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 1ts9_1_A DATA FIRST_RESID 5 DATA SEQUENCE LQGVELIARD WIGLXVEVVE SPNHSEVGIK GEVVDETQNT LKIXTEKGLK DATA SEQUENCE VVAKRGRTFR VWYKGKIXRI KGDLINFRPE DRIKRGLXXL KRAKGVWI 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.910 176.870 0.066 0.000 1.165 5 L CA 0.000 54.864 54.840 0.040 0.000 0.813 5 L CB 0.000 42.076 42.059 0.029 0.000 0.961 6 Q N 1.698 121.548 119.800 0.083 0.000 2.172 6 Q HA 0.051 4.410 4.340 0.032 0.000 0.200 6 Q C 2.058 178.159 176.000 0.168 0.000 0.964 6 Q CA 1.740 57.643 55.803 0.166 0.000 0.855 6 Q CB -0.167 28.666 28.738 0.159 0.000 0.918 6 Q HN 0.746 nan 8.270 nan 0.000 0.444 7 G N 0.410 109.267 108.800 0.095 0.000 2.442 7 G HA2 -0.228 3.751 3.960 0.032 0.000 0.219 7 G HA3 -0.228 3.751 3.960 0.032 0.000 0.219 7 G C 1.483 176.418 174.900 0.058 0.000 1.141 7 G CA 0.881 46.016 45.100 0.058 0.000 0.763 7 G HN 0.214 nan 8.290 nan 0.000 0.554 8 V N 1.372 121.323 119.914 0.062 0.000 2.427 8 V HA -0.063 4.076 4.120 0.032 0.000 0.248 8 V C 3.238 179.369 176.094 0.061 0.000 1.051 8 V CA 2.522 64.856 62.300 0.058 0.000 1.048 8 V CB -1.014 30.836 31.823 0.045 0.000 0.666 8 V HN 0.632 nan 8.190 nan 0.000 0.456 9 E N 0.140 120.385 120.200 0.074 0.000 2.160 9 E HA -0.225 4.144 4.350 0.032 0.000 0.195 9 E C 2.014 178.622 176.600 0.015 0.000 0.991 9 E CA 1.759 58.204 56.400 0.075 0.000 0.810 9 E CB -0.709 29.093 29.700 0.170 0.000 0.742 9 E HN 0.650 nan 8.360 nan 0.000 0.466 10 L N -0.078 121.119 121.223 -0.043 0.000 2.275 10 L HA -0.088 4.271 4.340 0.032 0.000 0.215 10 L C 2.405 179.427 176.870 0.254 0.000 1.119 10 L CA 0.422 55.257 54.840 -0.009 0.000 0.790 10 L CB -0.275 41.713 42.059 -0.119 0.000 0.919 10 L HN 0.312 nan 8.230 nan 0.000 0.443 11 I N 0.056 120.716 120.570 0.150 0.000 2.394 11 I HA -0.188 4.001 4.170 0.032 0.000 0.251 11 I C 2.577 178.735 176.117 0.069 0.000 1.136 11 I CA 1.470 62.842 61.300 0.121 0.000 1.425 11 I CB -1.243 36.807 38.000 0.083 0.000 1.079 11 I HN 0.174 nan 8.210 nan 0.000 0.425 12 A N 0.255 123.111 122.820 0.061 0.000 1.997 12 A HA -0.002 4.338 4.320 0.032 0.000 0.212 12 A C 1.689 179.299 177.584 0.043 0.000 1.178 12 A CA -0.034 52.024 52.037 0.036 0.000 0.698 12 A CB -0.087 18.930 19.000 0.028 0.000 0.842 12 A HN 0.257 nan 8.150 nan 0.000 0.458 13 R N 1.525 122.068 120.500 0.071 0.000 2.490 13 R HA 0.206 4.565 4.340 0.032 0.000 0.280 13 R C -0.927 175.457 176.300 0.140 0.000 1.077 13 R CA 0.024 56.176 56.100 0.086 0.000 1.065 13 R CB 0.366 30.698 30.300 0.053 0.000 1.003 13 R HN 0.518 nan 8.270 nan 0.000 0.470 14 D N 2.382 122.841 120.400 0.098 0.000 2.382 14 D HA -0.072 4.587 4.640 0.032 0.000 0.240 14 D C -0.037 176.424 176.300 0.269 0.000 1.146 14 D CA -0.381 53.669 54.000 0.084 0.000 0.897 14 D CB 0.442 41.266 40.800 0.041 0.000 1.197 14 D HN 0.477 nan 8.370 nan 0.000 0.432 15 W N 0.572 121.818 121.300 -0.090 0.000 3.316 15 W HA 0.310 4.967 4.660 -0.005 0.000 0.327 15 W C -0.031 176.450 176.519 -0.065 0.000 1.232 15 W CA -0.885 56.399 57.345 -0.101 0.000 1.805 15 W CB -0.766 28.604 29.460 -0.150 0.000 1.090 15 W HN 0.333 nan 8.180 nan 0.000 0.654 16 I N 1.378 122.040 120.570 0.154 0.000 2.668 16 I HA 0.162 4.351 4.170 0.032 0.000 0.285 16 I C 1.597 177.758 176.117 0.073 0.000 1.168 16 I CA 1.614 62.966 61.300 0.087 0.000 1.424 16 I CB -0.087 37.945 38.000 0.054 0.000 1.377 16 I HN 0.322 nan 8.210 nan 0.000 0.560 17 G N 5.012 113.845 108.800 0.056 0.000 2.194 17 G HA2 -0.207 3.772 3.960 0.032 0.000 0.236 17 G HA3 -0.207 3.772 3.960 0.032 0.000 0.236 17 G C 0.110 175.035 174.900 0.041 0.000 0.987 17 G CA -0.405 44.721 45.100 0.044 0.000 0.635 17 G HN 0.453 nan 8.290 nan 0.000 0.520 21 E N 0.979 121.464 120.200 0.475 0.000 2.278 21 E HA 0.659 5.028 4.350 0.032 0.000 0.272 21 E C -1.623 175.162 176.600 0.308 0.000 0.890 21 E CA -0.771 55.853 56.400 0.374 0.000 0.770 21 E CB 2.507 32.468 29.700 0.435 0.000 1.212 21 E HN 0.855 nan 8.360 nan 0.000 0.415 22 V N 5.293 125.341 119.914 0.222 0.000 2.439 22 V HA 0.045 4.184 4.120 0.032 0.000 0.271 22 V C 1.170 177.259 176.094 -0.008 0.000 1.040 22 V CA 0.118 62.441 62.300 0.038 0.000 1.002 22 V CB 0.792 32.623 31.823 0.013 0.000 1.000 22 V HN 0.669 nan 8.190 nan 0.000 0.477 23 V N 1.428 121.299 119.914 -0.071 0.000 3.523 23 V HA 0.438 4.578 4.120 0.032 0.000 0.255 23 V C 0.494 176.544 176.094 -0.073 0.000 1.226 23 V CA 0.328 62.603 62.300 -0.041 0.000 1.092 23 V CB -0.127 31.683 31.823 -0.022 0.000 0.817 23 V HN 0.801 nan 8.190 nan 0.000 0.458 24 E N 0.254 120.369 120.200 -0.141 0.000 2.331 24 E HA 0.740 5.110 4.350 0.032 0.000 0.275 24 E C -1.205 175.279 176.600 -0.193 0.000 0.895 24 E CA -0.211 56.110 56.400 -0.132 0.000 0.753 24 E CB 2.327 31.959 29.700 -0.113 0.000 1.216 24 E HN 0.265 nan 8.360 nan 0.000 0.434 25 S N 1.615 117.217 115.700 -0.163 0.000 2.578 25 S HA 0.275 4.765 4.470 0.032 0.000 0.285 25 S C -2.378 172.072 174.600 -0.250 0.000 1.126 25 S CA -0.973 57.110 58.200 -0.194 0.000 0.878 25 S CB 1.303 64.397 63.200 -0.177 0.000 1.091 25 S HN 0.389 nan 8.310 nan 0.000 0.450 26 P HA -0.002 nan 4.420 nan 0.000 0.225 26 P C 0.053 177.045 177.300 -0.512 0.000 1.156 26 P CA 0.620 63.522 63.100 -0.330 0.000 0.787 26 P CB -0.387 31.209 31.700 -0.174 0.000 0.802 27 N N -0.305 118.201 118.700 -0.323 0.000 2.767 27 N HA 0.050 4.809 4.740 0.032 0.000 0.238 27 N C 0.789 176.182 175.510 -0.194 0.000 1.083 27 N CA -0.354 52.569 53.050 -0.211 0.000 0.964 27 N CB 0.015 38.451 38.487 -0.085 0.000 1.252 27 N HN -0.022 nan 8.380 nan 0.000 0.512 28 H N 0.239 119.301 119.070 -0.014 0.000 2.400 28 H HA -0.233 4.343 4.556 0.033 0.000 0.295 28 H C 2.192 177.515 175.328 -0.007 0.000 1.118 28 H CA 2.128 58.168 56.048 -0.013 0.000 1.256 28 H CB -0.081 29.675 29.762 -0.009 0.000 1.365 28 H HN 0.580 nan 8.280 nan 0.000 0.502 29 S N 0.563 116.330 115.700 0.111 0.000 2.547 29 S HA -0.132 4.358 4.470 0.032 0.000 0.235 29 S C 1.592 176.217 174.600 0.041 0.000 0.980 29 S CA 1.030 59.270 58.200 0.067 0.000 0.941 29 S CB -0.044 63.189 63.200 0.055 0.000 0.763 29 S HN 0.553 nan 8.310 nan 0.000 0.532 30 E N 0.637 120.850 120.200 0.022 0.000 2.427 30 E HA 0.136 4.506 4.350 0.032 0.000 0.196 30 E C 0.474 177.085 176.600 0.018 0.000 1.028 30 E CA 0.038 56.448 56.400 0.016 0.000 0.864 30 E CB 0.114 29.811 29.700 -0.006 0.000 0.813 30 E HN 0.414 nan 8.360 nan 0.000 0.514 31 V N 0.532 120.455 119.914 0.015 0.000 2.694 31 V HA 0.119 4.259 4.120 0.032 0.000 0.306 31 V C 1.182 177.298 176.094 0.036 0.000 1.054 31 V CA 1.694 64.005 62.300 0.018 0.000 1.161 31 V CB 0.468 32.304 31.823 0.023 0.000 0.916 31 V HN 0.541 nan 8.190 nan 0.000 0.490 32 G N 5.283 114.112 108.800 0.048 0.000 2.234 32 G HA2 -0.225 3.754 3.960 0.032 0.000 0.235 32 G HA3 -0.225 3.754 3.960 0.032 0.000 0.235 32 G C 0.255 175.196 174.900 0.069 0.000 0.997 32 G CA 0.085 45.221 45.100 0.058 0.000 0.623 32 G HN 0.865 nan 8.290 nan 0.000 0.514 33 I N 1.802 122.417 120.570 0.074 0.000 2.662 33 I HA 0.272 4.461 4.170 0.032 0.000 0.285 33 I C 0.561 176.747 176.117 0.116 0.000 1.161 33 I CA 0.823 62.175 61.300 0.086 0.000 1.415 33 I CB 0.761 38.819 38.000 0.097 0.000 1.385 33 I HN 0.226 nan 8.210 nan 0.000 0.552 34 K N 5.163 125.614 120.400 0.086 0.000 2.501 34 K HA 0.773 5.113 4.320 0.032 0.000 0.252 34 K C -0.651 175.966 176.600 0.029 0.000 0.934 34 K CA -0.491 55.844 56.287 0.081 0.000 0.797 34 K CB 2.303 34.836 32.500 0.054 0.000 1.270 34 K HN 0.768 nan 8.250 nan 0.000 0.431 35 G N 1.679 110.490 108.800 0.019 0.000 2.323 35 G HA2 0.066 4.046 3.960 0.032 0.000 0.291 35 G HA3 0.066 4.046 3.960 0.032 0.000 0.291 35 G C -1.826 173.072 174.900 -0.004 0.000 1.278 35 G CA -0.811 44.281 45.100 -0.013 0.000 0.860 35 G HN 0.575 nan 8.290 nan 0.000 0.504 36 E N -0.186 120.010 120.200 -0.007 0.000 2.197 36 E HA 0.512 4.881 4.350 0.032 0.000 0.281 36 E C -0.133 176.482 176.600 0.025 0.000 0.995 36 E CA -0.608 55.794 56.400 0.003 0.000 0.808 36 E CB 1.545 31.239 29.700 -0.009 0.000 1.093 36 E HN 0.311 nan 8.360 nan 0.000 0.394 37 V N 5.854 125.792 119.914 0.041 0.000 2.485 37 V HA -0.035 4.104 4.120 0.032 0.000 0.287 37 V C 1.173 177.290 176.094 0.037 0.000 1.022 37 V CA 0.223 62.553 62.300 0.050 0.000 1.067 37 V CB 0.749 32.625 31.823 0.087 0.000 0.967 37 V HN 0.712 nan 8.190 nan 0.000 0.479 38 V N 0.186 120.116 119.914 0.027 0.000 3.643 38 V HA 0.473 4.612 4.120 0.032 0.000 0.280 38 V C 0.279 176.382 176.094 0.015 0.000 1.351 38 V CA 0.414 62.725 62.300 0.019 0.000 1.073 38 V CB 0.390 32.221 31.823 0.014 0.000 0.863 38 V HN 0.793 nan 8.190 nan 0.000 0.436 39 D N -0.617 119.791 120.400 0.013 0.000 2.683 39 D HA 0.430 5.089 4.640 0.032 0.000 0.246 39 D C -1.599 174.695 176.300 -0.010 0.000 1.238 39 D CA -0.261 53.740 54.000 0.003 0.000 0.759 39 D CB 2.522 43.321 40.800 -0.001 0.000 1.349 39 D HN 0.382 nan 8.370 nan 0.000 0.426 40 E N 0.536 120.721 120.200 -0.025 0.000 2.352 40 E HA 0.591 4.960 4.350 0.032 0.000 0.280 40 E C -1.252 175.309 176.600 -0.064 0.000 0.930 40 E CA -0.576 55.788 56.400 -0.059 0.000 0.765 40 E CB 1.636 31.289 29.700 -0.078 0.000 1.219 40 E HN 0.483 nan 8.360 nan 0.000 0.434 41 T N -0.491 114.014 114.554 -0.083 0.000 2.858 41 T HA 0.190 4.560 4.350 0.032 0.000 0.285 41 T C 0.954 175.591 174.700 -0.105 0.000 1.052 41 T CA -0.587 61.469 62.100 -0.073 0.000 1.009 41 T CB 1.460 70.294 68.868 -0.056 0.000 1.241 41 T HN 0.562 nan 8.240 nan 0.000 0.542 42 Q N 0.081 119.828 119.800 -0.088 0.000 2.135 42 Q HA -0.145 4.215 4.340 0.032 0.000 0.204 42 Q C 1.027 176.930 176.000 -0.163 0.000 0.981 42 Q CA 1.741 57.478 55.803 -0.111 0.000 0.856 42 Q CB -0.127 28.569 28.738 -0.071 0.000 0.902 42 Q HN 0.645 nan 8.270 nan 0.000 0.425 43 N N -0.134 118.489 118.700 -0.128 0.000 2.220 43 N HA 0.038 4.798 4.740 0.032 0.000 0.195 43 N C -0.032 175.417 175.510 -0.101 0.000 1.123 43 N CA 0.822 53.794 53.050 -0.129 0.000 0.874 43 N CB 1.328 39.757 38.487 -0.096 0.000 0.995 43 N HN 0.285 nan 8.380 nan 0.000 0.498 44 T N -1.988 112.509 114.554 -0.096 0.000 2.864 44 T HA 0.670 5.040 4.350 0.032 0.000 0.299 44 T C -1.076 173.572 174.700 -0.086 0.000 1.166 44 T CA -0.747 61.314 62.100 -0.065 0.000 1.007 44 T CB 1.831 70.679 68.868 -0.033 0.000 1.219 44 T HN -0.136 nan 8.240 nan 0.000 0.506 45 L N 1.313 122.503 121.223 -0.055 0.000 2.385 45 L HA 0.574 4.934 4.340 0.032 0.000 0.273 45 L C -0.219 176.650 176.870 -0.002 0.000 0.990 45 L CA -0.954 53.850 54.840 -0.060 0.000 0.821 45 L CB 2.155 44.141 42.059 -0.122 0.000 1.279 45 L HN 0.632 nan 8.230 nan 0.000 0.412 46 K N 4.717 125.118 120.400 0.001 0.000 2.240 46 K HA 0.662 5.002 4.320 0.032 0.000 0.271 46 K C -0.817 175.799 176.600 0.027 0.000 1.018 46 K CA -0.394 55.903 56.287 0.016 0.000 0.874 46 K CB 2.043 34.548 32.500 0.008 0.000 1.098 46 K HN 0.413 nan 8.250 nan 0.000 0.458 50 E N 0.383 120.576 120.200 -0.011 0.000 2.118 50 E HA -0.096 4.273 4.350 0.032 0.000 0.195 50 E C 1.242 177.837 176.600 -0.008 0.000 0.992 50 E CA 1.213 57.604 56.400 -0.016 0.000 0.804 50 E CB -0.070 29.619 29.700 -0.019 0.000 0.741 50 E HN 0.510 nan 8.360 nan 0.000 0.458 51 K N -0.906 119.493 120.400 -0.002 0.000 2.402 51 K HA 0.207 4.547 4.320 0.032 0.000 0.204 51 K C 0.410 177.012 176.600 0.003 0.000 1.056 51 K CA 0.096 56.384 56.287 0.000 0.000 1.069 51 K CB 1.871 34.372 32.500 0.002 0.000 0.888 51 K HN 0.074 nan 8.250 nan 0.000 0.546 52 G N 0.412 109.215 108.800 0.005 0.000 2.512 52 G HA2 0.408 4.387 3.960 0.032 0.000 0.186 52 G HA3 0.408 4.387 3.960 0.032 0.000 0.186 52 G C -1.933 172.973 174.900 0.010 0.000 1.189 52 G CA -0.795 44.309 45.100 0.008 0.000 0.994 52 G HN -0.020 nan 8.290 nan 0.000 0.506 53 L N 0.432 121.663 121.223 0.014 0.000 2.431 53 L HA 0.671 5.030 4.340 0.032 0.000 0.266 53 L C -0.920 175.964 176.870 0.023 0.000 0.978 53 L CA -0.993 53.857 54.840 0.017 0.000 0.822 53 L CB 2.518 44.585 42.059 0.013 0.000 1.310 53 L HN 0.256 nan 8.230 nan 0.000 0.409 54 K N 1.987 122.405 120.400 0.030 0.000 2.469 54 K HA 0.602 4.941 4.320 0.032 0.000 0.254 54 K C -1.484 175.140 176.600 0.041 0.000 0.939 54 K CA -0.692 55.618 56.287 0.038 0.000 0.812 54 K CB 3.319 35.850 32.500 0.050 0.000 1.301 54 K HN 0.302 nan 8.250 nan 0.000 0.433 55 V N 2.465 122.402 119.914 0.038 0.000 2.417 55 V HA 0.522 4.662 4.120 0.032 0.000 0.291 55 V C -1.184 174.941 176.094 0.052 0.000 1.024 55 V CA -0.590 61.732 62.300 0.036 0.000 0.861 55 V CB 1.556 33.392 31.823 0.021 0.000 0.985 55 V HN 0.424 nan 8.190 nan 0.000 0.436 56 V N 6.888 126.847 119.914 0.074 0.000 2.531 56 V HA 0.735 4.874 4.120 0.032 0.000 0.301 56 V C 0.536 176.697 176.094 0.112 0.000 1.034 56 V CA -0.321 62.047 62.300 0.115 0.000 0.865 56 V CB 1.523 33.477 31.823 0.219 0.000 0.995 56 V HN 1.139 nan 8.190 nan 0.000 0.424 57 A N 4.149 127.015 122.820 0.077 0.000 2.406 57 A HA 0.407 4.746 4.320 0.032 0.000 0.243 57 A C 1.039 178.694 177.584 0.119 0.000 1.082 57 A CA 0.037 52.103 52.037 0.048 0.000 0.786 57 A CB 0.316 19.320 19.000 0.007 0.000 1.029 57 A HN 0.938 nan 8.150 nan 0.000 0.495 58 K N 0.374 120.811 120.400 0.061 0.000 2.166 58 K HA 0.023 4.363 4.320 0.032 0.000 0.201 58 K C 0.389 177.022 176.600 0.054 0.000 1.052 58 K CA 0.407 56.767 56.287 0.121 0.000 0.969 58 K CB 0.009 32.474 32.500 -0.058 0.000 0.761 58 K HN 0.634 nan 8.250 nan 0.000 0.459 59 R N 0.616 121.096 120.500 -0.033 0.000 2.502 59 R HA -0.028 4.332 4.340 0.032 0.000 0.292 59 R C 0.823 177.092 176.300 -0.052 0.000 0.998 59 R CA 0.900 56.965 56.100 -0.058 0.000 1.056 59 R CB 0.116 30.371 30.300 -0.075 0.000 0.939 59 R HN 0.548 nan 8.270 nan 0.000 0.411 60 G N 2.538 111.305 108.800 -0.055 0.000 2.205 60 G HA2 -0.325 3.654 3.960 0.032 0.000 0.261 60 G HA3 -0.325 3.654 3.960 0.032 0.000 0.261 60 G C 0.056 174.888 174.900 -0.113 0.000 0.980 60 G CA 0.165 45.222 45.100 -0.072 0.000 0.632 60 G HN 0.452 nan 8.290 nan 0.000 0.533 61 R N 0.453 120.867 120.500 -0.143 0.000 2.500 61 R HA 0.712 5.071 4.340 0.032 0.000 0.277 61 R C 0.023 176.093 176.300 -0.383 0.000 1.026 61 R CA 0.241 56.139 56.100 -0.337 0.000 1.058 61 R CB 1.073 31.050 30.300 -0.539 0.000 1.078 61 R HN 0.124 nan 8.270 nan 0.000 0.509 62 T N 2.512 116.771 114.554 -0.492 0.000 2.824 62 T HA 0.571 4.940 4.350 0.032 0.000 0.282 62 T C -1.045 173.399 174.700 -0.426 0.000 0.993 62 T CA -0.441 61.489 62.100 -0.282 0.000 0.967 62 T CB 0.470 69.262 68.868 -0.127 0.000 0.960 62 T HN 0.209 nan 8.240 nan 0.000 0.441 63 F N 1.471 121.488 119.950 0.112 0.000 2.508 63 F HA 0.570 5.120 4.527 0.039 0.000 0.325 63 F C 0.813 176.618 175.800 0.009 0.000 1.090 63 F CA -1.200 56.870 58.000 0.116 0.000 0.945 63 F CB 1.583 40.744 39.000 0.268 0.000 1.156 63 F HN 0.141 nan 8.300 nan 0.000 0.463 64 R N 1.641 122.222 120.500 0.135 0.000 2.312 64 R HA 0.739 5.099 4.340 0.032 0.000 0.311 64 R C -1.409 174.782 176.300 -0.181 0.000 1.004 64 R CA -0.740 55.283 56.100 -0.130 0.000 0.902 64 R CB 1.832 31.983 30.300 -0.249 0.000 1.073 64 R HN 0.438 nan 8.270 nan 0.000 0.457 65 V N 3.227 122.926 119.914 -0.358 0.000 2.588 65 V HA 0.334 4.474 4.120 0.032 0.000 0.304 65 V C -0.446 175.468 176.094 -0.300 0.000 1.042 65 V CA -1.026 61.101 62.300 -0.287 0.000 0.877 65 V CB 2.104 33.595 31.823 -0.553 0.000 0.996 65 V HN 0.698 nan 8.190 nan 0.000 0.425 66 W N 4.460 125.705 121.300 -0.093 0.000 2.335 66 W HA 0.509 5.186 4.660 0.028 0.000 0.306 66 W C -0.856 175.689 176.519 0.045 0.000 1.216 66 W CA -0.209 57.122 57.345 -0.023 0.000 1.237 66 W CB 1.221 30.668 29.460 -0.021 0.000 1.243 66 W HN 0.622 nan 8.180 nan 0.000 0.493 67 Y N 3.530 123.832 120.300 0.004 0.000 2.399 67 Y HA 0.143 4.713 4.550 0.033 0.000 0.327 67 Y C 0.215 176.106 175.900 -0.014 0.000 1.111 67 Y CA -1.826 56.258 58.100 -0.027 0.000 1.047 67 Y CB 0.932 39.332 38.460 -0.100 0.000 1.259 67 Y HN 0.542 nan 8.280 nan 0.000 0.434 68 K N 4.716 124.882 120.400 -0.389 0.000 3.490 68 K HA -0.227 4.112 4.320 0.032 0.000 0.273 68 K C 0.944 177.453 176.600 -0.152 0.000 0.916 68 K CA 1.216 57.291 56.287 -0.354 0.000 0.718 68 K CB -1.484 30.667 32.500 -0.581 0.000 1.477 68 K HN 1.396 nan 8.250 nan 0.000 0.452 69 G N -0.386 108.381 108.800 -0.056 0.000 2.184 69 G HA2 -0.361 3.618 3.960 0.032 0.000 0.264 69 G HA3 -0.361 3.618 3.960 0.032 0.000 0.264 69 G C -0.003 174.892 174.900 -0.007 0.000 0.975 69 G CA 1.101 46.192 45.100 -0.014 0.000 0.642 69 G HN 0.430 nan 8.290 nan 0.000 0.536 70 K N -0.714 119.674 120.400 -0.020 0.000 2.352 70 K HA 0.855 5.194 4.320 0.032 0.000 0.240 70 K C 0.076 176.605 176.600 -0.118 0.000 1.017 70 K CA -0.936 55.323 56.287 -0.047 0.000 0.851 70 K CB 1.957 34.436 32.500 -0.035 0.000 1.261 70 K HN 0.167 nan 8.250 nan 0.000 0.451 74 I N 2.560 123.220 120.570 0.149 0.000 2.533 74 I HA 0.360 4.549 4.170 0.032 0.000 0.290 74 I C -0.287 176.020 176.117 0.316 0.000 1.056 74 I CA -1.011 60.437 61.300 0.246 0.000 1.057 74 I CB 2.419 40.646 38.000 0.378 0.000 1.240 74 I HN 0.294 nan 8.210 nan 0.000 0.423 75 K N 3.440 123.964 120.400 0.206 0.000 2.322 75 K HA 0.227 4.566 4.320 0.032 0.000 0.283 75 K C 1.206 177.925 176.600 0.199 0.000 1.042 75 K CA -0.113 56.268 56.287 0.156 0.000 0.958 75 K CB 1.186 33.733 32.500 0.080 0.000 0.984 75 K HN 0.873 nan 8.250 nan 0.000 0.473 76 G N 2.573 111.511 108.800 0.229 0.000 2.448 76 G HA2 -0.242 3.737 3.960 0.032 0.000 0.219 76 G HA3 -0.242 3.737 3.960 0.032 0.000 0.219 76 G C 0.783 175.680 174.900 -0.007 0.000 1.127 76 G CA 0.545 45.761 45.100 0.194 0.000 0.766 76 G HN 0.623 nan 8.290 nan 0.000 0.552 77 D N 0.057 120.458 120.400 0.001 0.000 2.311 77 D HA -0.055 4.604 4.640 0.032 0.000 0.212 77 D C 2.143 178.454 176.300 0.017 0.000 0.972 77 D CA 0.480 54.457 54.000 -0.038 0.000 0.887 77 D CB 0.070 40.873 40.800 0.006 0.000 0.915 77 D HN 0.228 nan 8.370 nan 0.000 0.497 78 L N -0.157 121.110 121.223 0.075 0.000 2.446 78 L HA 0.107 4.466 4.340 0.032 0.000 0.219 78 L C 1.903 178.896 176.870 0.205 0.000 1.116 78 L CA 0.666 55.614 54.840 0.181 0.000 0.844 78 L CB -0.152 41.990 42.059 0.139 0.000 0.970 78 L HN 0.122 nan 8.230 nan 0.000 0.457 79 I N -3.245 117.309 120.570 -0.026 0.000 4.050 79 I HA 0.266 4.455 4.170 0.032 0.000 0.327 79 I C 0.385 176.319 176.117 -0.305 0.000 1.473 79 I CA -0.280 60.938 61.300 -0.136 0.000 1.124 79 I CB -0.090 37.642 38.000 -0.447 0.000 1.129 79 I HN 0.135 nan 8.210 nan 0.000 0.428 80 N N 2.116 120.479 118.700 -0.561 0.000 3.245 80 N HA 0.235 4.995 4.740 0.032 0.000 0.296 80 N C -1.181 173.777 175.510 -0.920 0.000 1.254 80 N CA -0.094 52.581 53.050 -0.626 0.000 1.190 80 N CB -0.402 37.779 38.487 -0.510 0.000 1.460 80 N HN 0.371 nan 8.380 nan 0.000 0.538 81 F N -0.729 119.155 119.950 -0.109 0.000 2.643 81 F HA 0.464 5.005 4.527 0.023 0.000 0.314 81 F C 0.705 176.453 175.800 -0.086 0.000 1.096 81 F CA -1.368 56.583 58.000 -0.081 0.000 0.953 81 F CB 1.148 40.107 39.000 -0.069 0.000 1.345 81 F HN -0.193 nan 8.300 nan 0.000 0.468 82 R N 1.320 121.908 120.500 0.147 0.000 2.738 82 R HA 0.151 4.510 4.340 0.032 0.000 0.268 82 R C -1.797 174.527 176.300 0.040 0.000 1.062 82 R CA -1.515 54.617 56.100 0.053 0.000 1.158 82 R CB 0.136 30.460 30.300 0.039 0.000 1.046 82 R HN 0.260 nan 8.270 nan 0.000 0.493 83 P HA -0.221 nan 4.420 nan 0.000 0.215 83 P C 0.999 178.299 177.300 -0.001 0.000 1.157 83 P CA 1.657 64.756 63.100 -0.001 0.000 0.874 83 P CB 0.099 31.795 31.700 -0.006 0.000 0.790 84 E N -0.481 119.717 120.200 -0.002 0.000 2.085 84 E HA -0.270 4.100 4.350 0.032 0.000 0.194 84 E C 1.815 178.401 176.600 -0.024 0.000 0.994 84 E CA 1.500 57.894 56.400 -0.011 0.000 0.801 84 E CB -1.125 28.569 29.700 -0.010 0.000 0.743 84 E HN 0.155 nan 8.360 nan 0.000 0.453 85 D N 1.406 121.792 120.400 -0.022 0.000 2.097 85 D HA -0.146 4.513 4.640 0.032 0.000 0.195 85 D C 2.072 178.318 176.300 -0.090 0.000 0.989 85 D CA 1.167 55.127 54.000 -0.065 0.000 0.827 85 D CB -0.119 40.657 40.800 -0.040 0.000 0.966 85 D HN 0.166 nan 8.370 nan 0.000 0.456 86 R N -0.117 120.367 120.500 -0.027 0.000 2.193 86 R HA -0.027 4.333 4.340 0.032 0.000 0.229 86 R C 2.542 178.826 176.300 -0.027 0.000 1.110 86 R CA 0.591 56.682 56.100 -0.016 0.000 0.988 86 R CB -0.113 30.200 30.300 0.021 0.000 0.871 86 R HN 0.358 nan 8.270 nan 0.000 0.458 87 I N 0.663 121.217 120.570 -0.027 0.000 2.252 87 I HA -0.267 3.922 4.170 0.032 0.000 0.245 87 I C 2.536 178.631 176.117 -0.037 0.000 1.102 87 I CA 1.238 62.525 61.300 -0.022 0.000 1.385 87 I CB -0.209 37.781 38.000 -0.017 0.000 1.064 87 I HN 0.112 nan 8.210 nan 0.000 0.414 88 K N 1.098 121.464 120.400 -0.057 0.000 2.097 88 K HA -0.123 4.217 4.320 0.032 0.000 0.205 88 K C 2.299 178.853 176.600 -0.077 0.000 1.050 88 K CA 1.092 57.339 56.287 -0.067 0.000 0.938 88 K CB 0.072 32.524 32.500 -0.080 0.000 0.718 88 K HN 0.173 nan 8.250 nan 0.000 0.442 89 R N -0.497 119.942 120.500 -0.101 0.000 2.092 89 R HA -0.062 4.298 4.340 0.032 0.000 0.231 89 R C 2.406 178.680 176.300 -0.044 0.000 1.119 89 R CA 1.249 57.288 56.100 -0.102 0.000 0.970 89 R CB -0.401 29.807 30.300 -0.154 0.000 0.864 89 R HN 0.321 nan 8.270 nan 0.000 0.440 90 G N 1.737 110.522 108.800 -0.025 0.000 2.421 90 G HA2 -0.203 3.776 3.960 0.032 0.000 0.216 90 G HA3 -0.203 3.776 3.960 0.032 0.000 0.216 90 G C 0.719 175.615 174.900 -0.007 0.000 1.171 90 G CA 0.181 45.281 45.100 -0.000 0.000 0.775 90 G HN 0.086 nan 8.290 nan 0.000 0.543 95 K N 0.646 121.037 120.400 -0.014 0.000 2.057 95 K HA -0.097 4.243 4.320 0.032 0.000 0.207 95 K C 1.841 178.446 176.600 0.008 0.000 1.049 95 K CA 1.947 58.225 56.287 -0.016 0.000 0.931 95 K CB -0.139 32.342 32.500 -0.031 0.000 0.714 95 K HN 0.349 nan 8.250 nan 0.000 0.440 96 R N 0.491 120.999 120.500 0.012 0.000 2.096 96 R HA -0.052 4.307 4.340 0.032 0.000 0.235 96 R C 2.131 178.444 176.300 0.022 0.000 1.127 96 R CA 1.261 57.374 56.100 0.022 0.000 0.968 96 R CB -0.258 30.054 30.300 0.020 0.000 0.861 96 R HN 0.169 nan 8.270 nan 0.000 0.440 97 A N 0.513 123.344 122.820 0.019 0.000 2.238 97 A HA 0.025 4.364 4.320 0.032 0.000 0.208 97 A C 1.363 178.958 177.584 0.019 0.000 1.177 97 A CA 0.632 52.681 52.037 0.020 0.000 0.804 97 A CB 0.210 19.222 19.000 0.021 0.000 0.823 97 A HN 0.014 nan 8.150 nan 0.000 0.482 98 K N -1.720 118.691 120.400 0.018 0.000 2.412 98 K HA 0.196 4.535 4.320 0.032 0.000 0.202 98 K C 1.038 177.656 176.600 0.029 0.000 1.102 98 K CA 0.700 56.998 56.287 0.018 0.000 1.027 98 K CB 0.454 32.959 32.500 0.008 0.000 0.931 98 K HN 0.662 nan 8.250 nan 0.000 0.557 99 G N 2.012 110.833 108.800 0.036 0.000 2.160 99 G HA2 -0.230 3.749 3.960 0.032 0.000 0.251 99 G HA3 -0.230 3.749 3.960 0.032 0.000 0.251 99 G C 0.065 175.012 174.900 0.078 0.000 1.008 99 G CA 0.426 45.557 45.100 0.052 0.000 0.724 99 G HN 0.093 nan 8.290 nan 0.000 0.514 100 V N 1.522 121.475 119.914 0.066 0.000 2.472 100 V HA 0.482 4.621 4.120 0.032 0.000 0.290 100 V C 1.508 177.663 176.094 0.102 0.000 1.037 100 V CA -0.244 62.103 62.300 0.079 0.000 0.908 100 V CB 1.288 33.104 31.823 -0.011 0.000 0.985 100 V HN 0.509 nan 8.190 nan 0.000 0.454 101 W N 4.784 126.084 121.300 -0.000 0.000 2.678 101 W HA 0.306 4.991 4.660 0.041 0.000 0.256 101 W C 0.091 176.609 176.519 -0.003 0.000 1.280 101 W CA 0.286 57.630 57.345 -0.001 0.000 1.345 101 W CB 0.154 29.613 29.460 -0.002 0.000 1.118 101 W HN 0.489 nan 8.180 nan 0.000 0.629 102 I N 0.000 120.181 120.570 -0.649 0.000 2.984 102 I HA 0.000 4.189 4.170 0.032 0.000 0.288 102 I CA 0.000 60.901 61.300 -0.665 0.000 1.566 102 I CB 0.000 37.262 38.000 -1.230 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494