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 9hvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.318 177.300 0.029 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 0.815 120.633 119.800 0.030 0.000 2.333 2 Q HA 0.688 5.028 4.340 0.000 0.000 0.268 2 Q C -1.055 174.968 176.000 0.038 0.000 1.007 2 Q CA -0.287 55.538 55.803 0.036 0.000 0.810 2 Q CB 1.129 29.890 28.738 0.039 0.000 1.264 2 Q HN 0.303 nan 8.270 nan 0.000 0.452 3 I N 3.554 124.147 120.570 0.038 0.000 2.411 3 I HA 0.303 4.473 4.170 0.000 0.000 0.284 3 I C -0.014 176.135 176.117 0.054 0.000 1.012 3 I CA -0.811 60.512 61.300 0.039 0.000 1.119 3 I CB 1.671 39.681 38.000 0.018 0.000 1.261 3 I HN 0.592 nan 8.210 nan 0.000 0.448 4 T N 3.539 118.149 114.554 0.093 0.000 2.910 4 T HA 0.401 4.751 4.350 0.000 0.000 0.293 4 T C 0.879 175.615 174.700 0.060 0.000 1.015 4 T CA -0.705 61.472 62.100 0.127 0.000 1.094 4 T CB 1.700 70.747 68.868 0.298 0.000 0.968 4 T HN 0.439 nan 8.240 nan 0.000 0.521 5 L N 0.772 121.938 121.223 -0.095 0.000 2.627 5 L HA 0.163 4.503 4.340 0.000 0.000 0.233 5 L C 1.498 178.233 176.870 -0.224 0.000 1.144 5 L CA -0.035 54.703 54.840 -0.170 0.000 0.892 5 L CB -0.493 41.440 42.059 -0.210 0.000 1.039 5 L HN 0.772 nan 8.230 nan 0.000 0.442 6 W N 0.226 121.519 121.300 -0.013 0.000 2.342 6 W HA -0.127 4.533 4.660 -0.001 0.000 0.297 6 W C 1.695 178.206 176.519 -0.013 0.000 1.213 6 W CA 0.632 57.969 57.345 -0.012 0.000 1.251 6 W CB -0.044 29.411 29.460 -0.009 0.000 1.136 6 W HN 0.179 nan 8.180 nan 0.000 0.526 7 Q N -0.209 119.684 119.800 0.155 0.000 2.240 7 Q HA 0.320 4.660 4.340 0.000 0.000 0.260 7 Q C -0.162 175.855 176.000 0.028 0.000 1.018 7 Q CA -1.060 54.794 55.803 0.084 0.000 0.898 7 Q CB 1.294 30.080 28.738 0.080 0.000 1.301 7 Q HN -0.206 nan 8.270 nan 0.000 0.469 8 R N 2.303 122.811 120.500 0.013 0.000 2.404 8 R HA 0.081 4.421 4.340 0.000 0.000 0.315 8 R C -1.846 174.451 176.300 -0.005 0.000 1.032 8 R CA -1.035 55.062 56.100 -0.006 0.000 0.992 8 R CB 0.394 30.689 30.300 -0.008 0.000 0.959 8 R HN 0.324 nan 8.270 nan 0.000 0.428 9 P HA -0.013 nan 4.420 nan 0.000 0.237 9 P C -0.521 176.770 177.300 -0.014 0.000 1.701 9 P CA 0.248 63.341 63.100 -0.011 0.000 0.955 9 P CB -0.130 31.559 31.700 -0.018 0.000 1.937 10 L N 0.089 121.305 121.223 -0.012 0.000 2.476 10 L HA 0.498 4.838 4.340 0.000 0.000 0.255 10 L C 0.876 177.736 176.870 -0.018 0.000 1.218 10 L CA -0.297 54.534 54.840 -0.016 0.000 0.819 10 L CB 0.293 42.344 42.059 -0.013 0.000 1.119 10 L HN -0.047 nan 8.230 nan 0.000 0.485 11 V N -1.069 118.832 119.914 -0.022 0.000 3.278 11 V HA 0.258 4.378 4.120 0.000 0.000 0.288 11 V C -0.775 175.302 176.094 -0.028 0.000 1.514 11 V CA -0.515 61.768 62.300 -0.027 0.000 1.051 11 V CB 2.892 34.692 31.823 -0.039 0.000 1.163 11 V HN 0.841 nan 8.190 nan 0.000 0.458 12 T N 4.789 119.327 114.554 -0.028 0.000 2.845 12 T HA 0.700 5.050 4.350 0.000 0.000 0.288 12 T C -0.301 174.382 174.700 -0.029 0.000 0.980 12 T CA 0.038 62.123 62.100 -0.025 0.000 1.071 12 T CB 0.592 69.450 68.868 -0.018 0.000 0.941 12 T HN 0.676 nan 8.240 nan 0.000 0.487 13 I N -0.544 120.010 120.570 -0.026 0.000 2.892 13 I HA 0.738 4.908 4.170 0.000 0.000 0.306 13 I C -0.695 175.409 176.117 -0.021 0.000 1.078 13 I CA -1.247 60.038 61.300 -0.025 0.000 1.032 13 I CB 2.358 40.340 38.000 -0.029 0.000 1.229 13 I HN 0.377 nan 8.210 nan 0.000 0.435 14 K N 4.547 124.936 120.400 -0.018 0.000 2.616 14 K HA 0.560 4.880 4.320 0.000 0.000 0.241 14 K C -1.937 174.649 176.600 -0.023 0.000 0.961 14 K CA -0.541 55.735 56.287 -0.018 0.000 0.942 14 K CB 1.087 33.581 32.500 -0.009 0.000 1.153 14 K HN 0.673 nan 8.250 nan 0.000 0.452 15 I N 1.915 122.464 120.570 -0.035 0.000 2.382 15 I HA 0.386 4.556 4.170 0.000 0.000 0.286 15 I C 0.638 176.721 176.117 -0.058 0.000 1.002 15 I CA -0.622 60.648 61.300 -0.050 0.000 1.135 15 I CB 1.534 39.491 38.000 -0.072 0.000 1.288 15 I HN 0.695 nan 8.210 nan 0.000 0.448 16 G N 4.099 112.868 108.800 -0.052 0.000 2.370 16 G HA2 0.148 4.108 3.960 0.000 0.000 0.295 16 G HA3 0.148 4.108 3.960 0.000 0.000 0.295 16 G C 1.018 175.896 174.900 -0.037 0.000 1.045 16 G CA 0.446 45.515 45.100 -0.052 0.000 1.199 16 G HN 1.859 nan 8.290 nan 0.000 0.513 17 G N -1.303 107.483 108.800 -0.024 0.000 2.205 17 G HA2 -0.318 3.642 3.960 0.000 0.000 0.269 17 G HA3 -0.318 3.642 3.960 0.000 0.000 0.269 17 G C 0.473 175.360 174.900 -0.020 0.000 0.977 17 G CA 1.679 46.768 45.100 -0.018 0.000 0.652 17 G HN 1.180 nan 8.290 nan 0.000 0.539 18 Q N -0.795 118.989 119.800 -0.028 0.000 2.248 18 Q HA 0.744 5.084 4.340 0.000 0.000 0.263 18 Q C -0.410 175.575 176.000 -0.026 0.000 1.007 18 Q CA -1.019 54.767 55.803 -0.028 0.000 0.877 18 Q CB 1.689 30.405 28.738 -0.036 0.000 1.315 18 Q HN 0.116 nan 8.270 nan 0.000 0.454 19 L N 2.096 123.305 121.223 -0.022 0.000 2.333 19 L HA 0.574 4.914 4.340 0.000 0.000 0.280 19 L C -0.501 176.355 176.870 -0.022 0.000 1.004 19 L CA -0.452 54.376 54.840 -0.020 0.000 0.820 19 L CB 1.128 43.179 42.059 -0.015 0.000 1.247 19 L HN 0.570 nan 8.230 nan 0.000 0.416 20 K N 1.264 121.649 120.400 -0.024 0.000 2.469 20 K HA 0.552 4.872 4.320 0.000 0.000 0.268 20 K C -0.889 175.697 176.600 -0.024 0.000 1.027 20 K CA -0.711 55.561 56.287 -0.025 0.000 0.893 20 K CB 1.906 34.388 32.500 -0.031 0.000 1.460 20 K HN 0.382 nan 8.250 nan 0.000 0.449 21 E N 0.315 120.501 120.200 -0.023 0.000 2.166 21 E HA 0.697 5.047 4.350 0.000 0.000 0.275 21 E C -1.399 175.187 176.600 -0.024 0.000 0.941 21 E CA -0.871 55.516 56.400 -0.022 0.000 0.784 21 E CB 1.768 31.457 29.700 -0.018 0.000 1.115 21 E HN 0.531 nan 8.360 nan 0.000 0.399 22 A N 4.002 126.806 122.820 -0.026 0.000 2.393 22 A HA 0.343 4.663 4.320 0.000 0.000 0.306 22 A C -0.809 176.759 177.584 -0.026 0.000 1.050 22 A CA -0.725 51.296 52.037 -0.027 0.000 0.724 22 A CB 1.025 20.007 19.000 -0.030 0.000 1.248 22 A HN 0.669 nan 8.150 nan 0.000 0.424 23 L N 2.861 124.068 121.223 -0.026 0.000 2.534 23 L HA 0.140 4.480 4.340 0.000 0.000 0.271 23 L C -1.045 175.808 176.870 -0.027 0.000 1.178 23 L CA -0.254 54.571 54.840 -0.026 0.000 0.907 23 L CB 0.197 42.240 42.059 -0.027 0.000 1.164 23 L HN 0.644 nan 8.230 nan 0.000 0.482 24 L N 5.761 126.968 121.223 -0.028 0.000 2.278 24 L HA 0.258 4.598 4.340 0.000 0.000 0.287 24 L C -0.276 176.578 176.870 -0.027 0.000 1.072 24 L CA 0.253 55.076 54.840 -0.028 0.000 0.819 24 L CB 0.839 42.880 42.059 -0.029 0.000 1.176 24 L HN 0.544 nan 8.230 nan 0.000 0.435 25 D N 0.847 121.231 120.400 -0.026 0.000 2.549 25 D HA 0.268 4.908 4.640 0.000 0.000 0.251 25 D C 0.969 177.255 176.300 -0.022 0.000 1.153 25 D CA -0.234 53.750 54.000 -0.027 0.000 0.861 25 D CB 1.421 42.203 40.800 -0.029 0.000 1.207 25 D HN 0.570 nan 8.370 nan 0.000 0.543 26 T N 0.283 114.823 114.554 -0.022 0.000 2.995 26 T HA 0.073 4.423 4.350 0.000 0.000 0.269 26 T C 1.822 176.510 174.700 -0.019 0.000 1.091 26 T CA 0.584 62.675 62.100 -0.016 0.000 1.128 26 T CB -0.049 68.812 68.868 -0.012 0.000 0.891 26 T HN 0.393 nan 8.240 nan 0.000 0.492 27 G N 1.029 109.813 108.800 -0.027 0.000 2.712 27 G HA2 0.437 4.397 3.960 0.000 0.000 0.212 27 G HA3 0.437 4.397 3.960 0.000 0.000 0.212 27 G C 0.548 175.429 174.900 -0.032 0.000 1.142 27 G CA 0.087 45.169 45.100 -0.030 0.000 0.789 27 G HN 0.802 nan 8.290 nan 0.000 0.535 28 A N 0.811 123.613 122.820 -0.030 0.000 2.289 28 A HA 0.491 4.811 4.320 0.000 0.000 0.298 28 A C 0.575 178.146 177.584 -0.021 0.000 1.208 28 A CA -0.500 51.519 52.037 -0.030 0.000 0.845 28 A CB 0.623 19.606 19.000 -0.029 0.000 1.125 28 A HN 0.171 nan 8.150 nan 0.000 0.517 29 D N 1.233 121.621 120.400 -0.020 0.000 2.349 29 D HA 0.028 4.668 4.640 0.000 0.000 0.224 29 D C -0.547 175.749 176.300 -0.006 0.000 1.029 29 D CA 0.834 54.828 54.000 -0.010 0.000 0.879 29 D CB 0.447 41.242 40.800 -0.008 0.000 0.906 29 D HN 0.499 nan 8.370 nan 0.000 0.528 30 D N 0.214 120.608 120.400 -0.011 0.000 2.819 30 D HA 0.137 4.777 4.640 0.000 0.000 0.232 30 D C -0.472 175.823 176.300 -0.008 0.000 1.160 30 D CA -0.339 53.658 54.000 -0.005 0.000 0.858 30 D CB 2.174 42.971 40.800 -0.004 0.000 1.610 30 D HN -0.295 nan 8.370 nan 0.000 0.481 31 T N 0.917 115.470 114.554 -0.002 0.000 2.775 31 T HA 0.198 4.548 4.350 0.000 0.000 0.281 31 T C 0.055 174.751 174.700 -0.006 0.000 0.908 31 T CA -0.067 62.029 62.100 -0.006 0.000 1.123 31 T CB 0.214 69.081 68.868 -0.001 0.000 0.879 31 T HN 0.064 nan 8.240 nan 0.000 0.547 32 V N 7.002 126.907 119.914 -0.015 0.000 2.378 32 V HA 0.562 4.682 4.120 0.000 0.000 0.288 32 V C -0.615 175.463 176.094 -0.026 0.000 1.016 32 V CA -0.844 61.445 62.300 -0.017 0.000 0.840 32 V CB 0.926 32.737 31.823 -0.020 0.000 0.994 32 V HN 0.746 nan 8.190 nan 0.000 0.431 33 L N 5.666 126.871 121.223 -0.030 0.000 2.331 33 L HA 0.595 4.935 4.340 0.000 0.000 0.275 33 L C 0.705 177.548 176.870 -0.045 0.000 1.022 33 L CA -0.686 54.129 54.840 -0.041 0.000 0.812 33 L CB 1.802 43.828 42.059 -0.055 0.000 1.257 33 L HN 0.618 nan 8.230 nan 0.000 0.435 34 E N 1.246 121.419 120.200 -0.045 0.000 2.451 34 E HA 0.019 4.369 4.350 0.000 0.000 0.256 34 E C -0.427 176.138 176.600 -0.058 0.000 1.294 34 E CA -0.391 55.981 56.400 -0.045 0.000 1.005 34 E CB 0.444 30.120 29.700 -0.040 0.000 0.990 34 E HN 0.406 nan 8.360 nan 0.000 0.505 35 E N 0.901 121.067 120.200 -0.056 0.000 2.392 35 E HA 0.097 4.447 4.350 0.000 0.000 0.264 35 E C 0.192 176.754 176.600 -0.064 0.000 1.024 35 E CA 0.472 56.833 56.400 -0.065 0.000 0.903 35 E CB 0.717 30.383 29.700 -0.057 0.000 0.963 35 E HN 0.385 nan 8.360 nan 0.000 0.432 36 M N 0.649 120.202 119.600 -0.078 0.000 3.331 36 M HA 0.405 4.885 4.480 0.000 0.000 0.281 36 M C -0.854 175.401 176.300 -0.075 0.000 1.338 36 M CA -1.008 54.247 55.300 -0.075 0.000 0.827 36 M CB 1.482 34.028 32.600 -0.089 0.000 1.674 36 M HN -0.014 nan 8.290 nan 0.000 0.477 37 N N 1.760 120.423 118.700 -0.062 0.000 2.437 37 N HA 0.499 5.239 4.740 0.000 0.000 0.243 37 N C -2.057 173.403 175.510 -0.083 0.000 1.041 37 N CA -0.159 52.867 53.050 -0.040 0.000 0.940 37 N CB 0.636 39.116 38.487 -0.011 0.000 1.133 37 N HN 0.538 nan 8.380 nan 0.000 0.506 38 L N 5.913 127.065 121.223 -0.118 0.000 2.334 38 L HA 0.674 5.014 4.340 0.000 0.000 0.276 38 L C -2.241 174.647 176.870 0.031 0.000 1.014 38 L CA -2.130 52.556 54.840 -0.256 0.000 0.815 38 L CB 1.638 43.163 42.059 -0.890 0.000 1.268 38 L HN 0.431 nan 8.230 nan 0.000 0.428 39 P HA 0.690 nan 4.420 nan 0.000 0.304 39 P C -0.705 176.778 177.300 0.305 0.000 1.366 39 P CA -0.273 62.938 63.100 0.186 0.000 0.859 39 P CB 1.687 33.442 31.700 0.093 0.000 0.961 40 G N 2.280 111.289 108.800 0.347 0.000 2.337 40 G HA2 0.240 4.200 3.960 0.000 0.000 0.298 40 G HA3 0.240 4.200 3.960 0.000 0.000 0.298 40 G C -1.452 173.550 174.900 0.170 0.000 1.335 40 G CA -1.019 44.233 45.100 0.253 0.000 0.875 40 G HN 0.397 nan 8.290 nan 0.000 0.579 41 R N 0.031 120.558 120.500 0.046 0.000 2.539 41 R HA 0.639 4.979 4.340 0.000 0.000 0.275 41 R C 0.072 176.323 176.300 -0.082 0.000 1.077 41 R CA -0.152 55.904 56.100 -0.074 0.000 1.097 41 R CB 0.355 30.597 30.300 -0.097 0.000 1.018 41 R HN 0.682 nan 8.270 nan 0.000 0.483 42 W N 0.264 121.397 121.300 -0.279 0.000 3.022 42 W HA 0.547 5.207 4.660 0.000 0.000 0.335 42 W C -1.095 175.305 176.519 -0.197 0.000 1.133 42 W CA -1.183 55.934 57.345 -0.380 0.000 1.219 42 W CB 0.602 29.703 29.460 -0.597 0.000 1.409 42 W HN 0.257 nan 8.180 nan 0.000 0.507 43 K N 3.319 123.810 120.400 0.150 0.000 2.126 43 K HA 0.387 4.707 4.320 0.000 0.000 0.257 43 K C -2.049 174.755 176.600 0.340 0.000 1.007 43 K CA -1.250 55.105 56.287 0.113 0.000 0.928 43 K CB 0.466 32.999 32.500 0.056 0.000 1.013 43 K HN 0.127 nan 8.250 nan 0.000 0.473 44 P HA 0.216 nan 4.420 nan 0.000 0.278 44 P C -1.157 176.229 177.300 0.144 0.000 1.258 44 P CA -0.443 62.818 63.100 0.267 0.000 0.811 44 P CB 1.104 32.970 31.700 0.277 0.000 1.063 45 K N 0.161 120.636 120.400 0.125 0.000 2.617 45 K HA 0.625 4.945 4.320 0.000 0.000 0.293 45 K C -1.726 174.937 176.600 0.104 0.000 1.034 45 K CA -0.704 55.642 56.287 0.099 0.000 0.884 45 K CB 1.533 34.083 32.500 0.084 0.000 1.541 45 K HN 0.421 nan 8.250 nan 0.000 0.409 46 M N 2.485 122.158 119.600 0.122 0.000 2.365 46 M HA 0.395 4.875 4.480 0.000 0.000 0.287 46 M C -1.393 175.011 176.300 0.173 0.000 1.154 46 M CA -0.765 54.640 55.300 0.175 0.000 0.941 46 M CB 1.994 34.727 32.600 0.221 0.000 1.704 46 M HN 0.525 nan 8.290 nan 0.000 0.479 47 I N -0.205 120.415 120.570 0.084 0.000 2.785 47 I HA 0.976 5.146 4.170 0.000 0.000 0.302 47 I C 0.145 176.032 176.117 -0.384 0.000 1.069 47 I CA -0.689 60.561 61.300 -0.084 0.000 1.045 47 I CB 1.889 39.845 38.000 -0.073 0.000 1.236 47 I HN 0.639 nan 8.210 nan 0.000 0.429 48 G N 0.925 109.358 108.800 -0.611 0.000 2.389 48 G HA2 0.734 4.694 3.960 0.000 0.000 0.328 48 G HA3 0.734 4.694 3.960 0.000 0.000 0.328 48 G C -0.479 174.196 174.900 -0.375 0.000 1.133 48 G CA -0.408 44.192 45.100 -0.834 0.000 0.891 48 G HN 1.021 nan 8.290 nan 0.000 0.485 49 G N -0.005 108.622 108.800 -0.287 0.000 3.243 49 G HA2 0.468 4.428 3.960 0.000 0.000 0.248 49 G HA3 0.468 4.428 3.960 0.000 0.000 0.248 49 G C 0.871 175.696 174.900 -0.125 0.000 1.267 49 G CA -0.038 44.967 45.100 -0.159 0.000 0.906 49 G HN 0.826 nan 8.290 nan 0.000 0.592 50 I N -1.566 118.958 120.570 -0.077 0.000 2.406 50 I HA 0.260 4.430 4.170 0.000 0.000 0.249 50 I C 2.200 178.295 176.117 -0.036 0.000 1.122 50 I CA 1.872 63.140 61.300 -0.054 0.000 1.431 50 I CB -0.537 37.441 38.000 -0.037 0.000 1.087 50 I HN 0.434 nan 8.210 nan 0.000 0.424 51 G N -0.283 108.499 108.800 -0.030 0.000 2.595 51 G HA2 0.557 4.517 3.960 0.000 0.000 0.213 51 G HA3 0.557 4.517 3.960 0.000 0.000 0.213 51 G C 0.751 175.662 174.900 0.019 0.000 1.141 51 G CA 0.520 45.617 45.100 -0.003 0.000 0.806 51 G HN 0.773 nan 8.290 nan 0.000 0.530 52 G N -1.106 107.695 108.800 0.001 0.000 2.635 52 G HA2 0.470 4.430 3.960 0.000 0.000 0.194 52 G HA3 0.470 4.430 3.960 0.000 0.000 0.194 52 G C -1.859 173.030 174.900 -0.019 0.000 1.198 52 G CA -0.746 44.398 45.100 0.075 0.000 0.972 52 G HN 0.003 nan 8.290 nan 0.000 0.520 53 F N 1.316 121.266 119.950 0.000 0.000 2.579 53 F HA 0.537 5.063 4.527 -0.001 0.000 0.325 53 F C 0.383 176.184 175.800 0.002 0.000 1.162 53 F CA -0.798 57.204 58.000 0.002 0.000 0.946 53 F CB 1.890 40.893 39.000 0.005 0.000 1.211 53 F HN 0.522 nan 8.300 nan 0.000 0.447 54 I N 0.479 121.113 120.570 0.106 0.000 2.428 54 I HA 0.616 4.786 4.170 0.000 0.000 0.296 54 I C -0.782 175.392 176.117 0.095 0.000 0.985 54 I CA -1.099 60.248 61.300 0.079 0.000 1.260 54 I CB 1.370 39.385 38.000 0.025 0.000 1.389 54 I HN 0.317 nan 8.210 nan 0.000 0.484 55 K N 5.570 126.015 120.400 0.075 0.000 2.312 55 K HA 0.544 4.864 4.320 0.000 0.000 0.287 55 K C -0.575 176.043 176.600 0.030 0.000 1.062 55 K CA -0.315 56.013 56.287 0.069 0.000 0.934 55 K CB 1.334 33.871 32.500 0.061 0.000 1.027 55 K HN 0.611 nan 8.250 nan 0.000 0.478 56 V N -0.273 119.658 119.914 0.028 0.000 3.049 56 V HA 0.593 4.713 4.120 0.000 0.000 0.309 56 V C -0.809 175.268 176.094 -0.028 0.000 1.148 56 V CA -1.435 60.850 62.300 -0.024 0.000 0.990 56 V CB 2.108 33.925 31.823 -0.010 0.000 1.039 56 V HN 0.625 nan 8.190 nan 0.000 0.430 57 R N 1.831 122.238 120.500 -0.154 0.000 2.229 57 R HA 0.477 4.817 4.340 0.000 0.000 0.328 57 R C -0.421 175.857 176.300 -0.037 0.000 1.009 57 R CA -0.419 55.550 56.100 -0.218 0.000 0.864 57 R CB 1.127 30.855 30.300 -0.954 0.000 1.085 57 R HN 0.751 nan 8.270 nan 0.000 0.453 58 Q N 2.826 122.671 119.800 0.074 0.000 2.293 58 Q HA 0.087 4.427 4.340 0.000 0.000 0.263 58 Q C -0.957 175.035 176.000 -0.013 0.000 1.002 58 Q CA 0.329 56.175 55.803 0.072 0.000 0.910 58 Q CB 0.790 29.577 28.738 0.082 0.000 1.185 58 Q HN 0.486 nan 8.270 nan 0.000 0.401 59 Y N 1.796 122.139 120.300 0.071 0.000 2.331 59 Y HA 0.210 4.760 4.550 -0.000 0.000 0.338 59 Y C -0.294 175.640 175.900 0.056 0.000 0.992 59 Y CA -0.630 57.515 58.100 0.076 0.000 1.121 59 Y CB 1.416 39.898 38.460 0.038 0.000 1.184 59 Y HN 0.529 nan 8.280 nan 0.000 0.469 60 D N 2.334 122.832 120.400 0.164 0.000 2.269 60 D HA 0.270 4.910 4.640 0.000 0.000 0.244 60 D C -0.661 175.707 176.300 0.113 0.000 0.992 60 D CA -0.448 53.620 54.000 0.113 0.000 0.894 60 D CB 1.349 42.191 40.800 0.070 0.000 1.248 60 D HN 0.467 nan 8.370 nan 0.000 0.468 61 Q N 0.298 120.148 119.800 0.083 0.000 2.459 61 Q HA -0.137 4.203 4.340 0.000 0.000 0.314 61 Q C -0.826 175.217 176.000 0.071 0.000 1.432 61 Q CA 0.489 56.332 55.803 0.067 0.000 0.823 61 Q CB -0.929 27.843 28.738 0.056 0.000 1.124 61 Q HN 0.381 nan 8.270 nan 0.000 0.392 62 I N 0.558 121.167 120.570 0.065 0.000 2.474 62 I HA 0.412 4.582 4.170 0.000 0.000 0.294 62 I C 0.240 176.369 176.117 0.022 0.000 1.005 62 I CA -1.082 60.243 61.300 0.042 0.000 1.113 62 I CB 1.299 39.312 38.000 0.021 0.000 1.289 62 I HN 0.175 nan 8.210 nan 0.000 0.436 63 L N 6.921 128.151 121.223 0.012 0.000 2.289 63 L HA 0.607 4.947 4.340 0.000 0.000 0.285 63 L C -0.731 176.139 176.870 -0.000 0.000 1.049 63 L CA 0.238 55.084 54.840 0.010 0.000 0.804 63 L CB 0.798 42.864 42.059 0.011 0.000 1.195 63 L HN 0.442 nan 8.230 nan 0.000 0.428 64 I N 3.890 124.462 120.570 0.004 0.000 2.689 64 I HA 0.363 4.533 4.170 0.000 0.000 0.299 64 I C -0.597 175.527 176.117 0.010 0.000 1.059 64 I CA -0.713 60.586 61.300 -0.002 0.000 1.055 64 I CB 2.219 40.214 38.000 -0.008 0.000 1.243 64 I HN 0.601 nan 8.210 nan 0.000 0.425 65 E N 6.602 126.807 120.200 0.009 0.000 2.092 65 E HA 0.461 4.811 4.350 0.000 0.000 0.271 65 E C -0.955 175.647 176.600 0.003 0.000 0.919 65 E CA -0.410 56.003 56.400 0.022 0.000 0.760 65 E CB 1.863 31.577 29.700 0.022 0.000 1.106 65 E HN 0.379 nan 8.360 nan 0.000 0.408 66 I N 1.033 121.599 120.570 -0.008 0.000 2.428 66 I HA 0.083 4.253 4.170 0.000 0.000 0.296 66 I C 0.842 176.898 176.117 -0.101 0.000 0.985 66 I CA -0.868 60.400 61.300 -0.053 0.000 1.260 66 I CB 1.395 39.352 38.000 -0.071 0.000 1.389 66 I HN 0.659 nan 8.210 nan 0.000 0.484 67 C N 5.907 125.136 119.300 -0.119 0.000 3.600 67 C HA -0.203 4.257 4.460 0.000 0.000 0.277 67 C C 1.651 176.636 174.990 -0.009 0.000 1.464 67 C CA 1.167 60.106 59.018 -0.131 0.000 2.016 67 C CB -2.593 25.002 27.740 -0.241 0.000 1.315 67 C HN 1.279 nan 8.230 nan 0.000 0.615 68 G N -0.679 108.171 108.800 0.082 0.000 2.199 68 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 68 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 68 G C -0.281 174.782 174.900 0.271 0.000 0.982 68 G CA 0.579 45.784 45.100 0.175 0.000 0.632 68 G HN 0.826 nan 8.290 nan 0.000 0.529 69 H N 1.404 120.474 119.070 0.000 0.000 2.581 69 H HA 0.561 5.117 4.556 0.000 0.000 0.308 69 H C 0.542 175.870 175.328 -0.000 0.000 1.040 69 H CA -0.559 55.489 56.048 0.001 0.000 1.231 69 H CB 0.779 30.542 29.762 0.002 0.000 1.396 69 H HN 0.446 nan 8.280 nan 0.000 0.467 70 K N 1.648 122.114 120.400 0.110 0.000 2.168 70 K HA 0.778 5.098 4.320 0.000 0.000 0.258 70 K C -0.319 176.316 176.600 0.059 0.000 1.010 70 K CA -0.741 55.583 56.287 0.062 0.000 0.929 70 K CB 1.150 33.672 32.500 0.037 0.000 0.998 70 K HN 0.639 nan 8.250 nan 0.000 0.479 71 A N 1.669 124.514 122.820 0.041 0.000 2.594 71 A HA 0.458 4.778 4.320 0.000 0.000 0.296 71 A C -1.389 176.211 177.584 0.027 0.000 1.056 71 A CA -0.810 51.249 52.037 0.036 0.000 0.693 71 A CB 0.815 19.839 19.000 0.040 0.000 1.278 71 A HN 0.614 nan 8.150 nan 0.000 0.408 72 I N 1.442 122.027 120.570 0.025 0.000 2.412 72 I HA 0.702 4.872 4.170 0.000 0.000 0.296 72 I C 0.791 176.925 176.117 0.028 0.000 0.987 72 I CA -0.131 61.184 61.300 0.026 0.000 1.180 72 I CB 2.129 40.145 38.000 0.026 0.000 1.340 72 I HN 0.950 nan 8.210 nan 0.000 0.455 73 G N 3.193 112.012 108.800 0.031 0.000 2.682 73 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 73 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 73 G C -1.427 173.502 174.900 0.049 0.000 1.341 73 G CA -0.349 44.771 45.100 0.035 0.000 0.784 73 G HN 0.355 nan 8.290 nan 0.000 0.497 74 T N 0.087 114.671 114.554 0.050 0.000 2.799 74 T HA 0.606 4.956 4.350 0.000 0.000 0.286 74 T C -0.695 174.044 174.700 0.066 0.000 0.973 74 T CA -0.146 61.996 62.100 0.069 0.000 1.035 74 T CB 1.431 70.335 68.868 0.059 0.000 0.932 74 T HN 0.458 nan 8.240 nan 0.000 0.469 75 V N 4.680 124.652 119.914 0.097 0.000 2.623 75 V HA 0.410 4.530 4.120 0.000 0.000 0.304 75 V C -0.588 175.580 176.094 0.124 0.000 1.054 75 V CA -0.851 61.492 62.300 0.072 0.000 0.882 75 V CB 1.989 33.828 31.823 0.027 0.000 1.002 75 V HN 0.733 nan 8.190 nan 0.000 0.424 76 L N 5.272 126.538 121.223 0.071 0.000 2.265 76 L HA 0.589 4.929 4.340 0.000 0.000 0.288 76 L C -0.518 176.368 176.870 0.027 0.000 1.058 76 L CA -0.533 54.344 54.840 0.062 0.000 0.809 76 L CB 1.608 43.684 42.059 0.030 0.000 1.179 76 L HN 0.362 nan 8.230 nan 0.000 0.429 77 V N 2.831 122.759 119.914 0.024 0.000 2.513 77 V HA 0.939 5.059 4.120 0.000 0.000 0.299 77 V C 0.476 176.524 176.094 -0.077 0.000 1.035 77 V CA -0.187 62.090 62.300 -0.038 0.000 0.889 77 V CB 1.334 33.132 31.823 -0.041 0.000 0.988 77 V HN 1.001 nan 8.190 nan 0.000 0.440 78 G N 5.000 113.760 108.800 -0.067 0.000 2.335 78 G HA2 0.368 4.328 3.960 0.000 0.000 0.291 78 G HA3 0.368 4.328 3.960 0.000 0.000 0.291 78 G C -3.289 171.585 174.900 -0.044 0.000 1.261 78 G CA -0.608 44.453 45.100 -0.065 0.000 0.871 78 G HN 0.422 nan 8.290 nan 0.000 0.491 79 P HA 0.302 nan 4.420 nan 0.000 0.230 79 P C -0.290 176.998 177.300 -0.020 0.000 1.791 79 P CA 0.293 63.380 63.100 -0.022 0.000 1.020 79 P CB 0.563 32.257 31.700 -0.011 0.000 1.977 80 T N 1.593 116.132 114.554 -0.025 0.000 2.895 80 T HA 0.404 4.754 4.350 0.000 0.000 0.283 80 T C -1.556 173.130 174.700 -0.023 0.000 1.014 80 T CA -2.578 59.507 62.100 -0.025 0.000 1.037 80 T CB 0.961 69.812 68.868 -0.028 0.000 1.006 80 T HN 0.031 nan 8.240 nan 0.000 0.468 81 P HA 0.102 nan 4.420 nan 0.000 0.237 81 P C 0.009 177.297 177.300 -0.021 0.000 1.178 81 P CA 0.412 63.500 63.100 -0.020 0.000 0.766 81 P CB -0.100 31.589 31.700 -0.017 0.000 0.876 82 V N -3.930 115.970 119.914 -0.024 0.000 3.087 82 V HA 0.540 4.660 4.120 0.000 0.000 0.306 82 V C -0.920 175.158 176.094 -0.027 0.000 1.187 82 V CA -1.367 60.919 62.300 -0.024 0.000 0.999 82 V CB 1.864 33.672 31.823 -0.024 0.000 1.049 82 V HN -0.232 nan 8.190 nan 0.000 0.431 83 N N 1.848 120.531 118.700 -0.028 0.000 2.499 83 N HA 0.672 5.413 4.740 0.000 0.000 0.281 83 N C -0.869 174.623 175.510 -0.029 0.000 1.098 83 N CA -0.061 52.971 53.050 -0.031 0.000 0.979 83 N CB 1.796 40.264 38.487 -0.032 0.000 1.121 83 N HN 0.748 nan 8.380 nan 0.000 0.466 84 I N 2.346 122.899 120.570 -0.029 0.000 2.474 84 I HA 0.342 4.512 4.170 0.000 0.000 0.294 84 I C -0.232 175.870 176.117 -0.025 0.000 1.005 84 I CA -0.687 60.596 61.300 -0.027 0.000 1.113 84 I CB 1.731 39.714 38.000 -0.029 0.000 1.289 84 I HN 0.184 nan 8.210 nan 0.000 0.436 85 I N 4.922 125.477 120.570 -0.025 0.000 2.330 85 I HA 0.423 4.593 4.170 0.000 0.000 0.289 85 I C 0.643 176.749 176.117 -0.019 0.000 1.001 85 I CA -0.050 61.237 61.300 -0.021 0.000 1.193 85 I CB 0.836 38.821 38.000 -0.025 0.000 1.345 85 I HN 0.629 nan 8.210 nan 0.000 0.461 86 G N 5.309 114.101 108.800 -0.014 0.000 2.613 86 G HA2 0.412 4.372 3.960 0.000 0.000 0.303 86 G HA3 0.412 4.372 3.960 0.000 0.000 0.303 86 G C 0.752 175.648 174.900 -0.007 0.000 1.312 86 G CA -0.571 44.522 45.100 -0.012 0.000 1.036 86 G HN 0.578 nan 8.290 nan 0.000 0.513 87 R N 0.134 120.630 120.500 -0.005 0.000 2.249 87 R HA -0.123 4.217 4.340 0.000 0.000 0.230 87 R C 2.163 178.466 176.300 0.004 0.000 1.121 87 R CA 1.247 57.347 56.100 -0.000 0.000 0.997 87 R CB -0.065 30.236 30.300 0.001 0.000 0.867 87 R HN 0.696 nan 8.270 nan 0.000 0.465 88 N N 0.812 119.515 118.700 0.005 0.000 2.396 88 N HA -0.136 4.604 4.740 0.000 0.000 0.180 88 N C 1.341 176.858 175.510 0.012 0.000 1.028 88 N CA 1.059 54.115 53.050 0.010 0.000 0.893 88 N CB 0.131 38.626 38.487 0.012 0.000 0.967 88 N HN 0.294 nan 8.380 nan 0.000 0.440 89 L N -0.220 121.008 121.223 0.008 0.000 2.577 89 L HA 0.222 4.562 4.340 0.000 0.000 0.225 89 L C 2.322 179.198 176.870 0.009 0.000 1.053 89 L CA 0.005 54.851 54.840 0.010 0.000 0.866 89 L CB -0.197 41.865 42.059 0.005 0.000 1.132 89 L HN -0.043 nan 8.230 nan 0.000 0.486 90 L N 0.730 121.955 121.223 0.003 0.000 2.079 90 L HA -0.193 4.147 4.340 0.000 0.000 0.210 90 L C 2.836 179.713 176.870 0.012 0.000 1.081 90 L CA 2.023 56.864 54.840 0.003 0.000 0.752 90 L CB -1.032 41.026 42.059 -0.002 0.000 0.896 90 L HN 0.460 nan 8.230 nan 0.000 0.433 91 T N -2.940 111.622 114.554 0.014 0.000 2.652 91 T HA -0.310 4.040 4.350 0.000 0.000 0.267 91 T C 1.806 176.520 174.700 0.024 0.000 1.039 91 T CA 1.359 63.469 62.100 0.017 0.000 1.153 91 T CB -0.462 68.415 68.868 0.015 0.000 0.863 91 T HN 0.341 nan 8.240 nan 0.000 0.428 92 Q N 0.940 120.755 119.800 0.026 0.000 2.135 92 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 92 Q C 2.383 178.415 176.000 0.053 0.000 0.981 92 Q CA 1.595 57.418 55.803 0.034 0.000 0.856 92 Q CB -0.482 28.274 28.738 0.030 0.000 0.902 92 Q HN 0.884 nan 8.270 nan 0.000 0.425 93 I N -4.031 116.575 120.570 0.060 0.000 3.646 93 I HA 0.276 4.446 4.170 0.000 0.000 0.301 93 I C 0.953 177.143 176.117 0.120 0.000 1.276 93 I CA 0.686 62.055 61.300 0.115 0.000 1.254 93 I CB -0.197 37.833 38.000 0.050 0.000 1.020 93 I HN 0.189 nan 8.210 nan 0.000 0.473 94 G N 0.932 109.774 108.800 0.070 0.000 2.148 94 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 94 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 94 G C 0.406 175.332 174.900 0.042 0.000 0.981 94 G CA 0.074 45.208 45.100 0.056 0.000 0.670 94 G HN 0.556 nan 8.290 nan 0.000 0.528 95 C N 1.914 121.232 119.300 0.030 0.000 2.679 95 C HA 0.608 5.068 4.460 0.000 0.000 0.417 95 C C 1.185 176.187 174.990 0.020 0.000 1.302 95 C CA 1.212 60.242 59.018 0.019 0.000 1.973 95 C CB -0.384 27.360 27.740 0.006 0.000 2.715 95 C HN 1.155 nan 8.230 nan 0.000 0.628 96 T N 4.488 119.055 114.554 0.022 0.000 3.071 96 T HA 0.459 4.809 4.350 0.000 0.000 0.311 96 T C -0.812 173.910 174.700 0.037 0.000 1.042 96 T CA -0.848 61.267 62.100 0.025 0.000 1.028 96 T CB 0.862 69.741 68.868 0.018 0.000 1.068 96 T HN 0.434 nan 8.240 nan 0.000 0.451 97 L N 2.535 123.789 121.223 0.051 0.000 2.453 97 L HA 0.641 4.981 4.340 0.000 0.000 0.261 97 L C 0.089 177.028 176.870 0.114 0.000 1.179 97 L CA 0.277 55.172 54.840 0.092 0.000 0.813 97 L CB 0.484 42.607 42.059 0.107 0.000 1.110 97 L HN 0.846 nan 8.230 nan 0.000 0.466 98 N N 2.280 121.099 118.700 0.199 0.000 2.431 98 N HA 0.568 5.308 4.740 0.000 0.000 0.275 98 N C -1.509 174.184 175.510 0.305 0.000 1.091 98 N CA -0.103 53.029 53.050 0.137 0.000 0.922 98 N CB 2.145 40.683 38.487 0.085 0.000 1.666 98 N HN 0.449 nan 8.380 nan 0.000 0.484 99 F N 0.000 119.949 119.950 -0.001 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 58.000 58.000 0.001 0.000 1.383 99 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574