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 1w89_1_A DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.280 175.328 -0.080 0.000 0.993 -2 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 -2 H CB 0.000 29.666 29.762 -0.160 0.000 1.292 -1 G N 0.265 109.106 108.800 0.068 0.000 2.453 -1 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.215 -1 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.215 -1 G C 0.785 175.716 174.900 0.052 0.000 1.147 -1 G CA 0.390 45.516 45.100 0.043 0.000 0.802 -1 G HN 0.239 nan 8.290 nan 0.000 0.535 0 S N 0.234 115.977 115.700 0.072 0.000 2.545 0 S HA 0.319 4.789 4.470 -0.001 0.000 0.275 0 S C 1.819 176.523 174.600 0.174 0.000 1.299 0 S CA 0.310 58.574 58.200 0.108 0.000 1.048 0 S CB 1.077 64.350 63.200 0.122 0.000 0.938 0 S HN 0.384 nan 8.310 nan 0.000 0.496 1 T N 0.713 115.357 114.554 0.151 0.000 3.113 1 T HA 0.077 4.427 4.350 -0.001 0.000 0.263 1 T C 0.686 175.461 174.700 0.126 0.000 1.143 1 T CA 0.668 62.868 62.100 0.167 0.000 1.090 1 T CB -0.628 68.296 68.868 0.094 0.000 0.922 1 T HN 0.687 nan 8.240 nan 0.000 0.521 2 T N 0.483 115.096 114.554 0.097 0.000 2.881 2 T HA 0.683 5.032 4.350 -0.001 0.000 0.290 2 T C -0.966 173.731 174.700 -0.004 0.000 1.000 2 T CA -1.131 60.901 62.100 -0.113 0.000 0.978 2 T CB 1.440 70.251 68.868 -0.096 0.000 0.997 2 T HN 0.422 nan 8.240 nan 0.000 0.443 3 F N -0.367 119.545 119.950 -0.062 0.000 2.678 3 F HA 0.627 5.154 4.527 -0.001 0.000 0.308 3 F C -1.051 174.718 175.800 -0.052 0.000 1.118 3 F CA -1.382 56.584 58.000 -0.056 0.000 0.959 3 F CB 0.989 39.939 39.000 -0.082 0.000 1.305 3 F HN 0.387 nan 8.300 nan 0.000 0.443 4 N N 2.387 121.185 118.700 0.162 0.000 2.499 4 N HA 0.312 5.051 4.740 -0.001 0.000 0.281 4 N C -0.574 175.044 175.510 0.180 0.000 1.098 4 N CA -0.375 52.746 53.050 0.117 0.000 0.979 4 N CB 1.762 40.323 38.487 0.123 0.000 1.121 4 N HN 0.488 nan 8.380 nan 0.000 0.466 5 I N 2.512 123.140 120.570 0.097 0.000 2.452 5 I HA -0.027 4.143 4.170 -0.001 0.000 0.287 5 I C 1.553 177.631 176.117 -0.065 0.000 1.079 5 I CA 0.429 61.750 61.300 0.035 0.000 1.387 5 I CB 1.022 39.006 38.000 -0.026 0.000 1.404 5 I HN 0.497 nan 8.210 nan 0.000 0.522 6 Q N 3.533 123.344 119.800 0.017 0.000 2.302 6 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 6 Q C -0.645 175.460 176.000 0.175 0.000 0.936 6 Q CA 0.836 56.705 55.803 0.110 0.000 0.886 6 Q CB 0.493 29.298 28.738 0.111 0.000 0.986 6 Q HN 0.900 nan 8.270 nan 0.000 0.487 7 D N -4.892 115.539 120.400 0.053 0.000 2.865 7 D HA 0.215 4.855 4.640 -0.001 0.000 0.343 7 D C 0.712 177.053 176.300 0.067 0.000 1.372 7 D CA -0.228 53.850 54.000 0.129 0.000 0.862 7 D CB -0.366 40.522 40.800 0.147 0.000 1.425 7 D HN -0.094 nan 8.370 nan 0.000 0.501 8 G N -0.309 108.558 108.800 0.111 0.000 2.553 8 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 8 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 8 G C -0.830 174.151 174.900 0.135 0.000 1.195 8 G CA 1.603 46.770 45.100 0.111 0.000 0.779 8 G HN 0.497 nan 8.290 nan 0.000 0.577 9 P HA -0.062 nan 4.420 nan 0.000 0.216 9 P C 1.238 178.589 177.300 0.085 0.000 1.150 9 P CA 1.523 64.677 63.100 0.090 0.000 0.843 9 P CB -0.005 31.735 31.700 0.067 0.000 0.787 10 D N -1.744 118.705 120.400 0.083 0.000 2.097 10 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 10 D C 1.667 177.996 176.300 0.049 0.000 0.989 10 D CA 0.956 54.986 54.000 0.049 0.000 0.827 10 D CB -0.767 40.060 40.800 0.045 0.000 0.966 10 D HN 0.023 nan 8.370 nan 0.000 0.456 11 F N 0.589 120.516 119.950 -0.037 0.000 2.134 11 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 11 F C 2.380 178.180 175.800 -0.000 0.000 1.097 11 F CA 1.469 59.451 58.000 -0.030 0.000 1.264 11 F CB -0.170 38.808 39.000 -0.036 0.000 1.001 11 F HN -0.042 nan 8.300 nan 0.000 0.479 12 Q N 0.392 120.292 119.800 0.166 0.000 2.123 12 Q HA -0.192 4.147 4.340 -0.001 0.000 0.199 12 Q C 1.719 177.720 176.000 0.002 0.000 0.966 12 Q CA 2.087 57.955 55.803 0.108 0.000 0.845 12 Q CB -0.409 28.410 28.738 0.134 0.000 0.907 12 Q HN 0.521 nan 8.270 nan 0.000 0.439 13 D N -0.851 119.539 120.400 -0.017 0.000 2.137 13 D HA -0.067 4.572 4.640 -0.001 0.000 0.202 13 D C 1.443 177.669 176.300 -0.123 0.000 0.970 13 D CA 0.989 54.961 54.000 -0.046 0.000 0.837 13 D CB 0.139 40.932 40.800 -0.010 0.000 0.981 13 D HN 0.208 nan 8.370 nan 0.000 0.475 14 R N -0.620 119.764 120.500 -0.192 0.000 2.265 14 R HA 0.180 4.520 4.340 -0.001 0.000 0.194 14 R C 1.422 177.596 176.300 -0.211 0.000 0.931 14 R CA 0.262 56.199 56.100 -0.273 0.000 1.032 14 R CB 0.873 30.886 30.300 -0.478 0.000 0.980 14 R HN 0.160 nan 8.270 nan 0.000 0.497 15 V N -0.784 118.921 119.914 -0.349 0.000 2.939 15 V HA -0.029 4.090 4.120 -0.001 0.000 0.228 15 V C 2.019 177.935 176.094 -0.297 0.000 1.162 15 V CA 0.434 62.453 62.300 -0.467 0.000 1.222 15 V CB -0.128 31.011 31.823 -1.140 0.000 1.053 15 V HN -0.101 nan 8.190 nan 0.000 0.504 16 V N 1.249 121.010 119.914 -0.255 0.000 2.343 16 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 16 V C 1.480 177.556 176.094 -0.031 0.000 1.051 16 V CA 1.977 64.251 62.300 -0.045 0.000 1.036 16 V CB -0.708 31.168 31.823 0.088 0.000 0.654 16 V HN 0.565 nan 8.190 nan 0.000 0.451 17 N N 0.003 118.674 118.700 -0.048 0.000 2.320 17 N HA 0.126 4.865 4.740 -0.001 0.000 0.237 17 N C 0.446 175.926 175.510 -0.051 0.000 1.129 17 N CA 0.127 53.157 53.050 -0.033 0.000 0.854 17 N CB 0.529 39.005 38.487 -0.018 0.000 1.083 17 N HN 0.374 nan 8.380 nan 0.000 0.504 18 S N 0.239 115.896 115.700 -0.071 0.000 2.579 18 S HA 0.112 4.581 4.470 -0.001 0.000 0.275 18 S C 1.108 175.685 174.600 -0.038 0.000 1.345 18 S CA -0.011 58.151 58.200 -0.063 0.000 1.031 18 S CB 1.215 64.375 63.200 -0.066 0.000 0.892 18 S HN 0.223 nan 8.310 nan 0.000 0.529 19 E N 0.523 120.705 120.200 -0.030 0.000 2.473 19 E HA 0.091 4.440 4.350 -0.001 0.000 0.204 19 E C 0.360 176.951 176.600 -0.015 0.000 0.994 19 E CA 0.145 56.533 56.400 -0.019 0.000 0.945 19 E CB 0.672 30.363 29.700 -0.016 0.000 0.990 19 E HN 0.797 nan 8.360 nan 0.000 0.493 20 T N -0.526 114.019 114.554 -0.015 0.000 2.950 20 T HA 0.408 4.758 4.350 -0.001 0.000 0.288 20 T C -2.796 171.892 174.700 -0.019 0.000 1.035 20 T CA -2.443 59.650 62.100 -0.011 0.000 1.028 20 T CB 1.955 70.823 68.868 0.000 0.000 1.109 20 T HN -0.285 nan 8.240 nan 0.000 0.514 21 P HA 0.281 nan 4.420 nan 0.000 0.267 21 P C -0.882 176.398 177.300 -0.032 0.000 1.200 21 P CA -0.280 62.801 63.100 -0.032 0.000 0.772 21 P CB 0.465 32.140 31.700 -0.042 0.000 0.855 22 V N 3.145 123.033 119.914 -0.043 0.000 2.656 22 V HA 0.277 4.397 4.120 -0.001 0.000 0.307 22 V C 0.226 176.294 176.094 -0.043 0.000 1.051 22 V CA -0.857 61.408 62.300 -0.058 0.000 0.893 22 V CB 2.437 34.200 31.823 -0.100 0.000 0.999 22 V HN 0.241 nan 8.190 nan 0.000 0.426 23 V N 4.906 124.792 119.914 -0.046 0.000 2.394 23 V HA 0.423 4.543 4.120 -0.001 0.000 0.282 23 V C -0.254 175.779 176.094 -0.102 0.000 1.031 23 V CA -0.369 61.934 62.300 0.005 0.000 0.881 23 V CB 1.962 33.831 31.823 0.077 0.000 0.982 23 V HN 0.653 nan 8.190 nan 0.000 0.451 24 V N 4.417 124.278 119.914 -0.089 0.000 2.328 24 V HA 0.341 4.460 4.120 -0.001 0.000 0.278 24 V C -0.312 175.650 176.094 -0.220 0.000 1.021 24 V CA -0.619 61.561 62.300 -0.201 0.000 0.838 24 V CB 1.644 33.354 31.823 -0.188 0.000 0.999 24 V HN 0.927 nan 8.190 nan 0.000 0.447 25 D N 4.443 124.686 120.400 -0.261 0.000 2.412 25 D HA 0.352 4.992 4.640 -0.001 0.000 0.224 25 D C -0.659 175.555 176.300 -0.143 0.000 1.093 25 D CA -0.294 53.612 54.000 -0.157 0.000 0.850 25 D CB 0.513 41.236 40.800 -0.128 0.000 1.046 25 D HN 0.272 nan 8.370 nan 0.000 0.507 26 F N 4.018 123.954 119.950 -0.023 0.000 2.444 26 F HA 0.317 4.844 4.527 -0.000 0.000 0.360 26 F C 0.771 176.555 175.800 -0.028 0.000 1.106 26 F CA -0.143 57.831 58.000 -0.043 0.000 1.170 26 F CB 0.410 39.370 39.000 -0.067 0.000 1.113 26 F HN 0.464 nan 8.300 nan 0.000 0.521 27 H N 0.998 120.064 119.070 -0.007 0.000 2.960 27 H HA 0.944 5.500 4.556 -0.001 0.000 0.338 27 H C -1.634 173.554 175.328 -0.233 0.000 1.261 27 H CA -1.491 54.479 56.048 -0.131 0.000 1.136 27 H CB 1.614 31.297 29.762 -0.132 0.000 1.875 27 H HN 0.628 nan 8.280 nan 0.000 0.550 28 A N 0.538 123.125 122.820 -0.387 0.000 2.594 28 A HA 0.266 4.585 4.320 -0.001 0.000 0.295 28 A C 0.131 177.427 177.584 -0.481 0.000 1.071 28 A CA -0.812 50.839 52.037 -0.644 0.000 0.685 28 A CB 1.754 19.875 19.000 -1.465 0.000 1.285 28 A HN 0.866 nan 8.150 nan 0.000 0.405 29 Q N 0.913 120.538 119.800 -0.291 0.000 2.181 29 Q HA -0.155 4.184 4.340 -0.001 0.000 0.205 29 Q C 1.149 177.127 176.000 -0.037 0.000 0.980 29 Q CA 2.361 58.111 55.803 -0.088 0.000 0.862 29 Q CB -0.122 28.630 28.738 0.024 0.000 0.905 29 Q HN 0.916 nan 8.270 nan 0.000 0.429 30 W N -1.214 120.108 121.300 0.037 0.000 3.180 30 W HA 0.281 4.941 4.660 -0.000 0.000 0.254 30 W C -0.002 176.535 176.519 0.030 0.000 1.318 30 W CA -0.678 56.683 57.345 0.027 0.000 1.608 30 W CB -0.481 28.990 29.460 0.018 0.000 1.124 30 W HN 0.017 nan 8.180 nan 0.000 0.694 31 C N 3.202 122.459 119.300 -0.071 0.000 2.258 31 C HA 0.565 5.025 4.460 -0.001 0.000 0.321 31 C C 2.154 177.138 174.990 -0.010 0.000 1.168 31 C CA 0.277 59.278 59.018 -0.028 0.000 1.531 31 C CB -0.270 27.288 27.740 -0.305 0.000 2.095 31 C HN 0.528 nan 8.230 nan 0.000 0.449 32 G N 6.548 115.379 108.800 0.051 0.000 2.732 32 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.222 32 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.222 32 G C -0.631 174.275 174.900 0.011 0.000 1.203 32 G CA 1.680 46.800 45.100 0.033 0.000 0.780 32 G HN 0.641 nan 8.290 nan 0.000 0.621 33 P HA -0.005 nan 4.420 nan 0.000 0.221 33 P C 1.814 179.112 177.300 -0.005 0.000 1.145 33 P CA 0.923 64.028 63.100 0.009 0.000 0.795 33 P CB -0.176 31.538 31.700 0.023 0.000 0.775 34 C N -0.401 118.885 119.300 -0.023 0.000 2.425 34 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 34 C C 2.338 177.295 174.990 -0.056 0.000 1.280 34 C CA 0.920 59.914 59.018 -0.040 0.000 1.744 34 C CB -1.417 26.291 27.740 -0.054 0.000 1.989 34 C HN 0.291 nan 8.230 nan 0.000 0.491 35 K N 0.417 120.790 120.400 -0.044 0.000 2.280 35 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 35 K C 1.629 178.207 176.600 -0.037 0.000 1.047 35 K CA 0.934 57.195 56.287 -0.043 0.000 0.942 35 K CB -0.036 32.449 32.500 -0.025 0.000 0.739 35 K HN 0.428 nan 8.250 nan 0.000 0.457 36 I N -0.005 120.549 120.570 -0.027 0.000 2.556 36 I HA -0.097 4.073 4.170 -0.001 0.000 0.251 36 I C 2.049 178.149 176.117 -0.028 0.000 1.105 36 I CA 0.639 61.925 61.300 -0.025 0.000 1.436 36 I CB -0.724 37.267 38.000 -0.016 0.000 1.139 36 I HN 0.114 nan 8.210 nan 0.000 0.438 37 L N 1.565 122.775 121.223 -0.021 0.000 2.027 37 L HA 0.029 4.368 4.340 -0.001 0.000 0.206 37 L C 2.347 179.199 176.870 -0.030 0.000 1.074 37 L CA 2.163 56.998 54.840 -0.008 0.000 0.745 37 L CB -1.325 40.755 42.059 0.034 0.000 0.898 37 L HN 0.240 nan 8.230 nan 0.000 0.433 38 G N 0.181 108.941 108.800 -0.067 0.000 2.802 38 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.222 38 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.222 38 G C -0.535 174.303 174.900 -0.103 0.000 1.248 38 G CA 1.371 46.398 45.100 -0.121 0.000 0.787 38 G HN 0.412 nan 8.290 nan 0.000 0.643 39 P HA -0.033 nan 4.420 nan 0.000 0.218 39 P C 1.879 179.150 177.300 -0.048 0.000 1.148 39 P CA 1.317 64.379 63.100 -0.064 0.000 0.822 39 P CB -0.092 31.577 31.700 -0.051 0.000 0.784 40 R N -0.303 120.173 120.500 -0.041 0.000 2.073 40 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 40 R C 2.224 178.508 176.300 -0.026 0.000 1.134 40 R CA 1.183 57.265 56.100 -0.031 0.000 0.952 40 R CB -0.951 29.332 30.300 -0.029 0.000 0.850 40 R HN 0.159 nan 8.270 nan 0.000 0.433 41 L N 0.678 121.888 121.223 -0.022 0.000 2.093 41 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 41 L C 2.230 179.083 176.870 -0.029 0.000 1.085 41 L CA 1.425 56.260 54.840 -0.009 0.000 0.755 41 L CB -0.312 41.752 42.059 0.007 0.000 0.904 41 L HN 0.390 nan 8.230 nan 0.000 0.435 42 E N 0.012 120.179 120.200 -0.054 0.000 2.049 42 E HA -0.337 4.013 4.350 -0.001 0.000 0.198 42 E C 2.171 178.744 176.600 -0.044 0.000 1.007 42 E CA 1.826 58.187 56.400 -0.064 0.000 0.809 42 E CB 0.030 29.684 29.700 -0.077 0.000 0.749 42 E HN 0.292 nan 8.360 nan 0.000 0.450 43 K N 0.020 120.398 120.400 -0.036 0.000 2.057 43 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 43 K C 2.202 178.781 176.600 -0.034 0.000 1.049 43 K CA 1.370 57.639 56.287 -0.030 0.000 0.931 43 K CB -0.018 32.467 32.500 -0.026 0.000 0.714 43 K HN 0.117 nan 8.250 nan 0.000 0.440 44 M N 0.133 119.716 119.600 -0.030 0.000 2.108 44 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 44 M C 2.108 178.390 176.300 -0.031 0.000 1.066 44 M CA 1.325 56.609 55.300 -0.027 0.000 1.107 44 M CB -0.135 32.461 32.600 -0.008 0.000 1.356 44 M HN -0.012 nan 8.290 nan 0.000 0.406 45 V N 0.259 120.158 119.914 -0.025 0.000 2.427 45 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 45 V C 2.614 178.686 176.094 -0.036 0.000 1.051 45 V CA 1.846 64.129 62.300 -0.027 0.000 1.048 45 V CB -1.085 30.718 31.823 -0.033 0.000 0.666 45 V HN 0.508 nan 8.190 nan 0.000 0.456 46 A N -0.213 122.586 122.820 -0.034 0.000 1.902 46 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 46 A C 2.251 179.783 177.584 -0.086 0.000 1.181 46 A CA 1.912 53.941 52.037 -0.014 0.000 0.623 46 A CB -0.439 18.562 19.000 0.002 0.000 0.818 46 A HN 0.523 nan 8.150 nan 0.000 0.443 47 K N -0.474 119.833 120.400 -0.155 0.000 2.280 47 K HA -0.112 4.208 4.320 -0.001 0.000 0.202 47 K C 1.892 178.243 176.600 -0.416 0.000 1.047 47 K CA 1.138 57.240 56.287 -0.308 0.000 0.942 47 K CB -0.032 32.370 32.500 -0.164 0.000 0.739 47 K HN 0.405 nan 8.250 nan 0.000 0.457 48 Q N 0.010 119.676 119.800 -0.223 0.000 2.436 48 Q HA -0.066 4.273 4.340 -0.001 0.000 0.209 48 Q C -0.426 175.533 176.000 -0.069 0.000 0.965 48 Q CA 0.690 56.410 55.803 -0.138 0.000 0.910 48 Q CB -0.209 28.496 28.738 -0.055 0.000 0.980 48 Q HN 0.513 nan 8.270 nan 0.000 0.491 49 H N -0.794 118.279 119.070 0.005 0.000 2.626 49 H HA -0.244 4.311 4.556 -0.001 0.000 0.317 49 H C 1.028 176.361 175.328 0.008 0.000 1.140 49 H CA 0.043 56.095 56.048 0.007 0.000 1.134 49 H CB -1.407 28.358 29.762 0.005 0.000 1.486 49 H HN 0.559 nan 8.280 nan 0.000 0.417 50 G N -0.709 108.157 108.800 0.110 0.000 2.195 50 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.224 50 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.224 50 G C 1.067 175.993 174.900 0.043 0.000 0.990 50 G CA 0.330 45.472 45.100 0.070 0.000 0.639 50 G HN 0.483 nan 8.290 nan 0.000 0.514 51 K N -0.601 119.819 120.400 0.034 0.000 2.288 51 K HA 0.404 4.724 4.320 -0.001 0.000 0.201 51 K C 0.662 177.263 176.600 0.002 0.000 1.048 51 K CA 1.264 57.559 56.287 0.013 0.000 0.956 51 K CB 0.637 33.141 32.500 0.006 0.000 0.746 51 K HN 0.413 nan 8.250 nan 0.000 0.461 52 V N 0.854 120.771 119.914 0.005 0.000 2.932 52 V HA 0.313 4.433 4.120 -0.001 0.000 0.307 52 V C -1.342 174.755 176.094 0.006 0.000 1.147 52 V CA -0.965 61.334 62.300 -0.003 0.000 0.951 52 V CB 2.124 33.941 31.823 -0.010 0.000 1.031 52 V HN -0.034 nan 8.190 nan 0.000 0.426 53 V N 3.956 123.871 119.914 0.002 0.000 2.994 53 V HA 0.762 4.882 4.120 -0.001 0.000 0.318 53 V C -0.459 175.558 176.094 -0.130 0.000 1.085 53 V CA -0.849 61.450 62.300 -0.001 0.000 0.998 53 V CB 1.969 33.891 31.823 0.164 0.000 1.063 53 V HN 1.021 nan 8.190 nan 0.000 0.447 54 M N 3.426 122.838 119.600 -0.313 0.000 2.142 54 M HA 0.777 5.256 4.480 -0.001 0.000 0.299 54 M C -0.508 175.239 176.300 -0.921 0.000 0.960 54 M CA -0.662 54.375 55.300 -0.438 0.000 0.920 54 M CB 1.334 33.764 32.600 -0.284 0.000 1.541 54 M HN 1.109 nan 8.290 nan 0.000 0.429 55 A N 5.805 128.166 122.820 -0.765 0.000 2.260 55 A HA 0.501 4.821 4.320 -0.001 0.000 0.312 55 A C -0.729 176.602 177.584 -0.422 0.000 1.321 55 A CA -0.581 51.001 52.037 -0.758 0.000 0.928 55 A CB 0.268 19.026 19.000 -0.402 0.000 1.158 55 A HN 0.857 nan 8.150 nan 0.000 0.542 56 K N 1.604 121.803 120.400 -0.336 0.000 2.258 56 K HA 0.493 4.813 4.320 -0.001 0.000 0.284 56 K C -0.998 175.568 176.600 -0.055 0.000 1.051 56 K CA -0.337 55.867 56.287 -0.138 0.000 0.923 56 K CB 1.746 34.183 32.500 -0.104 0.000 1.046 56 K HN 0.373 nan 8.250 nan 0.000 0.474 57 V N 3.196 123.041 119.914 -0.116 0.000 2.349 57 V HA 0.046 4.166 4.120 -0.001 0.000 0.284 57 V C -0.304 175.602 176.094 -0.313 0.000 1.014 57 V CA -0.912 61.258 62.300 -0.215 0.000 0.826 57 V CB 1.317 32.819 31.823 -0.535 0.000 1.009 57 V HN 0.771 nan 8.190 nan 0.000 0.431 58 D N 3.905 124.138 120.400 -0.278 0.000 2.338 58 D HA 0.115 4.754 4.640 -0.001 0.000 0.255 58 D C 1.081 177.307 176.300 -0.124 0.000 1.237 58 D CA -0.009 53.702 54.000 -0.482 0.000 0.883 58 D CB 1.432 42.095 40.800 -0.229 0.000 1.087 58 D HN 0.570 nan 8.370 nan 0.000 0.485 59 I N 3.759 124.249 120.570 -0.133 0.000 2.454 59 I HA -0.268 3.902 4.170 -0.001 0.000 0.254 59 I C 1.167 177.320 176.117 0.060 0.000 1.156 59 I CA 1.139 62.465 61.300 0.043 0.000 1.433 59 I CB 0.324 38.362 38.000 0.064 0.000 1.082 59 I HN 0.356 nan 8.210 nan 0.000 0.432 60 D N 0.447 120.865 120.400 0.030 0.000 2.162 60 D HA -0.137 4.502 4.640 -0.001 0.000 0.203 60 D C 1.626 177.908 176.300 -0.030 0.000 0.967 60 D CA 0.968 55.005 54.000 0.061 0.000 0.840 60 D CB -0.347 40.520 40.800 0.112 0.000 0.972 60 D HN 0.371 nan 8.370 nan 0.000 0.482 61 D N -0.114 120.217 120.400 -0.114 0.000 2.277 61 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 61 D C 0.469 176.438 176.300 -0.552 0.000 0.962 61 D CA 0.919 54.726 54.000 -0.320 0.000 0.865 61 D CB 0.165 40.733 40.800 -0.387 0.000 0.939 61 D HN 0.380 nan 8.370 nan 0.000 0.510 62 H N -0.516 118.560 119.070 0.011 0.000 2.712 62 H HA 0.179 4.734 4.556 -0.001 0.000 0.226 62 H C 0.696 176.043 175.328 0.031 0.000 1.422 62 H CA -0.046 56.010 56.048 0.015 0.000 1.270 62 H CB 0.210 29.973 29.762 0.001 0.000 1.891 62 H HN -0.131 nan 8.280 nan 0.000 0.518 63 T N 0.313 114.911 114.554 0.074 0.000 2.803 63 T HA -0.180 4.170 4.350 -0.001 0.000 0.269 63 T C 1.788 176.523 174.700 0.059 0.000 1.052 63 T CA 1.822 63.961 62.100 0.065 0.000 1.136 63 T CB 0.069 68.959 68.868 0.038 0.000 0.864 63 T HN 0.564 nan 8.240 nan 0.000 0.467 64 D N 1.698 122.134 120.400 0.059 0.000 2.123 64 D HA -0.115 4.525 4.640 -0.001 0.000 0.196 64 D C 1.887 178.211 176.300 0.039 0.000 0.992 64 D CA 0.744 54.769 54.000 0.042 0.000 0.833 64 D CB -0.759 40.066 40.800 0.042 0.000 0.954 64 D HN 0.212 nan 8.370 nan 0.000 0.455 65 L N 0.529 121.788 121.223 0.060 0.000 2.141 65 L HA 0.126 4.466 4.340 -0.001 0.000 0.209 65 L C 2.538 179.506 176.870 0.163 0.000 1.094 65 L CA 1.200 56.078 54.840 0.062 0.000 0.763 65 L CB -1.351 40.662 42.059 -0.077 0.000 0.908 65 L HN 0.192 nan 8.230 nan 0.000 0.437 66 A N -0.815 122.064 122.820 0.097 0.000 1.929 66 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 66 A C 2.313 179.838 177.584 -0.098 0.000 1.176 66 A CA 1.165 53.146 52.037 -0.094 0.000 0.628 66 A CB -0.425 18.559 19.000 -0.026 0.000 0.816 66 A HN 0.341 nan 8.150 nan 0.000 0.444 67 I N -0.611 119.939 120.570 -0.034 0.000 2.142 67 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 67 I C 2.571 178.647 176.117 -0.069 0.000 1.078 67 I CA 1.809 63.083 61.300 -0.043 0.000 1.343 67 I CB -0.283 37.703 38.000 -0.022 0.000 1.046 67 I HN 0.497 nan 8.210 nan 0.000 0.405 68 E N 0.397 120.560 120.200 -0.061 0.000 2.085 68 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 68 E C 1.741 178.152 176.600 -0.314 0.000 0.994 68 E CA 1.593 57.898 56.400 -0.159 0.000 0.801 68 E CB -0.042 29.579 29.700 -0.132 0.000 0.743 68 E HN 0.523 nan 8.360 nan 0.000 0.453 69 Y N 0.559 120.787 120.300 -0.120 0.000 2.466 69 Y HA 0.124 4.673 4.550 -0.001 0.000 0.272 69 Y C 0.006 175.796 175.900 -0.183 0.000 1.169 69 Y CA 0.583 58.604 58.100 -0.131 0.000 1.285 69 Y CB 0.405 38.812 38.460 -0.089 0.000 1.078 69 Y HN 0.035 nan 8.280 nan 0.000 0.523 70 E N -0.802 119.329 120.200 -0.115 0.000 2.389 70 E HA -0.186 4.164 4.350 -0.001 0.000 0.243 70 E C -0.699 175.821 176.600 -0.133 0.000 1.154 70 E CA 0.114 56.450 56.400 -0.106 0.000 0.723 70 E CB -1.904 27.750 29.700 -0.076 0.000 1.261 70 E HN 0.051 nan 8.360 nan 0.000 0.390 71 V N 1.568 121.344 119.914 -0.231 0.000 2.521 71 V HA 0.020 4.139 4.120 -0.001 0.000 0.286 71 V C 1.449 177.463 176.094 -0.133 0.000 1.034 71 V CA 1.137 63.273 62.300 -0.273 0.000 1.045 71 V CB 1.472 32.963 31.823 -0.553 0.000 0.974 71 V HN 0.457 nan 8.190 nan 0.000 0.480 72 S N 2.461 118.115 115.700 -0.077 0.000 2.526 72 S HA 0.652 5.121 4.470 -0.001 0.000 0.220 72 S C 0.383 174.990 174.600 0.012 0.000 1.017 72 S CA 0.289 58.473 58.200 -0.027 0.000 0.930 72 S CB 0.703 63.892 63.200 -0.019 0.000 0.856 72 S HN 1.132 nan 8.310 nan 0.000 0.497 73 A N 1.133 123.962 122.820 0.014 0.000 2.612 73 A HA 0.719 5.038 4.320 -0.001 0.000 0.293 73 A C -1.020 176.594 177.584 0.050 0.000 1.075 73 A CA -0.640 51.435 52.037 0.063 0.000 0.680 73 A CB 1.124 20.156 19.000 0.053 0.000 1.279 73 A HN 0.869 nan 8.150 nan 0.000 0.411 74 V N -0.856 119.104 119.914 0.076 0.000 2.715 74 V HA 0.880 4.999 4.120 -0.001 0.000 0.310 74 V C -2.695 173.408 176.094 0.015 0.000 1.054 74 V CA -2.205 60.099 62.300 0.007 0.000 0.928 74 V CB 1.420 33.169 31.823 -0.124 0.000 1.007 74 V HN 0.770 nan 8.190 nan 0.000 0.437 75 P HA 0.361 nan 4.420 nan 0.000 0.276 75 P C -0.431 176.862 177.300 -0.012 0.000 1.230 75 P CA 0.241 63.347 63.100 0.011 0.000 0.776 75 P CB 0.951 32.664 31.700 0.021 0.000 0.888 76 T N 2.115 116.663 114.554 -0.010 0.000 2.812 76 T HA 0.370 4.719 4.350 -0.001 0.000 0.282 76 T C -0.315 174.328 174.700 -0.095 0.000 0.990 76 T CA -0.435 61.618 62.100 -0.077 0.000 0.960 76 T CB 1.209 70.048 68.868 -0.048 0.000 0.948 76 T HN 0.084 nan 8.240 nan 0.000 0.438 77 V N 5.122 124.769 119.914 -0.444 0.000 2.409 77 V HA 0.489 4.608 4.120 -0.001 0.000 0.291 77 V C -0.384 175.560 176.094 -0.250 0.000 1.020 77 V CA -0.819 61.197 62.300 -0.472 0.000 0.848 77 V CB 1.369 32.599 31.823 -0.989 0.000 0.990 77 V HN 0.717 nan 8.190 nan 0.000 0.430 78 L N 4.183 125.420 121.223 0.024 0.000 2.317 78 L HA 0.781 5.121 4.340 -0.001 0.000 0.281 78 L C 0.486 177.470 176.870 0.190 0.000 1.024 78 L CA -0.635 54.288 54.840 0.139 0.000 0.810 78 L CB 1.694 43.861 42.059 0.180 0.000 1.240 78 L HN 0.684 nan 8.230 nan 0.000 0.427 79 A N 5.232 128.208 122.820 0.261 0.000 2.320 79 A HA 0.736 5.055 4.320 -0.001 0.000 0.287 79 A C -0.233 177.381 177.584 0.050 0.000 1.181 79 A CA -0.279 51.813 52.037 0.090 0.000 0.831 79 A CB 0.343 19.266 19.000 -0.128 0.000 1.102 79 A HN 0.761 nan 8.150 nan 0.000 0.513 80 M N 2.136 121.746 119.600 0.016 0.000 2.465 80 M HA 0.531 5.011 4.480 -0.001 0.000 0.316 80 M C -0.494 175.799 176.300 -0.012 0.000 1.121 80 M CA -0.603 54.706 55.300 0.015 0.000 0.934 80 M CB 2.393 34.999 32.600 0.010 0.000 1.692 80 M HN 0.674 nan 8.290 nan 0.000 0.444 81 K N 2.203 122.603 120.400 0.001 0.000 2.553 81 K HA 0.371 4.690 4.320 -0.001 0.000 0.250 81 K C -0.745 175.858 176.600 0.005 0.000 0.953 81 K CA -0.240 56.041 56.287 -0.009 0.000 0.800 81 K CB 0.924 33.413 32.500 -0.018 0.000 1.243 81 K HN 0.702 nan 8.250 nan 0.000 0.435 82 N N 3.192 121.892 118.700 0.001 0.000 2.725 82 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 82 N C 0.520 176.044 175.510 0.024 0.000 1.103 82 N CA 1.724 54.778 53.050 0.008 0.000 0.707 82 N CB -1.253 37.239 38.487 0.008 0.000 1.043 82 N HN 1.194 nan 8.380 nan 0.000 0.553 83 G N -1.344 107.475 108.800 0.032 0.000 2.217 83 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 83 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 83 G C -0.397 174.569 174.900 0.110 0.000 0.990 83 G CA 0.492 45.636 45.100 0.072 0.000 0.627 83 G HN 0.475 nan 8.290 nan 0.000 0.522 84 D N 0.438 120.887 120.400 0.082 0.000 2.163 84 D HA 0.513 5.152 4.640 -0.001 0.000 0.248 84 D C 0.504 176.870 176.300 0.110 0.000 1.035 84 D CA -0.357 53.700 54.000 0.095 0.000 0.872 84 D CB 2.058 42.893 40.800 0.059 0.000 1.183 84 D HN 0.105 nan 8.370 nan 0.000 0.445 85 V N 2.353 122.355 119.914 0.148 0.000 2.470 85 V HA 0.046 4.166 4.120 -0.001 0.000 0.276 85 V C 1.460 177.611 176.094 0.095 0.000 1.040 85 V CA -0.058 62.330 62.300 0.148 0.000 1.008 85 V CB 1.008 32.954 31.823 0.205 0.000 0.990 85 V HN 0.523 nan 8.190 nan 0.000 0.477 86 V N 0.085 120.041 119.914 0.069 0.000 3.604 86 V HA 0.520 4.639 4.120 -0.001 0.000 0.277 86 V C 0.205 176.320 176.094 0.035 0.000 1.399 86 V CA 0.305 62.627 62.300 0.036 0.000 1.034 86 V CB 0.753 32.575 31.823 -0.000 0.000 0.824 86 V HN 0.740 nan 8.190 nan 0.000 0.439 87 D N 0.042 120.486 120.400 0.073 0.000 2.639 87 D HA 0.523 5.163 4.640 -0.001 0.000 0.271 87 D C -1.567 174.894 176.300 0.267 0.000 1.254 87 D CA -0.395 53.694 54.000 0.149 0.000 0.810 87 D CB 2.778 43.617 40.800 0.065 0.000 1.351 87 D HN 0.300 nan 8.370 nan 0.000 0.427 88 K N 1.245 121.844 120.400 0.331 0.000 2.557 88 K HA 0.512 4.831 4.320 -0.001 0.000 0.257 88 K C -1.640 175.098 176.600 0.230 0.000 0.933 88 K CA -0.710 55.711 56.287 0.223 0.000 0.820 88 K CB 1.276 33.849 32.500 0.122 0.000 1.330 88 K HN 0.327 nan 8.250 nan 0.000 0.432 89 F N 0.499 120.443 119.950 -0.011 0.000 2.611 89 F HA 0.776 5.302 4.527 -0.001 0.000 0.324 89 F C -1.500 174.267 175.800 -0.055 0.000 1.061 89 F CA -1.119 56.838 58.000 -0.072 0.000 0.954 89 F CB 1.388 40.276 39.000 -0.187 0.000 1.301 89 F HN 0.035 nan 8.300 nan 0.000 0.482 90 V N 1.951 121.961 119.914 0.159 0.000 2.495 90 V HA 0.876 4.996 4.120 -0.001 0.000 0.298 90 V C 0.344 176.564 176.094 0.210 0.000 1.031 90 V CA 0.036 62.393 62.300 0.095 0.000 0.871 90 V CB 0.449 32.302 31.823 0.051 0.000 0.988 90 V HN 1.536 nan 8.190 nan 0.000 0.432 91 G N 3.965 112.870 108.800 0.175 0.000 2.549 91 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.404 91 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.404 91 G C -0.878 174.125 174.900 0.173 0.000 1.292 91 G CA -0.233 44.950 45.100 0.139 0.000 0.935 91 G HN 1.010 nan 8.290 nan 0.000 0.512 92 I N 0.521 121.134 120.570 0.072 0.000 2.529 92 I HA 0.589 4.759 4.170 -0.001 0.000 0.284 92 I C 0.055 176.122 176.117 -0.084 0.000 1.082 92 I CA -0.274 61.039 61.300 0.021 0.000 1.406 92 I CB 0.620 38.623 38.000 0.005 0.000 1.405 92 I HN 0.481 nan 8.210 nan 0.000 0.548 93 K N 5.305 125.600 120.400 -0.174 0.000 2.328 93 K HA 0.382 4.702 4.320 -0.001 0.000 0.246 93 K C -0.927 175.571 176.600 -0.170 0.000 0.955 93 K CA -0.695 55.421 56.287 -0.286 0.000 0.817 93 K CB 1.453 33.591 32.500 -0.604 0.000 1.208 93 K HN 0.698 nan 8.250 nan 0.000 0.432 94 D N -0.820 119.494 120.400 -0.143 0.000 2.478 94 D HA 0.106 4.745 4.640 -0.001 0.000 0.269 94 D C 0.598 176.846 176.300 -0.087 0.000 1.232 94 D CA -0.289 53.656 54.000 -0.092 0.000 1.059 94 D CB 0.709 41.468 40.800 -0.068 0.000 1.104 94 D HN 0.434 nan 8.370 nan 0.000 0.566 95 E N -1.068 119.098 120.200 -0.058 0.000 2.208 95 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 95 E C 0.897 177.474 176.600 -0.038 0.000 0.988 95 E CA 0.745 57.119 56.400 -0.044 0.000 0.828 95 E CB 0.045 29.726 29.700 -0.032 0.000 0.763 95 E HN 0.405 nan 8.360 nan 0.000 0.478 96 D N 0.596 120.972 120.400 -0.041 0.000 2.149 96 D HA -0.107 4.533 4.640 -0.001 0.000 0.201 96 D C 1.822 178.101 176.300 -0.036 0.000 0.972 96 D CA 0.826 54.807 54.000 -0.032 0.000 0.835 96 D CB -0.056 40.727 40.800 -0.029 0.000 0.966 96 D HN 0.145 nan 8.370 nan 0.000 0.476 97 Q N -0.035 119.724 119.800 -0.067 0.000 2.084 97 Q HA -0.041 4.299 4.340 -0.001 0.000 0.202 97 Q C 2.372 178.320 176.000 -0.087 0.000 0.978 97 Q CA 0.733 56.476 55.803 -0.099 0.000 0.844 97 Q CB -0.004 28.625 28.738 -0.181 0.000 0.898 97 Q HN 0.289 nan 8.270 nan 0.000 0.426 98 L N 0.326 121.494 121.223 -0.091 0.000 2.141 98 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 98 L C 2.440 179.363 176.870 0.089 0.000 1.094 98 L CA 1.030 55.860 54.840 -0.015 0.000 0.763 98 L CB -0.376 41.667 42.059 -0.027 0.000 0.908 98 L HN 0.324 nan 8.230 nan 0.000 0.437 99 E N 0.570 120.794 120.200 0.040 0.000 2.106 99 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 99 E C 2.213 178.844 176.600 0.051 0.000 0.984 99 E CA 1.115 57.538 56.400 0.038 0.000 0.806 99 E CB 0.079 29.784 29.700 0.008 0.000 0.750 99 E HN 0.451 nan 8.360 nan 0.000 0.458 100 A N 0.560 123.413 122.820 0.054 0.000 1.898 100 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 100 A C 1.949 179.597 177.584 0.106 0.000 1.181 100 A CA 1.047 53.119 52.037 0.058 0.000 0.620 100 A CB -0.795 18.230 19.000 0.040 0.000 0.819 100 A HN 0.484 nan 8.150 nan 0.000 0.442 101 F N 0.350 120.296 119.950 -0.007 0.000 2.146 101 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 101 F C 1.842 177.666 175.800 0.040 0.000 1.096 101 F CA 1.586 59.606 58.000 0.034 0.000 1.275 101 F CB -0.123 38.920 39.000 0.072 0.000 1.008 101 F HN 0.125 nan 8.300 nan 0.000 0.480 102 L N -0.216 121.089 121.223 0.136 0.000 2.179 102 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 102 L C 2.312 179.157 176.870 -0.040 0.000 1.096 102 L CA 1.097 55.951 54.840 0.024 0.000 0.779 102 L CB -0.503 41.605 42.059 0.081 0.000 0.922 102 L HN 0.011 nan 8.230 nan 0.000 0.443 103 K N 0.088 120.478 120.400 -0.017 0.000 2.148 103 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 103 K C 2.063 178.632 176.600 -0.051 0.000 1.050 103 K CA 1.016 57.286 56.287 -0.028 0.000 0.942 103 K CB 0.087 32.580 32.500 -0.011 0.000 0.724 103 K HN 0.168 nan 8.250 nan 0.000 0.446 104 K N 0.408 120.764 120.400 -0.074 0.000 2.148 104 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 104 K C 1.908 178.428 176.600 -0.133 0.000 1.050 104 K CA 0.771 57.001 56.287 -0.096 0.000 0.942 104 K CB 0.000 32.439 32.500 -0.103 0.000 0.724 104 K HN 0.004 nan 8.250 nan 0.000 0.446 105 L N 0.936 122.043 121.223 -0.194 0.000 2.049 105 L HA -0.013 4.326 4.340 -0.001 0.000 0.203 105 L C 1.795 178.603 176.870 -0.104 0.000 1.074 105 L CA 1.496 56.225 54.840 -0.186 0.000 0.749 105 L CB -0.181 41.721 42.059 -0.262 0.000 0.907 105 L HN 0.099 nan 8.230 nan 0.000 0.439 106 I N -0.772 119.749 120.570 -0.082 0.000 2.233 106 I HA 0.143 4.312 4.170 -0.001 0.000 0.243 106 I C 1.225 177.318 176.117 -0.039 0.000 1.093 106 I CA 0.788 62.058 61.300 -0.050 0.000 1.380 106 I CB -0.448 37.530 38.000 -0.037 0.000 1.067 106 I HN 0.467 nan 8.210 nan 0.000 0.413 107 G N 0.000 108.777 108.800 -0.039 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 107 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925