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 3nqn_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXILSAEQSF TLRHPHGQAA ALAFVREPAA ALAGVRFLRG LDSDGEQVWG DATA SEQUENCE ELLVTVPLLG EVDLPFRSEI VRTPQGAELR PLTLTGERAW VAVSGQATAA DATA SEQUENCE EGGEXAFAFQ FQAHLATXXX XXXXGAAFEK XVQAAAGRTL ERVAKALPEG DATA SEQUENCE LAAGLPP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.885 174.900 -0.026 0.000 0.946 0 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 3 L N 2.337 123.525 121.223 -0.057 0.000 2.629 3 L HA 0.249 4.589 4.340 0.000 0.000 0.230 3 L C 0.499 177.334 176.870 -0.059 0.000 1.151 3 L CA 0.250 55.046 54.840 -0.073 0.000 0.924 3 L CB -0.084 41.912 42.059 -0.105 0.000 1.137 3 L HN 0.325 nan 8.230 nan 0.000 0.457 4 S N -0.801 114.883 115.700 -0.027 0.000 2.569 4 S HA 0.865 5.335 4.470 0.000 0.000 0.280 4 S C -0.658 173.971 174.600 0.049 0.000 1.111 4 S CA -0.603 57.609 58.200 0.019 0.000 0.887 4 S CB 2.969 66.175 63.200 0.010 0.000 1.095 4 S HN 0.041 nan 8.310 nan 0.000 0.476 5 A N 0.991 123.891 122.820 0.132 0.000 2.498 5 A HA 0.896 5.216 4.320 0.000 0.000 0.298 5 A C -0.976 176.764 177.584 0.260 0.000 1.075 5 A CA -0.560 51.568 52.037 0.151 0.000 0.714 5 A CB 1.879 20.927 19.000 0.079 0.000 1.299 5 A HN 0.826 nan 8.150 nan 0.000 0.407 6 E N 0.595 120.921 120.200 0.209 0.000 2.314 6 E HA 0.597 4.947 4.350 0.000 0.000 0.272 6 E C -1.814 174.931 176.600 0.242 0.000 0.884 6 E CA -0.383 56.147 56.400 0.218 0.000 0.753 6 E CB 2.200 31.978 29.700 0.130 0.000 1.213 6 E HN 0.622 nan 8.360 nan 0.000 0.432 7 Q N 1.138 121.128 119.800 0.316 0.000 2.284 7 Q HA 0.503 4.844 4.340 0.000 0.000 0.269 7 Q C -1.959 174.303 176.000 0.436 0.000 1.026 7 Q CA -0.348 55.676 55.803 0.368 0.000 0.831 7 Q CB 2.015 31.011 28.738 0.430 0.000 1.322 7 Q HN 0.360 nan 8.270 nan 0.000 0.419 8 S N 3.228 119.173 115.700 0.408 0.000 2.547 8 S HA 0.944 5.414 4.470 0.000 0.000 0.281 8 S C -1.550 173.328 174.600 0.462 0.000 1.118 8 S CA -0.508 57.882 58.200 0.317 0.000 0.947 8 S CB 0.706 63.995 63.200 0.150 0.000 1.053 8 S HN 0.572 nan 8.310 nan 0.000 0.482 9 F N -1.177 118.905 119.950 0.220 0.000 2.858 9 F HA 0.777 5.304 4.527 0.000 0.000 0.319 9 F C -0.772 175.195 175.800 0.278 0.000 1.166 9 F CA -1.030 57.093 58.000 0.205 0.000 0.899 9 F CB 0.712 39.822 39.000 0.183 0.000 1.332 9 F HN 0.493 nan 8.300 nan 0.000 0.461 10 T N 0.014 114.785 114.554 0.362 0.000 2.907 10 T HA 0.869 5.219 4.350 0.000 0.000 0.292 10 T C -1.288 173.635 174.700 0.372 0.000 1.043 10 T CA -0.786 61.468 62.100 0.257 0.000 1.003 10 T CB 2.002 70.939 68.868 0.114 0.000 1.084 10 T HN 0.874 nan 8.240 nan 0.000 0.483 11 L N 1.147 122.579 121.223 0.349 0.000 2.445 11 L HA 0.570 4.910 4.340 0.000 0.000 0.262 11 L C -0.112 176.842 176.870 0.141 0.000 0.974 11 L CA -1.135 53.861 54.840 0.261 0.000 0.822 11 L CB 2.640 44.892 42.059 0.321 0.000 1.339 11 L HN 0.589 nan 8.230 nan 0.000 0.409 12 R N 1.175 121.713 120.500 0.062 0.000 2.265 12 R HA 0.274 4.614 4.340 0.000 0.000 0.314 12 R C -0.456 175.829 176.300 -0.025 0.000 1.053 12 R CA -0.735 55.382 56.100 0.028 0.000 0.931 12 R CB 0.701 31.011 30.300 0.016 0.000 1.024 12 R HN 0.422 nan 8.270 nan 0.000 0.457 13 H N 5.800 124.825 119.070 -0.074 0.000 2.800 13 H HA 0.099 4.655 4.556 0.000 0.000 0.291 13 H C -1.570 173.698 175.328 -0.100 0.000 1.076 13 H CA -2.244 53.721 56.048 -0.139 0.000 1.452 13 H CB 1.406 31.090 29.762 -0.131 0.000 1.461 13 H HN 0.438 nan 8.280 nan 0.000 0.488 14 P HA -0.105 nan 4.420 nan 0.000 0.228 14 P C 0.474 177.909 177.300 0.225 0.000 1.151 14 P CA 0.966 64.062 63.100 -0.007 0.000 0.770 14 P CB 0.387 32.003 31.700 -0.141 0.000 0.786 15 H N -1.059 118.219 119.070 0.347 0.000 2.551 15 H HA 0.408 4.964 4.556 0.000 0.000 0.271 15 H C 1.544 176.907 175.328 0.058 0.000 0.984 15 H CA 0.480 56.634 56.048 0.178 0.000 1.164 15 H CB 0.052 29.919 29.762 0.174 0.000 1.437 15 H HN 0.171 nan 8.280 nan 0.000 0.550 16 G N 0.413 109.311 108.800 0.163 0.000 2.549 16 G HA2 -0.244 3.716 3.960 0.000 0.000 0.404 16 G HA3 -0.244 3.716 3.960 0.000 0.000 0.404 16 G C 0.628 175.516 174.900 -0.019 0.000 1.292 16 G CA 0.037 45.170 45.100 0.055 0.000 0.935 16 G HN 0.282 nan 8.290 nan 0.000 0.512 17 Q N -0.564 119.228 119.800 -0.014 0.000 2.050 17 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 17 Q C 3.056 179.029 176.000 -0.045 0.000 0.980 17 Q CA 2.731 58.518 55.803 -0.027 0.000 0.840 17 Q CB -0.394 28.334 28.738 -0.017 0.000 0.898 17 Q HN 1.310 nan 8.270 nan 0.000 0.424 18 A N 0.807 123.603 122.820 -0.039 0.000 1.883 18 A HA -0.190 4.130 4.320 0.000 0.000 0.217 18 A C 2.278 179.822 177.584 -0.066 0.000 1.186 18 A CA 1.939 53.954 52.037 -0.037 0.000 0.624 18 A CB -1.092 17.894 19.000 -0.022 0.000 0.822 18 A HN 0.564 nan 8.150 nan 0.000 0.444 19 A N -0.330 122.408 122.820 -0.136 0.000 1.902 19 A HA 0.174 4.494 4.320 0.000 0.000 0.217 19 A C 2.510 179.866 177.584 -0.380 0.000 1.181 19 A CA 2.104 53.968 52.037 -0.287 0.000 0.623 19 A CB -1.013 17.708 19.000 -0.466 0.000 0.818 19 A HN 1.093 nan 8.150 nan 0.000 0.443 20 A N -0.281 122.341 122.820 -0.330 0.000 1.902 20 A HA -0.052 4.268 4.320 0.000 0.000 0.217 20 A C 2.185 179.815 177.584 0.076 0.000 1.181 20 A CA 1.514 53.510 52.037 -0.069 0.000 0.623 20 A CB -0.597 18.398 19.000 -0.009 0.000 0.818 20 A HN 0.470 nan 8.150 nan 0.000 0.443 21 L N -0.868 120.365 121.223 0.017 0.000 2.046 21 L HA -0.196 4.144 4.340 0.000 0.000 0.208 21 L C 3.128 180.038 176.870 0.066 0.000 1.077 21 L CA 1.075 55.935 54.840 0.034 0.000 0.747 21 L CB -0.516 41.545 42.059 0.003 0.000 0.896 21 L HN 0.448 nan 8.230 nan 0.000 0.432 22 A N -0.276 122.580 122.820 0.060 0.000 1.902 22 A HA -0.281 4.039 4.320 0.000 0.000 0.217 22 A C 2.175 179.837 177.584 0.131 0.000 1.181 22 A CA 1.606 53.688 52.037 0.074 0.000 0.623 22 A CB -0.888 18.148 19.000 0.060 0.000 0.818 22 A HN 0.399 nan 8.150 nan 0.000 0.443 23 F N 1.157 121.138 119.950 0.052 0.000 2.095 23 F HA -0.215 4.313 4.527 0.000 0.000 0.298 23 F C 2.312 178.202 175.800 0.150 0.000 1.104 23 F CA 2.415 60.493 58.000 0.131 0.000 1.232 23 F CB -0.227 38.913 39.000 0.234 0.000 0.987 23 F HN 0.135 nan 8.300 nan 0.000 0.475 24 V N -1.250 118.842 119.914 0.297 0.000 2.970 24 V HA -0.062 4.058 4.120 0.000 0.000 0.260 24 V C 1.874 178.005 176.094 0.062 0.000 1.100 24 V CA 1.490 63.911 62.300 0.203 0.000 1.122 24 V CB -0.876 31.072 31.823 0.207 0.000 0.721 24 V HN 0.327 nan 8.190 nan 0.000 0.483 25 R N 0.861 121.383 120.500 0.036 0.000 2.317 25 R HA 0.209 4.549 4.340 0.000 0.000 0.208 25 R C 0.501 176.794 176.300 -0.011 0.000 0.914 25 R CA 0.411 56.520 56.100 0.014 0.000 1.060 25 R CB 0.150 30.461 30.300 0.019 0.000 1.015 25 R HN 0.580 nan 8.270 nan 0.000 0.498 26 E N 0.872 121.039 120.200 -0.054 0.000 2.795 26 E HA 0.155 4.505 4.350 0.000 0.000 0.226 26 E C -2.077 174.455 176.600 -0.113 0.000 1.088 26 E CA -2.545 53.810 56.400 -0.074 0.000 0.812 26 E CB 0.931 30.587 29.700 -0.074 0.000 1.328 26 E HN -0.131 nan 8.360 nan 0.000 0.410 27 P HA -0.099 nan 4.420 nan 0.000 0.219 27 P C 1.075 178.352 177.300 -0.039 0.000 1.150 27 P CA 1.194 64.280 63.100 -0.024 0.000 0.814 27 P CB 0.278 32.012 31.700 0.056 0.000 0.787 28 A N 1.002 123.783 122.820 -0.064 0.000 1.865 28 A HA -0.140 4.180 4.320 0.000 0.000 0.217 28 A C 2.526 180.056 177.584 -0.090 0.000 1.191 28 A CA 2.597 54.577 52.037 -0.096 0.000 0.623 28 A CB -1.614 17.282 19.000 -0.174 0.000 0.826 28 A HN 0.236 nan 8.150 nan 0.000 0.444 29 A N -0.324 122.434 122.820 -0.103 0.000 1.877 29 A HA 0.144 4.464 4.320 0.000 0.000 0.216 29 A C 2.554 180.069 177.584 -0.114 0.000 1.186 29 A CA 2.374 54.353 52.037 -0.097 0.000 0.620 29 A CB -1.149 17.796 19.000 -0.091 0.000 0.822 29 A HN 1.134 nan 8.150 nan 0.000 0.443 30 A N -0.349 122.347 122.820 -0.207 0.000 1.877 30 A HA -0.045 4.275 4.320 0.000 0.000 0.216 30 A C 2.148 179.686 177.584 -0.077 0.000 1.186 30 A CA 1.532 53.422 52.037 -0.244 0.000 0.620 30 A CB -0.659 18.043 19.000 -0.496 0.000 0.822 30 A HN 0.470 nan 8.150 nan 0.000 0.443 31 L N -0.721 120.472 121.223 -0.049 0.000 2.275 31 L HA -0.154 4.186 4.340 0.000 0.000 0.215 31 L C 2.946 179.807 176.870 -0.015 0.000 1.119 31 L CA 0.697 55.526 54.840 -0.019 0.000 0.790 31 L CB -0.449 41.632 42.059 0.037 0.000 0.919 31 L HN 0.449 nan 8.230 nan 0.000 0.443 32 A N 0.345 123.150 122.820 -0.025 0.000 2.019 32 A HA -0.119 4.201 4.320 0.000 0.000 0.219 32 A C 2.336 179.897 177.584 -0.038 0.000 1.164 32 A CA 1.511 53.531 52.037 -0.029 0.000 0.644 32 A CB -0.974 18.002 19.000 -0.041 0.000 0.805 32 A HN 0.443 nan 8.150 nan 0.000 0.449 33 G N -0.806 107.975 108.800 -0.033 0.000 2.509 33 G HA2 0.176 4.136 3.960 0.000 0.000 0.218 33 G HA3 0.176 4.136 3.960 0.000 0.000 0.218 33 G C 0.499 175.356 174.900 -0.072 0.000 1.124 33 G CA 0.685 45.761 45.100 -0.040 0.000 0.776 33 G HN 0.291 nan 8.290 nan 0.000 0.547 34 V N 2.116 121.988 119.914 -0.070 0.000 2.405 34 V HA 0.117 4.237 4.120 0.000 0.000 0.264 34 V C 1.720 177.730 176.094 -0.141 0.000 1.048 34 V CA -0.281 61.967 62.300 -0.088 0.000 0.966 34 V CB 0.983 32.776 31.823 -0.049 0.000 1.015 34 V HN 0.597 nan 8.190 nan 0.000 0.477 35 R N 3.853 124.168 120.500 -0.309 0.000 2.152 35 R HA -0.107 4.233 4.340 0.000 0.000 0.232 35 R C 1.069 177.106 176.300 -0.438 0.000 1.117 35 R CA 1.835 57.673 56.100 -0.437 0.000 0.981 35 R CB -0.290 29.631 30.300 -0.630 0.000 0.870 35 R HN 0.512 nan 8.270 nan 0.000 0.451 36 F N 1.442 121.367 119.950 -0.043 0.000 2.811 36 F HA 0.276 4.803 4.527 -0.000 0.000 0.301 36 F C 0.562 176.357 175.800 -0.010 0.000 1.151 36 F CA 0.009 57.985 58.000 -0.040 0.000 1.412 36 F CB 0.065 39.018 39.000 -0.079 0.000 1.113 36 F HN -0.112 nan 8.300 nan 0.000 0.579 37 L N 0.890 122.180 121.223 0.112 0.000 2.282 37 L HA 0.471 4.811 4.340 0.000 0.000 0.288 37 L C 0.239 177.172 176.870 0.105 0.000 1.033 37 L CA -0.525 54.407 54.840 0.153 0.000 0.807 37 L CB 1.592 43.750 42.059 0.165 0.000 1.209 37 L HN -0.048 nan 8.230 nan 0.000 0.423 38 R N 1.636 122.212 120.500 0.127 0.000 2.778 38 R HA 0.550 4.890 4.340 0.000 0.000 0.277 38 R C 0.606 176.938 176.300 0.054 0.000 0.977 38 R CA 0.137 56.280 56.100 0.071 0.000 0.950 38 R CB 1.749 32.091 30.300 0.070 0.000 1.165 38 R HN 0.758 nan 8.270 nan 0.000 0.474 39 G N 3.136 111.947 108.800 0.018 0.000 2.249 39 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 39 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 39 G C 0.005 174.862 174.900 -0.071 0.000 1.036 39 G CA 0.264 45.363 45.100 -0.002 0.000 0.824 39 G HN 0.451 nan 8.290 nan 0.000 0.504 40 L N -0.014 121.157 121.223 -0.086 0.000 2.540 40 L HA 0.396 4.736 4.340 0.000 0.000 0.276 40 L C 0.444 177.114 176.870 -0.333 0.000 1.212 40 L CA 0.388 55.120 54.840 -0.180 0.000 0.893 40 L CB 0.613 42.627 42.059 -0.075 0.000 1.138 40 L HN 0.277 nan 8.230 nan 0.000 0.491 41 D N 0.886 120.874 120.400 -0.686 0.000 2.622 41 D HA 0.579 5.219 4.640 0.000 0.000 0.255 41 D C -1.557 173.936 176.300 -1.344 0.000 1.246 41 D CA -0.249 53.218 54.000 -0.888 0.000 0.795 41 D CB 2.337 42.658 40.800 -0.797 0.000 1.369 41 D HN 0.361 nan 8.370 nan 0.000 0.425 42 S N -0.249 114.859 115.700 -0.987 0.000 2.547 42 S HA 0.450 4.920 4.470 0.000 0.000 0.270 42 S C -1.593 172.859 174.600 -0.246 0.000 1.150 42 S CA -0.529 57.269 58.200 -0.670 0.000 0.850 42 S CB 1.134 64.147 63.200 -0.311 0.000 1.118 42 S HN 0.435 nan 8.310 nan 0.000 0.461 43 D N 0.979 121.399 120.400 0.034 0.000 2.501 43 D HA 0.351 4.991 4.640 0.000 0.000 0.224 43 D C 1.266 177.610 176.300 0.074 0.000 1.202 43 D CA 0.536 54.610 54.000 0.124 0.000 0.829 43 D CB 0.002 40.953 40.800 0.251 0.000 1.023 43 D HN 1.168 nan 8.370 nan 0.000 0.499 44 G N 0.579 109.400 108.800 0.035 0.000 2.320 44 G HA2 -0.351 3.609 3.960 0.000 0.000 0.242 44 G HA3 -0.351 3.609 3.960 0.000 0.000 0.242 44 G C 1.101 176.030 174.900 0.048 0.000 1.033 44 G CA 0.389 45.506 45.100 0.029 0.000 0.620 44 G HN 0.343 nan 8.290 nan 0.000 0.517 45 E N 0.363 120.610 120.200 0.079 0.000 2.201 45 E HA 0.172 4.522 4.350 0.000 0.000 0.193 45 E C 1.258 177.924 176.600 0.110 0.000 0.957 45 E CA 0.871 57.319 56.400 0.081 0.000 0.858 45 E CB 0.296 30.041 29.700 0.076 0.000 0.816 45 E HN 0.737 nan 8.360 nan 0.000 0.475 46 Q N -0.109 119.795 119.800 0.174 0.000 2.421 46 Q HA 0.543 4.883 4.340 0.000 0.000 0.280 46 Q C -1.354 174.799 176.000 0.255 0.000 1.085 46 Q CA -0.574 55.373 55.803 0.240 0.000 0.807 46 Q CB 3.508 32.419 28.738 0.289 0.000 1.405 46 Q HN -0.070 nan 8.270 nan 0.000 0.419 47 V N 1.737 121.791 119.914 0.234 0.000 2.680 47 V HA 0.866 4.986 4.120 0.000 0.000 0.309 47 V C -2.067 174.157 176.094 0.215 0.000 1.052 47 V CA -0.339 61.990 62.300 0.049 0.000 0.908 47 V CB 1.218 33.085 31.823 0.073 0.000 1.001 47 V HN 0.849 nan 8.190 nan 0.000 0.431 48 W N 4.046 125.272 121.300 -0.124 0.000 3.075 48 W HA 0.992 5.652 4.660 0.000 0.000 0.334 48 W C -0.398 175.695 176.519 -0.710 0.000 1.243 48 W CA -0.245 56.806 57.345 -0.489 0.000 1.170 48 W CB 0.949 30.229 29.460 -0.300 0.000 1.452 48 W HN 1.020 nan 8.180 nan 0.000 0.572 49 G N 0.121 108.330 108.800 -0.985 0.000 2.364 49 G HA2 0.511 4.471 3.960 0.000 0.000 0.286 49 G HA3 0.511 4.471 3.960 0.000 0.000 0.286 49 G C -1.780 172.922 174.900 -0.329 0.000 1.241 49 G CA -0.467 44.312 45.100 -0.536 0.000 0.887 49 G HN 1.042 nan 8.290 nan 0.000 0.484 50 E N -1.047 119.201 120.200 0.081 0.000 2.392 50 E HA 0.651 5.001 4.350 0.000 0.000 0.279 50 E C -1.950 174.827 176.600 0.295 0.000 0.964 50 E CA -0.925 55.611 56.400 0.227 0.000 0.777 50 E CB 2.190 31.970 29.700 0.132 0.000 1.249 50 E HN 0.313 nan 8.360 nan 0.000 0.449 51 L N 1.462 122.853 121.223 0.280 0.000 2.331 51 L HA 0.459 4.799 4.340 0.000 0.000 0.275 51 L C -0.479 176.468 176.870 0.129 0.000 1.022 51 L CA -0.623 54.329 54.840 0.185 0.000 0.812 51 L CB 1.430 43.573 42.059 0.141 0.000 1.257 51 L HN 0.527 nan 8.230 nan 0.000 0.435 52 L N 2.915 124.196 121.223 0.097 0.000 2.282 52 L HA 0.572 4.912 4.340 0.000 0.000 0.288 52 L C -0.798 176.093 176.870 0.034 0.000 1.033 52 L CA -0.777 54.105 54.840 0.071 0.000 0.807 52 L CB 1.658 43.763 42.059 0.077 0.000 1.209 52 L HN 0.234 nan 8.230 nan 0.000 0.423 53 V N 2.237 122.168 119.914 0.028 0.000 2.370 53 V HA 0.292 4.412 4.120 0.000 0.000 0.283 53 V C 0.222 176.314 176.094 -0.002 0.000 1.023 53 V CA -0.406 61.893 62.300 -0.001 0.000 0.857 53 V CB 1.732 33.554 31.823 -0.001 0.000 0.985 53 V HN 0.722 nan 8.190 nan 0.000 0.443 54 T N 5.474 120.017 114.554 -0.017 0.000 2.744 54 T HA 0.568 4.918 4.350 0.000 0.000 0.291 54 T C -0.158 174.525 174.700 -0.029 0.000 0.957 54 T CA -0.259 61.833 62.100 -0.014 0.000 1.002 54 T CB 1.116 69.976 68.868 -0.013 0.000 0.919 54 T HN 0.699 nan 8.240 nan 0.000 0.468 55 V N 2.057 121.958 119.914 -0.022 0.000 3.001 55 V HA 0.780 4.900 4.120 0.000 0.000 0.314 55 V C -2.952 173.131 176.094 -0.018 0.000 1.099 55 V CA -3.295 58.983 62.300 -0.037 0.000 0.989 55 V CB 1.438 33.228 31.823 -0.055 0.000 1.040 55 V HN 0.449 nan 8.190 nan 0.000 0.434 56 P HA 0.302 nan 4.420 nan 0.000 0.265 56 P C 0.906 178.217 177.300 0.019 0.000 1.187 56 P CA 0.475 63.573 63.100 -0.003 0.000 0.766 56 P CB 0.300 31.997 31.700 -0.006 0.000 0.820 57 L N -0.273 120.963 121.223 0.022 0.000 3.159 57 L HA -0.338 4.002 4.340 0.000 0.000 0.370 57 L C 1.697 178.587 176.870 0.033 0.000 1.458 57 L CA 1.357 56.216 54.840 0.031 0.000 3.093 57 L CB -1.713 40.372 42.059 0.044 0.000 1.152 57 L HN 0.341 nan 8.230 nan 0.000 0.779 58 L N -0.332 120.915 121.223 0.040 0.000 2.240 58 L HA 0.155 4.495 4.340 0.000 0.000 0.211 58 L C 1.734 178.623 176.870 0.031 0.000 1.106 58 L CA 1.115 55.979 54.840 0.041 0.000 0.793 58 L CB -0.441 41.650 42.059 0.054 0.000 0.927 58 L HN 0.706 nan 8.230 nan 0.000 0.446 59 G N 0.598 109.412 108.800 0.022 0.000 2.531 59 G HA2 -0.298 3.662 3.960 0.000 0.000 0.274 59 G HA3 -0.298 3.662 3.960 0.000 0.000 0.274 59 G C -0.140 174.771 174.900 0.019 0.000 1.159 59 G CA -0.226 44.885 45.100 0.018 0.000 0.969 59 G HN 0.343 nan 8.290 nan 0.000 0.554 60 E N 0.356 120.570 120.200 0.024 0.000 2.180 60 E HA 0.440 4.790 4.350 0.000 0.000 0.283 60 E C -0.351 176.271 176.600 0.037 0.000 1.061 60 E CA -0.291 56.127 56.400 0.030 0.000 0.861 60 E CB 1.563 31.283 29.700 0.034 0.000 1.056 60 E HN 0.413 nan 8.360 nan 0.000 0.407 61 V N 4.992 124.930 119.914 0.040 0.000 2.384 61 V HA 0.072 4.192 4.120 0.000 0.000 0.287 61 V C -0.030 176.103 176.094 0.064 0.000 1.020 61 V CA -0.974 61.357 62.300 0.051 0.000 0.850 61 V CB 1.384 33.237 31.823 0.051 0.000 0.987 61 V HN 0.640 nan 8.190 nan 0.000 0.436 62 D N 5.299 125.743 120.400 0.073 0.000 2.308 62 D HA 0.377 5.017 4.640 0.000 0.000 0.251 62 D C -0.787 175.583 176.300 0.116 0.000 1.127 62 D CA -0.480 53.575 54.000 0.092 0.000 0.876 62 D CB 2.273 43.123 40.800 0.084 0.000 1.176 62 D HN 0.153 nan 8.370 nan 0.000 0.446 63 L N 3.678 124.990 121.223 0.147 0.000 2.305 63 L HA 0.363 4.703 4.340 0.000 0.000 0.284 63 L C -2.181 174.841 176.870 0.255 0.000 1.013 63 L CA -1.783 53.176 54.840 0.198 0.000 0.819 63 L CB 1.817 43.991 42.059 0.190 0.000 1.227 63 L HN 0.275 nan 8.230 nan 0.000 0.417 64 P HA 0.415 nan 4.420 nan 0.000 0.279 64 P C -1.170 176.362 177.300 0.386 0.000 1.252 64 P CA -0.345 62.889 63.100 0.224 0.000 0.811 64 P CB 1.237 33.008 31.700 0.117 0.000 1.035 65 F N -1.147 118.956 119.950 0.255 0.000 2.613 65 F HA 0.813 5.340 4.527 0.000 0.000 0.310 65 F C -1.069 174.884 175.800 0.256 0.000 1.085 65 F CA -1.412 56.757 58.000 0.282 0.000 0.945 65 F CB 2.013 41.188 39.000 0.292 0.000 1.298 65 F HN 0.292 nan 8.300 nan 0.000 0.455 66 R N 2.049 122.790 120.500 0.402 0.000 2.522 66 R HA 0.719 5.059 4.340 0.000 0.000 0.283 66 R C -1.935 174.572 176.300 0.344 0.000 1.074 66 R CA -0.394 55.885 56.100 0.299 0.000 0.925 66 R CB 2.169 32.532 30.300 0.104 0.000 1.205 66 R HN 0.923 nan 8.270 nan 0.000 0.436 67 S N 1.846 117.763 115.700 0.363 0.000 2.548 67 S HA 0.259 4.729 4.470 0.000 0.000 0.286 67 S C -1.308 173.410 174.600 0.197 0.000 1.098 67 S CA -0.816 57.542 58.200 0.263 0.000 0.930 67 S CB 1.902 65.265 63.200 0.272 0.000 1.070 67 S HN 0.640 nan 8.310 nan 0.000 0.480 68 E N 2.012 122.293 120.200 0.135 0.000 2.316 68 E HA 0.244 4.594 4.350 0.000 0.000 0.275 68 E C -0.927 175.727 176.600 0.090 0.000 1.029 68 E CA -0.269 56.193 56.400 0.103 0.000 0.871 68 E CB 0.451 30.192 29.700 0.070 0.000 1.022 68 E HN 0.481 nan 8.360 nan 0.000 0.418 69 I N 4.914 125.533 120.570 0.082 0.000 2.337 69 I HA 0.114 4.285 4.170 0.000 0.000 0.291 69 I C -0.559 175.583 176.117 0.040 0.000 1.046 69 I CA -0.589 60.748 61.300 0.061 0.000 1.324 69 I CB 1.139 39.172 38.000 0.054 0.000 1.409 69 I HN 0.221 nan 8.210 nan 0.000 0.494 70 V N 7.376 127.307 119.914 0.028 0.000 2.357 70 V HA 0.366 4.486 4.120 0.000 0.000 0.284 70 V C 0.236 176.334 176.094 0.006 0.000 1.018 70 V CA -0.734 61.575 62.300 0.015 0.000 0.841 70 V CB 1.406 33.234 31.823 0.010 0.000 0.991 70 V HN 0.658 nan 8.190 nan 0.000 0.437 71 R N 2.865 123.369 120.500 0.005 0.000 2.265 71 R HA 0.555 4.895 4.340 0.000 0.000 0.314 71 R C 0.395 176.690 176.300 -0.007 0.000 1.053 71 R CA -0.202 55.898 56.100 -0.000 0.000 0.931 71 R CB 1.223 31.526 30.300 0.004 0.000 1.024 71 R HN 0.878 nan 8.270 nan 0.000 0.457 72 T N -0.461 114.084 114.554 -0.015 0.000 2.949 72 T HA 0.352 4.702 4.350 0.000 0.000 0.287 72 T C -2.014 172.673 174.700 -0.022 0.000 1.034 72 T CA -2.210 59.877 62.100 -0.021 0.000 1.018 72 T CB 1.955 70.803 68.868 -0.033 0.000 1.135 72 T HN 0.173 nan 8.240 nan 0.000 0.532 73 P HA -0.029 nan 4.420 nan 0.000 0.218 73 P C 1.116 178.400 177.300 -0.027 0.000 1.148 73 P CA 1.157 64.244 63.100 -0.022 0.000 0.822 73 P CB 0.073 31.760 31.700 -0.022 0.000 0.784 74 Q N -2.103 117.674 119.800 -0.038 0.000 2.247 74 Q HA 0.351 4.691 4.340 0.000 0.000 0.211 74 Q C 1.048 177.014 176.000 -0.057 0.000 0.861 74 Q CA 0.347 56.121 55.803 -0.049 0.000 0.949 74 Q CB 0.881 29.583 28.738 -0.060 0.000 1.115 74 Q HN 0.213 nan 8.270 nan 0.000 0.507 75 G N 0.604 109.376 108.800 -0.047 0.000 2.401 75 G HA2 0.475 4.435 3.960 0.000 0.000 0.068 75 G HA3 0.475 4.435 3.960 0.000 0.000 0.068 75 G C -1.609 173.274 174.900 -0.029 0.000 0.911 75 G CA -0.069 45.005 45.100 -0.043 0.000 1.242 75 G HN 0.270 nan 8.290 nan 0.000 0.504 76 A N -0.813 121.984 122.820 -0.039 0.000 2.610 76 A HA 0.819 5.139 4.320 0.000 0.000 0.291 76 A C -1.473 176.084 177.584 -0.044 0.000 1.086 76 A CA -0.239 51.784 52.037 -0.024 0.000 0.677 76 A CB 1.501 20.503 19.000 0.004 0.000 1.278 76 A HN 0.614 nan 8.150 nan 0.000 0.414 77 E N -0.021 120.161 120.200 -0.030 0.000 2.343 77 E HA 0.620 4.970 4.350 0.000 0.000 0.270 77 E C -1.548 175.048 176.600 -0.007 0.000 0.895 77 E CA -0.718 55.656 56.400 -0.043 0.000 0.767 77 E CB 2.485 32.159 29.700 -0.044 0.000 1.248 77 E HN 0.511 nan 8.360 nan 0.000 0.440 78 L N 2.257 123.476 121.223 -0.008 0.000 2.305 78 L HA 0.527 4.867 4.340 0.000 0.000 0.284 78 L C -0.318 176.571 176.870 0.031 0.000 1.013 78 L CA -0.567 54.297 54.840 0.040 0.000 0.819 78 L CB 1.205 43.308 42.059 0.074 0.000 1.227 78 L HN 0.293 nan 8.230 nan 0.000 0.417 79 R N 4.413 124.946 120.500 0.055 0.000 2.360 79 R HA 0.395 4.735 4.340 0.000 0.000 0.318 79 R C -2.529 173.827 176.300 0.093 0.000 0.950 79 R CA -1.831 54.303 56.100 0.056 0.000 0.837 79 R CB 1.714 32.039 30.300 0.043 0.000 1.165 79 R HN 0.297 nan 8.270 nan 0.000 0.458 80 P HA 0.035 nan 4.420 nan 0.000 0.271 80 P C -0.507 176.874 177.300 0.135 0.000 1.216 80 P CA 0.067 63.267 63.100 0.166 0.000 0.776 80 P CB 0.865 32.687 31.700 0.202 0.000 0.881 81 L N 2.333 123.627 121.223 0.119 0.000 2.334 81 L HA 0.300 4.640 4.340 0.000 0.000 0.277 81 L C 0.954 177.779 176.870 -0.075 0.000 1.075 81 L CA -0.481 54.372 54.840 0.022 0.000 0.804 81 L CB 0.698 42.749 42.059 -0.013 0.000 1.174 81 L HN 0.264 nan 8.230 nan 0.000 0.438 82 T N 4.205 118.667 114.554 -0.154 0.000 2.779 82 T HA 0.382 4.732 4.350 0.000 0.000 0.296 82 T C 0.249 174.528 174.700 -0.702 0.000 0.938 82 T CA -0.253 61.612 62.100 -0.393 0.000 1.119 82 T CB 0.183 68.972 68.868 -0.132 0.000 0.891 82 T HN 0.254 nan 8.240 nan 0.000 0.526 83 L N 2.727 123.048 121.223 -1.503 0.000 2.400 83 L HA 0.477 4.817 4.340 0.000 0.000 0.264 83 L C 1.414 177.748 176.870 -0.893 0.000 1.061 83 L CA -1.216 52.943 54.840 -1.134 0.000 0.799 83 L CB 0.652 41.997 42.059 -1.189 0.000 1.240 83 L HN 0.639 nan 8.230 nan 0.000 0.461 84 T N -2.453 111.805 114.554 -0.494 0.000 2.900 84 T HA 0.127 4.477 4.350 0.000 0.000 0.307 84 T C 0.994 175.618 174.700 -0.127 0.000 1.065 84 T CA -0.191 61.765 62.100 -0.240 0.000 1.105 84 T CB 1.116 69.898 68.868 -0.144 0.000 0.979 84 T HN 0.764 nan 8.240 nan 0.000 0.544 85 G N 0.391 109.210 108.800 0.033 0.000 3.088 85 G HA2 0.017 3.977 3.960 0.000 0.000 0.212 85 G HA3 0.017 3.977 3.960 0.000 0.000 0.212 85 G C 1.264 176.255 174.900 0.152 0.000 1.173 85 G CA 0.099 45.310 45.100 0.184 0.000 0.779 85 G HN 0.881 nan 8.290 nan 0.000 0.540 86 E N 1.469 121.722 120.200 0.088 0.000 2.338 86 E HA -0.101 4.250 4.350 0.000 0.000 0.197 86 E C 0.993 177.655 176.600 0.102 0.000 1.007 86 E CA 0.356 56.802 56.400 0.076 0.000 0.849 86 E CB -0.074 29.649 29.700 0.038 0.000 0.774 86 E HN 0.649 nan 8.360 nan 0.000 0.506 87 R N -0.936 119.652 120.500 0.147 0.000 2.764 87 R HA 0.714 5.054 4.340 0.000 0.000 0.270 87 R C -0.865 175.599 176.300 0.274 0.000 1.014 87 R CA -0.501 55.700 56.100 0.169 0.000 0.904 87 R CB 1.009 31.387 30.300 0.129 0.000 1.236 87 R HN -0.026 nan 8.270 nan 0.000 0.466 88 A N 1.835 124.789 122.820 0.224 0.000 2.483 88 A HA 0.418 4.738 4.320 0.000 0.000 0.238 88 A C -0.472 177.318 177.584 0.342 0.000 1.070 88 A CA -0.069 52.101 52.037 0.222 0.000 0.770 88 A CB -0.039 19.031 19.000 0.117 0.000 1.008 88 A HN 0.733 nan 8.150 nan 0.000 0.497 89 W N -0.143 121.239 121.300 0.136 0.000 3.003 89 W HA 0.656 5.316 4.660 -0.000 0.000 0.362 89 W C -2.126 174.518 176.519 0.209 0.000 1.213 89 W CA -0.914 56.521 57.345 0.150 0.000 1.157 89 W CB 0.736 30.261 29.460 0.107 0.000 1.493 89 W HN 0.516 nan 8.180 nan 0.000 0.589 90 V N 1.299 121.490 119.914 0.462 0.000 2.789 90 V HA 0.705 4.825 4.120 0.000 0.000 0.311 90 V C -0.262 176.105 176.094 0.454 0.000 1.073 90 V CA -0.905 61.572 62.300 0.295 0.000 0.921 90 V CB 1.324 33.335 31.823 0.314 0.000 1.009 90 V HN 0.760 nan 8.190 nan 0.000 0.426 91 A N 3.860 126.843 122.820 0.271 0.000 2.253 91 A HA 0.764 5.084 4.320 0.000 0.000 0.316 91 A C -0.691 176.981 177.584 0.147 0.000 1.327 91 A CA -0.425 51.792 52.037 0.300 0.000 0.917 91 A CB 0.827 19.986 19.000 0.265 0.000 1.162 91 A HN 0.690 nan 8.150 nan 0.000 0.535 92 V N 3.566 123.527 119.914 0.079 0.000 2.347 92 V HA 0.519 4.639 4.120 0.000 0.000 0.280 92 V C 0.357 176.390 176.094 -0.102 0.000 1.021 92 V CA -0.150 62.043 62.300 -0.178 0.000 0.847 92 V CB 1.049 32.626 31.823 -0.411 0.000 0.990 92 V HN 1.004 nan 8.190 nan 0.000 0.444 93 S N 3.404 118.999 115.700 -0.175 0.000 2.532 93 S HA 0.980 5.450 4.470 0.000 0.000 0.301 93 S C -0.190 174.331 174.600 -0.133 0.000 1.083 93 S CA -0.378 57.766 58.200 -0.094 0.000 1.025 93 S CB 2.247 65.409 63.200 -0.063 0.000 1.056 93 S HN 1.162 nan 8.310 nan 0.000 0.494 94 G N 0.651 109.366 108.800 -0.142 0.000 2.720 94 G HA2 0.592 4.552 3.960 0.000 0.000 0.295 94 G HA3 0.592 4.552 3.960 0.000 0.000 0.295 94 G C -2.276 172.448 174.900 -0.293 0.000 1.437 94 G CA -0.849 44.041 45.100 -0.349 0.000 0.886 94 G HN 0.637 nan 8.290 nan 0.000 0.509 95 Q N -0.786 118.783 119.800 -0.386 0.000 2.331 95 Q HA 0.808 5.148 4.340 0.000 0.000 0.272 95 Q C -0.481 175.331 176.000 -0.314 0.000 1.062 95 Q CA -0.479 55.167 55.803 -0.261 0.000 0.806 95 Q CB 2.599 31.222 28.738 -0.192 0.000 1.312 95 Q HN 1.160 nan 8.270 nan 0.000 0.431 96 A N 1.004 123.675 122.820 -0.247 0.000 2.486 96 A HA 0.915 5.235 4.320 0.000 0.000 0.300 96 A C -0.885 176.534 177.584 -0.274 0.000 1.048 96 A CA -0.606 51.228 52.037 -0.338 0.000 0.696 96 A CB 1.499 20.357 19.000 -0.238 0.000 1.278 96 A HN 0.721 nan 8.150 nan 0.000 0.405 97 T N -1.146 113.201 114.554 -0.344 0.000 2.906 97 T HA 0.838 5.188 4.350 0.000 0.000 0.295 97 T C -0.463 174.097 174.700 -0.232 0.000 1.061 97 T CA -0.123 61.842 62.100 -0.225 0.000 1.000 97 T CB 1.826 70.587 68.868 -0.179 0.000 1.103 97 T HN 2.011 nan 8.240 nan 0.000 0.486 98 A N 1.350 124.089 122.820 -0.135 0.000 2.319 98 A HA 0.897 5.217 4.320 0.000 0.000 0.310 98 A C 0.221 177.763 177.584 -0.069 0.000 1.152 98 A CA -0.704 51.275 52.037 -0.096 0.000 0.783 98 A CB 0.759 19.730 19.000 -0.049 0.000 1.184 98 A HN 1.457 nan 8.150 nan 0.000 0.474 99 A N 1.596 124.380 122.820 -0.061 0.000 2.242 99 A HA 0.691 5.011 4.320 0.000 0.000 0.304 99 A C 0.424 177.993 177.584 -0.025 0.000 1.100 99 A CA 0.069 52.081 52.037 -0.042 0.000 0.860 99 A CB 0.173 19.148 19.000 -0.041 0.000 1.168 99 A HN 1.484 nan 8.150 nan 0.000 0.503 100 E N -0.675 119.513 120.200 -0.019 0.000 2.384 100 E HA 0.422 4.772 4.350 0.000 0.000 0.266 100 E C 0.993 177.591 176.600 -0.003 0.000 1.012 100 E CA 0.009 56.403 56.400 -0.010 0.000 0.901 100 E CB 0.292 29.986 29.700 -0.009 0.000 0.967 100 E HN 2.573 nan 8.360 nan 0.000 0.435 101 G N 1.325 110.128 108.800 0.005 0.000 2.234 101 G HA2 -0.051 3.909 3.960 0.000 0.000 0.235 101 G HA3 -0.051 3.909 3.960 0.000 0.000 0.235 101 G C 1.181 176.097 174.900 0.027 0.000 0.997 101 G CA 0.524 45.633 45.100 0.015 0.000 0.623 101 G HN 2.205 nan 8.290 nan 0.000 0.514 102 G N -0.289 108.522 108.800 0.018 0.000 2.141 102 G HA2 -0.127 3.833 3.960 0.000 0.000 0.231 102 G HA3 -0.127 3.833 3.960 0.000 0.000 0.231 102 G C 0.142 175.065 174.900 0.040 0.000 0.984 102 G CA 1.381 46.503 45.100 0.036 0.000 0.660 102 G HN 1.237 nan 8.290 nan 0.000 0.525 106 F N 0.993 120.697 119.950 -0.410 0.000 2.532 106 F HA 0.823 5.350 4.527 0.000 0.000 0.321 106 F C 0.561 176.070 175.800 -0.484 0.000 1.089 106 F CA -0.136 57.528 58.000 -0.560 0.000 0.926 106 F CB 2.688 41.178 39.000 -0.850 0.000 1.168 106 F HN 0.956 nan 8.300 nan 0.000 0.459 107 A N 3.008 125.628 122.820 -0.334 0.000 2.398 107 A HA 0.848 5.168 4.320 0.000 0.000 0.301 107 A C -1.841 175.484 177.584 -0.432 0.000 1.041 107 A CA -0.479 51.432 52.037 -0.209 0.000 0.711 107 A CB 0.721 19.633 19.000 -0.146 0.000 1.240 107 A HN 0.579 nan 8.150 nan 0.000 0.420 108 F N 0.564 120.531 119.950 0.029 0.000 2.551 108 F HA 0.642 5.169 4.527 0.000 0.000 0.316 108 F C -0.038 175.676 175.800 -0.144 0.000 1.089 108 F CA -0.292 57.650 58.000 -0.096 0.000 0.915 108 F CB 2.815 41.792 39.000 -0.040 0.000 1.186 108 F HN 0.540 nan 8.300 nan 0.000 0.456 109 Q N 2.658 122.365 119.800 -0.156 0.000 2.347 109 Q HA 0.637 4.977 4.340 0.000 0.000 0.271 109 Q C -1.667 174.109 176.000 -0.373 0.000 1.064 109 Q CA -0.507 55.225 55.803 -0.119 0.000 0.800 109 Q CB 2.511 31.226 28.738 -0.039 0.000 1.304 109 Q HN 0.425 nan 8.270 nan 0.000 0.438 110 F N 1.143 121.123 119.950 0.051 0.000 2.507 110 F HA 0.509 5.036 4.527 0.000 0.000 0.325 110 F C -0.081 175.715 175.800 -0.007 0.000 1.116 110 F CA -0.771 57.238 58.000 0.014 0.000 0.930 110 F CB 1.803 40.794 39.000 -0.015 0.000 1.146 110 F HN 0.208 nan 8.300 nan 0.000 0.447 111 Q N 2.488 122.376 119.800 0.147 0.000 2.310 111 Q HA 0.632 4.972 4.340 0.000 0.000 0.270 111 Q C -0.895 175.083 176.000 -0.037 0.000 1.025 111 Q CA -0.873 54.937 55.803 0.012 0.000 0.772 111 Q CB 2.617 31.341 28.738 -0.023 0.000 1.253 111 Q HN 0.764 nan 8.270 nan 0.000 0.450 112 A N 3.291 126.041 122.820 -0.116 0.000 2.362 112 A HA 0.361 4.681 4.320 0.000 0.000 0.276 112 A C -0.539 176.823 177.584 -0.369 0.000 1.153 112 A CA -0.302 51.642 52.037 -0.156 0.000 0.813 112 A CB 0.193 19.133 19.000 -0.101 0.000 1.081 112 A HN 0.636 nan 8.150 nan 0.000 0.507 113 H N 3.716 122.450 119.070 -0.560 0.000 2.661 113 H HA 0.308 4.864 4.556 0.000 0.000 0.290 113 H C -0.526 174.556 175.328 -0.410 0.000 1.082 113 H CA -0.179 55.466 56.048 -0.672 0.000 1.234 113 H CB 0.757 29.613 29.762 -1.510 0.000 1.387 113 H HN 0.541 nan 8.280 nan 0.000 0.476 114 L N 1.826 122.977 121.223 -0.120 0.000 2.439 114 L HA 0.383 4.723 4.340 0.000 0.000 0.261 114 L C 1.033 177.942 176.870 0.065 0.000 1.153 114 L CA -0.774 54.060 54.840 -0.011 0.000 0.808 114 L CB 0.733 42.786 42.059 -0.011 0.000 1.126 114 L HN 0.513 nan 8.230 nan 0.000 0.460 115 A N 0.988 123.872 122.820 0.106 0.000 2.386 115 A HA 0.685 5.005 4.320 0.000 0.000 0.248 115 A C 0.185 177.826 177.584 0.095 0.000 1.082 115 A CA 0.675 52.789 52.037 0.128 0.000 0.789 115 A CB 0.398 19.474 19.000 0.128 0.000 1.025 115 A HN 0.895 nan 8.150 nan 0.000 0.490 125 A N -0.613 122.248 122.820 0.068 0.000 1.933 125 A HA 0.337 4.657 4.320 0.000 0.000 0.218 125 A C 2.705 180.328 177.584 0.064 0.000 1.175 125 A CA 2.875 54.947 52.037 0.058 0.000 0.628 125 A CB -0.916 18.105 19.000 0.034 0.000 0.814 125 A HN 1.887 nan 8.150 nan 0.000 0.444 126 A N -1.216 121.649 122.820 0.074 0.000 1.898 126 A HA -0.029 4.291 4.320 0.000 0.000 0.216 126 A C 2.041 179.669 177.584 0.073 0.000 1.181 126 A CA 1.519 53.592 52.037 0.060 0.000 0.620 126 A CB -0.696 18.341 19.000 0.062 0.000 0.819 126 A HN 0.619 nan 8.150 nan 0.000 0.442 127 F N 1.440 121.388 119.950 -0.003 0.000 2.134 127 F HA -0.198 4.329 4.527 0.000 0.000 0.299 127 F C 2.449 178.246 175.800 -0.004 0.000 1.097 127 F CA 2.142 60.141 58.000 -0.002 0.000 1.264 127 F CB -0.240 38.761 39.000 0.001 0.000 1.001 127 F HN 0.537 nan 8.300 nan 0.000 0.479 128 E N 0.361 120.652 120.200 0.152 0.000 2.110 128 E HA -0.154 4.196 4.350 0.000 0.000 0.193 128 E C 0.920 177.490 176.600 -0.049 0.000 0.988 128 E CA 0.704 57.141 56.400 0.062 0.000 0.804 128 E CB -0.398 29.356 29.700 0.090 0.000 0.745 128 E HN 0.127 nan 8.360 nan 0.000 0.458 132 Q N 0.872 120.608 119.800 -0.107 0.000 2.119 132 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 132 Q C 2.281 178.233 176.000 -0.080 0.000 0.972 132 Q CA 1.922 57.678 55.803 -0.078 0.000 0.847 132 Q CB -0.133 28.568 28.738 -0.061 0.000 0.903 132 Q HN 0.723 nan 8.270 nan 0.000 0.433 133 A N 1.190 123.957 122.820 -0.087 0.000 1.877 133 A HA -0.124 4.196 4.320 0.000 0.000 0.216 133 A C 2.305 179.837 177.584 -0.086 0.000 1.186 133 A CA 1.604 53.592 52.037 -0.081 0.000 0.620 133 A CB -0.787 18.165 19.000 -0.080 0.000 0.822 133 A HN 0.392 nan 8.150 nan 0.000 0.443 134 A N -0.153 122.610 122.820 -0.095 0.000 1.902 134 A HA 0.159 4.479 4.320 0.000 0.000 0.217 134 A C 2.513 180.048 177.584 -0.083 0.000 1.181 134 A CA 2.150 54.133 52.037 -0.089 0.000 0.623 134 A CB -1.036 17.909 19.000 -0.091 0.000 0.818 134 A HN 1.049 nan 8.150 nan 0.000 0.443 135 A N -0.458 122.316 122.820 -0.077 0.000 1.877 135 A HA 0.116 4.436 4.320 0.000 0.000 0.216 135 A C 2.441 179.976 177.584 -0.082 0.000 1.186 135 A CA 1.975 53.971 52.037 -0.068 0.000 0.620 135 A CB -1.450 17.515 19.000 -0.059 0.000 0.822 135 A HN 0.746 nan 8.150 nan 0.000 0.443 136 G N -0.643 108.107 108.800 -0.083 0.000 2.418 136 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 136 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 136 G C 1.762 176.598 174.900 -0.107 0.000 1.158 136 G CA 0.892 45.941 45.100 -0.086 0.000 0.771 136 G HN 0.558 nan 8.290 nan 0.000 0.545 137 R N -0.316 120.118 120.500 -0.110 0.000 2.081 137 R HA -0.053 4.287 4.340 0.000 0.000 0.235 137 R C 2.822 179.015 176.300 -0.178 0.000 1.131 137 R CA 1.649 57.669 56.100 -0.133 0.000 0.960 137 R CB -0.685 29.543 30.300 -0.120 0.000 0.856 137 R HN 0.285 nan 8.270 nan 0.000 0.436 138 T N 1.718 116.174 114.554 -0.163 0.000 2.708 138 T HA -0.074 4.276 4.350 0.000 0.000 0.266 138 T C 1.917 176.468 174.700 -0.248 0.000 1.037 138 T CA 1.022 63.008 62.100 -0.191 0.000 1.146 138 T CB -0.128 68.670 68.868 -0.117 0.000 0.865 138 T HN 0.125 nan 8.240 nan 0.000 0.435 139 L N 0.762 121.853 121.223 -0.221 0.000 2.017 139 L HA -0.088 4.252 4.340 0.000 0.000 0.208 139 L C 2.906 179.561 176.870 -0.357 0.000 1.073 139 L CA 1.184 55.838 54.840 -0.310 0.000 0.745 139 L CB -0.548 41.408 42.059 -0.171 0.000 0.894 139 L HN 0.169 nan 8.230 nan 0.000 0.432 140 E N 0.029 120.087 120.200 -0.236 0.000 2.110 140 E HA -0.225 4.125 4.350 0.000 0.000 0.193 140 E C 2.178 178.626 176.600 -0.253 0.000 0.988 140 E CA 0.949 57.229 56.400 -0.201 0.000 0.804 140 E CB -0.192 29.425 29.700 -0.139 0.000 0.745 140 E HN 0.382 nan 8.360 nan 0.000 0.458 141 R N 0.681 120.985 120.500 -0.326 0.000 2.075 141 R HA -0.092 4.248 4.340 0.000 0.000 0.232 141 R C 2.295 178.331 176.300 -0.439 0.000 1.126 141 R CA 1.099 56.928 56.100 -0.452 0.000 0.963 141 R CB -0.050 29.847 30.300 -0.672 0.000 0.858 141 R HN -0.017 nan 8.270 nan 0.000 0.435 142 V N 1.058 120.726 119.914 -0.410 0.000 2.307 142 V HA -0.214 3.906 4.120 0.000 0.000 0.245 142 V C 2.499 178.400 176.094 -0.321 0.000 1.045 142 V CA 1.903 64.012 62.300 -0.318 0.000 1.024 142 V CB -0.771 30.766 31.823 -0.478 0.000 0.651 142 V HN 0.554 nan 8.190 nan 0.000 0.449 143 A N -0.177 122.391 122.820 -0.421 0.000 1.883 143 A HA -0.278 4.042 4.320 0.000 0.000 0.217 143 A C 2.269 179.804 177.584 -0.081 0.000 1.186 143 A CA 2.185 54.123 52.037 -0.165 0.000 0.624 143 A CB -0.507 18.451 19.000 -0.070 0.000 0.822 143 A HN 0.540 nan 8.150 nan 0.000 0.444 144 K N -0.614 119.716 120.400 -0.117 0.000 2.283 144 K HA 0.049 4.369 4.320 0.000 0.000 0.202 144 K C 1.815 178.350 176.600 -0.109 0.000 1.048 144 K CA 0.820 57.047 56.287 -0.099 0.000 0.948 144 K CB -0.175 32.265 32.500 -0.100 0.000 0.742 144 K HN 0.462 nan 8.250 nan 0.000 0.458 145 A N 0.626 123.396 122.820 -0.084 0.000 2.238 145 A HA 0.093 4.413 4.320 0.000 0.000 0.210 145 A C 1.816 179.331 177.584 -0.116 0.000 1.179 145 A CA 0.176 52.197 52.037 -0.026 0.000 0.827 145 A CB -0.187 18.937 19.000 0.207 0.000 0.856 145 A HN 0.112 nan 8.150 nan 0.000 0.488 146 L N -0.172 120.942 121.223 -0.182 0.000 2.046 146 L HA -0.117 4.223 4.340 0.000 0.000 0.208 146 L C -0.525 176.087 176.870 -0.429 0.000 1.077 146 L CA 1.529 56.221 54.840 -0.247 0.000 0.747 146 L CB -1.157 40.795 42.059 -0.177 0.000 0.896 146 L HN 0.221 nan 8.230 nan 0.000 0.432 147 P HA -0.207 nan 4.420 nan 0.000 0.215 147 P C 1.380 178.463 177.300 -0.362 0.000 1.157 147 P CA 1.306 63.833 63.100 -0.955 0.000 0.863 147 P CB 0.039 31.189 31.700 -0.916 0.000 0.787 148 E N -0.379 119.671 120.200 -0.250 0.000 2.058 148 E HA -0.174 4.176 4.350 0.000 0.000 0.194 148 E C 2.161 178.699 176.600 -0.104 0.000 0.997 148 E CA 1.638 57.955 56.400 -0.138 0.000 0.801 148 E CB -0.959 28.680 29.700 -0.102 0.000 0.746 148 E HN 0.126 nan 8.360 nan 0.000 0.450 149 G N 0.882 109.616 108.800 -0.110 0.000 2.421 149 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 149 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 149 G C 1.473 176.360 174.900 -0.022 0.000 1.171 149 G CA 0.839 45.896 45.100 -0.073 0.000 0.775 149 G HN 0.176 nan 8.290 nan 0.000 0.543 150 L N 1.319 122.535 121.223 -0.013 0.000 2.093 150 L HA 0.151 4.491 4.340 0.000 0.000 0.208 150 L C 3.246 180.188 176.870 0.120 0.000 1.085 150 L CA 1.551 56.463 54.840 0.119 0.000 0.755 150 L CB -0.806 41.302 42.059 0.082 0.000 0.904 150 L HN 0.277 nan 8.230 nan 0.000 0.435 151 A N -0.633 122.193 122.820 0.010 0.000 2.019 151 A HA -0.118 4.202 4.320 0.000 0.000 0.219 151 A C 2.437 180.000 177.584 -0.035 0.000 1.164 151 A CA 1.530 53.548 52.037 -0.032 0.000 0.644 151 A CB -0.753 18.218 19.000 -0.048 0.000 0.805 151 A HN 0.369 nan 8.150 nan 0.000 0.449 152 A N -0.769 122.046 122.820 -0.010 0.000 2.066 152 A HA 0.233 4.553 4.320 0.000 0.000 0.218 152 A C 2.085 179.684 177.584 0.026 0.000 1.157 152 A CA 1.422 53.454 52.037 -0.009 0.000 0.670 152 A CB -0.791 18.198 19.000 -0.019 0.000 0.804 152 A HN 0.716 nan 8.150 nan 0.000 0.453 153 G N -0.976 107.883 108.800 0.099 0.000 2.985 153 G HA2 0.376 4.336 3.960 0.000 0.000 0.209 153 G HA3 0.376 4.336 3.960 0.000 0.000 0.209 153 G C 0.413 175.403 174.900 0.150 0.000 1.165 153 G CA -0.209 45.016 45.100 0.208 0.000 0.776 153 G HN 0.372 nan 8.290 nan 0.000 0.541 154 L N 0.886 122.060 121.223 -0.081 0.000 2.343 154 L HA 0.383 4.723 4.340 0.000 0.000 0.275 154 L C -2.059 174.670 176.870 -0.235 0.000 1.056 154 L CA -2.056 52.592 54.840 -0.319 0.000 0.804 154 L CB 1.547 43.324 42.059 -0.470 0.000 1.203 154 L HN -0.120 nan 8.230 nan 0.000 0.440 155 P HA 0.196 nan 4.420 nan 0.000 0.271 155 P C -2.390 174.789 177.300 -0.201 0.000 1.218 155 P CA -0.745 62.229 63.100 -0.210 0.000 0.780 155 P CB -0.132 31.392 31.700 -0.294 0.000 0.901 156 P HA 0.000 nan 4.420 nan 0.000 0.216 156 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 156 P CB 0.000 31.678 31.700 -0.037 0.000 0.726