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 1jj2_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.870 175.800 0.117 0.000 0.967 10 F CA 0.000 58.069 58.000 0.115 0.000 1.383 10 F CB 0.000 39.072 39.000 0.120 0.000 1.145 11 H N 2.324 120.613 119.070 -1.302 0.000 2.190 11 H HA 0.238 4.794 4.556 -0.000 0.000 0.357 11 H C 1.203 176.316 175.328 -0.358 0.000 1.993 11 H CA 1.050 56.661 56.048 -0.728 0.000 1.395 11 H CB -0.056 29.139 29.762 -0.945 0.000 1.620 11 H HN 0.754 nan 8.280 nan 0.000 0.530 12 E N -1.916 117.945 120.200 -0.566 0.000 5.086 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.187 12 E C 0.848 177.317 176.600 -0.218 0.000 1.056 12 E CA 1.623 57.749 56.400 -0.456 0.000 2.105 12 E CB -0.724 28.558 29.700 -0.696 0.000 1.787 12 E HN 0.567 nan 8.360 nan 0.000 0.445 13 M N -0.538 118.956 119.600 -0.177 0.000 2.346 13 M HA 0.230 4.710 4.480 -0.000 0.000 0.280 13 M C 1.242 177.563 176.300 0.034 0.000 1.075 13 M CA 0.334 55.605 55.300 -0.048 0.000 0.989 13 M CB 0.580 33.166 32.600 -0.024 0.000 1.447 13 M HN 0.067 nan 8.290 nan 0.000 0.511 14 R N 0.880 121.379 120.500 -0.002 0.000 2.469 14 R HA 0.167 4.507 4.340 -0.000 0.000 0.250 14 R C 0.039 176.318 176.300 -0.036 0.000 0.909 14 R CA 0.164 56.278 56.100 0.024 0.000 1.050 14 R CB 0.823 31.191 30.300 0.114 0.000 1.256 14 R HN 0.539 nan 8.270 nan 0.000 0.550 15 E N 2.444 122.618 120.200 -0.044 0.000 2.289 15 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 15 E C -2.425 174.068 176.600 -0.178 0.000 1.032 15 E CA -2.151 54.214 56.400 -0.059 0.000 0.854 15 E CB 0.520 30.221 29.700 0.003 0.000 1.046 15 E HN -0.182 nan 8.360 nan 0.000 0.409 16 P HA -0.078 nan 4.420 nan 0.000 0.271 16 P C -0.749 176.038 177.300 -0.856 0.000 1.228 16 P CA 0.227 62.964 63.100 -0.604 0.000 0.797 16 P CB 0.386 31.633 31.700 -0.755 0.000 0.914 17 R N -0.435 119.613 120.500 -0.754 0.000 2.709 17 R HA 0.505 4.845 4.340 -0.000 0.000 0.270 17 R C -1.498 174.673 176.300 -0.216 0.000 1.038 17 R CA -0.867 54.970 56.100 -0.438 0.000 0.872 17 R CB 0.515 30.706 30.300 -0.182 0.000 1.259 17 R HN 0.185 nan 8.270 nan 0.000 0.473 18 I N 1.538 122.117 120.570 0.015 0.000 2.371 18 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 18 I C -0.078 176.042 176.117 0.005 0.000 1.028 18 I CA -0.059 61.282 61.300 0.068 0.000 1.345 18 I CB 1.363 39.465 38.000 0.170 0.000 1.407 18 I HN 0.600 nan 8.210 nan 0.000 0.501 19 E N 9.227 129.404 120.200 -0.040 0.000 2.207 19 E HA 0.245 4.595 4.350 -0.000 0.000 0.250 19 E C -1.035 175.536 176.600 -0.048 0.000 0.890 19 E CA -0.695 55.675 56.400 -0.051 0.000 0.749 19 E CB 0.826 30.461 29.700 -0.108 0.000 1.193 19 E HN 0.606 nan 8.360 nan 0.000 0.423 20 K N -0.224 120.157 120.400 -0.031 0.000 7.484 20 K HA -0.143 4.177 4.320 -0.000 0.000 0.590 20 K C -1.828 174.727 176.600 -0.074 0.000 2.588 20 K CA 0.344 56.600 56.287 -0.051 0.000 2.018 20 K CB -0.958 31.510 32.500 -0.052 0.000 2.133 20 K HN 0.157 nan 8.250 nan 0.000 0.239 21 V N 3.036 122.886 119.914 -0.106 0.000 2.482 21 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 21 V C -0.393 175.570 176.094 -0.217 0.000 1.026 21 V CA -0.910 61.299 62.300 -0.151 0.000 0.856 21 V CB 1.876 33.628 31.823 -0.118 0.000 1.001 21 V HN 0.543 nan 8.190 nan 0.000 0.424 22 V N 5.863 125.651 119.914 -0.209 0.000 2.348 22 V HA 0.338 4.458 4.120 -0.000 0.000 0.270 22 V C 0.139 176.106 176.094 -0.211 0.000 1.037 22 V CA -0.571 61.612 62.300 -0.195 0.000 0.872 22 V CB 1.585 33.317 31.823 -0.151 0.000 1.002 22 V HN 0.735 nan 8.190 nan 0.000 0.464 23 V N 3.483 123.253 119.914 -0.241 0.000 2.333 23 V HA 0.631 4.750 4.120 -0.000 0.000 0.274 23 V C -0.246 175.803 176.094 -0.075 0.000 1.028 23 V CA -0.179 61.996 62.300 -0.208 0.000 0.851 23 V CB 0.915 32.532 31.823 -0.342 0.000 1.000 23 V HN 0.984 nan 8.190 nan 0.000 0.456 24 H N 6.186 125.167 119.070 -0.148 0.000 2.717 24 H HA 0.596 5.152 4.556 -0.000 0.000 0.366 24 H C -1.718 173.556 175.328 -0.091 0.000 1.132 24 H CA -1.441 54.540 56.048 -0.111 0.000 1.180 24 H CB 2.319 32.017 29.762 -0.107 0.000 1.678 24 H HN 0.702 nan 8.280 nan 0.000 0.537 25 M N 3.713 122.875 119.600 -0.730 0.000 2.131 25 M HA 0.236 4.716 4.480 -0.000 0.000 0.345 25 M C 0.588 176.448 176.300 -0.734 0.000 1.060 25 M CA -0.715 54.204 55.300 -0.635 0.000 1.011 25 M CB 1.483 33.912 32.600 -0.284 0.000 1.328 25 M HN 0.834 nan 8.290 nan 0.000 0.396 26 G N 4.851 113.124 108.800 -0.878 0.000 2.852 26 G HA2 0.324 4.284 3.960 -0.000 0.000 0.280 26 G HA3 0.324 4.284 3.960 -0.000 0.000 0.280 26 G C 0.276 175.076 174.900 -0.167 0.000 0.731 26 G CA -0.242 44.710 45.100 -0.247 0.000 2.037 26 G HN 0.648 nan 8.290 nan 0.000 0.560 27 I N 0.440 120.891 120.570 -0.198 0.000 3.394 27 I HA 0.352 4.522 4.170 -0.000 0.000 0.264 27 I C 1.570 177.514 176.117 -0.288 0.000 1.184 27 I CA -0.371 60.776 61.300 -0.255 0.000 0.890 27 I CB 0.866 38.689 38.000 -0.295 0.000 1.619 27 I HN 0.286 nan 8.210 nan 0.000 0.820 28 G N -0.133 108.342 108.800 -0.541 0.000 3.993 28 G HA2 0.459 4.419 3.960 -0.000 0.000 0.294 28 G HA3 0.459 4.419 3.960 -0.000 0.000 0.294 28 G C -0.421 174.272 174.900 -0.344 0.000 1.043 28 G CA 0.068 44.951 45.100 -0.363 0.000 0.839 28 G HN 0.862 nan 8.290 nan 0.000 0.516 36 N N 0.455 119.163 118.700 0.013 0.000 2.405 36 N HA -0.191 4.549 4.740 -0.000 0.000 0.189 36 N C 1.470 176.979 175.510 -0.002 0.000 1.021 36 N CA 2.197 55.250 53.050 0.006 0.000 0.891 36 N CB -0.674 37.819 38.487 0.010 0.000 0.955 36 N HN 1.106 nan 8.380 nan 0.000 0.443 37 A N 0.955 123.769 122.820 -0.009 0.000 1.972 37 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 37 A C 2.128 179.697 177.584 -0.024 0.000 1.169 37 A CA 1.198 53.222 52.037 -0.022 0.000 0.635 37 A CB -0.554 18.420 19.000 -0.044 0.000 0.810 37 A HN 0.444 nan 8.150 nan 0.000 0.446 38 E N 0.397 120.584 120.200 -0.023 0.000 2.065 38 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 38 E C 1.487 178.078 176.600 -0.014 0.000 1.016 38 E CA 1.443 57.830 56.400 -0.021 0.000 0.818 38 E CB -0.391 29.299 29.700 -0.017 0.000 0.749 38 E HN 0.612 nan 8.360 nan 0.000 0.453 39 D N 0.814 121.209 120.400 -0.008 0.000 2.192 39 D HA -0.240 4.400 4.640 -0.000 0.000 0.189 39 D C 2.195 178.496 176.300 0.002 0.000 1.007 39 D CA 1.911 55.910 54.000 -0.003 0.000 0.859 39 D CB -0.591 40.208 40.800 -0.001 0.000 0.936 39 D HN 0.435 nan 8.370 nan 0.000 0.447 40 I N -1.572 118.999 120.570 0.001 0.000 2.394 40 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 40 I C 2.540 178.667 176.117 0.017 0.000 1.136 40 I CA 0.895 62.200 61.300 0.010 0.000 1.425 40 I CB -0.514 37.490 38.000 0.007 0.000 1.079 40 I HN -0.073 nan 8.210 nan 0.000 0.425 41 L N 1.661 122.886 121.223 0.002 0.000 2.083 41 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 41 L C 2.811 179.683 176.870 0.003 0.000 1.083 41 L CA 1.546 56.385 54.840 -0.002 0.000 0.752 41 L CB -0.900 41.139 42.059 -0.032 0.000 0.899 41 L HN 0.435 nan 8.230 nan 0.000 0.433 42 G N -0.513 108.287 108.800 0.000 0.000 2.422 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 42 G C 1.402 176.313 174.900 0.019 0.000 1.146 42 G CA 0.521 45.623 45.100 0.002 0.000 0.769 42 G HN 0.435 nan 8.290 nan 0.000 0.547 43 E N -0.369 119.848 120.200 0.028 0.000 2.170 43 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 43 E C 2.281 178.921 176.600 0.067 0.000 0.981 43 E CA 0.020 56.443 56.400 0.038 0.000 0.830 43 E CB 0.015 29.732 29.700 0.028 0.000 0.775 43 E HN 0.456 nan 8.360 nan 0.000 0.470 44 I N 1.537 122.163 120.570 0.092 0.000 2.493 44 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 44 I C 2.160 178.454 176.117 0.295 0.000 1.160 44 I CA 1.540 62.943 61.300 0.173 0.000 1.445 44 I CB 0.058 38.182 38.000 0.207 0.000 1.086 44 I HN 0.197 nan 8.210 nan 0.000 0.433 45 T N -3.338 111.316 114.554 0.168 0.000 3.111 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.236 45 T C 1.447 176.192 174.700 0.075 0.000 0.984 45 T CA 0.626 62.792 62.100 0.110 0.000 1.195 45 T CB 0.528 69.340 68.868 -0.094 0.000 0.929 45 T HN 0.362 nan 8.240 nan 0.000 0.431 46 G N 1.459 110.280 108.800 0.036 0.000 2.227 46 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.168 46 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.168 46 G C -0.211 174.693 174.900 0.005 0.000 1.006 46 G CA 0.040 45.156 45.100 0.026 0.000 0.684 46 G HN 1.028 nan 8.290 nan 0.000 0.489 47 Q N -0.234 119.560 119.800 -0.010 0.000 2.391 47 Q HA 0.730 5.070 4.340 -0.000 0.000 0.279 47 Q C 0.084 176.070 176.000 -0.024 0.000 1.028 47 Q CA -1.282 54.511 55.803 -0.017 0.000 0.836 47 Q CB 1.057 29.781 28.738 -0.024 0.000 1.414 47 Q HN 0.188 nan 8.270 nan 0.000 0.397 48 M N 2.172 121.761 119.600 -0.019 0.000 2.199 48 M HA 0.029 4.509 4.480 -0.000 0.000 0.346 48 M C -2.045 174.238 176.300 -0.028 0.000 1.120 48 M CA -0.190 55.099 55.300 -0.020 0.000 0.932 48 M CB -0.389 32.201 32.600 -0.016 0.000 1.724 48 M HN 0.512 nan 8.290 nan 0.000 0.465 49 P HA 0.459 nan 4.420 nan 0.000 0.283 49 P C -1.183 176.103 177.300 -0.024 0.000 1.271 49 P CA -0.646 62.436 63.100 -0.030 0.000 0.841 49 P CB 1.075 32.758 31.700 -0.028 0.000 1.122 50 V N 2.243 122.144 119.914 -0.022 0.000 2.555 50 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 50 V C 0.386 176.475 176.094 -0.009 0.000 1.038 50 V CA -0.899 61.391 62.300 -0.017 0.000 0.887 50 V CB 1.669 33.480 31.823 -0.021 0.000 0.991 50 V HN 0.477 nan 8.190 nan 0.000 0.434 51 R N 2.262 122.757 120.500 -0.009 0.000 2.811 51 R HA 0.208 4.548 4.340 -0.000 0.000 0.265 51 R C -0.143 176.157 176.300 -0.000 0.000 1.026 51 R CA 0.146 56.243 56.100 -0.005 0.000 1.142 51 R CB 0.026 30.321 30.300 -0.008 0.000 1.027 51 R HN 0.663 nan 8.270 nan 0.000 0.465 52 T N 3.406 117.964 114.554 0.006 0.000 3.064 52 T HA 0.229 4.579 4.350 -0.000 0.000 0.367 52 T C 0.026 174.727 174.700 0.001 0.000 1.202 52 T CA -0.623 61.483 62.100 0.011 0.000 1.133 52 T CB 0.784 69.684 68.868 0.053 0.000 1.074 52 T HN 0.216 nan 8.240 nan 0.000 0.519 53 K N 1.657 122.053 120.400 -0.007 0.000 2.180 53 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 53 K C 0.170 176.766 176.600 -0.007 0.000 1.014 53 K CA -0.513 55.769 56.287 -0.007 0.000 0.913 53 K CB 0.663 33.157 32.500 -0.009 0.000 1.008 53 K HN 0.569 nan 8.250 nan 0.000 0.490 54 A N 1.662 124.479 122.820 -0.005 0.000 2.384 54 A HA 0.489 4.809 4.320 -0.000 0.000 0.312 54 A C -1.029 176.554 177.584 -0.002 0.000 1.113 54 A CA -0.809 51.226 52.037 -0.003 0.000 0.779 54 A CB 1.048 20.049 19.000 0.001 0.000 1.307 54 A HN 0.614 nan 8.150 nan 0.000 0.436 55 K N 0.921 121.320 120.400 -0.002 0.000 2.203 55 K HA 0.710 5.030 4.320 -0.000 0.000 0.251 55 K C -0.932 175.672 176.600 0.006 0.000 0.944 55 K CA -0.634 55.653 56.287 0.000 0.000 0.829 55 K CB 1.549 34.046 32.500 -0.004 0.000 1.125 55 K HN 0.790 nan 8.250 nan 0.000 0.430 56 R N -0.153 120.352 120.500 0.009 0.000 0.959 56 R HA -0.110 4.230 4.340 -0.000 0.000 0.432 56 R C -1.073 175.239 176.300 0.021 0.000 1.366 56 R CA 0.216 56.324 56.100 0.013 0.000 1.194 56 R CB -0.964 29.343 30.300 0.011 0.000 3.435 56 R HN 0.658 nan 8.270 nan 0.000 0.516 57 T N 2.503 117.072 114.554 0.025 0.000 2.806 57 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 57 T C -0.211 174.512 174.700 0.038 0.000 0.966 57 T CA -0.499 61.623 62.100 0.037 0.000 1.060 57 T CB 1.289 70.179 68.868 0.036 0.000 0.927 57 T HN 0.290 nan 8.240 nan 0.000 0.485 58 V N 1.839 121.785 119.914 0.052 0.000 3.188 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 58 V C 1.470 177.602 176.094 0.063 0.000 1.232 58 V CA -0.779 61.550 62.300 0.047 0.000 1.043 58 V CB 2.042 33.889 31.823 0.039 0.000 1.068 58 V HN 0.894 nan 8.190 nan 0.000 0.439 59 G N 0.641 109.466 108.800 0.042 0.000 2.475 59 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 59 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 59 G C 0.622 175.561 174.900 0.065 0.000 1.125 59 G CA 1.048 46.169 45.100 0.034 0.000 0.755 59 G HN 0.936 nan 8.290 nan 0.000 0.565 60 E N -0.057 120.194 120.200 0.086 0.000 3.187 60 E HA 0.150 4.500 4.350 -0.000 0.000 0.297 60 E C 0.276 177.008 176.600 0.220 0.000 1.515 60 E CA -0.770 55.702 56.400 0.120 0.000 1.641 60 E CB -1.181 28.572 29.700 0.089 0.000 1.314 60 E HN 0.436 nan 8.360 nan 0.000 0.462 61 F N 1.187 121.151 119.950 0.024 0.000 3.054 61 F HA -0.289 4.238 4.527 -0.000 0.000 0.264 61 F C -0.185 175.632 175.800 0.029 0.000 0.956 61 F CA 0.343 58.357 58.000 0.023 0.000 0.882 61 F CB -0.266 38.748 39.000 0.023 0.000 0.841 61 F HN 0.302 nan 8.300 nan 0.000 0.720 62 D N 1.556 122.098 120.400 0.236 0.000 2.514 62 D HA 0.255 4.895 4.640 -0.000 0.000 0.267 62 D C 0.888 177.252 176.300 0.106 0.000 1.165 62 D CA -0.246 53.825 54.000 0.118 0.000 0.958 62 D CB -0.183 40.664 40.800 0.079 0.000 0.992 62 D HN 0.435 nan 8.370 nan 0.000 0.506 63 I N -0.997 119.649 120.570 0.128 0.000 3.708 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.302 63 I C 1.096 177.248 176.117 0.059 0.000 1.255 63 I CA -0.540 60.819 61.300 0.098 0.000 1.362 63 I CB 0.043 38.122 38.000 0.132 0.000 1.100 63 I HN -0.058 nan 8.210 nan 0.000 0.434 64 R N 2.962 123.488 120.500 0.043 0.000 2.458 64 R HA -0.052 4.288 4.340 -0.000 0.000 0.303 64 R C 1.138 177.446 176.300 0.014 0.000 1.013 64 R CA 0.345 56.456 56.100 0.019 0.000 1.026 64 R CB 0.663 30.959 30.300 -0.006 0.000 0.948 64 R HN 0.461 nan 8.270 nan 0.000 0.417 65 E N 3.300 123.507 120.200 0.012 0.000 2.004 65 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 65 E C 0.279 176.880 176.600 0.002 0.000 0.985 65 E CA 1.032 57.437 56.400 0.008 0.000 0.832 65 E CB -0.263 29.441 29.700 0.007 0.000 0.787 65 E HN 0.769 nan 8.360 nan 0.000 0.466 66 G N 1.425 110.225 108.800 -0.000 0.000 2.356 66 G HA2 0.277 4.237 3.960 -0.000 0.000 0.273 66 G HA3 0.277 4.237 3.960 -0.000 0.000 0.273 66 G C -1.183 173.713 174.900 -0.005 0.000 1.213 66 G CA 0.241 45.339 45.100 -0.004 0.000 0.955 66 G HN 0.465 nan 8.290 nan 0.000 0.454 67 D N 1.650 122.046 120.400 -0.006 0.000 2.795 67 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 67 D C -3.300 172.996 176.300 -0.007 0.000 1.278 67 D CA -1.723 52.272 54.000 -0.009 0.000 0.839 67 D CB 1.072 41.866 40.800 -0.010 0.000 1.700 67 D HN 0.080 nan 8.370 nan 0.000 0.549 68 P HA 0.308 nan 4.420 nan 0.000 0.266 68 P C 0.152 177.448 177.300 -0.008 0.000 1.215 68 P CA -0.047 63.050 63.100 -0.006 0.000 0.763 68 P CB 0.513 32.211 31.700 -0.004 0.000 0.806 69 I N 2.636 123.196 120.570 -0.017 0.000 3.578 69 I HA 0.407 4.577 4.170 -0.000 0.000 0.321 69 I C 0.583 176.668 176.117 -0.053 0.000 1.510 69 I CA -0.145 61.129 61.300 -0.043 0.000 1.002 69 I CB 0.614 38.596 38.000 -0.031 0.000 1.427 69 I HN 0.530 nan 8.210 nan 0.000 0.575 70 G N 1.389 110.165 108.800 -0.039 0.000 2.359 70 G HA2 0.511 4.471 3.960 -0.000 0.000 0.314 70 G HA3 0.511 4.471 3.960 -0.000 0.000 0.314 70 G C -1.911 172.989 174.900 0.000 0.000 1.364 70 G CA -0.092 44.981 45.100 -0.044 0.000 0.978 70 G HN 0.316 nan 8.290 nan 0.000 0.615 71 A N -0.266 122.549 122.820 -0.009 0.000 2.532 71 A HA 1.041 5.361 4.320 -0.000 0.000 0.290 71 A C -0.320 177.298 177.584 0.057 0.000 1.143 71 A CA 0.194 52.240 52.037 0.015 0.000 0.728 71 A CB 2.079 21.066 19.000 -0.021 0.000 1.317 71 A HN 1.800 nan 8.150 nan 0.000 0.414 72 K N -0.796 119.628 120.400 0.039 0.000 2.509 72 K HA 0.821 5.141 4.320 -0.000 0.000 0.266 72 K C -1.892 174.687 176.600 -0.035 0.000 0.987 72 K CA -0.797 55.512 56.287 0.036 0.000 0.868 72 K CB 2.189 34.708 32.500 0.033 0.000 1.421 72 K HN 0.552 nan 8.250 nan 0.000 0.444 73 V N 1.157 121.025 119.914 -0.077 0.000 2.655 73 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 73 V C -0.889 175.119 176.094 -0.143 0.000 1.082 73 V CA -0.731 61.503 62.300 -0.110 0.000 0.899 73 V CB 1.761 33.500 31.823 -0.140 0.000 1.014 73 V HN 0.969 nan 8.190 nan 0.000 0.429 74 T N 3.741 118.228 114.554 -0.112 0.000 2.733 74 T HA 0.796 5.146 4.350 -0.000 0.000 0.294 74 T C -0.590 174.045 174.700 -0.109 0.000 0.956 74 T CA -0.454 61.579 62.100 -0.112 0.000 0.987 74 T CB 0.704 69.526 68.868 -0.076 0.000 0.920 74 T HN 0.370 nan 8.240 nan 0.000 0.470 75 L N 3.447 124.589 121.223 -0.135 0.000 2.325 75 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 75 L C 0.581 177.415 176.870 -0.061 0.000 1.023 75 L CA -1.057 53.719 54.840 -0.106 0.000 0.811 75 L CB 1.730 43.693 42.059 -0.159 0.000 1.249 75 L HN 0.561 nan 8.230 nan 0.000 0.431 76 R N 1.601 122.082 120.500 -0.030 0.000 2.744 76 R HA 0.455 4.795 4.340 -0.000 0.000 0.279 76 R C -0.973 175.332 176.300 0.008 0.000 0.977 76 R CA -0.800 55.294 56.100 -0.009 0.000 0.906 76 R CB 2.025 32.321 30.300 -0.007 0.000 1.197 76 R HN 0.725 nan 8.270 nan 0.000 0.463 77 D N 0.864 121.276 120.400 0.020 0.000 3.775 77 D HA -0.245 4.395 4.640 -0.000 0.000 0.161 77 D C 0.831 177.154 176.300 0.037 0.000 1.031 77 D CA 1.559 55.576 54.000 0.029 0.000 1.081 77 D CB -0.260 40.553 40.800 0.021 0.000 0.557 77 D HN 0.730 nan 8.370 nan 0.000 0.607 78 E N 0.099 120.318 120.200 0.032 0.000 2.058 78 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 78 E C 2.160 178.787 176.600 0.046 0.000 0.997 78 E CA 1.304 57.725 56.400 0.035 0.000 0.801 78 E CB -0.159 29.557 29.700 0.027 0.000 0.746 78 E HN 0.350 nan 8.360 nan 0.000 0.450 79 M N 0.286 119.909 119.600 0.038 0.000 2.260 79 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 79 M C 2.288 178.630 176.300 0.069 0.000 1.066 79 M CA 1.234 56.560 55.300 0.043 0.000 1.082 79 M CB -0.831 31.777 32.600 0.012 0.000 1.388 79 M HN 0.145 nan 8.290 nan 0.000 0.419 80 A N -0.280 122.576 122.820 0.061 0.000 1.935 80 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 80 A C 2.063 179.742 177.584 0.159 0.000 1.178 80 A CA 0.828 52.917 52.037 0.087 0.000 0.640 80 A CB -0.278 18.751 19.000 0.049 0.000 0.825 80 A HN 0.503 nan 8.150 nan 0.000 0.447 81 E N 0.233 120.498 120.200 0.108 0.000 2.016 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 81 E C 1.743 178.386 176.600 0.072 0.000 0.985 81 E CA 1.164 57.612 56.400 0.081 0.000 0.802 81 E CB -0.293 29.429 29.700 0.037 0.000 0.762 81 E HN 0.647 nan 8.360 nan 0.000 0.448 82 E N -0.039 120.200 120.200 0.065 0.000 2.339 82 E HA -0.214 4.136 4.350 -0.000 0.000 0.201 82 E C 1.624 178.276 176.600 0.087 0.000 1.015 82 E CA 0.770 57.200 56.400 0.050 0.000 0.841 82 E CB -0.127 29.605 29.700 0.052 0.000 0.754 82 E HN 0.221 nan 8.360 nan 0.000 0.508 83 F N 0.327 120.280 119.950 0.005 0.000 2.274 83 F HA 0.072 4.599 4.527 -0.000 0.000 0.288 83 F C 1.816 177.641 175.800 0.042 0.000 1.069 83 F CA 0.491 58.502 58.000 0.018 0.000 1.343 83 F CB 0.027 39.036 39.000 0.015 0.000 1.089 83 F HN -0.147 nan 8.300 nan 0.000 0.517 84 L N 0.436 121.771 121.223 0.187 0.000 2.362 84 L HA -0.162 4.178 4.340 -0.000 0.000 0.219 84 L C 1.647 178.500 176.870 -0.029 0.000 1.134 84 L CA 0.898 55.810 54.840 0.121 0.000 0.807 84 L CB -0.626 41.565 42.059 0.219 0.000 0.927 84 L HN 0.275 nan 8.230 nan 0.000 0.447 85 Q N -0.601 119.155 119.800 -0.073 0.000 2.452 85 Q HA -0.063 4.277 4.340 -0.000 0.000 0.214 85 Q C 1.152 177.082 176.000 -0.117 0.000 0.966 85 Q CA 1.195 56.926 55.803 -0.121 0.000 0.964 85 Q CB 0.043 28.702 28.738 -0.131 0.000 0.992 85 Q HN 0.623 nan 8.270 nan 0.000 0.517 86 T N -6.675 107.784 114.554 -0.159 0.000 3.200 86 T HA 0.251 4.601 4.350 -0.000 0.000 0.259 86 T C 1.594 176.185 174.700 -0.182 0.000 0.855 86 T CA 0.247 62.248 62.100 -0.165 0.000 0.865 86 T CB -0.210 68.539 68.868 -0.198 0.000 1.270 86 T HN 0.113 nan 8.240 nan 0.000 0.563 87 A N 2.295 124.964 122.820 -0.252 0.000 1.840 87 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 87 A C 2.194 179.828 177.584 0.083 0.000 1.198 87 A CA 1.273 53.269 52.037 -0.068 0.000 0.608 87 A CB -1.054 17.940 19.000 -0.010 0.000 0.839 87 A HN 0.415 nan 8.150 nan 0.000 0.443 88 L N -0.328 120.900 121.223 0.008 0.000 1.997 88 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 88 L C -0.376 176.396 176.870 -0.164 0.000 1.074 88 L CA 2.025 56.754 54.840 -0.186 0.000 0.763 88 L CB -1.815 40.199 42.059 -0.074 0.000 0.890 88 L HN 0.236 nan 8.230 nan 0.000 0.434 89 P HA -0.181 nan 4.420 nan 0.000 0.218 89 P C 1.483 178.754 177.300 -0.048 0.000 1.146 89 P CA 1.359 64.426 63.100 -0.055 0.000 0.813 89 P CB 0.004 31.683 31.700 -0.035 0.000 0.778 90 L N -2.724 118.479 121.223 -0.033 0.000 2.612 90 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 90 L C 0.914 177.796 176.870 0.021 0.000 1.140 90 L CA -0.427 54.418 54.840 0.009 0.000 0.896 90 L CB -0.434 41.651 42.059 0.044 0.000 1.065 90 L HN -0.083 nan 8.230 nan 0.000 0.447 91 A N -0.208 122.564 122.820 -0.080 0.000 2.413 91 A HA 0.609 4.929 4.320 -0.000 0.000 0.307 91 A C 0.158 177.671 177.584 -0.118 0.000 1.087 91 A CA -0.500 51.465 52.037 -0.119 0.000 0.750 91 A CB 1.496 20.207 19.000 -0.482 0.000 1.296 91 A HN 0.221 nan 8.150 nan 0.000 0.423 92 E N 0.921 121.084 120.200 -0.062 0.000 2.419 92 E HA 0.234 4.584 4.350 -0.000 0.000 0.197 92 E C 0.029 176.608 176.600 -0.035 0.000 0.920 92 E CA -0.446 55.928 56.400 -0.044 0.000 1.085 92 E CB -0.325 29.368 29.700 -0.011 0.000 1.084 92 E HN 0.598 nan 8.360 nan 0.000 0.490 93 L N 1.403 122.628 121.223 0.003 0.000 2.594 93 L HA -0.081 4.259 4.340 -0.000 0.000 0.323 93 L C 0.206 177.110 176.870 0.057 0.000 1.306 93 L CA 0.640 55.506 54.840 0.043 0.000 0.841 93 L CB -0.135 41.975 42.059 0.085 0.000 1.055 93 L HN 0.367 nan 8.230 nan 0.000 0.565 94 A N -0.029 122.868 122.820 0.129 0.000 2.452 94 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 94 A C -0.345 177.386 177.584 0.245 0.000 1.010 94 A CA -0.213 51.980 52.037 0.260 0.000 0.613 94 A CB 0.315 19.369 19.000 0.091 0.000 1.363 94 A HN 1.062 nan 8.150 nan 0.000 0.463 95 T N -1.618 113.081 114.554 0.242 0.000 0.541 95 T HA 0.232 4.582 4.350 -0.000 0.000 0.774 95 T C 1.377 176.208 174.700 0.218 0.000 0.992 95 T CA 1.801 63.980 62.100 0.133 0.000 4.077 95 T CB -1.900 66.977 68.868 0.015 0.000 2.303 95 T HN 3.026 nan 8.240 nan 0.000 0.398 96 S N -0.114 115.687 115.700 0.169 0.000 2.062 96 S HA -0.502 3.968 4.470 -0.000 0.000 0.214 96 S C 1.252 175.962 174.600 0.183 0.000 1.117 96 S CA 2.349 60.636 58.200 0.144 0.000 1.732 96 S CB -1.810 61.448 63.200 0.097 0.000 2.356 96 S HN 1.701 nan 8.310 nan 0.000 0.584 97 Q N 0.497 120.432 119.800 0.226 0.000 2.329 97 Q HA 0.399 4.739 4.340 -0.000 0.000 0.208 97 Q C -0.599 175.483 176.000 0.136 0.000 0.934 97 Q CA -0.161 55.743 55.803 0.168 0.000 0.951 97 Q CB -0.082 28.743 28.738 0.145 0.000 1.017 97 Q HN 0.673 nan 8.270 nan 0.000 0.490 98 F N -0.173 119.847 119.950 0.117 0.000 2.470 98 F HA 0.283 4.810 4.527 -0.000 0.000 0.329 98 F C 0.491 176.360 175.800 0.115 0.000 1.072 98 F CA -1.054 57.034 58.000 0.146 0.000 0.989 98 F CB 1.376 40.430 39.000 0.089 0.000 1.193 98 F HN -0.036 nan 8.300 nan 0.000 0.481 99 D N 0.520 121.078 120.400 0.263 0.000 2.363 99 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 99 D C 0.174 176.575 176.300 0.169 0.000 1.236 99 D CA 0.374 54.475 54.000 0.167 0.000 0.927 99 D CB 0.714 41.589 40.800 0.125 0.000 1.150 99 D HN 0.485 nan 8.370 nan 0.000 0.458 100 D N -1.139 119.327 120.400 0.110 0.000 2.349 100 D HA 0.041 4.681 4.640 -0.000 0.000 0.215 100 D C 0.583 176.932 176.300 0.081 0.000 1.016 100 D CA 0.581 54.634 54.000 0.089 0.000 0.870 100 D CB 0.363 41.202 40.800 0.066 0.000 0.917 100 D HN 0.195 nan 8.370 nan 0.000 0.524 101 T N -1.009 113.597 114.554 0.087 0.000 3.092 101 T HA 0.380 4.730 4.350 -0.000 0.000 0.258 101 T C 1.313 176.063 174.700 0.083 0.000 1.031 101 T CA 0.163 62.303 62.100 0.067 0.000 0.925 101 T CB 0.836 69.733 68.868 0.049 0.000 1.036 101 T HN 0.213 nan 8.240 nan 0.000 0.544 102 G N 2.149 111.039 108.800 0.150 0.000 2.165 102 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 102 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 102 G C -0.281 174.801 174.900 0.304 0.000 1.035 102 G CA -0.460 44.775 45.100 0.226 0.000 0.744 102 G HN 0.568 nan 8.290 nan 0.000 0.501 103 N N -0.901 117.957 118.700 0.262 0.000 2.525 103 N HA 0.902 5.642 4.740 -0.000 0.000 0.288 103 N C -0.539 175.079 175.510 0.180 0.000 1.242 103 N CA -0.552 52.613 53.050 0.192 0.000 0.905 103 N CB 1.369 39.877 38.487 0.036 0.000 1.258 103 N HN 0.667 nan 8.380 nan 0.000 0.551 104 F N -2.287 117.537 119.950 -0.211 0.000 2.704 104 F HA 0.506 5.033 4.527 -0.000 0.000 0.312 104 F C -1.399 174.306 175.800 -0.158 0.000 1.108 104 F CA -0.939 56.816 58.000 -0.408 0.000 1.005 104 F CB 1.138 39.419 39.000 -1.198 0.000 1.277 104 F HN 0.297 nan 8.300 nan 0.000 0.445 105 S N 3.394 119.009 115.700 -0.141 0.000 2.502 105 S HA 0.883 5.353 4.470 -0.000 0.000 0.304 105 S C -1.193 173.451 174.600 0.074 0.000 1.097 105 S CA -0.514 57.588 58.200 -0.164 0.000 1.045 105 S CB 0.883 63.995 63.200 -0.145 0.000 1.019 105 S HN 0.968 nan 8.310 nan 0.000 0.481 106 F N 1.747 121.675 119.950 -0.036 0.000 2.629 106 F HA 0.986 5.513 4.527 -0.000 0.000 0.316 106 F C 0.214 176.034 175.800 0.034 0.000 1.081 106 F CA -0.194 57.830 58.000 0.041 0.000 0.954 106 F CB 0.904 39.974 39.000 0.117 0.000 1.337 106 F HN 1.020 nan 8.300 nan 0.000 0.474 129 D N 4.001 124.342 120.400 -0.099 0.000 2.181 129 D HA 0.618 5.258 4.640 -0.000 0.000 0.248 129 D C -0.823 175.355 176.300 -0.203 0.000 1.020 129 D CA -0.225 53.703 54.000 -0.120 0.000 0.891 129 D CB 3.061 43.852 40.800 -0.015 0.000 1.187 129 D HN 0.242 nan 8.370 nan 0.000 0.443 130 V N 1.876 121.543 119.914 -0.411 0.000 2.498 130 V HA 0.201 4.321 4.120 -0.000 0.000 0.283 130 V C -0.282 175.442 176.094 -0.617 0.000 1.015 130 V CA -0.592 61.398 62.300 -0.516 0.000 0.867 130 V CB 1.736 33.158 31.823 -0.669 0.000 1.025 130 V HN 0.562 nan 8.190 nan 0.000 0.441 131 T N 3.181 117.499 114.554 -0.395 0.000 2.902 131 T HA 0.718 5.068 4.350 -0.000 0.000 0.283 131 T C -0.329 174.143 174.700 -0.379 0.000 1.009 131 T CA -0.689 61.176 62.100 -0.392 0.000 1.051 131 T CB 2.186 70.895 68.868 -0.265 0.000 0.999 131 T HN 0.262 nan 8.240 nan 0.000 0.474 132 V N 2.893 122.492 119.914 -0.525 0.000 2.376 132 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 132 V C 0.015 175.979 176.094 -0.218 0.000 1.015 132 V CA -0.968 61.110 62.300 -0.370 0.000 0.834 132 V CB 1.179 32.714 31.823 -0.480 0.000 1.001 132 V HN 0.940 nan 8.190 nan 0.000 0.428 133 N N 4.989 123.616 118.700 -0.122 0.000 2.419 133 N HA 0.602 5.342 4.740 -0.000 0.000 0.264 133 N C -1.141 174.327 175.510 -0.070 0.000 1.031 133 N CA -0.521 52.472 53.050 -0.095 0.000 0.951 133 N CB 0.836 39.255 38.487 -0.114 0.000 1.101 133 N HN 0.576 nan 8.380 nan 0.000 0.488 134 L N 3.371 124.569 121.223 -0.043 0.000 2.346 134 L HA 0.750 5.090 4.340 -0.000 0.000 0.274 134 L C -0.340 176.426 176.870 -0.173 0.000 1.007 134 L CA -0.784 54.020 54.840 -0.059 0.000 0.818 134 L CB 1.829 43.936 42.059 0.079 0.000 1.284 134 L HN 0.284 nan 8.230 nan 0.000 0.424 135 V N 2.050 121.818 119.914 -0.243 0.000 3.258 135 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 135 V C -1.506 174.446 176.094 -0.237 0.000 1.489 135 V CA -0.753 61.378 62.300 -0.282 0.000 1.062 135 V CB 2.929 34.431 31.823 -0.535 0.000 1.116 135 V HN 0.881 nan 8.190 nan 0.000 0.464 136 R N 2.117 122.504 120.500 -0.188 0.000 2.668 136 R HA 0.580 4.920 4.340 -0.000 0.000 0.279 136 R C -2.182 174.123 176.300 0.008 0.000 0.976 136 R CA -1.529 54.481 56.100 -0.149 0.000 0.978 136 R CB 0.523 30.658 30.300 -0.274 0.000 1.133 136 R HN 0.420 nan 8.270 nan 0.000 0.484 137 P HA -0.285 nan 4.420 nan 0.000 0.233 137 P C 0.795 178.175 177.300 0.133 0.000 1.146 137 P CA 2.312 65.455 63.100 0.072 0.000 0.931 137 P CB -0.070 31.659 31.700 0.048 0.000 0.777 138 G N -3.207 105.732 108.800 0.232 0.000 3.678 138 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.287 138 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.287 138 G C 0.632 175.648 174.900 0.195 0.000 1.280 138 G CA -0.266 44.933 45.100 0.166 0.000 1.118 138 G HN 0.181 nan 8.290 nan 0.000 0.563 139 Y N 0.963 121.300 120.300 0.063 0.000 2.314 139 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 139 Y C 2.663 178.576 175.900 0.022 0.000 1.129 139 Y CA 1.037 59.163 58.100 0.043 0.000 1.201 139 Y CB 0.020 38.493 38.460 0.022 0.000 0.999 139 Y HN 0.324 nan 8.280 nan 0.000 0.541 140 R N -0.294 120.223 120.500 0.027 0.000 2.154 140 R HA -0.176 4.164 4.340 -0.000 0.000 0.248 140 R C 1.810 178.042 176.300 -0.113 0.000 1.155 140 R CA 1.704 57.774 56.100 -0.050 0.000 0.979 140 R CB -0.574 29.726 30.300 -0.001 0.000 0.869 140 R HN 0.294 nan 8.270 nan 0.000 0.452 141 V N 0.606 120.463 119.914 -0.095 0.000 2.546 141 V HA -0.236 3.884 4.120 -0.000 0.000 0.254 141 V C 2.050 178.059 176.094 -0.141 0.000 1.076 141 V CA 1.986 64.229 62.300 -0.095 0.000 1.087 141 V CB -0.403 31.380 31.823 -0.066 0.000 0.674 141 V HN 0.577 nan 8.190 nan 0.000 0.470 142 A N -1.939 120.728 122.820 -0.254 0.000 2.390 142 A HA 0.193 4.512 4.320 -0.000 0.000 0.232 142 A C 1.788 179.201 177.584 -0.286 0.000 1.233 142 A CA 0.031 51.902 52.037 -0.277 0.000 0.907 142 A CB 0.129 18.914 19.000 -0.357 0.000 0.967 142 A HN 0.310 nan 8.150 nan 0.000 0.512 143 K N 0.368 120.606 120.400 -0.269 0.000 2.402 143 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 143 K C 0.557 177.100 176.600 -0.096 0.000 1.077 143 K CA 0.059 56.240 56.287 -0.177 0.000 1.051 143 K CB 0.542 32.944 32.500 -0.164 0.000 0.907 143 K HN 0.759 nan 8.250 nan 0.000 0.554 144 R N 0.327 120.774 120.500 -0.088 0.000 2.541 144 R HA 0.279 4.619 4.340 -0.000 0.000 0.263 144 R C 0.048 176.319 176.300 -0.048 0.000 1.112 144 R CA -0.518 55.549 56.100 -0.055 0.000 1.170 144 R CB 0.485 30.757 30.300 -0.048 0.000 1.167 144 R HN -0.319 nan 8.270 nan 0.000 0.582 145 D N 0.311 120.690 120.400 -0.036 0.000 2.144 145 D HA -0.029 4.611 4.640 -0.000 0.000 0.207 145 D C -0.171 176.112 176.300 -0.029 0.000 0.970 145 D CA 1.293 55.274 54.000 -0.030 0.000 0.853 145 D CB 0.060 40.846 40.800 -0.023 0.000 1.007 145 D HN 0.391 nan 8.370 nan 0.000 0.469 146 K N 0.695 121.079 120.400 -0.027 0.000 2.298 146 K HA 0.476 4.796 4.320 -0.000 0.000 0.280 146 K C 0.521 177.104 176.600 -0.028 0.000 1.032 146 K CA 0.126 56.398 56.287 -0.025 0.000 0.958 146 K CB 1.093 33.580 32.500 -0.021 0.000 0.978 146 K HN 0.034 nan 8.250 nan 0.000 0.472 147 A N 1.486 124.291 122.820 -0.026 0.000 2.744 147 A HA -0.233 4.087 4.320 -0.000 0.000 0.300 147 A C 0.657 178.220 177.584 -0.035 0.000 1.512 147 A CA 1.052 53.072 52.037 -0.027 0.000 0.851 147 A CB -2.475 16.510 19.000 -0.025 0.000 0.987 147 A HN 0.875 nan 8.150 nan 0.000 0.507 148 S N -1.475 114.200 115.700 -0.041 0.000 2.580 148 S HA 0.531 5.001 4.470 -0.000 0.000 0.261 148 S C 0.177 174.747 174.600 -0.051 0.000 1.366 148 S CA 0.747 58.914 58.200 -0.055 0.000 0.996 148 S CB 0.947 64.111 63.200 -0.061 0.000 0.902 148 S HN 1.221 nan 8.310 nan 0.000 0.566 149 R N -0.582 119.880 120.500 -0.063 0.000 2.664 149 R HA 0.437 4.777 4.340 -0.000 0.000 0.266 149 R C -1.259 175.008 176.300 -0.055 0.000 1.046 149 R CA -0.182 55.888 56.100 -0.049 0.000 0.885 149 R CB 1.948 32.224 30.300 -0.040 0.000 1.254 149 R HN 0.797 nan 8.270 nan 0.000 0.465 150 S N 3.301 118.981 115.700 -0.033 0.000 2.528 150 S HA 0.324 4.794 4.470 -0.000 0.000 0.277 150 S C 0.281 174.885 174.600 0.006 0.000 1.297 150 S CA -0.639 57.550 58.200 -0.019 0.000 1.052 150 S CB 0.279 63.478 63.200 -0.002 0.000 0.917 150 S HN 0.383 nan 8.310 nan 0.000 0.492 151 I N 6.777 127.366 120.570 0.033 0.000 2.662 151 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 151 I C -1.826 174.351 176.117 0.100 0.000 1.161 151 I CA -2.126 59.231 61.300 0.095 0.000 1.415 151 I CB -0.454 37.662 38.000 0.194 0.000 1.385 151 I HN 0.471 nan 8.210 nan 0.000 0.552 152 P HA 0.004 nan 4.420 nan 0.000 0.266 152 P C 1.193 178.556 177.300 0.104 0.000 1.193 152 P CA 0.151 63.301 63.100 0.083 0.000 0.770 152 P CB 0.385 32.128 31.700 0.073 0.000 0.836 153 T N 0.537 115.136 114.554 0.075 0.000 2.699 153 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 153 T C 1.306 176.051 174.700 0.074 0.000 1.036 153 T CA 1.442 63.583 62.100 0.068 0.000 1.147 153 T CB -0.579 68.318 68.868 0.049 0.000 0.862 153 T HN 0.237 nan 8.240 nan 0.000 0.446 154 K N 0.729 121.178 120.400 0.083 0.000 2.057 154 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 154 K C 2.198 178.869 176.600 0.117 0.000 1.049 154 K CA 1.569 57.908 56.287 0.087 0.000 0.931 154 K CB -0.810 31.742 32.500 0.087 0.000 0.714 154 K HN 0.558 nan 8.250 nan 0.000 0.440 155 H N 0.634 119.729 119.070 0.043 0.000 2.547 155 H HA 0.156 4.712 4.556 -0.000 0.000 0.266 155 H C -0.084 175.275 175.328 0.052 0.000 0.988 155 H CA 0.004 56.081 56.048 0.048 0.000 1.147 155 H CB 0.231 30.022 29.762 0.049 0.000 1.365 155 H HN -0.077 nan 8.280 nan 0.000 0.589 156 R N 0.228 120.753 120.500 0.042 0.000 2.649 156 R HA 0.154 4.494 4.340 -0.000 0.000 0.270 156 R C -0.614 175.661 176.300 -0.041 0.000 1.105 156 R CA -0.867 55.241 56.100 0.013 0.000 1.193 156 R CB 0.564 30.894 30.300 0.051 0.000 1.120 156 R HN 0.151 nan 8.270 nan 0.000 0.561 157 L N 2.136 123.337 121.223 -0.037 0.000 2.264 157 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 157 L C -0.627 176.250 176.870 0.012 0.000 1.044 157 L CA -0.226 54.593 54.840 -0.035 0.000 0.807 157 L CB 0.806 42.834 42.059 -0.053 0.000 1.192 157 L HN 0.434 nan 8.230 nan 0.000 0.425 158 N N 5.624 124.334 118.700 0.015 0.000 2.493 158 N HA 0.388 5.128 4.740 -0.000 0.000 0.275 158 N C -1.949 173.587 175.510 0.043 0.000 1.186 158 N CA -1.183 51.885 53.050 0.030 0.000 0.978 158 N CB 0.453 38.951 38.487 0.017 0.000 1.184 158 N HN 0.377 nan 8.380 nan 0.000 0.487 159 P HA -0.199 nan 4.420 nan 0.000 0.215 159 P C 0.600 177.859 177.300 -0.069 0.000 1.157 159 P CA 1.639 64.771 63.100 0.053 0.000 0.874 159 P CB 0.136 31.871 31.700 0.058 0.000 0.790 160 A N 0.239 123.021 122.820 -0.063 0.000 1.845 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 160 A C 1.987 179.534 177.584 -0.062 0.000 1.195 160 A CA 2.098 54.080 52.037 -0.090 0.000 0.616 160 A CB -1.616 17.352 19.000 -0.053 0.000 0.832 160 A HN 0.119 nan 8.150 nan 0.000 0.443 161 D N 0.132 120.522 120.400 -0.016 0.000 2.315 161 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 161 D C 1.918 178.245 176.300 0.044 0.000 0.977 161 D CA 1.282 55.290 54.000 0.013 0.000 0.894 161 D CB -0.173 40.634 40.800 0.011 0.000 0.910 161 D HN 0.494 nan 8.370 nan 0.000 0.490 162 A N 0.484 123.325 122.820 0.036 0.000 1.871 162 A HA -0.025 4.295 4.320 -0.000 0.000 0.211 162 A C 2.525 180.146 177.584 0.062 0.000 1.207 162 A CA 0.433 52.541 52.037 0.119 0.000 0.620 162 A CB -0.614 18.505 19.000 0.199 0.000 0.860 162 A HN 0.097 nan 8.150 nan 0.000 0.450 163 V N 0.597 120.395 119.914 -0.194 0.000 2.278 163 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 163 V C 3.044 179.060 176.094 -0.131 0.000 1.062 163 V CA 2.211 64.308 62.300 -0.338 0.000 1.038 163 V CB -1.479 30.061 31.823 -0.470 0.000 0.646 163 V HN 0.615 nan 8.190 nan 0.000 0.447 164 A N -0.080 122.705 122.820 -0.057 0.000 1.849 164 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 164 A C 2.110 179.723 177.584 0.047 0.000 1.202 164 A CA 2.303 54.336 52.037 -0.005 0.000 0.629 164 A CB -0.889 18.127 19.000 0.025 0.000 0.834 164 A HN 0.529 nan 8.150 nan 0.000 0.447 165 F N 0.904 120.847 119.950 -0.012 0.000 2.043 165 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 165 F C 2.043 177.863 175.800 0.033 0.000 1.118 165 F CA 2.133 60.145 58.000 0.020 0.000 1.202 165 F CB -0.477 38.545 39.000 0.037 0.000 0.965 165 F HN 0.230 nan 8.300 nan 0.000 0.482 166 I N 0.142 120.632 120.570 -0.132 0.000 2.163 166 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 166 I C 2.509 178.519 176.117 -0.177 0.000 1.081 166 I CA 1.866 63.036 61.300 -0.218 0.000 1.353 166 I CB -0.920 37.088 38.000 0.012 0.000 1.054 166 I HN 0.266 nan 8.210 nan 0.000 0.407 167 E N 0.779 120.905 120.200 -0.123 0.000 2.187 167 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 167 E C 1.734 178.274 176.600 -0.099 0.000 1.004 167 E CA 1.403 57.738 56.400 -0.107 0.000 0.813 167 E CB -0.029 29.606 29.700 -0.109 0.000 0.736 167 E HN 0.288 nan 8.360 nan 0.000 0.468 168 S N -0.214 115.414 115.700 -0.120 0.000 2.859 168 S HA 0.032 4.502 4.470 -0.000 0.000 0.245 168 S C -0.555 173.970 174.600 -0.124 0.000 1.008 168 S CA 0.219 58.355 58.200 -0.107 0.000 1.089 168 S CB -0.141 63.011 63.200 -0.080 0.000 0.798 168 S HN 0.161 nan 8.310 nan 0.000 0.477 169 T N 2.031 116.536 114.554 -0.082 0.000 3.999 169 T HA 0.242 4.592 4.350 -0.000 0.000 0.222 169 T C -1.435 173.452 174.700 0.311 0.000 0.996 169 T CA -0.447 61.696 62.100 0.071 0.000 1.598 169 T CB -0.227 68.535 68.868 -0.177 0.000 0.762 169 T HN 0.296 nan 8.240 nan 0.000 0.632 170 Y N 0.862 121.102 120.300 -0.100 0.000 3.535 170 Y HA -0.150 4.400 4.550 -0.000 0.000 0.220 170 Y C 0.398 176.251 175.900 -0.078 0.000 1.477 170 Y CA 0.578 58.632 58.100 -0.076 0.000 1.658 170 Y CB -2.209 36.213 38.460 -0.063 0.000 1.552 170 Y HN 0.898 nan 8.280 nan 0.000 0.596 171 D N -3.441 116.963 120.400 0.007 0.000 3.547 171 D HA 0.650 5.290 4.640 -0.000 0.000 0.364 171 D C -1.461 174.807 176.300 -0.054 0.000 1.541 171 D CA -0.443 53.541 54.000 -0.026 0.000 0.860 171 D CB 0.867 41.648 40.800 -0.031 0.000 1.458 171 D HN 0.004 nan 8.370 nan 0.000 0.531 172 V N 0.321 120.198 119.914 -0.062 0.000 3.049 172 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 172 V C 0.637 176.684 176.094 -0.078 0.000 1.148 172 V CA -0.425 61.834 62.300 -0.068 0.000 0.990 172 V CB 1.488 33.277 31.823 -0.057 0.000 1.039 172 V HN 0.850 nan 8.190 nan 0.000 0.430 173 E N 2.337 122.482 120.200 -0.090 0.000 4.456 173 E HA 0.047 4.397 4.350 -0.000 0.000 0.581 173 E C 0.495 177.054 176.600 -0.068 0.000 0.549 173 E CA -0.211 56.124 56.400 -0.109 0.000 3.939 173 E CB -0.311 29.307 29.700 -0.137 0.000 2.250 173 E HN 0.274 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.876 119.914 -0.064 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556