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 2wcf_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSTKLEEHLE GIVNIFHQYS VRKGHFDTLS KGELKQLLTK ELANTIKNIK DATA SEQUENCE DKAVIDEIFQ GLDANQDEQV DFQEFISLVA IALKAAHYHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 0 S N -0.794 114.899 115.700 -0.013 0.000 2.663 0 S HA 0.780 5.249 4.470 -0.001 0.000 0.264 0 S C -0.125 174.466 174.600 -0.014 0.000 1.112 0 S CA -0.259 57.934 58.200 -0.011 0.000 0.823 0 S CB 1.045 64.238 63.200 -0.011 0.000 1.111 0 S HN 1.682 nan 8.310 nan 0.000 0.476 1 T N -1.557 112.992 114.554 -0.008 0.000 2.898 1 T HA 0.569 4.918 4.350 -0.001 0.000 0.301 1 T C 1.517 176.206 174.700 -0.018 0.000 1.049 1 T CA 0.376 62.473 62.100 -0.005 0.000 1.095 1 T CB 0.789 69.662 68.868 0.008 0.000 0.976 1 T HN 1.278 nan 8.240 nan 0.000 0.539 2 K N 1.245 121.636 120.400 -0.016 0.000 2.063 2 K HA -0.027 4.292 4.320 -0.001 0.000 0.208 2 K C 2.198 178.793 176.600 -0.009 0.000 1.048 2 K CA 1.776 58.036 56.287 -0.045 0.000 0.928 2 K CB -1.340 31.157 32.500 -0.005 0.000 0.713 2 K HN 0.712 nan 8.250 nan 0.000 0.442 3 L N 1.002 122.266 121.223 0.068 0.000 2.046 3 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 3 L C 2.820 179.738 176.870 0.081 0.000 1.077 3 L CA 3.021 57.928 54.840 0.112 0.000 0.747 3 L CB -0.757 41.350 42.059 0.081 0.000 0.896 3 L HN 0.558 nan 8.230 nan 0.000 0.432 4 E N -0.458 119.764 120.200 0.037 0.000 2.077 4 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 4 E C 2.010 178.620 176.600 0.017 0.000 0.989 4 E CA 1.526 57.944 56.400 0.029 0.000 0.800 4 E CB -0.847 28.860 29.700 0.011 0.000 0.746 4 E HN 0.755 nan 8.360 nan 0.000 0.452 5 E N -0.661 119.522 120.200 -0.029 0.000 2.012 5 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 5 E C 2.121 178.703 176.600 -0.030 0.000 1.007 5 E CA 1.373 57.730 56.400 -0.073 0.000 0.816 5 E CB -0.309 29.289 29.700 -0.171 0.000 0.762 5 E HN 0.817 nan 8.360 nan 0.000 0.451 6 H N -0.040 119.057 119.070 0.045 0.000 2.437 6 H HA -0.196 4.359 4.556 -0.001 0.000 0.296 6 H C 2.093 177.471 175.328 0.083 0.000 1.121 6 H CA 1.406 57.490 56.048 0.060 0.000 1.255 6 H CB -0.055 29.739 29.762 0.055 0.000 1.366 6 H HN 0.135 nan 8.280 nan 0.000 0.512 7 L N -0.173 121.159 121.223 0.182 0.000 2.095 7 L HA -0.097 4.242 4.340 -0.001 0.000 0.204 7 L C 2.511 179.457 176.870 0.127 0.000 1.080 7 L CA 0.819 55.762 54.840 0.171 0.000 0.759 7 L CB -0.313 41.830 42.059 0.139 0.000 0.914 7 L HN 0.323 nan 8.230 nan 0.000 0.439 8 E N 0.459 120.701 120.200 0.069 0.000 2.012 8 E HA -0.281 4.068 4.350 -0.001 0.000 0.211 8 E C 2.031 178.677 176.600 0.078 0.000 1.029 8 E CA 1.608 58.028 56.400 0.034 0.000 0.867 8 E CB -0.473 29.233 29.700 0.010 0.000 0.790 8 E HN 0.444 nan 8.360 nan 0.000 0.482 9 G N 1.489 110.344 108.800 0.092 0.000 2.900 9 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.255 9 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.255 9 G C 1.549 176.561 174.900 0.186 0.000 1.105 9 G CA 2.148 47.327 45.100 0.132 0.000 0.735 9 G HN 0.392 nan 8.290 nan 0.000 0.652 10 I N 0.081 120.795 120.570 0.239 0.000 2.202 10 I HA -0.125 4.044 4.170 -0.001 0.000 0.242 10 I C 2.812 179.189 176.117 0.433 0.000 1.091 10 I CA 0.639 62.150 61.300 0.351 0.000 1.368 10 I CB -0.680 37.559 38.000 0.397 0.000 1.058 10 I HN 0.105 nan 8.210 nan 0.000 0.410 11 V N 1.921 122.010 119.914 0.290 0.000 2.324 11 V HA -0.381 3.738 4.120 -0.001 0.000 0.250 11 V C 2.909 179.137 176.094 0.223 0.000 1.060 11 V CA 2.722 65.085 62.300 0.105 0.000 1.042 11 V CB -1.894 29.822 31.823 -0.178 0.000 0.650 11 V HN 0.687 nan 8.190 nan 0.000 0.450 12 N N -0.266 118.522 118.700 0.147 0.000 2.149 12 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 12 N C 1.879 177.496 175.510 0.178 0.000 1.019 12 N CA 2.058 55.182 53.050 0.122 0.000 0.857 12 N CB -0.505 38.026 38.487 0.073 0.000 0.997 12 N HN 0.546 nan 8.380 nan 0.000 0.426 13 I N -1.211 119.500 120.570 0.236 0.000 2.163 13 I HA -0.055 4.114 4.170 -0.001 0.000 0.240 13 I C 2.252 178.549 176.117 0.300 0.000 1.081 13 I CA 1.000 62.461 61.300 0.268 0.000 1.353 13 I CB -0.238 37.934 38.000 0.285 0.000 1.054 13 I HN 0.368 nan 8.210 nan 0.000 0.407 14 F N 1.287 121.250 119.950 0.021 0.000 2.043 14 F HA -0.350 4.177 4.527 -0.001 0.000 0.297 14 F C 2.598 178.363 175.800 -0.058 0.000 1.118 14 F CA 2.235 60.143 58.000 -0.154 0.000 1.202 14 F CB -0.702 38.156 39.000 -0.238 0.000 0.965 14 F HN 0.109 nan 8.300 nan 0.000 0.482 15 H N -0.741 118.335 119.070 0.010 0.000 2.387 15 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 15 H C 2.298 177.505 175.328 -0.202 0.000 1.099 15 H CA 1.887 57.821 56.048 -0.190 0.000 1.315 15 H CB -0.086 29.542 29.762 -0.223 0.000 1.380 15 H HN 0.266 nan 8.280 nan 0.000 0.513 16 Q N -0.568 119.238 119.800 0.010 0.000 2.049 16 Q HA -0.138 4.201 4.340 -0.001 0.000 0.198 16 Q C 2.066 177.987 176.000 -0.132 0.000 0.971 16 Q CA 1.241 57.013 55.803 -0.051 0.000 0.833 16 Q CB -0.611 28.113 28.738 -0.023 0.000 0.896 16 Q HN 0.575 nan 8.270 nan 0.000 0.434 17 Y N 1.610 121.809 120.300 -0.168 0.000 2.151 17 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 17 Y C 2.770 178.492 175.900 -0.296 0.000 1.166 17 Y CA 1.972 59.943 58.100 -0.216 0.000 1.163 17 Y CB -0.301 38.009 38.460 -0.250 0.000 0.974 17 Y HN 0.190 nan 8.280 nan 0.000 0.511 18 S N -1.411 114.094 115.700 -0.325 0.000 2.357 18 S HA -0.141 4.329 4.470 -0.001 0.000 0.221 18 S C 2.105 176.604 174.600 -0.168 0.000 1.031 18 S CA 1.072 59.044 58.200 -0.379 0.000 0.982 18 S CB -1.055 61.725 63.200 -0.700 0.000 0.853 18 S HN 0.211 nan 8.310 nan 0.000 0.458 19 V N 2.391 122.205 119.914 -0.167 0.000 2.358 19 V HA -0.086 4.033 4.120 -0.001 0.000 0.246 19 V C 2.727 178.783 176.094 -0.065 0.000 1.047 19 V CA 1.640 63.895 62.300 -0.076 0.000 1.035 19 V CB -0.660 31.121 31.823 -0.069 0.000 0.658 19 V HN 0.399 nan 8.190 nan 0.000 0.452 20 R N -0.057 120.383 120.500 -0.099 0.000 2.211 20 R HA -0.129 4.210 4.340 -0.001 0.000 0.240 20 R C 1.311 177.565 176.300 -0.077 0.000 1.144 20 R CA 0.910 56.947 56.100 -0.104 0.000 0.992 20 R CB -0.030 30.167 30.300 -0.172 0.000 0.869 20 R HN 0.317 nan 8.270 nan 0.000 0.462 21 K N -1.169 119.202 120.400 -0.049 0.000 2.414 21 K HA 0.213 4.532 4.320 -0.001 0.000 0.204 21 K C 0.540 177.131 176.600 -0.014 0.000 1.026 21 K CA 0.530 56.814 56.287 -0.005 0.000 1.108 21 K CB 1.424 33.946 32.500 0.037 0.000 0.855 21 K HN 0.286 nan 8.250 nan 0.000 0.517 22 G N 1.678 110.421 108.800 -0.094 0.000 2.134 22 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.209 22 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.209 22 G C -0.300 174.263 174.900 -0.561 0.000 0.993 22 G CA -0.384 44.552 45.100 -0.274 0.000 0.669 22 G HN 0.420 nan 8.290 nan 0.000 0.519 23 H N -1.897 117.167 119.070 -0.011 0.000 2.821 23 H HA 0.538 5.093 4.556 -0.001 0.000 0.373 23 H C 0.338 175.688 175.328 0.037 0.000 1.165 23 H CA -0.685 55.375 56.048 0.020 0.000 1.154 23 H CB 1.899 31.648 29.762 -0.021 0.000 1.765 23 H HN -0.027 nan 8.280 nan 0.000 0.549 24 F N 1.074 121.062 119.950 0.063 0.000 2.123 24 F HA -0.019 4.508 4.527 -0.001 0.000 0.289 24 F C 1.163 176.934 175.800 -0.049 0.000 1.099 24 F CA 1.186 59.214 58.000 0.046 0.000 1.234 24 F CB 0.539 39.588 39.000 0.081 0.000 1.034 24 F HN 0.457 nan 8.300 nan 0.000 0.479 25 D N 0.282 120.749 120.400 0.112 0.000 2.643 25 D HA 0.180 4.819 4.640 -0.001 0.000 0.244 25 D C -0.604 175.705 176.300 0.015 0.000 1.257 25 D CA 0.439 54.430 54.000 -0.015 0.000 0.831 25 D CB 0.116 41.018 40.800 0.169 0.000 1.043 25 D HN 0.235 nan 8.370 nan 0.000 0.488 26 T N -1.585 112.923 114.554 -0.078 0.000 3.087 26 T HA 0.468 4.817 4.350 -0.001 0.000 0.351 26 T C -0.678 173.875 174.700 -0.245 0.000 1.520 26 T CA -1.096 60.960 62.100 -0.072 0.000 1.111 26 T CB 1.565 70.389 68.868 -0.073 0.000 1.353 26 T HN 0.070 nan 8.240 nan 0.000 0.481 27 L N 0.323 121.404 121.223 -0.238 0.000 2.341 27 L HA 0.903 5.242 4.340 -0.001 0.000 0.267 27 L C 0.073 176.864 176.870 -0.132 0.000 1.009 27 L CA -0.993 53.708 54.840 -0.231 0.000 0.819 27 L CB 2.287 44.172 42.059 -0.291 0.000 1.323 27 L HN 0.976 nan 8.230 nan 0.000 0.425 28 S N 1.193 116.812 115.700 -0.135 0.000 2.537 28 S HA 0.118 4.588 4.470 -0.001 0.000 0.286 28 S C 0.835 175.403 174.600 -0.054 0.000 1.299 28 S CA -0.380 57.765 58.200 -0.093 0.000 1.067 28 S CB 0.946 64.104 63.200 -0.069 0.000 0.864 28 S HN 0.872 nan 8.310 nan 0.000 0.494 29 K N 2.918 123.293 120.400 -0.042 0.000 2.127 29 K HA -0.218 4.101 4.320 -0.001 0.000 0.212 29 K C 2.243 178.798 176.600 -0.076 0.000 1.050 29 K CA 1.797 58.057 56.287 -0.045 0.000 0.929 29 K CB -1.077 31.397 32.500 -0.042 0.000 0.715 29 K HN 0.868 nan 8.250 nan 0.000 0.457 30 G N 1.643 110.402 108.800 -0.067 0.000 2.480 30 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 30 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 30 G C 1.324 176.183 174.900 -0.068 0.000 1.200 30 G CA 0.749 45.806 45.100 -0.073 0.000 0.782 30 G HN 0.233 nan 8.290 nan 0.000 0.554 31 E N 0.194 120.370 120.200 -0.039 0.000 2.077 31 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 31 E C 2.506 179.088 176.600 -0.030 0.000 0.989 31 E CA 0.513 56.907 56.400 -0.010 0.000 0.800 31 E CB -0.529 29.178 29.700 0.012 0.000 0.746 31 E HN 0.326 nan 8.360 nan 0.000 0.452 32 L N 1.834 123.028 121.223 -0.049 0.000 2.013 32 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 32 L C 2.439 179.249 176.870 -0.100 0.000 1.073 32 L CA 3.074 57.888 54.840 -0.043 0.000 0.753 32 L CB -1.279 40.793 42.059 0.021 0.000 0.890 32 L HN 0.080 nan 8.230 nan 0.000 0.432 33 K N -1.155 119.136 120.400 -0.182 0.000 2.001 33 K HA -0.255 4.064 4.320 -0.001 0.000 0.214 33 K C 2.066 178.530 176.600 -0.227 0.000 1.050 33 K CA 2.079 58.145 56.287 -0.367 0.000 0.934 33 K CB -1.297 30.923 32.500 -0.467 0.000 0.718 33 K HN 0.527 nan 8.250 nan 0.000 0.443 34 Q N -0.345 119.385 119.800 -0.117 0.000 2.364 34 Q HA 0.018 4.358 4.340 -0.001 0.000 0.207 34 Q C 2.068 178.072 176.000 0.006 0.000 0.970 34 Q CA 1.354 57.142 55.803 -0.026 0.000 0.888 34 Q CB -0.182 28.567 28.738 0.017 0.000 0.951 34 Q HN 0.707 nan 8.270 nan 0.000 0.469 35 L N -2.227 118.948 121.223 -0.080 0.000 2.127 35 L HA 0.035 4.374 4.340 -0.001 0.000 0.203 35 L C 1.574 178.374 176.870 -0.117 0.000 1.080 35 L CA 1.232 55.914 54.840 -0.264 0.000 0.768 35 L CB -0.810 40.759 42.059 -0.818 0.000 0.924 35 L HN 0.079 nan 8.230 nan 0.000 0.444 36 L N 0.640 121.842 121.223 -0.035 0.000 2.129 36 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 36 L C 2.725 179.665 176.870 0.117 0.000 1.087 36 L CA 2.384 57.264 54.840 0.067 0.000 0.757 36 L CB -1.262 40.857 42.059 0.100 0.000 0.896 36 L HN 0.776 nan 8.230 nan 0.000 0.434 37 T N -3.400 111.226 114.554 0.120 0.000 3.010 37 T HA -0.014 4.335 4.350 -0.001 0.000 0.252 37 T C 2.068 176.831 174.700 0.105 0.000 1.047 37 T CA 1.288 63.486 62.100 0.164 0.000 1.140 37 T CB -0.005 68.991 68.868 0.213 0.000 0.885 37 T HN 0.223 nan 8.240 nan 0.000 0.464 38 K N 1.615 122.068 120.400 0.090 0.000 2.007 38 K HA 0.078 4.397 4.320 -0.001 0.000 0.206 38 K C 2.191 178.844 176.600 0.088 0.000 1.047 38 K CA 1.583 57.926 56.287 0.094 0.000 0.937 38 K CB -1.025 31.550 32.500 0.125 0.000 0.718 38 K HN 0.548 nan 8.250 nan 0.000 0.438 39 E N 0.124 120.369 120.200 0.076 0.000 2.285 39 E HA 0.066 4.415 4.350 -0.001 0.000 0.194 39 E C 1.606 178.247 176.600 0.069 0.000 0.997 39 E CA 0.667 57.116 56.400 0.081 0.000 0.845 39 E CB 0.233 29.975 29.700 0.069 0.000 0.782 39 E HN 0.573 nan 8.360 nan 0.000 0.491 40 L N -0.319 120.939 121.223 0.059 0.000 2.766 40 L HA 0.302 4.641 4.340 -0.001 0.000 0.242 40 L C 1.911 178.803 176.870 0.037 0.000 1.136 40 L CA 0.040 54.905 54.840 0.041 0.000 0.933 40 L CB -0.141 41.932 42.059 0.023 0.000 1.241 40 L HN -0.079 nan 8.230 nan 0.000 0.522 41 A N 2.032 124.882 122.820 0.050 0.000 1.883 41 A HA -0.395 3.924 4.320 -0.001 0.000 0.269 41 A C 1.977 179.573 177.584 0.021 0.000 2.559 41 A CA 2.892 54.953 52.037 0.040 0.000 0.908 41 A CB -1.088 17.939 19.000 0.044 0.000 0.807 41 A HN 0.595 nan 8.150 nan 0.000 0.505 42 N N -1.114 117.600 118.700 0.024 0.000 2.060 42 N HA -0.170 4.569 4.740 -0.001 0.000 0.195 42 N C 1.809 177.325 175.510 0.011 0.000 1.028 42 N CA 2.181 55.242 53.050 0.018 0.000 0.861 42 N CB -0.899 37.602 38.487 0.024 0.000 1.029 42 N HN 0.688 nan 8.380 nan 0.000 0.428 43 T N 1.737 116.296 114.554 0.009 0.000 2.635 43 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 43 T C 2.488 177.169 174.700 -0.032 0.000 1.040 43 T CA 2.104 64.200 62.100 -0.008 0.000 1.156 43 T CB -0.853 68.002 68.868 -0.022 0.000 0.863 43 T HN 0.426 nan 8.240 nan 0.000 0.430 44 I N 1.467 122.015 120.570 -0.036 0.000 2.208 44 I HA -0.041 4.129 4.170 -0.001 0.000 0.245 44 I C 2.441 178.523 176.117 -0.059 0.000 1.097 44 I CA 2.433 63.694 61.300 -0.065 0.000 1.363 44 I CB -1.319 36.643 38.000 -0.064 0.000 1.051 44 I HN 0.340 nan 8.210 nan 0.000 0.413 45 K N 0.344 120.725 120.400 -0.031 0.000 2.044 45 K HA -0.292 4.027 4.320 -0.001 0.000 0.210 45 K C 2.014 178.603 176.600 -0.020 0.000 1.049 45 K CA 2.085 58.357 56.287 -0.024 0.000 0.927 45 K CB -0.262 32.233 32.500 -0.008 0.000 0.713 45 K HN 0.668 nan 8.250 nan 0.000 0.443 46 N N 0.692 119.387 118.700 -0.009 0.000 2.519 46 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 46 N C 0.174 175.685 175.510 0.002 0.000 1.062 46 N CA 0.749 53.807 53.050 0.013 0.000 0.910 46 N CB -0.190 38.325 38.487 0.047 0.000 0.958 46 N HN 0.235 nan 8.380 nan 0.000 0.445 47 I N 0.740 121.285 120.570 -0.041 0.000 2.441 47 I HA -0.040 4.130 4.170 -0.001 0.000 0.287 47 I C 1.384 177.475 176.117 -0.044 0.000 1.049 47 I CA -0.261 61.001 61.300 -0.065 0.000 1.381 47 I CB 1.399 39.332 38.000 -0.113 0.000 1.409 47 I HN -0.203 nan 8.210 nan 0.000 0.523 48 K N 2.433 122.819 120.400 -0.023 0.000 2.029 48 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 48 K C 0.598 177.179 176.600 -0.032 0.000 1.042 48 K CA 0.744 57.025 56.287 -0.009 0.000 0.949 48 K CB -0.287 32.232 32.500 0.031 0.000 0.740 48 K HN 0.741 nan 8.250 nan 0.000 0.442 49 D N 1.626 122.000 120.400 -0.043 0.000 2.541 49 D HA 0.027 4.666 4.640 -0.001 0.000 0.231 49 D C 0.427 176.681 176.300 -0.077 0.000 1.163 49 D CA 0.130 54.098 54.000 -0.053 0.000 1.077 49 D CB -0.035 40.733 40.800 -0.053 0.000 1.110 49 D HN -0.097 nan 8.370 nan 0.000 0.499 50 K N 1.318 121.672 120.400 -0.076 0.000 2.589 50 K HA -0.096 4.223 4.320 -0.001 0.000 0.195 50 K C 1.869 178.404 176.600 -0.109 0.000 1.042 50 K CA 0.814 57.040 56.287 -0.102 0.000 0.940 50 K CB -0.539 31.907 32.500 -0.089 0.000 0.776 50 K HN 0.594 nan 8.250 nan 0.000 0.487 51 A N -0.013 122.756 122.820 -0.085 0.000 2.016 51 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 51 A C 2.280 179.813 177.584 -0.085 0.000 1.162 51 A CA 1.092 53.085 52.037 -0.073 0.000 0.662 51 A CB -0.235 18.733 19.000 -0.052 0.000 0.812 51 A HN 0.283 nan 8.150 nan 0.000 0.450 52 V N -0.896 118.957 119.914 -0.102 0.000 2.307 52 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 52 V C 2.303 178.330 176.094 -0.113 0.000 1.045 52 V CA 1.926 64.164 62.300 -0.103 0.000 1.024 52 V CB -0.438 31.313 31.823 -0.120 0.000 0.651 52 V HN 0.468 nan 8.190 nan 0.000 0.449 53 I N -0.419 120.043 120.570 -0.179 0.000 3.684 53 I HA 0.017 4.186 4.170 -0.001 0.000 0.304 53 I C 1.830 177.753 176.117 -0.323 0.000 1.278 53 I CA 0.474 61.623 61.300 -0.252 0.000 1.272 53 I CB -0.513 37.261 38.000 -0.376 0.000 1.029 53 I HN 0.464 nan 8.210 nan 0.000 0.458 54 D N 0.308 120.586 120.400 -0.203 0.000 2.123 54 D HA -0.185 4.455 4.640 -0.001 0.000 0.200 54 D C 2.136 178.449 176.300 0.021 0.000 0.976 54 D CA 1.515 55.456 54.000 -0.098 0.000 0.831 54 D CB -0.134 40.618 40.800 -0.080 0.000 0.974 54 D HN 0.637 nan 8.370 nan 0.000 0.469 55 E N 0.254 120.456 120.200 0.002 0.000 2.150 55 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 55 E C 2.237 178.874 176.600 0.062 0.000 0.985 55 E CA 1.257 57.672 56.400 0.025 0.000 0.814 55 E CB -0.138 29.560 29.700 -0.002 0.000 0.752 55 E HN 0.270 nan 8.360 nan 0.000 0.466 56 I N -0.164 120.460 120.570 0.090 0.000 2.353 56 I HA -0.096 4.073 4.170 -0.001 0.000 0.248 56 I C 2.167 178.442 176.117 0.264 0.000 1.119 56 I CA 1.280 62.669 61.300 0.149 0.000 1.417 56 I CB -1.188 36.910 38.000 0.164 0.000 1.078 56 I HN 0.145 nan 8.210 nan 0.000 0.421 57 F N 0.182 120.118 119.950 -0.024 0.000 2.206 57 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 57 F C 2.589 178.382 175.800 -0.011 0.000 1.090 57 F CA 1.816 59.806 58.000 -0.015 0.000 1.323 57 F CB -0.926 38.065 39.000 -0.015 0.000 1.028 57 F HN 0.364 nan 8.300 nan 0.000 0.492 58 Q N 0.356 120.266 119.800 0.183 0.000 2.014 58 Q HA -0.126 4.213 4.340 -0.001 0.000 0.207 58 Q C 2.541 178.569 176.000 0.047 0.000 0.993 58 Q CA 2.347 58.203 55.803 0.089 0.000 0.850 58 Q CB -1.148 27.627 28.738 0.062 0.000 0.916 58 Q HN 0.357 nan 8.270 nan 0.000 0.417 59 G N 0.632 109.456 108.800 0.041 0.000 2.446 59 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 59 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 59 G C 1.322 176.220 174.900 -0.004 0.000 1.168 59 G CA 1.054 46.164 45.100 0.016 0.000 0.771 59 G HN 0.343 nan 8.290 nan 0.000 0.551 60 L N 0.448 121.660 121.223 -0.018 0.000 1.950 60 L HA -0.198 4.141 4.340 -0.001 0.000 0.233 60 L C 2.584 179.415 176.870 -0.064 0.000 1.090 60 L CA 1.988 56.788 54.840 -0.067 0.000 0.809 60 L CB -0.947 41.016 42.059 -0.161 0.000 0.905 60 L HN 0.142 nan 8.230 nan 0.000 0.439 61 D N -0.101 120.254 120.400 -0.075 0.000 2.191 61 D HA -0.259 4.380 4.640 -0.001 0.000 0.190 61 D C 2.061 178.347 176.300 -0.024 0.000 1.007 61 D CA 1.848 55.819 54.000 -0.049 0.000 0.865 61 D CB -0.144 40.645 40.800 -0.019 0.000 0.929 61 D HN 0.447 nan 8.370 nan 0.000 0.447 62 A N 1.127 123.940 122.820 -0.011 0.000 1.859 62 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 62 A C 1.311 178.889 177.584 -0.010 0.000 1.209 62 A CA 1.510 53.544 52.037 -0.005 0.000 0.639 62 A CB -0.345 18.656 19.000 0.002 0.000 0.835 62 A HN 0.212 nan 8.150 nan 0.000 0.450 63 N N 0.208 118.900 118.700 -0.014 0.000 3.170 63 N HA 0.095 4.834 4.740 -0.001 0.000 0.305 63 N C 0.844 176.340 175.510 -0.023 0.000 1.499 63 N CA 0.282 53.323 53.050 -0.015 0.000 1.110 63 N CB 0.893 39.373 38.487 -0.011 0.000 1.390 63 N HN 0.813 nan 8.380 nan 0.000 0.508 64 Q N -0.106 119.678 119.800 -0.026 0.000 2.378 64 Q HA -0.046 4.294 4.340 -0.001 0.000 0.205 64 Q C -0.223 175.758 176.000 -0.032 0.000 0.954 64 Q CA 1.057 56.839 55.803 -0.036 0.000 0.901 64 Q CB 0.225 28.940 28.738 -0.038 0.000 0.981 64 Q HN 0.145 nan 8.270 nan 0.000 0.483 65 D N 1.173 121.559 120.400 -0.023 0.000 2.349 65 D HA -0.012 4.627 4.640 -0.001 0.000 0.215 65 D C -0.232 176.046 176.300 -0.036 0.000 1.016 65 D CA 0.189 54.176 54.000 -0.022 0.000 0.870 65 D CB 0.227 41.022 40.800 -0.009 0.000 0.917 65 D HN 0.449 nan 8.370 nan 0.000 0.524 66 E N 1.626 121.805 120.200 -0.035 0.000 2.344 66 E HA -0.006 4.343 4.350 -0.001 0.000 0.270 66 E C -0.186 176.379 176.600 -0.057 0.000 1.021 66 E CA -0.365 56.012 56.400 -0.037 0.000 0.887 66 E CB 0.597 30.283 29.700 -0.022 0.000 0.997 66 E HN -0.131 nan 8.360 nan 0.000 0.429 67 Q N 2.791 122.544 119.800 -0.079 0.000 2.295 67 Q HA 0.224 4.564 4.340 -0.001 0.000 0.259 67 Q C -0.486 175.488 176.000 -0.044 0.000 0.976 67 Q CA -0.306 55.425 55.803 -0.121 0.000 0.923 67 Q CB 1.352 29.974 28.738 -0.193 0.000 1.185 67 Q HN 0.456 nan 8.270 nan 0.000 0.410 68 V N -0.300 119.612 119.914 -0.004 0.000 2.769 68 V HA 0.577 4.696 4.120 -0.001 0.000 0.312 68 V C -0.263 175.935 176.094 0.173 0.000 1.061 68 V CA -1.237 61.105 62.300 0.070 0.000 0.931 68 V CB 1.982 33.852 31.823 0.079 0.000 1.010 68 V HN 0.687 nan 8.190 nan 0.000 0.433 69 D N 2.184 122.687 120.400 0.171 0.000 2.433 69 D HA 0.191 4.830 4.640 -0.001 0.000 0.255 69 D C 0.859 177.267 176.300 0.181 0.000 1.226 69 D CA -0.473 53.676 54.000 0.249 0.000 1.015 69 D CB 0.462 41.367 40.800 0.176 0.000 1.091 69 D HN 0.449 nan 8.370 nan 0.000 0.527 70 F N -0.102 119.785 119.950 -0.104 0.000 2.025 70 F HA -0.292 4.234 4.527 -0.001 0.000 0.297 70 F C 2.866 178.584 175.800 -0.137 0.000 1.132 70 F CA 3.032 60.770 58.000 -0.437 0.000 1.191 70 F CB -0.927 37.946 39.000 -0.212 0.000 0.963 70 F HN 0.373 nan 8.300 nan 0.000 0.481 71 Q N 0.380 120.234 119.800 0.090 0.000 2.028 71 Q HA -0.374 3.965 4.340 -0.001 0.000 0.213 71 Q C 2.146 178.073 176.000 -0.121 0.000 1.017 71 Q CA 2.468 58.252 55.803 -0.032 0.000 0.875 71 Q CB -1.172 27.601 28.738 0.058 0.000 0.962 71 Q HN 0.699 nan 8.270 nan 0.000 0.413 72 E N -0.448 119.726 120.200 -0.043 0.000 2.055 72 E HA -0.214 4.135 4.350 -0.001 0.000 0.209 72 E C 1.607 178.140 176.600 -0.112 0.000 1.036 72 E CA 2.189 58.564 56.400 -0.041 0.000 0.849 72 E CB -0.837 28.877 29.700 0.024 0.000 0.767 72 E HN 0.678 nan 8.360 nan 0.000 0.461 73 F N 0.369 120.116 119.950 -0.339 0.000 2.120 73 F HA -0.237 4.290 4.527 -0.001 0.000 0.300 73 F C 1.945 177.465 175.800 -0.467 0.000 1.095 73 F CA 1.238 58.980 58.000 -0.430 0.000 1.249 73 F CB -0.244 38.301 39.000 -0.758 0.000 0.995 73 F HN 0.074 nan 8.300 nan 0.000 0.480 74 I N 0.172 120.233 120.570 -0.847 0.000 2.179 74 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 74 I C 2.838 178.660 176.117 -0.490 0.000 1.088 74 I CA 1.779 62.579 61.300 -0.833 0.000 1.357 74 I CB -1.600 35.969 38.000 -0.718 0.000 1.051 74 I HN 0.370 nan 8.210 nan 0.000 0.409 75 S N 0.485 115.992 115.700 -0.322 0.000 2.359 75 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 75 S C 2.049 176.524 174.600 -0.207 0.000 1.035 75 S CA 1.327 59.403 58.200 -0.207 0.000 1.018 75 S CB -0.220 62.901 63.200 -0.132 0.000 0.876 75 S HN 0.265 nan 8.310 nan 0.000 0.448 76 L N 1.250 122.338 121.223 -0.224 0.000 2.083 76 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 76 L C 2.459 179.189 176.870 -0.233 0.000 1.083 76 L CA 1.276 56.009 54.840 -0.178 0.000 0.752 76 L CB -0.848 41.138 42.059 -0.121 0.000 0.899 76 L HN 0.213 nan 8.230 nan 0.000 0.433 77 V N -0.787 118.890 119.914 -0.395 0.000 2.427 77 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 77 V C 2.639 178.569 176.094 -0.274 0.000 1.051 77 V CA 1.341 63.406 62.300 -0.391 0.000 1.048 77 V CB -1.134 30.309 31.823 -0.634 0.000 0.666 77 V HN 0.482 nan 8.190 nan 0.000 0.456 78 A N 0.496 123.162 122.820 -0.258 0.000 1.859 78 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 78 A C 2.182 179.662 177.584 -0.173 0.000 1.198 78 A CA 2.305 54.239 52.037 -0.172 0.000 0.629 78 A CB -0.699 18.218 19.000 -0.138 0.000 0.830 78 A HN 0.470 nan 8.150 nan 0.000 0.446 79 I N -0.120 120.352 120.570 -0.162 0.000 2.145 79 I HA -0.370 3.800 4.170 -0.001 0.000 0.244 79 I C 2.982 178.982 176.117 -0.195 0.000 1.075 79 I CA 1.280 62.486 61.300 -0.156 0.000 1.332 79 I CB -0.388 37.540 38.000 -0.119 0.000 1.033 79 I HN 0.399 nan 8.210 nan 0.000 0.410 80 A N 0.712 123.422 122.820 -0.183 0.000 1.892 80 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 80 A C 2.344 179.770 177.584 -0.264 0.000 1.188 80 A CA 1.660 53.583 52.037 -0.189 0.000 0.631 80 A CB -0.974 17.942 19.000 -0.140 0.000 0.822 80 A HN 0.401 nan 8.150 nan 0.000 0.447 81 L N -0.793 120.253 121.223 -0.294 0.000 2.012 81 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 81 L C 2.743 179.114 176.870 -0.831 0.000 1.073 81 L CA 2.126 56.710 54.840 -0.428 0.000 0.748 81 L CB -0.406 41.483 42.059 -0.283 0.000 0.891 81 L HN 0.479 nan 8.230 nan 0.000 0.431 82 K N -0.083 119.870 120.400 -0.745 0.000 2.032 82 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 82 K C 1.967 178.167 176.600 -0.666 0.000 1.048 82 K CA 1.639 57.459 56.287 -0.777 0.000 0.927 82 K CB -0.145 32.158 32.500 -0.329 0.000 0.712 82 K HN 0.328 nan 8.250 nan 0.000 0.441 83 A N 0.338 122.877 122.820 -0.469 0.000 2.125 83 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 83 A C 1.875 179.206 177.584 -0.421 0.000 1.156 83 A CA 1.619 53.407 52.037 -0.415 0.000 0.671 83 A CB -0.302 18.543 19.000 -0.259 0.000 0.794 83 A HN 0.429 nan 8.150 nan 0.000 0.459 84 A N -1.686 120.895 122.820 -0.397 0.000 2.345 84 A HA 0.376 4.696 4.320 -0.001 0.000 0.225 84 A C 0.568 178.077 177.584 -0.126 0.000 1.243 84 A CA 0.250 52.162 52.037 -0.208 0.000 0.875 84 A CB -0.685 18.225 19.000 -0.150 0.000 0.929 84 A HN 0.650 nan 8.150 nan 0.000 0.502 85 H N -2.371 116.545 119.070 -0.257 0.000 2.557 85 H HA -0.273 4.283 4.556 -0.001 0.000 0.319 85 H C -0.186 175.003 175.328 -0.233 0.000 1.102 85 H CA 1.226 57.132 56.048 -0.236 0.000 1.126 85 H CB -2.510 27.221 29.762 -0.053 0.000 1.498 85 H HN 0.694 nan 8.280 nan 0.000 0.411 86 Y N -4.488 115.728 120.300 -0.141 0.000 4.490 86 Y HA -0.308 4.241 4.550 -0.001 0.000 0.233 86 Y C 0.538 176.306 175.900 -0.220 0.000 1.101 86 Y CA 1.024 59.019 58.100 -0.175 0.000 2.010 86 Y CB -2.569 35.787 38.460 -0.173 0.000 1.622 86 Y HN 0.665 nan 8.280 nan 0.000 0.675 87 H N -0.342 118.779 119.070 0.085 0.000 2.489 87 H HA 0.625 5.181 4.556 -0.001 0.000 0.322 87 H C 0.728 176.066 175.328 0.016 0.000 1.091 87 H CA 0.048 56.127 56.048 0.052 0.000 1.291 87 H CB 1.329 31.120 29.762 0.047 0.000 1.436 87 H HN 0.265 nan 8.280 nan 0.000 0.480 88 T N 0.000 114.644 114.554 0.149 0.000 3.816 88 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 88 T CA 0.000 62.144 62.100 0.073 0.000 1.349 88 T CB 0.000 68.898 68.868 0.050 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658