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 1hvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.326 177.300 0.044 0.000 1.155 1 P CA 0.000 63.129 63.100 0.049 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 Q N 1.713 121.538 119.800 0.042 0.000 2.288 2 Q HA 0.497 4.837 4.340 0.000 0.000 0.258 2 Q C -1.046 174.986 176.000 0.053 0.000 0.957 2 Q CA -0.459 55.371 55.803 0.045 0.000 0.919 2 Q CB 1.641 30.406 28.738 0.045 0.000 1.185 2 Q HN 0.395 nan 8.270 nan 0.000 0.408 3 V N 4.791 124.736 119.914 0.052 0.000 2.378 3 V HA 0.406 4.526 4.120 0.000 0.000 0.288 3 V C -0.166 175.967 176.094 0.065 0.000 1.016 3 V CA -0.106 62.228 62.300 0.057 0.000 0.840 3 V CB 1.328 33.178 31.823 0.046 0.000 0.994 3 V HN 0.969 nan 8.190 nan 0.000 0.431 4 T N 4.845 119.464 114.554 0.108 0.000 2.868 4 T HA 0.365 4.715 4.350 0.000 0.000 0.292 4 T C 0.291 175.034 174.700 0.071 0.000 1.028 4 T CA -0.515 61.671 62.100 0.144 0.000 1.059 4 T CB 1.216 70.284 68.868 0.333 0.000 0.991 4 T HN 0.486 nan 8.240 nan 0.000 0.531 5 L N 1.627 122.776 121.223 -0.123 0.000 2.848 5 L HA 0.370 4.710 4.340 0.000 0.000 0.240 5 L C 0.862 177.523 176.870 -0.348 0.000 1.232 5 L CA -0.514 54.194 54.840 -0.221 0.000 1.031 5 L CB -1.504 40.401 42.059 -0.258 0.000 1.338 5 L HN 0.800 nan 8.230 nan 0.000 0.509 6 W N 0.283 121.581 121.300 -0.002 0.000 2.584 6 W HA 0.010 4.669 4.660 -0.000 0.000 0.264 6 W C 1.342 177.858 176.519 -0.005 0.000 1.264 6 W CA 0.069 57.412 57.345 -0.003 0.000 1.306 6 W CB 0.271 29.730 29.460 -0.001 0.000 1.110 6 W HN 0.223 nan 8.180 nan 0.000 0.606 7 Q N 0.352 120.268 119.800 0.194 0.000 2.413 7 Q HA 0.441 4.781 4.340 0.000 0.000 0.276 7 Q C -0.457 175.571 176.000 0.047 0.000 1.099 7 Q CA -1.047 54.822 55.803 0.111 0.000 0.814 7 Q CB 1.178 29.983 28.738 0.111 0.000 1.379 7 Q HN 0.063 nan 8.270 nan 0.000 0.436 8 R N 1.501 122.016 120.500 0.025 0.000 2.585 8 R HA 0.160 4.500 4.340 0.000 0.000 0.275 8 R C -1.973 174.333 176.300 0.010 0.000 1.018 8 R CA -1.053 55.049 56.100 0.003 0.000 1.072 8 R CB -0.316 29.984 30.300 0.000 0.000 0.953 8 R HN 0.426 nan 8.270 nan 0.000 0.419 9 P HA 0.117 nan 4.420 nan 0.000 0.277 9 P C -0.772 176.533 177.300 0.009 0.000 1.354 9 P CA 0.192 63.298 63.100 0.010 0.000 0.891 9 P CB 0.414 32.117 31.700 0.005 0.000 1.058 10 L N 3.561 124.791 121.223 0.012 0.000 2.325 10 L HA 0.651 4.991 4.340 0.000 0.000 0.278 10 L C 0.202 177.078 176.870 0.009 0.000 1.023 10 L CA -1.042 53.803 54.840 0.008 0.000 0.811 10 L CB 2.235 44.298 42.059 0.006 0.000 1.249 10 L HN 0.089 nan 8.230 nan 0.000 0.431 11 V N 0.873 120.791 119.914 0.005 0.000 2.962 11 V HA 0.499 4.619 4.120 0.000 0.000 0.313 11 V C -0.262 175.829 176.094 -0.006 0.000 1.099 11 V CA -0.433 61.869 62.300 0.003 0.000 0.971 11 V CB 2.923 34.753 31.823 0.011 0.000 1.028 11 V HN 0.883 nan 8.190 nan 0.000 0.430 12 T N 3.646 118.191 114.554 -0.015 0.000 2.806 12 T HA 0.697 5.048 4.350 0.000 0.000 0.290 12 T C -0.371 174.312 174.700 -0.028 0.000 0.966 12 T CA -0.334 61.753 62.100 -0.021 0.000 1.060 12 T CB 0.727 69.581 68.868 -0.024 0.000 0.927 12 T HN 0.770 nan 8.240 nan 0.000 0.485 13 I N -0.702 119.854 120.570 -0.024 0.000 2.740 13 I HA 0.728 4.898 4.170 0.000 0.000 0.303 13 I C -0.692 175.408 176.117 -0.028 0.000 1.044 13 I CA -1.293 59.992 61.300 -0.026 0.000 1.064 13 I CB 2.345 40.334 38.000 -0.018 0.000 1.249 13 I HN 0.537 nan 8.210 nan 0.000 0.433 14 K N 6.001 126.383 120.400 -0.030 0.000 2.376 14 K HA 0.725 5.045 4.320 0.000 0.000 0.257 14 K C -1.780 174.803 176.600 -0.028 0.000 0.939 14 K CA -0.647 55.622 56.287 -0.029 0.000 0.809 14 K CB 1.853 34.335 32.500 -0.030 0.000 1.121 14 K HN 0.776 nan 8.250 nan 0.000 0.425 15 I N 0.742 121.292 120.570 -0.034 0.000 2.610 15 I HA 0.294 4.464 4.170 0.000 0.000 0.289 15 I C 0.527 176.614 176.117 -0.051 0.000 1.163 15 I CA -0.835 60.440 61.300 -0.042 0.000 1.044 15 I CB 2.062 40.030 38.000 -0.052 0.000 1.251 15 I HN 0.735 nan 8.210 nan 0.000 0.424 16 G N 3.695 112.463 108.800 -0.052 0.000 2.390 16 G HA2 0.080 4.040 3.960 0.000 0.000 0.299 16 G HA3 0.080 4.040 3.960 0.000 0.000 0.299 16 G C 1.077 175.952 174.900 -0.042 0.000 1.002 16 G CA 0.764 45.831 45.100 -0.055 0.000 0.979 16 G HN 2.159 nan 8.290 nan 0.000 0.513 17 G N -2.101 106.680 108.800 -0.032 0.000 2.155 17 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 17 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 17 G C 0.187 175.071 174.900 -0.027 0.000 0.983 17 G CA 1.202 46.286 45.100 -0.026 0.000 0.676 17 G HN 1.231 nan 8.290 nan 0.000 0.528 18 Q N -0.839 118.942 119.800 -0.032 0.000 2.345 18 Q HA 0.733 5.073 4.340 0.000 0.000 0.268 18 Q C -0.008 175.974 176.000 -0.029 0.000 1.054 18 Q CA -0.864 54.920 55.803 -0.031 0.000 0.835 18 Q CB 1.995 30.712 28.738 -0.036 0.000 1.339 18 Q HN 0.303 nan 8.270 nan 0.000 0.447 19 L N 2.565 123.773 121.223 -0.026 0.000 2.275 19 L HA 0.523 4.864 4.340 0.000 0.000 0.288 19 L C -0.105 176.751 176.870 -0.023 0.000 1.046 19 L CA -0.517 54.309 54.840 -0.024 0.000 0.805 19 L CB 0.339 42.385 42.059 -0.021 0.000 1.193 19 L HN 0.412 nan 8.230 nan 0.000 0.426 20 K N 2.655 123.041 120.400 -0.023 0.000 2.439 20 K HA 0.570 4.890 4.320 0.000 0.000 0.260 20 K C -1.033 175.557 176.600 -0.018 0.000 1.032 20 K CA -0.887 55.387 56.287 -0.021 0.000 0.882 20 K CB 2.083 34.569 32.500 -0.023 0.000 1.420 20 K HN 0.367 nan 8.250 nan 0.000 0.455 21 E N 0.458 120.649 120.200 -0.015 0.000 2.187 21 E HA 0.611 4.962 4.350 0.000 0.000 0.268 21 E C -1.120 175.474 176.600 -0.010 0.000 0.896 21 E CA -0.719 55.675 56.400 -0.011 0.000 0.766 21 E CB 2.273 31.968 29.700 -0.009 0.000 1.142 21 E HN 0.638 nan 8.360 nan 0.000 0.408 22 A N 3.397 126.213 122.820 -0.008 0.000 2.479 22 A HA 0.637 4.958 4.320 0.000 0.000 0.296 22 A C -1.132 176.450 177.584 -0.003 0.000 1.121 22 A CA -0.686 51.346 52.037 -0.007 0.000 0.743 22 A CB 1.220 20.216 19.000 -0.007 0.000 1.323 22 A HN 0.592 nan 8.150 nan 0.000 0.415 23 L N 1.193 122.412 121.223 -0.006 0.000 2.289 23 L HA 0.432 4.773 4.340 0.000 0.000 0.285 23 L C -0.932 175.935 176.870 -0.004 0.000 1.049 23 L CA -0.651 54.185 54.840 -0.006 0.000 0.804 23 L CB 1.106 43.158 42.059 -0.012 0.000 1.195 23 L HN 0.636 nan 8.230 nan 0.000 0.428 24 L N 4.097 125.319 121.223 -0.002 0.000 2.283 24 L HA 0.290 4.631 4.340 0.000 0.000 0.287 24 L C -0.443 176.421 176.870 -0.010 0.000 1.073 24 L CA -0.128 54.712 54.840 -0.000 0.000 0.822 24 L CB 0.452 42.516 42.059 0.008 0.000 1.186 24 L HN 0.462 nan 8.230 nan 0.000 0.436 25 D N 1.948 122.341 120.400 -0.011 0.000 2.454 25 D HA 0.117 4.757 4.640 0.000 0.000 0.247 25 D C 1.192 177.481 176.300 -0.018 0.000 1.129 25 D CA -0.327 53.661 54.000 -0.020 0.000 0.877 25 D CB 1.644 42.432 40.800 -0.020 0.000 1.082 25 D HN 0.605 nan 8.370 nan 0.000 0.537 26 T N -0.210 114.330 114.554 -0.023 0.000 2.995 26 T HA 0.003 4.354 4.350 0.000 0.000 0.269 26 T C 1.727 176.413 174.700 -0.024 0.000 1.091 26 T CA 0.766 62.854 62.100 -0.020 0.000 1.128 26 T CB 0.068 68.921 68.868 -0.026 0.000 0.891 26 T HN 0.298 nan 8.240 nan 0.000 0.492 27 G N 0.796 109.577 108.800 -0.032 0.000 2.813 27 G HA2 0.475 4.436 3.960 0.000 0.000 0.209 27 G HA3 0.475 4.436 3.960 0.000 0.000 0.209 27 G C 0.491 175.373 174.900 -0.030 0.000 1.150 27 G CA 0.076 45.156 45.100 -0.034 0.000 0.785 27 G HN 0.833 nan 8.290 nan 0.000 0.535 28 A N 0.317 123.123 122.820 -0.025 0.000 2.292 28 A HA 0.561 4.881 4.320 0.000 0.000 0.319 28 A C 0.382 177.959 177.584 -0.012 0.000 1.206 28 A CA -0.397 51.627 52.037 -0.022 0.000 0.835 28 A CB 0.982 19.969 19.000 -0.021 0.000 1.164 28 A HN 0.127 nan 8.150 nan 0.000 0.505 29 D N 0.627 121.021 120.400 -0.010 0.000 2.183 29 D HA 0.019 4.659 4.640 0.000 0.000 0.205 29 D C -0.045 176.259 176.300 0.005 0.000 0.962 29 D CA 1.178 55.177 54.000 -0.001 0.000 0.849 29 D CB 0.263 41.064 40.800 0.001 0.000 0.978 29 D HN 0.583 nan 8.370 nan 0.000 0.488 30 D N -0.554 119.849 120.400 0.005 0.000 2.467 30 D HA 0.305 4.945 4.640 0.000 0.000 0.245 30 D C -0.401 175.904 176.300 0.009 0.000 1.038 30 D CA -0.354 53.653 54.000 0.012 0.000 1.038 30 D CB 1.643 42.453 40.800 0.017 0.000 1.278 30 D HN -0.201 nan 8.370 nan 0.000 0.564 31 T N 0.315 114.879 114.554 0.016 0.000 2.829 31 T HA 0.474 4.824 4.350 0.000 0.000 0.282 31 T C -0.446 174.262 174.700 0.014 0.000 0.990 31 T CA -0.596 61.512 62.100 0.013 0.000 1.028 31 T CB 1.254 70.133 68.868 0.018 0.000 0.951 31 T HN 0.205 nan 8.240 nan 0.000 0.460 32 V N 4.904 124.820 119.914 0.004 0.000 2.569 32 V HA 0.706 4.826 4.120 0.000 0.000 0.301 32 V C -1.871 174.221 176.094 -0.005 0.000 1.044 32 V CA -0.868 61.434 62.300 0.003 0.000 0.874 32 V CB 1.265 33.087 31.823 -0.002 0.000 1.002 32 V HN 0.589 nan 8.190 nan 0.000 0.424 33 L N 4.343 125.563 121.223 -0.004 0.000 2.334 33 L HA 0.610 4.950 4.340 0.000 0.000 0.273 33 L C 0.354 177.211 176.870 -0.021 0.000 1.013 33 L CA -0.222 54.608 54.840 -0.016 0.000 0.816 33 L CB 1.556 43.601 42.059 -0.023 0.000 1.278 33 L HN 0.849 nan 8.230 nan 0.000 0.431 34 E N 1.552 121.738 120.200 -0.025 0.000 2.413 34 E HA 0.003 4.353 4.350 0.000 0.000 0.263 34 E C -0.394 176.184 176.600 -0.036 0.000 1.015 34 E CA -0.411 55.972 56.400 -0.028 0.000 0.916 34 E CB 0.563 30.248 29.700 -0.025 0.000 0.947 34 E HN 0.357 nan 8.360 nan 0.000 0.440 35 E N 3.518 123.695 120.200 -0.038 0.000 3.025 35 E HA -0.140 4.210 4.350 0.000 0.000 0.248 35 E C -0.076 176.494 176.600 -0.051 0.000 0.938 35 E CA 1.085 57.457 56.400 -0.048 0.000 0.958 35 E CB -0.144 29.529 29.700 -0.045 0.000 0.898 35 E HN 0.401 nan 8.360 nan 0.000 0.537 36 M N -0.200 119.360 119.600 -0.067 0.000 2.618 36 M HA 0.406 4.886 4.480 0.000 0.000 0.281 36 M C -0.525 175.718 176.300 -0.094 0.000 1.267 36 M CA -0.932 54.324 55.300 -0.075 0.000 0.845 36 M CB 2.178 34.729 32.600 -0.082 0.000 1.732 36 M HN 0.054 nan 8.290 nan 0.000 0.461 37 S N 1.544 117.194 115.700 -0.083 0.000 2.465 37 S HA 0.697 5.167 4.470 0.000 0.000 0.279 37 S C -0.967 173.556 174.600 -0.128 0.000 1.201 37 S CA -0.618 57.534 58.200 -0.080 0.000 1.053 37 S CB -0.017 63.158 63.200 -0.043 0.000 0.953 37 S HN 0.595 nan 8.310 nan 0.000 0.488 38 L N 5.724 126.844 121.223 -0.172 0.000 2.388 38 L HA 0.565 4.905 4.340 0.000 0.000 0.264 38 L C -2.135 174.684 176.870 -0.085 0.000 0.998 38 L CA -2.184 52.498 54.840 -0.263 0.000 0.817 38 L CB 2.258 43.878 42.059 -0.732 0.000 1.338 38 L HN 0.512 nan 8.230 nan 0.000 0.414 39 P HA 0.565 nan 4.420 nan 0.000 0.279 39 P C -0.293 177.111 177.300 0.173 0.000 1.239 39 P CA -0.019 63.120 63.100 0.064 0.000 0.789 39 P CB 1.425 33.148 31.700 0.037 0.000 0.933 40 G N 0.672 109.636 108.800 0.273 0.000 2.359 40 G HA2 0.368 4.328 3.960 0.000 0.000 0.314 40 G HA3 0.368 4.328 3.960 0.000 0.000 0.314 40 G C -1.319 173.804 174.900 0.373 0.000 1.364 40 G CA -0.782 44.551 45.100 0.389 0.000 0.978 40 G HN 0.661 nan 8.290 nan 0.000 0.615 41 R N -0.263 120.347 120.500 0.184 0.000 2.506 41 R HA -0.063 4.277 4.340 0.000 0.000 0.325 41 R C -0.967 175.327 176.300 -0.011 0.000 1.002 41 R CA 1.088 57.231 56.100 0.071 0.000 0.620 41 R CB -1.819 28.566 30.300 0.142 0.000 1.773 41 R HN 1.980 nan 8.270 nan 0.000 0.429 42 W N 2.241 123.361 121.300 -0.299 0.000 3.571 42 W HA 0.607 5.268 4.660 0.001 0.000 0.294 42 W C -1.552 174.786 176.519 -0.302 0.000 1.257 42 W CA -1.005 56.009 57.345 -0.553 0.000 1.206 42 W CB 0.666 29.433 29.460 -1.154 0.000 1.325 42 W HN 0.124 nan 8.180 nan 0.000 0.546 43 K N 2.726 123.195 120.400 0.115 0.000 2.208 43 K HA 0.608 4.928 4.320 0.000 0.000 0.247 43 K C -2.516 174.314 176.600 0.383 0.000 0.953 43 K CA -1.711 54.642 56.287 0.110 0.000 0.837 43 K CB 2.080 34.581 32.500 0.001 0.000 1.131 43 K HN -0.019 nan 8.250 nan 0.000 0.431 44 P HA 0.277 nan 4.420 nan 0.000 0.286 44 P C -1.443 175.941 177.300 0.141 0.000 1.261 44 P CA -0.605 62.670 63.100 0.292 0.000 0.821 44 P CB 1.009 32.882 31.700 0.289 0.000 1.013 45 K N 1.607 122.070 120.400 0.105 0.000 2.562 45 K HA 0.577 4.897 4.320 0.000 0.000 0.267 45 K C -1.561 175.087 176.600 0.081 0.000 0.938 45 K CA -0.689 55.647 56.287 0.082 0.000 0.840 45 K CB 1.858 34.402 32.500 0.073 0.000 1.390 45 K HN 0.309 nan 8.250 nan 0.000 0.428 46 M N 4.507 124.167 119.600 0.100 0.000 2.644 46 M HA 0.656 5.137 4.480 0.000 0.000 0.316 46 M C -1.023 175.385 176.300 0.180 0.000 1.200 46 M CA -0.714 54.673 55.300 0.145 0.000 0.944 46 M CB 1.533 34.232 32.600 0.165 0.000 1.691 46 M HN 0.593 nan 8.290 nan 0.000 0.471 47 I N -0.920 119.763 120.570 0.188 0.000 2.882 47 I HA 0.977 5.147 4.170 0.000 0.000 0.298 47 I C -0.971 175.025 176.117 -0.203 0.000 1.462 47 I CA -0.572 60.752 61.300 0.040 0.000 1.000 47 I CB 1.812 39.803 38.000 -0.014 0.000 1.340 47 I HN 0.774 nan 8.210 nan 0.000 0.462 48 G N 1.841 110.268 108.800 -0.622 0.000 2.340 48 G HA2 0.619 4.580 3.960 0.000 0.000 0.299 48 G HA3 0.619 4.580 3.960 0.000 0.000 0.299 48 G C -1.084 173.365 174.900 -0.751 0.000 1.291 48 G CA -0.106 44.495 45.100 -0.832 0.000 0.841 48 G HN 1.138 nan 8.290 nan 0.000 0.500 49 G N -1.363 107.111 108.800 -0.543 0.000 3.008 49 G HA2 0.748 4.709 3.960 0.000 0.000 0.181 49 G HA3 0.748 4.709 3.960 0.000 0.000 0.181 49 G C -1.053 173.730 174.900 -0.195 0.000 1.309 49 G CA -0.338 44.534 45.100 -0.380 0.000 1.009 49 G HN 1.136 nan 8.290 nan 0.000 0.584 50 I N -1.291 119.213 120.570 -0.111 0.000 2.582 50 I HA 0.678 4.849 4.170 0.000 0.000 0.292 50 I C 0.063 176.159 176.117 -0.035 0.000 1.066 50 I CA -1.298 59.963 61.300 -0.066 0.000 1.053 50 I CB 2.071 40.046 38.000 -0.041 0.000 1.241 50 I HN 0.606 nan 8.210 nan 0.000 0.421 51 G N 1.938 110.733 108.800 -0.009 0.000 2.938 51 G HA2 0.638 4.598 3.960 0.000 0.000 0.308 51 G HA3 0.638 4.598 3.960 0.000 0.000 0.308 51 G C -0.128 174.801 174.900 0.047 0.000 1.422 51 G CA 0.056 45.170 45.100 0.023 0.000 1.071 51 G HN 1.118 nan 8.290 nan 0.000 0.530 52 G N 1.702 110.542 108.800 0.065 0.000 4.103 52 G HA2 0.245 4.205 3.960 0.000 0.000 0.123 52 G HA3 0.245 4.205 3.960 0.000 0.000 0.123 52 G C -0.024 174.835 174.900 -0.068 0.000 1.189 52 G CA -0.423 44.677 45.100 0.000 0.000 1.111 52 G HN 0.354 nan 8.290 nan 0.000 0.399 53 F N 1.091 121.040 119.950 -0.001 0.000 2.472 53 F HA 0.730 5.257 4.527 -0.000 0.000 0.312 53 F C 0.655 176.454 175.800 -0.002 0.000 1.256 53 F CA 0.055 58.055 58.000 -0.000 0.000 1.275 53 F CB 0.535 39.536 39.000 0.002 0.000 1.228 53 F HN 0.209 nan 8.300 nan 0.000 0.567 54 I N -0.347 120.332 120.570 0.182 0.000 2.842 54 I HA 0.218 4.388 4.170 0.000 0.000 0.296 54 I C -1.650 174.519 176.117 0.086 0.000 1.538 54 I CA -0.861 60.494 61.300 0.092 0.000 0.994 54 I CB 1.921 39.941 38.000 0.034 0.000 1.372 54 I HN 0.447 nan 8.210 nan 0.000 0.478 55 K N 4.932 125.365 120.400 0.054 0.000 2.234 55 K HA 0.669 4.989 4.320 0.000 0.000 0.277 55 K C -1.221 175.384 176.600 0.008 0.000 1.038 55 K CA -0.505 55.807 56.287 0.042 0.000 0.888 55 K CB 2.097 34.619 32.500 0.036 0.000 1.091 55 K HN 0.280 nan 8.250 nan 0.000 0.467 56 V N 3.171 123.091 119.914 0.012 0.000 3.001 56 V HA 0.435 4.555 4.120 0.000 0.000 0.314 56 V C -0.658 175.415 176.094 -0.034 0.000 1.099 56 V CA -1.012 61.278 62.300 -0.017 0.000 0.989 56 V CB 2.272 34.103 31.823 0.013 0.000 1.040 56 V HN 0.708 nan 8.190 nan 0.000 0.434 57 R N 2.163 122.603 120.500 -0.100 0.000 2.407 57 R HA 0.482 4.822 4.340 0.000 0.000 0.303 57 R C -0.781 175.512 176.300 -0.012 0.000 0.981 57 R CA -0.683 55.327 56.100 -0.150 0.000 0.905 57 R CB 1.341 31.281 30.300 -0.600 0.000 1.099 57 R HN 0.522 nan 8.270 nan 0.000 0.459 58 Q N 3.057 122.880 119.800 0.037 0.000 2.390 58 Q HA 0.180 4.520 4.340 0.000 0.000 0.249 58 Q C -1.400 174.592 176.000 -0.012 0.000 0.996 58 Q CA -0.231 55.605 55.803 0.055 0.000 0.899 58 Q CB 0.912 29.693 28.738 0.071 0.000 1.216 58 Q HN 0.530 nan 8.270 nan 0.000 0.465 59 Y N 2.125 122.495 120.300 0.117 0.000 2.342 59 Y HA 0.208 4.758 4.550 0.000 0.000 0.338 59 Y C -0.233 175.711 175.900 0.074 0.000 0.965 59 Y CA -0.695 57.473 58.100 0.114 0.000 1.159 59 Y CB 1.196 39.708 38.460 0.087 0.000 1.157 59 Y HN 0.490 nan 8.280 nan 0.000 0.486 60 D N 1.534 122.049 120.400 0.192 0.000 2.326 60 D HA 0.356 4.996 4.640 0.000 0.000 0.251 60 D C -0.739 175.633 176.300 0.121 0.000 1.023 60 D CA -0.696 53.381 54.000 0.128 0.000 0.966 60 D CB 0.731 41.579 40.800 0.080 0.000 1.156 60 D HN 0.487 nan 8.370 nan 0.000 0.494 61 Q N -0.513 119.338 119.800 0.085 0.000 2.478 61 Q HA -0.153 4.187 4.340 0.000 0.000 0.286 61 Q C -0.754 175.286 176.000 0.066 0.000 1.299 61 Q CA 0.221 56.065 55.803 0.067 0.000 0.826 61 Q CB -1.406 27.368 28.738 0.060 0.000 1.199 61 Q HN 0.403 nan 8.270 nan 0.000 0.451 62 I N 1.358 121.967 120.570 0.065 0.000 2.342 62 I HA 0.231 4.401 4.170 0.000 0.000 0.291 62 I C 0.720 176.851 176.117 0.024 0.000 1.010 62 I CA -0.653 60.671 61.300 0.040 0.000 1.308 62 I CB 1.028 39.047 38.000 0.031 0.000 1.400 62 I HN 0.330 nan 8.210 nan 0.000 0.488 63 L N 7.717 128.949 121.223 0.014 0.000 2.319 63 L HA 0.412 4.752 4.340 0.000 0.000 0.280 63 L C -0.590 176.281 176.870 0.002 0.000 1.099 63 L CA -0.111 54.735 54.840 0.011 0.000 0.828 63 L CB 1.130 43.194 42.059 0.008 0.000 1.150 63 L HN 0.516 nan 8.230 nan 0.000 0.442 64 I N 4.579 125.154 120.570 0.008 0.000 2.498 64 I HA 0.269 4.440 4.170 0.000 0.000 0.290 64 I C -0.686 175.435 176.117 0.006 0.000 1.032 64 I CA -0.437 60.865 61.300 0.003 0.000 1.073 64 I CB 1.900 39.905 38.000 0.009 0.000 1.251 64 I HN 0.576 nan 8.210 nan 0.000 0.426 65 E N 8.330 128.525 120.200 -0.009 0.000 2.129 65 E HA 0.441 4.791 4.350 0.000 0.000 0.268 65 E C -1.141 175.437 176.600 -0.036 0.000 0.900 65 E CA -0.554 55.833 56.400 -0.022 0.000 0.755 65 E CB 2.430 32.109 29.700 -0.036 0.000 1.117 65 E HN 0.425 nan 8.360 nan 0.000 0.410 66 I N 1.933 122.480 120.570 -0.039 0.000 2.382 66 I HA 0.100 4.270 4.170 0.000 0.000 0.285 66 I C 0.480 176.512 176.117 -0.142 0.000 1.007 66 I CA -0.504 60.775 61.300 -0.035 0.000 1.142 66 I CB 1.429 39.458 38.000 0.047 0.000 1.289 66 I HN 0.770 nan 8.210 nan 0.000 0.453 67 C N 4.786 124.000 119.300 -0.143 0.000 4.252 67 C HA -0.232 4.228 4.460 0.000 0.000 0.285 67 C C 1.550 176.276 174.990 -0.441 0.000 1.466 67 C CA 1.141 60.038 59.018 -0.202 0.000 1.946 67 C CB -1.933 25.761 27.740 -0.076 0.000 1.366 67 C HN 1.268 nan 8.230 nan 0.000 0.783 68 G N -2.102 106.419 108.800 -0.465 0.000 2.545 68 G HA2 -0.066 3.894 3.960 0.000 0.000 0.195 68 G HA3 -0.066 3.894 3.960 0.000 0.000 0.195 68 G C -0.347 174.299 174.900 -0.424 0.000 1.009 68 G CA 0.238 45.073 45.100 -0.441 0.000 0.703 68 G HN 0.971 nan 8.290 nan 0.000 0.479 69 H N 1.600 120.671 119.070 0.003 0.000 2.525 69 H HA 0.643 5.199 4.556 0.000 0.000 0.339 69 H C 0.159 175.489 175.328 0.003 0.000 1.109 69 H CA -0.110 55.940 56.048 0.003 0.000 1.352 69 H CB 1.009 30.774 29.762 0.005 0.000 1.461 69 H HN 0.160 nan 8.280 nan 0.000 0.533 70 K N 1.694 122.162 120.400 0.113 0.000 2.172 70 K HA 0.704 5.025 4.320 0.000 0.000 0.276 70 K C -0.725 175.915 176.600 0.068 0.000 1.013 70 K CA -0.715 55.609 56.287 0.061 0.000 0.913 70 K CB 1.549 34.073 32.500 0.040 0.000 1.055 70 K HN 0.713 nan 8.250 nan 0.000 0.461 71 A N 3.321 126.171 122.820 0.049 0.000 2.574 71 A HA 0.625 4.945 4.320 0.000 0.000 0.297 71 A C -1.261 176.343 177.584 0.033 0.000 1.062 71 A CA -0.775 51.288 52.037 0.043 0.000 0.686 71 A CB 1.158 20.188 19.000 0.051 0.000 1.285 71 A HN 0.589 nan 8.150 nan 0.000 0.403 72 I N 0.964 121.553 120.570 0.030 0.000 2.569 72 I HA 0.790 4.960 4.170 0.000 0.000 0.296 72 I C 0.616 176.753 176.117 0.033 0.000 1.028 72 I CA -0.066 61.252 61.300 0.030 0.000 1.082 72 I CB 2.010 40.028 38.000 0.029 0.000 1.264 72 I HN 1.118 nan 8.210 nan 0.000 0.429 73 G N 2.708 111.532 108.800 0.040 0.000 2.323 73 G HA2 0.189 4.150 3.960 0.000 0.000 0.291 73 G HA3 0.189 4.150 3.960 0.000 0.000 0.291 73 G C -1.223 173.712 174.900 0.060 0.000 1.278 73 G CA -0.459 44.668 45.100 0.044 0.000 0.860 73 G HN 0.513 nan 8.290 nan 0.000 0.504 74 T N -0.810 113.781 114.554 0.060 0.000 2.767 74 T HA 0.593 4.943 4.350 0.000 0.000 0.288 74 T C -0.131 174.614 174.700 0.075 0.000 0.963 74 T CA 0.219 62.367 62.100 0.079 0.000 1.019 74 T CB 0.631 69.545 68.868 0.076 0.000 0.923 74 T HN 1.952 nan 8.240 nan 0.000 0.468 75 V N 5.602 125.577 119.914 0.101 0.000 2.656 75 V HA 0.767 4.887 4.120 0.000 0.000 0.307 75 V C -1.455 174.715 176.094 0.126 0.000 1.051 75 V CA -1.078 61.274 62.300 0.087 0.000 0.893 75 V CB 1.458 33.316 31.823 0.059 0.000 0.999 75 V HN 0.712 nan 8.190 nan 0.000 0.426 76 L N 5.625 126.900 121.223 0.087 0.000 2.343 76 L HA 0.674 5.015 4.340 0.000 0.000 0.275 76 L C 0.096 177.009 176.870 0.071 0.000 1.056 76 L CA -0.399 54.492 54.840 0.085 0.000 0.804 76 L CB 1.609 43.696 42.059 0.047 0.000 1.203 76 L HN 0.624 nan 8.230 nan 0.000 0.440 77 V N 2.120 122.077 119.914 0.070 0.000 2.376 77 V HA 0.891 5.011 4.120 0.000 0.000 0.287 77 V C 0.344 176.424 176.094 -0.023 0.000 1.015 77 V CA -0.227 62.089 62.300 0.026 0.000 0.834 77 V CB 1.085 32.935 31.823 0.045 0.000 1.001 77 V HN 0.930 nan 8.190 nan 0.000 0.428 78 G N 5.239 114.024 108.800 -0.025 0.000 2.827 78 G HA2 0.634 4.594 3.960 0.000 0.000 0.296 78 G HA3 0.634 4.594 3.960 0.000 0.000 0.296 78 G C -3.069 171.813 174.900 -0.030 0.000 1.362 78 G CA -1.122 43.957 45.100 -0.034 0.000 0.809 78 G HN 0.373 nan 8.290 nan 0.000 0.522 79 P HA 0.203 nan 4.420 nan 0.000 0.226 79 P C 0.001 177.289 177.300 -0.020 0.000 1.783 79 P CA 0.159 63.246 63.100 -0.022 0.000 0.980 79 P CB 0.104 31.794 31.700 -0.018 0.000 1.967 80 T N 1.848 116.389 114.554 -0.021 0.000 2.909 80 T HA 0.372 4.722 4.350 0.000 0.000 0.286 80 T C -1.605 173.083 174.700 -0.020 0.000 1.002 80 T CA -2.260 59.827 62.100 -0.022 0.000 1.074 80 T CB 0.821 69.676 68.868 -0.022 0.000 0.984 80 T HN 0.015 nan 8.240 nan 0.000 0.495 81 P HA 0.236 nan 4.420 nan 0.000 0.245 81 P C -0.092 177.198 177.300 -0.017 0.000 1.203 81 P CA 0.167 63.256 63.100 -0.018 0.000 0.792 81 P CB 0.333 32.023 31.700 -0.017 0.000 0.997 82 V N -0.185 119.717 119.914 -0.019 0.000 3.087 82 V HA 0.423 4.543 4.120 0.000 0.000 0.306 82 V C -1.585 174.498 176.094 -0.018 0.000 1.187 82 V CA -1.112 61.178 62.300 -0.017 0.000 0.999 82 V CB 2.449 34.262 31.823 -0.017 0.000 1.049 82 V HN -0.204 nan 8.190 nan 0.000 0.431 83 N N 4.116 122.806 118.700 -0.016 0.000 2.472 83 N HA 0.569 5.309 4.740 0.000 0.000 0.277 83 N C -0.970 174.532 175.510 -0.013 0.000 1.081 83 N CA 0.113 53.154 53.050 -0.015 0.000 0.973 83 N CB 1.523 40.001 38.487 -0.015 0.000 1.105 83 N HN 0.567 nan 8.380 nan 0.000 0.470 84 I N 2.681 123.244 120.570 -0.012 0.000 2.466 84 I HA 0.315 4.485 4.170 0.000 0.000 0.289 84 I C -0.393 175.721 176.117 -0.005 0.000 1.026 84 I CA -0.540 60.754 61.300 -0.011 0.000 1.078 84 I CB 2.047 40.038 38.000 -0.016 0.000 1.249 84 I HN 0.215 nan 8.210 nan 0.000 0.429 85 I N 5.481 126.049 120.570 -0.002 0.000 2.330 85 I HA 0.386 4.557 4.170 0.000 0.000 0.286 85 I C 0.792 176.910 176.117 0.003 0.000 1.025 85 I CA -0.003 61.300 61.300 0.004 0.000 1.197 85 I CB 0.670 38.676 38.000 0.010 0.000 1.358 85 I HN 0.642 nan 8.210 nan 0.000 0.467 86 G N 5.535 114.337 108.800 0.003 0.000 2.535 86 G HA2 0.347 4.307 3.960 0.000 0.000 0.303 86 G HA3 0.347 4.307 3.960 0.000 0.000 0.303 86 G C 0.947 175.850 174.900 0.005 0.000 1.237 86 G CA -0.527 44.574 45.100 0.001 0.000 0.986 86 G HN 0.589 nan 8.290 nan 0.000 0.494 87 R N 0.241 120.744 120.500 0.004 0.000 2.139 87 R HA -0.176 4.165 4.340 0.000 0.000 0.243 87 R C 2.372 178.678 176.300 0.010 0.000 1.145 87 R CA 1.542 57.646 56.100 0.006 0.000 0.976 87 R CB -0.336 29.967 30.300 0.005 0.000 0.866 87 R HN 0.727 nan 8.270 nan 0.000 0.449 88 N N 1.616 120.324 118.700 0.013 0.000 2.137 88 N HA -0.217 4.523 4.740 0.000 0.000 0.190 88 N C 1.594 177.116 175.510 0.019 0.000 1.017 88 N CA 1.652 54.712 53.050 0.017 0.000 0.859 88 N CB -0.410 38.090 38.487 0.021 0.000 1.002 88 N HN 0.320 nan 8.380 nan 0.000 0.428 89 L N -0.281 120.954 121.223 0.019 0.000 2.298 89 L HA 0.197 4.538 4.340 0.000 0.000 0.209 89 L C 2.510 179.393 176.870 0.022 0.000 1.084 89 L CA 0.016 54.870 54.840 0.023 0.000 0.816 89 L CB -0.183 41.893 42.059 0.027 0.000 0.967 89 L HN 0.001 nan 8.230 nan 0.000 0.460 90 L N 0.062 121.296 121.223 0.017 0.000 2.083 90 L HA -0.197 4.143 4.340 0.000 0.000 0.209 90 L C 2.825 179.698 176.870 0.006 0.000 1.083 90 L CA 1.932 56.780 54.840 0.014 0.000 0.752 90 L CB -0.930 41.136 42.059 0.011 0.000 0.899 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.678 110.880 114.554 0.006 0.000 2.821 91 T HA -0.232 4.118 4.350 0.000 0.000 0.267 91 T C 1.787 176.485 174.700 -0.003 0.000 1.046 91 T CA 1.030 63.131 62.100 0.002 0.000 1.139 91 T CB -0.222 68.649 68.868 0.005 0.000 0.871 91 T HN 0.362 nan 8.240 nan 0.000 0.454 92 Q N -0.115 119.686 119.800 0.002 0.000 2.172 92 Q HA 0.159 4.499 4.340 0.000 0.000 0.200 92 Q C 1.877 177.869 176.000 -0.014 0.000 0.964 92 Q CA 0.785 56.589 55.803 0.002 0.000 0.855 92 Q CB -0.163 28.585 28.738 0.016 0.000 0.918 92 Q HN 0.440 nan 8.270 nan 0.000 0.444 93 I N -0.291 120.271 120.570 -0.013 0.000 3.564 93 I HA 0.008 4.178 4.170 0.000 0.000 0.294 93 I C 1.016 177.068 176.117 -0.108 0.000 1.289 93 I CA 0.708 61.975 61.300 -0.055 0.000 1.325 93 I CB -0.148 37.866 38.000 0.023 0.000 1.039 93 I HN 0.309 nan 8.210 nan 0.000 0.474 94 G N 0.777 109.540 108.800 -0.062 0.000 2.225 94 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 94 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 94 G C 0.614 175.487 174.900 -0.045 0.000 1.024 94 G CA 0.238 45.303 45.100 -0.057 0.000 0.784 94 G HN 0.734 nan 8.290 nan 0.000 0.507 95 A N -1.013 121.790 122.820 -0.029 0.000 2.406 95 A HA 0.765 5.086 4.320 0.000 0.000 0.243 95 A C 0.674 178.258 177.584 -0.000 0.000 1.082 95 A CA 1.293 53.324 52.037 -0.011 0.000 0.786 95 A CB 0.818 19.820 19.000 0.002 0.000 1.029 95 A HN 1.027 nan 8.150 nan 0.000 0.495 96 T N 0.189 114.748 114.554 0.009 0.000 2.894 96 T HA 0.477 4.827 4.350 0.000 0.000 0.309 96 T C -1.618 173.104 174.700 0.036 0.000 1.208 96 T CA -0.365 61.748 62.100 0.021 0.000 1.016 96 T CB 1.050 69.927 68.868 0.016 0.000 1.192 96 T HN 0.673 nan 8.240 nan 0.000 0.491 97 L N 3.365 124.623 121.223 0.057 0.000 2.296 97 L HA 0.677 5.017 4.340 0.000 0.000 0.286 97 L C -0.672 176.286 176.870 0.148 0.000 1.023 97 L CA -0.264 54.631 54.840 0.092 0.000 0.812 97 L CB 0.841 42.954 42.059 0.089 0.000 1.223 97 L HN 0.652 nan 8.230 nan 0.000 0.421 98 N N 4.565 123.364 118.700 0.165 0.000 2.346 98 N HA 0.761 5.502 4.740 0.000 0.000 0.289 98 N C -1.402 174.271 175.510 0.272 0.000 1.027 98 N CA -0.400 52.744 53.050 0.157 0.000 0.864 98 N CB 1.609 40.141 38.487 0.075 0.000 1.370 98 N HN 0.492 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574