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 2xlo_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYEKKK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.776 175.800 -0.039 0.000 0.967 2 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 2 F CB 0.000 38.956 39.000 -0.073 0.000 1.145 3 A N 2.389 125.290 122.820 0.136 0.000 1.930 3 A HA 0.081 4.402 4.320 0.001 0.000 0.217 3 A C 0.705 178.324 177.584 0.058 0.000 1.175 3 A CA 1.381 53.457 52.037 0.066 0.000 0.627 3 A CB -0.009 19.019 19.000 0.046 0.000 0.815 3 A HN 0.580 nan 8.150 nan 0.000 0.443 4 K N -2.080 118.360 120.400 0.067 0.000 2.482 4 K HA 0.378 4.699 4.320 0.001 0.000 0.257 4 K C -2.397 174.207 176.600 0.007 0.000 0.969 4 K CA -2.069 54.233 56.287 0.025 0.000 0.842 4 K CB 2.063 34.566 32.500 0.005 0.000 1.359 4 K HN -0.239 nan 8.250 nan 0.000 0.441 5 P HA -0.209 nan 4.420 nan 0.000 0.216 5 P C 0.414 177.646 177.300 -0.114 0.000 1.153 5 P CA 1.516 64.569 63.100 -0.079 0.000 0.858 5 P CB 0.299 31.942 31.700 -0.095 0.000 0.789 6 E N -0.362 119.789 120.200 -0.081 0.000 2.160 6 E HA -0.178 4.173 4.350 0.001 0.000 0.195 6 E C 1.733 178.271 176.600 -0.104 0.000 0.991 6 E CA 1.238 57.590 56.400 -0.081 0.000 0.810 6 E CB -0.748 28.924 29.700 -0.047 0.000 0.742 6 E HN 0.370 nan 8.360 nan 0.000 0.466 7 D N -0.137 120.210 120.400 -0.088 0.000 2.149 7 D HA -0.076 4.565 4.640 0.001 0.000 0.201 7 D C 1.857 177.916 176.300 -0.402 0.000 0.972 7 D CA 1.233 55.187 54.000 -0.077 0.000 0.835 7 D CB -0.145 40.719 40.800 0.107 0.000 0.966 7 D HN 0.221 nan 8.370 nan 0.000 0.476 8 A N 0.969 123.373 122.820 -0.693 0.000 1.930 8 A HA -0.112 4.209 4.320 0.001 0.000 0.217 8 A C 2.554 179.775 177.584 -0.604 0.000 1.175 8 A CA 0.979 52.299 52.037 -1.196 0.000 0.627 8 A CB -0.688 17.826 19.000 -0.810 0.000 0.815 8 A HN 0.115 nan 8.150 nan 0.000 0.443 9 V N 0.156 119.858 119.914 -0.354 0.000 2.295 9 V HA -0.299 3.821 4.120 0.001 0.000 0.246 9 V C 2.459 178.441 176.094 -0.186 0.000 1.049 9 V CA 2.439 64.597 62.300 -0.237 0.000 1.024 9 V CB -0.736 31.004 31.823 -0.139 0.000 0.648 9 V HN 0.550 nan 8.190 nan 0.000 0.447 10 K N -0.961 119.351 120.400 -0.146 0.000 2.032 10 K HA -0.243 4.078 4.320 0.001 0.000 0.209 10 K C 2.192 178.746 176.600 -0.077 0.000 1.048 10 K CA 2.198 58.434 56.287 -0.085 0.000 0.927 10 K CB -0.456 32.019 32.500 -0.043 0.000 0.712 10 K HN 0.550 nan 8.250 nan 0.000 0.441 11 Y N 2.479 122.641 120.300 -0.230 0.000 2.097 11 Y HA -0.290 4.261 4.550 0.001 0.000 0.282 11 Y C 2.392 178.180 175.900 -0.188 0.000 1.152 11 Y CA 1.972 59.972 58.100 -0.167 0.000 1.136 11 Y CB -0.141 38.222 38.460 -0.162 0.000 0.975 11 Y HN 0.008 nan 8.280 nan 0.000 0.498 12 R N 0.136 120.595 120.500 -0.069 0.000 2.092 12 R HA -0.178 4.163 4.340 0.001 0.000 0.231 12 R C 1.952 178.146 176.300 -0.177 0.000 1.119 12 R CA 1.852 57.849 56.100 -0.173 0.000 0.970 12 R CB -0.931 29.103 30.300 -0.443 0.000 0.864 12 R HN 0.464 nan 8.270 nan 0.000 0.440 13 Q N 0.999 120.714 119.800 -0.142 0.000 2.084 13 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 13 Q C 2.266 178.206 176.000 -0.099 0.000 0.978 13 Q CA 2.066 57.819 55.803 -0.084 0.000 0.844 13 Q CB 0.020 28.724 28.738 -0.057 0.000 0.898 13 Q HN 0.389 nan 8.270 nan 0.000 0.426 14 S N 0.611 116.223 115.700 -0.147 0.000 2.368 14 S HA -0.136 4.335 4.470 0.001 0.000 0.224 14 S C 2.048 176.533 174.600 -0.192 0.000 1.029 14 S CA 0.960 59.066 58.200 -0.156 0.000 0.988 14 S CB -0.244 62.846 63.200 -0.183 0.000 0.838 14 S HN 0.497 nan 8.310 nan 0.000 0.462 15 A N 1.372 124.008 122.820 -0.307 0.000 1.902 15 A HA -0.011 4.310 4.320 0.001 0.000 0.217 15 A C 2.104 179.595 177.584 -0.155 0.000 1.181 15 A CA 1.169 53.038 52.037 -0.281 0.000 0.623 15 A CB -0.705 18.066 19.000 -0.382 0.000 0.818 15 A HN 0.448 nan 8.150 nan 0.000 0.443 16 L N -0.903 120.239 121.223 -0.134 0.000 2.093 16 L HA -0.140 4.200 4.340 0.001 0.000 0.208 16 L C 2.779 179.644 176.870 -0.009 0.000 1.085 16 L CA 1.650 56.453 54.840 -0.062 0.000 0.755 16 L CB -0.850 41.196 42.059 -0.022 0.000 0.904 16 L HN 0.321 nan 8.230 nan 0.000 0.435 17 T N 0.234 114.778 114.554 -0.017 0.000 2.684 17 T HA -0.180 4.171 4.350 0.001 0.000 0.267 17 T C 1.945 176.668 174.700 0.038 0.000 1.036 17 T CA 1.205 63.311 62.100 0.009 0.000 1.148 17 T CB -0.191 68.672 68.868 -0.008 0.000 0.863 17 T HN 0.187 nan 8.240 nan 0.000 0.436 18 L N 0.010 121.253 121.223 0.033 0.000 2.141 18 L HA -0.048 4.293 4.340 0.001 0.000 0.209 18 L C 2.564 179.552 176.870 0.196 0.000 1.094 18 L CA 1.259 56.167 54.840 0.114 0.000 0.763 18 L CB -0.515 41.598 42.059 0.089 0.000 0.908 18 L HN 0.394 nan 8.230 nan 0.000 0.437 19 M N -0.680 119.000 119.600 0.134 0.000 2.099 19 M HA -0.157 4.324 4.480 0.001 0.000 0.262 19 M C 2.501 178.936 176.300 0.225 0.000 1.067 19 M CA 1.875 57.289 55.300 0.189 0.000 1.124 19 M CB -0.422 32.259 32.600 0.134 0.000 1.353 19 M HN 0.256 nan 8.290 nan 0.000 0.410 20 A N -0.795 122.117 122.820 0.154 0.000 1.978 20 A HA -0.186 4.135 4.320 0.001 0.000 0.220 20 A C 2.256 179.942 177.584 0.170 0.000 1.170 20 A CA 2.281 54.419 52.037 0.169 0.000 0.636 20 A CB -0.820 18.239 19.000 0.098 0.000 0.810 20 A HN 0.483 nan 8.150 nan 0.000 0.448 21 S N -1.601 114.167 115.700 0.114 0.000 2.377 21 S HA -0.121 4.350 4.470 0.001 0.000 0.223 21 S C 1.958 176.534 174.600 -0.039 0.000 1.030 21 S CA 0.892 59.100 58.200 0.014 0.000 0.970 21 S CB -0.554 62.609 63.200 -0.062 0.000 0.830 21 S HN 0.724 nan 8.310 nan 0.000 0.473 22 H N -0.777 118.376 119.070 0.139 0.000 2.462 22 H HA -0.008 4.548 4.556 0.001 0.000 0.292 22 H C 1.837 177.299 175.328 0.223 0.000 1.049 22 H CA 1.344 57.483 56.048 0.150 0.000 1.334 22 H CB -0.286 29.555 29.762 0.131 0.000 1.404 22 H HN 0.537 nan 8.280 nan 0.000 0.544 23 F N 1.030 121.103 119.950 0.204 0.000 2.094 23 F HA 0.031 4.559 4.527 0.001 0.000 0.291 23 F C 2.595 178.554 175.800 0.266 0.000 1.109 23 F CA 1.432 59.558 58.000 0.211 0.000 1.221 23 F CB -0.567 38.503 39.000 0.118 0.000 1.014 23 F HN 0.015 nan 8.300 nan 0.000 0.473 24 G N 0.738 109.631 108.800 0.156 0.000 2.443 24 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 24 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 24 G C 1.624 176.530 174.900 0.011 0.000 1.131 24 G CA 0.665 45.806 45.100 0.068 0.000 0.775 24 G HN 0.508 nan 8.290 nan 0.000 0.547 25 R N -0.243 120.257 120.500 -0.001 0.000 2.285 25 R HA 0.155 4.496 4.340 0.001 0.000 0.213 25 R C 1.918 178.185 176.300 -0.056 0.000 1.068 25 R CA 0.998 57.077 56.100 -0.036 0.000 1.004 25 R CB -0.385 29.877 30.300 -0.064 0.000 0.873 25 R HN 0.346 nan 8.270 nan 0.000 0.467 26 M N 0.758 120.314 119.600 -0.074 0.000 2.556 26 M HA 0.064 4.545 4.480 0.001 0.000 0.245 26 M C 1.142 177.209 176.300 -0.388 0.000 1.128 26 M CA 0.728 55.917 55.300 -0.185 0.000 1.069 26 M CB 0.293 32.796 32.600 -0.162 0.000 1.469 26 M HN 0.124 nan 8.290 nan 0.000 0.494 27 T N 1.543 115.922 114.554 -0.291 0.000 2.665 27 T HA -0.100 4.251 4.350 0.001 0.000 0.268 27 T C -0.811 173.742 174.700 -0.245 0.000 1.035 27 T CA 1.415 63.329 62.100 -0.310 0.000 1.151 27 T CB -1.321 67.510 68.868 -0.063 0.000 0.862 27 T HN 0.248 nan 8.240 nan 0.000 0.438 28 P HA 0.012 nan 4.420 nan 0.000 0.218 28 P C 1.606 178.829 177.300 -0.128 0.000 1.149 28 P CA 0.499 63.532 63.100 -0.111 0.000 0.817 28 P CB -0.192 31.466 31.700 -0.069 0.000 0.785 29 V N 0.191 120.014 119.914 -0.152 0.000 2.307 29 V HA -0.190 3.931 4.120 0.001 0.000 0.245 29 V C 2.580 178.549 176.094 -0.209 0.000 1.045 29 V CA 2.163 64.386 62.300 -0.128 0.000 1.024 29 V CB -1.512 30.266 31.823 -0.076 0.000 0.651 29 V HN 0.035 nan 8.190 nan 0.000 0.449 30 V N -1.335 118.365 119.914 -0.356 0.000 2.515 30 V HA -0.182 3.938 4.120 0.001 0.000 0.250 30 V C 2.092 178.040 176.094 -0.244 0.000 1.058 30 V CA 1.797 63.866 62.300 -0.385 0.000 1.064 30 V CB -0.985 30.446 31.823 -0.654 0.000 0.675 30 V HN 0.492 nan 8.190 nan 0.000 0.461 31 K N 0.940 121.219 120.400 -0.201 0.000 2.486 31 K HA 0.259 4.579 4.320 0.001 0.000 0.194 31 K C 1.616 178.163 176.600 -0.088 0.000 1.033 31 K CA 0.726 56.942 56.287 -0.118 0.000 1.004 31 K CB -0.155 32.291 32.500 -0.090 0.000 0.798 31 K HN 0.791 nan 8.250 nan 0.000 0.495 32 G N 1.542 110.286 108.800 -0.093 0.000 2.179 32 G HA2 -0.339 3.622 3.960 0.001 0.000 0.260 32 G HA3 -0.339 3.622 3.960 0.001 0.000 0.260 32 G C 0.679 175.555 174.900 -0.040 0.000 0.977 32 G CA 0.524 45.589 45.100 -0.058 0.000 0.641 32 G HN 0.407 nan 8.290 nan 0.000 0.533 33 Q N -0.273 119.499 119.800 -0.047 0.000 2.311 33 Q HA 0.485 4.826 4.340 0.001 0.000 0.203 33 Q C 1.405 177.389 176.000 -0.027 0.000 0.954 33 Q CA 1.113 56.896 55.803 -0.034 0.000 0.885 33 Q CB 0.249 28.965 28.738 -0.037 0.000 0.963 33 Q HN 0.937 nan 8.270 nan 0.000 0.471 34 A N 1.384 124.187 122.820 -0.030 0.000 2.380 34 A HA 0.604 4.925 4.320 0.001 0.000 0.315 34 A C -2.543 175.042 177.584 0.002 0.000 1.101 34 A CA -1.766 50.261 52.037 -0.017 0.000 0.771 34 A CB 0.783 19.768 19.000 -0.024 0.000 1.287 34 A HN -0.113 nan 8.150 nan 0.000 0.436 35 P HA 0.152 nan 4.420 nan 0.000 0.272 35 P C -1.343 176.009 177.300 0.086 0.000 1.230 35 P CA 0.107 63.229 63.100 0.036 0.000 0.788 35 P CB 0.316 32.023 31.700 0.012 0.000 0.949 36 Y N 1.362 121.639 120.300 -0.039 0.000 2.385 36 Y HA 0.360 4.911 4.550 0.001 0.000 0.341 36 Y C -0.691 175.193 175.900 -0.027 0.000 0.965 36 Y CA -1.134 56.943 58.100 -0.039 0.000 1.180 36 Y CB 0.338 38.773 38.460 -0.041 0.000 1.139 36 Y HN 0.290 nan 8.280 nan 0.000 0.502 37 D N 4.675 124.855 120.400 -0.365 0.000 2.441 37 D HA 0.491 5.132 4.640 0.001 0.000 0.231 37 D C 0.659 176.610 176.300 -0.581 0.000 1.073 37 D CA 0.130 53.879 54.000 -0.418 0.000 0.850 37 D CB 1.435 42.127 40.800 -0.180 0.000 1.062 37 D HN 0.697 nan 8.370 nan 0.000 0.524 38 A N 3.697 126.056 122.820 -0.768 0.000 1.908 38 A HA -0.087 4.234 4.320 0.001 0.000 0.218 38 A C 2.152 179.626 177.584 -0.185 0.000 1.181 38 A CA 1.837 53.553 52.037 -0.535 0.000 0.627 38 A CB -0.743 18.069 19.000 -0.314 0.000 0.818 38 A HN 0.658 nan 8.150 nan 0.000 0.445 39 A N -0.891 121.841 122.820 -0.148 0.000 1.930 39 A HA -0.199 4.122 4.320 0.001 0.000 0.217 39 A C 2.208 179.768 177.584 -0.039 0.000 1.175 39 A CA 1.759 53.756 52.037 -0.066 0.000 0.627 39 A CB -0.580 18.386 19.000 -0.058 0.000 0.815 39 A HN 0.686 nan 8.150 nan 0.000 0.443 40 Q N -0.504 119.263 119.800 -0.056 0.000 2.061 40 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 40 Q C 1.878 177.892 176.000 0.023 0.000 0.984 40 Q CA 1.787 57.580 55.803 -0.016 0.000 0.846 40 Q CB -0.183 28.539 28.738 -0.026 0.000 0.902 40 Q HN 0.545 nan 8.270 nan 0.000 0.421 41 I N 1.167 121.757 120.570 0.033 0.000 2.315 41 I HA -0.231 3.940 4.170 0.001 0.000 0.248 41 I C 2.408 178.583 176.117 0.096 0.000 1.117 41 I CA 1.372 62.733 61.300 0.102 0.000 1.404 41 I CB -1.075 37.053 38.000 0.214 0.000 1.071 41 I HN 0.331 nan 8.210 nan 0.000 0.419 42 K N 1.367 121.809 120.400 0.069 0.000 2.032 42 K HA -0.198 4.123 4.320 0.001 0.000 0.209 42 K C 2.202 178.834 176.600 0.053 0.000 1.048 42 K CA 1.842 58.165 56.287 0.060 0.000 0.927 42 K CB -0.021 32.502 32.500 0.038 0.000 0.712 42 K HN 0.229 nan 8.250 nan 0.000 0.441 43 A N 1.193 124.039 122.820 0.042 0.000 1.902 43 A HA -0.227 4.094 4.320 0.001 0.000 0.217 43 A C 1.901 179.521 177.584 0.060 0.000 1.181 43 A CA 2.056 54.118 52.037 0.041 0.000 0.623 43 A CB -0.882 18.137 19.000 0.031 0.000 0.818 43 A HN 0.567 nan 8.150 nan 0.000 0.443 44 N N -0.228 118.526 118.700 0.089 0.000 2.188 44 N HA -0.115 4.626 4.740 0.001 0.000 0.184 44 N C 1.382 176.971 175.510 0.133 0.000 1.018 44 N CA 1.650 54.784 53.050 0.140 0.000 0.858 44 N CB -0.253 38.335 38.487 0.167 0.000 0.989 44 N HN 0.141 nan 8.380 nan 0.000 0.426 45 V N 0.355 120.340 119.914 0.119 0.000 2.515 45 V HA -0.144 3.977 4.120 0.001 0.000 0.250 45 V C 2.217 178.355 176.094 0.073 0.000 1.058 45 V CA 1.675 64.046 62.300 0.118 0.000 1.064 45 V CB -0.656 31.239 31.823 0.120 0.000 0.675 45 V HN 0.367 nan 8.190 nan 0.000 0.461 46 E N 0.393 120.624 120.200 0.051 0.000 2.058 46 E HA -0.182 4.169 4.350 0.001 0.000 0.194 46 E C 2.089 178.690 176.600 0.001 0.000 0.997 46 E CA 1.597 58.013 56.400 0.025 0.000 0.801 46 E CB -0.302 29.410 29.700 0.020 0.000 0.746 46 E HN 0.368 nan 8.360 nan 0.000 0.450 47 V N 0.627 120.526 119.914 -0.025 0.000 2.295 47 V HA -0.242 3.879 4.120 0.001 0.000 0.246 47 V C 2.388 178.419 176.094 -0.105 0.000 1.049 47 V CA 1.686 63.914 62.300 -0.121 0.000 1.024 47 V CB -0.618 31.040 31.823 -0.274 0.000 0.648 47 V HN 0.338 nan 8.190 nan 0.000 0.447 48 L N 0.636 121.851 121.223 -0.013 0.000 2.079 48 L HA -0.199 4.142 4.340 0.001 0.000 0.210 48 L C 2.446 179.357 176.870 0.068 0.000 1.081 48 L CA 2.286 57.174 54.840 0.079 0.000 0.752 48 L CB -0.837 41.339 42.059 0.195 0.000 0.896 48 L HN 0.350 nan 8.230 nan 0.000 0.433 49 K N -1.404 119.021 120.400 0.043 0.000 2.026 49 K HA -0.180 4.141 4.320 0.001 0.000 0.208 49 K C 1.856 178.478 176.600 0.036 0.000 1.048 49 K CA 1.996 58.300 56.287 0.029 0.000 0.929 49 K CB -0.306 32.205 32.500 0.018 0.000 0.713 49 K HN 0.386 nan 8.250 nan 0.000 0.439 50 T N 2.088 116.654 114.554 0.019 0.000 2.708 50 T HA -0.102 4.248 4.350 0.001 0.000 0.266 50 T C 1.849 176.568 174.700 0.031 0.000 1.037 50 T CA 1.504 63.617 62.100 0.021 0.000 1.146 50 T CB -0.148 68.717 68.868 -0.004 0.000 0.865 50 T HN 0.177 nan 8.240 nan 0.000 0.435 51 L N 0.785 122.017 121.223 0.015 0.000 2.083 51 L HA -0.057 4.283 4.340 0.001 0.000 0.209 51 L C 2.643 179.552 176.870 0.065 0.000 1.083 51 L CA 0.934 55.784 54.840 0.016 0.000 0.752 51 L CB -0.510 41.551 42.059 0.004 0.000 0.899 51 L HN 0.188 nan 8.230 nan 0.000 0.433 52 S N -0.331 115.462 115.700 0.155 0.000 2.555 52 S HA 0.028 4.498 4.470 0.001 0.000 0.230 52 S C 1.877 176.735 174.600 0.429 0.000 0.978 52 S CA 0.769 59.180 58.200 0.351 0.000 0.934 52 S CB 0.007 63.409 63.200 0.337 0.000 0.766 52 S HN 0.460 nan 8.310 nan 0.000 0.533 53 A N 0.607 123.567 122.820 0.233 0.000 2.178 53 A HA 0.315 4.635 4.320 0.001 0.000 0.211 53 A C 1.784 179.447 177.584 0.133 0.000 1.157 53 A CA 0.246 52.444 52.037 0.269 0.000 0.780 53 A CB -0.213 18.892 19.000 0.175 0.000 0.828 53 A HN 0.451 nan 8.150 nan 0.000 0.476 54 L N -0.620 120.589 121.223 -0.023 0.000 2.162 54 L HA -0.008 4.333 4.340 0.001 0.000 0.205 54 L C -0.749 176.054 176.870 -0.111 0.000 1.086 54 L CA 0.704 55.545 54.840 0.003 0.000 0.778 54 L CB -1.289 40.804 42.059 0.057 0.000 0.928 54 L HN 0.159 nan 8.230 nan 0.000 0.446 55 P HA -0.168 nan 4.420 nan 0.000 0.220 55 P C 0.768 178.026 177.300 -0.070 0.000 1.148 55 P CA 1.473 64.222 63.100 -0.585 0.000 0.803 55 P CB -0.109 30.762 31.700 -1.382 0.000 0.782 56 W N -1.111 120.420 121.300 0.385 0.000 3.180 56 W HA 0.320 4.982 4.660 0.002 0.000 0.254 56 W C 1.855 178.573 176.519 0.331 0.000 1.318 56 W CA 0.027 57.605 57.345 0.388 0.000 1.608 56 W CB -0.577 29.011 29.460 0.212 0.000 1.124 56 W HN -0.105 nan 8.180 nan 0.000 0.694 57 A N 0.468 123.509 122.820 0.367 0.000 2.275 57 A HA 0.486 4.807 4.320 0.001 0.000 0.212 57 A C 1.673 179.408 177.584 0.252 0.000 1.201 57 A CA 0.792 52.985 52.037 0.260 0.000 0.843 57 A CB -0.287 18.802 19.000 0.150 0.000 0.873 57 A HN 0.116 nan 8.150 nan 0.000 0.492 58 A N -1.403 121.554 122.820 0.229 0.000 2.535 58 A HA 0.573 4.893 4.320 0.001 0.000 0.273 58 A C 0.103 177.612 177.584 -0.124 0.000 1.267 58 A CA -0.220 51.829 52.037 0.020 0.000 0.940 58 A CB -0.306 18.601 19.000 -0.156 0.000 1.101 58 A HN 0.313 nan 8.150 nan 0.000 0.521 59 F N 0.369 120.440 119.950 0.201 0.000 2.923 59 F HA 0.376 4.904 4.527 0.002 0.000 0.314 59 F C 1.460 177.461 175.800 0.335 0.000 1.196 59 F CA -0.539 57.611 58.000 0.251 0.000 1.320 59 F CB 0.409 39.416 39.000 0.011 0.000 0.953 59 F HN 0.245 nan 8.300 nan 0.000 0.505 60 G N 0.779 109.809 108.800 0.384 0.000 2.651 60 G HA2 0.284 4.244 3.960 0.001 0.000 0.260 60 G HA3 0.284 4.244 3.960 0.001 0.000 0.260 60 G C -2.618 172.465 174.900 0.306 0.000 1.216 60 G CA -1.358 43.926 45.100 0.307 0.000 0.913 60 G HN -0.071 nan 8.290 nan 0.000 0.535 61 P HA 0.172 nan 4.420 nan 0.000 0.261 61 P C 0.780 178.083 177.300 0.005 0.000 1.183 61 P CA 1.610 64.776 63.100 0.110 0.000 0.761 61 P CB 0.783 32.532 31.700 0.082 0.000 0.785 62 G N 2.458 111.173 108.800 -0.142 0.000 2.141 62 G HA2 -0.239 3.722 3.960 0.001 0.000 0.242 62 G HA3 -0.239 3.722 3.960 0.001 0.000 0.242 62 G C 0.523 175.252 174.900 -0.285 0.000 0.982 62 G CA 0.375 45.337 45.100 -0.230 0.000 0.662 62 G HN 0.662 nan 8.290 nan 0.000 0.527 63 T N -1.484 112.884 114.554 -0.311 0.000 3.273 63 T HA 0.515 4.866 4.350 0.001 0.000 0.254 63 T C 0.482 174.950 174.700 -0.386 0.000 1.002 63 T CA 0.257 62.229 62.100 -0.213 0.000 0.913 63 T CB 0.471 69.324 68.868 -0.025 0.000 1.056 63 T HN 0.342 nan 8.240 nan 0.000 0.576 64 E N 1.190 120.913 120.200 -0.795 0.000 2.481 64 E HA 0.514 4.865 4.350 0.001 0.000 0.263 64 E C 0.856 177.294 176.600 -0.271 0.000 0.992 64 E CA 1.302 57.251 56.400 -0.752 0.000 0.938 64 E CB 0.187 29.516 29.700 -0.617 0.000 0.933 64 E HN 0.745 nan 8.360 nan 0.000 0.453 65 G N 0.186 108.928 108.800 -0.097 0.000 2.359 65 G HA2 0.464 4.425 3.960 0.001 0.000 0.293 65 G HA3 0.464 4.425 3.960 0.001 0.000 0.293 65 G C 0.237 175.170 174.900 0.056 0.000 1.300 65 G CA -0.103 44.982 45.100 -0.025 0.000 0.888 65 G HN 1.005 nan 8.290 nan 0.000 0.541 66 G N -0.131 108.686 108.800 0.029 0.000 2.561 66 G HA2 -0.153 3.808 3.960 0.001 0.000 0.289 66 G HA3 -0.153 3.808 3.960 0.001 0.000 0.289 66 G C 0.309 175.256 174.900 0.078 0.000 1.169 66 G CA 1.136 46.264 45.100 0.047 0.000 0.980 66 G HN 1.382 nan 8.290 nan 0.000 0.550 67 D N 1.841 122.309 120.400 0.112 0.000 2.501 67 D HA 0.536 5.177 4.640 0.001 0.000 0.226 67 D C 0.968 177.375 176.300 0.179 0.000 1.198 67 D CA 0.702 54.776 54.000 0.124 0.000 0.830 67 D CB 0.329 41.192 40.800 0.105 0.000 1.014 67 D HN 0.823 nan 8.370 nan 0.000 0.496 68 A N 0.929 123.907 122.820 0.263 0.000 2.409 68 A HA 0.371 4.692 4.320 0.001 0.000 0.262 68 A C 0.618 178.410 177.584 0.347 0.000 1.113 68 A CA -0.331 51.921 52.037 0.359 0.000 0.790 68 A CB 0.506 19.889 19.000 0.638 0.000 1.046 68 A HN 0.025 nan 8.150 nan 0.000 0.496 69 R N 2.959 123.600 120.500 0.234 0.000 2.539 69 R HA 0.222 4.563 4.340 0.001 0.000 0.275 69 R C -1.762 174.780 176.300 0.404 0.000 1.077 69 R CA -1.532 54.714 56.100 0.243 0.000 1.097 69 R CB 0.409 30.802 30.300 0.155 0.000 1.018 69 R HN 0.462 nan 8.270 nan 0.000 0.483 70 P HA -0.137 nan 4.420 nan 0.000 0.219 70 P C 0.205 177.761 177.300 0.427 0.000 1.146 70 P CA 1.156 64.563 63.100 0.511 0.000 0.808 70 P CB 0.278 32.108 31.700 0.217 0.000 0.779 71 E N -0.519 119.825 120.200 0.241 0.000 2.267 71 E HA -0.128 4.223 4.350 0.001 0.000 0.197 71 E C 1.834 178.440 176.600 0.010 0.000 0.998 71 E CA 0.570 57.079 56.400 0.183 0.000 0.830 71 E CB -1.063 28.762 29.700 0.209 0.000 0.751 71 E HN 0.295 nan 8.360 nan 0.000 0.491 72 I N -0.445 119.901 120.570 -0.374 0.000 2.399 72 I HA -0.278 3.893 4.170 0.001 0.000 0.254 72 I C 1.493 177.094 176.117 -0.860 0.000 1.146 72 I CA 1.030 61.580 61.300 -1.250 0.000 1.412 72 I CB -0.158 36.466 38.000 -2.294 0.000 1.076 72 I HN 0.301 nan 8.210 nan 0.000 0.432 73 W N -0.283 120.912 121.300 -0.176 0.000 2.798 73 W HA 0.086 4.746 4.660 0.001 0.000 0.260 73 W C 2.804 179.301 176.519 -0.036 0.000 1.165 73 W CA 0.856 58.145 57.345 -0.093 0.000 1.501 73 W CB -0.806 28.616 29.460 -0.064 0.000 1.023 73 W HN 0.138 nan 8.180 nan 0.000 0.615 74 S N -0.744 115.072 115.700 0.193 0.000 2.446 74 S HA -0.029 4.442 4.470 0.001 0.000 0.225 74 S C 0.269 174.923 174.600 0.090 0.000 1.016 74 S CA 0.745 59.022 58.200 0.128 0.000 0.943 74 S CB -0.223 63.046 63.200 0.116 0.000 0.786 74 S HN -0.080 nan 8.310 nan 0.000 0.508 75 D N 1.416 121.869 120.400 0.088 0.000 2.634 75 D HA 0.631 5.271 4.640 0.001 0.000 0.318 75 D C 0.871 177.190 176.300 0.031 0.000 1.226 75 D CA -0.077 53.977 54.000 0.090 0.000 0.899 75 D CB 0.978 41.883 40.800 0.175 0.000 1.025 75 D HN 0.302 nan 8.370 nan 0.000 0.501 76 A N 1.024 123.840 122.820 -0.007 0.000 1.855 76 A HA -0.030 4.291 4.320 0.001 0.000 0.215 76 A C 2.219 179.789 177.584 -0.022 0.000 1.191 76 A CA 1.675 53.680 52.037 -0.053 0.000 0.613 76 A CB -0.364 18.625 19.000 -0.018 0.000 0.829 76 A HN 0.413 nan 8.150 nan 0.000 0.442 77 A N -0.444 122.376 122.820 -0.000 0.000 1.927 77 A HA -0.166 4.155 4.320 0.001 0.000 0.220 77 A C 2.446 180.023 177.584 -0.012 0.000 1.185 77 A CA 2.393 54.426 52.037 -0.006 0.000 0.639 77 A CB -0.981 18.021 19.000 0.004 0.000 0.820 77 A HN 0.464 nan 8.150 nan 0.000 0.451 78 S N -1.669 114.049 115.700 0.029 0.000 2.383 78 S HA -0.085 4.386 4.470 0.001 0.000 0.227 78 S C 1.631 176.248 174.600 0.028 0.000 1.026 78 S CA 1.310 59.554 58.200 0.072 0.000 0.981 78 S CB -0.452 62.858 63.200 0.183 0.000 0.818 78 S HN 0.616 nan 8.310 nan 0.000 0.472 79 F N 2.310 122.072 119.950 -0.313 0.000 2.113 79 F HA -0.033 4.495 4.527 0.001 0.000 0.297 79 F C 2.239 177.775 175.800 -0.441 0.000 1.103 79 F CA 1.545 59.143 58.000 -0.670 0.000 1.248 79 F CB -0.223 38.130 39.000 -1.079 0.000 0.999 79 F HN 0.012 nan 8.300 nan 0.000 0.475 80 K N -0.015 120.254 120.400 -0.219 0.000 2.103 80 K HA -0.248 4.073 4.320 0.001 0.000 0.207 80 K C 2.089 178.524 176.600 -0.275 0.000 1.048 80 K CA 1.837 57.978 56.287 -0.243 0.000 0.930 80 K CB -0.166 32.274 32.500 -0.100 0.000 0.716 80 K HN 0.397 nan 8.250 nan 0.000 0.444 81 Q N 0.104 119.784 119.800 -0.201 0.000 2.084 81 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 81 Q C 1.969 177.832 176.000 -0.229 0.000 0.978 81 Q CA 1.468 57.172 55.803 -0.166 0.000 0.844 81 Q CB 0.116 28.797 28.738 -0.096 0.000 0.898 81 Q HN 0.171 nan 8.270 nan 0.000 0.426 82 K N 0.583 120.795 120.400 -0.314 0.000 2.057 82 K HA -0.201 4.120 4.320 0.001 0.000 0.206 82 K C 2.114 178.420 176.600 -0.490 0.000 1.050 82 K CA 1.389 57.464 56.287 -0.353 0.000 0.935 82 K CB -0.201 32.092 32.500 -0.344 0.000 0.715 82 K HN 0.370 nan 8.250 nan 0.000 0.439 83 Q N 0.958 120.298 119.800 -0.767 0.000 2.119 83 Q HA -0.149 4.192 4.340 0.001 0.000 0.201 83 Q C 1.972 177.710 176.000 -0.436 0.000 0.972 83 Q CA 1.234 56.515 55.803 -0.871 0.000 0.847 83 Q CB 0.066 28.003 28.738 -1.334 0.000 0.903 83 Q HN 0.099 nan 8.270 nan 0.000 0.433 84 Q N -0.196 119.410 119.800 -0.325 0.000 2.172 84 Q HA 0.027 4.368 4.340 0.001 0.000 0.200 84 Q C 2.177 178.087 176.000 -0.150 0.000 0.964 84 Q CA 1.099 56.788 55.803 -0.191 0.000 0.855 84 Q CB -0.452 28.199 28.738 -0.146 0.000 0.918 84 Q HN 0.684 nan 8.270 nan 0.000 0.444 85 A N 0.064 122.797 122.820 -0.145 0.000 1.898 85 A HA -0.111 4.209 4.320 0.001 0.000 0.216 85 A C 1.865 179.400 177.584 -0.081 0.000 1.181 85 A CA 1.555 53.531 52.037 -0.101 0.000 0.620 85 A CB -0.695 18.253 19.000 -0.087 0.000 0.819 85 A HN 0.568 nan 8.150 nan 0.000 0.442 86 F N 0.983 120.797 119.950 -0.227 0.000 2.095 86 F HA -0.223 4.305 4.527 0.001 0.000 0.298 86 F C 2.386 178.106 175.800 -0.134 0.000 1.104 86 F CA 2.274 60.153 58.000 -0.201 0.000 1.232 86 F CB -0.615 38.218 39.000 -0.278 0.000 0.987 86 F HN 0.330 nan 8.300 nan 0.000 0.475 87 Q N -0.216 119.372 119.800 -0.352 0.000 2.170 87 Q HA -0.211 4.130 4.340 0.001 0.000 0.203 87 Q C 1.763 177.606 176.000 -0.261 0.000 0.976 87 Q CA 1.649 57.243 55.803 -0.349 0.000 0.858 87 Q CB -0.329 28.331 28.738 -0.129 0.000 0.907 87 Q HN 0.448 nan 8.270 nan 0.000 0.433 88 D N 0.136 120.423 120.400 -0.189 0.000 2.149 88 D HA -0.083 4.558 4.640 0.001 0.000 0.201 88 D C 1.487 177.705 176.300 -0.137 0.000 0.972 88 D CA 0.661 54.583 54.000 -0.130 0.000 0.835 88 D CB -0.164 40.580 40.800 -0.094 0.000 0.966 88 D HN 0.156 nan 8.370 nan 0.000 0.476 89 N N 0.583 119.180 118.700 -0.173 0.000 2.270 89 N HA -0.068 4.673 4.740 0.001 0.000 0.181 89 N C 1.795 177.203 175.510 -0.169 0.000 1.016 89 N CA 0.228 53.193 53.050 -0.141 0.000 0.870 89 N CB 0.040 38.459 38.487 -0.113 0.000 0.979 89 N HN 0.191 nan 8.380 nan 0.000 0.431 90 I N 0.729 121.112 120.570 -0.311 0.000 2.286 90 I HA -0.166 4.005 4.170 0.001 0.000 0.248 90 I C 2.119 178.167 176.117 -0.115 0.000 1.115 90 I CA 0.696 61.848 61.300 -0.247 0.000 1.392 90 I CB -0.955 36.809 38.000 -0.392 0.000 1.065 90 I HN -0.102 nan 8.210 nan 0.000 0.418 91 V N 1.137 120.984 119.914 -0.111 0.000 2.332 91 V HA -0.301 3.820 4.120 0.001 0.000 0.248 91 V C 2.583 178.659 176.094 -0.030 0.000 1.055 91 V CA 2.034 64.300 62.300 -0.057 0.000 1.038 91 V CB -0.752 31.039 31.823 -0.054 0.000 0.651 91 V HN 0.410 nan 8.190 nan 0.000 0.450 92 K N -0.441 119.939 120.400 -0.034 0.000 2.211 92 K HA -0.159 4.162 4.320 0.001 0.000 0.203 92 K C 2.039 178.650 176.600 0.017 0.000 1.050 92 K CA 1.128 57.410 56.287 -0.008 0.000 0.945 92 K CB -0.115 32.378 32.500 -0.011 0.000 0.732 92 K HN 0.345 nan 8.250 nan 0.000 0.451 93 L N 0.602 121.840 121.223 0.024 0.000 2.072 93 L HA -0.065 4.276 4.340 0.001 0.000 0.205 93 L C 1.931 178.840 176.870 0.066 0.000 1.079 93 L CA 1.646 56.528 54.840 0.070 0.000 0.752 93 L CB -0.524 41.598 42.059 0.105 0.000 0.906 93 L HN 0.065 nan 8.230 nan 0.000 0.436 94 S N -0.049 115.676 115.700 0.041 0.000 2.359 94 S HA -0.219 4.252 4.470 0.001 0.000 0.224 94 S C 2.103 176.726 174.600 0.038 0.000 1.035 94 S CA 1.260 59.484 58.200 0.040 0.000 1.018 94 S CB -0.687 62.526 63.200 0.021 0.000 0.876 94 S HN 0.660 nan 8.310 nan 0.000 0.448 95 A N 1.506 124.342 122.820 0.027 0.000 1.902 95 A HA 0.080 4.400 4.320 0.001 0.000 0.217 95 A C 2.361 179.967 177.584 0.036 0.000 1.181 95 A CA 1.778 53.830 52.037 0.026 0.000 0.623 95 A CB -1.093 17.916 19.000 0.015 0.000 0.818 95 A HN 0.526 nan 8.150 nan 0.000 0.443 96 A N -0.140 122.705 122.820 0.042 0.000 1.877 96 A HA 0.172 4.493 4.320 0.001 0.000 0.216 96 A C 2.497 180.121 177.584 0.067 0.000 1.186 96 A CA 2.042 54.107 52.037 0.046 0.000 0.620 96 A CB -1.040 17.986 19.000 0.045 0.000 0.822 96 A HN 1.109 nan 8.150 nan 0.000 0.443 97 A N -0.037 122.831 122.820 0.081 0.000 2.019 97 A HA -0.163 4.158 4.320 0.001 0.000 0.219 97 A C 1.626 179.265 177.584 0.091 0.000 1.164 97 A CA 1.857 53.959 52.037 0.108 0.000 0.644 97 A CB -0.492 18.571 19.000 0.106 0.000 0.805 97 A HN 0.481 nan 8.150 nan 0.000 0.449 98 D N 0.024 120.462 120.400 0.065 0.000 2.183 98 D HA 0.054 4.695 4.640 0.001 0.000 0.203 98 D C 2.028 178.360 176.300 0.052 0.000 0.969 98 D CA 1.273 55.303 54.000 0.050 0.000 0.842 98 D CB -0.342 40.480 40.800 0.035 0.000 0.957 98 D HN 0.439 nan 8.370 nan 0.000 0.484 99 A N 0.138 122.993 122.820 0.058 0.000 2.119 99 A HA 0.291 4.612 4.320 0.001 0.000 0.217 99 A C 1.960 179.592 177.584 0.081 0.000 1.153 99 A CA 1.341 53.411 52.037 0.055 0.000 0.692 99 A CB -0.486 18.540 19.000 0.044 0.000 0.799 99 A HN 0.260 nan 8.150 nan 0.000 0.458 100 G N -0.225 108.653 108.800 0.130 0.000 2.166 100 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 100 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 100 G C 0.039 175.093 174.900 0.258 0.000 0.986 100 G CA 0.627 45.863 45.100 0.226 0.000 0.683 100 G HN 0.742 nan 8.290 nan 0.000 0.527 101 D N 0.182 120.653 120.400 0.118 0.000 2.411 101 D HA 0.409 5.049 4.640 0.001 0.000 0.225 101 D C 1.557 177.804 176.300 -0.088 0.000 1.156 101 D CA -0.707 53.314 54.000 0.034 0.000 0.874 101 D CB 0.484 41.295 40.800 0.018 0.000 1.034 101 D HN 0.019 nan 8.370 nan 0.000 0.502 102 L N 4.070 125.151 121.223 -0.237 0.000 2.043 102 L HA -0.170 4.171 4.340 0.001 0.000 0.212 102 L C 1.407 178.133 176.870 -0.240 0.000 1.075 102 L CA 1.907 56.459 54.840 -0.481 0.000 0.752 102 L CB -0.362 41.348 42.059 -0.582 0.000 0.891 102 L HN 0.471 nan 8.230 nan 0.000 0.432 103 D N -0.537 119.785 120.400 -0.131 0.000 2.117 103 D HA -0.207 4.434 4.640 0.001 0.000 0.197 103 D C 2.076 178.345 176.300 -0.052 0.000 0.987 103 D CA 1.485 55.438 54.000 -0.078 0.000 0.829 103 D CB 0.057 40.830 40.800 -0.045 0.000 0.961 103 D HN 0.430 nan 8.370 nan 0.000 0.460 104 K N 0.295 120.671 120.400 -0.040 0.000 2.097 104 K HA -0.090 4.231 4.320 0.001 0.000 0.205 104 K C 2.113 178.710 176.600 -0.004 0.000 1.050 104 K CA 0.220 56.500 56.287 -0.011 0.000 0.938 104 K CB -0.094 32.407 32.500 0.001 0.000 0.718 104 K HN -0.010 nan 8.250 nan 0.000 0.442 105 L N 1.479 122.677 121.223 -0.041 0.000 2.017 105 L HA -0.170 4.171 4.340 0.001 0.000 0.208 105 L C 2.181 179.055 176.870 0.007 0.000 1.073 105 L CA 1.643 56.468 54.840 -0.025 0.000 0.745 105 L CB -0.169 41.811 42.059 -0.131 0.000 0.894 105 L HN 0.013 nan 8.230 nan 0.000 0.432 106 R N -0.891 119.576 120.500 -0.054 0.000 2.073 106 R HA -0.146 4.194 4.340 0.001 0.000 0.234 106 R C 2.267 178.618 176.300 0.085 0.000 1.134 106 R CA 1.417 57.504 56.100 -0.021 0.000 0.952 106 R CB -0.621 29.640 30.300 -0.065 0.000 0.850 106 R HN 0.544 nan 8.270 nan 0.000 0.433 107 A N 0.898 123.750 122.820 0.053 0.000 1.877 107 A HA -0.115 4.206 4.320 0.001 0.000 0.216 107 A C 2.334 179.978 177.584 0.101 0.000 1.186 107 A CA 1.708 53.785 52.037 0.067 0.000 0.620 107 A CB -0.746 18.274 19.000 0.034 0.000 0.822 107 A HN 0.420 nan 8.150 nan 0.000 0.443 108 A N -1.473 121.409 122.820 0.103 0.000 1.972 108 A HA -0.046 4.275 4.320 0.001 0.000 0.219 108 A C 2.048 179.749 177.584 0.196 0.000 1.169 108 A CA 1.530 53.636 52.037 0.115 0.000 0.635 108 A CB -0.690 18.367 19.000 0.095 0.000 0.810 108 A HN 0.664 nan 8.150 nan 0.000 0.446 109 F N 1.023 121.029 119.950 0.093 0.000 2.134 109 F HA -0.011 4.517 4.527 0.001 0.000 0.299 109 F C 2.317 178.257 175.800 0.234 0.000 1.097 109 F CA 1.512 59.621 58.000 0.182 0.000 1.264 109 F CB -0.543 38.483 39.000 0.043 0.000 1.001 109 F HN 0.226 nan 8.300 nan 0.000 0.479 110 G N -0.171 108.811 108.800 0.303 0.000 2.440 110 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 110 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 110 G C 1.315 176.267 174.900 0.086 0.000 1.154 110 G CA 1.173 46.382 45.100 0.180 0.000 0.767 110 G HN 0.324 nan 8.290 nan 0.000 0.552 111 D N 0.135 120.580 120.400 0.075 0.000 2.117 111 D HA -0.075 4.566 4.640 0.001 0.000 0.198 111 D C 2.799 179.101 176.300 0.002 0.000 0.982 111 D CA 0.668 54.687 54.000 0.032 0.000 0.828 111 D CB -0.506 40.309 40.800 0.025 0.000 0.967 111 D HN 0.194 nan 8.370 nan 0.000 0.464 112 V N 1.072 120.984 119.914 -0.005 0.000 2.287 112 V HA -0.191 3.930 4.120 0.001 0.000 0.248 112 V C 2.567 178.557 176.094 -0.174 0.000 1.053 112 V CA 2.127 64.380 62.300 -0.078 0.000 1.027 112 V CB -1.092 30.668 31.823 -0.105 0.000 0.646 112 V HN 0.258 nan 8.190 nan 0.000 0.447 113 G N -0.530 108.170 108.800 -0.167 0.000 2.442 113 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 113 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 113 G C 1.747 176.597 174.900 -0.083 0.000 1.141 113 G CA 1.104 46.113 45.100 -0.151 0.000 0.763 113 G HN 0.630 nan 8.290 nan 0.000 0.554 114 A N 0.362 123.161 122.820 -0.034 0.000 1.933 114 A HA 0.023 4.343 4.320 0.001 0.000 0.218 114 A C 2.621 180.184 177.584 -0.034 0.000 1.175 114 A CA 2.209 54.233 52.037 -0.021 0.000 0.628 114 A CB -0.713 18.285 19.000 -0.003 0.000 0.814 114 A HN 0.382 nan 8.150 nan 0.000 0.444 115 S N -1.080 114.603 115.700 -0.028 0.000 2.383 115 S HA -0.172 4.298 4.470 0.001 0.000 0.227 115 S C 1.986 176.536 174.600 -0.084 0.000 1.026 115 S CA 1.439 59.630 58.200 -0.015 0.000 0.981 115 S CB -0.752 62.493 63.200 0.075 0.000 0.818 115 S HN 0.703 nan 8.310 nan 0.000 0.472 116 C N 1.436 120.651 119.300 -0.142 0.000 2.413 116 C HA -0.039 4.422 4.460 0.001 0.000 0.276 116 C C 2.660 177.584 174.990 -0.111 0.000 1.236 116 C CA 1.155 60.033 59.018 -0.234 0.000 1.735 116 C CB -1.186 26.384 27.740 -0.284 0.000 2.031 116 C HN 0.675 nan 8.230 nan 0.000 0.474 117 K N 1.278 121.634 120.400 -0.073 0.000 2.097 117 K HA -0.091 4.230 4.320 0.001 0.000 0.205 117 K C 2.150 178.771 176.600 0.035 0.000 1.050 117 K CA 1.425 57.705 56.287 -0.011 0.000 0.938 117 K CB -0.295 32.192 32.500 -0.022 0.000 0.718 117 K HN 0.404 nan 8.250 nan 0.000 0.442 118 A N 0.883 123.695 122.820 -0.013 0.000 1.902 118 A HA -0.215 4.105 4.320 0.001 0.000 0.217 118 A C 2.460 180.029 177.584 -0.024 0.000 1.181 118 A CA 1.732 53.755 52.037 -0.024 0.000 0.623 118 A CB -1.248 17.728 19.000 -0.041 0.000 0.818 118 A HN 0.631 nan 8.150 nan 0.000 0.443 119 C N -1.345 117.935 119.300 -0.034 0.000 2.466 119 C HA -0.066 4.395 4.460 0.001 0.000 0.278 119 C C 2.639 177.675 174.990 0.078 0.000 1.288 119 C CA 1.402 60.424 59.018 0.008 0.000 1.722 119 C CB -1.375 26.265 27.740 -0.165 0.000 2.017 119 C HN 0.815 nan 8.230 nan 0.000 0.488 120 H N 0.806 119.863 119.070 -0.022 0.000 2.319 120 H HA -0.156 4.401 4.556 0.001 0.000 0.297 120 H C 1.713 177.031 175.328 -0.016 0.000 1.097 120 H CA 2.674 58.723 56.048 0.002 0.000 1.285 120 H CB -0.406 29.347 29.762 -0.015 0.000 1.368 120 H HN 0.453 nan 8.280 nan 0.000 0.495 121 D N -0.338 120.031 120.400 -0.052 0.000 2.178 121 D HA -0.051 4.590 4.640 0.001 0.000 0.202 121 D C 2.073 178.244 176.300 -0.214 0.000 0.974 121 D CA 1.313 55.239 54.000 -0.124 0.000 0.841 121 D CB -0.391 40.396 40.800 -0.021 0.000 0.953 121 D HN 0.596 nan 8.370 nan 0.000 0.478 122 A N -0.954 121.705 122.820 -0.268 0.000 1.984 122 A HA -0.014 4.307 4.320 0.001 0.000 0.214 122 A C 1.062 178.240 177.584 -0.676 0.000 1.173 122 A CA 0.669 52.383 52.037 -0.538 0.000 0.673 122 A CB -0.075 18.450 19.000 -0.792 0.000 0.830 122 A HN 0.198 nan 8.150 nan 0.000 0.453 123 Y N -0.966 119.295 120.300 -0.066 0.000 2.499 123 Y HA 0.335 4.886 4.550 0.001 0.000 0.253 123 Y C 0.428 176.297 175.900 -0.050 0.000 1.105 123 Y CA -0.761 57.312 58.100 -0.046 0.000 1.240 123 Y CB 0.564 39.051 38.460 0.045 0.000 1.289 123 Y HN 0.309 nan 8.280 nan 0.000 0.534 124 E N 1.646 121.846 120.200 0.001 0.000 2.166 124 E HA 0.284 4.635 4.350 0.001 0.000 0.275 124 E C -0.668 175.886 176.600 -0.076 0.000 0.941 124 E CA -0.589 55.804 56.400 -0.011 0.000 0.784 124 E CB 0.904 30.582 29.700 -0.036 0.000 1.115 124 E HN 0.045 nan 8.360 nan 0.000 0.399 125 K N 2.023 122.428 120.400 0.009 0.000 2.355 125 K HA 0.114 4.435 4.320 0.001 0.000 0.270 125 K C 0.278 176.870 176.600 -0.014 0.000 1.003 125 K CA -0.029 56.260 56.287 0.003 0.000 0.957 125 K CB 0.481 33.008 32.500 0.044 0.000 0.939 125 K HN 0.462 nan 8.250 nan 0.000 0.482 126 K N 1.424 121.814 120.400 -0.016 0.000 2.380 126 K HA 0.397 4.718 4.320 0.001 0.000 0.267 126 K C 0.272 176.889 176.600 0.028 0.000 0.990 126 K CA 0.589 56.878 56.287 0.003 0.000 0.946 126 K CB 0.116 nan 32.500 nan 0.000 0.937 126 K HN 0.761 nan 8.250 nan 0.000 0.491 127 K N 0.000 120.426 120.400 0.043 0.000 2.780 127 K HA 0.000 4.321 4.320 0.001 0.000 0.191 127 K CA 0.000 nan 56.287 nan 0.000 0.838 127 K CB 0.000 nan 32.500 nan 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543