 1.071 55 T CA 1.200 63.321 62.100 0.034 0.000 1.132 55 T CB -0.758 68.124 68.868 0.024 0.000 0.878 55 T HN 0.831 nan 8.240 nan 0.000 0.479 56 D N 0.931 121.348 120.400 0.029 0.000 2.340 56 D HA 0.236 4.876 4.640 0.001 0.000 0.220 56 D C 1.664 177.983 176.300 0.033 0.000 1.039 56 D CA 0.457 54.474 54.000 0.027 0.000 0.866 56 D CB -0.813 40.000 40.800 0.022 0.000 0.913 56 D HN 0.564 nan 8.370 nan 0.000 0.523 57 G N 0.191 109.016 108.800 0.042 0.000 2.184 57 G HA2 -0.354 3.606 3.960 0.001 0.000 0.264 57 G HA3 -0.354 3.606 3.960 0.001 0.000 0.264 57 G C 1.103 176.035 174.900 0.053 0.000 0.975 57 G CA 1.005 46.134 45.100 0.048 0.000 0.642 57 G HN 0.674 nan 8.290 nan 0.000 0.536 58 T N -2.971 111.614 114.554 0.052 0.000 3.086 58 T HA 0.723 5.074 4.350 0.001 0.000 0.250 58 T C 0.730 175.474 174.700 0.074 0.000 1.074 58 T CA 1.250 63.383 62.100 0.056 0.000 0.988 58 T CB 0.671 69.564 68.868 0.043 0.000 0.988 58 T HN 1.870 nan 8.240 nan 0.000 0.530 59 A N 0.214 123.087 122.820 0.087 0.000 2.594 59 A HA 0.713 5.033 4.320 0.001 0.000 0.295 59 A C -1.421 176.256 177.584 0.155 0.000 1.071 59 A CA -0.722 51.388 52.037 0.121 0.000 0.685 59 A CB 1.781 20.835 19.000 0.090 0.000 1.285 59 A HN 0.222 nan 8.150 nan 0.000 0.405 60 V N 1.083 121.139 119.914 0.236 0.000 2.540 60 V HA 0.625 4.746 4.120 0.001 0.000 0.302 60 V C -0.657 175.665 176.094 0.380 0.000 1.035 60 V CA -0.493 61.980 62.300 0.289 0.000 0.873 60 V CB 1.696 33.674 31.823 0.258 0.000 0.992 60 V HN 0.749 nan 8.190 nan 0.000 0.428 61 V N 3.889 123.990 119.914 0.312 0.000 2.540 61 V HA 0.491 4.612 4.120 0.001 0.000 0.302 61 V C -0.409 175.830 176.094 0.242 0.000 1.035 61 V CA -0.768 61.665 62.300 0.221 0.000 0.873 61 V CB 2.098 33.953 31.823 0.052 0.000 0.992 61 V HN 0.888 nan 8.190 nan 0.000 0.428 62 N N 3.226 121.982 118.700 0.093 0.000 2.424 62 N HA 0.262 5.002 4.740 0.001 0.000 0.271 62 N C -1.315 174.189 175.510 -0.010 0.000 0.985 62 N CA -0.405 52.541 53.050 -0.173 0.000 0.921 62 N CB 1.009 39.244 38.487 -0.420 0.000 1.149 62 N HN 0.660 nan 8.380 nan 0.000 0.492 63 Y N 3.244 123.522 120.300 -0.035 0.000 2.385 63 Y HA 0.624 5.174 4.550 0.001 0.000 0.341 63 Y C -0.798 175.068 175.900 -0.057 0.000 0.965 63 Y CA -0.746 57.331 58.100 -0.038 0.000 1.180 63 Y CB 0.534 39.012 38.460 0.031 0.000 1.139 63 Y HN 0.622 nan 8.280 nan 0.000 0.502 64 A N 6.315 128.908 122.820 -0.378 0.000 2.355 64 A HA 0.569 4.890 4.320 0.001 0.000 0.317 64 A C -1.181 176.186 177.584 -0.362 0.000 1.094 64 A CA -0.860 51.040 52.037 -0.229 0.000 0.764 64 A CB 1.126 20.181 19.000 0.091 0.000 1.230 64 A HN 0.816 nan 8.150 nan 0.000 0.448 65 Q N 0.753 120.289 119.800 -0.440 0.000 2.293 65 Q HA 0.497 4.837 4.340 0.001 0.000 0.261 65 Q C -1.630 174.048 176.000 -0.538 0.000 0.960 65 Q CA 0.015 55.594 55.803 -0.373 0.000 0.882 65 Q CB 1.894 30.442 28.738 -0.316 0.000 1.275 65 Q HN 0.750 nan 8.270 nan 0.000 0.445 66 W N 0.433 121.701 121.300 -0.053 0.000 2.882 66 W HA 0.303 4.964 4.660 0.000 0.000 0.345 66 W C 0.899 177.457 176.519 0.065 0.000 1.125 66 W CA -0.473 56.911 57.345 0.066 0.000 1.167 66 W CB 1.293 30.925 29.460 0.287 0.000 1.431 66 W HN 0.653 nan 8.180 nan 0.000 0.543 67 E N 0.524 120.911 120.200 0.312 0.000 2.152 67 E HA -0.040 4.310 4.350 0.001 0.000 0.192 67 E C 0.397 177.117 176.600 0.200 0.000 0.983 67 E CA 1.088 57.600 56.400 0.187 0.000 0.818 67 E CB 0.292 30.074 29.700 0.136 0.000 0.758 67 E HN 0.328 nan 8.360 nan 0.000 0.467 68 S N -1.222 114.619 115.700 0.236 0.000 2.588 68 S HA 0.154 4.624 4.470 0.001 0.000 0.269 68 S C 0.432 174.945 174.600 -0.145 0.000 1.157 68 S CA -0.951 57.305 58.200 0.093 0.000 0.824 68 S CB 1.866 65.082 63.200 0.028 0.000 1.126 68 S HN -0.024 nan 8.310 nan 0.000 0.464 69 E N 0.773 120.684 120.200 -0.482 0.000 2.077 69 E HA -0.230 4.121 4.350 0.001 0.000 0.193 69 E C 1.675 177.936 176.600 -0.565 0.000 0.989 69 E CA 1.761 57.458 56.400 -1.173 0.000 0.800 69 E CB -0.233 28.930 29.700 -0.895 0.000 0.746 69 E HN 0.789 nan 8.360 nan 0.000 0.452 70 Q N -0.054 119.577 119.800 -0.282 0.000 2.084 70 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 70 Q C 2.063 177.989 176.000 -0.123 0.000 0.978 70 Q CA 1.711 57.413 55.803 -0.168 0.000 0.844 70 Q CB -0.175 28.507 28.738 -0.093 0.000 0.898 70 Q HN 0.300 nan 8.270 nan 0.000 0.426 71 A N -0.022 122.767 122.820 -0.051 0.000 1.902 71 A HA -0.226 4.095 4.320 0.001 0.000 0.217 71 A C 1.894 179.437 177.584 -0.068 0.000 1.181 71 A CA 1.474 53.542 52.037 0.051 0.000 0.623 71 A CB -1.086 18.058 19.000 0.240 0.000 0.818 71 A HN 0.704 nan 8.150 nan 0.000 0.443 72 Y N 0.358 120.381 120.300 -0.462 0.000 2.145 72 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 72 Y C 2.537 178.174 175.900 -0.439 0.000 1.145 72 Y CA 2.338 59.900 58.100 -0.897 0.000 1.148 72 Y CB -0.277 37.560 38.460 -1.038 0.000 0.981 72 Y HN 0.319 nan 8.280 nan 0.000 0.507 73 R N 0.043 120.355 120.500 -0.314 0.000 2.062 73 R HA -0.076 4.264 4.340 0.001 0.000 0.226 73 R C 2.090 178.259 176.300 -0.219 0.000 1.125 73 R CA 1.838 57.763 56.100 -0.292 0.000 0.966 73 R CB -0.527 29.654 30.300 -0.198 0.000 0.861 73 R HN 0.388 nan 8.270 nan 0.000 0.433 74 V N -1.796 118.030 119.914 -0.147 0.000 3.235 74 V HA 0.107 4.228 4.120 0.001 0.000 0.259 74 V C 0.812 176.882 176.094 -0.040 0.000 1.133 74 V CA 1.510 63.759 62.300 -0.084 0.000 1.128 74 V CB -0.369 31.420 31.823 -0.056 0.000 0.757 74 V HN 0.349 nan 8.190 nan 0.000 0.469 75 N N -1.085 117.609 118.700 -0.010 0.000 2.510 75 N HA 0.207 4.947 4.740 0.001 0.000 0.186 75 N C 1.423 177.041 175.510 0.180 0.000 1.051 75 N CA 0.923 54.032 53.050 0.098 0.000 0.877 75 N CB 0.060 38.658 38.487 0.186 0.000 1.183 75 N HN 0.483 nan 8.380 nan 0.000 0.443 76 F N 1.534 121.426 119.950 -0.098 0.000 2.243 76 F HA 0.344 4.872 4.527 0.001 0.000 0.287 76 F C 2.230 177.949 175.800 -0.135 0.000 1.067 76 F CA 0.865 58.830 58.000 -0.060 0.000 1.304 76 F CB -0.673 38.146 39.000 -0.301 0.000 1.087 76 F HN -0.101 nan 8.300 nan 0.000 0.513 77 G N 0.074 108.665 108.800 -0.350 0.000 2.442 77 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 77 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 77 G C 1.725 176.480 174.900 -0.241 0.000 1.141 77 G CA 0.804 45.679 45.100 -0.376 0.000 0.763 77 G HN 0.577 nan 8.290 nan 0.000 0.554 78 A N -0.141 122.580 122.820 -0.166 0.000 2.014 78 A HA 0.082 4.402 4.320 0.001 0.000 0.218 78 A C 1.284 178.797 177.584 -0.119 0.000 1.163 78 A CA 0.618 52.585 52.037 -0.117 0.000 0.652 78 A CB -0.201 18.753 19.000 -0.077 0.000 0.808 78 A HN 0.323 nan 8.150 nan 0.000 0.449 79 D N -0.146 120.182 120.400 -0.120 0.000 2.417 79 D HA 0.124 4.764 4.640 0.001 0.000 0.250 79 D C -1.643 174.516 176.300 -0.234 0.000 1.166 79 D CA -1.525 52.386 54.000 -0.149 0.000 0.881 79 D CB 1.153 41.915 40.800 -0.063 0.000 1.164 79 D HN 0.009 nan 8.370 nan 0.000 0.467 80 P HA -0.106 nan 4.420 nan 0.000 0.218 80 P C 1.083 178.208 177.300 -0.290 0.000 1.146 80 P CA 1.051 64.017 63.100 -0.223 0.000 0.813 80 P CB 0.239 31.827 31.700 -0.186 0.000 0.778 81 R N -0.361 119.846 120.500 -0.489 0.000 2.148 81 R HA -0.047 4.293 4.340 0.001 0.000 0.223 81 R C 2.441 178.564 176.300 -0.294 0.000 1.088 81 R CA 1.566 57.293 56.100 -0.621 0.000 0.985 81 R CB -0.647 28.691 30.300 -1.605 0.000 0.880 81 R HN 0.340 nan 8.270 nan 0.000 0.451 82 S N 0.606 116.142 115.700 -0.274 0.000 2.383 82 S HA -0.076 4.395 4.470 0.001 0.000 0.227 82 S C 2.231 176.750 174.600 -0.135 0.000 1.026 82 S CA 0.874 58.907 58.200 -0.278 0.000 0.981 82 S CB -0.112 62.576 63.200 -0.853 0.000 0.818 82 S HN 0.329 nan 8.310 nan 0.000 0.472 83 A N 1.752 124.486 122.820 -0.143 0.000 1.930 83 A HA -0.074 4.246 4.320 0.001 0.000 0.217 83 A C 2.195 179.759 177.584 -0.033 0.000 1.175 83 A CA 1.534 53.529 52.037 -0.071 0.000 0.627 83 A CB -0.831 18.119 19.000 -0.082 0.000 0.815 83 A HN 0.692 nan 8.150 nan 0.000 0.443 84 E N -0.555 119.608 120.200 -0.061 0.000 2.077 84 E HA -0.209 4.142 4.350 0.001 0.000 0.193 84 E C 1.918 178.538 176.600 0.034 0.000 0.989 84 E CA 1.429 57.811 56.400 -0.031 0.000 0.800 84 E CB -0.187 29.465 29.700 -0.080 0.000 0.746 84 E HN 0.481 nan 8.360 nan 0.000 0.452 85 L N 1.440 122.716 121.223 0.087 0.000 2.056 85 L HA -0.141 4.200 4.340 0.001 0.000 0.207 85 L C 2.481 179.452 176.870 0.169 0.000 1.078 85 L CA 1.680 56.623 54.840 0.171 0.000 0.749 85 L CB -0.534 41.713 42.059 0.314 0.000 0.901 85 L HN 0.021 nan 8.230 nan 0.000 0.433 86 R N -0.345 120.252 120.500 0.161 0.000 2.091 86 R HA -0.187 4.154 4.340 0.001 0.000 0.238 86 R C 2.135 178.517 176.300 0.135 0.000 1.136 86 R CA 1.649 57.855 56.100 0.177 0.000 0.959 86 R CB -0.386 30.001 30.300 0.146 0.000 0.856 86 R HN 0.470 nan 8.270 nan 0.000 0.437 87 E N 0.363 120.615 120.200 0.086 0.000 2.031 87 E HA -0.150 4.201 4.350 0.001 0.000 0.193 87 E C 1.866 178.506 176.600 0.067 0.000 0.994 87 E CA 1.426 57.865 56.400 0.065 0.000 0.800 87 E CB -0.318 29.403 29.700 0.035 0.000 0.752 87 E HN 0.412 nan 8.360 nan 0.000 0.447 88 A N 1.318 124.175 122.820 0.062 0.000 1.873 88 A HA -0.197 4.123 4.320 0.001 0.000 0.218 88 A C 2.482 180.097 177.584 0.052 0.000 1.193 88 A CA 1.673 53.739 52.037 0.049 0.000 0.629 88 A CB -0.906 18.120 19.000 0.044 0.000 0.826 88 A HN 0.247 nan 8.150 nan 0.000 0.447 89 L N 0.229 121.498 121.223 0.076 0.000 2.027 89 L HA -0.132 4.208 4.340 0.001 0.000 0.206 89 L C 2.612 179.543 176.870 0.102 0.000 1.074 89 L CA 1.603 56.471 54.840 0.047 0.000 0.745 89 L CB -0.600 41.489 42.059 0.049 0.000 0.898 89 L HN 0.592 nan 8.230 nan 0.000 0.433 90 S N -2.118 113.684 115.700 0.171 0.000 2.786 90 S HA 0.037 4.507 4.470 0.001 0.000 0.223 90 S C 1.072 175.739 174.600 0.112 0.000 0.956 90 S CA 0.337 58.645 58.200 0.180 0.000 0.961 90 S CB 0.036 63.347 63.200 0.185 0.000 0.784 90 S HN 0.285 nan 8.310 nan 0.000 0.519 91 S N 0.240 115.988 115.700 0.080 0.000 2.893 91 S HA 0.320 4.791 4.470 0.001 0.000 0.258 91 S C -0.215 174.409 174.600 0.041 0.000 1.034 91 S CA -0.625 57.609 58.200 0.056 0.000 1.167 91 S CB 0.181 63.409 63.200 0.046 0.000 1.137 91 S HN 0.518 nan 8.310 nan 0.000 0.650 92 L N 4.385 125.631 121.223 0.038 0.000 2.453 92 L HA 0.370 4.710 4.340 0.001 0.000 0.272 92 L C -2.665 174.222 176.870 0.028 0.000 1.182 92 L CA -1.421 53.431 54.840 0.020 0.000 0.858 92 L CB -0.147 41.911 42.059 -0.003 0.000 1.120 92 L HN -0.114 nan 8.230 nan 0.000 0.474 93 P HA 0.296 nan 4.420 nan 0.000 0.267 93 P C 0.439 177.756 177.300 0.028 0.000 1.209 93 P CA 0.570 63.686 63.100 0.026 0.000 0.763 93 P CB 0.876 32.588 31.700 0.020 0.000 0.816 94 G N 2.062 110.883 108.800 0.035 0.000 2.255 94 G HA2 -0.172 3.789 3.960 0.001 0.000 0.196 94 G HA3 -0.172 3.789 3.960 0.001 0.000 0.196 94 G C -0.148 174.782 174.900 0.051 0.000 0.998 94 G CA -0.590 44.533 45.100 0.038 0.000 0.656 94 G HN 0.468 nan 8.290 nan 0.000 0.490 95 L N 1.784 123.043 121.223 0.061 0.000 2.416 95 L HA 0.407 4.747 4.340 0.001 0.000 0.272 95 L C 1.547 178.461 176.870 0.073 0.000 1.161 95 L CA -0.320 54.571 54.840 0.085 0.000 0.845 95 L CB 0.783 42.907 42.059 0.108 0.000 1.119 95 L HN 0.082 nan 8.230 nan 0.000 0.464 96 M N 2.824 122.470 119.600 0.076 0.000 2.404 96 M HA 0.345 4.825 4.480 0.001 0.000 0.271 96 M C 0.409 176.742 176.300 0.055 0.000 1.128 96 M CA 0.003 55.338 55.300 0.058 0.000 0.982 96 M CB -0.179 32.452 32.600 0.052 0.000 1.445 96 M HN 0.693 nan 8.290 nan 0.000 0.495 97 G N 1.165 110.005 108.800 0.067 0.000 2.321 97 G HA2 0.349 4.310 3.960 0.001 0.000 0.298 97 G HA3 0.349 4.310 3.960 0.001 0.000 0.298 97 G C -3.300 171.643 174.900 0.072 0.000 1.385 97 G CA -0.849 44.285 45.100 0.056 0.000 0.856 97 G HN -0.051 nan 8.290 nan 0.000 0.584 98 P HA 0.384 nan 4.420 nan 0.000 0.275 98 P C -2.647 174.661 177.300 0.014 0.000 1.228 98 P CA -1.007 62.127 63.100 0.057 0.000 0.786 98 P CB 0.483 32.207 31.700 0.040 0.000 0.927 99 P HA 0.140 nan 4.420 nan 0.000 0.267 99 P C -0.484 176.698 177.300 -0.198 0.000 1.200 99 P CA 0.322 63.271 63.100 -0.253 0.000 0.772 99 P CB 0.351 31.784 31.700 -0.445 0.000 0.855 100 K N 1.305 121.553 120.400 -0.254 0.000 2.376 100 K HA 0.742 5.062 4.320 0.001 0.000 0.257 100 K C -0.845 175.599 176.600 -0.259 0.000 0.939 100 K CA -0.832 55.346 56.287 -0.182 0.000 0.809 100 K CB 2.501 34.920 32.500 -0.134 0.000 1.121 100 K HN 0.417 nan 8.250 nan 0.000 0.425 101 A N 2.365 125.027 122.820 -0.262 0.000 2.337 101 A HA 0.667 4.988 4.320 0.001 0.000 0.329 101 A C -0.694 176.537 177.584 -0.589 0.000 1.146 101 A CA -0.715 51.043 52.037 -0.465 0.000 0.800 101 A CB 1.194 19.897 19.000 -0.495 0.000 1.220 101 A HN 0.419 nan 8.150 nan 0.000 0.472 102 V N 2.340 121.839 119.914 -0.691 0.000 2.444 102 V HA 0.471 4.592 4.120 0.001 0.000 0.294 102 V C -1.134 174.489 176.094 -0.785 0.000 1.022 102 V CA -0.264 61.696 62.300 -0.566 0.000 0.850 102 V CB 0.976 32.619 31.823 -0.300 0.000 0.992 102 V HN 0.716 nan 8.190 nan 0.000 0.426 103 F N 5.583 125.427 119.950 -0.176 0.000 2.425 103 F HA 0.859 5.386 4.527 0.000 0.000 0.331 103 F C 0.338 175.966 175.800 -0.287 0.000 1.085 103 F CA -0.642 57.165 58.000 -0.322 0.000 1.028 103 F CB 1.698 40.616 39.000 -0.136 0.000 1.177 103 F HN 0.511 nan 8.300 nan 0.000 0.487 104 M N -0.161 119.268 119.600 -0.286 0.000 2.732 104 M HA 0.596 5.076 4.480 0.001 0.000 0.272 104 M C -1.775 174.429 176.300 -0.159 0.000 1.203 104 M CA -0.678 54.529 55.300 -0.156 0.000 0.841 104 M CB 2.273 34.785 32.600 -0.146 0.000 1.685 104 M HN 0.338 nan 8.290 nan 0.000 0.492 105 T N 1.847 116.380 114.554 -0.035 0.000 2.823 105 T HA 0.687 5.038 4.350 0.001 0.000 0.279 105 T C -2.668 172.034 174.700 0.003 0.000 0.998 105 T CA -0.997 61.110 62.100 0.012 0.000 0.994 105 T CB 1.418 70.324 68.868 0.063 0.000 0.960 105 T HN 0.491 nan 8.240 nan 0.000 0.448 106 P HA 0.383 nan 4.420 nan 0.000 0.271 106 P C 0.364 177.676 177.300 0.021 0.000 1.216 106 P CA -0.474 62.639 63.100 0.021 0.000 0.771 106 P CB 0.784 32.503 31.700 0.032 0.000 0.864 107 R N 1.143 121.652 120.500 0.016 0.000 2.517 107 R HA 0.400 4.740 4.340 0.001 0.000 0.265 107 R C 0.662 176.968 176.300 0.010 0.000 0.921 107 R CA 0.089 56.197 56.100 0.014 0.000 1.054 107 R CB 1.025 31.331 30.300 0.010 0.000 1.340 107 R HN 0.686 nan 8.270 nan 0.000 0.551 108 G N -0.120 108.685 108.800 0.008 0.000 2.519 108 G HA2 0.595 4.556 3.960 0.001 0.000 0.292 108 G HA3 0.595 4.556 3.960 0.001 0.000 0.292 108 G C -1.895 173.005 174.900 0.000 0.000 1.507 108 G CA 0.013 45.115 45.100 0.003 0.000 0.806 108 G HN 0.176 nan 8.290 nan 0.000 0.523 109 A N 0.111 122.929 122.820 -0.003 0.000 2.549 109 A HA 0.825 5.145 4.320 0.001 0.000 0.297 109 A C -1.344 176.233 177.584 -0.011 0.000 1.061 109 A CA -0.578 51.454 52.037 -0.008 0.000 0.690 109 A CB 1.393 20.388 19.000 -0.007 0.000 1.287 109 A HN 0.903 nan 8.150 nan 0.000 0.402 110 I N 1.793 122.354 120.570 -0.016 0.000 2.355 110 I HA 0.514 4.684 4.170 0.001 0.000 0.288 110 I C -0.702 175.404 176.117 -0.019 0.000 0.999 110 I CA -0.035 61.256 61.300 -0.016 0.000 1.163 110 I CB 1.334 39.324 38.000 -0.017 0.000 1.316 110 I HN 0.536 nan 8.210 nan 0.000 0.454 111 L N 6.872 128.085 121.223 -0.016 0.000 2.333 111 L HA 0.684 5.025 4.340 0.001 0.000 0.263 111 L C -2.080 174.781 176.870 -0.015 0.000 1.014 111 L CA -1.654 53.176 54.840 -0.017 0.000 0.820 111 L CB 1.395 43.445 42.059 -0.016 0.000 1.352 111 L HN 0.417 nan 8.230 nan 0.000 0.421 112 P HA 0.263 nan 4.420 nan 0.000 0.274 112 P C -0.696 176.597 177.300 -0.011 0.000 1.231 112 P CA -0.485 62.608 63.100 -0.013 0.000 0.790 112 P CB 1.262 32.953 31.700 -0.014 0.000 0.951 113 S N 0.000 115.694 115.700 -0.010 0.000 2.498 113 S HA 0.000 4.470 4.470 0.001 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517