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 1m2b_1_A DATA FIRST_RESID 3 DATA SEQUENCE FKHVFVCVQD RPPGHPQGSC AQRGSREVFQ AFMEKIQTDP QLFMTTVITP DATA SEQUENCE TGSMNACMMG PVVVVYPDGV WYGQVKPEDV DEIVEKHLKG GEPVERLVIS DATA SEQUENCE K 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.796 175.800 -0.006 0.000 0.967 3 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 3 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 4 K N 4.266 124.139 120.400 -0.879 0.000 2.375 4 K HA 0.375 4.694 4.320 -0.002 0.000 0.249 4 K C -1.813 174.134 176.600 -1.089 0.000 0.942 4 K CA -1.013 54.800 56.287 -0.791 0.000 0.806 4 K CB 2.528 34.794 32.500 -0.390 0.000 1.227 4 K HN 0.811 nan 8.250 nan 0.000 0.430 5 H N 1.326 119.928 119.070 -0.779 0.000 2.708 5 H HA 0.330 4.885 4.556 -0.002 0.000 0.320 5 H C -1.246 173.806 175.328 -0.460 0.000 0.991 5 H CA -0.905 54.800 56.048 -0.571 0.000 1.243 5 H CB 1.060 30.694 29.762 -0.213 0.000 1.446 5 H HN 0.154 nan 8.280 nan 0.000 0.502 6 V N 6.685 126.392 119.914 -0.345 0.000 2.370 6 V HA 0.214 4.333 4.120 -0.002 0.000 0.279 6 V C -0.572 175.215 176.094 -0.512 0.000 1.029 6 V CA -0.387 61.662 62.300 -0.420 0.000 0.870 6 V CB 0.662 32.147 31.823 -0.563 0.000 0.984 6 V HN 0.579 nan 8.190 nan 0.000 0.451 7 F N 3.695 123.510 119.950 -0.225 0.000 2.426 7 F HA 0.613 5.139 4.527 -0.001 0.000 0.348 7 F C 0.029 175.724 175.800 -0.175 0.000 1.124 7 F CA -0.779 57.108 58.000 -0.187 0.000 1.008 7 F CB 1.901 40.764 39.000 -0.229 0.000 1.139 7 F HN 0.170 nan 8.300 nan 0.000 0.452 8 V N 3.061 123.001 119.914 0.044 0.000 2.378 8 V HA 0.183 4.302 4.120 -0.002 0.000 0.288 8 V C -0.235 175.862 176.094 0.005 0.000 1.016 8 V CA -1.104 61.227 62.300 0.051 0.000 0.840 8 V CB 1.561 33.488 31.823 0.174 0.000 0.994 8 V HN 0.954 nan 8.190 nan 0.000 0.431 9 C N 6.488 125.800 119.300 0.020 0.000 2.651 9 C HA 0.369 4.828 4.460 -0.002 0.000 0.410 9 C C 1.423 176.406 174.990 -0.011 0.000 1.372 9 C CA 0.378 59.396 59.018 0.001 0.000 1.707 9 C CB -0.401 27.357 27.740 0.030 0.000 2.501 9 C HN 0.934 nan 8.230 nan 0.000 0.598 10 V N 3.583 123.460 119.914 -0.063 0.000 3.176 10 V HA 0.267 4.386 4.120 -0.002 0.000 0.332 10 V C 0.438 176.506 176.094 -0.044 0.000 1.414 10 V CA -0.049 62.210 62.300 -0.068 0.000 1.133 10 V CB -0.875 30.844 31.823 -0.173 0.000 1.088 10 V HN 0.901 nan 8.190 nan 0.000 0.473 11 Q N 1.993 121.775 119.800 -0.030 0.000 2.286 11 Q HA 0.180 4.519 4.340 -0.002 0.000 0.290 11 Q C -0.426 175.563 176.000 -0.018 0.000 1.049 11 Q CA 1.025 56.812 55.803 -0.028 0.000 0.923 11 Q CB 0.501 29.227 28.738 -0.021 0.000 1.183 11 Q HN 0.704 nan 8.270 nan 0.000 0.383 12 D N 2.453 122.837 120.400 -0.027 0.000 2.299 12 D HA 0.544 5.182 4.640 -0.002 0.000 0.243 12 D C -0.907 175.365 176.300 -0.047 0.000 0.982 12 D CA -0.454 53.534 54.000 -0.020 0.000 0.924 12 D CB 0.906 41.701 40.800 -0.009 0.000 1.238 12 D HN 0.516 nan 8.370 nan 0.000 0.484 13 R N 1.611 122.088 120.500 -0.039 0.000 2.740 13 R HA 0.460 4.799 4.340 -0.002 0.000 0.273 13 R C -2.458 173.834 176.300 -0.012 0.000 0.998 13 R CA -1.642 54.414 56.100 -0.073 0.000 0.900 13 R CB 1.362 31.569 30.300 -0.155 0.000 1.223 13 R HN 0.311 nan 8.270 nan 0.000 0.466 14 P HA 0.115 nan 4.420 nan 0.000 0.270 14 P C -1.893 175.439 177.300 0.054 0.000 1.223 14 P CA -0.978 62.135 63.100 0.023 0.000 0.785 14 P CB 0.281 31.994 31.700 0.022 0.000 0.923 15 P HA -0.115 nan 4.420 nan 0.000 0.219 15 P C 1.377 178.714 177.300 0.060 0.000 1.146 15 P CA 1.598 64.727 63.100 0.049 0.000 0.808 15 P CB -0.290 31.430 31.700 0.033 0.000 0.779 16 G N -1.929 106.909 108.800 0.065 0.000 2.744 16 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.211 16 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.211 16 G C 0.266 175.215 174.900 0.080 0.000 1.143 16 G CA 0.035 45.171 45.100 0.059 0.000 0.788 16 G HN 0.329 nan 8.290 nan 0.000 0.534 17 H N 1.486 120.562 119.070 0.010 0.000 3.026 17 H HA 0.237 4.792 4.556 -0.003 0.000 0.289 17 H C -1.155 174.180 175.328 0.011 0.000 1.022 17 H CA -1.633 54.421 56.048 0.010 0.000 1.477 17 H CB 1.459 31.228 29.762 0.012 0.000 1.510 17 H HN -0.047 nan 8.280 nan 0.000 0.535 18 P HA -0.148 nan 4.420 nan 0.000 0.216 18 P C 0.731 177.922 177.300 -0.182 0.000 1.150 18 P CA 1.220 64.198 63.100 -0.204 0.000 0.837 18 P CB 0.350 31.930 31.700 -0.201 0.000 0.786 19 Q N -1.157 118.460 119.800 -0.305 0.000 2.444 19 Q HA 0.257 4.595 4.340 -0.002 0.000 0.206 19 Q C 1.273 177.317 176.000 0.073 0.000 0.948 19 Q CA 0.642 56.397 55.803 -0.080 0.000 0.946 19 Q CB -0.510 28.204 28.738 -0.040 0.000 1.027 19 Q HN 0.189 nan 8.270 nan 0.000 0.513 20 G N 0.653 109.530 108.800 0.128 0.000 2.575 20 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.267 20 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.267 20 G C -0.151 174.867 174.900 0.196 0.000 1.264 20 G CA 0.012 45.205 45.100 0.154 0.000 0.935 20 G HN 0.845 nan 8.290 nan 0.000 0.568 21 S N -3.167 112.599 115.700 0.110 0.000 2.587 21 S HA 0.509 4.978 4.470 -0.002 0.000 0.269 21 S C 0.703 175.341 174.600 0.065 0.000 1.154 21 S CA 0.377 58.625 58.200 0.079 0.000 0.824 21 S CB 1.208 64.432 63.200 0.039 0.000 1.118 21 S HN 1.544 nan 8.310 nan 0.000 0.462 22 C N 1.076 120.411 119.300 0.058 0.000 2.440 22 C HA 0.177 4.636 4.460 -0.002 0.000 0.278 22 C C 3.128 178.150 174.990 0.053 0.000 1.295 22 C CA 1.240 60.295 59.018 0.061 0.000 1.738 22 C CB -1.828 25.950 27.740 0.064 0.000 1.987 22 C HN 0.987 nan 8.230 nan 0.000 0.492 23 A N 0.356 123.199 122.820 0.040 0.000 1.902 23 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 23 A C 2.045 179.653 177.584 0.040 0.000 1.181 23 A CA 1.649 53.708 52.037 0.037 0.000 0.623 23 A CB -0.621 18.392 19.000 0.022 0.000 0.818 23 A HN 0.752 nan 8.150 nan 0.000 0.443 24 Q N -0.815 119.008 119.800 0.040 0.000 2.226 24 Q HA -0.082 4.257 4.340 -0.002 0.000 0.204 24 Q C 1.562 177.586 176.000 0.041 0.000 0.975 24 Q CA 1.163 56.989 55.803 0.039 0.000 0.866 24 Q CB -0.094 28.671 28.738 0.044 0.000 0.915 24 Q HN 0.584 nan 8.270 nan 0.000 0.440 25 R N -0.666 119.862 120.500 0.047 0.000 2.388 25 R HA 0.141 4.479 4.340 -0.002 0.000 0.247 25 R C 0.459 176.787 176.300 0.048 0.000 0.931 25 R CA 0.456 56.584 56.100 0.047 0.000 1.082 25 R CB 0.701 31.033 30.300 0.054 0.000 1.135 25 R HN 0.319 nan 8.270 nan 0.000 0.525 26 G N 0.833 109.661 108.800 0.048 0.000 2.131 26 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.223 26 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.223 26 G C 0.821 175.761 174.900 0.067 0.000 0.990 26 G CA 0.491 45.621 45.100 0.050 0.000 0.671 26 G HN 0.424 nan 8.290 nan 0.000 0.521 27 S N -0.395 115.352 115.700 0.077 0.000 2.453 27 S HA 0.053 4.522 4.470 -0.002 0.000 0.231 27 S C 2.077 176.761 174.600 0.139 0.000 1.005 27 S CA 1.120 59.384 58.200 0.107 0.000 0.949 27 S CB -0.180 63.077 63.200 0.095 0.000 0.774 27 S HN 0.610 nan 8.310 nan 0.000 0.510 28 R N 0.974 121.543 120.500 0.115 0.000 2.115 28 R HA 0.009 4.348 4.340 -0.002 0.000 0.230 28 R C 2.035 178.443 176.300 0.180 0.000 1.111 28 R CA 1.527 57.722 56.100 0.159 0.000 0.976 28 R CB -0.266 30.099 30.300 0.110 0.000 0.870 28 R HN 0.462 nan 8.270 nan 0.000 0.445 29 E N 0.177 120.444 120.200 0.113 0.000 2.152 29 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 29 E C 1.987 178.629 176.600 0.071 0.000 0.983 29 E CA 0.700 57.145 56.400 0.074 0.000 0.818 29 E CB -0.089 29.635 29.700 0.040 0.000 0.758 29 E HN 0.025 nan 8.360 nan 0.000 0.467 30 V N 0.768 120.746 119.914 0.107 0.000 2.261 30 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 30 V C 1.975 178.222 176.094 0.256 0.000 1.047 30 V CA 1.853 64.228 62.300 0.124 0.000 1.015 30 V CB -0.530 31.396 31.823 0.172 0.000 0.642 30 V HN 0.249 nan 8.190 nan 0.000 0.446 31 F N 1.045 121.090 119.950 0.160 0.000 2.095 31 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 31 F C 2.670 178.554 175.800 0.140 0.000 1.104 31 F CA 2.379 60.484 58.000 0.176 0.000 1.232 31 F CB -0.633 38.426 39.000 0.098 0.000 0.987 31 F HN 0.221 nan 8.300 nan 0.000 0.475 32 Q N 0.350 120.147 119.800 -0.005 0.000 2.096 32 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 32 Q C 2.219 178.140 176.000 -0.131 0.000 0.982 32 Q CA 1.925 57.653 55.803 -0.124 0.000 0.850 32 Q CB -0.492 28.242 28.738 -0.007 0.000 0.901 32 Q HN 0.490 nan 8.270 nan 0.000 0.422 33 A N 0.032 122.799 122.820 -0.087 0.000 1.898 33 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 33 A C 1.792 179.279 177.584 -0.162 0.000 1.181 33 A CA 1.164 53.115 52.037 -0.143 0.000 0.620 33 A CB -0.912 17.972 19.000 -0.194 0.000 0.819 33 A HN 0.517 nan 8.150 nan 0.000 0.442 34 F N -0.568 119.299 119.950 -0.138 0.000 2.134 34 F HA -0.204 4.321 4.527 -0.002 0.000 0.299 34 F C 2.676 178.363 175.800 -0.189 0.000 1.097 34 F CA 1.360 59.277 58.000 -0.140 0.000 1.264 34 F CB -0.208 38.726 39.000 -0.110 0.000 1.001 34 F HN 0.099 nan 8.300 nan 0.000 0.479 35 M N -0.008 119.510 119.600 -0.136 0.000 2.086 35 M HA -0.208 4.271 4.480 -0.002 0.000 0.261 35 M C 2.030 178.262 176.300 -0.113 0.000 1.067 35 M CA 1.712 56.886 55.300 -0.210 0.000 1.116 35 M CB -1.290 31.052 32.600 -0.430 0.000 1.348 35 M HN 0.243 nan 8.290 nan 0.000 0.407 36 E N -0.084 120.049 120.200 -0.111 0.000 2.110 36 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 36 E C 2.119 178.681 176.600 -0.064 0.000 0.988 36 E CA 0.788 57.138 56.400 -0.084 0.000 0.804 36 E CB -0.046 29.604 29.700 -0.084 0.000 0.745 36 E HN 0.391 nan 8.360 nan 0.000 0.458 37 K N 0.908 121.273 120.400 -0.057 0.000 1.985 37 K HA -0.098 4.221 4.320 -0.002 0.000 0.210 37 K C 2.156 178.755 176.600 -0.001 0.000 1.047 37 K CA 0.834 57.099 56.287 -0.038 0.000 0.932 37 K CB -0.458 32.015 32.500 -0.045 0.000 0.716 37 K HN 0.169 nan 8.250 nan 0.000 0.439 38 I N 0.609 121.199 120.570 0.035 0.000 2.399 38 I HA -0.222 3.947 4.170 -0.002 0.000 0.254 38 I C 0.791 176.972 176.117 0.106 0.000 1.146 38 I CA 1.165 62.515 61.300 0.084 0.000 1.412 38 I CB -0.497 37.557 38.000 0.089 0.000 1.076 38 I HN 0.265 nan 8.210 nan 0.000 0.432 39 Q N 0.240 120.048 119.800 0.014 0.000 2.786 39 Q HA 0.170 4.508 4.340 -0.002 0.000 0.240 39 Q C 0.335 176.264 176.000 -0.117 0.000 0.928 39 Q CA -0.114 55.635 55.803 -0.091 0.000 0.721 39 Q CB 0.812 29.410 28.738 -0.232 0.000 1.318 39 Q HN 0.298 nan 8.270 nan 0.000 0.474 40 T N -1.296 113.201 114.554 -0.094 0.000 3.016 40 T HA 0.233 4.581 4.350 -0.002 0.000 0.271 40 T C -0.009 174.661 174.700 -0.050 0.000 0.968 40 T CA -0.155 61.899 62.100 -0.075 0.000 0.891 40 T CB 0.339 69.172 68.868 -0.059 0.000 1.149 40 T HN 0.340 nan 8.240 nan 0.000 0.524 41 D N 1.937 122.322 120.400 -0.024 0.000 2.454 41 D HA 0.385 5.023 4.640 -0.002 0.000 0.247 41 D C -2.106 174.224 176.300 0.051 0.000 1.129 41 D CA -2.197 51.809 54.000 0.009 0.000 0.877 41 D CB 2.416 43.228 40.800 0.020 0.000 1.082 41 D HN -0.091 nan 8.370 nan 0.000 0.537 42 P HA -0.179 nan 4.420 nan 0.000 0.214 42 P C 1.400 178.779 177.300 0.132 0.000 1.163 42 P CA 1.210 64.368 63.100 0.096 0.000 0.889 42 P CB 0.351 32.085 31.700 0.057 0.000 0.790 43 Q N -0.602 119.245 119.800 0.078 0.000 2.096 43 Q HA -0.177 4.161 4.340 -0.002 0.000 0.204 43 Q C 2.142 178.181 176.000 0.065 0.000 0.982 43 Q CA 1.358 57.199 55.803 0.063 0.000 0.850 43 Q CB -0.635 28.127 28.738 0.041 0.000 0.901 43 Q HN 0.189 nan 8.270 nan 0.000 0.422 44 L N -0.254 121.012 121.223 0.072 0.000 2.017 44 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 44 L C 2.383 179.304 176.870 0.085 0.000 1.073 44 L CA 1.179 56.056 54.840 0.062 0.000 0.745 44 L CB -0.503 41.596 42.059 0.065 0.000 0.894 44 L HN 0.341 nan 8.230 nan 0.000 0.432 45 F N 0.218 120.158 119.950 -0.017 0.000 2.161 45 F HA -0.290 4.236 4.527 -0.002 0.000 0.300 45 F C 2.294 178.089 175.800 -0.007 0.000 1.089 45 F CA 1.621 59.610 58.000 -0.017 0.000 1.282 45 F CB -0.122 38.869 39.000 -0.015 0.000 1.010 45 F HN 0.027 nan 8.300 nan 0.000 0.485 46 M N -0.796 118.750 119.600 -0.089 0.000 2.619 46 M HA 0.017 4.495 4.480 -0.002 0.000 0.251 46 M C 1.603 177.833 176.300 -0.117 0.000 1.106 46 M CA 1.154 56.343 55.300 -0.185 0.000 1.086 46 M CB -0.350 32.236 32.600 -0.024 0.000 1.465 46 M HN 0.176 nan 8.290 nan 0.000 0.506 47 T N -1.118 113.394 114.554 -0.070 0.000 3.144 47 T HA 0.245 4.594 4.350 -0.002 0.000 0.290 47 T C -0.323 174.344 174.700 -0.055 0.000 0.966 47 T CA -0.015 62.083 62.100 -0.003 0.000 0.907 47 T CB 0.079 68.952 68.868 0.009 0.000 1.152 47 T HN 0.178 nan 8.240 nan 0.000 0.532 48 T N 1.266 115.746 114.554 -0.123 0.000 2.886 48 T HA 0.678 5.027 4.350 -0.002 0.000 0.292 48 T C -1.077 173.497 174.700 -0.211 0.000 1.012 48 T CA -0.513 61.449 62.100 -0.229 0.000 0.982 48 T CB 2.109 70.880 68.868 -0.162 0.000 1.018 48 T HN -0.023 nan 8.240 nan 0.000 0.451 49 V N 4.082 123.805 119.914 -0.318 0.000 2.555 49 V HA 0.552 4.671 4.120 -0.002 0.000 0.302 49 V C -0.667 175.268 176.094 -0.264 0.000 1.038 49 V CA -0.942 61.183 62.300 -0.291 0.000 0.887 49 V CB 1.692 33.241 31.823 -0.456 0.000 0.991 49 V HN 0.730 nan 8.190 nan 0.000 0.434 50 I N 3.366 123.849 120.570 -0.145 0.000 2.389 50 I HA 0.497 4.666 4.170 -0.002 0.000 0.288 50 I C -0.026 176.137 176.117 0.077 0.000 0.999 50 I CA -0.141 61.103 61.300 -0.094 0.000 1.129 50 I CB 1.499 39.458 38.000 -0.068 0.000 1.288 50 I HN 0.527 nan 8.210 nan 0.000 0.444 51 T N 7.767 122.322 114.554 0.001 0.000 2.812 51 T HA 0.457 4.805 4.350 -0.002 0.000 0.282 51 T C -2.603 172.106 174.700 0.016 0.000 0.990 51 T CA -1.304 60.825 62.100 0.047 0.000 0.960 51 T CB 2.335 71.174 68.868 -0.047 0.000 0.948 51 T HN 0.363 nan 8.240 nan 0.000 0.438 52 P HA 0.375 nan 4.420 nan 0.000 0.284 52 P C -0.539 176.674 177.300 -0.146 0.000 1.253 52 P CA -0.315 62.519 63.100 -0.443 0.000 0.800 52 P CB 0.966 32.105 31.700 -0.935 0.000 0.961 53 T N -0.984 113.509 114.554 -0.102 0.000 2.901 53 T HA 0.697 5.046 4.350 -0.002 0.000 0.293 53 T C 0.415 175.084 174.700 -0.052 0.000 1.084 53 T CA -0.777 61.303 62.100 -0.033 0.000 1.008 53 T CB 1.265 70.139 68.868 0.010 0.000 1.170 53 T HN 0.383 nan 8.240 nan 0.000 0.509 54 G N 0.294 109.072 108.800 -0.036 0.000 2.653 54 G HA2 0.418 4.376 3.960 -0.002 0.000 0.265 54 G HA3 0.418 4.376 3.960 -0.002 0.000 0.265 54 G C 0.140 175.032 174.900 -0.014 0.000 1.237 54 G CA -0.507 44.576 45.100 -0.029 0.000 0.946 54 G HN 0.979 nan 8.290 nan 0.000 0.522 55 S N -1.085 114.613 115.700 -0.003 0.000 2.552 55 S HA 0.051 4.520 4.470 -0.002 0.000 0.289 55 S C 1.157 175.784 174.600 0.045 0.000 1.304 55 S CA 0.026 58.242 58.200 0.026 0.000 1.063 55 S CB 0.023 63.239 63.200 0.027 0.000 0.848 55 S HN 0.374 nan 8.310 nan 0.000 0.499 56 M N 3.679 123.331 119.600 0.087 0.000 2.560 56 M HA 0.233 4.711 4.480 -0.002 0.000 0.297 56 M C 0.182 176.623 176.300 0.235 0.000 1.201 56 M CA 0.073 55.471 55.300 0.162 0.000 0.973 56 M CB -0.653 32.038 32.600 0.152 0.000 1.401 56 M HN 0.842 nan 8.290 nan 0.000 0.497 57 N N 0.377 119.167 118.700 0.149 0.000 2.776 57 N HA -0.172 4.566 4.740 -0.002 0.000 0.249 57 N C -0.055 175.513 175.510 0.097 0.000 1.111 57 N CA 0.453 53.565 53.050 0.104 0.000 0.711 57 N CB -0.946 37.586 38.487 0.074 0.000 1.065 57 N HN 0.516 nan 8.380 nan 0.000 0.556 58 A N -0.861 122.040 122.820 0.136 0.000 2.812 58 A HA 0.438 4.757 4.320 -0.002 0.000 0.294 58 A C 1.392 179.042 177.584 0.110 0.000 1.014 58 A CA -0.410 51.694 52.037 0.111 0.000 1.024 58 A CB -0.196 18.895 19.000 0.152 0.000 1.162 58 A HN 0.501 nan 8.150 nan 0.000 0.511 59 C N -0.511 118.849 119.300 0.099 0.000 2.425 59 C HA -0.147 4.312 4.460 -0.002 0.000 0.277 59 C C 2.537 177.578 174.990 0.084 0.000 1.280 59 C CA 0.934 60.013 59.018 0.101 0.000 1.744 59 C CB -0.861 26.951 27.740 0.120 0.000 1.989 59 C HN 0.703 nan 8.230 nan 0.000 0.491 60 M N -0.205 119.434 119.600 0.065 0.000 2.619 60 M HA 0.060 4.539 4.480 -0.002 0.000 0.251 60 M C 1.343 177.676 176.300 0.055 0.000 1.106 60 M CA 1.192 56.522 55.300 0.050 0.000 1.086 60 M CB -0.546 32.072 32.600 0.029 0.000 1.465 60 M HN 0.463 nan 8.290 nan 0.000 0.506 61 M N -0.380 119.262 119.600 0.071 0.000 2.475 61 M HA 0.205 4.684 4.480 -0.002 0.000 0.283 61 M C 0.946 177.307 176.300 0.101 0.000 1.165 61 M CA -0.335 55.013 55.300 0.080 0.000 0.976 61 M CB 0.239 32.889 32.600 0.083 0.000 1.428 61 M HN 0.077 nan 8.290 nan 0.000 0.495 62 G N 1.534 110.393 108.800 0.098 0.000 2.634 62 G HA2 0.338 4.296 3.960 -0.002 0.000 0.255 62 G HA3 0.338 4.296 3.960 -0.002 0.000 0.255 62 G C -2.826 172.128 174.900 0.091 0.000 1.205 62 G CA -1.005 44.157 45.100 0.103 0.000 0.884 62 G HN 0.050 nan 8.290 nan 0.000 0.549 63 P HA 0.174 nan 4.420 nan 0.000 0.267 63 P C -0.321 177.061 177.300 0.137 0.000 1.205 63 P CA -0.228 62.937 63.100 0.108 0.000 0.765 63 P CB 1.051 32.816 31.700 0.107 0.000 0.828 64 V N 5.271 125.267 119.914 0.137 0.000 2.407 64 V HA 0.282 4.401 4.120 -0.002 0.000 0.278 64 V C 0.270 176.433 176.094 0.115 0.000 1.037 64 V CA -0.232 62.162 62.300 0.157 0.000 0.900 64 V CB 1.568 33.495 31.823 0.174 0.000 0.983 64 V HN 0.229 nan 8.190 nan 0.000 0.459 65 V N 5.589 125.584 119.914 0.136 0.000 2.577 65 V HA 0.542 4.660 4.120 -0.002 0.000 0.303 65 V C -0.461 175.610 176.094 -0.039 0.000 1.042 65 V CA -0.566 61.787 62.300 0.087 0.000 0.872 65 V CB 2.154 34.105 31.823 0.214 0.000 0.998 65 V HN 0.596 nan 8.190 nan 0.000 0.423 66 V N 4.956 124.721 119.914 -0.249 0.000 2.540 66 V HA 0.579 4.698 4.120 -0.002 0.000 0.302 66 V C -0.391 175.468 176.094 -0.391 0.000 1.035 66 V CA -0.724 61.230 62.300 -0.576 0.000 0.873 66 V CB 2.119 33.246 31.823 -1.160 0.000 0.992 66 V HN 0.590 nan 8.190 nan 0.000 0.428 67 V N 5.022 124.669 119.914 -0.444 0.000 2.384 67 V HA 0.520 4.638 4.120 -0.002 0.000 0.287 67 V C -0.946 174.921 176.094 -0.378 0.000 1.020 67 V CA -0.604 61.512 62.300 -0.306 0.000 0.850 67 V CB 1.169 32.865 31.823 -0.210 0.000 0.987 67 V HN 0.760 nan 8.190 nan 0.000 0.436 68 Y N 5.414 125.712 120.300 -0.003 0.000 2.549 68 Y HA 0.453 5.001 4.550 -0.002 0.000 0.339 68 Y C -1.479 174.441 175.900 0.034 0.000 1.053 68 Y CA -2.171 55.961 58.100 0.055 0.000 1.105 68 Y CB 2.787 41.325 38.460 0.132 0.000 1.258 68 Y HN 0.393 nan 8.280 nan 0.000 0.478 69 P HA -0.015 nan 4.420 nan 0.000 0.245 69 P C -0.112 177.371 177.300 0.304 0.000 1.212 69 P CA 0.809 64.121 63.100 0.354 0.000 0.774 69 P CB 0.324 32.170 31.700 0.243 0.000 0.999 70 D N 1.256 121.768 120.400 0.187 0.000 2.158 70 D HA -0.087 4.552 4.640 -0.002 0.000 0.197 70 D C 1.707 178.076 176.300 0.115 0.000 0.995 70 D CA 2.024 56.106 54.000 0.136 0.000 0.846 70 D CB -0.968 39.921 40.800 0.149 0.000 0.941 70 D HN 0.265 nan 8.370 nan 0.000 0.456 71 G N -0.719 108.095 108.800 0.023 0.000 2.160 71 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.244 71 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.244 71 G C 0.006 174.901 174.900 -0.007 0.000 1.022 71 G CA 0.163 45.262 45.100 -0.001 0.000 0.741 71 G HN 0.337 nan 8.290 nan 0.000 0.508 72 V N 0.385 120.212 119.914 -0.145 0.000 2.406 72 V HA 0.568 4.686 4.120 -0.002 0.000 0.272 72 V C 0.121 176.051 176.094 -0.273 0.000 1.043 72 V CA -0.561 61.643 62.300 -0.159 0.000 0.915 72 V CB 0.588 32.285 31.823 -0.211 0.000 0.988 72 V HN 0.303 nan 8.190 nan 0.000 0.466 73 W N 4.831 125.927 121.300 -0.340 0.000 2.349 73 W HA 0.584 5.243 4.660 -0.002 0.000 0.309 73 W C -0.291 176.079 176.519 -0.249 0.000 1.083 73 W CA -0.797 56.405 57.345 -0.237 0.000 1.224 73 W CB 0.424 29.811 29.460 -0.122 0.000 1.256 73 W HN 0.466 nan 8.180 nan 0.000 0.461 74 Y N 1.650 122.057 120.300 0.179 0.000 2.420 74 Y HA 0.732 5.281 4.550 -0.002 0.000 0.334 74 Y C 0.944 176.937 175.900 0.155 0.000 1.094 74 Y CA -0.929 57.261 58.100 0.149 0.000 1.126 74 Y CB 1.818 40.354 38.460 0.126 0.000 1.217 74 Y HN 0.482 nan 8.280 nan 0.000 0.462 75 G N -0.102 108.882 108.800 0.306 0.000 2.569 75 G HA2 0.438 4.397 3.960 -0.002 0.000 0.300 75 G HA3 0.438 4.397 3.960 -0.002 0.000 0.300 75 G C -1.051 173.945 174.900 0.159 0.000 1.269 75 G CA -0.968 44.257 45.100 0.208 0.000 0.959 75 G HN 0.758 nan 8.290 nan 0.000 0.478 76 Q N -1.886 117.987 119.800 0.121 0.000 2.481 76 Q HA -0.176 4.162 4.340 -0.002 0.000 0.272 76 Q C 0.160 176.203 176.000 0.071 0.000 1.157 76 Q CA 0.246 56.100 55.803 0.086 0.000 0.935 76 Q CB -1.842 26.938 28.738 0.070 0.000 1.338 76 Q HN 0.343 nan 8.270 nan 0.000 0.494 77 V N 1.149 121.114 119.914 0.086 0.000 2.572 77 V HA 0.076 4.195 4.120 -0.002 0.000 0.291 77 V C 0.769 176.882 176.094 0.031 0.000 1.039 77 V CA 0.497 62.828 62.300 0.051 0.000 1.055 77 V CB 1.041 32.912 31.823 0.080 0.000 0.969 77 V HN 0.130 nan 8.190 nan 0.000 0.482 78 K N 5.566 125.963 120.400 -0.006 0.000 2.118 78 K HA 0.383 4.702 4.320 -0.002 0.000 0.254 78 K C -1.819 174.750 176.600 -0.052 0.000 0.961 78 K CA -1.732 54.545 56.287 -0.015 0.000 0.876 78 K CB 1.278 33.767 32.500 -0.019 0.000 1.077 78 K HN 0.234 nan 8.250 nan 0.000 0.440 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 0.206 177.433 177.300 -0.121 0.000 1.150 79 P CA 1.387 64.435 63.100 -0.086 0.000 0.843 79 P CB 0.254 31.923 31.700 -0.051 0.000 0.787 80 E N -0.830 119.318 120.200 -0.087 0.000 2.333 80 E HA -0.137 4.212 4.350 -0.002 0.000 0.198 80 E C 1.327 177.862 176.600 -0.109 0.000 1.007 80 E CA 0.894 57.242 56.400 -0.087 0.000 0.845 80 E CB -0.775 28.891 29.700 -0.057 0.000 0.766 80 E HN 0.356 nan 8.360 nan 0.000 0.507 81 D N -0.655 119.669 120.400 -0.127 0.000 2.348 81 D HA -0.001 4.637 4.640 -0.002 0.000 0.211 81 D C 1.661 177.826 176.300 -0.225 0.000 0.998 81 D CA 0.205 54.118 54.000 -0.145 0.000 0.873 81 D CB 0.345 41.069 40.800 -0.127 0.000 0.925 81 D HN 0.055 nan 8.370 nan 0.000 0.524 82 V N 1.747 121.466 119.914 -0.325 0.000 2.332 82 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 82 V C 1.919 177.782 176.094 -0.385 0.000 1.055 82 V CA 1.658 63.607 62.300 -0.586 0.000 1.038 82 V CB -0.324 30.993 31.823 -0.843 0.000 0.651 82 V HN 0.077 nan 8.190 nan 0.000 0.450 83 D N -0.312 119.940 120.400 -0.246 0.000 2.123 83 D HA -0.215 4.424 4.640 -0.002 0.000 0.196 83 D C 2.164 178.403 176.300 -0.101 0.000 0.992 83 D CA 1.611 55.522 54.000 -0.150 0.000 0.833 83 D CB -0.169 40.567 40.800 -0.106 0.000 0.954 83 D HN 0.607 nan 8.370 nan 0.000 0.455 84 E N 0.184 120.323 120.200 -0.100 0.000 2.077 84 E HA -0.129 4.219 4.350 -0.002 0.000 0.193 84 E C 2.320 178.901 176.600 -0.032 0.000 0.989 84 E CA 0.505 56.870 56.400 -0.057 0.000 0.800 84 E CB -0.036 29.629 29.700 -0.058 0.000 0.746 84 E HN 0.237 nan 8.360 nan 0.000 0.452 85 I N 0.342 120.868 120.570 -0.073 0.000 2.179 85 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 85 I C 2.371 178.542 176.117 0.091 0.000 1.088 85 I CA 0.704 62.006 61.300 0.002 0.000 1.357 85 I CB -0.188 37.774 38.000 -0.062 0.000 1.051 85 I HN 0.064 nan 8.210 nan 0.000 0.409 86 V N 0.446 120.381 119.914 0.036 0.000 2.295 86 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 86 V C 2.537 178.660 176.094 0.047 0.000 1.049 86 V CA 1.780 64.114 62.300 0.056 0.000 1.024 86 V CB -0.552 31.275 31.823 0.007 0.000 0.648 86 V HN 0.377 nan 8.190 nan 0.000 0.447 87 E N -0.063 120.153 120.200 0.025 0.000 2.046 87 E HA -0.108 4.241 4.350 -0.002 0.000 0.190 87 E C 2.330 178.963 176.600 0.054 0.000 0.982 87 E CA 0.943 57.360 56.400 0.028 0.000 0.800 87 E CB -0.228 29.476 29.700 0.007 0.000 0.756 87 E HN 0.414 nan 8.360 nan 0.000 0.449 88 K N -0.465 119.977 120.400 0.070 0.000 2.076 88 K HA -0.049 4.269 4.320 -0.002 0.000 0.204 88 K C 2.208 178.900 176.600 0.153 0.000 1.051 88 K CA 1.044 57.383 56.287 0.087 0.000 0.949 88 K CB -0.393 32.149 32.500 0.071 0.000 0.726 88 K HN 0.380 nan 8.250 nan 0.000 0.443 89 H N -0.068 119.041 119.070 0.066 0.000 2.334 89 H HA 0.181 4.735 4.556 -0.003 0.000 0.315 89 H C 2.133 177.500 175.328 0.065 0.000 1.056 89 H CA 0.413 56.514 56.048 0.089 0.000 1.418 89 H CB 0.319 30.179 29.762 0.163 0.000 1.464 89 H HN -0.106 nan 8.280 nan 0.000 0.587 90 L N 0.610 121.887 121.223 0.090 0.000 2.083 90 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 90 L C 2.252 179.134 176.870 0.019 0.000 1.083 90 L CA 1.367 56.184 54.840 -0.039 0.000 0.752 90 L CB -0.192 41.837 42.059 -0.050 0.000 0.899 90 L HN 0.281 nan 8.230 nan 0.000 0.433 91 K N -0.446 119.984 120.400 0.051 0.000 2.168 91 K HA 0.080 4.399 4.320 -0.002 0.000 0.201 91 K C 1.972 178.608 176.600 0.059 0.000 1.049 91 K CA 0.824 57.138 56.287 0.044 0.000 0.974 91 K CB -0.082 32.440 32.500 0.036 0.000 0.792 91 K HN 0.257 nan 8.250 nan 0.000 0.463 92 G N -0.216 108.630 108.800 0.078 0.000 2.939 92 G HA2 0.133 4.091 3.960 -0.002 0.000 0.210 92 G HA3 0.133 4.091 3.960 -0.002 0.000 0.210 92 G C 0.850 175.799 174.900 0.082 0.000 1.160 92 G CA 0.379 45.520 45.100 0.069 0.000 0.770 92 G HN 0.379 nan 8.290 nan 0.000 0.543 93 G N -0.253 108.624 108.800 0.129 0.000 2.155 93 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 93 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 93 G C 0.031 174.979 174.900 0.080 0.000 0.983 93 G CA 0.497 45.681 45.100 0.140 0.000 0.676 93 G HN 0.581 nan 8.290 nan 0.000 0.528 94 E N 0.858 121.089 120.200 0.052 0.000 2.141 94 E HA 0.439 4.787 4.350 -0.002 0.000 0.259 94 E C -2.501 174.026 176.600 -0.122 0.000 0.883 94 E CA -2.394 53.987 56.400 -0.031 0.000 0.744 94 E CB 1.706 31.412 29.700 0.009 0.000 1.150 94 E HN 0.129 nan 8.360 nan 0.000 0.420 95 P HA -0.071 nan 4.420 nan 0.000 0.266 95 P C -0.611 176.696 177.300 0.013 0.000 1.195 95 P CA -0.156 62.740 63.100 -0.340 0.000 0.768 95 P CB 0.577 32.058 31.700 -0.366 0.000 0.838 96 V N 3.773 123.803 119.914 0.193 0.000 2.359 96 V HA -0.043 4.076 4.120 -0.002 0.000 0.248 96 V C 1.826 178.045 176.094 0.209 0.000 1.091 96 V CA 0.619 63.019 62.300 0.167 0.000 1.103 96 V CB -0.822 31.057 31.823 0.093 0.000 1.176 96 V HN 0.703 nan 8.190 nan 0.000 0.488 97 E N 5.202 125.466 120.200 0.106 0.000 2.085 97 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 97 E C 2.261 178.920 176.600 0.097 0.000 0.994 97 E CA 1.767 58.216 56.400 0.082 0.000 0.801 97 E CB 0.069 29.793 29.700 0.041 0.000 0.743 97 E HN 0.804 nan 8.360 nan 0.000 0.453 98 R N 0.244 120.795 120.500 0.085 0.000 2.241 98 R HA -0.108 4.231 4.340 -0.002 0.000 0.224 98 R C 1.754 178.116 176.300 0.104 0.000 1.101 98 R CA 1.258 57.402 56.100 0.073 0.000 0.995 98 R CB -0.245 30.083 30.300 0.047 0.000 0.870 98 R HN 0.266 nan 8.270 nan 0.000 0.463 99 L N 1.089 122.414 121.223 0.171 0.000 2.664 99 L HA 0.256 4.595 4.340 -0.002 0.000 0.233 99 L C 0.038 177.116 176.870 0.346 0.000 1.113 99 L CA -0.484 54.497 54.840 0.234 0.000 0.896 99 L CB 1.060 43.228 42.059 0.182 0.000 1.163 99 L HN -0.069 nan 8.230 nan 0.000 0.497 100 V N 2.237 122.309 119.914 0.264 0.000 2.572 100 V HA -0.036 4.083 4.120 -0.002 0.000 0.291 100 V C 1.330 177.478 176.094 0.090 0.000 1.039 100 V CA 0.424 62.795 62.300 0.119 0.000 1.055 100 V CB 1.314 33.147 31.823 0.016 0.000 0.969 100 V HN 0.270 nan 8.190 nan 0.000 0.482 101 I N 1.171 121.793 120.570 0.086 0.000 4.139 101 I HA 0.434 4.603 4.170 -0.002 0.000 0.320 101 I C 0.715 176.827 176.117 -0.009 0.000 1.290 101 I CA 0.314 61.648 61.300 0.056 0.000 1.253 101 I CB 0.811 38.864 38.000 0.088 0.000 1.122 101 I HN 0.542 nan 8.210 nan 0.000 0.421 102 S N 0.342 116.041 115.700 -0.002 0.000 2.547 102 S HA 0.541 5.010 4.470 -0.002 0.000 0.270 102 S C -1.135 173.461 174.600 -0.007 0.000 1.150 102 S CA -0.738 57.413 58.200 -0.082 0.000 0.850 102 S CB 1.917 64.924 63.200 -0.322 0.000 1.118 102 S HN 0.260 nan 8.310 nan 0.000 0.461 103 K N 0.000 120.387 120.400 -0.022 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 103 K CA 0.000 56.299 56.287 0.020 0.000 0.838 103 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543