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 2z9i_1_B DATA FIRST_RESID 4 DATA SEQUENCE PPGSVEQVAA KVVPSVVXLE TDXXXXSEEG SGIILSAEGL ILTNNHVIAA DATA SEQUENCE AAXXXXXXXX PKTTVTFSDG RTAPFTVVGA DPTSDIAVVR VQGVSGLTPI DATA SEQUENCE SLGSSSDLRV GQPVLAIGSP LGLEGTVTTG IVSALNRPVS TXXXXXXXNT DATA SEQUENCE VLDAIQTDAA INPGNSGGAL VNXNAQLVGV NSAIATLXXX XXXXQSGSIG DATA SEQUENCE LGFAIPVDQA KRIADELIST GKASHASLGV QVTNDXXXXG AKIVEVVXXX DATA SEQUENCE AAANAGVPKG VVVTKVDDRP INSADALVAA VRSKAPGATV ALTXXXXXXX DATA SEQUENCE XXXVQVTLGK AE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 nan 31.700 nan 0.000 0.726 5 P HA 0.476 nan 4.420 nan 0.000 0.263 5 P C 1.170 178.470 177.300 0.000 0.000 1.195 5 P CA 2.062 65.162 63.100 -0.000 0.000 0.762 5 P CB 0.200 nan 31.700 nan 0.000 0.799 6 G N 1.617 110.417 108.800 0.000 0.000 2.253 6 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 6 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 6 G C 1.712 176.612 174.900 0.001 0.000 0.998 6 G CA 1.410 46.510 45.100 0.000 0.000 0.621 6 G HN 1.364 nan 8.290 nan 0.000 0.524 7 S N -0.060 115.640 115.700 0.000 0.000 2.371 7 S HA 0.078 4.548 4.470 0.000 0.000 0.224 7 S C 2.228 176.828 174.600 0.001 0.000 1.029 7 S CA 1.877 60.077 58.200 0.001 0.000 0.978 7 S CB -0.355 62.845 63.200 0.000 0.000 0.833 7 S HN 0.822 nan 8.310 nan 0.000 0.466 8 V N 2.448 122.362 119.914 0.000 0.000 2.358 8 V HA -0.134 3.986 4.120 0.000 0.000 0.246 8 V C 2.696 178.790 176.094 0.001 0.000 1.047 8 V CA 2.152 64.452 62.300 -0.000 0.000 1.035 8 V CB -1.090 30.733 31.823 -0.001 0.000 0.658 8 V HN 0.432 nan 8.190 nan 0.000 0.452 9 E N 0.091 120.291 120.200 0.001 0.000 2.097 9 E HA -0.269 4.081 4.350 0.000 0.000 0.196 9 E C 2.281 178.882 176.600 0.002 0.000 1.000 9 E CA 1.561 57.962 56.400 0.002 0.000 0.804 9 E CB -0.302 29.398 29.700 0.002 0.000 0.740 9 E HN 0.641 nan 8.360 nan 0.000 0.454 10 Q N -0.019 119.782 119.800 0.002 0.000 2.050 10 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 10 Q C 2.336 178.338 176.000 0.003 0.000 0.980 10 Q CA 1.515 57.320 55.803 0.003 0.000 0.840 10 Q CB -0.064 28.675 28.738 0.002 0.000 0.898 10 Q HN 0.191 nan 8.270 nan 0.000 0.424 11 V N 0.995 120.910 119.914 0.003 0.000 2.295 11 V HA -0.292 3.828 4.120 0.000 0.000 0.246 11 V C 2.314 178.411 176.094 0.004 0.000 1.049 11 V CA 1.832 64.134 62.300 0.003 0.000 1.024 11 V CB -1.103 30.721 31.823 0.002 0.000 0.648 11 V HN 0.399 nan 8.190 nan 0.000 0.447 12 A N 0.180 123.002 122.820 0.004 0.000 1.892 12 A HA -0.202 4.118 4.320 0.000 0.000 0.218 12 A C 2.435 180.023 177.584 0.007 0.000 1.188 12 A CA 2.461 54.501 52.037 0.005 0.000 0.631 12 A CB -0.911 18.091 19.000 0.004 0.000 0.822 12 A HN 0.603 nan 8.150 nan 0.000 0.447 13 A N -0.659 122.165 122.820 0.007 0.000 1.902 13 A HA -0.161 4.159 4.320 0.000 0.000 0.217 13 A C 2.153 179.742 177.584 0.009 0.000 1.181 13 A CA 2.003 54.045 52.037 0.008 0.000 0.623 13 A CB -0.414 18.589 19.000 0.006 0.000 0.818 13 A HN 0.559 nan 8.150 nan 0.000 0.443 14 K N -0.632 119.772 120.400 0.008 0.000 2.103 14 K HA -0.022 4.298 4.320 0.000 0.000 0.204 14 K C 1.577 178.184 176.600 0.011 0.000 1.052 14 K CA 1.467 57.759 56.287 0.008 0.000 0.945 14 K CB -0.051 32.453 32.500 0.006 0.000 0.722 14 K HN 0.271 nan 8.250 nan 0.000 0.443 15 V N 0.023 119.944 119.914 0.011 0.000 2.825 15 V HA -0.100 4.021 4.120 0.000 0.000 0.246 15 V C 2.059 178.163 176.094 0.018 0.000 1.068 15 V CA 0.550 62.858 62.300 0.013 0.000 1.088 15 V CB 0.633 32.461 31.823 0.009 0.000 0.733 15 V HN 0.064 nan 8.190 nan 0.000 0.468 16 V N 1.028 120.953 119.914 0.018 0.000 2.278 16 V HA -0.206 3.914 4.120 0.000 0.000 0.251 16 V C 0.071 176.187 176.094 0.037 0.000 1.062 16 V CA 2.767 65.081 62.300 0.023 0.000 1.038 16 V CB -1.593 30.241 31.823 0.019 0.000 0.646 16 V HN 0.508 nan 8.190 nan 0.000 0.447 17 P HA -0.072 nan 4.420 nan 0.000 0.221 17 P C 1.578 178.926 177.300 0.080 0.000 1.145 17 P CA 1.350 64.485 63.100 0.059 0.000 0.795 17 P CB -0.051 31.671 31.700 0.036 0.000 0.775 18 S N -1.444 114.291 115.700 0.057 0.000 2.593 18 S HA 0.090 4.560 4.470 0.000 0.000 0.217 18 S C 0.708 175.341 174.600 0.055 0.000 0.966 18 S CA 0.103 58.338 58.200 0.058 0.000 0.914 18 S CB -0.110 63.110 63.200 0.034 0.000 0.776 18 S HN -0.082 nan 8.310 nan 0.000 0.523 19 V N 2.364 122.307 119.914 0.048 0.000 2.513 19 V HA 0.676 4.796 4.120 0.000 0.000 0.299 19 V C 0.086 176.185 176.094 0.008 0.000 1.035 19 V CA -0.745 61.565 62.300 0.017 0.000 0.889 19 V CB 1.596 33.421 31.823 0.004 0.000 0.988 19 V HN 0.172 nan 8.190 nan 0.000 0.440 23 E N 0.902 121.203 120.200 0.168 0.000 2.292 23 E HA 0.652 5.002 4.350 0.000 0.000 0.272 23 E C -1.400 175.276 176.600 0.127 0.000 0.881 23 E CA -0.668 55.798 56.400 0.110 0.000 0.754 23 E CB 2.956 32.683 29.700 0.045 0.000 1.201 23 E HN 0.449 nan 8.360 nan 0.000 0.425 24 T N 1.342 115.947 114.554 0.085 0.000 2.847 24 T HA 0.440 4.790 4.350 0.000 0.000 0.291 24 T C -0.301 174.403 174.700 0.007 0.000 0.998 24 T CA -0.597 61.521 62.100 0.030 0.000 0.967 24 T CB 1.003 69.919 68.868 0.078 0.000 0.954 24 T HN 0.618 nan 8.240 nan 0.000 0.441 31 E N 1.769 121.992 120.200 0.039 0.000 2.166 31 E HA 0.655 5.005 4.350 0.000 0.000 0.275 31 E C -0.830 175.797 176.600 0.045 0.000 0.941 31 E CA -0.769 55.659 56.400 0.048 0.000 0.784 31 E CB 1.690 31.426 29.700 0.061 0.000 1.115 31 E HN 0.465 nan 8.360 nan 0.000 0.399 32 E N 2.768 122.989 120.200 0.035 0.000 2.234 32 E HA 0.514 4.864 4.350 0.000 0.000 0.266 32 E C -1.100 175.504 176.600 0.007 0.000 0.877 32 E CA -0.717 55.696 56.400 0.022 0.000 0.758 32 E CB 1.816 31.526 29.700 0.017 0.000 1.170 32 E HN 0.819 nan 8.360 nan 0.000 0.415 33 G N 2.021 110.809 108.800 -0.020 0.000 2.793 33 G HA2 0.493 4.453 3.960 0.000 0.000 0.248 33 G HA3 0.493 4.453 3.960 0.000 0.000 0.248 33 G C -1.072 173.788 174.900 -0.066 0.000 1.198 33 G CA -0.298 44.775 45.100 -0.045 0.000 0.865 33 G HN 0.449 nan 8.290 nan 0.000 0.534 34 S N -1.840 113.806 115.700 -0.090 0.000 2.671 34 S HA 0.912 5.382 4.470 0.000 0.000 0.299 34 S C -0.165 174.359 174.600 -0.126 0.000 1.116 34 S CA -0.034 58.111 58.200 -0.092 0.000 0.912 34 S CB 1.844 65.008 63.200 -0.060 0.000 1.130 34 S HN 1.470 nan 8.310 nan 0.000 0.501 35 G N -0.116 108.612 108.800 -0.119 0.000 2.682 35 G HA2 0.734 4.694 3.960 0.000 0.000 0.290 35 G HA3 0.734 4.694 3.960 0.000 0.000 0.290 35 G C -2.012 172.842 174.900 -0.077 0.000 1.425 35 G CA -0.595 44.430 45.100 -0.126 0.000 0.807 35 G HN 0.597 nan 8.290 nan 0.000 0.482 36 I N 0.529 121.064 120.570 -0.058 0.000 2.512 36 I HA 0.314 4.484 4.170 0.000 0.000 0.287 36 I C -0.357 175.759 176.117 -0.002 0.000 1.069 36 I CA -0.575 60.712 61.300 -0.021 0.000 1.056 36 I CB 2.343 40.331 38.000 -0.019 0.000 1.229 36 I HN 0.281 nan 8.210 nan 0.000 0.429 37 I N 6.467 127.056 120.570 0.031 0.000 2.505 37 I HA 0.049 4.220 4.170 0.000 0.000 0.287 37 I C 1.103 177.238 176.117 0.029 0.000 1.104 37 I CA 0.198 61.529 61.300 0.051 0.000 1.387 37 I CB 0.584 38.640 38.000 0.094 0.000 1.404 37 I HN 0.617 nan 8.210 nan 0.000 0.528 38 L N 4.879 126.115 121.223 0.021 0.000 2.202 38 L HA 0.057 4.397 4.340 0.000 0.000 0.205 38 L C 0.865 177.744 176.870 0.015 0.000 1.083 38 L CA 0.638 55.486 54.840 0.013 0.000 0.790 38 L CB -0.184 41.879 42.059 0.007 0.000 0.942 38 L HN 0.757 nan 8.230 nan 0.000 0.452 39 S N -2.154 113.558 115.700 0.021 0.000 2.546 39 S HA 0.571 5.041 4.470 0.000 0.000 0.274 39 S C 0.137 174.747 174.600 0.016 0.000 1.121 39 S CA -0.267 57.942 58.200 0.015 0.000 0.887 39 S CB 2.083 65.291 63.200 0.013 0.000 1.094 39 S HN 0.050 nan 8.310 nan 0.000 0.474 40 A N 1.079 123.902 122.820 0.004 0.000 2.239 40 A HA 0.069 4.389 4.320 0.000 0.000 0.209 40 A C 1.750 179.326 177.584 -0.012 0.000 1.171 40 A CA 0.842 52.872 52.037 -0.011 0.000 0.768 40 A CB -0.574 18.417 19.000 -0.016 0.000 0.790 40 A HN 0.872 nan 8.150 nan 0.000 0.478 41 E N -1.531 118.670 120.200 0.002 0.000 2.385 41 E HA 0.207 4.557 4.350 0.000 0.000 0.194 41 E C 1.172 177.784 176.600 0.021 0.000 1.013 41 E CA 0.949 57.354 56.400 0.007 0.000 0.866 41 E CB -0.225 29.479 29.700 0.007 0.000 0.832 41 E HN 0.829 nan 8.360 nan 0.000 0.500 42 G N 1.177 109.998 108.800 0.034 0.000 2.260 42 G HA2 -0.164 3.796 3.960 0.000 0.000 0.179 42 G HA3 -0.164 3.796 3.960 0.000 0.000 0.179 42 G C 0.122 175.065 174.900 0.073 0.000 1.002 42 G CA -0.116 45.023 45.100 0.065 0.000 0.677 42 G HN 0.143 nan 8.290 nan 0.000 0.486 43 L N 1.453 122.704 121.223 0.047 0.000 2.416 43 L HA 0.587 4.927 4.340 0.000 0.000 0.272 43 L C 0.341 177.226 176.870 0.025 0.000 1.161 43 L CA 0.040 54.900 54.840 0.032 0.000 0.845 43 L CB 0.866 42.936 42.059 0.019 0.000 1.119 43 L HN 0.101 nan 8.230 nan 0.000 0.464 44 I N 4.246 124.813 120.570 -0.005 0.000 2.468 44 I HA 0.216 4.386 4.170 0.000 0.000 0.285 44 I C -0.643 175.430 176.117 -0.074 0.000 1.039 44 I CA -0.664 60.613 61.300 -0.038 0.000 1.074 44 I CB 2.209 40.168 38.000 -0.069 0.000 1.228 44 I HN 0.351 nan 8.210 nan 0.000 0.436 45 L N 6.552 127.739 121.223 -0.059 0.000 2.349 45 L HA 0.667 5.007 4.340 0.000 0.000 0.275 45 L C -0.002 176.812 176.870 -0.093 0.000 1.115 45 L CA 1.063 55.866 54.840 -0.062 0.000 0.820 45 L CB 1.314 43.352 42.059 -0.035 0.000 1.135 45 L HN 0.742 nan 8.230 nan 0.000 0.445 46 T N 2.900 117.390 114.554 -0.106 0.000 2.671 46 T HA 0.413 4.763 4.350 0.000 0.000 0.300 46 T C -0.866 173.763 174.700 -0.118 0.000 1.238 46 T CA -0.742 61.276 62.100 -0.137 0.000 1.020 46 T CB 0.866 69.603 68.868 -0.218 0.000 1.503 46 T HN 0.753 nan 8.240 nan 0.000 0.497 47 N N 1.531 120.133 118.700 -0.164 0.000 2.530 47 N HA 0.235 4.976 4.740 0.000 0.000 0.277 47 N C 1.026 176.438 175.510 -0.165 0.000 1.168 47 N CA -0.371 52.582 53.050 -0.162 0.000 0.979 47 N CB 0.810 39.111 38.487 -0.311 0.000 1.141 47 N HN 0.641 nan 8.380 nan 0.000 0.459 48 N N 1.193 119.857 118.700 -0.060 0.000 2.104 48 N HA -0.265 4.475 4.740 0.000 0.000 0.190 48 N C 1.726 177.226 175.510 -0.016 0.000 1.024 48 N CA 1.412 54.450 53.050 -0.021 0.000 0.853 48 N CB -0.008 38.498 38.487 0.032 0.000 1.008 48 N HN 0.658 nan 8.380 nan 0.000 0.424 49 H N -1.160 117.908 119.070 -0.003 0.000 2.521 49 H HA 0.014 4.570 4.556 0.000 0.000 0.286 49 H C 1.644 176.976 175.328 0.006 0.000 1.034 49 H CA 1.068 57.118 56.048 0.004 0.000 1.278 49 H CB -0.316 29.448 29.762 0.003 0.000 1.386 49 H HN 0.144 nan 8.280 nan 0.000 0.567 50 V N 1.971 121.638 119.914 -0.413 0.000 2.515 50 V HA -0.189 3.931 4.120 0.000 0.000 0.250 50 V C 2.205 178.257 176.094 -0.069 0.000 1.058 50 V CA 1.834 63.985 62.300 -0.248 0.000 1.064 50 V CB -0.401 31.237 31.823 -0.308 0.000 0.675 50 V HN 0.607 nan 8.190 nan 0.000 0.461 51 I N -2.273 118.266 120.570 -0.051 0.000 4.147 51 I HA 0.561 4.731 4.170 0.000 0.000 0.329 51 I C 1.738 177.899 176.117 0.073 0.000 1.424 51 I CA 0.360 61.681 61.300 0.035 0.000 1.127 51 I CB -0.289 37.681 38.000 -0.051 0.000 1.128 51 I HN -0.071 nan 8.210 nan 0.000 0.417 52 A N 1.538 124.391 122.820 0.055 0.000 2.204 52 A HA 0.183 4.503 4.320 0.000 0.000 0.220 52 A C 1.781 179.403 177.584 0.063 0.000 1.165 52 A CA 1.367 53.441 52.037 0.063 0.000 0.671 52 A CB -0.755 18.288 19.000 0.071 0.000 0.792 52 A HN 0.721 nan 8.150 nan 0.000 0.473 53 A N -0.835 122.029 122.820 0.075 0.000 3.290 53 A HA 0.644 4.964 4.320 0.000 0.000 0.297 53 A C 0.572 178.197 177.584 0.068 0.000 1.285 53 A CA 0.422 52.496 52.037 0.062 0.000 1.060 53 A CB -0.612 18.413 19.000 0.041 0.000 1.114 53 A HN 1.178 nan 8.150 nan 0.000 0.601 54 A N -0.136 122.732 122.820 0.081 0.000 3.045 54 A HA 0.742 5.063 4.320 0.000 0.000 0.244 54 A C 0.136 177.755 177.584 0.058 0.000 0.917 54 A CA 0.548 52.631 52.037 0.076 0.000 1.075 54 A CB -0.402 18.676 19.000 0.129 0.000 1.202 54 A HN 1.773 nan 8.150 nan 0.000 0.486 65 K N 2.509 122.845 120.400 -0.106 0.000 2.338 65 K HA 0.417 4.737 4.320 0.000 0.000 0.290 65 K C -0.479 176.003 176.600 -0.197 0.000 1.069 65 K CA 0.348 56.556 56.287 -0.131 0.000 0.941 65 K CB 0.367 32.818 32.500 -0.081 0.000 1.023 65 K HN 0.271 nan 8.250 nan 0.000 0.477 66 T N 0.564 114.914 114.554 -0.340 0.000 2.797 66 T HA 0.398 4.749 4.350 0.000 0.000 0.279 66 T C -0.386 174.116 174.700 -0.329 0.000 0.991 66 T CA -0.709 61.036 62.100 -0.592 0.000 0.979 66 T CB 1.623 69.539 68.868 -1.588 0.000 0.943 66 T HN 0.335 nan 8.240 nan 0.000 0.444 67 T N 2.779 117.274 114.554 -0.099 0.000 2.879 67 T HA 0.514 4.864 4.350 0.000 0.000 0.290 67 T C -0.396 174.361 174.700 0.094 0.000 0.993 67 T CA -0.677 61.425 62.100 0.004 0.000 0.975 67 T CB 1.421 70.283 68.868 -0.010 0.000 0.981 67 T HN 0.663 nan 8.240 nan 0.000 0.439 68 V N 3.669 123.606 119.914 0.038 0.000 2.370 68 V HA 0.455 4.576 4.120 0.000 0.000 0.279 68 V C 0.299 176.160 176.094 -0.387 0.000 1.029 68 V CA -0.613 61.575 62.300 -0.187 0.000 0.870 68 V CB 1.298 32.945 31.823 -0.293 0.000 0.984 68 V HN 0.981 nan 8.190 nan 0.000 0.451 69 T N 6.088 120.417 114.554 -0.375 0.000 2.756 69 T HA 0.611 4.962 4.350 0.000 0.000 0.290 69 T C -0.319 174.165 174.700 -0.360 0.000 0.985 69 T CA -0.078 61.867 62.100 -0.258 0.000 0.955 69 T CB 0.351 69.161 68.868 -0.096 0.000 0.930 69 T HN 0.280 nan 8.240 nan 0.000 0.451 70 F N 1.278 121.240 119.950 0.020 0.000 2.368 70 F HA 0.274 4.801 4.527 -0.000 0.000 0.315 70 F C 2.145 177.950 175.800 0.009 0.000 1.145 70 F CA -0.785 57.223 58.000 0.013 0.000 1.095 70 F CB 0.670 39.677 39.000 0.013 0.000 1.286 70 F HN 0.597 nan 8.300 nan 0.000 0.530 71 S N -0.824 115.002 115.700 0.210 0.000 2.469 71 S HA -0.183 4.288 4.470 0.000 0.000 0.238 71 S C 0.956 175.613 174.600 0.094 0.000 0.998 71 S CA 1.159 59.425 58.200 0.109 0.000 0.957 71 S CB -0.707 62.544 63.200 0.085 0.000 0.764 71 S HN 0.745 nan 8.310 nan 0.000 0.514 72 D N -0.179 120.293 120.400 0.120 0.000 2.340 72 D HA 0.315 4.955 4.640 0.000 0.000 0.217 72 D C 1.386 177.735 176.300 0.081 0.000 1.081 72 D CA 0.459 54.506 54.000 0.078 0.000 0.842 72 D CB -0.415 40.415 40.800 0.051 0.000 0.934 72 D HN 0.515 nan 8.370 nan 0.000 0.511 73 G N 0.269 109.131 108.800 0.104 0.000 2.217 73 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 73 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 73 G C 0.467 175.434 174.900 0.111 0.000 0.990 73 G CA -0.104 45.047 45.100 0.085 0.000 0.627 73 G HN 0.446 nan 8.290 nan 0.000 0.522 74 R N 0.519 121.116 120.500 0.162 0.000 2.738 74 R HA 0.542 4.882 4.340 0.000 0.000 0.268 74 R C -0.162 176.324 176.300 0.310 0.000 1.062 74 R CA 0.852 57.071 56.100 0.199 0.000 1.158 74 R CB 0.504 30.898 30.300 0.156 0.000 1.046 74 R HN 0.176 nan 8.270 nan 0.000 0.493 75 T N 0.037 114.740 114.554 0.248 0.000 2.903 75 T HA 0.716 5.066 4.350 0.000 0.000 0.299 75 T C -1.450 173.385 174.700 0.225 0.000 1.093 75 T CA -0.547 61.664 62.100 0.185 0.000 1.002 75 T CB 1.970 70.886 68.868 0.081 0.000 1.127 75 T HN 0.710 nan 8.240 nan 0.000 0.488 76 A N 3.188 126.125 122.820 0.196 0.000 2.605 76 A HA 0.868 5.188 4.320 0.000 0.000 0.294 76 A C -3.135 174.515 177.584 0.110 0.000 1.062 76 A CA -1.460 50.687 52.037 0.183 0.000 0.682 76 A CB 1.417 20.601 19.000 0.307 0.000 1.278 76 A HN 0.522 nan 8.150 nan 0.000 0.410 77 P HA 0.625 nan 4.420 nan 0.000 0.279 77 P C -0.952 176.383 177.300 0.058 0.000 1.252 77 P CA -0.178 62.911 63.100 -0.018 0.000 0.811 77 P CB 0.573 32.228 31.700 -0.075 0.000 1.035 78 F N -1.372 118.581 119.950 0.005 0.000 2.556 78 F HA 0.810 5.337 4.527 0.000 0.000 0.327 78 F C -0.239 175.564 175.800 0.005 0.000 1.059 78 F CA -0.945 57.060 58.000 0.008 0.000 0.953 78 F CB 0.969 39.964 39.000 -0.009 0.000 1.227 78 F HN 0.332 nan 8.300 nan 0.000 0.478 79 T N -0.424 114.292 114.554 0.270 0.000 2.912 79 T HA 0.670 5.020 4.350 0.000 0.000 0.288 79 T C -0.876 173.997 174.700 0.289 0.000 1.030 79 T CA -0.891 61.330 62.100 0.201 0.000 1.020 79 T CB 1.501 70.425 68.868 0.093 0.000 1.056 79 T HN 0.668 nan 8.240 nan 0.000 0.480 80 V N 3.411 123.458 119.914 0.222 0.000 2.455 80 V HA 0.102 4.222 4.120 0.000 0.000 0.273 80 V C 1.422 177.565 176.094 0.083 0.000 1.045 80 V CA -0.220 62.170 62.300 0.150 0.000 0.976 80 V CB 0.849 32.751 31.823 0.132 0.000 0.993 80 V HN 0.919 nan 8.190 nan 0.000 0.475 81 V N 4.228 124.175 119.914 0.054 0.000 2.488 81 V HA 0.277 4.397 4.120 0.000 0.000 0.246 81 V C 1.101 177.210 176.094 0.026 0.000 1.046 81 V CA 1.664 63.985 62.300 0.035 0.000 1.053 81 V CB -0.190 31.647 31.823 0.024 0.000 0.679 81 V HN 1.033 nan 8.190 nan 0.000 0.458 82 G N -1.450 107.363 108.800 0.021 0.000 2.473 82 G HA2 0.647 4.607 3.960 0.000 0.000 0.298 82 G HA3 0.647 4.607 3.960 0.000 0.000 0.298 82 G C -1.541 173.368 174.900 0.015 0.000 1.575 82 G CA 0.122 45.233 45.100 0.018 0.000 0.846 82 G HN 0.463 nan 8.290 nan 0.000 0.585 83 A N 0.497 123.331 122.820 0.023 0.000 2.435 83 A HA 0.842 5.162 4.320 0.000 0.000 0.304 83 A C -1.552 176.056 177.584 0.040 0.000 1.064 83 A CA -0.567 51.485 52.037 0.024 0.000 0.727 83 A CB 2.414 21.431 19.000 0.027 0.000 1.284 83 A HN 0.754 nan 8.150 nan 0.000 0.415 84 D N 1.912 122.341 120.400 0.049 0.000 2.358 84 D HA 0.474 5.114 4.640 0.000 0.000 0.253 84 D C -2.200 174.139 176.300 0.065 0.000 1.288 84 D CA -1.599 52.452 54.000 0.083 0.000 0.950 84 D CB 1.777 42.650 40.800 0.121 0.000 1.197 84 D HN 0.068 nan 8.370 nan 0.000 0.550 85 P HA -0.121 nan 4.420 nan 0.000 0.218 85 P C 1.310 178.608 177.300 -0.004 0.000 1.148 85 P CA 1.331 64.448 63.100 0.029 0.000 0.822 85 P CB 0.159 31.875 31.700 0.026 0.000 0.784 86 T N -2.729 111.795 114.554 -0.050 0.000 2.777 86 T HA -0.137 4.213 4.350 0.000 0.000 0.266 86 T C 2.003 176.642 174.700 -0.103 0.000 1.040 86 T CA 1.673 63.689 62.100 -0.140 0.000 1.141 86 T CB -1.326 67.322 68.868 -0.366 0.000 0.868 86 T HN 0.193 nan 8.240 nan 0.000 0.444 87 S N 1.154 116.821 115.700 -0.056 0.000 2.496 87 S HA 0.015 4.485 4.470 0.000 0.000 0.224 87 S C 0.937 175.549 174.600 0.021 0.000 0.996 87 S CA 0.978 59.177 58.200 -0.002 0.000 0.927 87 S CB -0.766 62.468 63.200 0.056 0.000 0.774 87 S HN 0.497 nan 8.310 nan 0.000 0.524 88 D N 0.004 120.422 120.400 0.030 0.000 2.800 88 D HA -0.123 4.517 4.640 0.000 0.000 0.232 88 D C -0.852 175.474 176.300 0.043 0.000 1.137 88 D CA 0.615 54.652 54.000 0.061 0.000 0.718 88 D CB -1.541 39.323 40.800 0.106 0.000 1.084 88 D HN 0.431 nan 8.370 nan 0.000 0.432 89 I N -0.228 120.360 120.570 0.029 0.000 2.646 89 I HA 0.848 5.018 4.170 0.000 0.000 0.299 89 I C 0.642 176.758 176.117 -0.001 0.000 1.036 89 I CA -0.766 60.539 61.300 0.009 0.000 1.074 89 I CB 1.460 39.472 38.000 0.019 0.000 1.258 89 I HN 0.150 nan 8.210 nan 0.000 0.430 90 A N 4.594 127.397 122.820 -0.028 0.000 2.588 90 A HA 0.883 5.203 4.320 0.000 0.000 0.290 90 A C -1.732 175.822 177.584 -0.051 0.000 1.136 90 A CA -0.505 51.511 52.037 -0.034 0.000 0.681 90 A CB 1.868 20.837 19.000 -0.052 0.000 1.282 90 A HN 0.319 nan 8.150 nan 0.000 0.421 91 V N 0.446 120.333 119.914 -0.044 0.000 2.709 91 V HA 0.685 4.805 4.120 0.000 0.000 0.308 91 V C -0.156 175.906 176.094 -0.054 0.000 1.062 91 V CA -0.345 61.925 62.300 -0.050 0.000 0.901 91 V CB 1.400 33.209 31.823 -0.022 0.000 1.003 91 V HN 1.536 nan 8.190 nan 0.000 0.425 92 V N 2.847 122.707 119.914 -0.090 0.000 3.103 92 V HA 1.019 5.139 4.120 0.000 0.000 0.318 92 V C -0.752 175.341 176.094 -0.002 0.000 1.114 92 V CA -0.973 61.281 62.300 -0.077 0.000 1.020 92 V CB 2.200 33.834 31.823 -0.315 0.000 1.085 92 V HN 1.004 nan 8.190 nan 0.000 0.446 93 R N 1.657 122.208 120.500 0.086 0.000 2.584 93 R HA 0.764 5.104 4.340 0.000 0.000 0.276 93 R C -1.317 175.079 176.300 0.162 0.000 1.046 93 R CA 0.042 56.204 56.100 0.103 0.000 0.906 93 R CB 1.878 32.227 30.300 0.082 0.000 1.215 93 R HN 1.628 nan 8.270 nan 0.000 0.449 94 V N 0.634 120.641 119.914 0.155 0.000 2.769 94 V HA 0.681 4.801 4.120 0.000 0.000 0.312 94 V C -0.766 175.396 176.094 0.113 0.000 1.058 94 V CA -0.720 61.684 62.300 0.173 0.000 0.952 94 V CB 1.981 33.966 31.823 0.270 0.000 1.019 94 V HN 0.761 nan 8.190 nan 0.000 0.445 95 Q N 1.291 121.145 119.800 0.091 0.000 2.353 95 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 95 Q C 0.770 176.794 176.000 0.039 0.000 1.045 95 Q CA -0.285 55.550 55.803 0.055 0.000 0.811 95 Q CB 1.873 30.637 28.738 0.044 0.000 1.305 95 Q HN 1.635 nan 8.270 nan 0.000 0.447 96 G N 1.070 109.881 108.800 0.019 0.000 2.179 96 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 96 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 96 G C -0.006 174.885 174.900 -0.015 0.000 1.010 96 G CA 0.578 45.680 45.100 0.003 0.000 0.736 96 G HN 0.530 nan 8.290 nan 0.000 0.513 97 V N 1.160 121.055 119.914 -0.031 0.000 2.383 97 V HA 0.775 4.895 4.120 0.000 0.000 0.275 97 V C 0.715 176.729 176.094 -0.132 0.000 1.036 97 V CA 0.268 62.509 62.300 -0.098 0.000 0.889 97 V CB 1.200 32.928 31.823 -0.159 0.000 0.985 97 V HN 1.238 nan 8.190 nan 0.000 0.459 98 S N 4.660 120.289 115.700 -0.119 0.000 2.632 98 S HA 0.625 5.095 4.470 0.000 0.000 0.267 98 S C 1.132 175.649 174.600 -0.138 0.000 1.276 98 S CA 0.140 58.278 58.200 -0.102 0.000 0.998 98 S CB 1.065 64.222 63.200 -0.070 0.000 0.953 98 S HN 2.653 nan 8.310 nan 0.000 0.547 99 G N -0.165 108.574 108.800 -0.102 0.000 2.249 99 G HA2 -0.186 3.774 3.960 0.000 0.000 0.273 99 G HA3 -0.186 3.774 3.960 0.000 0.000 0.273 99 G C -0.272 174.556 174.900 -0.120 0.000 1.036 99 G CA 0.186 45.228 45.100 -0.096 0.000 0.824 99 G HN 0.646 nan 8.290 nan 0.000 0.504 100 L N 0.543 121.688 121.223 -0.130 0.000 2.395 100 L HA 0.583 4.923 4.340 0.000 0.000 0.269 100 L C 0.906 177.747 176.870 -0.047 0.000 1.133 100 L CA 0.172 54.941 54.840 -0.118 0.000 0.812 100 L CB 1.445 43.433 42.059 -0.118 0.000 1.125 100 L HN 0.113 nan 8.230 nan 0.000 0.452 101 T N 4.773 119.316 114.554 -0.018 0.000 2.842 101 T HA 0.413 4.763 4.350 0.000 0.000 0.308 101 T C -2.491 172.219 174.700 0.016 0.000 1.041 101 T CA -1.133 60.967 62.100 -0.000 0.000 0.964 101 T CB 1.322 70.193 68.868 0.005 0.000 0.972 101 T HN 0.334 nan 8.240 nan 0.000 0.460 102 P HA 0.334 nan 4.420 nan 0.000 0.274 102 P C -0.059 177.250 177.300 0.015 0.000 1.231 102 P CA -0.658 62.453 63.100 0.017 0.000 0.790 102 P CB 1.034 32.741 31.700 0.011 0.000 0.951 103 I N 1.169 121.749 120.570 0.016 0.000 2.638 103 I HA 0.041 4.211 4.170 0.000 0.000 0.286 103 I C 0.382 176.504 176.117 0.008 0.000 1.088 103 I CA 0.023 61.330 61.300 0.012 0.000 1.397 103 I CB 0.711 38.718 38.000 0.012 0.000 1.414 103 I HN 0.274 nan 8.210 nan 0.000 0.566 104 S N 7.251 122.956 115.700 0.007 0.000 2.523 104 S HA 0.400 4.870 4.470 0.000 0.000 0.275 104 S C -0.331 174.272 174.600 0.005 0.000 1.281 104 S CA -0.568 57.635 58.200 0.006 0.000 1.050 104 S CB 0.446 63.648 63.200 0.005 0.000 0.937 104 S HN 0.332 nan 8.310 nan 0.000 0.492 105 L N 2.863 124.089 121.223 0.005 0.000 2.307 105 L HA 0.590 4.930 4.340 0.000 0.000 0.282 105 L C 1.080 177.954 176.870 0.005 0.000 1.051 105 L CA -0.669 54.174 54.840 0.005 0.000 0.804 105 L CB 0.906 42.968 42.059 0.005 0.000 1.197 105 L HN 0.741 nan 8.230 nan 0.000 0.431 106 G N 1.346 110.149 108.800 0.006 0.000 2.543 106 G HA2 0.552 4.512 3.960 0.000 0.000 0.267 106 G HA3 0.552 4.512 3.960 0.000 0.000 0.267 106 G C -0.804 174.100 174.900 0.006 0.000 1.406 106 G CA -0.418 44.685 45.100 0.006 0.000 1.048 106 G HN 0.516 nan 8.290 nan 0.000 0.548 107 S N -0.989 114.716 115.700 0.007 0.000 2.647 107 S HA 0.353 4.823 4.470 0.000 0.000 0.300 107 S C 0.748 175.353 174.600 0.009 0.000 1.129 107 S CA -0.285 57.920 58.200 0.007 0.000 1.029 107 S CB 1.863 65.067 63.200 0.006 0.000 1.007 107 S HN 0.774 nan 8.310 nan 0.000 0.484 108 S N 1.276 116.982 115.700 0.010 0.000 2.562 108 S HA -0.078 4.392 4.470 0.000 0.000 0.221 108 S C 1.929 176.536 174.600 0.012 0.000 0.975 108 S CA 0.588 58.795 58.200 0.012 0.000 0.918 108 S CB -0.281 62.928 63.200 0.015 0.000 0.772 108 S HN 0.754 nan 8.310 nan 0.000 0.531 109 S N 2.399 118.105 115.700 0.010 0.000 2.402 109 S HA -0.148 4.322 4.470 0.000 0.000 0.229 109 S C 1.242 175.847 174.600 0.008 0.000 1.021 109 S CA 1.062 59.267 58.200 0.009 0.000 0.974 109 S CB -0.558 62.646 63.200 0.008 0.000 0.800 109 S HN 0.426 nan 8.310 nan 0.000 0.484 110 D N 0.952 121.357 120.400 0.008 0.000 2.312 110 D HA 0.135 4.775 4.640 0.000 0.000 0.211 110 D C 0.380 176.685 176.300 0.008 0.000 0.964 110 D CA 0.148 54.152 54.000 0.007 0.000 0.877 110 D CB -0.477 40.326 40.800 0.006 0.000 0.924 110 D HN 0.329 nan 8.370 nan 0.000 0.515 111 L N 1.610 122.838 121.223 0.009 0.000 2.490 111 L HA 0.069 4.409 4.340 0.000 0.000 0.274 111 L C 0.422 177.298 176.870 0.010 0.000 1.201 111 L CA 0.674 55.520 54.840 0.010 0.000 0.869 111 L CB 0.299 42.366 42.059 0.013 0.000 1.123 111 L HN -0.203 nan 8.230 nan 0.000 0.484 112 R N 2.650 123.156 120.500 0.009 0.000 2.795 112 R HA 0.474 4.814 4.340 0.000 0.000 0.275 112 R C -1.225 175.080 176.300 0.009 0.000 0.981 112 R CA -1.068 55.037 56.100 0.009 0.000 0.917 112 R CB 1.489 31.793 30.300 0.007 0.000 1.202 112 R HN 0.311 nan 8.270 nan 0.000 0.469 113 V N 1.675 121.595 119.914 0.010 0.000 2.617 113 V HA 0.126 4.246 4.120 0.000 0.000 0.304 113 V C 1.538 177.635 176.094 0.005 0.000 1.040 113 V CA 2.012 64.317 62.300 0.009 0.000 1.149 113 V CB 0.594 32.423 31.823 0.011 0.000 0.914 113 V HN 1.107 nan 8.190 nan 0.000 0.487 114 G N 3.192 111.994 108.800 0.002 0.000 2.213 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 114 G C 0.335 175.234 174.900 -0.001 0.000 0.991 114 G CA 0.316 45.416 45.100 -0.000 0.000 0.629 114 G HN 0.762 nan 8.290 nan 0.000 0.517 115 Q N 2.099 121.899 119.800 0.001 0.000 2.313 115 Q HA 0.408 4.748 4.340 0.000 0.000 0.266 115 Q C -2.054 173.945 176.000 -0.002 0.000 0.989 115 Q CA -1.471 54.333 55.803 0.001 0.000 0.890 115 Q CB 1.039 29.778 28.738 0.003 0.000 1.200 115 Q HN 0.314 nan 8.270 nan 0.000 0.396 116 P HA 0.026 nan 4.420 nan 0.000 0.276 116 P C -1.056 176.242 177.300 -0.003 0.000 1.230 116 P CA -0.021 63.077 63.100 -0.004 0.000 0.776 116 P CB 0.907 32.605 31.700 -0.003 0.000 0.888 117 V N 1.375 121.285 119.914 -0.006 0.000 3.007 117 V HA 0.610 4.730 4.120 0.000 0.000 0.311 117 V C -0.726 175.363 176.094 -0.007 0.000 1.120 117 V CA -1.137 61.160 62.300 -0.005 0.000 0.980 117 V CB 2.167 33.987 31.823 -0.005 0.000 1.033 117 V HN 0.278 nan 8.190 nan 0.000 0.429 118 L N 2.671 123.891 121.223 -0.005 0.000 2.329 118 L HA 0.902 5.242 4.340 0.000 0.000 0.279 118 L C 0.299 177.165 176.870 -0.006 0.000 1.014 118 L CA -0.775 54.062 54.840 -0.006 0.000 0.814 118 L CB 1.915 43.972 42.059 -0.003 0.000 1.257 118 L HN 0.989 nan 8.230 nan 0.000 0.424 119 A N 4.935 127.750 122.820 -0.009 0.000 2.304 119 A HA 0.836 5.156 4.320 0.000 0.000 0.323 119 A C -0.618 176.962 177.584 -0.007 0.000 1.195 119 A CA -0.420 51.612 52.037 -0.009 0.000 0.826 119 A CB 0.630 19.621 19.000 -0.014 0.000 1.184 119 A HN 0.653 nan 8.150 nan 0.000 0.496 120 I N 2.160 122.726 120.570 -0.006 0.000 2.499 120 I HA 0.691 4.861 4.170 0.000 0.000 0.288 120 I C 0.465 176.577 176.117 -0.009 0.000 1.048 120 I CA -0.324 60.973 61.300 -0.005 0.000 1.062 120 I CB 2.197 40.196 38.000 -0.001 0.000 1.238 120 I HN 0.861 nan 8.210 nan 0.000 0.426 121 G N 2.907 111.701 108.800 -0.010 0.000 2.490 121 G HA2 0.378 4.338 3.960 0.000 0.000 0.308 121 G HA3 0.378 4.338 3.960 0.000 0.000 0.308 121 G C -1.293 173.599 174.900 -0.014 0.000 1.286 121 G CA -0.364 44.727 45.100 -0.015 0.000 0.825 121 G HN 0.349 nan 8.290 nan 0.000 0.479 122 S N 2.548 118.238 115.700 -0.017 0.000 2.256 122 S HA 0.418 4.889 4.470 0.000 0.000 0.210 122 S C -2.628 171.967 174.600 -0.007 0.000 1.329 122 S CA -0.750 57.442 58.200 -0.014 0.000 1.267 122 S CB 1.133 64.319 63.200 -0.023 0.000 1.086 122 S HN 0.501 nan 8.310 nan 0.000 0.468 123 P HA 0.139 nan 4.420 nan 0.000 0.267 123 P C 0.373 177.674 177.300 0.002 0.000 1.205 123 P CA 0.161 63.262 63.100 0.002 0.000 0.765 123 P CB 0.400 32.100 31.700 -0.000 0.000 0.828 124 L N 1.971 123.197 121.223 0.006 0.000 3.737 124 L HA -0.311 4.029 4.340 0.000 0.000 0.418 124 L C 1.283 178.155 176.870 0.004 0.000 1.216 124 L CA 0.726 55.570 54.840 0.006 0.000 0.915 124 L CB -2.644 39.418 42.059 0.004 0.000 1.834 124 L HN 0.831 nan 8.230 nan 0.000 0.943 125 G N -0.637 108.164 108.800 0.002 0.000 2.184 125 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 125 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 125 G C 0.230 175.129 174.900 -0.002 0.000 0.975 125 G CA 0.395 45.495 45.100 -0.000 0.000 0.642 125 G HN 0.386 nan 8.290 nan 0.000 0.536 126 L N 2.066 123.288 121.223 -0.002 0.000 2.395 126 L HA 0.415 4.755 4.340 0.000 0.000 0.268 126 L C 0.943 177.810 176.870 -0.004 0.000 1.223 126 L CA -0.504 54.335 54.840 -0.002 0.000 1.093 126 L CB -0.066 41.992 42.059 -0.001 0.000 1.349 126 L HN 0.487 nan 8.230 nan 0.000 0.427 127 E N 1.323 121.520 120.200 -0.005 0.000 2.481 127 E HA 0.173 4.524 4.350 0.000 0.000 0.263 127 E C 1.181 177.780 176.600 -0.001 0.000 0.992 127 E CA 0.370 56.766 56.400 -0.007 0.000 0.938 127 E CB 0.352 30.048 29.700 -0.007 0.000 0.933 127 E HN 0.591 nan 8.360 nan 0.000 0.453 128 G N 2.773 111.572 108.800 -0.002 0.000 2.179 128 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 128 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 128 G C 0.106 175.007 174.900 0.002 0.000 1.010 128 G CA 0.368 45.470 45.100 0.004 0.000 0.736 128 G HN 0.743 nan 8.290 nan 0.000 0.513 129 T N 0.418 114.971 114.554 -0.001 0.000 2.817 129 T HA 0.402 4.752 4.350 0.000 0.000 0.295 129 T C 0.568 175.266 174.700 -0.003 0.000 0.958 129 T CA 0.087 62.186 62.100 -0.002 0.000 1.157 129 T CB 1.820 70.686 68.868 -0.004 0.000 0.898 129 T HN 0.396 nan 8.240 nan 0.000 0.536 130 V N 5.405 125.318 119.914 -0.002 0.000 2.370 130 V HA 0.539 4.659 4.120 0.000 0.000 0.283 130 V C 0.594 176.685 176.094 -0.005 0.000 1.023 130 V CA -0.819 61.480 62.300 -0.003 0.000 0.857 130 V CB 1.324 33.147 31.823 -0.000 0.000 0.985 130 V HN 1.093 nan 8.190 nan 0.000 0.443 131 T N 0.779 115.328 114.554 -0.008 0.000 2.908 131 T HA 0.797 5.147 4.350 0.000 0.000 0.290 131 T C -0.222 174.471 174.700 -0.012 0.000 1.034 131 T CA -0.648 61.445 62.100 -0.011 0.000 1.010 131 T CB 2.039 70.898 68.868 -0.014 0.000 1.068 131 T HN 0.703 nan 8.240 nan 0.000 0.481 132 T N -1.245 113.301 114.554 -0.013 0.000 2.912 132 T HA 0.906 5.256 4.350 0.000 0.000 0.288 132 T C 0.304 174.994 174.700 -0.017 0.000 1.030 132 T CA -0.276 61.816 62.100 -0.013 0.000 1.020 132 T CB 1.604 70.466 68.868 -0.010 0.000 1.056 132 T HN 1.364 nan 8.240 nan 0.000 0.480 133 G N 0.854 109.644 108.800 -0.018 0.000 2.510 133 G HA2 0.586 4.546 3.960 0.000 0.000 0.277 133 G HA3 0.586 4.546 3.960 0.000 0.000 0.277 133 G C -1.521 173.368 174.900 -0.018 0.000 1.223 133 G CA -0.471 44.616 45.100 -0.021 0.000 0.887 133 G HN 1.298 nan 8.290 nan 0.000 0.485 134 I N -1.896 118.661 120.570 -0.021 0.000 2.934 134 I HA 0.783 4.953 4.170 0.000 0.000 0.306 134 I C -0.405 175.702 176.117 -0.016 0.000 1.110 134 I CA -1.439 59.852 61.300 -0.015 0.000 1.019 134 I CB 2.231 40.224 38.000 -0.012 0.000 1.227 134 I HN 0.295 nan 8.210 nan 0.000 0.434 135 V N 3.876 123.786 119.914 -0.008 0.000 2.425 135 V HA 0.014 4.134 4.120 0.000 0.000 0.276 135 V C 1.150 177.243 176.094 -0.002 0.000 1.017 135 V CA 0.525 62.824 62.300 -0.002 0.000 1.062 135 V CB 0.290 32.117 31.823 0.006 0.000 0.997 135 V HN 0.942 nan 8.190 nan 0.000 0.476 136 S N 3.201 118.896 115.700 -0.008 0.000 2.425 136 S HA 0.397 4.867 4.470 0.000 0.000 0.225 136 S C 0.667 175.276 174.600 0.015 0.000 1.024 136 S CA 0.805 59.001 58.200 -0.006 0.000 0.951 136 S CB 0.261 63.445 63.200 -0.028 0.000 0.796 136 S HN 1.023 nan 8.310 nan 0.000 0.498 137 A N 0.080 122.919 122.820 0.031 0.000 2.586 137 A HA 0.714 5.034 4.320 0.000 0.000 0.291 137 A C -1.883 175.734 177.584 0.056 0.000 1.062 137 A CA -0.744 51.321 52.037 0.046 0.000 0.666 137 A CB 0.631 19.671 19.000 0.066 0.000 1.281 137 A HN 0.182 nan 8.150 nan 0.000 0.421 138 L N 0.218 121.469 121.223 0.047 0.000 2.323 138 L HA 0.522 4.862 4.340 0.000 0.000 0.265 138 L C 0.179 177.073 176.870 0.041 0.000 1.012 138 L CA -0.828 54.039 54.840 0.045 0.000 0.820 138 L CB 1.735 43.812 42.059 0.030 0.000 1.334 138 L HN 0.989 nan 8.230 nan 0.000 0.427 139 N N 0.219 118.941 118.700 0.036 0.000 2.727 139 N HA -0.228 4.512 4.740 0.000 0.000 0.249 139 N C -0.365 175.152 175.510 0.011 0.000 1.048 139 N CA 0.260 53.321 53.050 0.019 0.000 0.714 139 N CB -0.929 37.565 38.487 0.012 0.000 0.959 139 N HN 0.371 nan 8.380 nan 0.000 0.544 140 R N 1.214 121.728 120.500 0.023 0.000 2.316 140 R HA 0.274 4.614 4.340 0.000 0.000 0.314 140 R C -2.522 173.723 176.300 -0.093 0.000 1.069 140 R CA -1.794 54.301 56.100 -0.008 0.000 0.959 140 R CB 0.629 30.968 30.300 0.066 0.000 0.987 140 R HN 0.019 nan 8.270 nan 0.000 0.446 141 P HA 0.112 nan 4.420 nan 0.000 0.281 141 P C -1.141 176.033 177.300 -0.210 0.000 1.252 141 P CA -0.240 62.787 63.100 -0.122 0.000 0.778 141 P CB 1.267 32.918 31.700 -0.082 0.000 0.895 142 V N 2.296 122.063 119.914 -0.245 0.000 2.525 142 V HA 0.612 4.732 4.120 0.000 0.000 0.299 142 V C 0.583 176.550 176.094 -0.210 0.000 1.034 142 V CA -0.335 61.757 62.300 -0.347 0.000 0.863 142 V CB 1.215 32.666 31.823 -0.620 0.000 0.999 142 V HN 0.673 nan 8.190 nan 0.000 0.423 143 S N 2.636 118.233 115.700 -0.172 0.000 2.654 143 S HA 0.802 5.272 4.470 0.000 0.000 0.283 143 S C 0.310 174.848 174.600 -0.103 0.000 1.180 143 S CA 0.095 58.226 58.200 -0.115 0.000 1.021 143 S CB 0.797 nan 63.200 nan 0.000 1.018 143 S HN 0.974 nan 8.310 nan 0.000 0.532 153 T N -1.273 113.248 114.554 -0.056 0.000 2.913 153 T HA 0.691 5.041 4.350 0.000 0.000 0.287 153 T C -0.211 174.446 174.700 -0.071 0.000 1.008 153 T CA -0.453 61.609 62.100 -0.064 0.000 1.067 153 T CB 0.878 69.713 68.868 -0.055 0.000 0.996 153 T HN 0.994 nan 8.240 nan 0.000 0.513 154 V N 4.395 124.264 119.914 -0.075 0.000 2.350 154 V HA 0.369 4.489 4.120 0.000 0.000 0.285 154 V C 0.086 176.136 176.094 -0.073 0.000 1.014 154 V CA -0.869 61.383 62.300 -0.080 0.000 0.831 154 V CB 0.926 32.705 31.823 -0.074 0.000 1.000 154 V HN 0.827 nan 8.190 nan 0.000 0.433 155 L N 3.264 124.436 121.223 -0.085 0.000 2.375 155 L HA 0.512 4.852 4.340 0.000 0.000 0.271 155 L C 0.154 176.982 176.870 -0.070 0.000 1.107 155 L CA -0.408 54.392 54.840 -0.065 0.000 0.806 155 L CB 0.746 42.767 42.059 -0.064 0.000 1.146 155 L HN 0.548 nan 8.230 nan 0.000 0.447 156 D N 2.043 122.422 120.400 -0.036 0.000 2.518 156 D HA 0.405 5.045 4.640 0.000 0.000 0.230 156 D C -0.198 176.101 176.300 -0.001 0.000 1.138 156 D CA -0.196 53.789 54.000 -0.025 0.000 0.964 156 D CB 0.691 41.485 40.800 -0.010 0.000 1.011 156 D HN 0.592 nan 8.370 nan 0.000 0.517 157 A N 3.393 126.210 122.820 -0.004 0.000 2.354 157 A HA 0.454 4.774 4.320 0.000 0.000 0.269 157 A C 0.319 177.975 177.584 0.121 0.000 1.109 157 A CA -0.590 51.491 52.037 0.073 0.000 0.800 157 A CB 0.287 19.347 19.000 0.100 0.000 1.045 157 A HN 0.626 nan 8.150 nan 0.000 0.489 158 I N 1.837 122.480 120.570 0.121 0.000 2.533 158 I HA 0.059 4.229 4.170 0.000 0.000 0.284 158 I C 0.837 177.057 176.117 0.170 0.000 1.109 158 I CA 0.409 61.776 61.300 0.111 0.000 1.412 158 I CB 0.610 38.651 38.000 0.068 0.000 1.396 158 I HN 0.725 nan 8.210 nan 0.000 0.543 159 Q N 5.037 124.925 119.800 0.147 0.000 2.230 159 Q HA 0.474 4.814 4.340 0.000 0.000 0.253 159 Q C -0.676 175.298 176.000 -0.043 0.000 0.919 159 Q CA -0.369 55.464 55.803 0.050 0.000 0.908 159 Q CB 1.732 30.536 28.738 0.109 0.000 1.245 159 Q HN 0.692 nan 8.270 nan 0.000 0.437 160 T N 0.942 115.415 114.554 -0.135 0.000 2.894 160 T HA 0.205 4.555 4.350 0.000 0.000 0.309 160 T C -0.716 173.906 174.700 -0.130 0.000 1.208 160 T CA -0.603 61.438 62.100 -0.098 0.000 1.016 160 T CB 1.055 69.885 68.868 -0.063 0.000 1.192 160 T HN 0.766 nan 8.240 nan 0.000 0.491 161 D N 1.741 122.089 120.400 -0.087 0.000 2.363 161 D HA 0.270 4.910 4.640 0.000 0.000 0.214 161 D C 0.835 177.097 176.300 -0.062 0.000 1.093 161 D CA -0.257 53.694 54.000 -0.082 0.000 0.837 161 D CB -0.227 40.537 40.800 -0.061 0.000 0.948 161 D HN 0.651 nan 8.370 nan 0.000 0.507 162 A N 0.824 123.611 122.820 -0.055 0.000 2.545 162 A HA 0.431 4.751 4.320 0.000 0.000 0.253 162 A C 0.915 178.471 177.584 -0.047 0.000 1.074 162 A CA 0.075 52.087 52.037 -0.041 0.000 0.760 162 A CB -0.240 18.740 19.000 -0.033 0.000 1.005 162 A HN 0.449 nan 8.150 nan 0.000 0.506 163 A N 3.284 126.082 122.820 -0.037 0.000 2.561 163 A HA 0.402 4.722 4.320 0.000 0.000 0.251 163 A C 0.101 177.664 177.584 -0.034 0.000 1.062 163 A CA 0.617 52.632 52.037 -0.036 0.000 0.761 163 A CB -0.484 18.501 19.000 -0.026 0.000 0.986 163 A HN 0.774 nan 8.150 nan 0.000 0.510 164 I N 3.628 124.174 120.570 -0.041 0.000 2.533 164 I HA 0.341 4.511 4.170 0.000 0.000 0.290 164 I C -0.422 175.682 176.117 -0.021 0.000 1.056 164 I CA -0.511 60.770 61.300 -0.031 0.000 1.057 164 I CB 2.074 40.048 38.000 -0.044 0.000 1.240 164 I HN 0.680 nan 8.210 nan 0.000 0.423 165 N N 5.697 124.394 118.700 -0.005 0.000 2.455 165 N HA 0.485 5.225 4.740 0.000 0.000 0.278 165 N C -2.801 172.720 175.510 0.018 0.000 1.291 165 N CA -1.576 51.475 53.050 0.003 0.000 0.780 165 N CB 2.457 40.944 38.487 -0.001 0.000 1.520 165 N HN 0.113 nan 8.380 nan 0.000 0.486 166 P HA 0.036 nan 4.420 nan 0.000 0.261 166 P C 0.775 178.093 177.300 0.030 0.000 1.173 166 P CA 1.090 64.212 63.100 0.036 0.000 0.760 166 P CB 0.178 31.895 31.700 0.028 0.000 0.783 167 G N 3.295 112.118 108.800 0.039 0.000 2.254 167 G HA2 -0.268 3.692 3.960 0.000 0.000 0.225 167 G HA3 -0.268 3.692 3.960 0.000 0.000 0.225 167 G C 1.284 176.189 174.900 0.009 0.000 1.003 167 G CA -0.045 45.066 45.100 0.019 0.000 0.622 167 G HN 0.498 nan 8.290 nan 0.000 0.507 168 N N 1.082 119.793 118.700 0.018 0.000 2.331 168 N HA 0.019 4.759 4.740 0.000 0.000 0.180 168 N C 0.883 176.400 175.510 0.011 0.000 1.019 168 N CA 1.024 54.080 53.050 0.010 0.000 0.881 168 N CB -0.135 38.358 38.487 0.010 0.000 0.972 168 N HN 0.454 nan 8.380 nan 0.000 0.435 169 S N 0.075 115.797 115.700 0.036 0.000 2.670 169 S HA 0.265 4.735 4.470 0.000 0.000 0.308 169 S C 1.372 175.926 174.600 -0.076 0.000 1.232 169 S CA 0.550 58.767 58.200 0.029 0.000 1.126 169 S CB 0.217 63.495 63.200 0.131 0.000 0.897 169 S HN 0.576 nan 8.310 nan 0.000 0.508 170 G N 2.316 111.078 108.800 -0.063 0.000 2.184 170 G HA2 -0.100 3.860 3.960 0.000 0.000 0.206 170 G HA3 -0.100 3.860 3.960 0.000 0.000 0.206 170 G C 0.285 175.146 174.900 -0.065 0.000 0.995 170 G CA -0.325 44.720 45.100 -0.092 0.000 0.651 170 G HN 1.067 nan 8.290 nan 0.000 0.511 171 G N -0.250 108.526 108.800 -0.041 0.000 2.568 171 G HA2 0.796 4.756 3.960 0.000 0.000 0.293 171 G HA3 0.796 4.756 3.960 0.000 0.000 0.293 171 G C 0.179 175.070 174.900 -0.015 0.000 1.347 171 G CA 0.275 45.357 45.100 -0.031 0.000 1.039 171 G HN 1.461 nan 8.290 nan 0.000 0.523 172 A N -0.671 122.142 122.820 -0.011 0.000 2.289 172 A HA 0.599 4.919 4.320 0.000 0.000 0.298 172 A C -0.780 176.803 177.584 -0.001 0.000 1.208 172 A CA -0.360 51.675 52.037 -0.004 0.000 0.845 172 A CB 0.960 19.959 19.000 -0.003 0.000 1.125 172 A HN 0.589 nan 8.150 nan 0.000 0.517 173 L N 4.396 125.620 121.223 0.003 0.000 2.272 173 L HA 0.619 4.960 4.340 0.000 0.000 0.289 173 L C -0.121 176.751 176.870 0.003 0.000 1.032 173 L CA -0.151 54.690 54.840 0.003 0.000 0.810 173 L CB 1.503 43.566 42.059 0.007 0.000 1.205 173 L HN 0.685 nan 8.230 nan 0.000 0.422 174 V N 2.502 122.417 119.914 0.002 0.000 2.769 174 V HA 0.738 4.859 4.120 0.000 0.000 0.312 174 V C -0.287 175.808 176.094 0.002 0.000 1.061 174 V CA -0.859 61.442 62.300 0.003 0.000 0.931 174 V CB 1.731 33.555 31.823 0.003 0.000 1.010 174 V HN 0.885 nan 8.190 nan 0.000 0.433 178 A N 0.516 123.338 122.820 0.003 0.000 2.799 178 A HA -0.300 4.021 4.320 0.000 0.000 0.287 178 A C 0.040 177.627 177.584 0.004 0.000 1.484 178 A CA 1.300 53.340 52.037 0.004 0.000 0.813 178 A CB -1.710 17.292 19.000 0.004 0.000 1.009 178 A HN 0.509 nan 8.150 nan 0.000 0.545 179 Q N -1.494 118.308 119.800 0.004 0.000 2.235 179 Q HA 0.656 4.996 4.340 0.000 0.000 0.256 179 Q C -0.107 175.897 176.000 0.005 0.000 0.951 179 Q CA -1.081 54.725 55.803 0.005 0.000 0.890 179 Q CB 1.563 30.303 28.738 0.005 0.000 1.279 179 Q HN 0.616 nan 8.270 nan 0.000 0.444 180 L N 2.991 124.217 121.223 0.005 0.000 2.500 180 L HA -0.027 4.313 4.340 0.000 0.000 0.272 180 L C 0.368 177.242 176.870 0.007 0.000 1.149 180 L CA 0.464 55.307 54.840 0.005 0.000 0.897 180 L CB 0.643 42.704 42.059 0.005 0.000 1.178 180 L HN 0.705 nan 8.230 nan 0.000 0.473 181 V N 1.930 121.849 119.914 0.008 0.000 3.645 181 V HA 0.708 4.828 4.120 0.000 0.000 0.275 181 V C 0.670 176.773 176.094 0.014 0.000 1.356 181 V CA 0.528 62.834 62.300 0.010 0.000 1.051 181 V CB -0.313 31.516 31.823 0.010 0.000 0.828 181 V HN 0.822 nan 8.190 nan 0.000 0.441 182 G N -0.633 108.175 108.800 0.014 0.000 2.576 182 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 182 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 182 G C -1.834 173.076 174.900 0.016 0.000 1.442 182 G CA -0.344 44.768 45.100 0.020 0.000 0.792 182 G HN 0.210 nan 8.290 nan 0.000 0.491 183 V N 2.029 121.956 119.914 0.022 0.000 2.313 183 V HA 0.299 4.419 4.120 0.000 0.000 0.278 183 V C -0.381 175.734 176.094 0.034 0.000 1.017 183 V CA -1.345 60.966 62.300 0.017 0.000 0.823 183 V CB 1.080 32.909 31.823 0.010 0.000 1.010 183 V HN 0.606 nan 8.190 nan 0.000 0.443 184 N N 3.343 122.060 118.700 0.029 0.000 2.434 184 N HA 0.107 4.847 4.740 0.000 0.000 0.268 184 N C 0.724 176.276 175.510 0.068 0.000 1.256 184 N CA 0.181 53.258 53.050 0.044 0.000 0.914 184 N CB 1.611 40.112 38.487 0.023 0.000 1.088 184 N HN 0.667 nan 8.380 nan 0.000 0.478 185 S N 0.524 116.290 115.700 0.110 0.000 2.807 185 S HA 0.352 4.822 4.470 0.000 0.000 0.247 185 S C 0.457 175.164 174.600 0.179 0.000 1.078 185 S CA -0.089 58.210 58.200 0.165 0.000 0.867 185 S CB 0.647 63.936 63.200 0.147 0.000 0.797 185 S HN 0.737 nan 8.310 nan 0.000 0.515 186 A N 1.276 124.203 122.820 0.178 0.000 2.569 186 A HA 0.878 5.198 4.320 0.000 0.000 0.290 186 A C -1.387 176.339 177.584 0.237 0.000 1.136 186 A CA -0.861 51.286 52.037 0.184 0.000 0.710 186 A CB 1.017 20.113 19.000 0.160 0.000 1.303 186 A HN 0.493 nan 8.150 nan 0.000 0.413 187 I N -2.468 118.224 120.570 0.203 0.000 2.969 187 I HA 0.881 5.051 4.170 0.000 0.000 0.307 187 I C -0.138 176.109 176.117 0.217 0.000 1.149 187 I CA -1.186 60.187 61.300 0.120 0.000 1.008 187 I CB 2.108 40.108 38.000 -0.001 0.000 1.232 187 I HN 0.876 nan 8.210 nan 0.000 0.435 188 A N 2.507 125.437 122.820 0.183 0.000 2.327 188 A HA 0.776 5.097 4.320 0.000 0.000 0.283 188 A C 0.065 177.694 177.584 0.075 0.000 1.127 188 A CA 0.008 52.163 52.037 0.196 0.000 0.810 188 A CB 0.428 19.564 19.000 0.227 0.000 1.066 188 A HN 0.909 nan 8.150 nan 0.000 0.492 189 T N 0.189 114.781 114.554 0.063 0.000 2.906 189 T HA 0.686 5.036 4.350 0.000 0.000 0.295 189 T C -0.165 174.551 174.700 0.027 0.000 1.075 189 T CA -0.704 61.416 62.100 0.032 0.000 1.005 189 T CB 0.722 69.604 68.868 0.023 0.000 1.136 189 T HN 0.432 nan 8.240 nan 0.000 0.498 199 S N -1.023 114.680 115.700 0.005 0.000 2.648 199 S HA 0.918 5.388 4.470 0.000 0.000 0.305 199 S C -0.406 174.196 174.600 0.004 0.000 1.094 199 S CA 0.042 58.245 58.200 0.004 0.000 0.983 199 S CB 1.593 64.796 63.200 0.005 0.000 1.101 199 S HN 0.746 nan 8.310 nan 0.000 0.514 200 G N 0.428 109.228 108.800 0.000 0.000 2.613 200 G HA2 0.474 4.434 3.960 0.000 0.000 0.303 200 G HA3 0.474 4.434 3.960 0.000 0.000 0.303 200 G C -0.436 174.458 174.900 -0.010 0.000 1.312 200 G CA -0.462 44.636 45.100 -0.003 0.000 1.036 200 G HN 0.655 nan 8.290 nan 0.000 0.513 201 S N -1.006 114.684 115.700 -0.016 0.000 2.546 201 S HA 0.054 4.524 4.470 0.000 0.000 0.290 201 S C 1.137 175.719 174.600 -0.029 0.000 1.290 201 S CA -0.087 58.096 58.200 -0.029 0.000 1.069 201 S CB -0.258 62.923 63.200 -0.033 0.000 0.846 201 S HN 0.610 nan 8.310 nan 0.000 0.495 202 I N 2.106 122.653 120.570 -0.039 0.000 3.936 202 I HA 0.529 4.699 4.170 0.000 0.000 0.330 202 I C 1.079 177.165 176.117 -0.051 0.000 1.509 202 I CA -0.208 61.071 61.300 -0.035 0.000 1.126 202 I CB -0.072 37.915 38.000 -0.023 0.000 1.115 202 I HN 0.798 nan 8.210 nan 0.000 0.424 203 G N 2.138 110.896 108.800 -0.069 0.000 2.143 203 G HA2 -0.225 3.736 3.960 0.000 0.000 0.249 203 G HA3 -0.225 3.736 3.960 0.000 0.000 0.249 203 G C -0.101 174.720 174.900 -0.131 0.000 0.981 203 G CA 0.179 45.229 45.100 -0.083 0.000 0.665 203 G HN 0.400 nan 8.290 nan 0.000 0.528 204 L N 1.148 122.265 121.223 -0.177 0.000 2.445 204 L HA 0.644 4.985 4.340 0.000 0.000 0.252 204 L C 0.799 177.328 176.870 -0.569 0.000 1.105 204 L CA -0.256 54.394 54.840 -0.316 0.000 0.943 204 L CB 1.147 43.093 42.059 -0.190 0.000 1.277 204 L HN 0.234 nan 8.230 nan 0.000 0.465 205 G N 0.902 109.332 108.800 -0.617 0.000 2.453 205 G HA2 0.771 4.731 3.960 0.000 0.000 0.323 205 G HA3 0.771 4.731 3.960 0.000 0.000 0.323 205 G C -1.347 173.105 174.900 -0.746 0.000 1.198 205 G CA -0.331 44.425 45.100 -0.573 0.000 0.959 205 G HN 0.123 nan 8.290 nan 0.000 0.482 206 F N 0.347 120.300 119.950 0.004 0.000 2.529 206 F HA 0.708 5.235 4.527 0.000 0.000 0.320 206 F C 0.436 176.242 175.800 0.010 0.000 1.118 206 F CA -0.966 57.037 58.000 0.005 0.000 0.915 206 F CB 2.496 41.497 39.000 0.001 0.000 1.161 206 F HN 0.653 nan 8.300 nan 0.000 0.445 207 A N 3.507 126.436 122.820 0.181 0.000 2.350 207 A HA 0.820 5.140 4.320 0.000 0.000 0.324 207 A C -0.642 177.000 177.584 0.096 0.000 1.118 207 A CA -0.759 51.343 52.037 0.108 0.000 0.783 207 A CB 0.780 19.816 19.000 0.060 0.000 1.236 207 A HN 0.744 nan 8.150 nan 0.000 0.457 208 I N 2.881 123.493 120.570 0.070 0.000 2.452 208 I HA 0.181 4.351 4.170 0.000 0.000 0.287 208 I C -2.029 174.111 176.117 0.038 0.000 1.079 208 I CA -1.530 59.799 61.300 0.049 0.000 1.387 208 I CB 1.026 39.049 38.000 0.039 0.000 1.404 208 I HN 0.389 nan 8.210 nan 0.000 0.522 209 P HA -0.092 nan 4.420 nan 0.000 0.264 209 P C 0.871 178.184 177.300 0.021 0.000 1.183 209 P CA 0.149 63.265 63.100 0.027 0.000 0.763 209 P CB 0.763 32.478 31.700 0.025 0.000 0.807 210 V N 2.834 122.759 119.914 0.018 0.000 2.469 210 V HA -0.261 3.859 4.120 0.000 0.000 0.251 210 V C 1.348 177.450 176.094 0.013 0.000 1.064 210 V CA 2.217 64.525 62.300 0.013 0.000 1.066 210 V CB -0.824 31.006 31.823 0.011 0.000 0.667 210 V HN 0.461 nan 8.190 nan 0.000 0.461 211 D N -0.465 119.943 120.400 0.013 0.000 2.104 211 D HA -0.204 4.436 4.640 0.000 0.000 0.194 211 D C 2.265 178.573 176.300 0.014 0.000 0.994 211 D CA 1.752 55.759 54.000 0.012 0.000 0.830 211 D CB -0.229 40.578 40.800 0.012 0.000 0.959 211 D HN 0.615 nan 8.370 nan 0.000 0.452 212 Q N 0.247 120.057 119.800 0.018 0.000 1.990 212 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 212 Q C 2.315 178.329 176.000 0.022 0.000 0.980 212 Q CA 1.411 57.227 55.803 0.022 0.000 0.832 212 Q CB -0.219 28.534 28.738 0.025 0.000 0.897 212 Q HN 0.227 nan 8.270 nan 0.000 0.427 213 A N 1.799 124.631 122.820 0.020 0.000 1.917 213 A HA -0.313 4.007 4.320 0.000 0.000 0.219 213 A C 2.037 179.627 177.584 0.011 0.000 1.182 213 A CA 2.119 54.165 52.037 0.015 0.000 0.633 213 A CB -0.589 18.418 19.000 0.011 0.000 0.819 213 A HN 0.322 nan 8.150 nan 0.000 0.448 214 K N -0.534 119.872 120.400 0.009 0.000 2.062 214 K HA -0.127 4.193 4.320 0.000 0.000 0.205 214 K C 2.278 178.881 176.600 0.006 0.000 1.051 214 K CA 1.254 57.545 56.287 0.006 0.000 0.941 214 K CB -0.248 32.256 32.500 0.006 0.000 0.719 214 K HN 0.410 nan 8.250 nan 0.000 0.440 215 R N 0.759 121.265 120.500 0.009 0.000 2.080 215 R HA -0.127 4.214 4.340 0.000 0.000 0.236 215 R C 2.210 178.513 176.300 0.005 0.000 1.137 215 R CA 2.017 58.120 56.100 0.007 0.000 0.943 215 R CB -0.356 29.950 30.300 0.010 0.000 0.846 215 R HN 0.281 nan 8.270 nan 0.000 0.431 216 I N 0.752 121.330 120.570 0.013 0.000 2.179 216 I HA -0.246 3.924 4.170 0.000 0.000 0.242 216 I C 2.650 178.771 176.117 0.007 0.000 1.088 216 I CA 1.301 62.610 61.300 0.016 0.000 1.357 216 I CB -0.466 37.558 38.000 0.040 0.000 1.051 216 I HN 0.321 nan 8.210 nan 0.000 0.409 217 A N 0.589 123.413 122.820 0.006 0.000 1.892 217 A HA -0.291 4.029 4.320 0.000 0.000 0.218 217 A C 1.975 179.558 177.584 -0.001 0.000 1.188 217 A CA 2.408 54.445 52.037 -0.000 0.000 0.631 217 A CB -0.711 18.288 19.000 -0.003 0.000 0.822 217 A HN 0.380 nan 8.150 nan 0.000 0.447 218 D N -0.700 119.699 120.400 -0.001 0.000 2.178 218 D HA -0.085 4.555 4.640 0.000 0.000 0.202 218 D C 1.979 178.276 176.300 -0.006 0.000 0.974 218 D CA 1.292 55.291 54.000 -0.003 0.000 0.841 218 D CB -0.296 40.502 40.800 -0.002 0.000 0.953 218 D HN 0.675 nan 8.370 nan 0.000 0.478 219 E N 0.164 120.358 120.200 -0.010 0.000 2.047 219 E HA -0.059 4.291 4.350 0.000 0.000 0.191 219 E C 2.375 178.967 176.600 -0.013 0.000 0.987 219 E CA 0.319 56.709 56.400 -0.017 0.000 0.799 219 E CB -0.015 29.666 29.700 -0.031 0.000 0.752 219 E HN 0.220 nan 8.360 nan 0.000 0.449 220 L N 0.730 121.948 121.223 -0.008 0.000 2.042 220 L HA -0.229 4.111 4.340 0.000 0.000 0.210 220 L C 2.447 179.318 176.870 0.000 0.000 1.076 220 L CA 1.052 55.891 54.840 -0.002 0.000 0.749 220 L CB -0.427 41.633 42.059 0.002 0.000 0.893 220 L HN 0.183 nan 8.230 nan 0.000 0.432 221 I N -0.428 120.142 120.570 -0.000 0.000 2.179 221 I HA -0.295 3.875 4.170 0.000 0.000 0.242 221 I C 2.776 178.894 176.117 0.002 0.000 1.088 221 I CA 1.801 63.103 61.300 0.002 0.000 1.357 221 I CB -0.266 37.736 38.000 0.002 0.000 1.051 221 I HN 0.342 nan 8.210 nan 0.000 0.409 222 S N -1.027 114.672 115.700 -0.001 0.000 2.425 222 S HA -0.088 4.382 4.470 0.000 0.000 0.225 222 S C 1.807 176.405 174.600 -0.003 0.000 1.024 222 S CA 1.138 59.337 58.200 -0.002 0.000 0.951 222 S CB -0.418 62.779 63.200 -0.004 0.000 0.796 222 S HN 0.553 nan 8.310 nan 0.000 0.498 223 T N -4.348 110.203 114.554 -0.006 0.000 2.975 223 T HA 0.548 4.898 4.350 0.000 0.000 0.261 223 T C 1.563 176.259 174.700 -0.005 0.000 0.984 223 T CA 0.852 62.948 62.100 -0.007 0.000 0.911 223 T CB 0.241 69.101 68.868 -0.014 0.000 1.127 223 T HN 1.217 nan 8.240 nan 0.000 0.514 224 G N 0.827 109.625 108.800 -0.003 0.000 2.225 224 G HA2 0.130 4.090 3.960 0.000 0.000 0.254 224 G HA3 0.130 4.090 3.960 0.000 0.000 0.254 224 G C 0.201 175.102 174.900 0.001 0.000 0.988 224 G CA 0.497 45.598 45.100 0.002 0.000 0.625 224 G HN 1.183 nan 8.290 nan 0.000 0.527 225 K N -0.781 119.613 120.400 -0.010 0.000 2.482 225 K HA 1.059 5.379 4.320 0.000 0.000 0.257 225 K C -0.337 176.235 176.600 -0.045 0.000 0.969 225 K CA 0.422 56.699 56.287 -0.017 0.000 0.842 225 K CB 1.725 34.215 32.500 -0.017 0.000 1.359 225 K HN 1.935 nan 8.250 nan 0.000 0.441 226 A N 1.033 123.811 122.820 -0.070 0.000 2.337 226 A HA 0.762 5.083 4.320 0.000 0.000 0.329 226 A C 0.254 177.615 177.584 -0.371 0.000 1.146 226 A CA 0.078 52.028 52.037 -0.144 0.000 0.800 226 A CB 0.616 19.578 19.000 -0.063 0.000 1.220 226 A HN 1.630 nan 8.150 nan 0.000 0.472 227 S N 1.595 117.074 115.700 -0.367 0.000 2.608 227 S HA 0.742 5.212 4.470 0.000 0.000 0.291 227 S C -0.509 173.753 174.600 -0.565 0.000 1.146 227 S CA -0.705 57.219 58.200 -0.459 0.000 1.043 227 S CB 0.725 63.810 63.200 -0.193 0.000 1.037 227 S HN 0.704 nan 8.310 nan 0.000 0.520 228 H N 0.224 119.294 119.070 0.000 0.000 2.622 228 H HA 0.641 5.197 4.556 0.000 0.000 0.363 228 H C 0.024 175.352 175.328 -0.001 0.000 1.151 228 H CA -0.653 55.395 56.048 -0.001 0.000 1.184 228 H CB 1.569 31.330 29.762 -0.001 0.000 1.643 228 H HN 0.934 nan 8.280 nan 0.000 0.531 229 A N 1.771 124.658 122.820 0.112 0.000 2.425 229 A HA 0.357 4.677 4.320 0.000 0.000 0.249 229 A C 0.352 177.970 177.584 0.057 0.000 1.084 229 A CA -0.029 52.043 52.037 0.059 0.000 0.781 229 A CB 0.325 19.349 19.000 0.041 0.000 1.019 229 A HN 0.531 nan 8.150 nan 0.000 0.490 230 S N 1.192 116.914 115.700 0.037 0.000 2.557 230 S HA 0.429 4.900 4.470 0.000 0.000 0.291 230 S C 0.435 175.045 174.600 0.017 0.000 1.116 230 S CA -0.625 57.592 58.200 0.028 0.000 0.992 230 S CB 1.049 64.266 63.200 0.030 0.000 1.028 230 S HN 0.795 nan 8.310 nan 0.000 0.484 231 L N 5.348 126.578 121.223 0.012 0.000 2.179 231 L HA 0.361 4.701 4.340 0.000 0.000 0.208 231 L C 1.647 178.520 176.870 0.006 0.000 1.096 231 L CA 2.303 57.148 54.840 0.007 0.000 0.779 231 L CB -0.892 41.170 42.059 0.004 0.000 0.922 231 L HN 1.182 nan 8.230 nan 0.000 0.443 232 G N -0.472 108.332 108.800 0.007 0.000 2.171 232 G HA2 -0.138 3.822 3.960 0.000 0.000 0.238 232 G HA3 -0.138 3.822 3.960 0.000 0.000 0.238 232 G C 0.074 174.976 174.900 0.003 0.000 1.039 232 G CA 0.438 45.542 45.100 0.006 0.000 0.759 232 G HN 0.975 nan 8.290 nan 0.000 0.501 233 V N -5.571 114.344 119.914 0.002 0.000 3.078 233 V HA 1.084 5.204 4.120 0.000 0.000 0.311 233 V C -0.373 175.720 176.094 -0.002 0.000 1.138 233 V CA 0.141 62.441 62.300 -0.000 0.000 1.007 233 V CB 1.545 33.368 31.823 -0.001 0.000 1.045 233 V HN 1.737 nan 8.190 nan 0.000 0.432 234 Q N 0.672 120.470 119.800 -0.003 0.000 2.342 234 Q HA 0.936 5.276 4.340 0.000 0.000 0.267 234 Q C -0.482 175.514 176.000 -0.006 0.000 1.038 234 Q CA -0.405 55.395 55.803 -0.005 0.000 0.832 234 Q CB 1.748 30.483 28.738 -0.005 0.000 1.323 234 Q HN 2.790 nan 8.270 nan 0.000 0.448 235 V N 0.685 120.595 119.914 -0.008 0.000 3.063 235 V HA 0.590 4.710 4.120 0.000 0.000 0.249 235 V C 0.082 176.170 176.094 -0.010 0.000 0.908 235 V CA -0.057 62.238 62.300 -0.008 0.000 0.966 235 V CB 0.898 nan 31.823 nan 0.000 1.015 235 V HN 1.144 nan 8.190 nan 0.000 0.512 236 T N 0.658 115.206 114.554 -0.010 0.000 2.884 236 T HA 0.608 4.958 4.350 0.000 0.000 0.277 236 T C 0.240 174.934 174.700 -0.010 0.000 0.976 236 T CA -0.365 61.728 62.100 -0.012 0.000 0.956 236 T CB 1.235 70.096 68.868 -0.013 0.000 1.113 236 T HN 0.950 nan 8.240 nan 0.000 0.554 237 N N 0.106 118.800 118.700 -0.011 0.000 2.520 237 N HA 0.380 5.120 4.740 0.000 0.000 0.273 237 N C -0.182 175.323 175.510 -0.007 0.000 1.155 237 N CA -0.288 52.757 53.050 -0.009 0.000 0.967 237 N CB 0.229 38.710 38.487 -0.010 0.000 1.092 237 N HN 0.937 nan 8.380 nan 0.000 0.457 244 A N -0.268 122.547 122.820 -0.007 0.000 2.273 244 A HA 0.807 5.127 4.320 0.000 0.000 0.320 244 A C 0.281 177.861 177.584 -0.007 0.000 1.358 244 A CA 0.534 52.566 52.037 -0.008 0.000 0.910 244 A CB 0.037 19.031 19.000 -0.010 0.000 1.159 244 A HN 1.783 nan 8.150 nan 0.000 0.526 245 K N 3.583 123.980 120.400 -0.007 0.000 2.316 245 K HA 0.540 4.860 4.320 0.000 0.000 0.289 245 K C -0.289 176.308 176.600 -0.005 0.000 1.070 245 K CA -0.185 56.099 56.287 -0.005 0.000 0.928 245 K CB -0.131 nan 32.500 nan 0.000 1.039 245 K HN 0.723 nan 8.250 nan 0.000 0.480 246 I N 3.746 124.314 120.570 -0.004 0.000 2.517 246 I HA -0.013 4.157 4.170 0.000 0.000 0.285 246 I C 1.806 177.921 176.117 -0.004 0.000 1.106 246 I CA -0.220 61.077 61.300 -0.004 0.000 1.402 246 I CB 1.231 39.229 38.000 -0.003 0.000 1.399 246 I HN 0.655 nan 8.210 nan 0.000 0.535 247 V N 2.261 122.173 119.914 -0.004 0.000 2.521 247 V HA 0.222 4.342 4.120 0.000 0.000 0.239 247 V C 0.812 176.904 176.094 -0.003 0.000 1.053 247 V CA 0.975 63.273 62.300 -0.003 0.000 1.073 247 V CB -0.568 31.253 31.823 -0.004 0.000 0.746 247 V HN 0.728 nan 8.190 nan 0.000 0.476 248 E N -0.639 119.560 120.200 -0.003 0.000 2.277 248 E HA 0.828 5.178 4.350 0.000 0.000 0.266 248 E C -0.518 176.081 176.600 -0.001 0.000 0.901 248 E CA -0.259 56.140 56.400 -0.002 0.000 0.782 248 E CB 1.836 31.535 29.700 -0.002 0.000 1.228 248 E HN 1.626 nan 8.360 nan 0.000 0.424 249 V N 0.845 120.758 119.914 -0.001 0.000 2.383 249 V HA 0.722 4.842 4.120 0.000 0.000 0.261 249 V C 0.802 176.897 176.094 0.001 0.000 0.987 249 V CA -0.044 62.256 62.300 0.000 0.000 0.853 249 V CB 0.100 31.923 31.823 -0.000 0.000 1.095 249 V HN 1.373 nan 8.190 nan 0.000 0.461 255 A N 0.361 123.183 122.820 0.003 0.000 2.067 255 A HA 0.500 4.821 4.320 0.000 0.000 0.217 255 A C 2.204 179.788 177.584 0.002 0.000 1.156 255 A CA 2.019 54.058 52.037 0.002 0.000 0.683 255 A CB -0.718 18.283 19.000 0.002 0.000 0.808 255 A HN 1.568 nan 8.150 nan 0.000 0.455 256 A N 0.589 123.410 122.820 0.002 0.000 1.841 256 A HA -0.190 4.130 4.320 0.000 0.000 0.214 256 A C 1.886 179.470 177.584 0.001 0.000 1.195 256 A CA 1.685 53.723 52.037 0.001 0.000 0.611 256 A CB -0.854 18.147 19.000 0.002 0.000 0.835 256 A HN 0.614 nan 8.150 nan 0.000 0.443 257 N N -0.505 118.196 118.700 0.002 0.000 2.258 257 N HA -0.124 4.616 4.740 0.000 0.000 0.187 257 N C 1.490 177.001 175.510 0.001 0.000 1.012 257 N CA 1.138 54.188 53.050 0.001 0.000 0.870 257 N CB -0.134 38.353 38.487 0.002 0.000 0.977 257 N HN 0.483 nan 8.380 nan 0.000 0.434 258 A N -0.902 121.918 122.820 0.001 0.000 2.115 258 A HA 0.387 4.707 4.320 0.000 0.000 0.211 258 A C 1.463 179.048 177.584 0.001 0.000 1.169 258 A CA 0.807 52.845 52.037 0.001 0.000 0.787 258 A CB 0.004 nan 19.000 nan 0.000 0.858 258 A HN 0.330 nan 8.150 nan 0.000 0.474 259 G N -2.089 106.711 108.800 0.001 0.000 2.131 259 G HA2 0.154 4.114 3.960 0.000 0.000 0.201 259 G HA3 0.154 4.114 3.960 0.000 0.000 0.201 259 G C 0.353 175.253 174.900 0.000 0.000 1.000 259 G CA 0.144 45.244 45.100 0.001 0.000 0.680 259 G HN 1.522 nan 8.290 nan 0.000 0.514 260 V N 1.067 120.981 119.914 0.000 0.000 2.529 260 V HA 0.614 4.734 4.120 0.000 0.000 0.292 260 V C -0.684 175.410 176.094 -0.000 0.000 1.028 260 V CA -0.701 61.599 62.300 0.000 0.000 1.074 260 V CB 0.245 nan 31.823 nan 0.000 0.958 260 V HN 0.229 nan 8.190 nan 0.000 0.481 261 P HA 0.514 nan 4.420 nan 0.000 0.290 261 P C -0.300 176.999 177.300 -0.001 0.000 1.276 261 P CA -0.308 62.792 63.100 -0.000 0.000 0.808 261 P CB 0.811 32.511 31.700 -0.001 0.000 0.966 262 K N 1.034 121.433 120.400 -0.001 0.000 2.484 262 K HA 0.401 4.721 4.320 0.000 0.000 0.280 262 K C 1.204 177.803 176.600 -0.001 0.000 1.013 262 K CA 0.314 56.601 56.287 -0.001 0.000 1.029 262 K CB -1.097 31.403 32.500 -0.001 0.000 0.902 262 K HN 0.931 nan 8.250 nan 0.000 0.481 263 G N -0.397 108.402 108.800 -0.002 0.000 2.296 263 G HA2 -0.069 3.891 3.960 0.000 0.000 0.188 263 G HA3 -0.069 3.891 3.960 0.000 0.000 0.188 263 G C 0.298 175.197 174.900 -0.002 0.000 1.000 263 G CA 0.334 45.433 45.100 -0.002 0.000 0.672 263 G HN 2.001 nan 8.290 nan 0.000 0.483 264 V N -0.731 119.182 119.914 -0.002 0.000 2.498 264 V HA 0.874 4.994 4.120 0.000 0.000 0.279 264 V C 0.809 176.901 176.094 -0.003 0.000 1.048 264 V CA -0.526 61.772 62.300 -0.002 0.000 0.967 264 V CB 1.172 32.994 31.823 -0.002 0.000 0.988 264 V HN 1.502 nan 8.190 nan 0.000 0.473 265 V N 5.814 125.726 119.914 -0.003 0.000 2.322 265 V HA 0.548 4.668 4.120 0.000 0.000 0.258 265 V C 0.537 176.629 176.094 -0.003 0.000 1.074 265 V CA -0.455 61.843 62.300 -0.003 0.000 0.909 265 V CB 0.758 32.579 31.823 -0.004 0.000 1.090 265 V HN 0.874 nan 8.190 nan 0.000 0.486 266 V N 4.755 124.667 119.914 -0.004 0.000 2.617 266 V HA 0.415 4.535 4.120 0.000 0.000 0.304 266 V C 1.466 177.558 176.094 -0.004 0.000 1.040 266 V CA 1.330 63.628 62.300 -0.003 0.000 1.149 266 V CB 0.175 31.995 31.823 -0.004 0.000 0.914 266 V HN 1.061 nan 8.190 nan 0.000 0.487 267 T N 2.163 116.715 114.554 -0.003 0.000 2.999 267 T HA 0.550 4.900 4.350 0.000 0.000 0.247 267 T C 0.793 175.492 174.700 -0.002 0.000 1.012 267 T CA 1.009 63.107 62.100 -0.003 0.000 1.048 267 T CB 0.155 69.022 68.868 -0.002 0.000 1.020 267 T HN 0.891 nan 8.240 nan 0.000 0.478 268 K N 0.951 121.350 120.400 -0.002 0.000 2.501 268 K HA 0.768 5.088 4.320 0.000 0.000 0.252 268 K C -0.874 175.726 176.600 -0.001 0.000 0.934 268 K CA -0.368 55.919 56.287 -0.001 0.000 0.797 268 K CB 1.219 33.719 32.500 -0.000 0.000 1.270 268 K HN 0.810 nan 8.250 nan 0.000 0.431 269 V N -0.850 119.064 119.914 -0.001 0.000 2.350 269 V HA 0.518 4.638 4.120 0.000 0.000 0.285 269 V C -0.664 175.431 176.094 0.001 0.000 1.014 269 V CA -0.757 61.543 62.300 0.000 0.000 0.831 269 V CB 0.207 32.029 31.823 -0.000 0.000 1.000 269 V HN 0.921 nan 8.190 nan 0.000 0.433 270 D N 3.580 123.981 120.400 0.002 0.000 2.802 270 D HA -0.070 4.570 4.640 0.000 0.000 0.229 270 D C 0.936 177.238 176.300 0.003 0.000 1.203 270 D CA 2.342 56.343 54.000 0.002 0.000 0.712 270 D CB -1.174 39.627 40.800 0.003 0.000 0.973 270 D HN 1.715 nan 8.370 nan 0.000 0.407 271 D N -3.228 117.173 120.400 0.002 0.000 3.039 271 D HA -0.189 4.451 4.640 0.000 0.000 0.222 271 D C 0.565 176.867 176.300 0.003 0.000 1.179 271 D CA 1.963 55.964 54.000 0.002 0.000 0.880 271 D CB -2.098 38.704 40.800 0.003 0.000 1.115 271 D HN 0.975 nan 8.370 nan 0.000 0.416 272 R N 0.070 120.571 120.500 0.002 0.000 2.255 272 R HA 0.709 5.049 4.340 0.000 0.000 0.326 272 R C -2.690 173.611 176.300 0.001 0.000 0.986 272 R CA -1.193 54.908 56.100 0.002 0.000 0.847 272 R CB 0.165 30.466 30.300 0.002 0.000 1.111 272 R HN 0.411 nan 8.270 nan 0.000 0.452 273 P HA 0.222 nan 4.420 nan 0.000 0.271 273 P C -0.571 176.728 177.300 -0.002 0.000 1.220 273 P CA -0.119 62.981 63.100 -0.000 0.000 0.768 273 P CB 0.604 32.304 31.700 0.001 0.000 0.848 274 I N 1.789 122.357 120.570 -0.004 0.000 2.412 274 I HA 0.149 4.319 4.170 0.000 0.000 0.279 274 I C 1.760 177.872 176.117 -0.007 0.000 1.063 274 I CA -0.161 61.135 61.300 -0.006 0.000 1.193 274 I CB 0.388 38.384 38.000 -0.007 0.000 1.370 274 I HN 0.350 nan 8.210 nan 0.000 0.479 275 N N 4.469 123.164 118.700 -0.008 0.000 2.381 275 N HA -0.075 4.665 4.740 0.000 0.000 0.182 275 N C 0.777 176.281 175.510 -0.010 0.000 1.025 275 N CA 1.383 54.428 53.050 -0.008 0.000 0.888 275 N CB 0.066 38.548 38.487 -0.008 0.000 0.965 275 N HN 0.710 nan 8.380 nan 0.000 0.438 276 S N -4.305 111.387 115.700 -0.013 0.000 2.757 276 S HA 0.698 5.168 4.470 0.000 0.000 0.285 276 S C 1.080 175.670 174.600 -0.017 0.000 1.196 276 S CA 0.163 58.353 58.200 -0.016 0.000 0.856 276 S CB 0.806 63.995 63.200 -0.019 0.000 1.212 276 S HN 0.710 nan 8.310 nan 0.000 0.516 277 A N 1.008 123.817 122.820 -0.019 0.000 1.855 277 A HA 0.009 4.329 4.320 0.000 0.000 0.215 277 A C 1.607 179.176 177.584 -0.025 0.000 1.191 277 A CA 1.945 53.970 52.037 -0.020 0.000 0.613 277 A CB -1.475 17.513 19.000 -0.019 0.000 0.829 277 A HN 0.815 nan 8.150 nan 0.000 0.442 278 D N 0.460 120.842 120.400 -0.031 0.000 2.172 278 D HA -0.170 4.470 4.640 0.000 0.000 0.196 278 D C 2.134 178.410 176.300 -0.040 0.000 0.999 278 D CA 1.635 55.610 54.000 -0.041 0.000 0.856 278 D CB -0.522 40.247 40.800 -0.051 0.000 0.934 278 D HN 0.449 nan 8.370 nan 0.000 0.453 279 A N 0.854 123.654 122.820 -0.034 0.000 1.908 279 A HA -0.147 4.173 4.320 0.000 0.000 0.218 279 A C 2.279 179.849 177.584 -0.023 0.000 1.181 279 A CA 0.934 52.954 52.037 -0.029 0.000 0.627 279 A CB -0.739 18.248 19.000 -0.022 0.000 0.818 279 A HN 0.278 nan 8.150 nan 0.000 0.445 280 L N -0.300 120.912 121.223 -0.020 0.000 2.072 280 L HA -0.109 4.231 4.340 0.000 0.000 0.205 280 L C 2.465 179.326 176.870 -0.016 0.000 1.079 280 L CA 1.277 56.108 54.840 -0.015 0.000 0.752 280 L CB -0.285 41.767 42.059 -0.012 0.000 0.906 280 L HN 0.286 nan 8.230 nan 0.000 0.436 281 V N 0.374 120.275 119.914 -0.022 0.000 2.261 281 V HA -0.306 3.814 4.120 0.000 0.000 0.246 281 V C 2.847 178.924 176.094 -0.028 0.000 1.047 281 V CA 1.800 64.085 62.300 -0.026 0.000 1.015 281 V CB -1.111 30.692 31.823 -0.034 0.000 0.642 281 V HN 0.563 nan 8.190 nan 0.000 0.446 282 A N -0.091 122.709 122.820 -0.034 0.000 1.948 282 A HA -0.182 4.138 4.320 0.000 0.000 0.220 282 A C 2.358 179.930 177.584 -0.020 0.000 1.177 282 A CA 2.459 54.475 52.037 -0.035 0.000 0.636 282 A CB -0.740 18.233 19.000 -0.045 0.000 0.815 282 A HN 0.616 nan 8.150 nan 0.000 0.449 283 A N -1.000 121.811 122.820 -0.015 0.000 1.930 283 A HA 0.176 4.496 4.320 0.000 0.000 0.215 283 A C 2.203 179.786 177.584 -0.001 0.000 1.176 283 A CA 1.377 53.410 52.037 -0.006 0.000 0.632 283 A CB -0.657 18.339 19.000 -0.006 0.000 0.819 283 A HN 0.331 nan 8.150 nan 0.000 0.445 284 V N -0.093 119.820 119.914 -0.002 0.000 2.270 284 V HA -0.204 3.916 4.120 0.000 0.000 0.245 284 V C 2.625 178.727 176.094 0.013 0.000 1.043 284 V CA 2.203 64.507 62.300 0.005 0.000 1.014 284 V CB -0.755 31.071 31.823 0.004 0.000 0.645 284 V HN 0.435 nan 8.190 nan 0.000 0.447 285 R N 0.693 121.197 120.500 0.005 0.000 2.159 285 R HA -0.122 4.218 4.340 0.000 0.000 0.237 285 R C 2.541 178.854 176.300 0.022 0.000 1.131 285 R CA 1.413 57.520 56.100 0.012 0.000 0.982 285 R CB -0.997 29.290 30.300 -0.021 0.000 0.868 285 R HN 0.587 nan 8.270 nan 0.000 0.453 286 S N -0.507 115.200 115.700 0.011 0.000 2.537 286 S HA -0.037 4.433 4.470 0.000 0.000 0.240 286 S C 0.232 174.843 174.600 0.019 0.000 0.981 286 S CA 0.565 58.773 58.200 0.014 0.000 0.948 286 S CB 0.046 63.250 63.200 0.007 0.000 0.759 286 S HN -0.011 nan 8.310 nan 0.000 0.531 287 K N 1.174 121.587 120.400 0.022 0.000 2.166 287 K HA 0.739 5.060 4.320 0.000 0.000 0.245 287 K C -0.400 176.215 176.600 0.024 0.000 0.967 287 K CA -0.238 56.061 56.287 0.020 0.000 0.863 287 K CB 1.496 34.005 32.500 0.016 0.000 1.107 287 K HN 0.159 nan 8.250 nan 0.000 0.436 288 A N 3.097 125.927 122.820 0.016 0.000 2.401 288 A HA 0.372 4.692 4.320 0.000 0.000 0.259 288 A C -2.154 175.436 177.584 0.009 0.000 1.103 288 A CA -1.219 50.824 52.037 0.011 0.000 0.789 288 A CB -0.453 18.550 19.000 0.006 0.000 1.035 288 A HN 0.475 nan 8.150 nan 0.000 0.491 289 P HA 0.263 nan 4.420 nan 0.000 0.271 289 P C 0.777 178.076 177.300 -0.002 0.000 1.216 289 P CA 1.335 64.436 63.100 0.002 0.000 0.771 289 P CB 0.960 32.655 31.700 -0.008 0.000 0.864 290 G N 0.951 109.751 108.800 0.000 0.000 2.176 290 G HA2 -0.023 3.937 3.960 0.000 0.000 0.232 290 G HA3 -0.023 3.937 3.960 0.000 0.000 0.232 290 G C 0.158 175.059 174.900 0.001 0.000 0.986 290 G CA 0.034 45.134 45.100 -0.001 0.000 0.643 290 G HN 0.890 nan 8.290 nan 0.000 0.522 291 A N -0.267 122.555 122.820 0.003 0.000 2.337 291 A HA 0.899 5.219 4.320 0.000 0.000 0.331 291 A C 0.383 177.969 177.584 0.004 0.000 1.137 291 A CA 0.477 52.516 52.037 0.004 0.000 0.807 291 A CB 1.161 20.164 19.000 0.005 0.000 1.250 291 A HN 0.639 nan 8.150 nan 0.000 0.468 292 T N 0.137 114.693 114.554 0.004 0.000 2.899 292 T HA 0.627 4.977 4.350 0.000 0.000 0.284 292 T C 0.045 174.747 174.700 0.004 0.000 1.004 292 T CA 0.552 62.654 62.100 0.003 0.000 1.043 292 T CB 1.183 70.053 68.868 0.003 0.000 1.013 292 T HN 1.650 nan 8.240 nan 0.000 0.518 293 V N -0.282 119.634 119.914 0.003 0.000 3.048 293 V HA 0.837 4.957 4.120 0.000 0.000 0.303 293 V C -0.822 175.273 176.094 0.002 0.000 1.214 293 V CA -1.563 60.739 62.300 0.003 0.000 0.984 293 V CB 1.808 nan 31.823 nan 0.000 1.054 293 V HN 1.112 nan 8.190 nan 0.000 0.430 294 A N 3.753 126.574 122.820 0.002 0.000 2.258 294 A HA 0.891 5.211 4.320 0.000 0.000 0.316 294 A C -0.753 176.832 177.584 0.001 0.000 1.279 294 A CA -0.359 51.679 52.037 0.002 0.000 0.876 294 A CB 0.498 19.499 19.000 0.002 0.000 1.170 294 A HN 1.104 nan 8.150 nan 0.000 0.520 295 L N 1.393 122.616 121.223 0.001 0.000 2.313 295 L HA 0.663 5.003 4.340 0.000 0.000 0.268 295 L C 0.692 177.562 176.870 -0.000 0.000 1.010 295 L CA -0.178 54.662 54.840 0.000 0.000 0.814 295 L CB 2.395 44.454 42.059 0.000 0.000 1.304 295 L HN 0.721 nan 8.230 nan 0.000 0.441 308 Q N 0.586 120.387 119.800 0.001 0.000 2.377 308 Q HA 0.907 5.247 4.340 0.000 0.000 0.271 308 Q C -0.960 175.041 176.000 0.002 0.000 1.077 308 Q CA -0.719 55.085 55.803 0.001 0.000 0.820 308 Q CB 3.165 31.904 28.738 0.001 0.000 1.347 308 Q HN 1.606 nan 8.270 nan 0.000 0.444 309 V N -0.624 119.291 119.914 0.002 0.000 2.876 309 V HA 0.661 4.781 4.120 0.000 0.000 0.312 309 V C -0.733 175.363 176.094 0.003 0.000 1.085 309 V CA -0.410 61.892 62.300 0.002 0.000 0.945 309 V CB 2.092 33.917 31.823 0.002 0.000 1.017 309 V HN 0.903 nan 8.190 nan 0.000 0.428 310 T N 6.442 120.997 114.554 0.003 0.000 2.780 310 T HA 0.549 4.899 4.350 0.000 0.000 0.294 310 T C 0.040 174.742 174.700 0.004 0.000 0.949 310 T CA -0.086 62.016 62.100 0.003 0.000 1.074 310 T CB 0.532 69.401 68.868 0.002 0.000 0.910 310 T HN 0.640 nan 8.240 nan 0.000 0.501 311 L N 2.488 123.714 121.223 0.005 0.000 2.418 311 L HA 0.576 4.916 4.340 0.000 0.000 0.265 311 L C 1.249 178.123 176.870 0.007 0.000 1.143 311 L CA -0.533 54.311 54.840 0.007 0.000 0.809 311 L CB 0.570 42.635 42.059 0.010 0.000 1.124 311 L HN 0.711 nan 8.230 nan 0.000 0.456 312 G N 1.049 109.854 108.800 0.009 0.000 2.613 312 G HA2 0.380 4.340 3.960 0.000 0.000 0.303 312 G HA3 0.380 4.340 3.960 0.000 0.000 0.303 312 G C -1.054 173.852 174.900 0.011 0.000 1.312 312 G CA -0.599 44.505 45.100 0.008 0.000 1.036 312 G HN 0.489 nan 8.290 nan 0.000 0.513 313 K N -0.278 120.126 120.400 0.006 0.000 2.143 313 K HA 0.574 4.894 4.320 0.000 0.000 0.272 313 K C 0.402 177.012 176.600 0.018 0.000 1.001 313 K CA -0.412 55.877 56.287 0.004 0.000 0.915 313 K CB 1.378 33.871 32.500 -0.012 0.000 1.047 313 K HN 0.571 nan 8.250 nan 0.000 0.458 314 A N 2.357 125.199 122.820 0.038 0.000 2.313 314 A HA 0.436 4.756 4.320 0.000 0.000 0.261 314 A C 0.226 177.837 177.584 0.045 0.000 1.090 314 A CA -0.053 52.020 52.037 0.059 0.000 0.807 314 A CB 0.369 19.442 19.000 0.121 0.000 1.055 314 A HN 0.859 nan 8.150 nan 0.000 0.492 315 E N 0.000 120.226 120.200 0.043 0.000 2.725 315 E HA 0.000 4.350 4.350 0.000 0.000 0.291 315 E CA 0.000 56.419 56.400 0.032 0.000 0.976 315 E CB 0.000 29.713 29.700 0.021 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440