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 2qao_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.537 176.300 0.394 0.000 1.140 1 M CA 0.000 55.438 55.300 0.231 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 Y N 0.043 120.362 120.300 0.031 0.000 2.598 2 Y HA 0.949 5.499 4.550 -0.000 0.000 0.340 2 Y C 0.142 176.073 175.900 0.052 0.000 1.038 2 Y CA -0.829 57.298 58.100 0.045 0.000 1.100 2 Y CB 2.274 40.761 38.460 0.044 0.000 1.281 2 Y HN 0.868 nan 8.280 nan 0.000 0.488 3 A N 0.315 123.239 122.820 0.173 0.000 2.536 3 A HA 0.909 5.229 4.320 -0.000 0.000 0.293 3 A C -1.924 175.792 177.584 0.220 0.000 1.119 3 A CA -0.445 51.685 52.037 0.156 0.000 0.654 3 A CB 1.224 20.264 19.000 0.067 0.000 1.291 3 A HN 1.064 nan 8.150 nan 0.000 0.439 4 V N -2.049 118.050 119.914 0.307 0.000 2.903 4 V HA 0.799 4.919 4.120 -0.000 0.000 0.289 4 V C -1.147 175.249 176.094 0.503 0.000 1.355 4 V CA -0.660 61.849 62.300 0.348 0.000 0.953 4 V CB 0.600 32.545 31.823 0.205 0.000 1.102 4 V HN 2.273 nan 8.190 nan 0.000 0.435 5 F N 0.776 120.735 119.950 0.014 0.000 2.725 5 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 5 F C -0.874 174.891 175.800 -0.058 0.000 1.121 5 F CA -1.322 56.665 58.000 -0.022 0.000 0.978 5 F CB 1.716 40.656 39.000 -0.100 0.000 1.274 5 F HN 0.691 nan 8.300 nan 0.000 0.440 6 Q N 2.576 122.336 119.800 -0.066 0.000 2.337 6 Q HA 0.327 4.667 4.340 -0.000 0.000 0.255 6 Q C 0.697 176.547 176.000 -0.250 0.000 1.205 6 Q CA 0.822 56.541 55.803 -0.139 0.000 0.902 6 Q CB 0.785 29.522 28.738 -0.000 0.000 1.433 6 Q HN 0.860 nan 8.270 nan 0.000 0.471 7 S N 2.422 117.879 115.700 -0.405 0.000 2.341 7 S HA 0.029 4.499 4.470 -0.000 0.000 0.204 7 S C 1.377 175.928 174.600 -0.081 0.000 1.038 7 S CA 0.637 58.631 58.200 -0.342 0.000 1.013 7 S CB -0.847 62.245 63.200 -0.180 0.000 0.994 7 S HN 0.618 nan 8.310 nan 0.000 0.430 8 G N -0.193 108.586 108.800 -0.034 0.000 2.808 8 G HA2 0.481 4.441 3.960 -0.000 0.000 0.210 8 G HA3 0.481 4.441 3.960 -0.000 0.000 0.210 8 G C 1.059 175.957 174.900 -0.003 0.000 1.177 8 G CA 0.383 45.490 45.100 0.012 0.000 0.853 8 G HN 0.876 nan 8.290 nan 0.000 0.625 9 G N -0.762 108.022 108.800 -0.026 0.000 3.738 9 G HA2 0.416 4.376 3.960 -0.000 0.000 0.241 9 G HA3 0.416 4.376 3.960 -0.000 0.000 0.241 9 G C -0.002 174.855 174.900 -0.071 0.000 1.068 9 G CA -0.179 44.904 45.100 -0.029 0.000 0.899 9 G HN 0.360 nan 8.290 nan 0.000 0.519 10 K N 0.477 120.800 120.400 -0.129 0.000 2.350 10 K HA 0.681 5.001 4.320 -0.000 0.000 0.241 10 K C -0.062 176.319 176.600 -0.365 0.000 0.994 10 K CA -0.620 55.528 56.287 -0.231 0.000 0.839 10 K CB 1.532 33.859 32.500 -0.287 0.000 1.244 10 K HN 0.111 nan 8.250 nan 0.000 0.443 11 Q N 0.288 119.846 119.800 -0.403 0.000 2.173 11 Q HA 0.495 4.835 4.340 -0.000 0.000 0.186 11 Q C -0.849 174.720 176.000 -0.719 0.000 1.018 11 Q CA -0.739 54.814 55.803 -0.416 0.000 1.064 11 Q CB 0.826 29.457 28.738 -0.178 0.000 1.130 11 Q HN 0.512 nan 8.270 nan 0.000 0.553 12 H N -0.827 118.070 119.070 -0.288 0.000 3.129 12 H HA 0.212 4.768 4.556 -0.000 0.000 0.342 12 H C -1.314 174.034 175.328 0.033 0.000 1.092 12 H CA -0.535 55.407 56.048 -0.177 0.000 1.310 12 H CB 1.325 30.892 29.762 -0.325 0.000 1.932 12 H HN 0.281 nan 8.280 nan 0.000 0.507 13 R N 3.389 123.957 120.500 0.113 0.000 3.956 13 R HA 0.248 4.588 4.340 -0.000 0.000 0.237 13 R C -0.659 175.634 176.300 -0.011 0.000 1.552 13 R CA -0.255 55.862 56.100 0.029 0.000 1.529 13 R CB -0.005 30.248 30.300 -0.078 0.000 1.376 13 R HN 0.346 nan 8.270 nan 0.000 0.733 14 V N 1.430 121.412 119.914 0.113 0.000 2.904 14 V HA 0.393 4.513 4.120 -0.000 0.000 0.305 14 V C 0.010 176.100 176.094 -0.007 0.000 1.067 14 V CA -0.047 62.291 62.300 0.064 0.000 1.044 14 V CB 1.872 33.789 31.823 0.157 0.000 1.050 14 V HN 0.727 nan 8.190 nan 0.000 0.475 15 S N 3.834 119.523 115.700 -0.018 0.000 2.751 15 S HA 0.560 5.030 4.470 -0.000 0.000 0.310 15 S C -0.555 174.051 174.600 0.010 0.000 1.128 15 S CA -0.835 57.361 58.200 -0.007 0.000 0.931 15 S CB 1.601 64.791 63.200 -0.018 0.000 1.177 15 S HN 0.745 nan 8.310 nan 0.000 0.530 16 E N 0.567 120.780 120.200 0.021 0.000 2.265 16 E HA 0.407 4.757 4.350 -0.000 0.000 0.272 16 E C 1.004 177.614 176.600 0.018 0.000 1.067 16 E CA 1.198 57.609 56.400 0.018 0.000 0.900 16 E CB 0.591 30.305 29.700 0.022 0.000 1.017 16 E HN 1.033 nan 8.360 nan 0.000 0.431 17 G N 4.088 112.898 108.800 0.017 0.000 3.047 17 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.203 17 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.203 17 G C 0.029 174.940 174.900 0.018 0.000 1.444 17 G CA -0.072 45.038 45.100 0.017 0.000 1.020 17 G HN 0.587 nan 8.290 nan 0.000 0.563 18 Q N 1.762 121.570 119.800 0.014 0.000 2.320 18 Q HA 0.417 4.757 4.340 -0.000 0.000 0.311 18 Q C 0.050 176.060 176.000 0.017 0.000 1.083 18 Q CA 0.988 56.798 55.803 0.011 0.000 1.001 18 Q CB 0.390 29.129 28.738 0.001 0.000 1.074 18 Q HN 0.477 nan 8.270 nan 0.000 0.379 19 T N 2.712 117.277 114.554 0.020 0.000 2.845 19 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 19 T C -0.380 174.328 174.700 0.013 0.000 0.980 19 T CA -0.610 61.507 62.100 0.028 0.000 1.071 19 T CB 0.661 69.553 68.868 0.039 0.000 0.941 19 T HN 0.486 nan 8.240 nan 0.000 0.487 20 V N 5.151 125.065 119.914 0.001 0.000 3.074 20 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 20 V C -0.153 175.915 176.094 -0.042 0.000 1.117 20 V CA -1.374 60.886 62.300 -0.066 0.000 1.014 20 V CB 2.092 33.798 31.823 -0.195 0.000 1.057 20 V HN 1.019 nan 8.190 nan 0.000 0.438 21 R N 1.700 122.159 120.500 -0.067 0.000 2.670 21 R HA 0.908 5.248 4.340 -0.000 0.000 0.289 21 R C -1.559 174.730 176.300 -0.018 0.000 0.965 21 R CA -0.732 55.394 56.100 0.043 0.000 0.899 21 R CB 1.574 31.956 30.300 0.136 0.000 1.173 21 R HN 0.630 nan 8.270 nan 0.000 0.456 22 L N -0.214 121.043 121.223 0.057 0.000 2.183 22 L HA 0.528 4.868 4.340 -0.000 0.000 0.253 22 L C -0.183 176.760 176.870 0.122 0.000 1.048 22 L CA -1.583 53.293 54.840 0.060 0.000 0.890 22 L CB 1.151 43.207 42.059 -0.006 0.000 1.476 22 L HN 0.502 nan 8.230 nan 0.000 0.455 23 E N 1.702 121.961 120.200 0.099 0.000 2.351 23 E HA -0.008 4.342 4.350 -0.000 0.000 0.266 23 E C -0.426 176.213 176.600 0.065 0.000 1.031 23 E CA -0.032 56.428 56.400 0.100 0.000 0.911 23 E CB 0.758 30.503 29.700 0.075 0.000 0.986 23 E HN 0.386 nan 8.360 nan 0.000 0.446 24 K N 3.878 124.309 120.400 0.053 0.000 2.447 24 K HA -0.205 4.115 4.320 -0.000 0.000 0.240 24 K C -0.557 175.979 176.600 -0.106 0.000 1.205 24 K CA 0.147 56.382 56.287 -0.087 0.000 1.202 24 K CB -0.018 32.398 32.500 -0.140 0.000 0.801 24 K HN 0.288 nan 8.250 nan 0.000 0.531 25 L N 4.135 125.300 121.223 -0.095 0.000 2.305 25 L HA 0.102 4.442 4.340 -0.000 0.000 0.281 25 L C 0.548 177.365 176.870 -0.089 0.000 1.085 25 L CA 0.268 55.095 54.840 -0.021 0.000 0.813 25 L CB 1.256 43.373 42.059 0.097 0.000 1.157 25 L HN 0.642 nan 8.230 nan 0.000 0.436 26 D N 4.843 125.207 120.400 -0.060 0.000 2.545 26 D HA 0.174 4.814 4.640 -0.000 0.000 0.227 26 D C -0.420 175.878 176.300 -0.002 0.000 1.150 26 D CA 0.068 54.032 54.000 -0.059 0.000 1.046 26 D CB 0.018 40.781 40.800 -0.062 0.000 1.098 26 D HN 0.128 nan 8.370 nan 0.000 0.502 27 I N 1.169 121.776 120.570 0.063 0.000 2.802 27 I HA 0.319 4.489 4.170 -0.000 0.000 0.298 27 I C 0.610 176.794 176.117 0.113 0.000 1.176 27 I CA -1.203 60.139 61.300 0.069 0.000 1.025 27 I CB 1.252 39.285 38.000 0.055 0.000 1.243 27 I HN 0.115 nan 8.210 nan 0.000 0.424 28 A N 3.191 126.025 122.820 0.023 0.000 2.567 28 A HA 0.150 4.470 4.320 -0.000 0.000 0.236 28 A C 1.304 178.815 177.584 -0.121 0.000 1.088 28 A CA 0.668 52.685 52.037 -0.033 0.000 0.776 28 A CB -0.226 18.750 19.000 -0.040 0.000 1.033 28 A HN 0.855 nan 8.150 nan 0.000 0.513 29 T N 0.334 114.764 114.554 -0.207 0.000 2.881 29 T HA 0.092 4.442 4.350 -0.000 0.000 0.270 29 T C 1.004 175.602 174.700 -0.170 0.000 1.068 29 T CA 1.663 63.578 62.100 -0.307 0.000 1.131 29 T CB -0.146 68.584 68.868 -0.230 0.000 0.871 29 T HN 1.194 nan 8.240 nan 0.000 0.479 30 G N 1.061 109.801 108.800 -0.100 0.000 3.712 30 G HA2 0.516 4.476 3.960 -0.000 0.000 0.327 30 G HA3 0.516 4.476 3.960 -0.000 0.000 0.327 30 G C -0.973 173.902 174.900 -0.041 0.000 1.566 30 G CA -0.318 44.747 45.100 -0.059 0.000 0.953 30 G HN 0.048 nan 8.290 nan 0.000 0.488 31 E N 0.679 120.860 120.200 -0.031 0.000 2.408 31 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 31 E C -0.936 175.649 176.600 -0.025 0.000 0.935 31 E CA -0.509 55.874 56.400 -0.028 0.000 0.775 31 E CB 2.292 31.973 29.700 -0.031 0.000 1.277 31 E HN 0.152 nan 8.360 nan 0.000 0.455 32 T N 1.656 116.188 114.554 -0.037 0.000 2.738 32 T HA 0.294 4.644 4.350 -0.000 0.000 0.298 32 T C 0.119 174.765 174.700 -0.090 0.000 0.962 32 T CA -0.515 61.557 62.100 -0.046 0.000 0.972 32 T CB 0.206 69.049 68.868 -0.042 0.000 0.928 32 T HN 0.288 nan 8.240 nan 0.000 0.474 33 V N 1.755 121.595 119.914 -0.124 0.000 2.465 33 V HA 0.571 4.691 4.120 -0.000 0.000 0.279 33 V C -0.089 175.759 176.094 -0.411 0.000 1.045 33 V CA -0.892 61.239 62.300 -0.283 0.000 0.938 33 V CB 1.043 32.657 31.823 -0.347 0.000 0.986 33 V HN 0.763 nan 8.190 nan 0.000 0.467 34 E N 3.902 123.838 120.200 -0.440 0.000 2.175 34 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 34 E C -1.561 174.738 176.600 -0.501 0.000 0.969 34 E CA -0.351 55.836 56.400 -0.355 0.000 0.796 34 E CB 1.818 31.404 29.700 -0.189 0.000 1.104 34 E HN 0.729 nan 8.360 nan 0.000 0.395 35 F N 1.526 121.418 119.950 -0.096 0.000 2.366 35 F HA 0.299 4.826 4.527 -0.000 0.000 0.357 35 F C 0.517 176.238 175.800 -0.132 0.000 1.107 35 F CA -0.630 57.308 58.000 -0.102 0.000 1.208 35 F CB 1.109 39.990 39.000 -0.198 0.000 1.464 35 F HN 0.522 nan 8.300 nan 0.000 0.501 36 A N 1.506 124.341 122.820 0.025 0.000 3.019 36 A HA 0.437 4.757 4.320 -0.000 0.000 0.262 36 A C 0.527 178.085 177.584 -0.043 0.000 1.509 36 A CA -0.038 51.994 52.037 -0.009 0.000 1.159 36 A CB -0.556 18.429 19.000 -0.026 0.000 1.042 36 A HN 0.554 nan 8.150 nan 0.000 0.641 37 E N -0.733 119.438 120.200 -0.047 0.000 2.968 37 E HA 0.184 4.534 4.350 -0.000 0.000 0.202 37 E C -0.152 176.439 176.600 -0.016 0.000 0.979 37 E CA -0.255 55.982 56.400 -0.271 0.000 1.192 37 E CB 0.684 30.096 29.700 -0.480 0.000 1.059 37 E HN 0.242 nan 8.360 nan 0.000 0.470 38 V N 1.697 121.677 119.914 0.109 0.000 2.843 38 V HA 0.077 4.197 4.120 -0.000 0.000 0.305 38 V C 0.483 176.751 176.094 0.289 0.000 1.065 38 V CA 0.191 62.605 62.300 0.190 0.000 1.116 38 V CB 0.529 32.410 31.823 0.095 0.000 0.968 38 V HN 0.483 nan 8.190 nan 0.000 0.487 39 L N 4.630 126.021 121.223 0.280 0.000 3.014 39 L HA 0.639 4.979 4.340 -0.000 0.000 0.263 39 L C 0.069 177.027 176.870 0.145 0.000 1.207 39 L CA 0.091 55.068 54.840 0.227 0.000 1.017 39 L CB -0.038 42.148 42.059 0.212 0.000 1.360 39 L HN 0.643 nan 8.230 nan 0.000 0.560 40 M N 1.533 121.219 119.600 0.145 0.000 2.525 40 M HA 0.386 4.866 4.480 -0.000 0.000 0.286 40 M C -2.387 173.993 176.300 0.132 0.000 1.019 40 M CA -0.294 55.079 55.300 0.122 0.000 0.865 40 M CB 2.246 34.923 32.600 0.129 0.000 1.851 40 M HN -0.049 nan 8.290 nan 0.000 0.544 41 I N 1.874 122.506 120.570 0.102 0.000 2.785 41 I HA 0.639 4.809 4.170 -0.000 0.000 0.302 41 I C 0.574 176.730 176.117 0.065 0.000 1.069 41 I CA -0.392 60.969 61.300 0.102 0.000 1.045 41 I CB 1.276 39.316 38.000 0.067 0.000 1.236 41 I HN 0.925 nan 8.210 nan 0.000 0.429 42 A N 5.108 127.974 122.820 0.077 0.000 1.991 42 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 42 A C 1.018 178.574 177.584 -0.046 0.000 1.487 42 A CA 1.261 53.262 52.037 -0.060 0.000 0.603 42 A CB -0.693 18.288 19.000 -0.032 0.000 1.112 42 A HN 1.024 nan 8.150 nan 0.000 0.492 43 N N -1.150 117.547 118.700 -0.005 0.000 1.352 43 N HA -0.266 4.474 4.740 -0.000 0.000 0.096 43 N C 1.179 176.674 175.510 -0.026 0.000 0.792 43 N CA 1.730 54.778 53.050 -0.004 0.000 0.831 43 N CB -1.519 36.972 38.487 0.007 0.000 0.865 43 N HN 0.920 nan 8.380 nan 0.000 0.716 44 G N -0.016 108.774 108.800 -0.016 0.000 2.484 44 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 44 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 44 G C 0.505 175.387 174.900 -0.031 0.000 1.219 44 G CA 1.448 46.535 45.100 -0.021 0.000 0.791 44 G HN 0.827 nan 8.290 nan 0.000 0.550 45 E N 1.571 121.756 120.200 -0.025 0.000 2.133 45 E HA 0.205 4.555 4.350 -0.000 0.000 0.274 45 E C -0.319 176.263 176.600 -0.031 0.000 0.930 45 E CA -0.498 55.885 56.400 -0.028 0.000 0.770 45 E CB 1.097 30.787 29.700 -0.016 0.000 1.104 45 E HN 0.618 nan 8.360 nan 0.000 0.403 46 E N 2.309 122.480 120.200 -0.048 0.000 2.406 46 E HA 0.041 4.391 4.350 -0.000 0.000 0.247 46 E C -0.083 176.509 176.600 -0.013 0.000 1.160 46 E CA -0.157 56.215 56.400 -0.047 0.000 0.950 46 E CB 0.056 29.714 29.700 -0.070 0.000 0.993 46 E HN 0.040 nan 8.360 nan 0.000 0.472 47 V N 4.802 124.719 119.914 0.005 0.000 1.956 47 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 47 V C 0.465 176.577 176.094 0.030 0.000 1.615 47 V CA -0.178 62.133 62.300 0.018 0.000 1.558 47 V CB -1.644 30.196 31.823 0.028 0.000 1.529 47 V HN 0.587 nan 8.190 nan 0.000 0.505 48 K N 2.715 123.127 120.400 0.021 0.000 2.382 48 K HA 0.331 4.651 4.320 -0.000 0.000 0.286 48 K C 0.010 176.622 176.600 0.021 0.000 1.062 48 K CA -0.408 55.895 56.287 0.026 0.000 1.000 48 K CB 0.119 32.628 32.500 0.015 0.000 0.954 48 K HN 0.571 nan 8.250 nan 0.000 0.470 49 I N 0.821 121.409 120.570 0.029 0.000 2.845 49 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 49 I C 1.186 177.295 176.117 -0.013 0.000 1.202 49 I CA 0.202 61.511 61.300 0.015 0.000 1.406 49 I CB 0.490 38.505 38.000 0.023 0.000 1.383 49 I HN 0.759 nan 8.210 nan 0.000 0.549 50 G N 5.683 114.475 108.800 -0.012 0.000 2.443 50 G HA2 0.142 4.102 3.960 -0.000 0.000 0.219 50 G HA3 0.142 4.102 3.960 -0.000 0.000 0.219 50 G C 0.625 175.500 174.900 -0.042 0.000 1.131 50 G CA 0.845 45.933 45.100 -0.021 0.000 0.775 50 G HN 0.860 nan 8.290 nan 0.000 0.547 51 V N -4.255 115.628 119.914 -0.053 0.000 3.001 51 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 51 V C -2.858 173.132 176.094 -0.173 0.000 1.099 51 V CA -3.317 58.928 62.300 -0.091 0.000 0.989 51 V CB 1.827 33.617 31.823 -0.055 0.000 1.040 51 V HN -0.148 nan 8.190 nan 0.000 0.434 52 P HA -0.003 nan 4.420 nan 0.000 0.252 52 P C -0.518 176.314 177.300 -0.780 0.000 1.126 52 P CA 0.922 63.534 63.100 -0.813 0.000 0.777 52 P CB -0.648 30.543 31.700 -0.848 0.000 0.711 53 F N -0.797 119.180 119.950 0.045 0.000 2.170 53 F HA -0.260 4.267 4.527 -0.000 0.000 0.315 53 F C 0.428 176.253 175.800 0.043 0.000 0.130 53 F CA -0.081 57.951 58.000 0.053 0.000 0.904 53 F CB -1.382 37.655 39.000 0.062 0.000 4.095 53 F HN 0.232 nan 8.300 nan 0.000 0.165 54 V N 1.595 121.667 119.914 0.263 0.000 2.628 54 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 54 V C 0.395 176.571 176.094 0.136 0.000 1.045 54 V CA 0.008 62.397 62.300 0.147 0.000 0.905 54 V CB 1.578 33.464 31.823 0.105 0.000 0.997 54 V HN 0.852 nan 8.190 nan 0.000 0.436 55 D N 4.140 124.598 120.400 0.097 0.000 2.269 55 D HA -0.110 4.530 4.640 -0.000 0.000 0.191 55 D C 1.256 177.594 176.300 0.063 0.000 1.007 55 D CA 1.985 56.031 54.000 0.077 0.000 0.855 55 D CB -0.891 39.941 40.800 0.053 0.000 0.979 55 D HN 0.723 nan 8.370 nan 0.000 0.452 56 G N -1.044 107.786 108.800 0.050 0.000 2.873 56 G HA2 0.397 4.357 3.960 -0.000 0.000 0.170 56 G HA3 0.397 4.357 3.960 -0.000 0.000 0.170 56 G C 0.622 175.545 174.900 0.038 0.000 1.608 56 G CA 0.128 45.249 45.100 0.035 0.000 1.084 56 G HN 1.034 nan 8.290 nan 0.000 0.563 57 G N -2.108 106.708 108.800 0.027 0.000 2.686 57 G HA2 0.186 4.146 3.960 -0.000 0.000 0.211 57 G HA3 0.186 4.146 3.960 -0.000 0.000 0.211 57 G C -0.343 174.562 174.900 0.008 0.000 0.829 57 G CA 0.157 45.270 45.100 0.022 0.000 0.993 57 G HN 1.626 nan 8.290 nan 0.000 0.330 58 V N 6.018 125.927 119.914 -0.009 0.000 2.276 58 V HA 0.510 4.630 4.120 -0.000 0.000 0.268 58 V C 0.775 176.846 176.094 -0.038 0.000 1.032 58 V CA -1.198 61.088 62.300 -0.023 0.000 0.810 58 V CB 0.272 32.078 31.823 -0.029 0.000 1.060 58 V HN 0.615 nan 8.190 nan 0.000 0.446 59 I N 6.429 126.962 120.570 -0.060 0.000 2.752 59 I HA 0.108 4.278 4.170 -0.000 0.000 0.286 59 I C 0.788 176.884 176.117 -0.036 0.000 1.180 59 I CA 0.723 61.965 61.300 -0.096 0.000 1.404 59 I CB 0.007 37.831 38.000 -0.293 0.000 1.389 59 I HN 0.441 nan 8.210 nan 0.000 0.549 60 K N 5.406 125.787 120.400 -0.032 0.000 2.095 60 K HA 0.893 5.213 4.320 -0.000 0.000 0.252 60 K C -0.471 176.139 176.600 0.016 0.000 0.977 60 K CA -0.725 55.546 56.287 -0.027 0.000 0.900 60 K CB 2.052 34.530 32.500 -0.036 0.000 1.060 60 K HN 0.746 nan 8.250 nan 0.000 0.449 61 A N 1.404 124.239 122.820 0.025 0.000 2.586 61 A HA 0.394 4.714 4.320 -0.000 0.000 0.291 61 A C -1.806 175.805 177.584 0.046 0.000 1.062 61 A CA -0.664 51.412 52.037 0.064 0.000 0.666 61 A CB 1.569 20.663 19.000 0.156 0.000 1.281 61 A HN 0.616 nan 8.150 nan 0.000 0.421 62 E N -0.068 120.162 120.200 0.051 0.000 2.207 62 E HA 0.555 4.905 4.350 -0.000 0.000 0.270 62 E C -0.518 176.118 176.600 0.060 0.000 0.927 62 E CA -0.406 56.015 56.400 0.035 0.000 0.799 62 E CB 1.745 31.457 29.700 0.019 0.000 1.172 62 E HN 1.296 nan 8.360 nan 0.000 0.404 63 V N 2.404 122.348 119.914 0.049 0.000 2.370 63 V HA 0.248 4.368 4.120 -0.000 0.000 0.257 63 V C 0.106 176.218 176.094 0.030 0.000 1.064 63 V CA -0.731 61.610 62.300 0.068 0.000 0.975 63 V CB 0.492 32.355 31.823 0.068 0.000 1.067 63 V HN 0.448 nan 8.190 nan 0.000 0.485 64 V N 4.849 124.798 119.914 0.059 0.000 2.052 64 V HA 0.621 4.741 4.120 -0.000 0.000 0.281 64 V C 1.090 177.206 176.094 0.037 0.000 1.668 64 V CA 0.346 62.671 62.300 0.043 0.000 1.621 64 V CB -1.536 30.326 31.823 0.064 0.000 1.488 64 V HN 1.851 nan 8.190 nan 0.000 0.513 65 A N 1.366 124.166 122.820 -0.034 0.000 2.435 65 A HA -0.120 4.200 4.320 -0.000 0.000 0.686 65 A C 0.241 177.805 177.584 -0.033 0.000 0.138 65 A CA 0.022 52.007 52.037 -0.087 0.000 0.025 65 A CB -0.842 18.139 19.000 -0.032 0.000 3.974 65 A HN 0.725 nan 8.150 nan 0.000 0.548 66 H N 0.526 119.513 119.070 -0.138 0.000 2.469 66 H HA 0.808 5.364 4.556 -0.000 0.000 0.289 66 H C 1.165 176.173 175.328 -0.533 0.000 1.595 66 H CA 0.077 55.961 56.048 -0.274 0.000 1.536 66 H CB 0.282 29.965 29.762 -0.132 0.000 1.726 66 H HN 2.089 nan 8.280 nan 0.000 0.794 67 G N -1.028 107.490 108.800 -0.469 0.000 2.336 67 G HA2 0.277 4.237 3.960 -0.000 0.000 0.300 67 G HA3 0.277 4.237 3.960 -0.000 0.000 0.300 67 G C -1.502 173.199 174.900 -0.332 0.000 1.375 67 G CA -0.994 43.755 45.100 -0.586 0.000 0.885 67 G HN 0.371 nan 8.290 nan 0.000 0.599 68 R N 0.381 120.878 120.500 -0.006 0.000 2.371 68 R HA 0.522 4.862 4.340 -0.000 0.000 0.312 68 R C 0.803 177.197 176.300 0.157 0.000 0.980 68 R CA -0.177 55.862 56.100 -0.100 0.000 0.867 68 R CB 1.539 31.527 30.300 -0.521 0.000 1.163 68 R HN 0.931 nan 8.270 nan 0.000 0.492 69 G N 2.212 111.146 108.800 0.223 0.000 2.794 69 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.249 69 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.249 69 G C 0.177 175.044 174.900 -0.056 0.000 1.236 69 G CA -0.378 44.716 45.100 -0.010 0.000 0.880 69 G HN 0.549 nan 8.290 nan 0.000 0.586 70 E N -0.441 119.717 120.200 -0.070 0.000 2.478 70 E HA 0.152 4.502 4.350 -0.000 0.000 0.262 70 E C 0.328 176.894 176.600 -0.057 0.000 1.243 70 E CA -0.215 56.151 56.400 -0.057 0.000 1.039 70 E CB 0.266 29.936 29.700 -0.051 0.000 0.983 70 E HN 0.535 nan 8.360 nan 0.000 0.479 71 K N -0.423 119.950 120.400 -0.045 0.000 2.087 71 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 71 K C -1.096 175.501 176.600 -0.005 0.000 0.988 71 K CA -0.645 55.620 56.287 -0.036 0.000 0.915 71 K CB 1.022 33.501 32.500 -0.036 0.000 1.043 71 K HN 0.502 nan 8.250 nan 0.000 0.457 72 V N 0.732 120.660 119.914 0.023 0.000 2.509 72 V HA 0.406 4.526 4.120 -0.000 0.000 0.289 72 V C -0.870 175.248 176.094 0.040 0.000 1.026 72 V CA -1.118 61.204 62.300 0.036 0.000 0.872 72 V CB 1.125 32.985 31.823 0.062 0.000 1.017 72 V HN 0.673 nan 8.190 nan 0.000 0.436 73 K N 4.505 124.916 120.400 0.017 0.000 2.401 73 K HA 0.535 4.855 4.320 -0.000 0.000 0.278 73 K C -0.694 175.914 176.600 0.013 0.000 1.018 73 K CA -0.027 56.268 56.287 0.013 0.000 0.981 73 K CB 1.854 34.354 32.500 -0.001 0.000 0.933 73 K HN 0.718 nan 8.250 nan 0.000 0.477 74 I N 3.482 124.061 120.570 0.015 0.000 2.405 74 I HA 0.104 4.274 4.170 -0.000 0.000 0.280 74 I C -0.392 175.729 176.117 0.005 0.000 1.027 74 I CA -0.880 60.426 61.300 0.010 0.000 1.161 74 I CB 1.531 39.539 38.000 0.013 0.000 1.300 74 I HN 0.152 nan 8.210 nan 0.000 0.463 75 V N 6.651 126.567 119.914 0.004 0.000 2.567 75 V HA 0.384 4.504 4.120 -0.000 0.000 0.289 75 V C 0.259 176.359 176.094 0.010 0.000 1.049 75 V CA -0.664 61.637 62.300 0.002 0.000 0.969 75 V CB 1.431 33.255 31.823 0.002 0.000 0.995 75 V HN 0.520 nan 8.190 nan 0.000 0.471 76 K N 4.627 125.012 120.400 -0.025 0.000 2.646 76 K HA 0.376 4.696 4.320 -0.000 0.000 0.210 76 K C -1.332 175.177 176.600 -0.151 0.000 1.020 76 K CA -0.106 56.140 56.287 -0.069 0.000 1.040 76 K CB 1.650 34.071 32.500 -0.133 0.000 1.253 76 K HN 0.619 nan 8.250 nan 0.000 0.532 77 F N 1.799 121.664 119.950 -0.142 0.000 2.426 77 F HA 0.375 4.902 4.527 -0.000 0.000 0.348 77 F C 0.192 175.978 175.800 -0.023 0.000 1.124 77 F CA -0.854 57.073 58.000 -0.121 0.000 1.008 77 F CB 1.071 40.030 39.000 -0.069 0.000 1.139 77 F HN 0.235 nan 8.300 nan 0.000 0.452 78 R N 6.560 126.728 120.500 -0.552 0.000 2.396 78 R HA 0.323 4.663 4.340 -0.000 0.000 0.292 78 R C -0.307 175.694 176.300 -0.497 0.000 1.240 78 R CA -0.905 55.033 56.100 -0.269 0.000 1.270 78 R CB 0.298 30.639 30.300 0.068 0.000 1.108 78 R HN 0.832 nan 8.270 nan 0.000 0.573 79 R N 1.873 122.146 120.500 -0.378 0.000 2.767 79 R HA -0.088 4.252 4.340 -0.000 0.000 0.264 79 R C 0.485 176.730 176.300 -0.093 0.000 0.987 79 R CA 0.527 56.535 56.100 -0.153 0.000 1.114 79 R CB 0.218 30.619 30.300 0.168 0.000 0.976 79 R HN 0.790 nan 8.270 nan 0.000 0.437 80 R N -0.887 119.596 120.500 -0.028 0.000 2.299 80 R HA -0.263 4.077 4.340 -0.000 0.000 0.153 80 R C -0.025 176.249 176.300 -0.044 0.000 0.885 80 R CA 2.402 58.492 56.100 -0.017 0.000 1.883 80 R CB -0.927 29.370 30.300 -0.005 0.000 0.864 80 R HN 0.774 nan 8.270 nan 0.000 0.666 81 K N -0.622 119.743 120.400 -0.058 0.000 2.614 81 K HA 0.055 4.375 4.320 -0.000 0.000 0.275 81 K C 1.105 177.714 176.600 0.016 0.000 1.055 81 K CA 0.409 56.682 56.287 -0.023 0.000 0.961 81 K CB -0.249 32.251 32.500 -0.000 0.000 1.220 81 K HN 0.262 nan 8.250 nan 0.000 0.491 82 H N -1.320 117.728 119.070 -0.037 0.000 2.729 82 H HA 0.131 4.687 4.556 -0.000 0.000 0.263 82 H C -0.459 174.862 175.328 -0.013 0.000 0.961 82 H CA -0.391 55.641 56.048 -0.027 0.000 1.217 82 H CB -0.074 29.691 29.762 0.005 0.000 1.447 82 H HN 0.443 nan 8.280 nan 0.000 0.496 83 Y N 2.182 122.457 120.300 -0.042 0.000 2.904 83 Y HA 0.097 4.647 4.550 -0.000 0.000 0.336 83 Y C 0.277 176.077 175.900 -0.166 0.000 1.263 83 Y CA 0.442 58.479 58.100 -0.105 0.000 1.547 83 Y CB 0.278 38.681 38.460 -0.094 0.000 1.272 83 Y HN 0.055 nan 8.280 nan 0.000 0.596 84 R N 5.561 125.682 120.500 -0.633 0.000 2.633 84 R HA 0.332 4.672 4.340 -0.000 0.000 0.256 84 R C -1.996 174.020 176.300 -0.474 0.000 1.131 84 R CA -0.773 55.022 56.100 -0.508 0.000 0.994 84 R CB 1.791 31.994 30.300 -0.162 0.000 1.261 84 R HN 0.843 nan 8.270 nan 0.000 0.446 85 K N 2.283 122.454 120.400 -0.383 0.000 2.575 85 K HA 0.378 4.698 4.320 -0.000 0.000 0.279 85 K C -1.517 175.027 176.600 -0.094 0.000 0.969 85 K CA -0.755 55.407 56.287 -0.209 0.000 0.868 85 K CB 2.657 35.034 32.500 -0.205 0.000 1.457 85 K HN 0.496 nan 8.250 nan 0.000 0.426 86 Q N 1.279 121.052 119.800 -0.044 0.000 2.315 86 Q HA 0.345 4.685 4.340 -0.000 0.000 0.273 86 Q C -1.823 174.177 176.000 0.000 0.000 1.053 86 Q CA -0.689 55.104 55.803 -0.017 0.000 0.817 86 Q CB 3.095 31.824 28.738 -0.015 0.000 1.326 86 Q HN 0.429 nan 8.270 nan 0.000 0.423 87 Q N 0.697 120.504 119.800 0.011 0.000 2.377 87 Q HA 0.772 5.112 4.340 -0.000 0.000 0.279 87 Q C -1.384 174.637 176.000 0.035 0.000 1.049 87 Q CA -0.795 55.024 55.803 0.026 0.000 0.825 87 Q CB 2.007 30.767 28.738 0.036 0.000 1.401 87 Q HN 0.799 nan 8.270 nan 0.000 0.404 88 G N 1.176 110.002 108.800 0.043 0.000 2.452 88 G HA2 0.551 4.511 3.960 -0.000 0.000 0.324 88 G HA3 0.551 4.511 3.960 -0.000 0.000 0.324 88 G C -1.792 173.166 174.900 0.097 0.000 1.214 88 G CA -0.134 44.996 45.100 0.050 0.000 0.947 88 G HN 0.630 nan 8.290 nan 0.000 0.478 89 H N 0.122 119.180 119.070 -0.021 0.000 2.821 89 H HA 0.656 5.212 4.556 -0.000 0.000 0.373 89 H C 0.728 176.027 175.328 -0.049 0.000 1.165 89 H CA -0.891 55.141 56.048 -0.026 0.000 1.154 89 H CB 2.084 31.840 29.762 -0.011 0.000 1.765 89 H HN 0.419 nan 8.280 nan 0.000 0.549 90 R N 1.158 121.337 120.500 -0.536 0.000 2.635 90 R HA 0.095 4.435 4.340 -0.000 0.000 0.241 90 R C -0.560 175.513 176.300 -0.379 0.000 0.941 90 R CA -0.040 55.850 56.100 -0.351 0.000 1.014 90 R CB 0.708 30.814 30.300 -0.323 0.000 1.517 90 R HN 0.748 nan 8.270 nan 0.000 0.594 91 Q N -1.015 118.404 119.800 -0.635 0.000 1.215 91 Q HA -0.233 4.107 4.340 -0.000 0.000 0.087 91 Q C -1.649 174.220 176.000 -0.218 0.000 1.197 91 Q CA 1.043 56.702 55.803 -0.240 0.000 0.193 91 Q CB -0.393 28.374 28.738 0.048 0.000 5.285 91 Q HN 0.229 nan 8.270 nan 0.000 0.294 92 W N 1.924 123.264 121.300 0.067 0.000 2.762 92 W HA 0.803 5.463 4.660 -0.000 0.000 0.355 92 W C -0.401 176.243 176.519 0.209 0.000 1.124 92 W CA 0.035 57.428 57.345 0.081 0.000 1.141 92 W CB 1.417 30.868 29.460 -0.014 0.000 1.432 92 W HN 0.620 nan 8.180 nan 0.000 0.586 93 F N -0.152 119.974 119.950 0.293 0.000 2.708 93 F HA 0.637 5.164 4.527 -0.000 0.000 0.309 93 F C -1.056 174.824 175.800 0.134 0.000 1.120 93 F CA -1.048 57.042 58.000 0.151 0.000 0.978 93 F CB 0.722 39.782 39.000 0.099 0.000 1.283 93 F HN 0.246 nan 8.300 nan 0.000 0.439 94 T N -0.112 114.511 114.554 0.114 0.000 2.876 94 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 94 T C -1.550 173.295 174.700 0.241 0.000 1.014 94 T CA -0.709 61.440 62.100 0.081 0.000 0.986 94 T CB 2.230 71.103 68.868 0.009 0.000 1.021 94 T HN 0.672 nan 8.240 nan 0.000 0.458 95 D N 1.362 121.901 120.400 0.232 0.000 2.198 95 D HA 0.571 5.211 4.640 -0.000 0.000 0.247 95 D C -0.262 176.133 176.300 0.159 0.000 1.010 95 D CA -0.278 53.849 54.000 0.211 0.000 0.880 95 D CB 2.196 43.127 40.800 0.218 0.000 1.209 95 D HN 0.689 nan 8.370 nan 0.000 0.451 96 V N -0.637 119.357 119.914 0.133 0.000 2.709 96 V HA 0.410 4.530 4.120 -0.000 0.000 0.308 96 V C 0.771 176.922 176.094 0.094 0.000 1.062 96 V CA -0.880 61.499 62.300 0.132 0.000 0.901 96 V CB 2.378 34.318 31.823 0.195 0.000 1.003 96 V HN 0.458 nan 8.190 nan 0.000 0.425 97 K N 1.890 122.337 120.400 0.079 0.000 2.262 97 K HA 0.377 4.697 4.320 -0.000 0.000 0.200 97 K C -0.276 176.355 176.600 0.050 0.000 1.049 97 K CA 0.504 56.824 56.287 0.055 0.000 0.979 97 K CB 0.003 32.528 32.500 0.042 0.000 0.773 97 K HN 0.752 nan 8.250 nan 0.000 0.474 98 I N 1.230 121.838 120.570 0.063 0.000 7.989 98 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 98 I C -0.168 175.964 176.117 0.025 0.000 1.847 98 I CA 0.932 62.261 61.300 0.048 0.000 2.041 98 I CB -1.250 36.773 38.000 0.038 0.000 3.747 98 I HN 0.306 nan 8.210 nan 0.000 0.170 99 T N 1.155 115.720 114.554 0.017 0.000 3.393 99 T HA 0.632 4.982 4.350 -0.000 0.000 0.298 99 T C 0.847 175.547 174.700 -0.001 0.000 1.004 99 T CA 0.032 62.136 62.100 0.008 0.000 0.956 99 T CB 0.648 69.521 68.868 0.008 0.000 1.182 99 T HN 0.836 nan 8.240 nan 0.000 0.497 100 G N 1.967 110.761 108.800 -0.009 0.000 2.992 100 G HA2 0.493 4.453 3.960 -0.000 0.000 0.201 100 G HA3 0.493 4.453 3.960 -0.000 0.000 0.201 100 G C 0.022 174.912 174.900 -0.017 0.000 2.057 100 G CA -0.650 44.439 45.100 -0.019 0.000 0.800 100 G HN 0.515 nan 8.290 nan 0.000 0.700 101 I N 1.036 121.588 120.570 -0.029 0.000 7.907 101 I HA -0.155 4.015 4.170 -0.000 0.000 0.126 101 I C -0.063 176.054 176.117 -0.001 0.000 1.799 101 I CA 0.490 61.782 61.300 -0.013 0.000 2.135 101 I CB -2.554 35.448 38.000 0.005 0.000 3.645 101 I HN 0.468 nan 8.210 nan 0.000 0.198 102 S N 2.860 118.559 115.700 -0.002 0.000 2.513 102 S HA 0.912 5.382 4.470 -0.000 0.000 0.299 102 S C 0.210 174.817 174.600 0.011 0.000 1.087 102 S CA -0.306 57.897 58.200 0.004 0.000 1.012 102 S CB 2.581 65.779 63.200 -0.003 0.000 1.044 102 S HN 0.981 nan 8.310 nan 0.000 0.485 103 A N 0.000 122.828 122.820 0.013 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.047 52.037 0.017 0.000 0.836 103 A CB 0.000 19.009 19.000 0.015 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486