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 1xmq_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.278 177.300 -0.037 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 3 I N 0.764 121.313 120.570 -0.034 0.000 2.466 3 I HA 0.327 4.497 4.170 0.000 0.000 0.279 3 I C 0.050 176.154 176.117 -0.022 0.000 1.033 3 I CA -0.157 61.126 61.300 -0.028 0.000 1.123 3 I CB 1.244 39.225 38.000 -0.032 0.000 1.237 3 I HN 0.446 nan 8.210 nan 0.000 0.460 4 T N 2.160 116.704 114.554 -0.017 0.000 2.928 4 T HA 0.143 4.493 4.350 0.000 0.000 0.305 4 T C 1.228 175.921 174.700 -0.011 0.000 1.035 4 T CA -0.495 61.597 62.100 -0.013 0.000 1.145 4 T CB 0.747 69.610 68.868 -0.009 0.000 0.963 4 T HN 0.517 nan 8.240 nan 0.000 0.545 5 K N 1.288 121.682 120.400 -0.010 0.000 2.218 5 K HA -0.165 4.155 4.320 0.000 0.000 0.205 5 K C 2.154 178.751 176.600 -0.005 0.000 1.046 5 K CA 1.551 57.833 56.287 -0.009 0.000 0.933 5 K CB 0.014 32.509 32.500 -0.008 0.000 0.728 5 K HN 0.684 nan 8.250 nan 0.000 0.454 6 E N 1.032 121.230 120.200 -0.004 0.000 2.028 6 E HA -0.177 4.173 4.350 0.000 0.000 0.190 6 E C 1.907 178.508 176.600 0.002 0.000 0.984 6 E CA 0.839 57.239 56.400 -0.000 0.000 0.800 6 E CB -0.341 29.359 29.700 0.000 0.000 0.758 6 E HN 0.225 nan 8.360 nan 0.000 0.448 7 E N 1.444 121.644 120.200 0.000 0.000 2.085 7 E HA -0.194 4.156 4.350 0.000 0.000 0.194 7 E C 2.011 178.612 176.600 0.003 0.000 0.994 7 E CA 1.092 57.493 56.400 0.002 0.000 0.801 7 E CB -0.093 29.605 29.700 -0.002 0.000 0.743 7 E HN 0.227 nan 8.360 nan 0.000 0.453 8 K N 0.445 120.843 120.400 -0.005 0.000 1.978 8 K HA -0.172 4.148 4.320 0.000 0.000 0.214 8 K C 2.165 178.765 176.600 0.001 0.000 1.049 8 K CA 1.689 57.971 56.287 -0.009 0.000 0.939 8 K CB -0.113 32.378 32.500 -0.015 0.000 0.721 8 K HN 0.074 nan 8.250 nan 0.000 0.441 9 Q N 0.092 119.893 119.800 0.001 0.000 2.443 9 Q HA -0.195 4.145 4.340 0.000 0.000 0.213 9 Q C 1.722 177.731 176.000 0.016 0.000 0.982 9 Q CA 1.197 57.004 55.803 0.005 0.000 0.894 9 Q CB 0.009 28.748 28.738 0.002 0.000 0.947 9 Q HN 0.145 nan 8.270 nan 0.000 0.480 10 K N 0.331 120.743 120.400 0.021 0.000 2.228 10 K HA -0.060 4.260 4.320 0.000 0.000 0.202 10 K C 1.503 178.141 176.600 0.062 0.000 1.051 10 K CA 0.908 57.213 56.287 0.031 0.000 0.960 10 K CB 0.170 32.686 32.500 0.026 0.000 0.743 10 K HN 0.010 nan 8.250 nan 0.000 0.458 11 V N 0.662 120.620 119.914 0.074 0.000 2.685 11 V HA -0.004 4.116 4.120 0.000 0.000 0.244 11 V C 2.148 178.344 176.094 0.170 0.000 1.054 11 V CA 0.978 63.367 62.300 0.149 0.000 1.076 11 V CB -0.315 31.543 31.823 0.058 0.000 0.725 11 V HN 0.200 nan 8.190 nan 0.000 0.467 12 I N 0.272 120.886 120.570 0.072 0.000 2.264 12 I HA -0.330 3.840 4.170 0.000 0.000 0.248 12 I C 2.661 178.811 176.117 0.055 0.000 1.111 12 I CA 1.783 63.112 61.300 0.048 0.000 1.382 12 I CB -0.348 37.655 38.000 0.006 0.000 1.060 12 I HN 0.401 nan 8.210 nan 0.000 0.418 13 Q N 0.216 120.042 119.800 0.044 0.000 2.062 13 Q HA -0.228 4.112 4.340 0.000 0.000 0.196 13 Q C 2.077 178.085 176.000 0.012 0.000 0.967 13 Q CA 1.276 57.088 55.803 0.015 0.000 0.832 13 Q CB -0.167 28.576 28.738 0.007 0.000 0.899 13 Q HN 0.309 nan 8.270 nan 0.000 0.442 14 E N 0.180 120.409 120.200 0.048 0.000 2.331 14 E HA -0.165 4.185 4.350 0.000 0.000 0.199 14 E C 0.649 177.111 176.600 -0.230 0.000 1.008 14 E CA 1.238 57.615 56.400 -0.038 0.000 0.843 14 E CB 0.019 29.755 29.700 0.061 0.000 0.761 14 E HN 0.313 nan 8.360 nan 0.000 0.507 15 F N -0.665 119.262 119.950 -0.040 0.000 2.778 15 F HA 0.490 5.017 4.527 0.000 0.000 0.314 15 F C 0.939 176.702 175.800 -0.062 0.000 1.073 15 F CA 0.142 58.117 58.000 -0.042 0.000 1.218 15 F CB -0.217 38.761 39.000 -0.037 0.000 1.037 15 F HN 0.002 nan 8.300 nan 0.000 0.594 16 A N 1.140 123.986 122.820 0.042 0.000 2.587 16 A HA 0.032 4.352 4.320 0.000 0.000 0.233 16 A C 1.523 179.046 177.584 -0.101 0.000 1.049 16 A CA -0.073 51.913 52.037 -0.085 0.000 0.754 16 A CB 0.343 19.250 19.000 -0.155 0.000 0.977 16 A HN 0.230 nan 8.150 nan 0.000 0.509 17 R N 0.563 120.972 120.500 -0.151 0.000 2.115 17 R HA 0.038 4.378 4.340 0.000 0.000 0.226 17 R C -0.067 176.278 176.300 0.074 0.000 1.100 17 R CA 1.226 57.315 56.100 -0.017 0.000 0.980 17 R CB -0.646 29.703 30.300 0.081 0.000 0.875 17 R HN 0.844 nan 8.270 nan 0.000 0.445 18 F N -2.094 117.869 119.950 0.022 0.000 2.668 18 F HA 0.545 5.072 4.527 0.000 0.000 0.309 18 F C -3.003 172.806 175.800 0.016 0.000 1.117 18 F CA -3.736 54.272 58.000 0.014 0.000 0.951 18 F CB 0.506 39.515 39.000 0.015 0.000 1.323 18 F HN -0.304 nan 8.300 nan 0.000 0.451 19 P HA 0.251 nan 4.420 nan 0.000 0.260 19 P C 0.704 178.108 177.300 0.173 0.000 1.172 19 P CA 2.189 65.374 63.100 0.142 0.000 0.760 19 P CB 0.440 32.229 31.700 0.148 0.000 0.773 20 G N 2.376 111.183 108.800 0.012 0.000 2.175 20 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 20 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 20 G C 0.108 174.936 174.900 -0.120 0.000 0.982 20 G CA -0.054 45.059 45.100 0.023 0.000 0.641 20 G HN 0.655 nan 8.290 nan 0.000 0.527 21 D N 1.272 121.388 120.400 -0.473 0.000 2.338 21 D HA 0.489 5.129 4.640 0.000 0.000 0.255 21 D C 1.704 177.840 176.300 -0.273 0.000 1.237 21 D CA 0.873 54.476 54.000 -0.661 0.000 0.883 21 D CB 0.673 40.766 40.800 -1.177 0.000 1.087 21 D HN 0.346 nan 8.370 nan 0.000 0.485 22 T N -0.093 114.373 114.554 -0.147 0.000 3.056 22 T HA 0.194 4.544 4.350 0.000 0.000 0.243 22 T C 1.560 176.230 174.700 -0.050 0.000 0.995 22 T CA 0.201 62.256 62.100 -0.075 0.000 1.091 22 T CB 0.037 68.882 68.868 -0.038 0.000 0.990 22 T HN 0.287 nan 8.240 nan 0.000 0.464 23 G N 2.537 111.317 108.800 -0.034 0.000 3.609 23 G HA2 0.383 4.343 3.960 0.000 0.000 0.280 23 G HA3 0.383 4.343 3.960 0.000 0.000 0.280 23 G C 0.412 175.314 174.900 0.004 0.000 1.155 23 G CA -0.082 45.012 45.100 -0.011 0.000 0.876 23 G HN 0.692 nan 8.290 nan 0.000 0.535 24 S N -1.137 114.557 115.700 -0.010 0.000 2.593 24 S HA 0.181 4.651 4.470 0.000 0.000 0.269 24 S C 1.483 176.111 174.600 0.047 0.000 1.334 24 S CA 0.302 58.519 58.200 0.028 0.000 1.015 24 S CB 1.363 64.562 63.200 -0.001 0.000 0.912 24 S HN -0.005 nan 8.310 nan 0.000 0.541 25 T N 1.927 116.537 114.554 0.093 0.000 2.849 25 T HA -0.093 4.257 4.350 0.000 0.000 0.270 25 T C 1.295 176.044 174.700 0.082 0.000 1.066 25 T CA 2.039 64.206 62.100 0.111 0.000 1.130 25 T CB -0.419 68.570 68.868 0.201 0.000 0.864 25 T HN 0.750 nan 8.240 nan 0.000 0.481 26 E N 0.370 120.620 120.200 0.083 0.000 2.086 26 E HA 0.026 4.376 4.350 0.000 0.000 0.190 26 E C 2.360 178.981 176.600 0.036 0.000 0.975 26 E CA 0.318 56.776 56.400 0.096 0.000 0.813 26 E CB -0.456 29.347 29.700 0.171 0.000 0.768 26 E HN 0.237 nan 8.360 nan 0.000 0.457 27 V N 1.225 121.158 119.914 0.031 0.000 2.295 27 V HA -0.324 3.796 4.120 0.000 0.000 0.246 27 V C 2.232 178.284 176.094 -0.071 0.000 1.049 27 V CA 1.969 64.262 62.300 -0.012 0.000 1.024 27 V CB -0.610 31.203 31.823 -0.017 0.000 0.648 27 V HN 0.264 nan 8.190 nan 0.000 0.447 28 Q N -0.387 119.388 119.800 -0.042 0.000 2.030 28 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 28 Q C 2.381 178.336 176.000 -0.075 0.000 0.986 28 Q CA 2.128 57.903 55.803 -0.047 0.000 0.843 28 Q CB -0.419 28.308 28.738 -0.017 0.000 0.904 28 Q HN 0.537 nan 8.270 nan 0.000 0.420 29 V N 0.961 120.835 119.914 -0.067 0.000 2.392 29 V HA -0.307 3.813 4.120 0.000 0.000 0.249 29 V C 2.194 178.170 176.094 -0.197 0.000 1.059 29 V CA 1.753 63.999 62.300 -0.090 0.000 1.051 29 V CB -1.040 30.755 31.823 -0.048 0.000 0.658 29 V HN 0.416 nan 8.190 nan 0.000 0.455 30 A N -0.123 122.497 122.820 -0.332 0.000 1.845 30 A HA -0.155 4.165 4.320 0.000 0.000 0.215 30 A C 2.111 179.500 177.584 -0.326 0.000 1.195 30 A CA 1.768 53.455 52.037 -0.584 0.000 0.616 30 A CB -0.664 17.732 19.000 -1.007 0.000 0.832 30 A HN 0.373 nan 8.150 nan 0.000 0.443 31 L N -0.228 120.866 121.223 -0.216 0.000 1.978 31 L HA -0.227 4.113 4.340 0.000 0.000 0.218 31 L C 2.620 179.423 176.870 -0.111 0.000 1.075 31 L CA 1.747 56.508 54.840 -0.133 0.000 0.767 31 L CB -1.177 40.828 42.059 -0.089 0.000 0.890 31 L HN 0.414 nan 8.230 nan 0.000 0.434 32 L N -1.245 119.919 121.223 -0.100 0.000 1.990 32 L HA -0.322 4.018 4.340 0.000 0.000 0.213 32 L C 2.352 179.172 176.870 -0.082 0.000 1.072 32 L CA 2.087 56.881 54.840 -0.077 0.000 0.755 32 L CB -0.971 41.050 42.059 -0.062 0.000 0.889 32 L HN 0.340 nan 8.230 nan 0.000 0.432 33 T N 0.158 114.648 114.554 -0.107 0.000 2.822 33 T HA -0.250 4.100 4.350 0.000 0.000 0.270 33 T C 1.813 176.462 174.700 -0.085 0.000 1.064 33 T CA 1.214 63.255 62.100 -0.098 0.000 1.131 33 T CB -0.223 68.565 68.868 -0.134 0.000 0.858 33 T HN 0.254 nan 8.240 nan 0.000 0.483 34 L N 0.489 121.654 121.223 -0.096 0.000 2.007 34 L HA -0.080 4.260 4.340 0.000 0.000 0.205 34 L C 2.834 179.674 176.870 -0.051 0.000 1.073 34 L CA 1.487 56.285 54.840 -0.070 0.000 0.744 34 L CB -0.234 41.782 42.059 -0.072 0.000 0.898 34 L HN 0.182 nan 8.230 nan 0.000 0.435 35 R N 0.062 120.530 120.500 -0.054 0.000 2.097 35 R HA -0.219 4.121 4.340 0.000 0.000 0.236 35 R C 2.182 178.459 176.300 -0.038 0.000 1.135 35 R CA 1.921 57.994 56.100 -0.046 0.000 0.934 35 R CB -0.695 29.577 30.300 -0.048 0.000 0.846 35 R HN 0.380 nan 8.270 nan 0.000 0.431 36 I N 1.380 121.925 120.570 -0.041 0.000 2.143 36 I HA -0.378 3.792 4.170 0.000 0.000 0.245 36 I C 1.802 177.906 176.117 -0.022 0.000 1.068 36 I CA 1.742 63.022 61.300 -0.035 0.000 1.326 36 I CB -0.548 37.429 38.000 -0.038 0.000 1.028 36 I HN 0.340 nan 8.210 nan 0.000 0.412 37 N N -0.068 118.619 118.700 -0.022 0.000 2.244 37 N HA -0.119 4.621 4.740 0.000 0.000 0.183 37 N C 1.843 177.353 175.510 0.000 0.000 1.016 37 N CA 0.475 53.519 53.050 -0.010 0.000 0.866 37 N CB 0.052 38.530 38.487 -0.014 0.000 0.980 37 N HN 0.228 nan 8.380 nan 0.000 0.430 38 R N 0.885 121.381 120.500 -0.007 0.000 2.148 38 R HA 0.050 4.390 4.340 0.000 0.000 0.223 38 R C 1.993 178.304 176.300 0.019 0.000 1.088 38 R CA 0.345 56.444 56.100 -0.001 0.000 0.985 38 R CB -0.649 29.639 30.300 -0.021 0.000 0.880 38 R HN 0.351 nan 8.270 nan 0.000 0.451 39 L N 0.267 121.500 121.223 0.016 0.000 2.162 39 L HA -0.022 4.318 4.340 0.000 0.000 0.205 39 L C 1.765 178.686 176.870 0.087 0.000 1.086 39 L CA 0.752 55.624 54.840 0.053 0.000 0.778 39 L CB -0.030 42.040 42.059 0.017 0.000 0.928 39 L HN 0.083 nan 8.230 nan 0.000 0.446 40 S N -0.222 115.505 115.700 0.044 0.000 2.399 40 S HA -0.212 4.258 4.470 0.000 0.000 0.231 40 S C 1.660 176.292 174.600 0.052 0.000 1.022 40 S CA 1.294 59.519 58.200 0.041 0.000 0.983 40 S CB -0.077 63.136 63.200 0.021 0.000 0.803 40 S HN 0.365 nan 8.310 nan 0.000 0.480 41 E N 0.887 121.122 120.200 0.058 0.000 2.072 41 E HA -0.127 4.223 4.350 0.000 0.000 0.190 41 E C 1.811 178.462 176.600 0.085 0.000 0.982 41 E CA 1.087 57.523 56.400 0.060 0.000 0.803 41 E CB -0.298 29.432 29.700 0.050 0.000 0.755 41 E HN 0.648 nan 8.360 nan 0.000 0.453 42 H N -0.034 119.035 119.070 -0.002 0.000 2.352 42 H HA -0.037 4.519 4.556 0.000 0.000 0.299 42 H C 1.547 176.897 175.328 0.037 0.000 1.097 42 H CA 1.850 57.879 56.048 -0.032 0.000 1.311 42 H CB -0.181 29.527 29.762 -0.091 0.000 1.377 42 H HN 0.183 nan 8.280 nan 0.000 0.504 43 L N -0.078 121.102 121.223 -0.073 0.000 2.552 43 L HA 0.014 4.354 4.340 0.000 0.000 0.227 43 L C 2.268 179.130 176.870 -0.014 0.000 1.146 43 L CA 0.465 55.260 54.840 -0.076 0.000 0.858 43 L CB -0.178 41.911 42.059 0.050 0.000 0.969 43 L HN 0.218 nan 8.230 nan 0.000 0.451 44 K N -0.166 120.240 120.400 0.009 0.000 2.148 44 K HA -0.010 4.310 4.320 0.000 0.000 0.204 44 K C 0.718 177.321 176.600 0.004 0.000 1.050 44 K CA 0.666 56.963 56.287 0.016 0.000 0.942 44 K CB 0.248 32.763 32.500 0.025 0.000 0.724 44 K HN 0.097 nan 8.250 nan 0.000 0.446 45 V N 0.125 120.053 119.914 0.023 0.000 3.211 45 V HA 0.099 4.219 4.120 0.000 0.000 0.319 45 V C -0.277 175.829 176.094 0.019 0.000 1.096 45 V CA -0.743 61.567 62.300 0.018 0.000 1.029 45 V CB 1.122 33.035 31.823 0.151 0.000 1.137 45 V HN 0.447 nan 8.190 nan 0.000 0.453 46 H N -0.559 118.403 119.070 -0.180 0.000 2.592 46 H HA -0.159 4.397 4.556 0.000 0.000 0.323 46 H C 0.985 176.186 175.328 -0.212 0.000 1.117 46 H CA 0.780 56.691 56.048 -0.228 0.000 1.120 46 H CB -1.523 27.993 29.762 -0.409 0.000 1.561 46 H HN 0.631 nan 8.280 nan 0.000 0.409 47 K N 0.437 120.784 120.400 -0.088 0.000 2.362 47 K HA -0.049 4.271 4.320 0.000 0.000 0.200 47 K C 1.220 177.732 176.600 -0.148 0.000 1.046 47 K CA 0.963 57.209 56.287 -0.068 0.000 0.952 47 K CB 0.144 32.621 32.500 -0.038 0.000 0.753 47 K HN 0.447 nan 8.250 nan 0.000 0.466 48 K N 0.738 121.002 120.400 -0.226 0.000 2.372 48 K HA -0.002 4.318 4.320 0.000 0.000 0.200 48 K C 0.018 176.250 176.600 -0.613 0.000 1.022 48 K CA 0.040 56.039 56.287 -0.480 0.000 1.125 48 K CB 0.408 32.786 32.500 -0.204 0.000 0.855 48 K HN -0.046 nan 8.250 nan 0.000 0.524 49 D N 1.211 121.425 120.400 -0.311 0.000 2.896 49 D HA -0.003 4.637 4.640 0.000 0.000 0.240 49 D C 0.964 177.261 176.300 -0.005 0.000 1.193 49 D CA -0.044 53.902 54.000 -0.090 0.000 0.983 49 D CB 0.008 40.843 40.800 0.059 0.000 1.074 49 D HN 0.166 nan 8.370 nan 0.000 0.496 50 H N 0.374 119.540 119.070 0.160 0.000 2.352 50 H HA -0.147 4.409 4.556 0.000 0.000 0.299 50 H C 1.254 176.673 175.328 0.151 0.000 1.097 50 H CA 1.354 57.470 56.048 0.113 0.000 1.311 50 H CB -0.324 29.443 29.762 0.008 0.000 1.377 50 H HN 0.509 nan 8.280 nan 0.000 0.504 51 H N 0.717 119.902 119.070 0.191 0.000 2.321 51 H HA -0.107 4.449 4.556 0.000 0.000 0.295 51 H C 2.492 177.897 175.328 0.129 0.000 1.102 51 H CA 1.779 57.909 56.048 0.136 0.000 1.266 51 H CB -0.263 29.553 29.762 0.091 0.000 1.363 51 H HN 0.195 nan 8.280 nan 0.000 0.492 52 S N -0.527 115.328 115.700 0.258 0.000 2.419 52 S HA -0.203 4.267 4.470 0.000 0.000 0.233 52 S C 2.011 176.713 174.600 0.169 0.000 1.016 52 S CA 1.102 59.410 58.200 0.181 0.000 0.974 52 S CB -0.259 63.064 63.200 0.204 0.000 0.786 52 S HN 0.605 nan 8.310 nan 0.000 0.492 53 H N 1.921 121.060 119.070 0.114 0.000 2.423 53 H HA 0.060 4.616 4.556 0.000 0.000 0.297 53 H C 2.275 177.637 175.328 0.058 0.000 1.075 53 H CA 1.523 57.625 56.048 0.090 0.000 1.342 53 H CB -0.123 29.708 29.762 0.115 0.000 1.395 53 H HN 0.335 nan 8.280 nan 0.000 0.530 54 R N 0.187 120.803 120.500 0.194 0.000 2.152 54 R HA -0.067 4.273 4.340 0.000 0.000 0.232 54 R C 2.455 178.763 176.300 0.013 0.000 1.117 54 R CA 1.306 57.466 56.100 0.100 0.000 0.981 54 R CB -0.411 29.926 30.300 0.060 0.000 0.870 54 R HN 0.346 nan 8.270 nan 0.000 0.451 55 G N 1.036 109.845 108.800 0.015 0.000 2.394 55 G HA2 -0.225 3.735 3.960 0.000 0.000 0.214 55 G HA3 -0.225 3.735 3.960 0.000 0.000 0.214 55 G C 1.235 176.100 174.900 -0.057 0.000 1.176 55 G CA 0.535 45.628 45.100 -0.011 0.000 0.786 55 G HN 0.299 nan 8.290 nan 0.000 0.533 56 L N 0.351 121.511 121.223 -0.105 0.000 1.990 56 L HA -0.060 4.280 4.340 0.000 0.000 0.213 56 L C 2.585 179.356 176.870 -0.166 0.000 1.072 56 L CA 1.600 56.347 54.840 -0.155 0.000 0.755 56 L CB -0.844 41.057 42.059 -0.264 0.000 0.889 56 L HN 0.142 nan 8.230 nan 0.000 0.432 57 L N -0.826 120.258 121.223 -0.232 0.000 1.997 57 L HA -0.303 4.037 4.340 0.000 0.000 0.216 57 L C 2.559 179.391 176.870 -0.064 0.000 1.074 57 L CA 2.421 57.179 54.840 -0.136 0.000 0.763 57 L CB -0.706 41.307 42.059 -0.078 0.000 0.890 57 L HN 0.375 nan 8.230 nan 0.000 0.434 58 M N -2.259 117.313 119.600 -0.048 0.000 2.067 58 M HA -0.275 4.205 4.480 0.000 0.000 0.260 58 M C 2.292 178.573 176.300 -0.031 0.000 1.069 58 M CA 1.868 57.151 55.300 -0.029 0.000 1.117 58 M CB -0.429 32.159 32.600 -0.020 0.000 1.334 58 M HN 0.254 nan 8.290 nan 0.000 0.407 59 M N -0.364 119.213 119.600 -0.039 0.000 2.065 59 M HA -0.207 4.273 4.480 0.000 0.000 0.259 59 M C 2.248 178.528 176.300 -0.033 0.000 1.069 59 M CA 1.475 56.754 55.300 -0.036 0.000 1.110 59 M CB -0.826 31.749 32.600 -0.042 0.000 1.328 59 M HN 0.099 nan 8.290 nan 0.000 0.405 60 V N 0.717 120.607 119.914 -0.040 0.000 2.278 60 V HA -0.276 3.844 4.120 0.000 0.000 0.251 60 V C 2.574 178.659 176.094 -0.016 0.000 1.062 60 V CA 2.358 64.640 62.300 -0.030 0.000 1.038 60 V CB -1.666 30.133 31.823 -0.039 0.000 0.646 60 V HN 0.687 nan 8.190 nan 0.000 0.447 61 G N -1.163 107.627 108.800 -0.017 0.000 2.453 61 G HA2 -0.364 3.596 3.960 0.000 0.000 0.215 61 G HA3 -0.364 3.596 3.960 0.000 0.000 0.215 61 G C 1.464 176.362 174.900 -0.003 0.000 1.201 61 G CA 1.023 46.119 45.100 -0.007 0.000 0.784 61 G HN 0.508 nan 8.290 nan 0.000 0.545 62 Q N 0.462 120.256 119.800 -0.010 0.000 2.197 62 Q HA -0.136 4.204 4.340 0.000 0.000 0.207 62 Q C 2.408 178.407 176.000 -0.002 0.000 0.984 62 Q CA 2.056 57.853 55.803 -0.010 0.000 0.869 62 Q CB -0.353 28.374 28.738 -0.017 0.000 0.906 62 Q HN 0.576 nan 8.270 nan 0.000 0.426 63 R N -0.150 120.349 120.500 -0.003 0.000 2.066 63 R HA -0.106 4.234 4.340 0.000 0.000 0.232 63 R C 2.243 178.561 176.300 0.031 0.000 1.131 63 R CA 1.646 57.750 56.100 0.007 0.000 0.955 63 R CB -0.220 30.077 30.300 -0.005 0.000 0.851 63 R HN 0.400 nan 8.270 nan 0.000 0.432 64 R N -0.205 120.313 120.500 0.030 0.000 2.241 64 R HA -0.093 4.247 4.340 0.000 0.000 0.224 64 R C 1.933 178.261 176.300 0.048 0.000 1.101 64 R CA 1.149 57.276 56.100 0.046 0.000 0.995 64 R CB -0.301 30.021 30.300 0.036 0.000 0.870 64 R HN 0.187 nan 8.270 nan 0.000 0.463 65 R N 1.014 121.536 120.500 0.036 0.000 2.062 65 R HA 0.101 4.441 4.340 0.000 0.000 0.226 65 R C 2.405 178.749 176.300 0.072 0.000 1.125 65 R CA 1.021 57.144 56.100 0.038 0.000 0.966 65 R CB -0.331 29.976 30.300 0.011 0.000 0.861 65 R HN 0.136 nan 8.270 nan 0.000 0.433 66 L N 0.473 121.738 121.223 0.071 0.000 1.989 66 L HA -0.238 4.102 4.340 0.000 0.000 0.211 66 L C 2.328 179.309 176.870 0.184 0.000 1.071 66 L CA 1.437 56.350 54.840 0.122 0.000 0.749 66 L CB -0.630 41.481 42.059 0.085 0.000 0.890 66 L HN 0.215 nan 8.230 nan 0.000 0.431 67 L N -0.533 120.777 121.223 0.146 0.000 2.012 67 L HA -0.263 4.077 4.340 0.000 0.000 0.210 67 L C 2.849 179.776 176.870 0.094 0.000 1.073 67 L CA 1.446 56.399 54.840 0.188 0.000 0.748 67 L CB -0.649 41.547 42.059 0.229 0.000 0.891 67 L HN 0.308 nan 8.230 nan 0.000 0.431 68 R N -0.658 119.880 120.500 0.063 0.000 2.117 68 R HA -0.273 4.067 4.340 0.000 0.000 0.243 68 R C 2.457 178.768 176.300 0.018 0.000 1.143 68 R CA 2.024 58.123 56.100 -0.003 0.000 0.968 68 R CB -0.439 29.877 30.300 0.025 0.000 0.863 68 R HN 0.329 nan 8.270 nan 0.000 0.444 69 Y N 0.577 120.858 120.300 -0.032 0.000 2.163 69 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 69 Y C 1.989 177.876 175.900 -0.021 0.000 1.136 69 Y CA 1.234 59.320 58.100 -0.022 0.000 1.147 69 Y CB -0.420 38.039 38.460 -0.001 0.000 0.987 69 Y HN 0.036 nan 8.280 nan 0.000 0.509 70 L N 1.083 122.255 121.223 -0.084 0.000 1.956 70 L HA -0.316 4.024 4.340 0.000 0.000 0.216 70 L C 2.405 179.153 176.870 -0.203 0.000 1.073 70 L CA 2.654 57.407 54.840 -0.145 0.000 0.762 70 L CB -1.432 40.700 42.059 0.122 0.000 0.889 70 L HN 0.489 nan 8.230 nan 0.000 0.433 71 Q N -0.419 119.209 119.800 -0.287 0.000 2.248 71 Q HA -0.284 4.056 4.340 0.000 0.000 0.208 71 Q C 2.208 178.043 176.000 -0.275 0.000 0.984 71 Q CA 1.882 57.413 55.803 -0.453 0.000 0.875 71 Q CB -0.079 28.085 28.738 -0.957 0.000 0.910 71 Q HN 0.399 nan 8.270 nan 0.000 0.433 72 R N -0.763 119.588 120.500 -0.248 0.000 2.236 72 R HA -0.072 4.268 4.340 0.000 0.000 0.208 72 R C 1.203 177.386 176.300 -0.195 0.000 1.036 72 R CA 0.937 56.928 56.100 -0.182 0.000 1.001 72 R CB 0.374 30.601 30.300 -0.122 0.000 0.896 72 R HN 0.223 nan 8.270 nan 0.000 0.464 73 E N -0.113 119.917 120.200 -0.283 0.000 2.110 73 E HA 0.012 4.362 4.350 0.000 0.000 0.194 73 E C -0.124 176.393 176.600 -0.138 0.000 0.944 73 E CA 0.571 56.824 56.400 -0.245 0.000 0.899 73 E CB 0.106 29.558 29.700 -0.413 0.000 0.907 73 E HN 0.112 nan 8.360 nan 0.000 0.473 74 D N 1.545 121.873 120.400 -0.120 0.000 2.456 74 D HA 0.127 4.767 4.640 0.000 0.000 0.287 74 D C -1.874 174.429 176.300 0.005 0.000 1.186 74 D CA -2.004 51.971 54.000 -0.042 0.000 0.916 74 D CB 1.013 41.802 40.800 -0.019 0.000 1.029 74 D HN -0.143 nan 8.370 nan 0.000 0.498 75 P HA -0.202 nan 4.420 nan 0.000 0.223 75 P C 0.990 178.366 177.300 0.128 0.000 1.140 75 P CA 0.884 64.017 63.100 0.056 0.000 0.783 75 P CB 0.721 32.425 31.700 0.008 0.000 0.759 76 E N 0.929 121.175 120.200 0.076 0.000 2.030 76 E HA -0.083 4.267 4.350 0.000 0.000 0.189 76 E C 2.271 178.913 176.600 0.069 0.000 0.974 76 E CA 1.051 57.490 56.400 0.064 0.000 0.807 76 E CB -0.693 29.028 29.700 0.035 0.000 0.771 76 E HN 0.043 nan 8.360 nan 0.000 0.451 77 R N -0.676 119.865 120.500 0.067 0.000 2.139 77 R HA -0.198 4.142 4.340 0.000 0.000 0.243 77 R C 2.375 178.729 176.300 0.090 0.000 1.145 77 R CA 1.562 57.702 56.100 0.066 0.000 0.976 77 R CB -0.640 29.699 30.300 0.065 0.000 0.866 77 R HN 0.312 nan 8.270 nan 0.000 0.449 78 Y N 1.645 121.946 120.300 0.001 0.000 2.089 78 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 78 Y C 2.240 178.149 175.900 0.015 0.000 1.139 78 Y CA 1.458 59.562 58.100 0.006 0.000 1.123 78 Y CB -0.272 38.182 38.460 -0.010 0.000 0.980 78 Y HN -0.166 nan 8.280 nan 0.000 0.493 79 R N 0.176 120.639 120.500 -0.061 0.000 2.154 79 R HA -0.235 4.105 4.340 0.000 0.000 0.248 79 R C 2.400 178.613 176.300 -0.145 0.000 1.155 79 R CA 1.298 57.310 56.100 -0.146 0.000 0.979 79 R CB -0.651 29.658 30.300 0.014 0.000 0.869 79 R HN 0.525 nan 8.270 nan 0.000 0.452 80 A N 0.986 123.761 122.820 -0.076 0.000 1.855 80 A HA -0.074 4.246 4.320 0.000 0.000 0.213 80 A C 2.133 179.691 177.584 -0.044 0.000 1.195 80 A CA 0.627 52.635 52.037 -0.047 0.000 0.610 80 A CB -0.541 18.451 19.000 -0.014 0.000 0.837 80 A HN 0.238 nan 8.150 nan 0.000 0.444 81 L N -0.217 120.986 121.223 -0.033 0.000 2.013 81 L HA -0.241 4.099 4.340 0.000 0.000 0.212 81 L C 2.486 179.342 176.870 -0.023 0.000 1.073 81 L CA 1.655 56.514 54.840 0.030 0.000 0.753 81 L CB -0.301 41.779 42.059 0.035 0.000 0.890 81 L HN 0.452 nan 8.230 nan 0.000 0.432 82 I N -0.637 119.828 120.570 -0.175 0.000 2.163 82 I HA -0.330 3.840 4.170 0.000 0.000 0.240 82 I C 2.538 178.603 176.117 -0.085 0.000 1.081 82 I CA 1.532 62.728 61.300 -0.174 0.000 1.353 82 I CB -0.452 37.353 38.000 -0.325 0.000 1.054 82 I HN 0.383 nan 8.210 nan 0.000 0.407 83 E N 1.680 121.826 120.200 -0.090 0.000 2.065 83 E HA -0.342 4.008 4.350 0.000 0.000 0.201 83 E C 2.229 178.822 176.600 -0.010 0.000 1.016 83 E CA 1.931 58.303 56.400 -0.047 0.000 0.818 83 E CB -0.078 29.593 29.700 -0.047 0.000 0.749 83 E HN 0.317 nan 8.360 nan 0.000 0.453 84 K N -0.058 120.349 120.400 0.013 0.000 2.097 84 K HA -0.125 4.195 4.320 0.000 0.000 0.206 84 K C 2.194 178.868 176.600 0.124 0.000 1.049 84 K CA 0.964 57.281 56.287 0.050 0.000 0.933 84 K CB 0.040 32.566 32.500 0.044 0.000 0.717 84 K HN 0.147 nan 8.250 nan 0.000 0.442 85 L N -1.738 119.561 121.223 0.127 0.000 1.972 85 L HA 0.068 4.408 4.340 0.000 0.000 0.209 85 L C 1.646 178.541 176.870 0.042 0.000 1.125 85 L CA 1.290 56.189 54.840 0.100 0.000 0.784 85 L CB -0.142 41.936 42.059 0.032 0.000 0.902 85 L HN 0.497 nan 8.230 nan 0.000 0.444 86 G N -1.585 107.220 108.800 0.009 0.000 4.106 86 G HA2 0.023 3.983 3.960 0.000 0.000 0.220 86 G HA3 0.023 3.983 3.960 0.000 0.000 0.220 86 G C 0.177 175.072 174.900 -0.009 0.000 0.853 86 G CA -0.607 44.494 45.100 0.001 0.000 0.920 86 G HN 0.095 nan 8.290 nan 0.000 0.715 87 I N 1.404 121.963 120.570 -0.018 0.000 3.045 87 I HA 0.219 4.389 4.170 0.000 0.000 0.288 87 I C 0.651 176.759 176.117 -0.016 0.000 1.238 87 I CA 0.052 61.341 61.300 -0.018 0.000 1.396 87 I CB 0.236 38.221 38.000 -0.024 0.000 1.355 87 I HN 0.127 nan 8.210 nan 0.000 0.601 88 R N 2.942 123.443 120.500 0.001 0.000 1.449 88 R HA -0.076 4.264 4.340 0.000 0.000 0.409 88 R C -0.236 176.069 176.300 0.008 0.000 1.293 88 R CA 0.754 56.860 56.100 0.010 0.000 1.031 88 R CB -1.969 28.336 30.300 0.008 0.000 3.144 88 R HN 1.297 nan 8.270 nan 0.000 0.495 89 G N 0.000 108.807 108.800 0.012 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.106 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925