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 1zvv_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDIFLEKDGK KVNAKXIMGL DATA SEQUENCE MSLAISTGTE ITLIAQGEDE QEALEKLAAY VQEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 V N 3.407 123.315 119.914 -0.010 0.000 2.149 2 V HA 0.109 4.229 4.120 0.000 0.000 0.245 2 V C 0.934 177.023 176.094 -0.008 0.000 1.349 2 V CA 0.169 62.462 62.300 -0.012 0.000 1.289 2 V CB -0.101 31.710 31.823 -0.019 0.000 1.401 2 V HN 0.970 nan 8.190 nan 0.000 0.501 3 Q N 2.480 122.277 119.800 -0.005 0.000 3.026 3 Q HA 0.252 4.592 4.340 0.000 0.000 0.195 3 Q C 0.057 176.059 176.000 0.004 0.000 1.160 3 Q CA 0.460 56.264 55.803 0.001 0.000 1.225 3 Q CB 0.516 29.250 28.738 -0.008 0.000 1.328 3 Q HN 0.782 nan 8.270 nan 0.000 0.696 4 Q N -0.560 119.245 119.800 0.009 0.000 2.939 4 Q HA 0.175 4.515 4.340 0.000 0.000 0.274 4 Q C -2.096 173.912 176.000 0.013 0.000 0.941 4 Q CA -0.605 55.204 55.803 0.010 0.000 0.824 4 Q CB 0.930 29.676 28.738 0.013 0.000 1.779 4 Q HN 0.343 nan 8.270 nan 0.000 0.470 5 K N 2.027 122.432 120.400 0.009 0.000 2.426 5 K HA 0.694 5.014 4.320 0.000 0.000 0.254 5 K C -1.340 175.263 176.600 0.006 0.000 0.936 5 K CA -0.241 56.050 56.287 0.006 0.000 0.801 5 K CB 1.675 34.176 32.500 0.001 0.000 1.139 5 K HN 0.494 nan 8.250 nan 0.000 0.424 6 V N 0.358 120.275 119.914 0.004 0.000 3.181 6 V HA 0.409 4.529 4.120 0.000 0.000 0.307 6 V C -0.151 175.937 176.094 -0.011 0.000 1.310 6 V CA -1.191 61.109 62.300 0.001 0.000 1.067 6 V CB 1.573 33.403 31.823 0.012 0.000 1.081 6 V HN 0.697 nan 8.190 nan 0.000 0.453 7 E N 0.101 120.293 120.200 -0.013 0.000 2.405 7 E HA 0.531 4.881 4.350 0.000 0.000 0.253 7 E C -0.544 176.030 176.600 -0.043 0.000 1.257 7 E CA 0.089 56.474 56.400 -0.026 0.000 0.960 7 E CB 1.611 31.299 29.700 -0.021 0.000 1.077 7 E HN 0.757 nan 8.360 nan 0.000 0.512 8 V N 3.056 122.935 119.914 -0.058 0.000 3.028 8 V HA 0.246 4.366 4.120 0.000 0.000 0.418 8 V C 0.959 177.002 176.094 -0.086 0.000 1.433 8 V CA -0.103 62.143 62.300 -0.090 0.000 1.543 8 V CB -0.357 31.401 31.823 -0.109 0.000 1.329 8 V HN 0.782 nan 8.190 nan 0.000 0.646 9 R N 0.553 121.013 120.500 -0.066 0.000 2.316 9 R HA -0.095 4.245 4.340 0.000 0.000 0.257 9 R C 0.740 177.001 176.300 -0.066 0.000 1.198 9 R CA 1.049 57.116 56.100 -0.055 0.000 1.026 9 R CB -0.264 30.012 30.300 -0.040 0.000 0.872 9 R HN 0.572 nan 8.270 nan 0.000 0.482 10 L N 1.631 122.795 121.223 -0.098 0.000 2.640 10 L HA -0.135 4.205 4.340 0.000 0.000 0.280 10 L C 1.438 178.268 176.870 -0.067 0.000 1.229 10 L CA 0.525 55.305 54.840 -0.100 0.000 0.919 10 L CB 0.351 42.319 42.059 -0.152 0.000 1.168 10 L HN 0.152 nan 8.230 nan 0.000 0.496 11 K N 1.092 121.464 120.400 -0.047 0.000 2.442 11 K HA -0.116 4.204 4.320 0.000 0.000 0.198 11 K C 1.539 178.120 176.600 -0.031 0.000 1.042 11 K CA 1.089 57.357 56.287 -0.033 0.000 0.958 11 K CB 0.094 32.581 32.500 -0.021 0.000 0.766 11 K HN 0.660 nan 8.250 nan 0.000 0.474 12 T N -0.413 114.118 114.554 -0.038 0.000 3.105 12 T HA 0.184 4.535 4.350 0.000 0.000 0.253 12 T C 0.586 175.260 174.700 -0.043 0.000 1.047 12 T CA 0.469 62.551 62.100 -0.030 0.000 0.944 12 T CB -0.032 68.825 68.868 -0.018 0.000 1.016 12 T HN 0.446 nan 8.240 nan 0.000 0.544 13 G N 1.417 110.180 108.800 -0.061 0.000 2.726 13 G HA2 -0.226 3.734 3.960 0.000 0.000 0.261 13 G HA3 -0.226 3.734 3.960 0.000 0.000 0.261 13 G C -0.169 174.675 174.900 -0.094 0.000 1.352 13 G CA -0.185 44.870 45.100 -0.076 0.000 0.906 13 G HN 0.527 nan 8.290 nan 0.000 0.566 14 L N 1.644 122.798 121.223 -0.114 0.000 2.648 14 L HA 0.330 4.670 4.340 0.000 0.000 0.238 14 L C 1.096 177.922 176.870 -0.073 0.000 1.316 14 L CA 0.104 54.864 54.840 -0.133 0.000 1.241 14 L CB -0.364 41.552 42.059 -0.238 0.000 1.499 14 L HN 0.586 nan 8.230 nan 0.000 0.411 15 Q N -0.081 119.696 119.800 -0.038 0.000 3.252 15 Q HA 0.784 5.124 4.340 0.000 0.000 0.324 15 Q C 0.268 176.273 176.000 0.007 0.000 0.963 15 Q CA -0.395 55.400 55.803 -0.014 0.000 0.820 15 Q CB 1.874 30.602 28.738 -0.016 0.000 1.497 15 Q HN 0.345 nan 8.270 nan 0.000 0.484 16 A N 0.329 123.157 122.820 0.013 0.000 6.088 16 A HA -0.288 4.032 4.320 0.000 0.000 0.261 16 A C 0.670 178.278 177.584 0.041 0.000 2.138 16 A CA 1.373 53.423 52.037 0.022 0.000 0.708 16 A CB -1.099 17.912 19.000 0.018 0.000 1.068 16 A HN 0.810 nan 8.150 nan 0.000 0.364 17 R N 0.112 120.641 120.500 0.048 0.000 2.148 17 R HA -0.009 4.331 4.340 0.000 0.000 0.223 17 R C -0.896 175.469 176.300 0.107 0.000 1.088 17 R CA 1.399 57.538 56.100 0.065 0.000 0.985 17 R CB -0.861 29.472 30.300 0.055 0.000 0.880 17 R HN 0.585 nan 8.270 nan 0.000 0.451 18 P HA -0.045 nan 4.420 nan 0.000 0.217 18 P C 0.790 178.249 177.300 0.264 0.000 1.151 18 P CA 1.528 64.757 63.100 0.214 0.000 0.828 18 P CB 0.035 31.805 31.700 0.116 0.000 0.788 19 A N 0.312 123.223 122.820 0.151 0.000 1.865 19 A HA -0.164 4.156 4.320 0.000 0.000 0.217 19 A C 2.329 180.044 177.584 0.218 0.000 1.191 19 A CA 2.328 54.456 52.037 0.151 0.000 0.623 19 A CB -1.686 17.348 19.000 0.056 0.000 0.826 19 A HN 0.179 nan 8.150 nan 0.000 0.444 20 A N -0.605 122.303 122.820 0.147 0.000 1.865 20 A HA -0.137 4.183 4.320 0.000 0.000 0.217 20 A C 2.184 179.851 177.584 0.138 0.000 1.191 20 A CA 1.829 53.937 52.037 0.119 0.000 0.623 20 A CB -0.840 18.205 19.000 0.076 0.000 0.826 20 A HN 0.554 nan 8.150 nan 0.000 0.444 21 L N -1.822 119.492 121.223 0.152 0.000 2.081 21 L HA -0.188 4.152 4.340 0.000 0.000 0.212 21 L C 2.298 179.235 176.870 0.112 0.000 1.080 21 L CA 2.169 57.077 54.840 0.112 0.000 0.754 21 L CB -0.479 41.669 42.059 0.147 0.000 0.893 21 L HN 0.514 nan 8.230 nan 0.000 0.433 22 F N -0.726 119.330 119.950 0.175 0.000 2.046 22 F HA -0.267 4.260 4.527 0.000 0.000 0.297 22 F C 2.251 178.108 175.800 0.094 0.000 1.123 22 F CA 2.149 60.286 58.000 0.228 0.000 1.199 22 F CB -0.533 38.647 39.000 0.301 0.000 0.972 22 F HN -0.150 nan 8.300 nan 0.000 0.474 23 V N 0.419 120.487 119.914 0.257 0.000 2.453 23 V HA -0.355 3.765 4.120 0.000 0.000 0.252 23 V C 2.335 178.412 176.094 -0.029 0.000 1.068 23 V CA 2.262 64.629 62.300 0.113 0.000 1.070 23 V CB -1.007 30.900 31.823 0.140 0.000 0.664 23 V HN 0.500 nan 8.190 nan 0.000 0.461 24 Q N -0.440 119.337 119.800 -0.038 0.000 1.994 24 Q HA -0.190 4.150 4.340 0.000 0.000 0.198 24 Q C 2.451 178.360 176.000 -0.152 0.000 0.976 24 Q CA 1.343 57.098 55.803 -0.079 0.000 0.828 24 Q CB -0.087 28.613 28.738 -0.063 0.000 0.894 24 Q HN 0.514 nan 8.270 nan 0.000 0.432 25 E N 0.172 120.241 120.200 -0.218 0.000 2.187 25 E HA -0.230 4.120 4.350 0.000 0.000 0.199 25 E C 1.698 178.170 176.600 -0.215 0.000 1.004 25 E CA 1.244 57.480 56.400 -0.274 0.000 0.813 25 E CB -0.212 29.251 29.700 -0.396 0.000 0.736 25 E HN 0.458 nan 8.360 nan 0.000 0.468 26 A N 1.236 123.921 122.820 -0.225 0.000 1.968 26 A HA -0.111 4.209 4.320 0.000 0.000 0.217 26 A C 1.817 179.417 177.584 0.027 0.000 1.169 26 A CA 0.880 52.884 52.037 -0.055 0.000 0.638 26 A CB -0.320 18.575 19.000 -0.176 0.000 0.812 26 A HN 0.157 nan 8.150 nan 0.000 0.446 27 N N -0.075 118.580 118.700 -0.075 0.000 2.571 27 N HA -0.053 4.687 4.740 0.000 0.000 0.189 27 N C 1.041 176.464 175.510 -0.145 0.000 1.154 27 N CA 0.374 53.379 53.050 -0.074 0.000 0.907 27 N CB -0.104 38.339 38.487 -0.074 0.000 0.977 27 N HN 0.525 nan 8.380 nan 0.000 0.449 28 R N -0.357 119.959 120.500 -0.307 0.000 2.310 28 R HA 0.117 4.457 4.340 0.000 0.000 0.202 28 R C -0.293 175.619 176.300 -0.648 0.000 0.933 28 R CA 0.288 56.083 56.100 -0.508 0.000 1.054 28 R CB 0.119 30.000 30.300 -0.698 0.000 0.985 28 R HN -0.000 nan 8.270 nan 0.000 0.489 29 F N -1.133 118.778 119.950 -0.065 0.000 2.480 29 F HA 0.173 4.700 4.527 0.000 0.000 0.329 29 F C 1.644 177.424 175.800 -0.033 0.000 1.091 29 F CA -0.844 57.128 58.000 -0.046 0.000 0.972 29 F CB 1.730 40.702 39.000 -0.047 0.000 1.150 29 F HN -0.288 nan 8.300 nan 0.000 0.467 30 T N 0.054 114.707 114.554 0.166 0.000 2.985 30 T HA -0.009 4.341 4.350 0.000 0.000 0.266 30 T C 0.698 175.456 174.700 0.096 0.000 1.076 30 T CA 0.591 62.744 62.100 0.090 0.000 1.135 30 T CB -0.207 68.699 68.868 0.064 0.000 0.890 30 T HN 0.421 nan 8.240 nan 0.000 0.480 31 S N 2.787 118.562 115.700 0.125 0.000 2.533 31 S HA 0.214 4.684 4.470 0.000 0.000 0.282 31 S C -0.428 174.225 174.600 0.089 0.000 1.304 31 S CA -0.594 57.660 58.200 0.090 0.000 1.063 31 S CB 0.670 63.902 63.200 0.053 0.000 0.881 31 S HN 0.461 nan 8.310 nan 0.000 0.493 32 D N 2.006 122.467 120.400 0.101 0.000 2.425 32 D HA 0.267 4.907 4.640 0.000 0.000 0.247 32 D C -0.110 176.265 176.300 0.125 0.000 1.147 32 D CA 0.413 54.471 54.000 0.096 0.000 0.879 32 D CB 0.272 41.200 40.800 0.213 0.000 1.179 32 D HN 0.336 nan 8.370 nan 0.000 0.456 33 I N 2.154 122.718 120.570 -0.010 0.000 2.433 33 I HA 0.388 4.558 4.170 0.000 0.000 0.292 33 I C -0.636 175.439 176.117 -0.070 0.000 1.001 33 I CA -0.845 60.490 61.300 0.058 0.000 1.119 33 I CB 1.114 39.135 38.000 0.035 0.000 1.289 33 I HN 0.130 nan 8.210 nan 0.000 0.438 34 F N 5.961 125.948 119.950 0.061 0.000 2.493 34 F HA 0.525 5.052 4.527 0.000 0.000 0.329 34 F C -0.253 175.591 175.800 0.073 0.000 1.126 34 F CA -0.682 57.355 58.000 0.062 0.000 0.937 34 F CB 1.969 40.991 39.000 0.037 0.000 1.146 34 F HN 0.271 nan 8.300 nan 0.000 0.442 35 L N 3.299 124.649 121.223 0.213 0.000 2.325 35 L HA 0.615 4.955 4.340 0.000 0.000 0.278 35 L C -0.859 176.079 176.870 0.114 0.000 1.023 35 L CA -0.236 54.689 54.840 0.141 0.000 0.811 35 L CB 1.714 43.822 42.059 0.082 0.000 1.249 35 L HN 0.708 nan 8.230 nan 0.000 0.431 36 E N 4.271 124.514 120.200 0.071 0.000 2.292 36 E HA 0.312 4.662 4.350 0.000 0.000 0.272 36 E C -1.693 174.918 176.600 0.017 0.000 0.881 36 E CA -0.853 55.579 56.400 0.053 0.000 0.754 36 E CB 1.899 31.634 29.700 0.057 0.000 1.201 36 E HN 0.502 nan 8.360 nan 0.000 0.425 37 K N 4.715 125.122 120.400 0.012 0.000 2.616 37 K HA 0.127 4.447 4.320 0.000 0.000 0.241 37 K C -1.225 175.376 176.600 0.002 0.000 0.961 37 K CA -0.619 55.666 56.287 -0.002 0.000 0.942 37 K CB 0.529 33.022 32.500 -0.012 0.000 1.153 37 K HN 0.683 nan 8.250 nan 0.000 0.452 38 D N 3.621 124.021 120.400 0.000 0.000 6.755 38 D HA -0.261 4.379 4.640 0.000 0.000 0.101 38 D C 0.709 177.010 176.300 0.003 0.000 1.006 38 D CA 1.777 55.777 54.000 0.000 0.000 0.724 38 D CB -0.212 40.586 40.800 -0.003 0.000 1.450 38 D HN 0.914 nan 8.370 nan 0.000 0.822 39 G N 2.944 111.746 108.800 0.004 0.000 5.005 39 G HA2 -0.340 3.620 3.960 0.000 0.000 0.251 39 G HA3 -0.340 3.620 3.960 0.000 0.000 0.251 39 G C 0.247 175.155 174.900 0.013 0.000 1.536 39 G CA 0.450 45.553 45.100 0.006 0.000 1.060 39 G HN 0.847 nan 8.290 nan 0.000 0.683 40 K N 1.139 121.550 120.400 0.017 0.000 2.102 40 K HA 0.602 4.922 4.320 0.000 0.000 0.244 40 K C -0.121 176.505 176.600 0.043 0.000 1.021 40 K CA -0.138 56.167 56.287 0.029 0.000 0.913 40 K CB 0.631 33.147 32.500 0.026 0.000 1.062 40 K HN 0.493 nan 8.250 nan 0.000 0.485 41 K N 1.793 122.235 120.400 0.071 0.000 2.579 41 K HA 0.169 4.489 4.320 0.000 0.000 0.283 41 K C -2.080 174.628 176.600 0.180 0.000 1.069 41 K CA -0.445 55.912 56.287 0.117 0.000 0.977 41 K CB 0.640 33.201 32.500 0.102 0.000 1.334 41 K HN 0.399 nan 8.250 nan 0.000 0.462 42 V N 1.579 121.589 119.914 0.159 0.000 3.155 42 V HA 0.451 4.571 4.120 0.000 0.000 0.313 42 V C 0.362 176.462 176.094 0.010 0.000 1.162 42 V CA -1.278 61.093 62.300 0.118 0.000 1.048 42 V CB 1.633 33.487 31.823 0.053 0.000 1.092 42 V HN 0.793 nan 8.190 nan 0.000 0.447 43 N N 1.517 120.130 118.700 -0.145 0.000 2.394 43 N HA -0.001 4.739 4.740 0.000 0.000 0.277 43 N C 1.037 176.462 175.510 -0.142 0.000 1.346 43 N CA 0.722 53.573 53.050 -0.331 0.000 0.910 43 N CB 1.217 39.559 38.487 -0.242 0.000 1.201 43 N HN 0.888 nan 8.380 nan 0.000 0.488 44 A N 4.309 127.060 122.820 -0.116 0.000 2.125 44 A HA -0.116 4.204 4.320 0.000 0.000 0.219 44 A C 0.929 178.569 177.584 0.094 0.000 1.156 44 A CA 1.141 53.239 52.037 0.102 0.000 0.671 44 A CB 0.006 19.129 19.000 0.206 0.000 0.794 44 A HN 0.689 nan 8.150 nan 0.000 0.459 48 M N 0.799 120.410 119.600 0.019 0.000 2.163 48 M HA -0.172 4.308 4.480 0.000 0.000 0.258 48 M C 2.252 178.561 176.300 0.016 0.000 1.071 48 M CA 2.778 58.087 55.300 0.015 0.000 1.093 48 M CB -1.196 31.411 32.600 0.011 0.000 1.285 48 M HN 0.525 nan 8.290 nan 0.000 0.420 49 G N 0.982 109.791 108.800 0.015 0.000 2.587 49 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 49 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 49 G C 1.452 176.364 174.900 0.019 0.000 1.240 49 G CA 0.813 45.922 45.100 0.016 0.000 0.794 49 G HN 0.373 nan 8.290 nan 0.000 0.580 50 L N 0.431 121.671 121.223 0.029 0.000 2.010 50 L HA -0.135 4.206 4.340 0.000 0.000 0.219 50 L C 2.850 179.725 176.870 0.007 0.000 1.077 50 L CA 2.411 57.268 54.840 0.028 0.000 0.773 50 L CB -0.758 41.347 42.059 0.077 0.000 0.892 50 L HN 0.337 nan 8.230 nan 0.000 0.436 51 M N -1.275 118.335 119.600 0.018 0.000 2.279 51 M HA -0.182 4.298 4.480 0.000 0.000 0.264 51 M C 2.352 178.653 176.300 0.002 0.000 1.062 51 M CA 1.581 56.886 55.300 0.009 0.000 1.099 51 M CB -0.347 32.264 32.600 0.018 0.000 1.394 51 M HN 0.299 nan 8.290 nan 0.000 0.426 52 S N 0.658 116.361 115.700 0.006 0.000 2.402 52 S HA -0.078 4.392 4.470 0.000 0.000 0.229 52 S C 1.710 176.310 174.600 -0.000 0.000 1.021 52 S CA 0.696 58.899 58.200 0.004 0.000 0.974 52 S CB -0.052 63.153 63.200 0.009 0.000 0.800 52 S HN 0.267 nan 8.310 nan 0.000 0.484 53 L N 1.932 123.153 121.223 -0.003 0.000 2.046 53 L HA 0.202 4.542 4.340 0.000 0.000 0.208 53 L C 1.317 178.176 176.870 -0.018 0.000 1.077 53 L CA 1.688 56.522 54.840 -0.009 0.000 0.747 53 L CB -1.363 40.688 42.059 -0.015 0.000 0.896 53 L HN 0.490 nan 8.230 nan 0.000 0.432 54 A N -1.216 121.590 122.820 -0.024 0.000 2.648 54 A HA -0.200 4.120 4.320 0.000 0.000 0.297 54 A C 0.359 177.921 177.584 -0.038 0.000 1.467 54 A CA 0.402 52.422 52.037 -0.027 0.000 0.731 54 A CB -2.761 16.229 19.000 -0.017 0.000 1.085 54 A HN 0.217 nan 8.150 nan 0.000 0.437 55 I N 0.810 121.346 120.570 -0.057 0.000 2.892 55 I HA 0.346 4.516 4.170 0.000 0.000 0.287 55 I C 1.148 177.228 176.117 -0.061 0.000 1.205 55 I CA 1.136 62.396 61.300 -0.066 0.000 1.409 55 I CB 1.128 39.067 38.000 -0.102 0.000 1.367 55 I HN 0.483 nan 8.210 nan 0.000 0.597 56 S N 1.421 117.089 115.700 -0.055 0.000 2.677 56 S HA 0.387 4.857 4.470 0.000 0.000 0.304 56 S C -0.293 174.275 174.600 -0.053 0.000 1.108 56 S CA -0.732 57.439 58.200 -0.048 0.000 0.944 56 S CB 1.680 64.859 63.200 -0.034 0.000 1.127 56 S HN 0.717 nan 8.310 nan 0.000 0.511 57 T N 0.731 115.256 114.554 -0.048 0.000 2.831 57 T HA 0.411 4.761 4.350 0.000 0.000 0.291 57 T C 1.297 175.972 174.700 -0.041 0.000 0.981 57 T CA 1.530 63.602 62.100 -0.048 0.000 1.174 57 T CB -0.883 67.961 68.868 -0.040 0.000 0.929 57 T HN 1.174 nan 8.240 nan 0.000 0.532 58 G N 3.613 112.386 108.800 -0.044 0.000 2.259 58 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 58 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 58 G C 0.496 175.375 174.900 -0.035 0.000 1.001 58 G CA 0.069 45.148 45.100 -0.035 0.000 0.627 58 G HN 0.955 nan 8.290 nan 0.000 0.501 59 T N 1.125 115.655 114.554 -0.041 0.000 2.906 59 T HA 0.320 4.671 4.350 0.000 0.000 0.329 59 T C 0.356 175.034 174.700 -0.037 0.000 1.091 59 T CA 1.112 63.189 62.100 -0.038 0.000 1.127 59 T CB 1.058 69.899 68.868 -0.045 0.000 1.035 59 T HN 0.373 nan 8.240 nan 0.000 0.547 60 E N 2.184 122.366 120.200 -0.029 0.000 1.986 60 E HA 0.345 4.695 4.350 0.000 0.000 0.264 60 E C -0.348 176.238 176.600 -0.024 0.000 1.023 60 E CA -0.552 55.834 56.400 -0.024 0.000 0.834 60 E CB -0.358 29.332 29.700 -0.017 0.000 1.111 60 E HN 0.428 nan 8.360 nan 0.000 0.417 61 I N 0.327 120.879 120.570 -0.030 0.000 3.062 61 I HA 0.665 4.835 4.170 0.000 0.000 0.316 61 I C -0.004 176.108 176.117 -0.009 0.000 1.041 61 I CA -0.757 60.526 61.300 -0.028 0.000 1.069 61 I CB 1.661 39.627 38.000 -0.057 0.000 1.300 61 I HN 0.145 nan 8.210 nan 0.000 0.518 62 T N 1.992 116.549 114.554 0.005 0.000 2.893 62 T HA 0.779 5.129 4.350 0.000 0.000 0.293 62 T C -0.426 174.305 174.700 0.051 0.000 1.027 62 T CA -0.671 61.443 62.100 0.023 0.000 0.988 62 T CB 1.341 70.221 68.868 0.020 0.000 1.043 62 T HN 0.551 nan 8.240 nan 0.000 0.461 63 L N 1.735 122.996 121.223 0.064 0.000 2.313 63 L HA 0.824 5.165 4.340 0.000 0.000 0.268 63 L C -1.066 175.862 176.870 0.096 0.000 1.010 63 L CA -1.323 53.579 54.840 0.104 0.000 0.814 63 L CB 1.466 43.589 42.059 0.106 0.000 1.304 63 L HN 0.501 nan 8.230 nan 0.000 0.441 64 I N 0.857 121.511 120.570 0.140 0.000 2.692 64 I HA 0.681 4.851 4.170 0.000 0.000 0.293 64 I C -0.818 175.391 176.117 0.153 0.000 1.200 64 I CA -0.152 61.224 61.300 0.127 0.000 1.036 64 I CB 2.204 40.281 38.000 0.128 0.000 1.258 64 I HN 0.625 nan 8.210 nan 0.000 0.421 65 A N 5.336 128.205 122.820 0.081 0.000 2.437 65 A HA 0.815 5.135 4.320 0.000 0.000 0.293 65 A C -1.272 176.338 177.584 0.043 0.000 1.038 65 A CA -0.546 51.527 52.037 0.060 0.000 0.708 65 A CB 1.484 20.466 19.000 -0.030 0.000 1.251 65 A HN 0.672 nan 8.150 nan 0.000 0.409 66 Q N 2.199 122.040 119.800 0.068 0.000 2.786 66 Q HA 0.615 4.956 4.340 0.000 0.000 0.240 66 Q C -0.289 175.742 176.000 0.052 0.000 0.928 66 Q CA -0.336 55.496 55.803 0.048 0.000 0.721 66 Q CB 1.385 30.151 28.738 0.047 0.000 1.318 66 Q HN 1.629 nan 8.270 nan 0.000 0.474 67 G N 0.690 109.512 108.800 0.037 0.000 2.506 67 G HA2 0.091 4.051 3.960 0.000 0.000 0.292 67 G HA3 0.091 4.051 3.960 0.000 0.000 0.292 67 G C -0.325 174.596 174.900 0.035 0.000 1.425 67 G CA -0.413 44.712 45.100 0.043 0.000 0.788 67 G HN 0.382 nan 8.290 nan 0.000 0.490 68 E N -0.381 119.843 120.200 0.040 0.000 2.103 68 E HA -0.269 4.081 4.350 0.000 0.000 0.229 68 E C 1.258 177.881 176.600 0.039 0.000 1.061 68 E CA 2.227 58.649 56.400 0.037 0.000 0.916 68 E CB -0.056 29.669 29.700 0.041 0.000 0.806 68 E HN 0.534 nan 8.360 nan 0.000 0.489 69 D N -0.024 120.415 120.400 0.064 0.000 2.676 69 D HA -0.069 4.571 4.640 0.000 0.000 0.239 69 D C 0.998 177.297 176.300 -0.001 0.000 1.213 69 D CA 0.338 54.380 54.000 0.070 0.000 0.835 69 D CB -0.455 40.447 40.800 0.170 0.000 1.009 69 D HN 0.511 nan 8.370 nan 0.000 0.479 70 E N -0.282 119.906 120.200 -0.021 0.000 2.160 70 E HA -0.358 3.992 4.350 0.000 0.000 0.195 70 E C 1.645 178.174 176.600 -0.119 0.000 0.991 70 E CA 0.883 57.239 56.400 -0.074 0.000 0.810 70 E CB -0.109 29.576 29.700 -0.027 0.000 0.742 70 E HN 0.263 nan 8.360 nan 0.000 0.466 71 Q N 1.544 121.300 119.800 -0.074 0.000 1.994 71 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 71 Q C 2.041 177.977 176.000 -0.107 0.000 0.976 71 Q CA 2.110 57.871 55.803 -0.069 0.000 0.828 71 Q CB -0.222 28.499 28.738 -0.029 0.000 0.894 71 Q HN 0.447 nan 8.270 nan 0.000 0.432 72 E N -0.377 119.777 120.200 -0.077 0.000 2.068 72 E HA -0.323 4.027 4.350 0.000 0.000 0.207 72 E C 1.786 178.226 176.600 -0.266 0.000 1.032 72 E CA 1.610 57.985 56.400 -0.042 0.000 0.839 72 E CB -0.456 29.316 29.700 0.120 0.000 0.758 72 E HN 0.464 nan 8.360 nan 0.000 0.457 73 A N 0.934 123.295 122.820 -0.766 0.000 1.870 73 A HA -0.286 4.034 4.320 0.000 0.000 0.219 73 A C 2.220 179.399 177.584 -0.676 0.000 1.224 73 A CA 2.135 53.160 52.037 -1.687 0.000 0.650 73 A CB -1.228 16.964 19.000 -1.347 0.000 0.836 73 A HN 0.435 nan 8.150 nan 0.000 0.454 74 L N 0.028 121.037 121.223 -0.358 0.000 2.013 74 L HA -0.220 4.120 4.340 0.000 0.000 0.212 74 L C 2.299 179.120 176.870 -0.081 0.000 1.073 74 L CA 2.705 57.454 54.840 -0.151 0.000 0.753 74 L CB -0.812 41.194 42.059 -0.088 0.000 0.890 74 L HN 0.589 nan 8.230 nan 0.000 0.432 75 E N -0.679 119.474 120.200 -0.079 0.000 2.058 75 E HA -0.254 4.096 4.350 0.000 0.000 0.194 75 E C 2.057 178.670 176.600 0.022 0.000 0.997 75 E CA 1.213 57.604 56.400 -0.015 0.000 0.801 75 E CB -0.180 29.518 29.700 -0.003 0.000 0.746 75 E HN 0.315 nan 8.360 nan 0.000 0.450 76 K N 1.347 121.757 120.400 0.016 0.000 1.965 76 K HA -0.104 4.216 4.320 0.000 0.000 0.214 76 K C 2.300 178.971 176.600 0.120 0.000 1.042 76 K CA 0.970 57.311 56.287 0.090 0.000 0.950 76 K CB -0.847 31.766 32.500 0.187 0.000 0.733 76 K HN 0.078 nan 8.250 nan 0.000 0.441 77 L N 0.854 122.125 121.223 0.081 0.000 2.040 77 L HA -0.346 3.994 4.340 0.000 0.000 0.228 77 L C 2.617 179.660 176.870 0.288 0.000 1.092 77 L CA 2.075 57.026 54.840 0.185 0.000 0.805 77 L CB -0.872 41.249 42.059 0.103 0.000 0.905 77 L HN 0.305 nan 8.230 nan 0.000 0.443 78 A N -0.282 122.636 122.820 0.163 0.000 1.873 78 A HA -0.255 4.065 4.320 0.000 0.000 0.218 78 A C 2.515 180.178 177.584 0.132 0.000 1.193 78 A CA 2.358 54.473 52.037 0.129 0.000 0.629 78 A CB -1.022 18.020 19.000 0.069 0.000 0.826 78 A HN 0.484 nan 8.150 nan 0.000 0.447 79 A N -1.985 120.913 122.820 0.129 0.000 1.978 79 A HA -0.135 4.185 4.320 0.000 0.000 0.220 79 A C 2.143 179.833 177.584 0.177 0.000 1.170 79 A CA 1.875 53.987 52.037 0.124 0.000 0.636 79 A CB -0.710 18.357 19.000 0.111 0.000 0.810 79 A HN 0.807 nan 8.150 nan 0.000 0.448 80 Y N 0.362 120.722 120.300 0.100 0.000 2.243 80 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 80 Y C 2.262 178.244 175.900 0.137 0.000 1.124 80 Y CA 1.526 59.699 58.100 0.123 0.000 1.159 80 Y CB -0.307 38.245 38.460 0.154 0.000 1.008 80 Y HN 0.053 nan 8.280 nan 0.000 0.527 81 V N 0.519 120.463 119.914 0.050 0.000 2.427 81 V HA -0.225 3.895 4.120 0.000 0.000 0.248 81 V C 2.223 178.258 176.094 -0.099 0.000 1.051 81 V CA 1.856 64.096 62.300 -0.100 0.000 1.048 81 V CB -0.679 31.145 31.823 0.002 0.000 0.666 81 V HN 0.314 nan 8.190 nan 0.000 0.456 82 Q N -0.088 119.699 119.800 -0.021 0.000 2.561 82 Q HA -0.160 4.180 4.340 0.000 0.000 0.217 82 Q C 1.472 177.453 176.000 -0.032 0.000 0.980 82 Q CA 0.501 56.293 55.803 -0.017 0.000 0.927 82 Q CB -0.373 28.374 28.738 0.016 0.000 0.980 82 Q HN 0.704 nan 8.270 nan 0.000 0.525 83 E N -0.144 120.016 120.200 -0.067 0.000 3.680 83 E HA -0.231 4.119 4.350 0.000 0.000 0.309 83 E C -0.667 175.930 176.600 -0.004 0.000 0.793 83 E CA 0.986 57.350 56.400 -0.059 0.000 1.083 83 E CB -0.518 29.148 29.700 -0.057 0.000 1.548 83 E HN 0.575 nan 8.360 nan 0.000 0.456 84 E N 0.000 120.210 120.200 0.017 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.420 56.400 0.034 0.000 0.976 84 E CB 0.000 29.718 29.700 0.030 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440