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 1v8e_1_A DATA FIRST_RESID 8 DATA SEQUENCE PLRLGHRGAP LKAKENTLES FRLALEAGLD GVELDVWPTR DGVFAVRHDP DATA SEQUENCE DTPLGPVFQV DYADLKAQEP DLPRLEEVLA LKEAFPQAVF NVELKSFPGL DATA SEQUENCE GEEAARRLAA LLRGREGVWV SSFDPLALLA LRKAAPGLPL GFLMAEDHSA DATA SEQUENCE LLPCLGVEAV HPHHALVTEE AVAGWRKRGL FVVAWTVNEE GEARRLLALG DATA SEQUENCE LDGLIGDRPE VLLPLGG 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.310 177.300 0.016 0.000 1.155 8 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 8 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 9 L N 1.309 122.567 121.223 0.058 0.000 2.455 9 L HA 0.278 4.618 4.340 0.000 0.000 0.272 9 L C 0.785 177.692 176.870 0.063 0.000 1.174 9 L CA -0.059 54.832 54.840 0.084 0.000 0.869 9 L CB 0.092 42.245 42.059 0.156 0.000 1.130 9 L HN 0.215 nan 8.230 nan 0.000 0.474 10 R N 5.106 125.632 120.500 0.044 0.000 2.239 10 R HA 0.552 4.892 4.340 0.000 0.000 0.332 10 R C -1.153 175.167 176.300 0.032 0.000 0.988 10 R CA -0.387 55.730 56.100 0.028 0.000 0.859 10 R CB 0.801 31.108 30.300 0.011 0.000 1.148 10 R HN 0.481 nan 8.270 nan 0.000 0.482 11 L N 1.566 122.818 121.223 0.049 0.000 2.341 11 L HA 0.518 4.858 4.340 0.000 0.000 0.278 11 L C 0.779 177.678 176.870 0.048 0.000 1.005 11 L CA -1.012 53.857 54.840 0.048 0.000 0.818 11 L CB 2.082 44.196 42.059 0.091 0.000 1.259 11 L HN 0.641 nan 8.230 nan 0.000 0.418 12 G N 0.226 109.046 108.800 0.034 0.000 2.351 12 G HA2 0.077 4.037 3.960 0.000 0.000 0.287 12 G HA3 0.077 4.037 3.960 0.000 0.000 0.287 12 G C -0.311 174.663 174.900 0.124 0.000 1.159 12 G CA -0.189 44.946 45.100 0.059 0.000 0.929 12 G HN 0.746 nan 8.290 nan 0.000 0.435 13 H N 3.030 122.110 119.070 0.016 0.000 3.082 13 H HA 0.058 4.614 4.556 0.000 0.000 0.275 13 H C 0.733 176.069 175.328 0.012 0.000 1.032 13 H CA -0.224 55.836 56.048 0.020 0.000 1.477 13 H CB 0.041 29.813 29.762 0.016 0.000 1.520 13 H HN 0.763 nan 8.280 nan 0.000 0.521 14 R N 2.902 123.361 120.500 -0.070 0.000 3.758 14 R HA -0.269 4.071 4.340 0.000 0.000 0.299 14 R C 0.932 177.035 176.300 -0.328 0.000 1.182 14 R CA 0.489 56.511 56.100 -0.130 0.000 0.809 14 R CB -1.845 28.222 30.300 -0.388 0.000 1.249 14 R HN 1.125 nan 8.270 nan 0.000 0.497 15 G N -0.741 108.018 108.800 -0.069 0.000 2.669 15 G HA2 -0.104 3.856 3.960 0.000 0.000 0.250 15 G HA3 -0.104 3.856 3.960 0.000 0.000 0.250 15 G C -0.364 174.473 174.900 -0.104 0.000 1.247 15 G CA 0.030 45.040 45.100 -0.150 0.000 0.958 15 G HN 1.003 nan 8.290 nan 0.000 0.559 16 A N 1.375 124.105 122.820 -0.150 0.000 2.978 16 A HA 0.773 5.093 4.320 0.000 0.000 0.341 16 A C -0.702 176.817 177.584 -0.109 0.000 1.105 16 A CA 0.104 52.087 52.037 -0.089 0.000 0.819 16 A CB 1.070 20.030 19.000 -0.067 0.000 1.080 16 A HN 0.560 nan 8.150 nan 0.000 0.476 17 P HA -0.182 nan 4.420 nan 0.000 0.221 17 P C 0.916 178.174 177.300 -0.069 0.000 1.141 17 P CA 1.080 64.113 63.100 -0.112 0.000 0.794 17 P CB 0.227 31.861 31.700 -0.110 0.000 0.764 18 L N -1.729 119.466 121.223 -0.047 0.000 2.585 18 L HA 0.168 4.508 4.340 0.000 0.000 0.226 18 L C 2.278 179.129 176.870 -0.031 0.000 1.113 18 L CA 0.444 55.266 54.840 -0.031 0.000 0.876 18 L CB -0.244 41.805 42.059 -0.017 0.000 1.072 18 L HN -0.087 nan 8.230 nan 0.000 0.468 19 K N 0.240 120.615 120.400 -0.041 0.000 2.335 19 K HA 0.357 4.677 4.320 0.000 0.000 0.195 19 K C 0.507 177.083 176.600 -0.041 0.000 1.058 19 K CA 0.360 56.626 56.287 -0.035 0.000 0.988 19 K CB 0.815 33.295 32.500 -0.033 0.000 0.880 19 K HN 0.174 nan 8.250 nan 0.000 0.513 20 A N 1.073 123.855 122.820 -0.063 0.000 2.609 20 A HA 0.369 4.689 4.320 0.000 0.000 0.291 20 A C -1.489 176.040 177.584 -0.092 0.000 1.096 20 A CA -0.797 51.199 52.037 -0.067 0.000 0.684 20 A CB 1.060 20.016 19.000 -0.072 0.000 1.282 20 A HN 0.044 nan 8.150 nan 0.000 0.412 21 K N 1.293 121.646 120.400 -0.079 0.000 2.511 21 K HA 0.071 4.391 4.320 0.000 0.000 0.280 21 K C 0.591 177.105 176.600 -0.143 0.000 1.008 21 K CA 0.514 56.751 56.287 -0.084 0.000 1.050 21 K CB 0.230 32.699 32.500 -0.052 0.000 0.889 21 K HN 0.786 nan 8.250 nan 0.000 0.484 22 E N 4.302 124.415 120.200 -0.146 0.000 2.467 22 E HA -0.193 4.157 4.350 0.000 0.000 0.264 22 E C -0.444 176.025 176.600 -0.219 0.000 1.020 22 E CA -0.236 56.035 56.400 -0.215 0.000 0.945 22 E CB 0.244 29.838 29.700 -0.177 0.000 0.942 22 E HN 0.653 nan 8.360 nan 0.000 0.449 23 N N 0.610 119.084 118.700 -0.377 0.000 2.725 23 N HA -0.163 4.577 4.740 0.000 0.000 0.249 23 N C -0.890 174.554 175.510 -0.109 0.000 1.103 23 N CA 1.655 54.573 53.050 -0.220 0.000 0.707 23 N CB -1.674 36.871 38.487 0.096 0.000 1.043 23 N HN 0.837 nan 8.380 nan 0.000 0.553 24 T N -3.395 110.964 114.554 -0.324 0.000 2.932 24 T HA 0.624 4.974 4.350 0.000 0.000 0.289 24 T C 1.732 176.422 174.700 -0.017 0.000 1.039 24 T CA -0.964 61.099 62.100 -0.060 0.000 1.024 24 T CB 1.698 70.534 68.868 -0.055 0.000 1.090 24 T HN -0.002 nan 8.240 nan 0.000 0.496 25 L N 0.437 121.773 121.223 0.188 0.000 2.081 25 L HA -0.111 4.229 4.340 0.000 0.000 0.212 25 L C 2.953 179.917 176.870 0.157 0.000 1.080 25 L CA 1.987 56.990 54.840 0.272 0.000 0.754 25 L CB -0.540 41.638 42.059 0.199 0.000 0.893 25 L HN 0.919 nan 8.230 nan 0.000 0.433 26 E N -0.356 119.879 120.200 0.058 0.000 2.077 26 E HA -0.256 4.094 4.350 0.000 0.000 0.193 26 E C 2.331 178.912 176.600 -0.032 0.000 0.989 26 E CA 1.465 57.881 56.400 0.026 0.000 0.800 26 E CB 0.008 29.712 29.700 0.007 0.000 0.746 26 E HN 0.315 nan 8.360 nan 0.000 0.452 27 S N -0.779 114.831 115.700 -0.151 0.000 2.356 27 S HA -0.143 4.327 4.470 0.000 0.000 0.223 27 S C 1.636 176.096 174.600 -0.234 0.000 1.032 27 S CA 1.277 59.321 58.200 -0.260 0.000 1.005 27 S CB -0.402 62.524 63.200 -0.457 0.000 0.867 27 S HN 0.350 nan 8.310 nan 0.000 0.449 28 F N 1.867 121.811 119.950 -0.011 0.000 2.134 28 F HA 0.090 4.617 4.527 0.000 0.000 0.299 28 F C 2.565 178.317 175.800 -0.079 0.000 1.097 28 F CA 1.345 59.326 58.000 -0.031 0.000 1.264 28 F CB -0.816 38.204 39.000 0.032 0.000 1.001 28 F HN 0.210 nan 8.300 nan 0.000 0.479 29 R N 0.830 121.417 120.500 0.144 0.000 2.081 29 R HA -0.145 4.195 4.340 0.000 0.000 0.235 29 R C 2.091 178.384 176.300 -0.013 0.000 1.131 29 R CA 1.430 57.573 56.100 0.072 0.000 0.960 29 R CB -0.561 29.838 30.300 0.166 0.000 0.856 29 R HN 0.316 nan 8.270 nan 0.000 0.436 30 L N 0.426 121.648 121.223 -0.001 0.000 2.083 30 L HA -0.099 4.241 4.340 0.000 0.000 0.209 30 L C 2.763 179.602 176.870 -0.052 0.000 1.083 30 L CA 1.199 56.031 54.840 -0.014 0.000 0.752 30 L CB -0.556 41.492 42.059 -0.019 0.000 0.899 30 L HN 0.360 nan 8.230 nan 0.000 0.433 31 A N 0.161 122.938 122.820 -0.072 0.000 1.902 31 A HA -0.150 4.170 4.320 0.000 0.000 0.217 31 A C 2.228 179.724 177.584 -0.148 0.000 1.181 31 A CA 1.390 53.379 52.037 -0.081 0.000 0.623 31 A CB -0.586 18.384 19.000 -0.050 0.000 0.818 31 A HN 0.369 nan 8.150 nan 0.000 0.443 32 L N -1.062 119.985 121.223 -0.293 0.000 2.109 32 L HA -0.119 4.221 4.340 0.000 0.000 0.207 32 L C 2.445 179.102 176.870 -0.355 0.000 1.086 32 L CA 1.226 55.735 54.840 -0.552 0.000 0.760 32 L CB -0.537 40.726 42.059 -1.326 0.000 0.910 32 L HN 0.441 nan 8.230 nan 0.000 0.437 33 E N 0.374 120.475 120.200 -0.164 0.000 2.204 33 E HA -0.154 4.196 4.350 0.000 0.000 0.194 33 E C 2.168 178.802 176.600 0.056 0.000 0.989 33 E CA 0.891 57.353 56.400 0.104 0.000 0.824 33 E CB -0.046 29.741 29.700 0.144 0.000 0.756 33 E HN 0.465 nan 8.360 nan 0.000 0.477 34 A N 0.162 122.980 122.820 -0.004 0.000 2.168 34 A HA 0.111 4.431 4.320 0.000 0.000 0.215 34 A C 1.784 179.372 177.584 0.006 0.000 1.152 34 A CA 1.099 53.137 52.037 0.002 0.000 0.716 34 A CB -0.236 18.755 19.000 -0.015 0.000 0.794 34 A HN 0.357 nan 8.150 nan 0.000 0.465 35 G N -1.832 106.968 108.800 -0.000 0.000 2.148 35 G HA2 -0.156 3.804 3.960 0.000 0.000 0.203 35 G HA3 -0.156 3.804 3.960 0.000 0.000 0.203 35 G C 0.078 174.972 174.900 -0.010 0.000 0.993 35 G CA 0.020 45.128 45.100 0.013 0.000 0.661 35 G HN 0.365 nan 8.290 nan 0.000 0.518 36 L N 0.593 121.791 121.223 -0.043 0.000 2.464 36 L HA 0.269 4.609 4.340 0.000 0.000 0.264 36 L C 1.297 178.133 176.870 -0.055 0.000 1.199 36 L CA -0.334 54.479 54.840 -0.044 0.000 0.818 36 L CB 0.329 42.354 42.059 -0.056 0.000 1.102 36 L HN 0.005 nan 8.230 nan 0.000 0.473 37 D N 0.774 121.154 120.400 -0.033 0.000 2.317 37 D HA 0.100 4.740 4.640 0.000 0.000 0.211 37 D C 0.717 176.969 176.300 -0.080 0.000 0.966 37 D CA 0.774 54.758 54.000 -0.027 0.000 0.876 37 D CB 0.670 41.477 40.800 0.012 0.000 0.927 37 D HN 0.727 nan 8.370 nan 0.000 0.519 38 G N -0.555 108.172 108.800 -0.121 0.000 2.341 38 G HA2 0.420 4.380 3.960 0.000 0.000 0.299 38 G HA3 0.420 4.380 3.960 0.000 0.000 0.299 38 G C -1.614 173.163 174.900 -0.206 0.000 1.274 38 G CA -0.150 44.798 45.100 -0.253 0.000 0.853 38 G HN 0.132 nan 8.290 nan 0.000 0.493 39 V N -3.129 116.620 119.914 -0.275 0.000 3.114 39 V HA 0.894 5.014 4.120 0.000 0.000 0.308 39 V C -0.902 175.134 176.094 -0.098 0.000 1.168 39 V CA -0.964 61.279 62.300 -0.095 0.000 1.015 39 V CB 2.047 33.891 31.823 0.034 0.000 1.050 39 V HN 0.980 nan 8.190 nan 0.000 0.433 40 E N 2.856 123.065 120.200 0.015 0.000 2.191 40 E HA 0.714 5.064 4.350 0.000 0.000 0.274 40 E C -1.520 175.132 176.600 0.086 0.000 0.948 40 E CA -0.646 55.733 56.400 -0.034 0.000 0.802 40 E CB 1.846 31.561 29.700 0.026 0.000 1.137 40 E HN 0.935 nan 8.360 nan 0.000 0.397 41 L N 0.973 122.188 121.223 -0.013 0.000 2.455 41 L HA 0.639 4.979 4.340 0.000 0.000 0.264 41 L C -0.785 176.089 176.870 0.006 0.000 0.968 41 L CA -1.075 53.809 54.840 0.073 0.000 0.827 41 L CB 2.211 44.191 42.059 -0.132 0.000 1.317 41 L HN 0.126 nan 8.230 nan 0.000 0.407 42 D N 3.061 123.511 120.400 0.084 0.000 2.225 42 D HA 0.520 5.160 4.640 0.000 0.000 0.248 42 D C -0.227 176.100 176.300 0.045 0.000 1.096 42 D CA -0.069 53.951 54.000 0.034 0.000 0.863 42 D CB 2.795 43.683 40.800 0.146 0.000 1.156 42 D HN 0.572 nan 8.370 nan 0.000 0.450 43 V N -1.031 118.838 119.914 -0.074 0.000 2.876 43 V HA 0.759 4.879 4.120 0.000 0.000 0.312 43 V C -1.561 174.504 176.094 -0.050 0.000 1.085 43 V CA -0.945 61.387 62.300 0.053 0.000 0.945 43 V CB 1.971 33.854 31.823 0.100 0.000 1.017 43 V HN 0.465 nan 8.190 nan 0.000 0.428 44 W N 2.981 124.379 121.300 0.163 0.000 2.915 44 W HA 0.730 5.390 4.660 -0.000 0.000 0.337 44 W C -2.637 173.978 176.519 0.160 0.000 1.102 44 W CA -1.914 55.505 57.345 0.125 0.000 1.224 44 W CB 2.443 31.943 29.460 0.067 0.000 1.416 44 W HN 0.449 nan 8.180 nan 0.000 0.503 45 P HA 0.152 nan 4.420 nan 0.000 0.280 45 P C 0.021 177.422 177.300 0.168 0.000 1.244 45 P CA -0.016 63.055 63.100 -0.048 0.000 0.784 45 P CB 1.426 33.058 31.700 -0.113 0.000 0.913 46 T N -0.270 114.299 114.554 0.025 0.000 2.824 46 T HA 0.253 4.603 4.350 0.000 0.000 0.277 46 T C 1.425 176.157 174.700 0.052 0.000 0.975 46 T CA -0.663 61.492 62.100 0.092 0.000 0.966 46 T CB 0.975 69.907 68.868 0.107 0.000 1.054 46 T HN 0.357 nan 8.240 nan 0.000 0.533 47 R N 0.533 121.052 120.500 0.031 0.000 2.105 47 R HA -0.131 4.209 4.340 0.000 0.000 0.239 47 R C 1.141 177.445 176.300 0.007 0.000 1.135 47 R CA 1.987 58.094 56.100 0.011 0.000 0.967 47 R CB -0.439 29.839 30.300 -0.037 0.000 0.861 47 R HN 0.869 nan 8.270 nan 0.000 0.442 48 D N -1.530 118.873 120.400 0.005 0.000 2.370 48 D HA 0.076 4.716 4.640 0.000 0.000 0.230 48 D C 0.757 177.036 176.300 -0.035 0.000 1.143 48 D CA 0.617 54.616 54.000 -0.002 0.000 0.834 48 D CB 0.318 41.129 40.800 0.018 0.000 0.944 48 D HN 0.379 nan 8.370 nan 0.000 0.504 49 G N -0.195 108.556 108.800 -0.082 0.000 2.143 49 G HA2 -0.259 3.702 3.960 0.000 0.000 0.248 49 G HA3 -0.259 3.702 3.960 0.000 0.000 0.248 49 G C 0.129 174.844 174.900 -0.308 0.000 0.991 49 G CA 0.275 45.264 45.100 -0.184 0.000 0.689 49 G HN 0.378 nan 8.290 nan 0.000 0.522 50 V N 0.309 120.073 119.914 -0.251 0.000 2.644 50 V HA 0.643 4.763 4.120 0.000 0.000 0.295 50 V C 0.338 176.207 176.094 -0.375 0.000 1.053 50 V CA -0.581 61.563 62.300 -0.261 0.000 0.987 50 V CB 1.307 32.989 31.823 -0.234 0.000 1.006 50 V HN 0.182 nan 8.190 nan 0.000 0.472 51 F N 3.040 122.954 119.950 -0.060 0.000 2.335 51 F HA 0.582 5.109 4.527 -0.000 0.000 0.365 51 F C 0.783 176.584 175.800 0.002 0.000 1.122 51 F CA -0.343 57.657 58.000 -0.000 0.000 1.151 51 F CB 0.734 39.714 39.000 -0.033 0.000 1.282 51 F HN 0.544 nan 8.300 nan 0.000 0.513 52 A N 3.213 126.159 122.820 0.211 0.000 2.401 52 A HA 0.538 4.858 4.320 0.000 0.000 0.259 52 A C -0.294 177.463 177.584 0.288 0.000 1.103 52 A CA -0.518 51.681 52.037 0.271 0.000 0.789 52 A CB 0.344 19.549 19.000 0.343 0.000 1.035 52 A HN 0.488 nan 8.150 nan 0.000 0.491 53 V N 5.012 125.081 119.914 0.258 0.000 2.322 53 V HA 0.534 4.654 4.120 0.000 0.000 0.258 53 V C 0.411 176.669 176.094 0.274 0.000 1.074 53 V CA 0.023 62.475 62.300 0.253 0.000 0.909 53 V CB -0.877 31.093 31.823 0.246 0.000 1.090 53 V HN 1.053 nan 8.190 nan 0.000 0.486 54 R N 2.416 123.101 120.500 0.309 0.000 2.687 54 R HA 0.352 4.692 4.340 0.000 0.000 0.265 54 R C 0.079 176.622 176.300 0.405 0.000 1.048 54 R CA -0.791 55.485 56.100 0.293 0.000 0.884 54 R CB 1.053 31.488 30.300 0.225 0.000 1.258 54 R HN 0.449 nan 8.270 nan 0.000 0.469 55 H N 0.450 119.664 119.070 0.240 0.000 2.384 55 H HA 0.061 4.617 4.556 0.000 0.000 0.300 55 H C -0.477 175.085 175.328 0.389 0.000 1.057 55 H CA 0.872 57.098 56.048 0.297 0.000 1.370 55 H CB 0.639 30.491 29.762 0.149 0.000 1.417 55 H HN 0.560 nan 8.280 nan 0.000 0.527 56 D N 1.264 121.728 120.400 0.107 0.000 2.308 56 D HA 0.033 4.673 4.640 0.000 0.000 0.251 56 D C -1.543 174.525 176.300 -0.386 0.000 1.127 56 D CA -1.808 52.135 54.000 -0.094 0.000 0.876 56 D CB 1.909 42.702 40.800 -0.010 0.000 1.176 56 D HN 0.233 nan 8.370 nan 0.000 0.446 57 P HA 0.059 nan 4.420 nan 0.000 0.235 57 P C -0.360 176.701 177.300 -0.399 0.000 1.177 57 P CA 0.161 62.594 63.100 -1.113 0.000 0.785 57 P CB 0.735 31.496 31.700 -1.566 0.000 0.885 58 D N 0.953 121.209 120.400 -0.241 0.000 2.198 58 D HA 0.260 4.900 4.640 0.000 0.000 0.245 58 D C 0.714 176.952 176.300 -0.103 0.000 1.079 58 D CA 0.404 54.328 54.000 -0.128 0.000 0.854 58 D CB 1.862 42.614 40.800 -0.080 0.000 1.148 58 D HN 0.111 nan 8.370 nan 0.000 0.456 59 T N -1.303 113.196 114.554 -0.091 0.000 2.907 59 T HA 0.456 4.806 4.350 0.000 0.000 0.290 59 T C -2.144 172.517 174.700 -0.065 0.000 1.066 59 T CA -1.865 60.192 62.100 -0.071 0.000 1.012 59 T CB 1.972 70.797 68.868 -0.071 0.000 1.184 59 T HN -0.139 nan 8.240 nan 0.000 0.522 60 P HA 0.142 nan 4.420 nan 0.000 0.223 60 P C 0.981 178.245 177.300 -0.060 0.000 1.144 60 P CA 0.783 63.853 63.100 -0.049 0.000 0.783 60 P CB -0.008 31.667 31.700 -0.041 0.000 0.771 61 L N -2.963 118.216 121.223 -0.073 0.000 2.640 61 L HA 0.382 4.722 4.340 0.000 0.000 0.230 61 L C 1.072 177.875 176.870 -0.111 0.000 1.123 61 L CA -0.049 54.740 54.840 -0.085 0.000 0.900 61 L CB -0.321 41.687 42.059 -0.086 0.000 1.146 61 L HN 0.062 nan 8.230 nan 0.000 0.484 62 G N 0.434 109.165 108.800 -0.116 0.000 2.384 62 G HA2 -0.103 3.857 3.960 0.000 0.000 0.668 62 G HA3 -0.103 3.857 3.960 0.000 0.000 0.668 62 G C -3.042 171.749 174.900 -0.182 0.000 1.280 62 G CA -1.081 43.928 45.100 -0.153 0.000 0.992 62 G HN -0.154 nan 8.290 nan 0.000 0.512 63 P HA 0.272 nan 4.420 nan 0.000 0.269 63 P C 1.468 178.610 177.300 -0.263 0.000 1.209 63 P CA 0.194 63.157 63.100 -0.228 0.000 0.776 63 P CB 1.131 32.666 31.700 -0.275 0.000 0.876 64 V N 3.085 122.984 119.914 -0.026 0.000 2.317 64 V HA -0.291 3.829 4.120 0.000 0.000 0.251 64 V C 2.228 178.354 176.094 0.053 0.000 1.065 64 V CA 2.634 64.975 62.300 0.068 0.000 1.049 64 V CB -1.708 30.245 31.823 0.216 0.000 0.651 64 V HN 0.652 nan 8.190 nan 0.000 0.450 65 F N 0.728 120.618 119.950 -0.101 0.000 2.546 65 F HA -0.051 4.476 4.527 0.000 0.000 0.298 65 F C 1.893 177.587 175.800 -0.177 0.000 1.120 65 F CA 1.089 58.985 58.000 -0.174 0.000 1.456 65 F CB -0.718 37.990 39.000 -0.486 0.000 1.088 65 F HN 0.174 nan 8.300 nan 0.000 0.572 66 Q N 0.635 119.933 119.800 -0.838 0.000 2.282 66 Q HA 0.291 4.631 4.340 0.000 0.000 0.206 66 Q C -0.622 175.194 176.000 -0.307 0.000 0.878 66 Q CA -0.126 55.297 55.803 -0.633 0.000 0.944 66 Q CB 1.171 29.425 28.738 -0.807 0.000 1.100 66 Q HN 0.302 nan 8.270 nan 0.000 0.509 67 V N 0.969 120.757 119.914 -0.209 0.000 2.656 67 V HA 0.230 4.350 4.120 0.000 0.000 0.307 67 V C -0.433 175.632 176.094 -0.048 0.000 1.051 67 V CA -1.104 61.124 62.300 -0.119 0.000 0.893 67 V CB 2.165 33.922 31.823 -0.110 0.000 0.999 67 V HN 0.035 nan 8.190 nan 0.000 0.426 68 D N 1.199 121.578 120.400 -0.035 0.000 2.372 68 D HA 0.081 4.721 4.640 0.000 0.000 0.243 68 D C 0.593 176.915 176.300 0.037 0.000 1.121 68 D CA 0.010 54.017 54.000 0.012 0.000 0.898 68 D CB 0.990 41.791 40.800 0.002 0.000 1.202 68 D HN 0.641 nan 8.370 nan 0.000 0.428 69 Y N 2.325 122.615 120.300 -0.017 0.000 2.128 69 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 69 Y C 2.083 177.983 175.900 0.000 0.000 1.154 69 Y CA 2.249 60.348 58.100 -0.001 0.000 1.149 69 Y CB -0.308 38.154 38.460 0.004 0.000 0.976 69 Y HN 0.471 nan 8.280 nan 0.000 0.505 70 A N 0.022 122.784 122.820 -0.097 0.000 1.940 70 A HA -0.214 4.106 4.320 0.000 0.000 0.219 70 A C 1.928 179.398 177.584 -0.190 0.000 1.176 70 A CA 2.102 54.041 52.037 -0.163 0.000 0.631 70 A CB -0.782 18.203 19.000 -0.026 0.000 0.814 70 A HN 0.565 nan 8.150 nan 0.000 0.446 71 D N -0.077 120.242 120.400 -0.136 0.000 2.123 71 D HA -0.056 4.584 4.640 0.000 0.000 0.200 71 D C 1.958 178.170 176.300 -0.146 0.000 0.976 71 D CA 0.873 54.804 54.000 -0.115 0.000 0.831 71 D CB -0.348 40.403 40.800 -0.082 0.000 0.974 71 D HN 0.452 nan 8.370 nan 0.000 0.469 72 L N 0.400 121.516 121.223 -0.179 0.000 2.083 72 L HA -0.171 4.170 4.340 0.000 0.000 0.209 72 L C 2.326 179.063 176.870 -0.222 0.000 1.083 72 L CA 0.936 55.675 54.840 -0.167 0.000 0.752 72 L CB -0.238 41.746 42.059 -0.124 0.000 0.899 72 L HN -0.046 nan 8.230 nan 0.000 0.433 73 K N 0.554 120.719 120.400 -0.392 0.000 2.097 73 K HA -0.081 4.239 4.320 0.000 0.000 0.205 73 K C 2.016 178.509 176.600 -0.178 0.000 1.050 73 K CA 1.389 57.464 56.287 -0.353 0.000 0.938 73 K CB -0.241 31.928 32.500 -0.553 0.000 0.718 73 K HN 0.211 nan 8.250 nan 0.000 0.442 74 A N 0.230 122.958 122.820 -0.153 0.000 1.898 74 A HA -0.182 4.138 4.320 0.000 0.000 0.216 74 A C 2.147 179.686 177.584 -0.074 0.000 1.181 74 A CA 1.795 53.777 52.037 -0.092 0.000 0.620 74 A CB -0.629 18.324 19.000 -0.079 0.000 0.819 74 A HN 0.469 nan 8.150 nan 0.000 0.442 75 Q N -0.185 119.566 119.800 -0.082 0.000 2.172 75 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 75 Q C 0.438 176.407 176.000 -0.051 0.000 0.964 75 Q CA 1.479 57.245 55.803 -0.061 0.000 0.855 75 Q CB 0.043 28.742 28.738 -0.064 0.000 0.918 75 Q HN 0.645 nan 8.270 nan 0.000 0.444 76 E N -0.434 119.729 120.200 -0.062 0.000 3.108 76 E HA 0.173 4.523 4.350 0.000 0.000 0.228 76 E C -2.216 174.362 176.600 -0.037 0.000 1.176 76 E CA -1.842 54.534 56.400 -0.039 0.000 0.881 76 E CB 1.180 30.864 29.700 -0.027 0.000 1.354 76 E HN 0.162 nan 8.360 nan 0.000 0.400 77 P HA -0.207 nan 4.420 nan 0.000 0.218 77 P C 0.612 177.920 177.300 0.014 0.000 1.146 77 P CA 1.248 64.339 63.100 -0.016 0.000 0.820 77 P CB 0.147 31.842 31.700 -0.009 0.000 0.778 78 D N -1.778 118.636 120.400 0.023 0.000 2.328 78 D HA 0.004 4.644 4.640 0.000 0.000 0.221 78 D C 0.390 176.737 176.300 0.079 0.000 1.072 78 D CA -0.263 53.765 54.000 0.047 0.000 0.850 78 D CB -0.891 39.929 40.800 0.033 0.000 0.922 78 D HN 0.081 nan 8.370 nan 0.000 0.516 79 L N 1.579 122.851 121.223 0.080 0.000 2.385 79 L HA 0.356 4.696 4.340 0.000 0.000 0.281 79 L C -2.637 174.379 176.870 0.242 0.000 1.106 79 L CA -1.573 53.352 54.840 0.141 0.000 0.856 79 L CB 0.439 42.559 42.059 0.102 0.000 1.186 79 L HN -0.196 nan 8.230 nan 0.000 0.453 80 P HA 0.396 nan 4.420 nan 0.000 0.278 80 P C -1.592 175.848 177.300 0.233 0.000 1.258 80 P CA -0.653 62.597 63.100 0.250 0.000 0.811 80 P CB 0.700 32.539 31.700 0.233 0.000 1.063 81 R N 1.051 121.596 120.500 0.076 0.000 2.732 81 R HA 0.453 4.793 4.340 0.000 0.000 0.278 81 R C 0.726 176.997 176.300 -0.047 0.000 0.976 81 R CA -0.838 55.188 56.100 -0.123 0.000 0.963 81 R CB 0.303 30.307 30.300 -0.493 0.000 1.150 81 R HN 0.167 nan 8.270 nan 0.000 0.478 82 L N 1.722 122.930 121.223 -0.025 0.000 2.010 82 L HA -0.267 4.073 4.340 0.000 0.000 0.219 82 L C 1.615 178.413 176.870 -0.121 0.000 1.077 82 L CA 2.171 56.974 54.840 -0.062 0.000 0.773 82 L CB -0.597 41.439 42.059 -0.038 0.000 0.892 82 L HN 0.862 nan 8.230 nan 0.000 0.436 83 E N -0.232 119.908 120.200 -0.100 0.000 2.171 83 E HA -0.242 4.108 4.350 0.000 0.000 0.197 83 E C 2.051 178.584 176.600 -0.111 0.000 0.997 83 E CA 1.733 58.066 56.400 -0.113 0.000 0.810 83 E CB -0.255 29.398 29.700 -0.079 0.000 0.738 83 E HN 0.669 nan 8.360 nan 0.000 0.467 84 E N -0.006 120.151 120.200 -0.072 0.000 2.150 84 E HA -0.114 4.236 4.350 0.000 0.000 0.193 84 E C 1.987 178.558 176.600 -0.049 0.000 0.985 84 E CA 1.021 57.403 56.400 -0.031 0.000 0.814 84 E CB 0.100 29.816 29.700 0.027 0.000 0.752 84 E HN 0.109 nan 8.360 nan 0.000 0.466 85 V N 1.391 121.236 119.914 -0.115 0.000 2.407 85 V HA -0.184 3.936 4.120 0.000 0.000 0.245 85 V C 2.212 178.099 176.094 -0.344 0.000 1.041 85 V CA 1.186 63.370 62.300 -0.193 0.000 1.040 85 V CB -0.352 31.234 31.823 -0.394 0.000 0.671 85 V HN 0.264 nan 8.190 nan 0.000 0.455 86 L N 0.493 121.424 121.223 -0.487 0.000 2.265 86 L HA -0.107 4.233 4.340 0.000 0.000 0.215 86 L C 2.599 179.156 176.870 -0.521 0.000 1.117 86 L CA 1.238 55.593 54.840 -0.807 0.000 0.782 86 L CB -0.774 40.960 42.059 -0.542 0.000 0.914 86 L HN 0.372 nan 8.230 nan 0.000 0.441 87 A N 0.083 122.753 122.820 -0.249 0.000 2.121 87 A HA -0.082 4.239 4.320 0.000 0.000 0.218 87 A C 2.177 179.753 177.584 -0.013 0.000 1.154 87 A CA 0.869 52.841 52.037 -0.108 0.000 0.679 87 A CB -0.508 18.462 19.000 -0.050 0.000 0.795 87 A HN 0.401 nan 8.150 nan 0.000 0.458 88 L N -0.869 120.377 121.223 0.038 0.000 2.456 88 L HA -0.123 4.217 4.340 0.000 0.000 0.224 88 L C 2.337 179.446 176.870 0.399 0.000 1.148 88 L CA 1.294 56.301 54.840 0.278 0.000 0.825 88 L CB -0.318 41.980 42.059 0.398 0.000 0.937 88 L HN 0.421 nan 8.230 nan 0.000 0.450 89 K N 0.550 121.100 120.400 0.250 0.000 2.360 89 K HA -0.167 4.153 4.320 0.000 0.000 0.201 89 K C 1.692 178.400 176.600 0.179 0.000 1.046 89 K CA 0.905 57.378 56.287 0.310 0.000 0.945 89 K CB 0.166 32.768 32.500 0.170 0.000 0.750 89 K HN 0.414 nan 8.250 nan 0.000 0.464 90 E N -0.392 119.871 120.200 0.105 0.000 2.107 90 E HA -0.144 4.207 4.350 0.000 0.000 0.191 90 E C 1.812 178.411 176.600 -0.003 0.000 0.982 90 E CA 1.023 57.447 56.400 0.041 0.000 0.809 90 E CB 0.023 29.734 29.700 0.018 0.000 0.756 90 E HN 0.387 nan 8.360 nan 0.000 0.459 91 A N 0.594 123.404 122.820 -0.018 0.000 1.984 91 A HA 0.039 4.359 4.320 0.000 0.000 0.214 91 A C 0.615 177.860 177.584 -0.566 0.000 1.173 91 A CA 0.459 52.313 52.037 -0.304 0.000 0.673 91 A CB 0.102 18.874 19.000 -0.380 0.000 0.830 91 A HN 0.122 nan 8.150 nan 0.000 0.453 92 F N 0.114 120.120 119.950 0.093 0.000 2.449 92 F HA 0.326 4.853 4.527 0.000 0.000 0.344 92 F C -1.679 174.181 175.800 0.101 0.000 1.180 92 F CA -2.248 55.803 58.000 0.085 0.000 1.209 92 F CB 1.260 40.310 39.000 0.083 0.000 1.440 92 F HN 0.063 nan 8.300 nan 0.000 0.526 93 P HA -0.200 nan 4.420 nan 0.000 0.221 93 P C 0.826 178.208 177.300 0.136 0.000 1.145 93 P CA 1.365 64.543 63.100 0.129 0.000 0.795 93 P CB 0.462 32.200 31.700 0.064 0.000 0.775 94 Q N -0.843 119.041 119.800 0.140 0.000 2.319 94 Q HA 0.319 4.659 4.340 0.000 0.000 0.202 94 Q C 0.830 176.889 176.000 0.098 0.000 0.896 94 Q CA -0.129 55.737 55.803 0.105 0.000 0.942 94 Q CB -0.168 28.619 28.738 0.081 0.000 1.083 94 Q HN 0.179 nan 8.270 nan 0.000 0.510 95 A N 0.458 123.354 122.820 0.126 0.000 2.425 95 A HA 0.472 4.792 4.320 0.000 0.000 0.249 95 A C 0.076 177.635 177.584 -0.043 0.000 1.084 95 A CA -0.430 51.594 52.037 -0.021 0.000 0.781 95 A CB 0.275 19.208 19.000 -0.113 0.000 1.019 95 A HN 0.172 nan 8.150 nan 0.000 0.490 96 V N -0.917 118.892 119.914 -0.174 0.000 2.769 96 V HA 0.891 5.011 4.120 0.000 0.000 0.312 96 V C -0.919 174.994 176.094 -0.303 0.000 1.058 96 V CA -0.919 61.388 62.300 0.011 0.000 0.952 96 V CB 1.296 33.236 31.823 0.194 0.000 1.019 96 V HN 0.594 nan 8.190 nan 0.000 0.445 97 F N 1.943 121.946 119.950 0.090 0.000 2.507 97 F HA 0.481 5.008 4.527 0.001 0.000 0.328 97 F C 0.247 175.855 175.800 -0.321 0.000 1.136 97 F CA -0.637 57.299 58.000 -0.108 0.000 0.930 97 F CB 1.596 40.507 39.000 -0.149 0.000 1.166 97 F HN 0.728 nan 8.300 nan 0.000 0.436 98 N N 3.260 121.645 118.700 -0.524 0.000 2.485 98 N HA 0.414 5.154 4.740 0.000 0.000 0.243 98 N C -1.549 173.622 175.510 -0.565 0.000 0.987 98 N CA -0.224 52.165 53.050 -1.100 0.000 0.940 98 N CB 0.981 38.629 38.487 -1.400 0.000 1.122 98 N HN 0.371 nan 8.380 nan 0.000 0.509 99 V N 3.404 123.035 119.914 -0.472 0.000 2.385 99 V HA 0.141 4.261 4.120 0.000 0.000 0.269 99 V C 0.385 176.270 176.094 -0.348 0.000 1.043 99 V CA -0.527 61.574 62.300 -0.331 0.000 0.906 99 V CB 1.008 32.657 31.823 -0.291 0.000 0.995 99 V HN 0.677 nan 8.190 nan 0.000 0.467 100 E N 4.534 124.562 120.200 -0.287 0.000 2.130 100 E HA 0.317 4.667 4.350 0.000 0.000 0.284 100 E C -0.917 175.514 176.600 -0.281 0.000 1.018 100 E CA -0.865 55.361 56.400 -0.290 0.000 0.817 100 E CB 1.327 30.879 29.700 -0.246 0.000 1.078 100 E HN 0.578 nan 8.360 nan 0.000 0.396 101 L N 5.353 126.405 121.223 -0.285 0.000 2.315 101 L HA 0.259 4.599 4.340 0.000 0.000 0.283 101 L C -0.765 175.891 176.870 -0.357 0.000 1.089 101 L CA 0.126 54.797 54.840 -0.280 0.000 0.833 101 L CB 0.491 42.418 42.059 -0.221 0.000 1.170 101 L HN 0.389 nan 8.230 nan 0.000 0.442 102 K N 3.830 123.863 120.400 -0.612 0.000 2.234 102 K HA 0.415 4.735 4.320 0.000 0.000 0.277 102 K C -0.321 175.736 176.600 -0.905 0.000 1.038 102 K CA -0.411 55.273 56.287 -1.005 0.000 0.888 102 K CB 1.097 32.373 32.500 -2.040 0.000 1.091 102 K HN 0.640 nan 8.250 nan 0.000 0.467 103 S N 2.123 117.509 115.700 -0.524 0.000 2.585 103 S HA 0.369 4.839 4.470 0.000 0.000 0.277 103 S C -0.510 174.021 174.600 -0.115 0.000 1.241 103 S CA -0.594 57.471 58.200 -0.224 0.000 1.041 103 S CB 0.337 63.494 63.200 -0.071 0.000 0.987 103 S HN 0.327 nan 8.310 nan 0.000 0.512 104 F N 2.900 122.920 119.950 0.117 0.000 2.359 104 F HA 0.339 4.866 4.527 0.000 0.000 0.355 104 F C -2.254 173.532 175.800 -0.023 0.000 1.132 104 F CA -2.341 55.710 58.000 0.084 0.000 1.246 104 F CB -0.050 38.861 39.000 -0.147 0.000 1.569 104 F HN 0.304 nan 8.300 nan 0.000 0.561 105 P HA -0.045 nan 4.420 nan 0.000 0.252 105 P C 0.878 178.206 177.300 0.046 0.000 1.126 105 P CA 1.672 64.812 63.100 0.067 0.000 0.777 105 P CB 0.090 31.826 31.700 0.061 0.000 0.711 106 G N 2.461 111.278 108.800 0.028 0.000 2.316 106 G HA2 -0.215 3.745 3.960 0.000 0.000 0.203 106 G HA3 -0.215 3.745 3.960 0.000 0.000 0.203 106 G C 0.543 175.443 174.900 -0.000 0.000 0.999 106 G CA -0.089 45.016 45.100 0.008 0.000 0.649 106 G HN 0.480 nan 8.290 nan 0.000 0.489 107 L N 1.392 122.623 121.223 0.013 0.000 2.766 107 L HA 0.369 4.709 4.340 0.000 0.000 0.242 107 L C 2.562 179.470 176.870 0.062 0.000 1.136 107 L CA 0.699 55.549 54.840 0.016 0.000 0.933 107 L CB 0.261 42.305 42.059 -0.024 0.000 1.241 107 L HN 0.268 nan 8.230 nan 0.000 0.522 108 G N 0.620 109.451 108.800 0.051 0.000 2.418 108 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 108 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 108 G C 1.305 176.226 174.900 0.035 0.000 1.158 108 G CA 0.604 45.728 45.100 0.040 0.000 0.771 108 G HN 0.321 nan 8.290 nan 0.000 0.545 109 E N 0.239 120.454 120.200 0.025 0.000 2.051 109 E HA -0.065 4.285 4.350 0.000 0.000 0.192 109 E C 2.249 178.870 176.600 0.035 0.000 0.991 109 E CA 1.183 57.595 56.400 0.020 0.000 0.799 109 E CB -0.191 29.516 29.700 0.011 0.000 0.748 109 E HN 0.640 nan 8.360 nan 0.000 0.449 110 E N 0.325 120.551 120.200 0.043 0.000 2.077 110 E HA -0.208 4.143 4.350 0.000 0.000 0.193 110 E C 2.017 178.672 176.600 0.092 0.000 0.989 110 E CA 1.042 57.475 56.400 0.054 0.000 0.800 110 E CB -0.111 29.616 29.700 0.044 0.000 0.746 110 E HN 0.255 nan 8.360 nan 0.000 0.452 111 A N 1.202 124.094 122.820 0.120 0.000 1.902 111 A HA -0.103 4.217 4.320 0.000 0.000 0.217 111 A C 2.387 180.105 177.584 0.224 0.000 1.181 111 A CA 1.793 53.960 52.037 0.216 0.000 0.623 111 A CB -0.740 18.401 19.000 0.236 0.000 0.818 111 A HN 0.418 nan 8.150 nan 0.000 0.443 112 A N -0.209 122.672 122.820 0.101 0.000 1.902 112 A HA -0.172 4.148 4.320 0.000 0.000 0.217 112 A C 2.253 179.855 177.584 0.031 0.000 1.181 112 A CA 1.548 53.604 52.037 0.031 0.000 0.623 112 A CB -0.462 18.537 19.000 -0.000 0.000 0.818 112 A HN 0.549 nan 8.150 nan 0.000 0.443 113 R N -0.850 119.680 120.500 0.050 0.000 2.092 113 R HA -0.068 4.272 4.340 0.000 0.000 0.231 113 R C 2.455 178.795 176.300 0.068 0.000 1.119 113 R CA 1.464 57.588 56.100 0.041 0.000 0.970 113 R CB -0.254 30.068 30.300 0.036 0.000 0.864 113 R HN 0.495 nan 8.270 nan 0.000 0.440 114 R N 0.223 120.804 120.500 0.135 0.000 2.075 114 R HA -0.105 4.235 4.340 0.000 0.000 0.232 114 R C 2.227 178.663 176.300 0.227 0.000 1.126 114 R CA 0.958 57.181 56.100 0.205 0.000 0.963 114 R CB -0.354 30.109 30.300 0.272 0.000 0.858 114 R HN 0.092 nan 8.270 nan 0.000 0.435 115 L N 0.695 121.999 121.223 0.135 0.000 2.093 115 L HA -0.025 4.315 4.340 0.000 0.000 0.208 115 L C 2.202 178.975 176.870 -0.163 0.000 1.085 115 L CA 1.754 56.428 54.840 -0.277 0.000 0.755 115 L CB -0.619 41.093 42.059 -0.579 0.000 0.904 115 L HN 0.123 nan 8.230 nan 0.000 0.435 116 A N -0.364 122.408 122.820 -0.081 0.000 1.908 116 A HA -0.170 4.151 4.320 0.000 0.000 0.218 116 A C 2.455 180.015 177.584 -0.041 0.000 1.181 116 A CA 1.987 53.986 52.037 -0.062 0.000 0.627 116 A CB -1.204 17.774 19.000 -0.035 0.000 0.818 116 A HN 0.559 nan 8.150 nan 0.000 0.445 117 A N -0.791 122.023 122.820 -0.010 0.000 1.933 117 A HA -0.006 4.314 4.320 0.000 0.000 0.218 117 A C 2.117 179.696 177.584 -0.008 0.000 1.175 117 A CA 1.696 53.733 52.037 0.000 0.000 0.628 117 A CB -0.542 18.472 19.000 0.023 0.000 0.814 117 A HN 0.697 nan 8.150 nan 0.000 0.444 118 L N -0.507 120.711 121.223 -0.009 0.000 2.093 118 L HA 0.041 4.382 4.340 0.000 0.000 0.208 118 L C 1.701 178.533 176.870 -0.064 0.000 1.085 118 L CA 1.571 56.398 54.840 -0.022 0.000 0.755 118 L CB -0.285 41.771 42.059 -0.006 0.000 0.904 118 L HN 0.372 nan 8.230 nan 0.000 0.435 119 L N 0.313 121.482 121.223 -0.091 0.000 2.629 119 L HA 0.133 4.473 4.340 0.000 0.000 0.230 119 L C 0.688 177.521 176.870 -0.061 0.000 1.151 119 L CA -0.368 54.416 54.840 -0.093 0.000 0.924 119 L CB -0.597 41.389 42.059 -0.122 0.000 1.137 119 L HN 0.281 nan 8.230 nan 0.000 0.457 120 R N 0.752 121.225 120.500 -0.046 0.000 2.486 120 R HA 0.127 4.467 4.340 0.000 0.000 0.303 120 R C 1.055 177.337 176.300 -0.030 0.000 0.958 120 R CA 0.753 56.834 56.100 -0.032 0.000 1.077 120 R CB -0.214 30.073 30.300 -0.023 0.000 0.921 120 R HN 0.218 nan 8.270 nan 0.000 0.406 121 G N 2.647 111.432 108.800 -0.025 0.000 2.196 121 G HA2 -0.389 3.571 3.960 0.000 0.000 0.268 121 G HA3 -0.389 3.571 3.960 0.000 0.000 0.268 121 G C 0.123 175.010 174.900 -0.022 0.000 0.975 121 G CA 0.576 45.664 45.100 -0.021 0.000 0.648 121 G HN 0.712 nan 8.290 nan 0.000 0.538 122 R N 0.796 121.278 120.500 -0.030 0.000 2.543 122 R HA 0.453 4.793 4.340 0.000 0.000 0.277 122 R C 0.390 176.683 176.300 -0.012 0.000 1.074 122 R CA 0.064 56.145 56.100 -0.032 0.000 1.076 122 R CB 0.601 30.866 30.300 -0.058 0.000 0.993 122 R HN 0.512 nan 8.270 nan 0.000 0.459 123 E N 0.047 120.248 120.200 0.001 0.000 2.232 123 E HA 0.284 4.634 4.350 0.000 0.000 0.264 123 E C 0.441 177.081 176.600 0.067 0.000 0.973 123 E CA -0.398 56.018 56.400 0.026 0.000 0.849 123 E CB 1.590 31.303 29.700 0.022 0.000 1.198 123 E HN 0.786 nan 8.360 nan 0.000 0.407 124 G N 0.168 109.025 108.800 0.096 0.000 2.153 124 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 124 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 124 G C -0.259 174.810 174.900 0.283 0.000 0.994 124 G CA 0.509 45.717 45.100 0.180 0.000 0.698 124 G HN 0.381 nan 8.290 nan 0.000 0.521 125 V N 0.006 120.050 119.914 0.217 0.000 2.760 125 V HA 0.907 5.027 4.120 0.000 0.000 0.309 125 V C -0.906 175.358 176.094 0.282 0.000 1.077 125 V CA -0.436 62.007 62.300 0.237 0.000 0.910 125 V CB 1.701 33.563 31.823 0.065 0.000 1.008 125 V HN 1.145 nan 8.190 nan 0.000 0.424 126 W N 5.265 126.539 121.300 -0.043 0.000 3.032 126 W HA 0.848 5.508 4.660 -0.000 0.000 0.335 126 W C -2.231 174.232 176.519 -0.093 0.000 1.154 126 W CA -1.099 56.199 57.345 -0.078 0.000 1.204 126 W CB 1.525 30.931 29.460 -0.090 0.000 1.416 126 W HN 0.468 nan 8.180 nan 0.000 0.521 127 V N 3.968 123.848 119.914 -0.057 0.000 2.435 127 V HA 0.629 4.749 4.120 0.000 0.000 0.290 127 V C 0.084 176.031 176.094 -0.245 0.000 1.030 127 V CA -0.539 61.621 62.300 -0.233 0.000 0.881 127 V CB 1.221 32.934 31.823 -0.182 0.000 0.983 127 V HN 0.692 nan 8.190 nan 0.000 0.445 128 S N 2.942 118.416 115.700 -0.377 0.000 2.600 128 S HA 0.909 5.379 4.470 0.000 0.000 0.300 128 S C -0.516 173.884 174.600 -0.335 0.000 1.087 128 S CA -0.708 57.242 58.200 -0.415 0.000 0.965 128 S CB 2.050 64.836 63.200 -0.690 0.000 1.089 128 S HN 0.860 nan 8.310 nan 0.000 0.496 129 S N -0.303 115.224 115.700 -0.288 0.000 2.543 129 S HA 0.544 5.014 4.470 0.000 0.000 0.274 129 S C -0.852 173.674 174.600 -0.124 0.000 1.149 129 S CA -0.730 57.353 58.200 -0.195 0.000 0.866 129 S CB 0.528 63.671 63.200 -0.095 0.000 1.111 129 S HN 0.612 nan 8.310 nan 0.000 0.457 130 F N 1.323 121.244 119.950 -0.049 0.000 2.710 130 F HA 0.240 4.768 4.527 0.000 0.000 0.298 130 F C 1.193 177.084 175.800 0.152 0.000 1.137 130 F CA 0.154 58.164 58.000 0.017 0.000 1.444 130 F CB 0.319 39.300 39.000 -0.032 0.000 1.111 130 F HN 0.492 nan 8.300 nan 0.000 0.580 131 D N 0.708 121.255 120.400 0.245 0.000 2.380 131 D HA 0.141 4.781 4.640 0.000 0.000 0.230 131 D C -1.930 174.430 176.300 0.100 0.000 1.154 131 D CA -2.544 51.547 54.000 0.151 0.000 0.859 131 D CB 1.283 42.118 40.800 0.059 0.000 1.045 131 D HN -0.057 nan 8.370 nan 0.000 0.495 132 P HA -0.108 nan 4.420 nan 0.000 0.218 132 P C 1.571 178.824 177.300 -0.078 0.000 1.148 132 P CA 0.878 63.916 63.100 -0.102 0.000 0.822 132 P CB 0.270 31.879 31.700 -0.152 0.000 0.784 133 L N -1.307 119.896 121.223 -0.033 0.000 2.093 133 L HA -0.117 4.223 4.340 0.000 0.000 0.208 133 L C 2.466 179.321 176.870 -0.026 0.000 1.085 133 L CA 1.526 56.349 54.840 -0.029 0.000 0.755 133 L CB -1.311 40.741 42.059 -0.012 0.000 0.904 133 L HN -0.039 nan 8.230 nan 0.000 0.435 134 A N 0.447 123.256 122.820 -0.018 0.000 1.898 134 A HA -0.125 4.195 4.320 0.000 0.000 0.216 134 A C 2.276 179.837 177.584 -0.039 0.000 1.181 134 A CA 1.254 53.278 52.037 -0.022 0.000 0.620 134 A CB -0.610 18.375 19.000 -0.025 0.000 0.819 134 A HN 0.345 nan 8.150 nan 0.000 0.442 135 L N -0.631 120.563 121.223 -0.048 0.000 2.083 135 L HA -0.161 4.179 4.340 0.000 0.000 0.209 135 L C 2.522 179.354 176.870 -0.064 0.000 1.083 135 L CA 0.891 55.693 54.840 -0.063 0.000 0.752 135 L CB -0.527 41.481 42.059 -0.085 0.000 0.899 135 L HN 0.371 nan 8.230 nan 0.000 0.433 136 L N -0.420 120.764 121.223 -0.066 0.000 2.046 136 L HA -0.190 4.150 4.340 0.000 0.000 0.208 136 L C 2.877 179.724 176.870 -0.038 0.000 1.077 136 L CA 1.191 55.998 54.840 -0.056 0.000 0.747 136 L CB -0.707 41.320 42.059 -0.054 0.000 0.896 136 L HN 0.248 nan 8.230 nan 0.000 0.432 137 A N -0.005 122.796 122.820 -0.031 0.000 1.930 137 A HA -0.137 4.183 4.320 0.000 0.000 0.217 137 A C 2.249 179.818 177.584 -0.024 0.000 1.175 137 A CA 1.220 53.244 52.037 -0.021 0.000 0.627 137 A CB -0.598 18.395 19.000 -0.011 0.000 0.815 137 A HN 0.328 nan 8.150 nan 0.000 0.443 138 L N -1.071 120.132 121.223 -0.033 0.000 2.017 138 L HA -0.183 4.157 4.340 0.000 0.000 0.208 138 L C 2.762 179.611 176.870 -0.036 0.000 1.073 138 L CA 1.679 56.495 54.840 -0.040 0.000 0.745 138 L CB -0.362 41.663 42.059 -0.056 0.000 0.894 138 L HN 0.350 nan 8.230 nan 0.000 0.432 139 R N 0.806 121.284 120.500 -0.036 0.000 2.096 139 R HA -0.181 4.159 4.340 0.000 0.000 0.235 139 R C 2.140 178.425 176.300 -0.025 0.000 1.127 139 R CA 1.633 57.715 56.100 -0.031 0.000 0.968 139 R CB -0.340 29.939 30.300 -0.034 0.000 0.861 139 R HN 0.235 nan 8.270 nan 0.000 0.440 140 K N -0.813 119.573 120.400 -0.023 0.000 2.103 140 K HA 0.015 4.335 4.320 0.000 0.000 0.204 140 K C 1.702 178.293 176.600 -0.015 0.000 1.052 140 K CA 1.237 57.513 56.287 -0.018 0.000 0.945 140 K CB -0.136 32.354 32.500 -0.016 0.000 0.722 140 K HN 0.213 nan 8.250 nan 0.000 0.443 141 A N 0.335 123.145 122.820 -0.016 0.000 2.016 141 A HA 0.211 4.531 4.320 0.000 0.000 0.217 141 A C 0.986 178.560 177.584 -0.016 0.000 1.162 141 A CA 1.030 53.060 52.037 -0.013 0.000 0.662 141 A CB 0.052 19.046 19.000 -0.010 0.000 0.812 141 A HN 0.314 nan 8.150 nan 0.000 0.450 142 A N -0.642 122.165 122.820 -0.021 0.000 3.127 142 A HA 0.610 4.930 4.320 0.000 0.000 0.319 142 A C -1.893 175.678 177.584 -0.022 0.000 1.104 142 A CA -0.886 51.137 52.037 -0.023 0.000 0.802 142 A CB 0.417 19.398 19.000 -0.031 0.000 1.193 142 A HN 0.060 nan 8.150 nan 0.000 0.479 143 P HA -0.152 nan 4.420 nan 0.000 0.217 143 P C 1.515 178.804 177.300 -0.018 0.000 1.148 143 P CA 2.112 65.201 63.100 -0.018 0.000 0.828 143 P CB 0.381 32.073 31.700 -0.015 0.000 0.783 144 G N -1.714 107.076 108.800 -0.018 0.000 3.042 144 G HA2 0.099 4.059 3.960 0.000 0.000 0.212 144 G HA3 0.099 4.059 3.960 0.000 0.000 0.212 144 G C 0.064 174.953 174.900 -0.018 0.000 1.166 144 G CA -0.090 45.000 45.100 -0.018 0.000 0.767 144 G HN 0.188 nan 8.290 nan 0.000 0.546 145 L N 1.754 122.967 121.223 -0.018 0.000 2.281 145 L HA 0.513 4.853 4.340 0.000 0.000 0.285 145 L C -2.362 174.508 176.870 0.000 0.000 1.074 145 L CA -2.564 52.269 54.840 -0.011 0.000 0.817 145 L CB 1.173 43.218 42.059 -0.023 0.000 1.168 145 L HN -0.213 nan 8.230 nan 0.000 0.434 146 P HA 0.253 nan 4.420 nan 0.000 0.268 146 P C -1.136 176.220 177.300 0.092 0.000 1.204 146 P CA 0.148 63.259 63.100 0.018 0.000 0.768 146 P CB 0.613 32.297 31.700 -0.027 0.000 0.842 147 L N 1.881 123.144 121.223 0.067 0.000 2.371 147 L HA 0.819 5.159 4.340 0.000 0.000 0.262 147 L C 0.468 177.398 176.870 0.099 0.000 1.006 147 L CA -0.715 54.173 54.840 0.080 0.000 0.818 147 L CB 2.565 44.627 42.059 0.005 0.000 1.354 147 L HN 0.415 nan 8.230 nan 0.000 0.415 148 G N 0.510 109.329 108.800 0.032 0.000 2.591 148 G HA2 0.570 4.530 3.960 0.000 0.000 0.306 148 G HA3 0.570 4.530 3.960 0.000 0.000 0.306 148 G C -2.014 172.799 174.900 -0.145 0.000 1.334 148 G CA -0.311 44.732 45.100 -0.095 0.000 0.981 148 G HN 0.267 nan 8.290 nan 0.000 0.491 149 F N 3.052 122.873 119.950 -0.214 0.000 2.361 149 F HA 0.592 5.119 4.527 0.000 0.000 0.364 149 F C -0.167 175.517 175.800 -0.193 0.000 1.120 149 F CA -1.728 56.165 58.000 -0.178 0.000 1.102 149 F CB 0.807 39.764 39.000 -0.071 0.000 1.183 149 F HN 0.213 nan 8.300 nan 0.000 0.476 150 L N 6.997 127.892 121.223 -0.548 0.000 2.380 150 L HA 0.371 4.712 4.340 0.000 0.000 0.273 150 L C -0.224 176.167 176.870 -0.798 0.000 1.138 150 L CA 0.070 54.439 54.840 -0.785 0.000 0.832 150 L CB 0.786 41.885 42.059 -1.600 0.000 1.124 150 L HN 0.575 nan 8.230 nan 0.000 0.454 151 M N 2.629 122.078 119.600 -0.250 0.000 2.267 151 M HA 0.349 4.829 4.480 0.000 0.000 0.289 151 M C 0.147 176.707 176.300 0.434 0.000 1.043 151 M CA -0.426 54.877 55.300 0.005 0.000 0.928 151 M CB 2.066 34.567 32.600 -0.164 0.000 1.613 151 M HN 0.669 nan 8.290 nan 0.000 0.450 152 A N 2.264 125.403 122.820 0.531 0.000 2.044 152 A HA 0.245 4.565 4.320 0.000 0.000 0.213 152 A C 0.540 178.158 177.584 0.057 0.000 1.169 152 A CA 0.796 53.074 52.037 0.403 0.000 0.724 152 A CB 0.390 19.579 19.000 0.315 0.000 0.840 152 A HN 0.818 nan 8.150 nan 0.000 0.463 153 E N -0.339 119.860 120.200 -0.002 0.000 2.359 153 E HA 0.217 4.567 4.350 0.000 0.000 0.266 153 E C -1.653 174.772 176.600 -0.292 0.000 0.920 153 E CA -0.916 55.364 56.400 -0.200 0.000 0.788 153 E CB 1.271 30.806 29.700 -0.276 0.000 1.279 153 E HN 0.094 nan 8.360 nan 0.000 0.438 154 D N 1.535 121.801 120.400 -0.223 0.000 2.398 154 D HA -0.005 4.635 4.640 0.000 0.000 0.250 154 D C -0.365 175.879 176.300 -0.094 0.000 1.287 154 D CA 0.350 54.309 54.000 -0.068 0.000 0.992 154 D CB -0.011 40.802 40.800 0.021 0.000 1.071 154 D HN 0.378 nan 8.370 nan 0.000 0.514 155 H N 1.906 121.102 119.070 0.208 0.000 2.503 155 H HA 0.138 4.694 4.556 0.000 0.000 0.296 155 H C 1.436 176.986 175.328 0.368 0.000 1.097 155 H CA -0.178 56.034 56.048 0.274 0.000 1.055 155 H CB 0.341 30.307 29.762 0.341 0.000 1.580 155 H HN 0.262 nan 8.280 nan 0.000 0.546 156 S N 0.772 116.724 115.700 0.420 0.000 2.440 156 S HA -0.173 4.297 4.470 0.000 0.000 0.240 156 S C 2.374 177.163 174.600 0.315 0.000 1.014 156 S CA 0.837 59.302 58.200 0.442 0.000 0.980 156 S CB 0.087 63.569 63.200 0.471 0.000 0.775 156 S HN 0.616 nan 8.310 nan 0.000 0.499 157 A N 1.145 124.116 122.820 0.253 0.000 2.076 157 A HA -0.025 4.295 4.320 0.000 0.000 0.220 157 A C 1.917 179.582 177.584 0.134 0.000 1.160 157 A CA 1.044 53.182 52.037 0.169 0.000 0.653 157 A CB -0.541 18.547 19.000 0.147 0.000 0.801 157 A HN 0.517 nan 8.150 nan 0.000 0.455 158 L N -0.954 120.361 121.223 0.152 0.000 2.418 158 L HA 0.010 4.350 4.340 0.000 0.000 0.218 158 L C 2.166 179.015 176.870 -0.035 0.000 1.125 158 L CA 0.098 54.949 54.840 0.018 0.000 0.835 158 L CB -0.381 41.626 42.059 -0.087 0.000 0.953 158 L HN 0.361 nan 8.230 nan 0.000 0.454 159 L N 0.464 121.731 121.223 0.072 0.000 2.043 159 L HA -0.199 4.141 4.340 0.000 0.000 0.212 159 L C -0.192 176.696 176.870 0.031 0.000 1.075 159 L CA 1.655 56.534 54.840 0.065 0.000 0.752 159 L CB -1.717 40.457 42.059 0.192 0.000 0.891 159 L HN 0.246 nan 8.230 nan 0.000 0.432 160 P HA -0.100 nan 4.420 nan 0.000 0.222 160 P C 1.225 178.524 177.300 -0.001 0.000 1.147 160 P CA 1.184 64.302 63.100 0.030 0.000 0.790 160 P CB -0.058 31.665 31.700 0.038 0.000 0.780 161 C N -2.196 117.089 119.300 -0.026 0.000 2.791 161 C HA 0.266 4.726 4.460 0.000 0.000 0.270 161 C C 0.962 175.906 174.990 -0.077 0.000 1.257 161 C CA -0.311 58.680 59.018 -0.045 0.000 1.699 161 C CB -1.208 26.504 27.740 -0.047 0.000 1.904 161 C HN 0.107 nan 8.230 nan 0.000 0.603 162 L N 0.483 121.645 121.223 -0.102 0.000 2.334 162 L HA 0.547 4.888 4.340 0.000 0.000 0.275 162 L C 0.777 177.603 176.870 -0.073 0.000 1.036 162 L CA -0.054 54.707 54.840 -0.132 0.000 0.807 162 L CB 0.865 42.777 42.059 -0.246 0.000 1.231 162 L HN 0.181 nan 8.230 nan 0.000 0.438 163 G N 2.198 110.959 108.800 -0.065 0.000 3.286 163 G HA2 0.477 4.437 3.960 0.000 0.000 0.303 163 G HA3 0.477 4.437 3.960 0.000 0.000 0.303 163 G C -0.470 174.412 174.900 -0.029 0.000 0.974 163 G CA -0.160 44.918 45.100 -0.037 0.000 1.635 163 G HN 0.372 nan 8.290 nan 0.000 0.535 164 V N -0.694 119.211 119.914 -0.015 0.000 2.823 164 V HA 0.657 4.777 4.120 0.000 0.000 0.312 164 V C 0.186 176.295 176.094 0.025 0.000 1.072 164 V CA -1.050 61.255 62.300 0.007 0.000 0.937 164 V CB 2.337 34.176 31.823 0.026 0.000 1.013 164 V HN 0.252 nan 8.190 nan 0.000 0.430 165 E N 1.989 122.201 120.200 0.019 0.000 2.415 165 E HA 0.601 4.951 4.350 0.000 0.000 0.197 165 E C 0.556 177.194 176.600 0.062 0.000 1.007 165 E CA 1.015 57.423 56.400 0.012 0.000 0.890 165 E CB 0.964 30.628 29.700 -0.060 0.000 0.891 165 E HN 1.112 nan 8.360 nan 0.000 0.496 166 A N -0.142 122.736 122.820 0.097 0.000 2.515 166 A HA 0.710 5.030 4.320 0.000 0.000 0.296 166 A C -1.431 176.268 177.584 0.191 0.000 1.094 166 A CA -0.688 51.472 52.037 0.204 0.000 0.718 166 A CB 1.929 21.113 19.000 0.306 0.000 1.307 166 A HN 0.012 nan 8.150 nan 0.000 0.408 167 V N 1.605 121.609 119.914 0.150 0.000 2.540 167 V HA 0.539 4.659 4.120 0.000 0.000 0.302 167 V C -0.976 175.181 176.094 0.105 0.000 1.035 167 V CA -0.426 61.867 62.300 -0.012 0.000 0.873 167 V CB 1.517 33.076 31.823 -0.439 0.000 0.992 167 V HN 0.910 nan 8.190 nan 0.000 0.428 168 H N 7.343 126.336 119.070 -0.128 0.000 2.539 168 H HA 0.358 4.914 4.556 0.000 0.000 0.247 168 H C -2.567 172.810 175.328 0.083 0.000 1.363 168 H CA -1.854 54.203 56.048 0.014 0.000 1.371 168 H CB 1.438 31.218 29.762 0.030 0.000 1.438 168 H HN 0.558 nan 8.280 nan 0.000 0.523 169 P HA -0.017 nan 4.420 nan 0.000 0.282 169 P C -0.098 176.985 177.300 -0.362 0.000 1.249 169 P CA -0.301 62.741 63.100 -0.097 0.000 0.806 169 P CB 1.475 33.047 31.700 -0.214 0.000 0.984 170 H N 2.986 121.662 119.070 -0.657 0.000 2.897 170 H HA -0.072 4.484 4.556 0.000 0.000 0.347 170 H C 1.389 176.282 175.328 -0.726 0.000 1.068 170 H CA 0.794 56.023 56.048 -1.366 0.000 1.426 170 H CB 0.588 29.791 29.762 -0.931 0.000 1.410 170 H HN 0.601 nan 8.280 nan 0.000 0.597 171 H N 3.219 121.885 119.070 -0.673 0.000 2.460 171 H HA -0.092 4.464 4.556 0.000 0.000 0.297 171 H C 1.675 176.984 175.328 -0.033 0.000 1.103 171 H CA 1.578 57.464 56.048 -0.270 0.000 1.292 171 H CB -0.234 29.355 29.762 -0.288 0.000 1.376 171 H HN 0.528 nan 8.280 nan 0.000 0.531 172 A N 1.069 123.766 122.820 -0.204 0.000 2.172 172 A HA 0.076 4.396 4.320 0.000 0.000 0.216 172 A C 2.070 179.626 177.584 -0.047 0.000 1.154 172 A CA 1.014 52.994 52.037 -0.096 0.000 0.701 172 A CB -0.516 18.355 19.000 -0.215 0.000 0.789 172 A HN 0.513 nan 8.150 nan 0.000 0.465 173 L N -0.456 120.761 121.223 -0.009 0.000 2.567 173 L HA 0.106 4.446 4.340 0.000 0.000 0.225 173 L C -0.102 176.860 176.870 0.153 0.000 1.119 173 L CA -0.193 54.680 54.840 0.056 0.000 0.871 173 L CB 0.165 42.287 42.059 0.104 0.000 1.036 173 L HN 0.033 nan 8.230 nan 0.000 0.459 174 V N 1.359 121.365 119.914 0.153 0.000 2.405 174 V HA 0.203 4.324 4.120 0.000 0.000 0.264 174 V C 0.510 176.638 176.094 0.057 0.000 1.048 174 V CA -0.029 62.383 62.300 0.188 0.000 0.966 174 V CB 0.336 32.271 31.823 0.187 0.000 1.015 174 V HN 0.384 nan 8.190 nan 0.000 0.477 175 T N -0.004 114.532 114.554 -0.029 0.000 2.887 175 T HA 0.414 4.764 4.350 0.000 0.000 0.292 175 T C 0.779 175.417 174.700 -0.103 0.000 1.087 175 T CA -0.499 61.563 62.100 -0.064 0.000 1.009 175 T CB 2.095 70.912 68.868 -0.086 0.000 1.203 175 T HN 0.521 nan 8.240 nan 0.000 0.518 176 E N 0.514 120.665 120.200 -0.081 0.000 2.085 176 E HA -0.255 4.095 4.350 0.000 0.000 0.194 176 E C 1.810 178.330 176.600 -0.134 0.000 0.994 176 E CA 2.013 58.362 56.400 -0.085 0.000 0.801 176 E CB -0.054 29.610 29.700 -0.060 0.000 0.743 176 E HN 0.854 nan 8.360 nan 0.000 0.453 177 E N 0.023 120.132 120.200 -0.152 0.000 2.106 177 E HA -0.148 4.202 4.350 0.000 0.000 0.192 177 E C 2.047 178.457 176.600 -0.317 0.000 0.984 177 E CA 0.980 57.270 56.400 -0.184 0.000 0.806 177 E CB -0.252 29.361 29.700 -0.145 0.000 0.750 177 E HN 0.261 nan 8.360 nan 0.000 0.458 178 A N 1.580 124.136 122.820 -0.440 0.000 1.898 178 A HA -0.073 4.247 4.320 0.000 0.000 0.216 178 A C 2.515 179.350 177.584 -1.247 0.000 1.181 178 A CA 1.379 52.877 52.037 -0.898 0.000 0.620 178 A CB -0.739 17.706 19.000 -0.925 0.000 0.819 178 A HN 0.191 nan 8.150 nan 0.000 0.442 179 V N -0.068 119.458 119.914 -0.646 0.000 2.407 179 V HA -0.239 3.882 4.120 0.000 0.000 0.248 179 V C 3.041 179.050 176.094 -0.142 0.000 1.055 179 V CA 1.828 64.005 62.300 -0.205 0.000 1.049 179 V CB -1.199 30.623 31.823 -0.001 0.000 0.662 179 V HN 0.609 nan 8.190 nan 0.000 0.455 180 A N 0.543 123.254 122.820 -0.182 0.000 1.940 180 A HA -0.114 4.206 4.320 0.000 0.000 0.219 180 A C 2.404 179.921 177.584 -0.112 0.000 1.176 180 A CA 1.995 53.966 52.037 -0.110 0.000 0.631 180 A CB -1.132 17.804 19.000 -0.107 0.000 0.814 180 A HN 0.531 nan 8.150 nan 0.000 0.446 181 G N -1.470 107.188 108.800 -0.237 0.000 2.402 181 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 181 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 181 G C 1.355 176.237 174.900 -0.030 0.000 1.162 181 G CA 0.869 45.856 45.100 -0.188 0.000 0.777 181 G HN 0.590 nan 8.290 nan 0.000 0.539 182 W N 0.941 122.259 121.300 0.030 0.000 2.402 182 W HA 0.122 4.782 4.660 0.000 0.000 0.286 182 W C 2.499 179.036 176.519 0.030 0.000 1.221 182 W CA 0.410 57.781 57.345 0.042 0.000 1.257 182 W CB -0.565 28.923 29.460 0.047 0.000 1.120 182 W HN 0.117 nan 8.180 nan 0.000 0.551 183 R N 0.715 121.336 120.500 0.202 0.000 2.092 183 R HA -0.110 4.231 4.340 0.000 0.000 0.231 183 R C 1.937 178.289 176.300 0.085 0.000 1.119 183 R CA 1.065 57.235 56.100 0.116 0.000 0.970 183 R CB -1.073 29.264 30.300 0.061 0.000 0.864 183 R HN 0.241 nan 8.270 nan 0.000 0.440 184 K N 0.965 121.405 120.400 0.067 0.000 2.211 184 K HA -0.106 4.214 4.320 0.000 0.000 0.204 184 K C 1.372 178.013 176.600 0.068 0.000 1.047 184 K CA 1.281 57.598 56.287 0.049 0.000 0.935 184 K CB 0.116 32.634 32.500 0.030 0.000 0.728 184 K HN 0.065 nan 8.250 nan 0.000 0.452 185 R N -0.781 119.781 120.500 0.104 0.000 2.359 185 R HA 0.088 4.428 4.340 0.000 0.000 0.231 185 R C 0.591 176.951 176.300 0.099 0.000 0.913 185 R CA 0.503 56.666 56.100 0.105 0.000 1.075 185 R CB 0.602 30.987 30.300 0.142 0.000 1.087 185 R HN 0.373 nan 8.270 nan 0.000 0.515 186 G N 2.021 110.878 108.800 0.096 0.000 2.249 186 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 186 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 186 G C 0.033 174.996 174.900 0.106 0.000 1.036 186 G CA 0.113 45.264 45.100 0.085 0.000 0.824 186 G HN 0.192 nan 8.290 nan 0.000 0.504 187 L N -1.046 120.260 121.223 0.137 0.000 2.399 187 L HA 0.662 5.002 4.340 0.000 0.000 0.266 187 L C 0.609 177.573 176.870 0.155 0.000 1.114 187 L CA -1.157 53.772 54.840 0.149 0.000 0.804 187 L CB 0.993 43.141 42.059 0.149 0.000 1.146 187 L HN 0.131 nan 8.230 nan 0.000 0.451 188 F N 2.284 122.233 119.950 -0.002 0.000 2.411 188 F HA 0.398 4.925 4.527 0.000 0.000 0.355 188 F C -0.226 175.553 175.800 -0.035 0.000 1.117 188 F CA -0.487 57.493 58.000 -0.034 0.000 1.139 188 F CB 0.994 39.937 39.000 -0.095 0.000 1.120 188 F HN -0.030 nan 8.300 nan 0.000 0.493 189 V N 7.102 126.905 119.914 -0.185 0.000 2.370 189 V HA 0.423 4.543 4.120 0.000 0.000 0.279 189 V C -0.613 175.390 176.094 -0.151 0.000 1.029 189 V CA -0.752 61.468 62.300 -0.133 0.000 0.870 189 V CB 1.181 32.964 31.823 -0.067 0.000 0.984 189 V HN 0.525 nan 8.190 nan 0.000 0.451 190 V N 4.299 124.151 119.914 -0.102 0.000 2.409 190 V HA 0.756 4.876 4.120 0.000 0.000 0.290 190 V C 0.405 176.445 176.094 -0.090 0.000 1.017 190 V CA -0.548 61.673 62.300 -0.132 0.000 0.841 190 V CB 1.456 33.103 31.823 -0.294 0.000 1.003 190 V HN 0.963 nan 8.190 nan 0.000 0.426 191 A N 6.067 128.864 122.820 -0.038 0.000 2.279 191 A HA 0.980 5.300 4.320 0.000 0.000 0.303 191 A C -0.594 177.017 177.584 0.044 0.000 1.108 191 A CA -0.474 51.537 52.037 -0.044 0.000 0.830 191 A CB 1.094 20.059 19.000 -0.059 0.000 1.106 191 A HN 1.161 nan 8.150 nan 0.000 0.493 192 W N -0.685 120.567 121.300 -0.080 0.000 3.248 192 W HA 0.549 5.209 4.660 0.000 0.000 0.311 192 W C -1.904 174.526 176.519 -0.148 0.000 1.258 192 W CA -0.629 56.637 57.345 -0.133 0.000 1.191 192 W CB 0.617 29.974 29.460 -0.172 0.000 1.389 192 W HN 0.536 nan 8.180 nan 0.000 0.561 193 T N 2.326 116.887 114.554 0.011 0.000 2.788 193 T HA 0.374 4.724 4.350 0.000 0.000 0.296 193 T C -0.381 174.282 174.700 -0.061 0.000 1.009 193 T CA -0.352 61.784 62.100 0.060 0.000 0.949 193 T CB 1.455 70.315 68.868 -0.013 0.000 0.946 193 T HN 0.290 nan 8.240 nan 0.000 0.453 194 V N 5.150 124.999 119.914 -0.109 0.000 2.353 194 V HA 0.271 4.391 4.120 0.000 0.000 0.264 194 V C 0.559 176.581 176.094 -0.119 0.000 1.049 194 V CA -0.566 61.612 62.300 -0.203 0.000 0.896 194 V CB 0.364 32.082 31.823 -0.176 0.000 1.025 194 V HN 0.788 nan 8.190 nan 0.000 0.475 195 N N 3.211 121.836 118.700 -0.125 0.000 2.177 195 N HA 0.172 4.912 4.740 0.000 0.000 0.218 195 N C 0.137 175.608 175.510 -0.066 0.000 1.182 195 N CA -0.058 52.954 53.050 -0.064 0.000 0.882 195 N CB 1.198 39.668 38.487 -0.028 0.000 1.052 195 N HN 0.696 nan 8.380 nan 0.000 0.519 196 E N 0.242 120.382 120.200 -0.100 0.000 2.238 196 E HA 0.139 4.489 4.350 0.000 0.000 0.267 196 E C 0.447 177.003 176.600 -0.075 0.000 0.887 196 E CA -0.426 55.928 56.400 -0.078 0.000 0.769 196 E CB 2.541 32.191 29.700 -0.083 0.000 1.187 196 E HN 0.090 nan 8.360 nan 0.000 0.416 197 E N 2.718 122.887 120.200 -0.051 0.000 2.077 197 E HA -0.186 4.164 4.350 0.000 0.000 0.193 197 E C 1.698 178.271 176.600 -0.046 0.000 0.989 197 E CA 1.699 58.073 56.400 -0.043 0.000 0.800 197 E CB -0.149 29.533 29.700 -0.030 0.000 0.746 197 E HN 0.760 nan 8.360 nan 0.000 0.452 198 G N 0.800 109.574 108.800 -0.044 0.000 2.459 198 G HA2 -0.360 3.601 3.960 0.000 0.000 0.217 198 G HA3 -0.360 3.601 3.960 0.000 0.000 0.217 198 G C 1.549 176.419 174.900 -0.051 0.000 1.183 198 G CA 1.094 46.170 45.100 -0.040 0.000 0.776 198 G HN 0.371 nan 8.290 nan 0.000 0.552 199 E N 0.917 121.070 120.200 -0.078 0.000 2.106 199 E HA 0.085 4.435 4.350 0.000 0.000 0.192 199 E C 2.653 179.192 176.600 -0.102 0.000 0.984 199 E CA 1.390 57.727 56.400 -0.106 0.000 0.806 199 E CB -0.562 29.012 29.700 -0.210 0.000 0.750 199 E HN 0.290 nan 8.360 nan 0.000 0.458 200 A N 0.911 123.671 122.820 -0.099 0.000 1.902 200 A HA -0.184 4.136 4.320 0.000 0.000 0.217 200 A C 2.195 179.747 177.584 -0.053 0.000 1.181 200 A CA 1.663 53.653 52.037 -0.078 0.000 0.623 200 A CB -0.451 18.510 19.000 -0.066 0.000 0.818 200 A HN 0.211 nan 8.150 nan 0.000 0.443 201 R N -1.143 119.330 120.500 -0.045 0.000 2.115 201 R HA -0.026 4.314 4.340 0.000 0.000 0.226 201 R C 2.435 178.717 176.300 -0.029 0.000 1.100 201 R CA 1.039 57.119 56.100 -0.033 0.000 0.980 201 R CB -0.288 29.995 30.300 -0.028 0.000 0.875 201 R HN 0.582 nan 8.270 nan 0.000 0.445 202 R N 1.324 121.806 120.500 -0.030 0.000 2.075 202 R HA -0.078 4.262 4.340 0.000 0.000 0.232 202 R C 2.163 178.453 176.300 -0.016 0.000 1.126 202 R CA 1.161 57.249 56.100 -0.021 0.000 0.963 202 R CB -0.179 30.111 30.300 -0.016 0.000 0.858 202 R HN 0.155 nan 8.270 nan 0.000 0.435 203 L N 0.615 121.825 121.223 -0.021 0.000 2.056 203 L HA -0.170 4.170 4.340 0.000 0.000 0.207 203 L C 2.450 179.308 176.870 -0.019 0.000 1.078 203 L CA 1.082 55.915 54.840 -0.013 0.000 0.749 203 L CB -0.374 41.672 42.059 -0.023 0.000 0.901 203 L HN 0.263 nan 8.230 nan 0.000 0.433 204 L N -0.354 120.852 121.223 -0.029 0.000 2.141 204 L HA -0.144 4.196 4.340 0.000 0.000 0.209 204 L C 2.790 179.643 176.870 -0.028 0.000 1.094 204 L CA 0.867 55.688 54.840 -0.032 0.000 0.763 204 L CB -0.698 41.341 42.059 -0.032 0.000 0.908 204 L HN 0.245 nan 8.230 nan 0.000 0.437 205 A N -0.064 122.742 122.820 -0.023 0.000 2.067 205 A HA -0.088 4.232 4.320 0.000 0.000 0.219 205 A C 2.105 179.677 177.584 -0.019 0.000 1.158 205 A CA 1.058 53.083 52.037 -0.020 0.000 0.661 205 A CB -0.432 18.557 19.000 -0.018 0.000 0.801 205 A HN 0.412 nan 8.150 nan 0.000 0.452 206 L N -1.403 119.811 121.223 -0.015 0.000 2.591 206 L HA 0.183 4.523 4.340 0.000 0.000 0.228 206 L C 1.550 178.412 176.870 -0.013 0.000 1.133 206 L CA 0.543 55.377 54.840 -0.011 0.000 0.880 206 L CB -0.154 41.907 42.059 0.003 0.000 1.033 206 L HN 0.568 nan 8.230 nan 0.000 0.450 207 G N 0.353 109.138 108.800 -0.026 0.000 2.132 207 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 207 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 207 G C -0.033 174.825 174.900 -0.069 0.000 1.000 207 G CA -0.441 44.633 45.100 -0.042 0.000 0.693 207 G HN 0.096 nan 8.290 nan 0.000 0.515 208 L N 0.750 121.934 121.223 -0.065 0.000 2.482 208 L HA 0.289 4.629 4.340 0.000 0.000 0.273 208 L C 1.465 178.210 176.870 -0.209 0.000 1.228 208 L CA 0.839 55.613 54.840 -0.110 0.000 0.827 208 L CB 0.473 42.492 42.059 -0.067 0.000 1.099 208 L HN 0.216 nan 8.230 nan 0.000 0.494 209 D N 0.644 120.811 120.400 -0.389 0.000 2.367 209 D HA 0.207 4.847 4.640 0.000 0.000 0.207 209 D C 0.556 176.652 176.300 -0.340 0.000 1.034 209 D CA 0.659 54.275 54.000 -0.640 0.000 0.861 209 D CB 0.859 40.578 40.800 -1.801 0.000 0.943 209 D HN 0.606 nan 8.370 nan 0.000 0.515 210 G N 0.257 108.959 108.800 -0.164 0.000 2.632 210 G HA2 0.534 4.494 3.960 0.000 0.000 0.292 210 G HA3 0.534 4.494 3.960 0.000 0.000 0.292 210 G C -1.854 173.045 174.900 -0.001 0.000 1.465 210 G CA -0.678 44.427 45.100 0.008 0.000 0.824 210 G HN 0.006 nan 8.290 nan 0.000 0.509 211 L N 0.873 122.111 121.223 0.025 0.000 2.436 211 L HA 0.578 4.918 4.340 0.000 0.000 0.268 211 L C -0.643 176.252 176.870 0.041 0.000 0.974 211 L CA -0.789 54.059 54.840 0.014 0.000 0.826 211 L CB 2.489 44.541 42.059 -0.011 0.000 1.291 211 L HN 0.373 nan 8.230 nan 0.000 0.406 212 I N 2.027 122.629 120.570 0.052 0.000 2.339 212 I HA 0.684 4.854 4.170 0.000 0.000 0.290 212 I C 0.361 176.498 176.117 0.034 0.000 0.994 212 I CA -0.187 61.149 61.300 0.061 0.000 1.191 212 I CB 1.800 39.843 38.000 0.071 0.000 1.343 212 I HN 0.683 nan 8.210 nan 0.000 0.458 213 G N 3.516 112.348 108.800 0.053 0.000 2.690 213 G HA2 0.281 4.241 3.960 0.000 0.000 0.291 213 G HA3 0.281 4.241 3.960 0.000 0.000 0.291 213 G C -0.474 174.484 174.900 0.096 0.000 1.403 213 G CA -0.353 44.772 45.100 0.042 0.000 0.864 213 G HN 0.469 nan 8.290 nan 0.000 0.480 214 D N -0.361 120.093 120.400 0.091 0.000 2.347 214 D HA 0.055 4.695 4.640 0.000 0.000 0.213 214 D C 0.733 177.052 176.300 0.032 0.000 0.985 214 D CA 0.644 54.697 54.000 0.087 0.000 0.879 214 D CB 0.463 41.319 40.800 0.093 0.000 0.919 214 D HN 0.227 nan 8.370 nan 0.000 0.526 215 R N 0.553 121.063 120.500 0.018 0.000 2.358 215 R HA 0.245 4.585 4.340 0.000 0.000 0.309 215 R C -1.933 174.366 176.300 -0.002 0.000 1.026 215 R CA -1.503 54.598 56.100 0.002 0.000 0.909 215 R CB 1.970 32.268 30.300 -0.004 0.000 1.153 215 R HN -0.165 nan 8.270 nan 0.000 0.515 216 P HA -0.273 nan 4.420 nan 0.000 0.216 216 P C 1.147 178.443 177.300 -0.007 0.000 1.150 216 P CA 1.186 64.281 63.100 -0.007 0.000 0.843 216 P CB 0.290 31.983 31.700 -0.012 0.000 0.787 217 E N -0.163 120.033 120.200 -0.007 0.000 2.160 217 E HA -0.135 4.216 4.350 0.000 0.000 0.195 217 E C 1.780 178.374 176.600 -0.009 0.000 0.991 217 E CA 1.472 57.868 56.400 -0.007 0.000 0.810 217 E CB -1.343 28.353 29.700 -0.006 0.000 0.742 217 E HN 0.113 nan 8.360 nan 0.000 0.466 218 V N 1.560 121.467 119.914 -0.012 0.000 2.453 218 V HA -0.176 3.944 4.120 0.000 0.000 0.247 218 V C 2.557 178.640 176.094 -0.018 0.000 1.048 218 V CA 1.284 63.573 62.300 -0.018 0.000 1.049 218 V CB -0.422 31.386 31.823 -0.025 0.000 0.672 218 V HN 0.205 nan 8.190 nan 0.000 0.457 219 L N -1.070 120.145 121.223 -0.013 0.000 2.162 219 L HA -0.027 4.313 4.340 0.000 0.000 0.205 219 L C 2.378 179.243 176.870 -0.008 0.000 1.086 219 L CA 0.866 55.699 54.840 -0.011 0.000 0.778 219 L CB -0.554 41.502 42.059 -0.004 0.000 0.928 219 L HN 0.255 nan 8.230 nan 0.000 0.446 220 L N 0.777 121.997 121.223 -0.006 0.000 1.997 220 L HA -0.198 4.142 4.340 0.000 0.000 0.216 220 L C -0.028 176.840 176.870 -0.003 0.000 1.074 220 L CA 1.735 56.573 54.840 -0.003 0.000 0.763 220 L CB -1.816 40.242 42.059 -0.002 0.000 0.890 220 L HN 0.316 nan 8.230 nan 0.000 0.434 221 P HA -0.041 nan 4.420 nan 0.000 0.237 221 P C 0.293 177.588 177.300 -0.008 0.000 1.178 221 P CA 0.615 63.711 63.100 -0.006 0.000 0.766 221 P CB 0.023 31.718 31.700 -0.007 0.000 0.876 222 L N 0.233 121.450 121.223 -0.010 0.000 2.410 222 L HA 0.444 4.785 4.340 0.000 0.000 0.273 222 L C 1.083 177.947 176.870 -0.010 0.000 1.152 222 L CA 0.610 55.443 54.840 -0.013 0.000 0.855 222 L CB -0.064 41.986 42.059 -0.016 0.000 1.129 222 L HN 0.136 nan 8.230 nan 0.000 0.463 223 G N 1.798 110.590 108.800 -0.013 0.000 2.798 223 G HA2 0.352 4.312 3.960 0.000 0.000 0.167 223 G HA3 0.352 4.312 3.960 0.000 0.000 0.167 223 G C 0.003 174.898 174.900 -0.009 0.000 1.082 223 G CA -0.293 44.800 45.100 -0.012 0.000 0.905 223 G HN 1.284 nan 8.290 nan 0.000 0.514 224 G N 0.000 108.794 108.800 -0.010 0.000 5.446 224 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 224 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 224 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925