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 2d6l_1_X DATA FIRST_RESID -1 DATA SEQUENCE GSMALFSAQS PYINPIIPFT GPIQGGLQEG LQVTLQGTTK SFAQRFVVNF DATA SEQUENCE QNSFNGNDIA FHFNPRFEEG GYVVCNTKQN GQWGPEERKM QMPFQKGMPF DATA SEQUENCE ELCFLVQRSE FKVMVNKKFF VQYQHRVPYH LVDTIAVSGC LKLSFITFQT DATA SEQUENCE QN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -1 G C 0.000 174.901 174.900 0.002 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 0 S N -0.561 115.144 115.700 0.009 0.000 2.607 0 S HA 0.134 4.606 4.470 0.003 0.000 0.224 0 S C 1.102 175.708 174.600 0.010 0.000 0.969 0 S CA 0.994 59.199 58.200 0.009 0.000 0.927 0 S CB -0.409 62.797 63.200 0.011 0.000 0.772 0 S HN 1.060 nan 8.310 nan 0.000 0.533 1 M N 0.771 120.377 119.600 0.010 0.000 2.528 1 M HA 0.829 5.311 4.480 0.003 0.000 0.321 1 M C -0.677 175.617 176.300 -0.011 0.000 1.153 1 M CA -1.693 53.616 55.300 0.015 0.000 0.951 1 M CB 0.582 33.200 32.600 0.029 0.000 1.705 1 M HN -0.020 nan 8.290 nan 0.000 0.451 2 A N 4.186 127.001 122.820 -0.008 0.000 2.366 2 A HA 0.729 5.051 4.320 0.003 0.000 0.272 2 A C -0.673 176.833 177.584 -0.130 0.000 1.135 2 A CA -0.486 51.492 52.037 -0.099 0.000 0.804 2 A CB 0.187 19.147 19.000 -0.066 0.000 1.064 2 A HN 0.919 nan 8.150 nan 0.000 0.499 3 L N 1.644 122.672 121.223 -0.325 0.000 2.388 3 L HA 0.671 5.013 4.340 0.003 0.000 0.264 3 L C -1.278 175.312 176.870 -0.468 0.000 0.998 3 L CA -0.384 54.334 54.840 -0.202 0.000 0.817 3 L CB 2.114 44.140 42.059 -0.054 0.000 1.338 3 L HN 0.695 nan 8.230 nan 0.000 0.414 4 F N -0.389 119.590 119.950 0.049 0.000 2.551 4 F HA 0.370 4.907 4.527 0.017 0.000 0.316 4 F C 0.546 176.383 175.800 0.062 0.000 1.089 4 F CA -0.737 57.290 58.000 0.045 0.000 0.915 4 F CB 2.170 41.193 39.000 0.038 0.000 1.186 4 F HN 0.262 nan 8.300 nan 0.000 0.456 5 S N 1.426 117.253 115.700 0.211 0.000 2.544 5 S HA 0.226 4.697 4.470 0.003 0.000 0.290 5 S C 0.886 175.589 174.600 0.171 0.000 1.276 5 S CA 0.202 58.502 58.200 0.166 0.000 1.075 5 S CB 0.784 64.051 63.200 0.111 0.000 0.849 5 S HN 0.777 nan 8.310 nan 0.000 0.494 6 A N 3.283 126.210 122.820 0.179 0.000 2.095 6 A HA 0.180 4.502 4.320 0.003 0.000 0.212 6 A C 0.692 178.312 177.584 0.059 0.000 1.162 6 A CA 0.279 52.397 52.037 0.135 0.000 0.753 6 A CB 0.075 19.178 19.000 0.172 0.000 0.840 6 A HN 0.855 nan 8.150 nan 0.000 0.468 7 Q N -1.829 117.995 119.800 0.039 0.000 2.575 7 Q HA 0.513 4.855 4.340 0.003 0.000 0.290 7 Q C -1.196 174.775 176.000 -0.049 0.000 0.963 7 Q CA -0.725 55.030 55.803 -0.080 0.000 0.783 7 Q CB 0.574 29.145 28.738 -0.278 0.000 1.467 7 Q HN -0.028 nan 8.270 nan 0.000 0.402 8 S N 2.801 118.441 115.700 -0.100 0.000 2.552 8 S HA 0.181 4.653 4.470 0.003 0.000 0.289 8 S C -2.057 172.470 174.600 -0.122 0.000 1.304 8 S CA -0.417 57.733 58.200 -0.084 0.000 1.063 8 S CB -0.007 63.142 63.200 -0.086 0.000 0.848 8 S HN 0.427 nan 8.310 nan 0.000 0.499 9 P HA 0.122 nan 4.420 nan 0.000 0.272 9 P C -1.185 176.089 177.300 -0.044 0.000 1.223 9 P CA -0.199 62.924 63.100 0.038 0.000 0.784 9 P CB 0.258 31.977 31.700 0.032 0.000 0.923 10 Y N 1.256 121.697 120.300 0.234 0.000 2.383 10 Y HA 0.366 4.918 4.550 0.003 0.000 0.344 10 Y C 0.887 176.822 175.900 0.059 0.000 0.986 10 Y CA -0.491 57.676 58.100 0.111 0.000 1.175 10 Y CB 0.479 38.943 38.460 0.006 0.000 1.152 10 Y HN 0.110 nan 8.280 nan 0.000 0.511 11 I N 4.271 124.954 120.570 0.188 0.000 2.354 11 I HA 0.178 4.350 4.170 0.003 0.000 0.292 11 I C -0.278 175.892 176.117 0.089 0.000 0.989 11 I CA -0.640 60.739 61.300 0.133 0.000 1.188 11 I CB 0.983 39.025 38.000 0.069 0.000 1.342 11 I HN 0.708 nan 8.210 nan 0.000 0.457 12 N N 4.441 123.184 118.700 0.071 0.000 2.705 12 N HA -0.120 4.622 4.740 0.003 0.000 0.255 12 N C -2.324 173.174 175.510 -0.020 0.000 1.008 12 N CA 0.240 53.299 53.050 0.016 0.000 0.742 12 N CB -1.079 37.423 38.487 0.024 0.000 0.906 12 N HN 0.392 nan 8.380 nan 0.000 0.541 13 P HA 0.186 nan 4.420 nan 0.000 0.275 13 P C 0.358 177.612 177.300 -0.077 0.000 1.227 13 P CA -0.311 62.682 63.100 -0.179 0.000 0.781 13 P CB 0.886 32.160 31.700 -0.709 0.000 0.906 14 I N 3.742 124.338 120.570 0.044 0.000 2.395 14 I HA 0.179 4.351 4.170 0.003 0.000 0.289 14 I C 0.928 177.103 176.117 0.096 0.000 1.023 14 I CA -0.866 60.467 61.300 0.054 0.000 1.350 14 I CB 0.154 38.192 38.000 0.063 0.000 1.409 14 I HN 0.249 nan 8.210 nan 0.000 0.507 15 I N 8.635 129.233 120.570 0.047 0.000 2.396 15 I HA 0.267 4.439 4.170 0.003 0.000 0.292 15 I C -1.594 174.550 176.117 0.045 0.000 0.999 15 I CA -1.683 59.651 61.300 0.056 0.000 1.310 15 I CB 0.309 38.314 38.000 0.009 0.000 1.404 15 I HN 0.422 nan 8.210 nan 0.000 0.496 16 P HA 0.147 nan 4.420 nan 0.000 0.271 16 P C -1.071 176.289 177.300 0.100 0.000 1.216 16 P CA -0.114 63.023 63.100 0.062 0.000 0.771 16 P CB 0.438 32.157 31.700 0.033 0.000 0.864 17 F N 2.071 121.989 119.950 -0.054 0.000 2.482 17 F HA 0.476 5.008 4.527 0.008 0.000 0.331 17 F C -0.692 175.056 175.800 -0.087 0.000 1.115 17 F CA -0.115 57.836 58.000 -0.081 0.000 0.955 17 F CB 1.831 40.770 39.000 -0.101 0.000 1.136 17 F HN 0.167 nan 8.300 nan 0.000 0.452 18 T N 4.678 118.668 114.554 -0.940 0.000 2.881 18 T HA 0.722 5.073 4.350 0.003 0.000 0.291 18 T C -0.314 173.722 174.700 -1.106 0.000 0.990 18 T CA -0.722 60.931 62.100 -0.745 0.000 0.976 18 T CB 1.201 69.878 68.868 -0.319 0.000 0.970 18 T HN 0.950 nan 8.240 nan 0.000 0.438 19 G N 3.223 111.489 108.800 -0.891 0.000 2.695 19 G HA2 0.779 4.740 3.960 0.003 0.000 0.290 19 G HA3 0.779 4.740 3.960 0.003 0.000 0.290 19 G C -3.295 171.565 174.900 -0.068 0.000 1.410 19 G CA -1.665 43.102 45.100 -0.556 0.000 0.844 19 G HN 0.397 nan 8.290 nan 0.000 0.478 20 P HA 0.421 nan 4.420 nan 0.000 0.278 20 P C -0.532 176.893 177.300 0.208 0.000 1.238 20 P CA -0.346 62.841 63.100 0.146 0.000 0.794 20 P CB 1.293 33.063 31.700 0.117 0.000 0.955 21 I N 2.298 122.972 120.570 0.174 0.000 2.330 21 I HA 0.191 4.362 4.170 0.003 0.000 0.286 21 I C 0.648 176.802 176.117 0.061 0.000 1.025 21 I CA -0.390 60.982 61.300 0.120 0.000 1.197 21 I CB 0.394 38.586 38.000 0.320 0.000 1.358 21 I HN 0.160 nan 8.210 nan 0.000 0.467 22 Q N 4.821 124.597 119.800 -0.039 0.000 2.281 22 Q HA 0.308 4.650 4.340 0.003 0.000 0.267 22 Q C 1.207 177.224 176.000 0.029 0.000 1.053 22 Q CA 0.700 56.499 55.803 -0.007 0.000 0.905 22 Q CB 0.821 29.527 28.738 -0.052 0.000 1.195 22 Q HN 0.993 nan 8.270 nan 0.000 0.398 23 G N 2.161 110.995 108.800 0.056 0.000 2.199 23 G HA2 -0.191 3.771 3.960 0.003 0.000 0.254 23 G HA3 -0.191 3.771 3.960 0.003 0.000 0.254 23 G C 0.457 175.426 174.900 0.114 0.000 0.982 23 G CA -0.149 44.996 45.100 0.075 0.000 0.632 23 G HN 1.351 nan 8.290 nan 0.000 0.529 24 G N -1.067 107.813 108.800 0.133 0.000 2.781 24 G HA2 0.086 4.048 3.960 0.003 0.000 0.683 24 G HA3 0.086 4.048 3.960 0.003 0.000 0.683 24 G C -0.015 175.022 174.900 0.228 0.000 1.390 24 G CA -0.308 44.900 45.100 0.181 0.000 0.850 24 G HN 1.263 nan 8.290 nan 0.000 0.557 25 L N 0.515 121.910 121.223 0.286 0.000 2.514 25 L HA 0.345 4.687 4.340 0.003 0.000 0.280 25 L C 0.704 177.776 176.870 0.337 0.000 1.223 25 L CA 0.412 55.435 54.840 0.304 0.000 0.864 25 L CB 0.941 43.190 42.059 0.316 0.000 1.118 25 L HN 0.833 nan 8.230 nan 0.000 0.494 26 Q N 2.304 122.241 119.800 0.227 0.000 2.451 26 Q HA 0.227 4.569 4.340 0.003 0.000 0.281 26 Q C -0.724 175.300 176.000 0.041 0.000 1.099 26 Q CA -0.652 55.294 55.803 0.238 0.000 0.806 26 Q CB 1.617 30.462 28.738 0.179 0.000 1.419 26 Q HN 0.410 nan 8.270 nan 0.000 0.427 27 E N 0.734 120.968 120.200 0.057 0.000 2.465 27 E HA 0.268 4.620 4.350 0.003 0.000 0.260 27 E C 0.186 176.774 176.600 -0.020 0.000 0.980 27 E CA 1.587 57.935 56.400 -0.086 0.000 0.927 27 E CB 0.117 29.841 29.700 0.040 0.000 0.934 27 E HN 0.822 nan 8.360 nan 0.000 0.459 28 G N 3.514 112.289 108.800 -0.041 0.000 2.175 28 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 28 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 28 G C 0.091 175.028 174.900 0.062 0.000 0.982 28 G CA 0.192 45.305 45.100 0.022 0.000 0.641 28 G HN 0.505 nan 8.290 nan 0.000 0.527 29 L N 1.546 122.807 121.223 0.063 0.000 2.410 29 L HA 0.563 4.905 4.340 0.003 0.000 0.273 29 L C 0.415 177.373 176.870 0.147 0.000 1.152 29 L CA 0.236 55.156 54.840 0.132 0.000 0.855 29 L CB 0.730 42.891 42.059 0.170 0.000 1.129 29 L HN 0.343 nan 8.230 nan 0.000 0.463 30 Q N 4.545 124.448 119.800 0.171 0.000 2.348 30 Q HA 0.473 4.815 4.340 0.003 0.000 0.265 30 Q C -1.266 174.837 176.000 0.171 0.000 0.998 30 Q CA -0.794 55.111 55.803 0.169 0.000 0.831 30 Q CB 2.247 31.063 28.738 0.131 0.000 1.251 30 Q HN 0.463 nan 8.270 nan 0.000 0.456 31 V N 2.707 122.743 119.914 0.204 0.000 2.347 31 V HA 0.356 4.478 4.120 0.003 0.000 0.280 31 V C -0.161 176.032 176.094 0.164 0.000 1.021 31 V CA -0.415 61.943 62.300 0.098 0.000 0.847 31 V CB 1.412 33.390 31.823 0.259 0.000 0.990 31 V HN 0.733 nan 8.190 nan 0.000 0.444 32 T N 6.655 121.224 114.554 0.025 0.000 2.786 32 T HA 0.688 5.040 4.350 0.003 0.000 0.283 32 T C -0.572 174.129 174.700 0.001 0.000 0.992 32 T CA -0.379 61.756 62.100 0.059 0.000 0.954 32 T CB 1.216 70.130 68.868 0.078 0.000 0.934 32 T HN 0.245 nan 8.240 nan 0.000 0.440 33 L N 3.493 124.734 121.223 0.030 0.000 2.313 33 L HA 0.600 4.942 4.340 0.003 0.000 0.283 33 L C -0.029 176.756 176.870 -0.140 0.000 1.013 33 L CA -0.541 54.277 54.840 -0.037 0.000 0.816 33 L CB 1.641 43.778 42.059 0.129 0.000 1.236 33 L HN 0.513 nan 8.230 nan 0.000 0.419 34 Q N 1.930 121.403 119.800 -0.545 0.000 2.341 34 Q HA 0.796 5.137 4.340 0.003 0.000 0.268 34 Q C -0.430 175.095 176.000 -0.791 0.000 1.013 34 Q CA -0.153 55.197 55.803 -0.755 0.000 0.798 34 Q CB 1.803 29.733 28.738 -1.347 0.000 1.253 34 Q HN 0.779 nan 8.270 nan 0.000 0.457 35 G N 1.159 109.293 108.800 -1.111 0.000 2.650 35 G HA2 0.624 4.586 3.960 0.003 0.000 0.310 35 G HA3 0.624 4.586 3.960 0.003 0.000 0.310 35 G C -1.399 172.799 174.900 -1.171 0.000 1.270 35 G CA -0.626 43.838 45.100 -1.060 0.000 0.810 35 G HN 0.454 nan 8.290 nan 0.000 0.493 36 T N 0.807 114.945 114.554 -0.693 0.000 2.879 36 T HA 0.554 4.905 4.350 0.003 0.000 0.290 36 T C -0.373 174.279 174.700 -0.080 0.000 0.993 36 T CA -0.329 61.573 62.100 -0.331 0.000 0.975 36 T CB 1.541 70.285 68.868 -0.208 0.000 0.981 36 T HN 0.511 nan 8.240 nan 0.000 0.439 37 T N 4.285 118.926 114.554 0.145 0.000 2.870 37 T HA 0.187 4.539 4.350 0.003 0.000 0.300 37 T C 0.746 175.426 174.700 -0.034 0.000 0.989 37 T CA -0.245 61.922 62.100 0.112 0.000 1.139 37 T CB 0.339 69.365 68.868 0.262 0.000 0.920 37 T HN 0.380 nan 8.240 nan 0.000 0.537 38 K N 1.838 122.194 120.400 -0.072 0.000 2.286 38 K HA 0.093 4.414 4.320 0.003 0.000 0.256 38 K C 1.383 177.869 176.600 -0.190 0.000 0.999 38 K CA -0.318 55.914 56.287 -0.093 0.000 0.908 38 K CB 0.312 32.789 32.500 -0.038 0.000 0.981 38 K HN 0.511 nan 8.250 nan 0.000 0.500 39 S N 0.667 116.232 115.700 -0.225 0.000 2.453 39 S HA -0.035 4.437 4.470 0.003 0.000 0.231 39 S C 0.415 174.523 174.600 -0.820 0.000 1.005 39 S CA 0.924 58.810 58.200 -0.524 0.000 0.949 39 S CB -0.037 62.789 63.200 -0.622 0.000 0.774 39 S HN 0.431 nan 8.310 nan 0.000 0.510 40 F N 1.398 121.266 119.950 -0.137 0.000 2.818 40 F HA 0.532 5.062 4.527 0.005 0.000 0.369 40 F C 0.568 176.269 175.800 -0.165 0.000 1.327 40 F CA -1.181 56.739 58.000 -0.134 0.000 1.211 40 F CB -0.156 38.797 39.000 -0.078 0.000 1.036 40 F HN -0.000 nan 8.300 nan 0.000 0.510 41 A N 0.264 122.959 122.820 -0.209 0.000 2.477 41 A HA 0.290 4.612 4.320 0.003 0.000 0.246 41 A C 0.926 178.410 177.584 -0.166 0.000 1.078 41 A CA 0.128 52.022 52.037 -0.239 0.000 0.770 41 A CB 0.607 19.319 19.000 -0.480 0.000 1.011 41 A HN 0.639 nan 8.150 nan 0.000 0.494 42 Q N 0.728 120.546 119.800 0.031 0.000 2.387 42 Q HA 0.195 4.537 4.340 0.003 0.000 0.208 42 Q C 0.215 176.322 176.000 0.177 0.000 0.935 42 Q CA 0.848 56.715 55.803 0.107 0.000 0.891 42 Q CB 0.384 29.158 28.738 0.060 0.000 1.007 42 Q HN 0.805 nan 8.270 nan 0.000 0.548 43 R N -0.645 119.928 120.500 0.122 0.000 2.710 43 R HA 0.488 4.830 4.340 0.003 0.000 0.270 43 R C -1.490 174.860 176.300 0.083 0.000 1.021 43 R CA -0.699 55.408 56.100 0.011 0.000 0.889 43 R CB 1.584 31.830 30.300 -0.090 0.000 1.243 43 R HN 0.010 nan 8.270 nan 0.000 0.464 44 F N -1.716 118.167 119.950 -0.112 0.000 2.650 44 F HA 0.860 5.389 4.527 0.003 0.000 0.320 44 F C -1.416 174.266 175.800 -0.197 0.000 1.091 44 F CA -1.236 56.684 58.000 -0.135 0.000 0.962 44 F CB 1.282 40.205 39.000 -0.129 0.000 1.363 44 F HN 0.126 nan 8.300 nan 0.000 0.482 45 V N 1.899 121.912 119.914 0.164 0.000 2.686 45 V HA 0.613 4.734 4.120 0.003 0.000 0.306 45 V C -1.125 175.002 176.094 0.055 0.000 1.065 45 V CA -0.811 61.472 62.300 -0.029 0.000 0.894 45 V CB 1.820 33.619 31.823 -0.040 0.000 1.004 45 V HN 0.791 nan 8.190 nan 0.000 0.424 46 V N 4.448 124.350 119.914 -0.021 0.000 2.378 46 V HA 0.542 4.664 4.120 0.003 0.000 0.288 46 V C -0.485 175.392 176.094 -0.362 0.000 1.016 46 V CA -0.682 61.521 62.300 -0.161 0.000 0.840 46 V CB 1.748 33.511 31.823 -0.100 0.000 0.994 46 V HN 0.851 nan 8.190 nan 0.000 0.431 47 N N 3.769 122.254 118.700 -0.359 0.000 2.372 47 N HA 0.577 5.319 4.740 0.003 0.000 0.291 47 N C -1.146 174.082 175.510 -0.469 0.000 1.024 47 N CA -0.331 52.568 53.050 -0.251 0.000 0.873 47 N CB 1.896 40.383 38.487 0.000 0.000 1.206 47 N HN 0.436 nan 8.380 nan 0.000 0.486 48 F N 1.770 121.653 119.950 -0.112 0.000 2.361 48 F HA 0.326 4.853 4.527 0.000 0.000 0.364 48 F C 0.666 176.518 175.800 0.086 0.000 1.117 48 F CA -0.607 57.391 58.000 -0.004 0.000 1.071 48 F CB 0.983 39.984 39.000 0.002 0.000 1.188 48 F HN 0.268 nan 8.300 nan 0.000 0.464 49 Q N 1.532 121.447 119.800 0.192 0.000 2.456 49 Q HA 0.489 4.831 4.340 0.003 0.000 0.283 49 Q C -1.603 174.453 176.000 0.092 0.000 1.084 49 Q CA -1.206 54.667 55.803 0.117 0.000 0.801 49 Q CB 2.093 30.852 28.738 0.034 0.000 1.434 49 Q HN 0.546 nan 8.270 nan 0.000 0.419 50 N N 1.747 120.472 118.700 0.041 0.000 2.415 50 N HA 0.287 5.029 4.740 0.003 0.000 0.246 50 N C -0.962 174.523 175.510 -0.041 0.000 1.078 50 N CA 0.264 53.321 53.050 0.011 0.000 0.942 50 N CB 0.954 39.432 38.487 -0.016 0.000 1.140 50 N HN 0.859 nan 8.380 nan 0.000 0.501 51 S N 1.409 117.103 115.700 -0.010 0.000 3.960 51 S HA -0.222 4.250 4.470 0.003 0.000 0.671 51 S C 0.553 175.104 174.600 -0.082 0.000 1.405 51 S CA 0.085 58.266 58.200 -0.032 0.000 1.519 51 S CB -0.985 62.134 63.200 -0.135 0.000 0.362 51 S HN 0.627 nan 8.310 nan 0.000 1.244 52 F N 2.002 121.933 119.950 -0.030 0.000 2.502 52 F HA 0.150 4.678 4.527 0.002 0.000 0.298 52 F C 1.891 177.665 175.800 -0.042 0.000 1.111 52 F CA 0.830 58.801 58.000 -0.047 0.000 1.445 52 F CB -0.850 38.119 39.000 -0.052 0.000 1.081 52 F HN 0.694 nan 8.300 nan 0.000 0.558 53 N N 0.801 118.962 118.700 -0.897 0.000 2.331 53 N HA -0.028 4.714 4.740 0.003 0.000 0.180 53 N C 1.834 177.194 175.510 -0.249 0.000 1.019 53 N CA 0.924 53.623 53.050 -0.585 0.000 0.881 53 N CB -0.616 37.483 38.487 -0.648 0.000 0.972 53 N HN 0.487 nan 8.380 nan 0.000 0.435 54 G N 1.228 109.904 108.800 -0.206 0.000 2.162 54 G HA2 -0.297 3.665 3.960 0.003 0.000 0.260 54 G HA3 -0.297 3.665 3.960 0.003 0.000 0.260 54 G C 0.707 175.493 174.900 -0.189 0.000 0.976 54 G CA 0.442 45.459 45.100 -0.138 0.000 0.655 54 G HN 0.374 nan 8.290 nan 0.000 0.533 55 N N 0.818 119.391 118.700 -0.211 0.000 2.244 55 N HA 0.009 4.750 4.740 0.003 0.000 0.183 55 N C 0.164 175.540 175.510 -0.224 0.000 1.016 55 N CA 1.297 54.214 53.050 -0.222 0.000 0.866 55 N CB 0.064 38.437 38.487 -0.190 0.000 0.980 55 N HN 0.550 nan 8.380 nan 0.000 0.430 56 D N 0.616 120.915 120.400 -0.169 0.000 2.454 56 D HA 0.309 4.951 4.640 0.003 0.000 0.247 56 D C -0.375 175.894 176.300 -0.051 0.000 1.129 56 D CA -0.160 53.773 54.000 -0.112 0.000 0.877 56 D CB 1.464 42.219 40.800 -0.075 0.000 1.082 56 D HN 0.014 nan 8.370 nan 0.000 0.537 57 I N 2.069 122.614 120.570 -0.042 0.000 2.359 57 I HA 0.190 4.362 4.170 0.003 0.000 0.284 57 I C 1.470 177.720 176.117 0.223 0.000 1.018 57 I CA -0.433 60.919 61.300 0.086 0.000 1.173 57 I CB 1.822 39.868 38.000 0.077 0.000 1.326 57 I HN 0.322 nan 8.210 nan 0.000 0.462 58 A N 6.707 129.705 122.820 0.297 0.000 1.940 58 A HA -0.108 4.214 4.320 0.003 0.000 0.219 58 A C 0.561 178.513 177.584 0.612 0.000 1.176 58 A CA 1.667 53.961 52.037 0.428 0.000 0.631 58 A CB 0.074 19.358 19.000 0.472 0.000 0.814 58 A HN 0.567 nan 8.150 nan 0.000 0.446 59 F N -0.938 119.197 119.950 0.309 0.000 2.722 59 F HA 0.492 5.019 4.527 0.001 0.000 0.336 59 F C -1.276 174.625 175.800 0.169 0.000 1.216 59 F CA -1.832 56.248 58.000 0.134 0.000 1.065 59 F CB 0.620 39.499 39.000 -0.201 0.000 1.325 59 F HN 0.213 nan 8.300 nan 0.000 0.524 60 H N 6.346 125.468 119.070 0.087 0.000 2.511 60 H HA 0.536 5.094 4.556 0.004 0.000 0.328 60 H C -1.982 173.214 175.328 -0.221 0.000 1.044 60 H CA -0.630 55.399 56.048 -0.032 0.000 1.212 60 H CB 1.075 30.988 29.762 0.252 0.000 1.428 60 H HN 0.494 nan 8.280 nan 0.000 0.483 61 F N 5.640 125.127 119.950 -0.771 0.000 2.403 61 F HA 0.332 4.862 4.527 0.005 0.000 0.355 61 F C -0.939 174.512 175.800 -0.582 0.000 1.119 61 F CA -0.749 56.901 58.000 -0.585 0.000 1.007 61 F CB 0.791 39.528 39.000 -0.438 0.000 1.194 61 F HN 0.643 nan 8.300 nan 0.000 0.443 62 N N 7.551 125.693 118.700 -0.930 0.000 2.750 62 N HA 0.414 5.156 4.740 0.003 0.000 0.253 62 N C -3.124 171.871 175.510 -0.859 0.000 1.408 62 N CA -2.287 50.271 53.050 -0.820 0.000 0.780 62 N CB 1.108 39.193 38.487 -0.669 0.000 1.191 62 N HN 0.105 nan 8.380 nan 0.000 0.511 63 P HA 0.121 nan 4.420 nan 0.000 0.264 63 P C -0.842 175.943 177.300 -0.858 0.000 1.193 63 P CA 0.343 62.814 63.100 -1.048 0.000 0.763 63 P CB 0.476 31.320 31.700 -1.427 0.000 0.810 64 R N 2.912 122.901 120.500 -0.853 0.000 2.473 64 R HA 0.341 4.683 4.340 0.003 0.000 0.303 64 R C -0.627 175.322 176.300 -0.586 0.000 1.002 64 R CA -0.482 55.216 56.100 -0.670 0.000 0.884 64 R CB 0.751 30.518 30.300 -0.889 0.000 1.173 64 R HN 0.393 nan 8.270 nan 0.000 0.464 65 F N 2.399 122.211 119.950 -0.231 0.000 2.659 65 F HA 0.196 4.724 4.527 0.001 0.000 0.360 65 F C 0.293 176.056 175.800 -0.061 0.000 1.218 65 F CA 0.122 58.056 58.000 -0.110 0.000 1.317 65 F CB 0.176 39.139 39.000 -0.061 0.000 1.697 65 F HN 0.311 nan 8.300 nan 0.000 0.637 66 E N -0.158 120.062 120.200 0.033 0.000 2.356 66 E HA 0.260 4.612 4.350 0.003 0.000 0.275 66 E C -0.429 176.279 176.600 0.181 0.000 0.904 66 E CA -1.003 55.456 56.400 0.098 0.000 0.757 66 E CB 1.485 31.233 29.700 0.081 0.000 1.232 66 E HN 0.340 nan 8.360 nan 0.000 0.442 67 E N 0.776 121.060 120.200 0.140 0.000 2.328 67 E HA -0.341 4.011 4.350 0.003 0.000 0.233 67 E C 0.657 177.319 176.600 0.104 0.000 1.219 67 E CA 0.494 56.960 56.400 0.109 0.000 0.717 67 E CB -1.612 28.143 29.700 0.092 0.000 1.210 67 E HN 1.028 nan 8.360 nan 0.000 0.381 68 G N -1.046 107.811 108.800 0.095 0.000 2.258 68 G HA2 -0.096 3.866 3.960 0.003 0.000 0.233 68 G HA3 -0.096 3.866 3.960 0.003 0.000 0.233 68 G C 0.605 175.548 174.900 0.073 0.000 1.006 68 G CA 0.200 45.344 45.100 0.075 0.000 0.620 68 G HN 1.591 nan 8.290 nan 0.000 0.511 69 G N -0.942 107.918 108.800 0.099 0.000 3.444 69 G HA2 0.578 4.540 3.960 0.003 0.000 0.685 69 G HA3 0.578 4.540 3.960 0.003 0.000 0.685 69 G C -0.553 174.385 174.900 0.064 0.000 1.145 69 G CA 0.191 45.276 45.100 -0.027 0.000 0.973 69 G HN 2.211 nan 8.290 nan 0.000 0.525 70 Y N -1.049 119.131 120.300 -0.200 0.000 2.638 70 Y HA 0.802 5.354 4.550 0.003 0.000 0.335 70 Y C -0.817 174.951 175.900 -0.219 0.000 1.155 70 Y CA -1.736 56.273 58.100 -0.151 0.000 1.046 70 Y CB 1.306 39.701 38.460 -0.107 0.000 1.303 70 Y HN 0.723 nan 8.280 nan 0.000 0.460 71 V N 2.612 122.480 119.914 -0.077 0.000 2.487 71 V HA 0.510 4.631 4.120 0.003 0.000 0.298 71 V C -0.596 175.414 176.094 -0.140 0.000 1.028 71 V CA -0.937 61.196 62.300 -0.277 0.000 0.860 71 V CB 1.496 33.203 31.823 -0.194 0.000 0.991 71 V HN 0.730 nan 8.190 nan 0.000 0.427 72 V N 3.619 123.379 119.914 -0.258 0.000 2.465 72 V HA 0.350 4.471 4.120 0.003 0.000 0.279 72 V C -0.069 175.937 176.094 -0.146 0.000 1.045 72 V CA -0.205 62.023 62.300 -0.119 0.000 0.938 72 V CB 1.341 33.097 31.823 -0.112 0.000 0.986 72 V HN 1.026 nan 8.190 nan 0.000 0.467 73 C N 5.334 124.641 119.300 0.013 0.000 2.369 73 C HA 0.737 5.199 4.460 0.003 0.000 0.322 73 C C 0.148 175.210 174.990 0.120 0.000 1.258 73 C CA -0.736 58.326 59.018 0.075 0.000 1.487 73 C CB 0.779 28.597 27.740 0.130 0.000 2.165 73 C HN 0.933 nan 8.230 nan 0.000 0.483 74 N N 0.290 119.091 118.700 0.169 0.000 2.934 74 N HA 0.603 5.345 4.740 0.003 0.000 0.253 74 N C -1.426 174.423 175.510 0.564 0.000 1.466 74 N CA -0.172 53.091 53.050 0.355 0.000 0.858 74 N CB 2.332 40.908 38.487 0.149 0.000 1.459 74 N HN 0.601 nan 8.380 nan 0.000 0.532 75 T N 0.792 115.731 114.554 0.642 0.000 2.876 75 T HA 0.422 4.774 4.350 0.003 0.000 0.289 75 T C -0.870 174.075 174.700 0.408 0.000 1.014 75 T CA -0.579 61.849 62.100 0.547 0.000 0.986 75 T CB 1.399 70.546 68.868 0.465 0.000 1.021 75 T HN 0.314 nan 8.240 nan 0.000 0.458 76 K N 2.592 123.022 120.400 0.050 0.000 2.323 76 K HA 0.457 4.778 4.320 0.003 0.000 0.259 76 K C -1.052 175.432 176.600 -0.194 0.000 0.947 76 K CA -0.564 55.490 56.287 -0.387 0.000 0.819 76 K CB 1.168 32.966 32.500 -1.170 0.000 1.109 76 K HN 0.598 nan 8.250 nan 0.000 0.429 77 Q N 2.588 122.294 119.800 -0.157 0.000 2.337 77 Q HA 0.279 4.620 4.340 0.003 0.000 0.270 77 Q C -0.749 175.179 176.000 -0.120 0.000 1.043 77 Q CA -0.864 54.882 55.803 -0.094 0.000 0.794 77 Q CB 1.673 30.397 28.738 -0.024 0.000 1.281 77 Q HN 0.676 nan 8.270 nan 0.000 0.446 78 N N 1.423 120.056 118.700 -0.112 0.000 2.708 78 N HA -0.263 4.478 4.740 0.003 0.000 0.251 78 N C 0.546 175.974 175.510 -0.136 0.000 1.017 78 N CA 1.299 54.286 53.050 -0.106 0.000 0.742 78 N CB -1.115 37.331 38.487 -0.069 0.000 0.943 78 N HN 1.170 nan 8.380 nan 0.000 0.539 79 G N -0.973 107.705 108.800 -0.204 0.000 2.184 79 G HA2 -0.337 3.624 3.960 0.003 0.000 0.264 79 G HA3 -0.337 3.624 3.960 0.003 0.000 0.264 79 G C -0.190 174.533 174.900 -0.295 0.000 0.975 79 G CA 0.662 45.613 45.100 -0.248 0.000 0.642 79 G HN 0.580 nan 8.290 nan 0.000 0.536 80 Q N -0.920 118.721 119.800 -0.265 0.000 2.331 80 Q HA 0.467 4.809 4.340 0.003 0.000 0.267 80 Q C -0.506 175.390 176.000 -0.174 0.000 1.006 80 Q CA -0.900 54.793 55.803 -0.184 0.000 0.818 80 Q CB 1.346 30.049 28.738 -0.059 0.000 1.276 80 Q HN 0.403 nan 8.270 nan 0.000 0.450 81 W N 1.475 122.771 121.300 -0.007 0.000 2.210 81 W HA 0.288 4.949 4.660 0.002 0.000 0.330 81 W C 1.097 177.634 176.519 0.030 0.000 1.334 81 W CA -0.361 56.985 57.345 0.001 0.000 1.227 81 W CB 0.643 30.089 29.460 -0.022 0.000 1.178 81 W HN 0.748 nan 8.180 nan 0.000 0.560 82 G N 3.136 112.158 108.800 0.370 0.000 2.509 82 G HA2 0.432 4.393 3.960 0.003 0.000 0.269 82 G HA3 0.432 4.393 3.960 0.003 0.000 0.269 82 G C -2.423 172.605 174.900 0.213 0.000 1.416 82 G CA -1.137 44.109 45.100 0.242 0.000 1.052 82 G HN 0.258 nan 8.290 nan 0.000 0.542 83 P HA 0.180 nan 4.420 nan 0.000 0.276 83 P C -0.373 177.012 177.300 0.142 0.000 1.243 83 P CA 0.072 63.245 63.100 0.121 0.000 0.768 83 P CB 1.070 32.825 31.700 0.091 0.000 0.856 84 E N 2.136 122.395 120.200 0.098 0.000 2.390 84 E HA 0.093 4.445 4.350 0.003 0.000 0.261 84 E C -0.156 176.510 176.600 0.111 0.000 1.076 84 E CA -0.037 56.420 56.400 0.094 0.000 0.905 84 E CB 0.602 30.318 29.700 0.027 0.000 0.984 84 E HN 0.442 nan 8.360 nan 0.000 0.427 85 E N 2.206 122.496 120.200 0.151 0.000 2.102 85 E HA 0.204 4.556 4.350 0.003 0.000 0.263 85 E C -0.808 175.845 176.600 0.089 0.000 0.894 85 E CA -0.349 56.132 56.400 0.135 0.000 0.746 85 E CB 1.160 30.998 29.700 0.230 0.000 1.129 85 E HN 0.118 nan 8.360 nan 0.000 0.416 86 R N 2.748 123.278 120.500 0.050 0.000 2.215 86 R HA 0.196 4.538 4.340 0.003 0.000 0.336 86 R C -0.307 176.004 176.300 0.018 0.000 0.996 86 R CA -0.861 55.272 56.100 0.054 0.000 0.847 86 R CB 0.791 31.091 30.300 -0.000 0.000 1.127 86 R HN 0.061 nan 8.270 nan 0.000 0.465 87 K N 3.622 124.031 120.400 0.015 0.000 2.284 87 K HA 0.126 4.448 4.320 0.003 0.000 0.287 87 K C 0.152 176.785 176.600 0.054 0.000 1.081 87 K CA -0.104 56.155 56.287 -0.046 0.000 0.910 87 K CB 0.613 32.967 32.500 -0.243 0.000 1.088 87 K HN 0.365 nan 8.250 nan 0.000 0.478 88 M N 4.130 123.743 119.600 0.022 0.000 3.759 88 M HA 0.155 4.636 4.480 0.003 0.000 0.190 88 M C -0.575 175.764 176.300 0.065 0.000 1.478 88 M CA 0.537 55.860 55.300 0.038 0.000 1.691 88 M CB -1.450 31.135 32.600 -0.024 0.000 1.113 88 M HN 0.616 nan 8.290 nan 0.000 0.542 89 Q N 1.331 121.205 119.800 0.123 0.000 2.426 89 Q HA 0.495 4.836 4.340 0.003 0.000 0.278 89 Q C -1.822 174.236 176.000 0.096 0.000 1.007 89 Q CA -0.621 55.258 55.803 0.126 0.000 0.850 89 Q CB 2.486 31.336 28.738 0.187 0.000 1.427 89 Q HN 0.326 nan 8.270 nan 0.000 0.391 90 M N 5.529 125.104 119.600 -0.042 0.000 2.023 90 M HA 0.434 4.916 4.480 0.003 0.000 0.325 90 M C -2.285 173.858 176.300 -0.261 0.000 0.963 90 M CA -2.018 53.159 55.300 -0.206 0.000 0.928 90 M CB 1.299 33.752 32.600 -0.245 0.000 1.429 90 M HN 0.459 nan 8.290 nan 0.000 0.404 91 P HA 0.153 nan 4.420 nan 0.000 0.255 91 P C -0.648 176.238 177.300 -0.691 0.000 1.248 91 P CA 0.378 63.070 63.100 -0.681 0.000 0.807 91 P CB 0.010 30.987 31.700 -1.205 0.000 1.150 92 F N 0.260 120.080 119.950 -0.216 0.000 2.440 92 F HA 0.585 5.112 4.527 0.001 0.000 0.328 92 F C 0.852 176.766 175.800 0.191 0.000 1.070 92 F CA -0.656 57.356 58.000 0.020 0.000 1.011 92 F CB 1.166 40.235 39.000 0.115 0.000 1.226 92 F HN -0.265 nan 8.300 nan 0.000 0.491 93 Q N 1.297 121.358 119.800 0.435 0.000 2.331 93 Q HA 0.329 4.671 4.340 0.003 0.000 0.272 93 Q C -1.349 174.750 176.000 0.165 0.000 1.062 93 Q CA -1.010 54.965 55.803 0.288 0.000 0.806 93 Q CB 1.798 30.621 28.738 0.140 0.000 1.312 93 Q HN 0.537 nan 8.270 nan 0.000 0.431 94 K N 1.196 121.584 120.400 -0.020 0.000 2.484 94 K HA 0.174 4.496 4.320 0.003 0.000 0.280 94 K C 0.718 177.222 176.600 -0.159 0.000 1.013 94 K CA 1.262 57.406 56.287 -0.238 0.000 1.029 94 K CB 0.265 32.542 32.500 -0.372 0.000 0.902 94 K HN 0.939 nan 8.250 nan 0.000 0.481 95 G N 2.369 111.076 108.800 -0.155 0.000 2.184 95 G HA2 -0.241 3.721 3.960 0.003 0.000 0.264 95 G HA3 -0.241 3.721 3.960 0.003 0.000 0.264 95 G C -0.018 174.847 174.900 -0.059 0.000 0.975 95 G CA -0.014 45.010 45.100 -0.125 0.000 0.642 95 G HN 0.396 nan 8.290 nan 0.000 0.536 96 M N 1.045 120.647 119.600 0.003 0.000 2.508 96 M HA 0.436 4.918 4.480 0.003 0.000 0.327 96 M C -2.344 173.992 176.300 0.059 0.000 1.160 96 M CA -2.792 52.527 55.300 0.031 0.000 0.980 96 M CB 1.348 33.986 32.600 0.063 0.000 1.693 96 M HN -0.043 nan 8.290 nan 0.000 0.452 97 P HA 0.355 nan 4.420 nan 0.000 0.275 97 P C -1.308 176.005 177.300 0.022 0.000 1.228 97 P CA -0.017 63.018 63.100 -0.108 0.000 0.786 97 P CB 0.278 31.899 31.700 -0.130 0.000 0.927 98 F N -1.588 118.367 119.950 0.008 0.000 2.613 98 F HA 0.632 5.161 4.527 0.004 0.000 0.314 98 F C -0.756 175.031 175.800 -0.021 0.000 1.075 98 F CA -1.596 56.432 58.000 0.047 0.000 0.945 98 F CB 1.640 40.796 39.000 0.260 0.000 1.310 98 F HN 0.211 nan 8.300 nan 0.000 0.467 99 E N 2.405 122.780 120.200 0.292 0.000 2.141 99 E HA 0.429 4.781 4.350 0.003 0.000 0.259 99 E C -2.011 174.724 176.600 0.225 0.000 0.883 99 E CA -0.891 55.612 56.400 0.172 0.000 0.744 99 E CB 1.640 31.366 29.700 0.044 0.000 1.150 99 E HN 0.742 nan 8.360 nan 0.000 0.420 100 L N 6.006 127.404 121.223 0.291 0.000 2.280 100 L HA 0.396 4.738 4.340 0.003 0.000 0.287 100 L C -1.362 175.445 176.870 -0.104 0.000 1.023 100 L CA -0.548 54.322 54.840 0.051 0.000 0.819 100 L CB 1.079 43.186 42.059 0.080 0.000 1.212 100 L HN 0.602 nan 8.230 nan 0.000 0.420 101 C N 6.007 125.162 119.300 -0.242 0.000 2.340 101 C HA 0.650 5.112 4.460 0.003 0.000 0.323 101 C C -0.788 174.034 174.990 -0.279 0.000 1.260 101 C CA -0.756 58.175 59.018 -0.147 0.000 1.464 101 C CB -0.233 27.493 27.740 -0.023 0.000 2.156 101 C HN 0.700 nan 8.230 nan 0.000 0.476 102 F N 6.406 126.405 119.950 0.081 0.000 2.388 102 F HA 0.562 5.092 4.527 0.005 0.000 0.358 102 F C -0.003 175.890 175.800 0.155 0.000 1.122 102 F CA -0.680 57.393 58.000 0.122 0.000 1.056 102 F CB 1.310 40.365 39.000 0.091 0.000 1.155 102 F HN 0.423 nan 8.300 nan 0.000 0.461 103 L N 5.228 126.640 121.223 0.316 0.000 2.296 103 L HA 0.651 4.993 4.340 0.003 0.000 0.286 103 L C -0.921 176.047 176.870 0.163 0.000 1.023 103 L CA -0.681 54.284 54.840 0.208 0.000 0.812 103 L CB 1.459 43.602 42.059 0.139 0.000 1.223 103 L HN 0.329 nan 8.230 nan 0.000 0.421 104 V N 6.065 125.991 119.914 0.020 0.000 2.334 104 V HA 0.392 4.514 4.120 0.003 0.000 0.267 104 V C 0.336 176.283 176.094 -0.244 0.000 1.040 104 V CA -0.470 61.672 62.300 -0.263 0.000 0.866 104 V CB 0.312 31.885 31.823 -0.416 0.000 1.019 104 V HN 0.839 nan 8.190 nan 0.000 0.468 105 Q N 2.882 122.559 119.800 -0.205 0.000 2.166 105 Q HA 0.452 4.794 4.340 0.003 0.000 0.226 105 Q C 1.165 177.114 176.000 -0.085 0.000 0.989 105 Q CA -0.828 54.904 55.803 -0.119 0.000 0.966 105 Q CB 1.669 30.370 28.738 -0.061 0.000 1.173 105 Q HN 0.539 nan 8.270 nan 0.000 0.509 106 R N -0.068 120.446 120.500 0.024 0.000 2.096 106 R HA -0.098 4.243 4.340 0.003 0.000 0.235 106 R C 1.440 177.912 176.300 0.288 0.000 1.127 106 R CA 1.942 58.145 56.100 0.172 0.000 0.968 106 R CB 0.124 30.497 30.300 0.120 0.000 0.861 106 R HN 0.507 nan 8.270 nan 0.000 0.440 107 S N -0.417 115.371 115.700 0.146 0.000 2.497 107 S HA 0.041 4.513 4.470 0.003 0.000 0.218 107 S C -0.182 174.315 174.600 -0.171 0.000 1.023 107 S CA 0.004 58.266 58.200 0.103 0.000 0.913 107 S CB 0.458 63.664 63.200 0.011 0.000 0.800 107 S HN 0.447 nan 8.310 nan 0.000 0.505 108 E N -0.023 119.937 120.200 -0.400 0.000 2.430 108 E HA 0.347 4.699 4.350 0.003 0.000 0.279 108 E C -1.670 174.581 176.600 -0.582 0.000 1.003 108 E CA -0.820 55.177 56.400 -0.672 0.000 0.801 108 E CB 0.420 29.966 29.700 -0.257 0.000 1.313 108 E HN 0.059 nan 8.360 nan 0.000 0.459 109 F N 1.144 120.870 119.950 -0.373 0.000 2.412 109 F HA 0.331 4.859 4.527 0.001 0.000 0.348 109 F C 0.907 176.723 175.800 0.028 0.000 1.102 109 F CA -0.252 57.708 58.000 -0.067 0.000 1.196 109 F CB 1.007 40.006 39.000 -0.001 0.000 1.144 109 F HN -0.017 nan 8.300 nan 0.000 0.541 110 K N 3.082 123.656 120.400 0.289 0.000 2.182 110 K HA 0.602 4.923 4.320 0.003 0.000 0.262 110 K C -1.068 175.697 176.600 0.276 0.000 0.957 110 K CA -0.687 55.791 56.287 0.319 0.000 0.842 110 K CB 2.327 34.994 32.500 0.278 0.000 1.099 110 K HN 0.308 nan 8.250 nan 0.000 0.438 111 V N 4.373 124.393 119.914 0.177 0.000 2.409 111 V HA 0.360 4.481 4.120 0.003 0.000 0.291 111 V C -0.285 175.761 176.094 -0.079 0.000 1.020 111 V CA -0.846 61.425 62.300 -0.048 0.000 0.848 111 V CB 1.485 33.265 31.823 -0.070 0.000 0.990 111 V HN 0.630 nan 8.190 nan 0.000 0.430 112 M N 5.242 124.775 119.600 -0.111 0.000 2.205 112 M HA 0.552 5.034 4.480 0.003 0.000 0.344 112 M C -0.741 175.472 176.300 -0.144 0.000 1.085 112 M CA -0.639 54.628 55.300 -0.055 0.000 1.001 112 M CB 1.430 34.036 32.600 0.009 0.000 1.626 112 M HN 0.306 nan 8.290 nan 0.000 0.442 113 V N 4.671 124.490 119.914 -0.157 0.000 2.384 113 V HA 0.336 4.458 4.120 0.003 0.000 0.287 113 V C 0.335 176.328 176.094 -0.169 0.000 1.020 113 V CA -0.677 61.460 62.300 -0.272 0.000 0.850 113 V CB 1.191 32.615 31.823 -0.665 0.000 0.987 113 V HN 0.963 nan 8.190 nan 0.000 0.436 114 N N 4.135 122.788 118.700 -0.079 0.000 2.740 114 N HA -0.205 4.536 4.740 0.003 0.000 0.248 114 N C 0.721 176.222 175.510 -0.015 0.000 1.062 114 N CA 1.115 54.147 53.050 -0.029 0.000 0.704 114 N CB -0.881 37.578 38.487 -0.047 0.000 0.968 114 N HN 0.983 nan 8.380 nan 0.000 0.547 115 K N -2.706 117.693 120.400 -0.002 0.000 3.529 115 K HA -0.250 4.072 4.320 0.003 0.000 0.313 115 K C -0.302 176.319 176.600 0.036 0.000 1.316 115 K CA 1.715 58.014 56.287 0.019 0.000 0.988 115 K CB -0.487 32.025 32.500 0.021 0.000 1.252 115 K HN 0.453 nan 8.250 nan 0.000 0.438 116 K N 0.659 121.074 120.400 0.025 0.000 2.138 116 K HA 0.248 4.570 4.320 0.003 0.000 0.263 116 K C -0.211 176.455 176.600 0.110 0.000 0.965 116 K CA -0.831 55.497 56.287 0.068 0.000 0.868 116 K CB 0.851 33.376 32.500 0.042 0.000 1.083 116 K HN -0.021 nan 8.250 nan 0.000 0.443 117 F N 3.073 123.046 119.950 0.038 0.000 2.608 117 F HA -0.068 4.459 4.527 -0.000 0.000 0.380 117 F C 0.405 176.284 175.800 0.130 0.000 1.083 117 F CA 0.120 58.156 58.000 0.060 0.000 1.266 117 F CB 0.231 39.251 39.000 0.032 0.000 1.076 117 F HN 0.571 nan 8.300 nan 0.000 0.574 118 F N 6.443 125.878 119.950 -0.859 0.000 2.539 118 F HA 0.376 4.905 4.527 0.003 0.000 0.277 118 F C -0.243 175.029 175.800 -0.880 0.000 0.925 118 F CA 1.014 58.610 58.000 -0.673 0.000 1.193 118 F CB -0.041 38.749 39.000 -0.349 0.000 1.128 118 F HN 0.258 nan 8.300 nan 0.000 0.740 119 V N -0.257 119.043 119.914 -1.023 0.000 3.078 119 V HA 0.505 4.627 4.120 0.003 0.000 0.311 119 V C -1.036 174.948 176.094 -0.184 0.000 1.138 119 V CA -0.832 61.057 62.300 -0.684 0.000 1.007 119 V CB 1.385 32.983 31.823 -0.376 0.000 1.045 119 V HN 0.347 nan 8.190 nan 0.000 0.432 120 Q N 1.112 121.000 119.800 0.148 0.000 2.257 120 Q HA 0.576 4.918 4.340 0.003 0.000 0.262 120 Q C -2.202 173.893 176.000 0.158 0.000 0.997 120 Q CA -0.825 55.126 55.803 0.246 0.000 0.873 120 Q CB 2.227 31.129 28.738 0.273 0.000 1.312 120 Q HN 0.918 nan 8.270 nan 0.000 0.450 121 Y N 1.970 122.221 120.300 -0.081 0.000 2.315 121 Y HA 0.209 4.760 4.550 0.003 0.000 0.324 121 Y C -1.112 174.669 175.900 -0.199 0.000 1.062 121 Y CA -0.540 57.433 58.100 -0.210 0.000 1.159 121 Y CB 1.454 39.535 38.460 -0.632 0.000 1.145 121 Y HN 0.579 nan 8.280 nan 0.000 0.442 122 Q N 4.919 124.402 119.800 -0.527 0.000 2.313 122 Q HA 0.105 4.447 4.340 0.003 0.000 0.266 122 Q C -0.453 175.287 176.000 -0.434 0.000 0.989 122 Q CA -0.241 55.302 55.803 -0.433 0.000 0.890 122 Q CB 0.499 29.076 28.738 -0.267 0.000 1.200 122 Q HN 0.593 nan 8.270 nan 0.000 0.396 123 H N 3.015 122.034 119.070 -0.084 0.000 3.107 123 H HA -0.027 4.530 4.556 0.002 0.000 0.301 123 H C 0.685 176.015 175.328 0.003 0.000 0.981 123 H CA 0.750 56.822 56.048 0.040 0.000 1.443 123 H CB 0.464 30.282 29.762 0.093 0.000 1.479 123 H HN 0.544 nan 8.280 nan 0.000 0.564 124 R N 1.983 122.586 120.500 0.172 0.000 2.223 124 R HA 0.112 4.454 4.340 0.003 0.000 0.198 124 R C 0.487 176.867 176.300 0.132 0.000 0.984 124 R CA 0.416 56.587 56.100 0.118 0.000 1.018 124 R CB 0.711 31.090 30.300 0.132 0.000 0.945 124 R HN 0.419 nan 8.270 nan 0.000 0.479 125 V N -2.123 117.895 119.914 0.173 0.000 3.130 125 V HA 0.559 4.681 4.120 0.003 0.000 0.310 125 V C -2.867 173.264 176.094 0.062 0.000 1.158 125 V CA -3.088 59.274 62.300 0.104 0.000 1.029 125 V CB 1.922 33.808 31.823 0.105 0.000 1.057 125 V HN -0.172 nan 8.190 nan 0.000 0.436 126 P HA 0.251 nan 4.420 nan 0.000 0.271 126 P C -0.290 176.878 177.300 -0.220 0.000 1.216 126 P CA 0.037 63.022 63.100 -0.193 0.000 0.771 126 P CB 0.063 31.631 31.700 -0.220 0.000 0.864 127 Y N 1.329 121.502 120.300 -0.211 0.000 2.457 127 Y HA -0.077 4.476 4.550 0.005 0.000 0.292 127 Y C 2.124 177.988 175.900 -0.061 0.000 1.125 127 Y CA 1.051 59.056 58.100 -0.158 0.000 1.254 127 Y CB -1.752 36.455 38.460 -0.421 0.000 1.012 127 Y HN 0.503 nan 8.280 nan 0.000 0.555 128 H N -0.505 118.450 119.070 -0.192 0.000 2.521 128 H HA 0.033 4.591 4.556 0.002 0.000 0.286 128 H C 1.349 176.700 175.328 0.038 0.000 1.034 128 H CA 1.479 57.516 56.048 -0.019 0.000 1.278 128 H CB -0.728 28.945 29.762 -0.148 0.000 1.386 128 H HN 0.421 nan 8.280 nan 0.000 0.567 129 L N 0.876 121.792 121.223 -0.511 0.000 2.478 129 L HA 0.085 4.427 4.340 0.003 0.000 0.223 129 L C 0.088 176.943 176.870 -0.025 0.000 1.140 129 L CA -0.218 54.459 54.840 -0.271 0.000 0.842 129 L CB 0.258 42.120 42.059 -0.329 0.000 0.953 129 L HN 0.158 nan 8.230 nan 0.000 0.452 130 V N 1.656 121.617 119.914 0.079 0.000 2.470 130 V HA 0.008 4.130 4.120 0.003 0.000 0.276 130 V C 0.318 176.532 176.094 0.200 0.000 1.040 130 V CA 0.107 62.520 62.300 0.189 0.000 1.008 130 V CB 0.995 33.018 31.823 0.333 0.000 0.990 130 V HN 0.362 nan 8.190 nan 0.000 0.477 131 D N 1.506 122.006 120.400 0.166 0.000 2.540 131 D HA 0.133 4.775 4.640 0.003 0.000 0.229 131 D C 0.118 176.511 176.300 0.155 0.000 1.250 131 D CA -0.148 53.946 54.000 0.157 0.000 0.817 131 D CB 0.678 41.545 40.800 0.112 0.000 1.060 131 D HN 0.449 nan 8.370 nan 0.000 0.508 132 T N 0.871 115.526 114.554 0.168 0.000 2.991 132 T HA 0.409 4.761 4.350 0.003 0.000 0.303 132 T C -0.916 173.838 174.700 0.090 0.000 1.015 132 T CA -0.591 61.576 62.100 0.111 0.000 1.007 132 T CB 1.999 70.902 68.868 0.058 0.000 1.034 132 T HN 0.136 nan 8.240 nan 0.000 0.446 133 I N 2.857 123.463 120.570 0.061 0.000 2.377 133 I HA 0.747 4.918 4.170 0.003 0.000 0.293 133 I C -0.635 175.421 176.117 -0.101 0.000 0.987 133 I CA -0.794 60.450 61.300 -0.093 0.000 1.185 133 I CB 0.774 38.775 38.000 0.002 0.000 1.341 133 I HN 0.784 nan 8.210 nan 0.000 0.455 134 A N 7.427 130.151 122.820 -0.159 0.000 2.330 134 A HA 0.733 5.054 4.320 0.003 0.000 0.313 134 A C -1.392 176.155 177.584 -0.060 0.000 1.124 134 A CA -0.443 51.540 52.037 -0.091 0.000 0.774 134 A CB 1.494 20.453 19.000 -0.068 0.000 1.198 134 A HN 0.451 nan 8.150 nan 0.000 0.465 135 V N 2.379 122.316 119.914 0.039 0.000 2.540 135 V HA 0.808 4.930 4.120 0.003 0.000 0.302 135 V C 0.121 176.253 176.094 0.063 0.000 1.035 135 V CA -0.028 62.301 62.300 0.049 0.000 0.873 135 V CB 1.475 33.346 31.823 0.080 0.000 0.992 135 V HN 1.286 nan 8.190 nan 0.000 0.428 136 S N 2.568 118.304 115.700 0.059 0.000 2.625 136 S HA 1.011 5.483 4.470 0.003 0.000 0.271 136 S C -0.170 174.480 174.600 0.084 0.000 1.161 136 S CA 0.128 58.364 58.200 0.061 0.000 0.820 136 S CB 1.918 65.152 63.200 0.057 0.000 1.137 136 S HN 2.331 nan 8.310 nan 0.000 0.470 137 G N -0.382 108.461 108.800 0.071 0.000 2.416 137 G HA2 -0.112 3.850 3.960 0.003 0.000 0.203 137 G HA3 -0.112 3.850 3.960 0.003 0.000 0.203 137 G C -0.288 174.660 174.900 0.081 0.000 1.227 137 G CA -0.413 44.745 45.100 0.097 0.000 1.041 137 G HN 1.682 nan 8.290 nan 0.000 0.546 138 C N 1.841 121.217 119.300 0.128 0.000 2.861 138 C HA 0.601 5.063 4.460 0.003 0.000 0.542 138 C C 0.775 175.776 174.990 0.019 0.000 1.074 138 C CA 0.532 59.596 59.018 0.076 0.000 1.232 138 C CB -2.936 24.850 27.740 0.077 0.000 1.433 138 C HN 0.862 nan 8.230 nan 0.000 0.606 139 L N -1.394 119.786 121.223 -0.071 0.000 2.568 139 L HA 0.719 5.060 4.340 0.003 0.000 0.257 139 L C -1.159 175.633 176.870 -0.130 0.000 1.024 139 L CA -0.787 53.950 54.840 -0.171 0.000 0.854 139 L CB 1.751 43.537 42.059 -0.454 0.000 1.460 139 L HN 0.070 nan 8.230 nan 0.000 0.409 140 K N 1.705 122.014 120.400 -0.151 0.000 2.259 140 K HA 0.720 5.041 4.320 0.003 0.000 0.249 140 K C -1.907 174.562 176.600 -0.219 0.000 0.942 140 K CA -0.734 55.464 56.287 -0.148 0.000 0.816 140 K CB 2.226 34.650 32.500 -0.127 0.000 1.155 140 K HN 0.795 nan 8.250 nan 0.000 0.428 141 L N 2.164 123.268 121.223 -0.198 0.000 2.362 141 L HA 0.276 4.618 4.340 0.003 0.000 0.271 141 L C 1.015 177.760 176.870 -0.207 0.000 1.002 141 L CA -0.383 54.306 54.840 -0.251 0.000 0.818 141 L CB 2.141 44.065 42.059 -0.226 0.000 1.298 141 L HN 0.929 nan 8.230 nan 0.000 0.420 142 S N 1.600 117.148 115.700 -0.254 0.000 2.499 142 S HA 0.259 4.731 4.470 0.003 0.000 0.225 142 S C 0.006 174.648 174.600 0.071 0.000 1.050 142 S CA -0.113 58.025 58.200 -0.104 0.000 0.928 142 S CB 0.338 63.482 63.200 -0.093 0.000 0.803 142 S HN 0.510 nan 8.310 nan 0.000 0.506 143 F N -0.817 119.066 119.950 -0.112 0.000 2.770 143 F HA 0.731 5.249 4.527 -0.016 0.000 0.313 143 F C -1.923 173.832 175.800 -0.075 0.000 1.154 143 F CA -1.710 56.244 58.000 -0.077 0.000 0.923 143 F CB 0.811 39.785 39.000 -0.044 0.000 1.301 143 F HN -0.077 nan 8.300 nan 0.000 0.449 144 I N 1.911 122.603 120.570 0.205 0.000 2.466 144 I HA 0.572 4.744 4.170 0.003 0.000 0.289 144 I C -0.661 175.546 176.117 0.149 0.000 1.026 144 I CA -0.773 60.578 61.300 0.085 0.000 1.078 144 I CB 2.511 40.538 38.000 0.046 0.000 1.249 144 I HN 0.848 nan 8.210 nan 0.000 0.429 145 T N 1.888 116.467 114.554 0.041 0.000 2.912 145 T HA 0.718 5.070 4.350 0.003 0.000 0.288 145 T C -0.807 173.772 174.700 -0.202 0.000 1.030 145 T CA -0.654 61.481 62.100 0.059 0.000 1.020 145 T CB 1.510 70.483 68.868 0.176 0.000 1.056 145 T HN 0.220 nan 8.240 nan 0.000 0.480 146 F N 0.915 120.944 119.950 0.131 0.000 2.499 146 F HA 0.532 5.062 4.527 0.005 0.000 0.333 146 F C 0.380 176.252 175.800 0.120 0.000 1.138 146 F CA -0.798 57.288 58.000 0.143 0.000 0.945 146 F CB 2.125 41.201 39.000 0.126 0.000 1.181 146 F HN 0.508 nan 8.300 nan 0.000 0.435 147 Q N 1.259 121.219 119.800 0.265 0.000 2.421 147 Q HA 0.623 4.965 4.340 0.003 0.000 0.280 147 Q C -0.868 175.251 176.000 0.198 0.000 1.085 147 Q CA -1.058 54.868 55.803 0.205 0.000 0.807 147 Q CB 3.255 32.077 28.738 0.139 0.000 1.405 147 Q HN 0.618 nan 8.270 nan 0.000 0.419 148 T N -0.550 114.130 114.554 0.211 0.000 2.916 148 T HA 0.200 4.552 4.350 0.003 0.000 0.292 148 T C 0.073 174.920 174.700 0.245 0.000 1.064 148 T CA -0.309 61.907 62.100 0.195 0.000 1.011 148 T CB 1.651 70.620 68.868 0.168 0.000 1.152 148 T HN 0.600 nan 8.240 nan 0.000 0.510 149 Q N 0.892 120.810 119.800 0.196 0.000 2.451 149 Q HA 0.117 4.458 4.340 0.003 0.000 0.206 149 Q C 0.235 176.379 176.000 0.241 0.000 0.947 149 Q CA 0.449 56.388 55.803 0.226 0.000 0.937 149 Q CB 0.114 28.934 28.738 0.137 0.000 1.025 149 Q HN 0.578 nan 8.270 nan 0.000 0.511 150 N N 0.000 118.785 118.700 0.142 0.000 1.763 150 N HA 0.000 4.742 4.740 0.003 0.000 0.220 150 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 150 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667