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 1a44_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVDLSKWSGP LSLQEVDERP QHPLQVKYGG AEVDELGKVL TPTQVKNRPT DATA SEQUENCE SITWDGLDPG KLYTLVLTDP DAPSRKDPKY REWHHFLVVN MKGNNISSGT DATA SEQUENCE VLSDYVGSGP PKGTGLHRYV WLVYEQEGPL KCDEPILSNR SGDHRGKFKV DATA SEQUENCE ASFRKKYELG APVAGTCYQA EWDDYVPKLY EQLSG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.138 63.100 0.063 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 V N 2.248 122.218 119.914 0.093 0.000 2.353 2 V HA 0.244 4.368 4.120 0.006 0.000 0.264 2 V C 0.076 176.243 176.094 0.121 0.000 1.049 2 V CA 0.028 62.400 62.300 0.120 0.000 0.896 2 V CB 1.080 32.986 31.823 0.139 0.000 1.025 2 V HN 0.636 nan 8.190 nan 0.000 0.475 3 D N 4.815 125.287 120.400 0.121 0.000 2.456 3 D HA 0.239 4.883 4.640 0.006 0.000 0.219 3 D C 0.917 177.306 176.300 0.148 0.000 1.126 3 D CA -0.187 53.880 54.000 0.112 0.000 0.890 3 D CB 1.073 41.928 40.800 0.090 0.000 1.025 3 D HN 0.437 nan 8.370 nan 0.000 0.511 4 L N 2.511 123.820 121.223 0.144 0.000 2.551 4 L HA -0.086 4.258 4.340 0.006 0.000 0.228 4 L C 2.249 179.217 176.870 0.164 0.000 1.153 4 L CA 0.560 55.510 54.840 0.183 0.000 0.851 4 L CB -0.374 41.722 42.059 0.062 0.000 0.959 4 L HN 0.375 nan 8.230 nan 0.000 0.451 5 S N -0.633 115.136 115.700 0.114 0.000 2.474 5 S HA -0.105 4.369 4.470 0.006 0.000 0.235 5 S C 1.608 176.283 174.600 0.125 0.000 0.997 5 S CA 0.616 58.877 58.200 0.101 0.000 0.949 5 S CB -0.106 63.135 63.200 0.069 0.000 0.766 5 S HN 0.268 nan 8.310 nan 0.000 0.517 6 K N 0.430 120.917 120.400 0.145 0.000 2.437 6 K HA 0.150 4.473 4.320 0.006 0.000 0.198 6 K C 1.118 177.817 176.600 0.164 0.000 1.024 6 K CA -0.304 56.059 56.287 0.126 0.000 1.148 6 K CB -0.590 31.966 32.500 0.093 0.000 0.860 6 K HN 0.598 nan 8.250 nan 0.000 0.515 7 W N 1.719 123.034 121.300 0.025 0.000 2.321 7 W HA -0.176 4.487 4.660 0.006 0.000 0.306 7 W C 0.219 176.750 176.519 0.020 0.000 1.217 7 W CA 1.358 58.718 57.345 0.024 0.000 1.257 7 W CB 0.251 29.723 29.460 0.020 0.000 1.145 7 W HN -0.056 nan 8.180 nan 0.000 0.509 8 S N -0.069 115.744 115.700 0.189 0.000 2.573 8 S HA 0.249 4.722 4.470 0.006 0.000 0.244 8 S C 0.668 175.290 174.600 0.037 0.000 0.984 8 S CA 0.023 58.273 58.200 0.084 0.000 1.001 8 S CB 0.271 63.551 63.200 0.133 0.000 0.788 8 S HN 0.247 nan 8.310 nan 0.000 0.456 9 G N 2.882 111.694 108.800 0.021 0.000 2.666 9 G HA2 0.242 4.206 3.960 0.006 0.000 0.207 9 G HA3 0.242 4.206 3.960 0.006 0.000 0.207 9 G C -1.385 173.503 174.900 -0.020 0.000 1.481 9 G CA -0.644 44.462 45.100 0.010 0.000 1.071 9 G HN 0.155 nan 8.290 nan 0.000 0.572 10 P HA -0.068 nan 4.420 nan 0.000 0.218 10 P C 1.933 179.197 177.300 -0.059 0.000 1.148 10 P CA 0.922 64.003 63.100 -0.031 0.000 0.822 10 P CB 0.034 31.723 31.700 -0.018 0.000 0.784 11 L N -1.012 120.160 121.223 -0.084 0.000 2.362 11 L HA -0.037 4.306 4.340 0.006 0.000 0.219 11 L C 0.745 177.505 176.870 -0.184 0.000 1.134 11 L CA 0.568 55.325 54.840 -0.138 0.000 0.807 11 L CB -1.014 40.938 42.059 -0.179 0.000 0.927 11 L HN -0.085 nan 8.230 nan 0.000 0.447 12 S N 0.107 115.712 115.700 -0.158 0.000 3.550 12 S HA -0.172 4.301 4.470 0.006 0.000 0.372 12 S C 1.020 175.486 174.600 -0.224 0.000 0.966 12 S CA 0.133 58.249 58.200 -0.141 0.000 1.229 12 S CB -1.456 61.688 63.200 -0.094 0.000 0.917 12 S HN 0.352 nan 8.310 nan 0.000 0.496 13 L N 0.642 121.606 121.223 -0.431 0.000 2.552 13 L HA -0.078 4.265 4.340 0.006 0.000 0.227 13 L C 2.647 179.341 176.870 -0.294 0.000 1.146 13 L CA 0.875 55.317 54.840 -0.663 0.000 0.858 13 L CB -0.304 40.736 42.059 -1.698 0.000 0.969 13 L HN 0.596 nan 8.230 nan 0.000 0.451 14 Q N 0.450 120.216 119.800 -0.056 0.000 2.488 14 Q HA -0.179 4.165 4.340 0.006 0.000 0.211 14 Q C 1.090 177.147 176.000 0.094 0.000 0.967 14 Q CA 1.057 56.965 55.803 0.175 0.000 0.926 14 Q CB -0.204 28.643 28.738 0.181 0.000 0.992 14 Q HN 0.560 nan 8.270 nan 0.000 0.506 15 E N 0.371 120.579 120.200 0.014 0.000 2.338 15 E HA -0.056 4.297 4.350 0.006 0.000 0.197 15 E C 1.567 178.189 176.600 0.037 0.000 1.007 15 E CA 0.981 57.386 56.400 0.009 0.000 0.849 15 E CB 0.377 30.057 29.700 -0.034 0.000 0.774 15 E HN 0.220 nan 8.360 nan 0.000 0.506 16 V N -0.126 119.828 119.914 0.066 0.000 2.721 16 V HA 0.084 4.208 4.120 0.006 0.000 0.236 16 V C 0.439 176.654 176.094 0.203 0.000 1.116 16 V CA 0.532 62.903 62.300 0.118 0.000 1.148 16 V CB 0.508 32.393 31.823 0.102 0.000 0.886 16 V HN 0.092 nan 8.190 nan 0.000 0.490 17 D N -1.376 119.207 120.400 0.306 0.000 2.671 17 D HA 0.222 4.866 4.640 0.006 0.000 0.273 17 D C -1.077 175.461 176.300 0.397 0.000 1.264 17 D CA -0.508 53.684 54.000 0.320 0.000 0.788 17 D CB 1.595 42.603 40.800 0.346 0.000 1.324 17 D HN 0.436 nan 8.370 nan 0.000 0.424 18 E N 0.410 120.742 120.200 0.220 0.000 2.409 18 E HA 0.137 4.490 4.350 0.006 0.000 0.257 18 E C 0.189 176.668 176.600 -0.201 0.000 1.150 18 E CA -0.611 55.852 56.400 0.105 0.000 0.942 18 E CB 1.078 30.802 29.700 0.040 0.000 0.979 18 E HN 0.229 nan 8.360 nan 0.000 0.447 19 R N 1.897 122.123 120.500 -0.456 0.000 2.538 19 R HA 0.080 4.423 4.340 0.006 0.000 0.282 19 R C -2.081 173.764 176.300 -0.759 0.000 1.009 19 R CA -1.059 54.377 56.100 -1.108 0.000 1.063 19 R CB 0.094 30.068 30.300 -0.543 0.000 0.945 19 R HN 0.454 nan 8.270 nan 0.000 0.414 20 P HA 0.080 nan 4.420 nan 0.000 0.274 20 P C -0.193 176.856 177.300 -0.418 0.000 1.256 20 P CA -0.244 62.518 63.100 -0.562 0.000 0.795 20 P CB 0.581 31.948 31.700 -0.554 0.000 1.038 21 Q N -0.741 118.840 119.800 -0.366 0.000 2.123 21 Q HA -0.077 4.266 4.340 0.006 0.000 0.199 21 Q C -0.057 175.583 176.000 -0.599 0.000 0.966 21 Q CA 1.340 56.855 55.803 -0.480 0.000 0.845 21 Q CB -0.153 28.258 28.738 -0.544 0.000 0.907 21 Q HN 0.611 nan 8.270 nan 0.000 0.439 22 H N -0.836 118.173 119.070 -0.102 0.000 2.806 22 H HA 0.274 4.833 4.556 0.006 0.000 0.367 22 H C -2.565 172.733 175.328 -0.051 0.000 1.136 22 H CA -2.477 53.558 56.048 -0.022 0.000 1.178 22 H CB 1.611 31.440 29.762 0.112 0.000 1.718 22 H HN -0.075 nan 8.280 nan 0.000 0.540 23 P HA -0.011 nan 4.420 nan 0.000 0.271 23 P C -0.644 176.734 177.300 0.130 0.000 1.216 23 P CA -0.377 62.792 63.100 0.114 0.000 0.771 23 P CB 1.011 32.788 31.700 0.127 0.000 0.864 24 L N 4.131 125.408 121.223 0.091 0.000 2.290 24 L HA 0.223 4.566 4.340 0.006 0.000 0.284 24 L C 0.202 177.115 176.870 0.071 0.000 1.078 24 L CA 0.058 54.942 54.840 0.074 0.000 0.815 24 L CB 0.497 42.549 42.059 -0.011 0.000 1.162 24 L HN 0.297 nan 8.230 nan 0.000 0.435 25 Q N 4.137 123.973 119.800 0.060 0.000 2.296 25 Q HA 0.522 4.865 4.340 0.006 0.000 0.257 25 Q C -1.121 174.830 176.000 -0.081 0.000 0.942 25 Q CA -0.509 55.301 55.803 0.012 0.000 0.939 25 Q CB 1.901 30.644 28.738 0.008 0.000 1.198 25 Q HN 0.497 nan 8.270 nan 0.000 0.429 26 V N 3.262 123.108 119.914 -0.114 0.000 2.540 26 V HA 0.411 4.534 4.120 0.006 0.000 0.302 26 V C -0.367 175.574 176.094 -0.255 0.000 1.035 26 V CA -0.827 61.293 62.300 -0.301 0.000 0.873 26 V CB 1.797 33.364 31.823 -0.426 0.000 0.992 26 V HN 0.660 nan 8.190 nan 0.000 0.428 27 K N 3.538 123.719 120.400 -0.366 0.000 2.259 27 K HA 0.710 5.033 4.320 0.006 0.000 0.252 27 K C -1.612 174.708 176.600 -0.467 0.000 0.936 27 K CA -0.639 55.492 56.287 -0.259 0.000 0.810 27 K CB 2.383 34.782 32.500 -0.168 0.000 1.143 27 K HN 0.546 nan 8.250 nan 0.000 0.427 28 Y N -1.293 118.939 120.300 -0.113 0.000 2.686 28 Y HA 0.265 4.819 4.550 0.006 0.000 0.330 28 Y C 1.586 177.421 175.900 -0.107 0.000 1.082 28 Y CA -0.602 57.424 58.100 -0.123 0.000 1.158 28 Y CB 1.090 39.470 38.460 -0.134 0.000 1.333 28 Y HN 0.780 nan 8.280 nan 0.000 0.519 29 G N -0.329 108.508 108.800 0.062 0.000 2.432 29 G HA2 -0.015 3.948 3.960 0.006 0.000 0.219 29 G HA3 -0.015 3.948 3.960 0.006 0.000 0.219 29 G C 1.048 175.944 174.900 -0.008 0.000 1.135 29 G CA 0.990 46.086 45.100 -0.007 0.000 0.767 29 G HN 0.863 nan 8.290 nan 0.000 0.550 30 G N -1.207 107.594 108.800 0.001 0.000 4.110 30 G HA2 0.661 4.624 3.960 0.006 0.000 0.292 30 G HA3 0.661 4.624 3.960 0.006 0.000 0.292 30 G C -0.187 174.705 174.900 -0.013 0.000 1.020 30 G CA 0.910 45.999 45.100 -0.019 0.000 0.808 30 G HN 0.810 nan 8.290 nan 0.000 0.474 31 A N 0.034 122.871 122.820 0.030 0.000 2.586 31 A HA 0.867 5.190 4.320 0.006 0.000 0.290 31 A C -1.557 176.092 177.584 0.108 0.000 1.086 31 A CA -0.586 51.470 52.037 0.031 0.000 0.665 31 A CB 1.848 20.818 19.000 -0.049 0.000 1.279 31 A HN 0.409 nan 8.150 nan 0.000 0.423 32 E N -0.382 119.875 120.200 0.094 0.000 2.390 32 E HA 0.576 4.929 4.350 0.006 0.000 0.277 32 E C -1.862 174.812 176.600 0.124 0.000 0.939 32 E CA -0.638 55.829 56.400 0.113 0.000 0.769 32 E CB 2.111 31.838 29.700 0.046 0.000 1.251 32 E HN 0.654 nan 8.360 nan 0.000 0.450 33 V N 4.167 124.173 119.914 0.153 0.000 2.299 33 V HA 0.139 4.262 4.120 0.006 0.000 0.255 33 V C -0.013 176.160 176.094 0.133 0.000 1.100 33 V CA -0.050 62.358 62.300 0.181 0.000 0.938 33 V CB 0.623 32.619 31.823 0.288 0.000 1.139 33 V HN 0.788 nan 8.190 nan 0.000 0.490 34 D N 2.840 123.306 120.400 0.110 0.000 2.333 34 D HA 0.058 4.702 4.640 0.006 0.000 0.208 34 D C 0.797 177.152 176.300 0.091 0.000 0.984 34 D CA 0.737 54.788 54.000 0.085 0.000 0.873 34 D CB 0.603 41.444 40.800 0.069 0.000 0.935 34 D HN 0.690 nan 8.370 nan 0.000 0.521 35 E N -0.087 120.180 120.200 0.112 0.000 2.304 35 E HA 0.181 4.535 4.350 0.006 0.000 0.277 35 E C -1.349 175.332 176.600 0.134 0.000 0.898 35 E CA -0.876 55.589 56.400 0.108 0.000 0.764 35 E CB 1.376 31.130 29.700 0.090 0.000 1.216 35 E HN -0.123 nan 8.360 nan 0.000 0.419 36 L N 4.155 125.458 121.223 0.132 0.000 2.584 36 L HA 0.221 4.565 4.340 0.006 0.000 0.272 36 L C 1.109 178.042 176.870 0.105 0.000 1.195 36 L CA 2.300 57.224 54.840 0.140 0.000 0.920 36 L CB 0.216 42.359 42.059 0.140 0.000 1.173 36 L HN 0.882 nan 8.230 nan 0.000 0.489 37 G N 2.803 111.671 108.800 0.114 0.000 2.157 37 G HA2 -0.310 3.654 3.960 0.006 0.000 0.248 37 G HA3 -0.310 3.654 3.960 0.006 0.000 0.248 37 G C 0.544 175.520 174.900 0.128 0.000 0.979 37 G CA 0.261 45.414 45.100 0.087 0.000 0.650 37 G HN 0.752 nan 8.290 nan 0.000 0.529 38 K N 0.639 121.137 120.400 0.164 0.000 2.524 38 K HA 0.301 4.625 4.320 0.006 0.000 0.279 38 K C 0.646 177.353 176.600 0.179 0.000 0.993 38 K CA -0.093 56.286 56.287 0.153 0.000 1.030 38 K CB 0.347 32.938 32.500 0.153 0.000 0.891 38 K HN 0.063 nan 8.250 nan 0.000 0.488 39 V N 6.812 126.804 119.914 0.130 0.000 2.455 39 V HA 0.190 4.314 4.120 0.006 0.000 0.273 39 V C 0.412 176.563 176.094 0.095 0.000 1.045 39 V CA -0.258 62.122 62.300 0.133 0.000 0.976 39 V CB 0.519 32.400 31.823 0.097 0.000 0.993 39 V HN 0.627 nan 8.190 nan 0.000 0.475 40 L N 4.157 125.443 121.223 0.104 0.000 2.303 40 L HA 0.685 5.028 4.340 0.006 0.000 0.266 40 L C 0.530 177.377 176.870 -0.038 0.000 1.011 40 L CA -0.638 54.181 54.840 -0.034 0.000 0.818 40 L CB 2.560 44.474 42.059 -0.241 0.000 1.326 40 L HN 0.712 nan 8.230 nan 0.000 0.435 41 T N -3.291 111.195 114.554 -0.114 0.000 2.927 41 T HA 0.354 4.707 4.350 0.006 0.000 0.281 41 T C -2.182 172.418 174.700 -0.166 0.000 0.998 41 T CA -1.899 60.139 62.100 -0.103 0.000 1.019 41 T CB 1.779 70.587 68.868 -0.100 0.000 1.061 41 T HN 0.265 nan 8.240 nan 0.000 0.518 42 P HA -0.075 nan 4.420 nan 0.000 0.216 42 P C 1.634 178.841 177.300 -0.155 0.000 1.150 42 P CA 1.191 64.228 63.100 -0.106 0.000 0.837 42 P CB -0.249 31.422 31.700 -0.048 0.000 0.786 43 T N -0.560 113.883 114.554 -0.184 0.000 2.720 43 T HA -0.220 4.133 4.350 0.006 0.000 0.268 43 T C 1.850 176.356 174.700 -0.324 0.000 1.037 43 T CA 1.413 63.324 62.100 -0.315 0.000 1.144 43 T CB -0.715 68.030 68.868 -0.205 0.000 0.864 43 T HN 0.301 nan 8.240 nan 0.000 0.444 44 Q N 0.317 119.949 119.800 -0.279 0.000 2.170 44 Q HA -0.050 4.294 4.340 0.006 0.000 0.203 44 Q C 2.047 177.781 176.000 -0.443 0.000 0.976 44 Q CA 1.201 56.815 55.803 -0.315 0.000 0.858 44 Q CB -0.063 28.487 28.738 -0.314 0.000 0.907 44 Q HN 0.572 nan 8.270 nan 0.000 0.433 45 V N -1.626 117.992 119.914 -0.493 0.000 3.099 45 V HA 0.135 4.259 4.120 0.006 0.000 0.356 45 V C 1.310 177.338 176.094 -0.110 0.000 1.364 45 V CA -0.035 61.956 62.300 -0.516 0.000 1.229 45 V CB -0.208 31.182 31.823 -0.723 0.000 1.227 45 V HN 0.227 nan 8.190 nan 0.000 0.493 46 K N 0.341 120.633 120.400 -0.181 0.000 2.211 46 K HA 0.044 4.368 4.320 0.006 0.000 0.203 46 K C 0.629 177.285 176.600 0.093 0.000 1.050 46 K CA 0.993 57.209 56.287 -0.118 0.000 0.945 46 K CB -0.045 32.080 32.500 -0.624 0.000 0.732 46 K HN 0.566 nan 8.250 nan 0.000 0.451 47 N N 1.044 119.754 118.700 0.017 0.000 2.471 47 N HA 0.212 4.956 4.740 0.006 0.000 0.288 47 N C -0.743 174.563 175.510 -0.339 0.000 1.220 47 N CA -0.689 52.315 53.050 -0.077 0.000 0.893 47 N CB 1.372 39.797 38.487 -0.103 0.000 1.256 47 N HN 0.030 nan 8.380 nan 0.000 0.534 48 R N 0.868 120.909 120.500 -0.765 0.000 2.756 48 R HA 0.098 4.442 4.340 0.006 0.000 0.264 48 R C -1.940 174.116 176.300 -0.408 0.000 1.026 48 R CA -0.731 54.791 56.100 -0.963 0.000 1.121 48 R CB -0.366 29.518 30.300 -0.693 0.000 0.999 48 R HN 0.370 nan 8.270 nan 0.000 0.449 49 P HA -0.067 nan 4.420 nan 0.000 0.266 49 P C 0.533 177.605 177.300 -0.380 0.000 1.195 49 P CA 0.274 62.973 63.100 -0.669 0.000 0.768 49 P CB 0.522 31.713 31.700 -0.848 0.000 0.838 50 T N -1.497 112.864 114.554 -0.322 0.000 3.023 50 T HA 0.071 4.424 4.350 0.006 0.000 0.266 50 T C 0.722 175.309 174.700 -0.188 0.000 1.093 50 T CA 0.601 62.582 62.100 -0.198 0.000 1.129 50 T CB -0.144 68.640 68.868 -0.140 0.000 0.899 50 T HN 0.581 nan 8.240 nan 0.000 0.491 51 S N 0.443 115.996 115.700 -0.246 0.000 2.543 51 S HA 0.607 5.080 4.470 0.006 0.000 0.274 51 S C -1.580 172.874 174.600 -0.244 0.000 1.149 51 S CA -1.187 56.896 58.200 -0.196 0.000 0.866 51 S CB 1.199 64.311 63.200 -0.147 0.000 1.111 51 S HN 0.702 nan 8.310 nan 0.000 0.457 52 I N 0.906 121.368 120.570 -0.180 0.000 2.686 52 I HA 0.896 5.069 4.170 0.006 0.000 0.295 52 I C -0.746 175.353 176.117 -0.030 0.000 1.114 52 I CA -0.637 60.568 61.300 -0.159 0.000 1.038 52 I CB 2.159 40.038 38.000 -0.202 0.000 1.238 52 I HN 0.710 nan 8.210 nan 0.000 0.420 53 T N 1.038 115.613 114.554 0.036 0.000 2.787 53 T HA 0.789 5.142 4.350 0.006 0.000 0.297 53 T C -1.456 173.405 174.700 0.268 0.000 1.221 53 T CA -0.836 61.285 62.100 0.034 0.000 1.006 53 T CB 1.756 70.562 68.868 -0.102 0.000 1.328 53 T HN 1.057 nan 8.240 nan 0.000 0.509 54 W N -0.847 120.360 121.300 -0.155 0.000 3.298 54 W HA 0.625 5.289 4.660 0.006 0.000 0.302 54 W C -2.067 174.327 176.519 -0.209 0.000 1.255 54 W CA -0.901 56.354 57.345 -0.149 0.000 1.196 54 W CB 0.094 29.475 29.460 -0.131 0.000 1.364 54 W HN 0.517 nan 8.180 nan 0.000 0.566 55 D N 1.349 121.673 120.400 -0.128 0.000 2.450 55 D HA 0.403 5.047 4.640 0.006 0.000 0.247 55 D C 1.209 177.164 176.300 -0.574 0.000 1.162 55 D CA 2.716 56.533 54.000 -0.305 0.000 0.879 55 D CB 1.019 41.698 40.800 -0.202 0.000 1.163 55 D HN 1.081 nan 8.370 nan 0.000 0.472 56 G N 1.932 110.464 108.800 -0.446 0.000 2.213 56 G HA2 -0.262 3.701 3.960 0.006 0.000 0.226 56 G HA3 -0.262 3.701 3.960 0.006 0.000 0.226 56 G C 0.337 175.047 174.900 -0.317 0.000 0.992 56 G CA -0.019 44.894 45.100 -0.312 0.000 0.632 56 G HN 0.618 nan 8.290 nan 0.000 0.511 57 L N 1.900 122.598 121.223 -0.875 0.000 2.601 57 L HA 0.548 4.892 4.340 0.006 0.000 0.277 57 L C -0.238 176.401 176.870 -0.386 0.000 1.219 57 L CA 0.063 54.228 54.840 -1.125 0.000 0.915 57 L CB 0.723 41.801 42.059 -1.635 0.000 1.160 57 L HN 0.166 nan 8.230 nan 0.000 0.494 58 D N 6.583 126.971 120.400 -0.020 0.000 2.392 58 D HA 0.372 5.016 4.640 0.006 0.000 0.228 58 D C -2.002 174.366 176.300 0.113 0.000 1.074 58 D CA -2.165 51.882 54.000 0.079 0.000 0.838 58 D CB 1.878 42.782 40.800 0.173 0.000 1.067 58 D HN 0.401 nan 8.370 nan 0.000 0.511 59 P HA 0.064 nan 4.420 nan 0.000 0.226 59 P C 1.103 178.428 177.300 0.042 0.000 1.153 59 P CA 0.478 63.585 63.100 0.012 0.000 0.777 59 P CB 0.363 32.041 31.700 -0.037 0.000 0.794 60 G N -1.169 107.652 108.800 0.035 0.000 2.985 60 G HA2 0.011 3.975 3.960 0.006 0.000 0.209 60 G HA3 0.011 3.975 3.960 0.006 0.000 0.209 60 G C 0.576 175.482 174.900 0.010 0.000 1.165 60 G CA 0.021 45.134 45.100 0.021 0.000 0.776 60 G HN 0.228 nan 8.290 nan 0.000 0.541 61 K N -0.427 119.984 120.400 0.019 0.000 2.258 61 K HA 0.668 4.991 4.320 0.006 0.000 0.236 61 K C -0.806 175.689 176.600 -0.174 0.000 1.008 61 K CA -0.716 55.495 56.287 -0.126 0.000 0.869 61 K CB 1.860 34.201 32.500 -0.264 0.000 1.171 61 K HN -0.043 nan 8.250 nan 0.000 0.447 62 L N 1.662 122.704 121.223 -0.301 0.000 2.325 62 L HA 0.499 4.843 4.340 0.006 0.000 0.278 62 L C -1.127 175.536 176.870 -0.345 0.000 1.023 62 L CA -0.800 53.935 54.840 -0.173 0.000 0.811 62 L CB 0.747 42.764 42.059 -0.069 0.000 1.249 62 L HN 0.528 nan 8.230 nan 0.000 0.431 63 Y N -0.356 120.024 120.300 0.132 0.000 2.581 63 Y HA 0.449 5.002 4.550 0.005 0.000 0.345 63 Y C 0.000 175.988 175.900 0.145 0.000 1.036 63 Y CA -0.813 57.385 58.100 0.163 0.000 1.042 63 Y CB 2.446 41.038 38.460 0.219 0.000 1.289 63 Y HN 0.334 nan 8.280 nan 0.000 0.471 64 T N 3.079 117.852 114.554 0.365 0.000 2.794 64 T HA 0.554 4.908 4.350 0.006 0.000 0.280 64 T C -1.565 173.317 174.700 0.303 0.000 0.987 64 T CA -0.456 61.831 62.100 0.311 0.000 0.993 64 T CB 0.829 69.927 68.868 0.385 0.000 0.939 64 T HN 0.392 nan 8.240 nan 0.000 0.449 65 L N 5.108 126.446 121.223 0.191 0.000 2.362 65 L HA 0.827 5.170 4.340 0.006 0.000 0.275 65 L C -1.344 175.639 176.870 0.189 0.000 0.998 65 L CA -0.507 54.447 54.840 0.190 0.000 0.820 65 L CB 1.546 43.687 42.059 0.137 0.000 1.270 65 L HN 0.446 nan 8.230 nan 0.000 0.415 66 V N 5.191 125.292 119.914 0.311 0.000 2.789 66 V HA 0.581 4.705 4.120 0.006 0.000 0.311 66 V C -1.065 175.173 176.094 0.240 0.000 1.073 66 V CA -0.661 61.782 62.300 0.238 0.000 0.921 66 V CB 1.854 33.845 31.823 0.279 0.000 1.009 66 V HN 0.704 nan 8.190 nan 0.000 0.426 67 L N 3.197 124.455 121.223 0.060 0.000 2.356 67 L HA 0.915 5.258 4.340 0.006 0.000 0.277 67 L C -0.386 176.454 176.870 -0.049 0.000 0.996 67 L CA 0.434 55.108 54.840 -0.278 0.000 0.822 67 L CB 1.944 43.539 42.059 -0.773 0.000 1.256 67 L HN 0.847 nan 8.230 nan 0.000 0.413 68 T N 2.347 116.884 114.554 -0.028 0.000 2.916 68 T HA 0.436 4.790 4.350 0.006 0.000 0.305 68 T C -1.919 172.798 174.700 0.029 0.000 1.119 68 T CA -0.495 61.681 62.100 0.126 0.000 1.008 68 T CB 1.260 70.271 68.868 0.239 0.000 1.129 68 T HN 0.686 nan 8.240 nan 0.000 0.480 69 D N 3.854 124.324 120.400 0.117 0.000 2.441 69 D HA 0.418 5.061 4.640 0.006 0.000 0.231 69 D C -1.563 174.763 176.300 0.043 0.000 1.073 69 D CA -2.371 51.585 54.000 -0.072 0.000 0.850 69 D CB 2.030 42.849 40.800 0.031 0.000 1.062 69 D HN 0.216 nan 8.370 nan 0.000 0.524 70 P HA 0.075 nan 4.420 nan 0.000 0.236 70 P C -0.316 176.945 177.300 -0.064 0.000 1.177 70 P CA 0.336 63.428 63.100 -0.015 0.000 0.773 70 P CB 0.579 32.245 31.700 -0.056 0.000 0.878 71 D N 0.249 120.549 120.400 -0.166 0.000 2.894 71 D HA 0.304 4.947 4.640 0.006 0.000 0.273 71 D C 0.143 176.216 176.300 -0.378 0.000 1.328 71 D CA -0.189 53.619 54.000 -0.321 0.000 0.845 71 D CB 0.342 40.841 40.800 -0.501 0.000 1.072 71 D HN 0.063 nan 8.370 nan 0.000 0.484 72 A N 1.879 124.676 122.820 -0.038 0.000 2.274 72 A HA 0.469 4.793 4.320 0.006 0.000 0.309 72 A C -1.456 176.194 177.584 0.110 0.000 1.226 72 A CA -1.207 50.904 52.037 0.124 0.000 0.853 72 A CB 1.297 20.500 19.000 0.338 0.000 1.146 72 A HN -0.073 nan 8.150 nan 0.000 0.518 73 P HA -0.014 nan 4.420 nan 0.000 0.231 73 P C 0.286 177.579 177.300 -0.012 0.000 1.168 73 P CA 1.163 64.341 63.100 0.129 0.000 0.779 73 P CB 0.228 32.008 31.700 0.133 0.000 0.844 74 S N -2.303 113.283 115.700 -0.191 0.000 2.596 74 S HA 0.431 4.905 4.470 0.006 0.000 0.270 74 S C 0.732 175.142 174.600 -0.316 0.000 1.155 74 S CA -0.894 57.121 58.200 -0.308 0.000 0.827 74 S CB 2.064 65.194 63.200 -0.116 0.000 1.130 74 S HN -0.166 nan 8.310 nan 0.000 0.467 75 R N 0.741 121.053 120.500 -0.312 0.000 2.115 75 R HA 0.097 4.441 4.340 0.006 0.000 0.230 75 R C 1.710 177.927 176.300 -0.139 0.000 1.111 75 R CA 1.360 57.330 56.100 -0.216 0.000 0.976 75 R CB -0.246 29.948 30.300 -0.177 0.000 0.870 75 R HN 0.730 nan 8.270 nan 0.000 0.445 76 K N -0.681 119.651 120.400 -0.114 0.000 2.217 76 K HA -0.089 4.234 4.320 0.006 0.000 0.202 76 K C -0.031 176.518 176.600 -0.085 0.000 1.051 76 K CA 0.984 57.221 56.287 -0.083 0.000 0.952 76 K CB 0.242 32.704 32.500 -0.063 0.000 0.736 76 K HN 0.022 nan 8.250 nan 0.000 0.453 77 D N 0.174 120.512 120.400 -0.103 0.000 2.552 77 D HA 0.088 4.732 4.640 0.006 0.000 0.285 77 D C -2.584 173.633 176.300 -0.138 0.000 1.206 77 D CA -2.131 51.804 54.000 -0.108 0.000 0.826 77 D CB 1.062 41.804 40.800 -0.098 0.000 1.179 77 D HN -0.099 nan 8.370 nan 0.000 0.508 78 P HA 0.119 nan 4.420 nan 0.000 0.218 78 P C 0.521 177.741 177.300 -0.132 0.000 1.793 78 P CA -0.199 62.827 63.100 -0.123 0.000 0.941 78 P CB -0.158 31.483 31.700 -0.097 0.000 1.919 79 K N -0.321 119.925 120.400 -0.256 0.000 2.365 79 K HA -0.108 4.215 4.320 0.006 0.000 0.199 79 K C 0.161 176.541 176.600 -0.367 0.000 1.045 79 K CA 1.048 57.124 56.287 -0.350 0.000 0.962 79 K CB -0.407 31.816 32.500 -0.462 0.000 0.759 79 K HN 0.125 nan 8.250 nan 0.000 0.469 80 Y N 1.890 122.248 120.300 0.096 0.000 2.625 80 Y HA 0.269 4.825 4.550 0.010 0.000 0.285 80 Y C 0.115 176.118 175.900 0.173 0.000 1.168 80 Y CA -1.430 56.765 58.100 0.158 0.000 1.250 80 Y CB -0.347 38.267 38.460 0.258 0.000 1.130 80 Y HN 0.009 nan 8.280 nan 0.000 0.526 81 R N 2.263 122.872 120.500 0.181 0.000 2.481 81 R HA -0.066 4.277 4.340 0.006 0.000 0.291 81 R C -0.482 175.929 176.300 0.185 0.000 0.934 81 R CA 0.435 56.624 56.100 0.148 0.000 1.116 81 R CB 0.287 30.622 30.300 0.059 0.000 0.895 81 R HN 0.364 nan 8.270 nan 0.000 0.410 82 E N 3.702 124.035 120.200 0.221 0.000 2.313 82 E HA 0.036 4.389 4.350 0.006 0.000 0.272 82 E C -1.240 175.605 176.600 0.408 0.000 1.038 82 E CA -0.325 56.253 56.400 0.296 0.000 0.863 82 E CB 0.850 30.741 29.700 0.318 0.000 1.060 82 E HN 0.560 nan 8.360 nan 0.000 0.402 83 W N 5.467 126.917 121.300 0.250 0.000 2.283 83 W HA 0.095 4.751 4.660 -0.006 0.000 0.317 83 W C -0.281 176.402 176.519 0.273 0.000 1.042 83 W CA -0.613 56.876 57.345 0.240 0.000 1.348 83 W CB 0.516 30.102 29.460 0.210 0.000 1.216 83 W HN 0.541 nan 8.180 nan 0.000 0.404 84 H N 3.316 122.372 119.070 -0.024 0.000 2.620 84 H HA 0.204 4.763 4.556 0.005 0.000 0.313 84 H C 0.053 175.312 175.328 -0.116 0.000 1.075 84 H CA 0.146 56.123 56.048 -0.119 0.000 1.397 84 H CB 0.866 30.163 29.762 -0.774 0.000 1.446 84 H HN 0.634 nan 8.280 nan 0.000 0.493 85 H N 2.547 121.561 119.070 -0.094 0.000 2.516 85 H HA 0.060 4.621 4.556 0.008 0.000 0.284 85 H C -0.517 174.765 175.328 -0.076 0.000 0.999 85 H CA 0.377 56.373 56.048 -0.086 0.000 1.303 85 H CB 0.733 30.448 29.762 -0.079 0.000 1.452 85 H HN 0.366 nan 8.280 nan 0.000 0.530 86 F N 1.075 120.974 119.950 -0.086 0.000 2.635 86 F HA 0.389 4.919 4.527 0.005 0.000 0.314 86 F C -1.972 173.836 175.800 0.014 0.000 1.119 86 F CA -1.375 56.633 58.000 0.015 0.000 1.000 86 F CB 1.593 40.731 39.000 0.230 0.000 1.278 86 F HN -0.180 nan 8.300 nan 0.000 0.446 87 L N 6.802 127.935 121.223 -0.148 0.000 2.491 87 L HA 0.787 5.130 4.340 0.006 0.000 0.267 87 L C -1.947 174.739 176.870 -0.306 0.000 0.971 87 L CA -0.423 54.275 54.840 -0.236 0.000 0.857 87 L CB 1.663 43.583 42.059 -0.233 0.000 1.226 87 L HN 0.339 nan 8.230 nan 0.000 0.408 88 V N 5.284 125.016 119.914 -0.302 0.000 2.588 88 V HA 0.789 4.913 4.120 0.006 0.000 0.304 88 V C -0.334 175.735 176.094 -0.042 0.000 1.042 88 V CA -0.475 61.692 62.300 -0.223 0.000 0.877 88 V CB 2.127 33.749 31.823 -0.336 0.000 0.996 88 V HN 0.627 nan 8.190 nan 0.000 0.425 89 V N 1.463 121.378 119.914 0.002 0.000 3.113 89 V HA 0.724 4.847 4.120 0.006 0.000 0.316 89 V C 0.224 176.346 176.094 0.046 0.000 1.125 89 V CA -0.956 61.376 62.300 0.053 0.000 1.026 89 V CB 1.843 33.691 31.823 0.041 0.000 1.080 89 V HN 0.816 nan 8.190 nan 0.000 0.444 90 N N -0.105 118.628 118.700 0.055 0.000 2.735 90 N HA -0.196 4.548 4.740 0.006 0.000 0.248 90 N C -0.303 175.252 175.510 0.075 0.000 1.083 90 N CA 1.479 54.556 53.050 0.046 0.000 0.703 90 N CB -1.136 37.363 38.487 0.021 0.000 1.005 90 N HN 1.049 nan 8.380 nan 0.000 0.550 91 M N 0.693 120.368 119.600 0.124 0.000 2.188 91 M HA 0.084 4.567 4.480 0.006 0.000 0.354 91 M C -0.032 176.385 176.300 0.194 0.000 1.342 91 M CA 0.035 55.426 55.300 0.151 0.000 1.117 91 M CB 0.465 33.175 32.600 0.184 0.000 1.670 91 M HN -0.053 nan 8.290 nan 0.000 0.466 92 K N 4.913 125.398 120.400 0.141 0.000 2.349 92 K HA 0.393 4.716 4.320 0.006 0.000 0.289 92 K C 0.793 177.504 176.600 0.185 0.000 1.064 92 K CA 0.405 56.778 56.287 0.143 0.000 0.947 92 K CB 0.310 32.856 32.500 0.077 0.000 1.007 92 K HN 1.008 nan 8.250 nan 0.000 0.478 93 G N 3.674 112.659 108.800 0.308 0.000 2.611 93 G HA2 -0.403 3.561 3.960 0.006 0.000 0.301 93 G HA3 -0.403 3.561 3.960 0.006 0.000 0.301 93 G C 0.293 175.277 174.900 0.139 0.000 1.233 93 G CA 0.507 45.748 45.100 0.235 0.000 0.993 93 G HN 0.822 nan 8.290 nan 0.000 0.553 94 N N 1.387 120.069 118.700 -0.031 0.000 2.279 94 N HA 0.021 4.764 4.740 0.006 0.000 0.226 94 N C 0.320 175.844 175.510 0.025 0.000 1.126 94 N CA 0.593 53.646 53.050 0.005 0.000 0.846 94 N CB -0.395 38.021 38.487 -0.118 0.000 1.050 94 N HN 0.735 nan 8.380 nan 0.000 0.502 95 N N 1.257 119.983 118.700 0.044 0.000 2.663 95 N HA 0.148 4.892 4.740 0.006 0.000 0.250 95 N C 0.883 176.431 175.510 0.062 0.000 1.129 95 N CA -0.279 52.792 53.050 0.035 0.000 0.995 95 N CB 0.282 38.788 38.487 0.030 0.000 1.324 95 N HN 0.102 nan 8.380 nan 0.000 0.512 96 I N 1.458 122.067 120.570 0.065 0.000 2.194 96 I HA -0.343 3.830 4.170 0.006 0.000 0.246 96 I C 2.446 178.626 176.117 0.105 0.000 1.093 96 I CA 1.172 62.535 61.300 0.105 0.000 1.355 96 I CB -0.415 37.672 38.000 0.144 0.000 1.046 96 I HN 0.583 nan 8.210 nan 0.000 0.413 97 S N 0.337 116.084 115.700 0.078 0.000 2.469 97 S HA -0.148 4.325 4.470 0.006 0.000 0.238 97 S C 1.986 176.622 174.600 0.061 0.000 0.998 97 S CA 1.172 59.414 58.200 0.071 0.000 0.957 97 S CB -0.611 62.615 63.200 0.044 0.000 0.764 97 S HN 0.588 nan 8.310 nan 0.000 0.514 98 S N 0.809 116.544 115.700 0.058 0.000 2.496 98 S HA 0.312 4.786 4.470 0.006 0.000 0.224 98 S C 1.169 175.802 174.600 0.054 0.000 0.996 98 S CA 0.034 58.265 58.200 0.051 0.000 0.927 98 S CB -0.888 62.342 63.200 0.051 0.000 0.774 98 S HN 0.688 nan 8.310 nan 0.000 0.524 99 G N 0.634 109.471 108.800 0.061 0.000 2.651 99 G HA2 0.441 4.405 3.960 0.006 0.000 0.260 99 G HA3 0.441 4.405 3.960 0.006 0.000 0.260 99 G C -0.752 174.171 174.900 0.038 0.000 1.216 99 G CA -0.454 44.676 45.100 0.050 0.000 0.913 99 G HN 0.254 nan 8.290 nan 0.000 0.535 100 T N 0.606 115.174 114.554 0.024 0.000 2.738 100 T HA 0.314 4.668 4.350 0.006 0.000 0.298 100 T C 0.232 174.935 174.700 0.005 0.000 0.962 100 T CA -0.222 61.890 62.100 0.021 0.000 0.972 100 T CB 1.127 70.004 68.868 0.015 0.000 0.928 100 T HN 0.254 nan 8.240 nan 0.000 0.474 101 V N 6.661 126.589 119.914 0.024 0.000 2.370 101 V HA 0.114 4.237 4.120 0.006 0.000 0.257 101 V C 1.469 177.577 176.094 0.023 0.000 1.064 101 V CA 0.067 62.380 62.300 0.022 0.000 0.975 101 V CB -0.133 31.759 31.823 0.116 0.000 1.067 101 V HN 0.884 nan 8.190 nan 0.000 0.485 102 L N 2.713 123.931 121.223 -0.009 0.000 2.179 102 L HA 0.072 4.415 4.340 0.006 0.000 0.208 102 L C 0.774 177.653 176.870 0.015 0.000 1.096 102 L CA 1.003 55.849 54.840 0.010 0.000 0.779 102 L CB 0.016 42.078 42.059 0.004 0.000 0.922 102 L HN 0.596 nan 8.230 nan 0.000 0.443 103 S N -0.400 115.302 115.700 0.004 0.000 2.746 103 S HA 0.211 4.684 4.470 0.006 0.000 0.273 103 S C -0.709 173.965 174.600 0.122 0.000 1.172 103 S CA -0.819 57.373 58.200 -0.014 0.000 1.116 103 S CB 1.754 64.865 63.200 -0.148 0.000 1.057 103 S HN 0.046 nan 8.310 nan 0.000 0.483 104 D N 1.331 121.815 120.400 0.140 0.000 2.368 104 D HA 0.039 4.683 4.640 0.006 0.000 0.240 104 D C -0.286 176.162 176.300 0.248 0.000 1.169 104 D CA -0.039 54.126 54.000 0.276 0.000 0.906 104 D CB 0.360 41.256 40.800 0.159 0.000 1.187 104 D HN 0.486 nan 8.370 nan 0.000 0.435 105 Y N 1.984 122.313 120.300 0.047 0.000 2.632 105 Y HA 0.254 4.809 4.550 0.008 0.000 0.329 105 Y C -0.557 175.289 175.900 -0.091 0.000 1.174 105 Y CA 0.151 58.105 58.100 -0.244 0.000 1.469 105 Y CB 0.391 38.419 38.460 -0.720 0.000 1.242 105 Y HN 0.012 nan 8.280 nan 0.000 0.540 106 V N 7.580 127.142 119.914 -0.587 0.000 2.444 106 V HA 0.438 4.561 4.120 0.006 0.000 0.294 106 V C 0.722 176.447 176.094 -0.614 0.000 1.022 106 V CA -0.507 61.538 62.300 -0.424 0.000 0.850 106 V CB 1.089 32.767 31.823 -0.242 0.000 0.992 106 V HN 1.064 nan 8.190 nan 0.000 0.426 107 G N 3.213 111.788 108.800 -0.374 0.000 2.647 107 G HA2 0.215 4.178 3.960 0.006 0.000 0.271 107 G HA3 0.215 4.178 3.960 0.006 0.000 0.271 107 G C 0.237 175.109 174.900 -0.046 0.000 1.300 107 G CA -0.297 44.703 45.100 -0.166 0.000 0.997 107 G HN 0.655 nan 8.290 nan 0.000 0.533 108 S N -0.800 114.810 115.700 -0.149 0.000 2.510 108 S HA 0.439 4.912 4.470 0.006 0.000 0.279 108 S C 0.774 175.308 174.600 -0.110 0.000 1.284 108 S CA 0.287 58.319 58.200 -0.280 0.000 1.059 108 S CB 1.145 63.952 63.200 -0.655 0.000 0.901 108 S HN 0.989 nan 8.310 nan 0.000 0.491 109 G N 4.471 113.232 108.800 -0.065 0.000 4.951 109 G HA2 0.330 4.294 3.960 0.006 0.000 0.282 109 G HA3 0.330 4.294 3.960 0.006 0.000 0.282 109 G C -2.823 172.123 174.900 0.076 0.000 1.301 109 G CA -1.110 43.954 45.100 -0.060 0.000 0.975 109 G HN 0.448 nan 8.290 nan 0.000 0.589 110 P HA 0.198 nan 4.420 nan 0.000 0.267 110 P C -2.854 174.513 177.300 0.112 0.000 1.209 110 P CA -1.177 61.766 63.100 -0.261 0.000 0.763 110 P CB 1.415 32.786 31.700 -0.549 0.000 0.816 111 P HA 0.084 nan 4.420 nan 0.000 0.268 111 P C 0.204 177.542 177.300 0.064 0.000 1.205 111 P CA 0.093 63.254 63.100 0.102 0.000 0.771 111 P CB 0.356 32.074 31.700 0.030 0.000 0.858 112 K N 2.354 122.632 120.400 -0.203 0.000 2.511 112 K HA 0.162 4.485 4.320 0.006 0.000 0.280 112 K C 1.209 177.665 176.600 -0.239 0.000 1.008 112 K CA 1.210 57.190 56.287 -0.512 0.000 1.050 112 K CB -0.645 31.098 32.500 -1.261 0.000 0.889 112 K HN 0.773 nan 8.250 nan 0.000 0.484 113 G N 2.205 110.927 108.800 -0.131 0.000 2.176 113 G HA2 -0.299 3.665 3.960 0.006 0.000 0.253 113 G HA3 -0.299 3.665 3.960 0.006 0.000 0.253 113 G C 0.586 175.482 174.900 -0.006 0.000 0.979 113 G CA 0.680 45.735 45.100 -0.075 0.000 0.641 113 G HN 0.761 nan 8.290 nan 0.000 0.530 114 T N -1.104 113.484 114.554 0.055 0.000 3.086 114 T HA 0.520 4.874 4.350 0.006 0.000 0.250 114 T C 1.982 176.770 174.700 0.146 0.000 1.074 114 T CA 1.264 63.431 62.100 0.111 0.000 0.988 114 T CB 0.481 69.485 68.868 0.227 0.000 0.988 114 T HN 2.336 nan 8.240 nan 0.000 0.530 115 G N 1.792 110.671 108.800 0.131 0.000 2.645 115 G HA2 -0.189 3.774 3.960 0.006 0.000 0.246 115 G HA3 -0.189 3.774 3.960 0.006 0.000 0.246 115 G C -0.542 174.483 174.900 0.209 0.000 1.322 115 G CA -0.431 44.746 45.100 0.130 0.000 0.898 115 G HN 0.648 nan 8.290 nan 0.000 0.573 116 L N 1.455 122.771 121.223 0.155 0.000 2.360 116 L HA 0.336 4.679 4.340 0.006 0.000 0.276 116 L C 1.003 177.993 176.870 0.199 0.000 1.121 116 L CA -0.274 54.670 54.840 0.173 0.000 0.845 116 L CB 0.359 42.477 42.059 0.099 0.000 1.143 116 L HN 0.541 nan 8.230 nan 0.000 0.452 117 H N 3.389 122.440 119.070 -0.032 0.000 2.502 117 H HA 0.401 4.959 4.556 0.004 0.000 0.338 117 H C -0.452 174.646 175.328 -0.384 0.000 1.155 117 H CA -1.115 54.787 56.048 -0.242 0.000 1.237 117 H CB 1.542 31.051 29.762 -0.422 0.000 1.534 117 H HN 0.480 nan 8.280 nan 0.000 0.523 118 R N 1.937 122.231 120.500 -0.343 0.000 2.308 118 R HA 0.183 4.526 4.340 0.006 0.000 0.305 118 R C -1.160 174.709 176.300 -0.718 0.000 1.053 118 R CA -0.210 55.661 56.100 -0.382 0.000 0.957 118 R CB 0.519 30.653 30.300 -0.277 0.000 1.022 118 R HN 0.486 nan 8.270 nan 0.000 0.461 119 Y N 1.453 121.465 120.300 -0.480 0.000 2.328 119 Y HA 0.300 4.852 4.550 0.004 0.000 0.333 119 Y C -0.244 175.358 175.900 -0.496 0.000 0.958 119 Y CA -0.885 56.819 58.100 -0.661 0.000 1.167 119 Y CB 1.665 39.361 38.460 -1.273 0.000 1.151 119 Y HN 0.204 nan 8.280 nan 0.000 0.470 120 V N 3.153 122.952 119.914 -0.192 0.000 2.384 120 V HA 0.279 4.403 4.120 0.006 0.000 0.287 120 V C -0.820 175.310 176.094 0.060 0.000 1.020 120 V CA -1.241 61.049 62.300 -0.018 0.000 0.850 120 V CB 0.806 32.634 31.823 0.008 0.000 0.987 120 V HN 0.702 nan 8.190 nan 0.000 0.436 121 W N 5.279 126.709 121.300 0.216 0.000 2.390 121 W HA 0.711 5.377 4.660 0.009 0.000 0.312 121 W C -0.694 175.920 176.519 0.158 0.000 1.123 121 W CA -0.499 56.978 57.345 0.220 0.000 1.202 121 W CB 1.411 31.012 29.460 0.234 0.000 1.251 121 W HN 0.258 nan 8.180 nan 0.000 0.511 122 L N 3.832 125.277 121.223 0.369 0.000 2.422 122 L HA 0.601 4.944 4.340 0.006 0.000 0.264 122 L C -0.788 176.041 176.870 -0.068 0.000 0.984 122 L CA -1.391 53.495 54.840 0.076 0.000 0.819 122 L CB 1.878 43.999 42.059 0.105 0.000 1.330 122 L HN 0.076 nan 8.230 nan 0.000 0.410 123 V N 3.189 122.872 119.914 -0.384 0.000 2.540 123 V HA 0.529 4.652 4.120 0.006 0.000 0.302 123 V C -1.241 174.579 176.094 -0.457 0.000 1.035 123 V CA -0.761 61.317 62.300 -0.370 0.000 0.873 123 V CB 1.827 33.223 31.823 -0.711 0.000 0.992 123 V HN 0.532 nan 8.190 nan 0.000 0.428 124 Y N 1.677 122.042 120.300 0.107 0.000 2.376 124 Y HA 0.460 5.013 4.550 0.005 0.000 0.340 124 Y C 0.328 176.385 175.900 0.261 0.000 0.965 124 Y CA -0.685 57.509 58.100 0.156 0.000 1.078 124 Y CB 1.698 40.255 38.460 0.162 0.000 1.193 124 Y HN 0.682 nan 8.280 nan 0.000 0.452 125 E N 3.346 123.765 120.200 0.364 0.000 2.316 125 E HA 0.180 4.533 4.350 0.006 0.000 0.275 125 E C -0.959 175.686 176.600 0.075 0.000 1.029 125 E CA -0.331 56.184 56.400 0.192 0.000 0.871 125 E CB 0.746 30.560 29.700 0.189 0.000 1.022 125 E HN 0.667 nan 8.360 nan 0.000 0.418 126 Q N 2.646 122.409 119.800 -0.061 0.000 2.193 126 Q HA 0.133 4.477 4.340 0.006 0.000 0.246 126 Q C 0.322 176.289 176.000 -0.056 0.000 0.959 126 Q CA -0.472 55.315 55.803 -0.026 0.000 0.904 126 Q CB 1.504 30.223 28.738 -0.032 0.000 1.238 126 Q HN 0.661 nan 8.270 nan 0.000 0.469 127 E N -0.463 119.722 120.200 -0.024 0.000 2.318 127 E HA 0.107 4.461 4.350 0.006 0.000 0.193 127 E C 0.141 176.724 176.600 -0.029 0.000 0.998 127 E CA 0.330 56.716 56.400 -0.023 0.000 0.859 127 E CB 0.535 30.232 29.700 -0.005 0.000 0.812 127 E HN 0.680 nan 8.360 nan 0.000 0.492 128 G N 0.382 109.165 108.800 -0.030 0.000 2.489 128 G HA2 0.252 4.216 3.960 0.006 0.000 0.305 128 G HA3 0.252 4.216 3.960 0.006 0.000 0.305 128 G C -2.979 171.906 174.900 -0.025 0.000 1.311 128 G CA -1.105 43.979 45.100 -0.026 0.000 0.813 128 G HN -0.187 nan 8.290 nan 0.000 0.480 129 P HA 0.326 nan 4.420 nan 0.000 0.265 129 P C -0.238 177.045 177.300 -0.029 0.000 1.193 129 P CA -0.045 63.043 63.100 -0.020 0.000 0.765 129 P CB 0.593 32.286 31.700 -0.012 0.000 0.823 130 L N 3.500 124.690 121.223 -0.054 0.000 2.357 130 L HA 0.368 4.712 4.340 0.006 0.000 0.273 130 L C 0.856 177.672 176.870 -0.090 0.000 1.080 130 L CA -0.544 54.233 54.840 -0.104 0.000 0.803 130 L CB 0.825 42.742 42.059 -0.237 0.000 1.174 130 L HN 0.361 nan 8.230 nan 0.000 0.443 131 K N 1.835 122.196 120.400 -0.065 0.000 2.404 131 K HA 0.529 4.852 4.320 0.006 0.000 0.257 131 K C -1.243 175.350 176.600 -0.012 0.000 1.026 131 K CA -0.564 55.708 56.287 -0.024 0.000 0.951 131 K CB 1.011 33.520 32.500 0.015 0.000 1.203 131 K HN 0.318 nan 8.250 nan 0.000 0.446 132 C N 2.184 121.453 119.300 -0.052 0.000 2.358 132 C HA 0.321 4.785 4.460 0.006 0.000 0.354 132 C C 0.756 175.810 174.990 0.106 0.000 1.183 132 C CA -0.567 58.453 59.018 0.003 0.000 2.150 132 C CB 0.885 28.572 27.740 -0.088 0.000 2.361 132 C HN 1.013 nan 8.230 nan 0.000 0.535 133 D N -0.698 119.814 120.400 0.187 0.000 2.440 133 D HA 0.104 4.747 4.640 0.006 0.000 0.216 133 D C -0.002 176.367 176.300 0.116 0.000 1.150 133 D CA -0.070 54.001 54.000 0.119 0.000 0.832 133 D CB -0.236 40.621 40.800 0.095 0.000 0.992 133 D HN 0.451 nan 8.370 nan 0.000 0.502 134 E N 2.354 122.654 120.200 0.165 0.000 2.398 134 E HA 0.269 4.622 4.350 0.006 0.000 0.263 134 E C -1.918 174.727 176.600 0.076 0.000 1.046 134 E CA -1.296 55.194 56.400 0.149 0.000 0.908 134 E CB 0.318 30.157 29.700 0.232 0.000 0.963 134 E HN 0.199 nan 8.360 nan 0.000 0.431 135 P HA 0.068 nan 4.420 nan 0.000 0.269 135 P C -0.562 176.747 177.300 0.015 0.000 1.215 135 P CA -0.180 62.914 63.100 -0.009 0.000 0.780 135 P CB 0.573 32.218 31.700 -0.092 0.000 0.898 136 I N 2.944 123.520 120.570 0.011 0.000 2.301 136 I HA 0.220 4.393 4.170 0.006 0.000 0.292 136 I C 0.649 176.775 176.117 0.015 0.000 1.046 136 I CA -0.423 60.889 61.300 0.020 0.000 1.282 136 I CB -0.270 37.744 38.000 0.023 0.000 1.409 136 I HN 0.218 nan 8.210 nan 0.000 0.484 137 L N 5.995 127.224 121.223 0.010 0.000 2.295 137 L HA 0.378 4.722 4.340 0.006 0.000 0.285 137 L C 0.901 177.768 176.870 -0.005 0.000 1.035 137 L CA -0.455 54.381 54.840 -0.007 0.000 0.806 137 L CB 1.647 43.673 42.059 -0.055 0.000 1.214 137 L HN 0.677 nan 8.230 nan 0.000 0.426 138 S N 0.875 116.576 115.700 0.002 0.000 2.655 138 S HA 0.145 4.619 4.470 0.006 0.000 0.265 138 S C 0.545 175.138 174.600 -0.011 0.000 1.240 138 S CA -0.596 57.610 58.200 0.011 0.000 0.986 138 S CB 0.915 64.124 63.200 0.017 0.000 0.985 138 S HN 0.743 nan 8.310 nan 0.000 0.562 139 N N -0.448 118.256 118.700 0.006 0.000 2.295 139 N HA 0.120 4.864 4.740 0.006 0.000 0.221 139 N C 0.282 175.785 175.510 -0.011 0.000 1.129 139 N CA -0.386 52.657 53.050 -0.013 0.000 0.836 139 N CB -0.319 38.174 38.487 0.010 0.000 1.040 139 N HN 0.638 nan 8.380 nan 0.000 0.494 140 R N -0.763 119.735 120.500 -0.004 0.000 2.507 140 R HA 0.276 4.619 4.340 0.006 0.000 0.298 140 R C -0.440 175.859 176.300 -0.003 0.000 0.999 140 R CA -0.192 55.907 56.100 -0.002 0.000 1.082 140 R CB 0.389 30.693 30.300 0.008 0.000 1.246 140 R HN 0.152 nan 8.270 nan 0.000 0.553 141 S N -1.830 113.865 115.700 -0.009 0.000 2.537 141 S HA 0.396 4.870 4.470 0.006 0.000 0.271 141 S C 0.273 174.870 174.600 -0.004 0.000 1.148 141 S CA -0.631 57.567 58.200 -0.003 0.000 0.868 141 S CB 1.637 64.835 63.200 -0.003 0.000 1.115 141 S HN 0.199 nan 8.310 nan 0.000 0.461 142 G N 1.348 110.171 108.800 0.038 0.000 3.042 142 G HA2 0.169 4.133 3.960 0.006 0.000 0.212 142 G HA3 0.169 4.133 3.960 0.006 0.000 0.212 142 G C -0.255 174.595 174.900 -0.083 0.000 1.166 142 G CA -0.207 44.963 45.100 0.116 0.000 0.767 142 G HN 0.675 nan 8.290 nan 0.000 0.546 143 D N 1.275 121.609 120.400 -0.110 0.000 2.493 143 D HA 0.091 4.735 4.640 0.006 0.000 0.240 143 D C 0.768 176.940 176.300 -0.214 0.000 1.142 143 D CA 0.339 54.197 54.000 -0.236 0.000 0.872 143 D CB 0.131 40.833 40.800 -0.162 0.000 1.173 143 D HN 0.372 nan 8.370 nan 0.000 0.467 144 H N 1.065 120.068 119.070 -0.112 0.000 3.047 144 H HA -0.184 4.381 4.556 0.015 0.000 0.263 144 H C 1.210 176.449 175.328 -0.148 0.000 1.168 144 H CA 0.584 56.580 56.048 -0.087 0.000 1.152 144 H CB -0.507 29.239 29.762 -0.027 0.000 1.278 144 H HN 0.442 nan 8.280 nan 0.000 0.339 145 R N 0.606 120.877 120.500 -0.383 0.000 2.112 145 R HA 0.115 4.459 4.340 0.006 0.000 0.216 145 R C 1.647 177.634 176.300 -0.520 0.000 1.080 145 R CA 0.946 56.579 56.100 -0.778 0.000 0.996 145 R CB 0.215 29.314 30.300 -2.002 0.000 0.902 145 R HN 0.246 nan 8.270 nan 0.000 0.449 146 G N 1.025 109.566 108.800 -0.431 0.000 2.537 146 G HA2 0.207 4.171 3.960 0.006 0.000 0.273 146 G HA3 0.207 4.171 3.960 0.006 0.000 0.273 146 G C -0.172 174.809 174.900 0.134 0.000 1.189 146 G CA -0.360 44.722 45.100 -0.030 0.000 0.881 146 G HN -0.003 nan 8.290 nan 0.000 0.535 147 K N -1.520 119.019 120.400 0.231 0.000 3.129 147 K HA -0.201 4.122 4.320 0.006 0.000 0.273 147 K C -0.191 176.507 176.600 0.162 0.000 1.123 147 K CA 0.499 56.899 56.287 0.188 0.000 0.800 147 K CB -1.892 30.701 32.500 0.156 0.000 1.238 147 K HN 0.403 nan 8.250 nan 0.000 0.492 148 F N 1.514 121.480 119.950 0.027 0.000 2.389 148 F HA 0.315 4.845 4.527 0.005 0.000 0.337 148 F C 0.572 176.371 175.800 -0.001 0.000 1.112 148 F CA -0.166 57.797 58.000 -0.061 0.000 1.192 148 F CB 0.732 39.623 39.000 -0.182 0.000 1.185 148 F HN -0.188 nan 8.300 nan 0.000 0.552 149 K N 5.853 125.858 120.400 -0.658 0.000 2.616 149 K HA 0.189 4.512 4.320 0.006 0.000 0.241 149 K C 0.421 176.715 176.600 -0.511 0.000 0.961 149 K CA -0.276 55.799 56.287 -0.353 0.000 0.942 149 K CB 1.388 33.772 32.500 -0.194 0.000 1.153 149 K HN 0.656 nan 8.250 nan 0.000 0.452 150 V N 2.707 122.520 119.914 -0.168 0.000 2.392 150 V HA -0.281 3.843 4.120 0.006 0.000 0.249 150 V C 1.869 177.995 176.094 0.054 0.000 1.059 150 V CA 2.809 65.145 62.300 0.061 0.000 1.051 150 V CB -0.105 31.942 31.823 0.374 0.000 0.658 150 V HN 0.786 nan 8.190 nan 0.000 0.455 151 A N -1.009 121.838 122.820 0.045 0.000 1.969 151 A HA -0.139 4.184 4.320 0.006 0.000 0.218 151 A C 2.416 179.968 177.584 -0.054 0.000 1.169 151 A CA 2.117 54.173 52.037 0.032 0.000 0.635 151 A CB -0.617 18.419 19.000 0.059 0.000 0.810 151 A HN 0.609 nan 8.150 nan 0.000 0.445 152 S N -1.071 114.566 115.700 -0.105 0.000 2.371 152 S HA -0.063 4.410 4.470 0.006 0.000 0.224 152 S C 1.641 176.148 174.600 -0.155 0.000 1.029 152 S CA 1.141 59.258 58.200 -0.139 0.000 0.978 152 S CB -0.527 62.577 63.200 -0.160 0.000 0.833 152 S HN 0.643 nan 8.310 nan 0.000 0.466 153 F N 3.908 123.676 119.950 -0.305 0.000 2.065 153 F HA -0.264 4.266 4.527 0.006 0.000 0.298 153 F C 2.316 178.059 175.800 -0.096 0.000 1.112 153 F CA 2.071 59.963 58.000 -0.181 0.000 1.212 153 F CB -0.305 38.605 39.000 -0.149 0.000 0.975 153 F HN 0.121 nan 8.300 nan 0.000 0.476 154 R N 0.416 120.862 120.500 -0.090 0.000 2.115 154 R HA -0.058 4.285 4.340 0.006 0.000 0.230 154 R C 1.888 178.031 176.300 -0.263 0.000 1.111 154 R CA 1.738 57.649 56.100 -0.315 0.000 0.976 154 R CB -0.844 28.966 30.300 -0.817 0.000 0.870 154 R HN 0.216 nan 8.270 nan 0.000 0.445 155 K N 0.821 121.096 120.400 -0.208 0.000 2.155 155 K HA -0.060 4.264 4.320 0.006 0.000 0.203 155 K C 1.952 178.408 176.600 -0.240 0.000 1.052 155 K CA 1.306 57.491 56.287 -0.170 0.000 0.948 155 K CB -0.052 32.376 32.500 -0.120 0.000 0.728 155 K HN 0.255 nan 8.250 nan 0.000 0.448 156 K N 0.428 120.615 120.400 -0.355 0.000 2.063 156 K HA -0.181 4.143 4.320 0.006 0.000 0.208 156 K C 0.768 176.940 176.600 -0.713 0.000 1.048 156 K CA 1.521 57.478 56.287 -0.549 0.000 0.928 156 K CB -0.040 32.040 32.500 -0.699 0.000 0.713 156 K HN 0.127 nan 8.250 nan 0.000 0.442 157 Y N 1.417 121.505 120.300 -0.353 0.000 2.583 157 Y HA 0.196 4.749 4.550 0.005 0.000 0.294 157 Y C -0.413 175.377 175.900 -0.183 0.000 1.170 157 Y CA -0.013 57.918 58.100 -0.282 0.000 1.265 157 Y CB 0.119 38.356 38.460 -0.372 0.000 1.119 157 Y HN 0.163 nan 8.280 nan 0.000 0.522 158 E N 0.114 120.255 120.200 -0.099 0.000 2.476 158 E HA -0.234 4.119 4.350 0.006 0.000 0.251 158 E C -0.758 175.830 176.600 -0.020 0.000 1.130 158 E CA 0.192 56.557 56.400 -0.058 0.000 0.736 158 E CB -1.741 27.935 29.700 -0.040 0.000 1.298 158 E HN 0.466 nan 8.360 nan 0.000 0.400 159 L N -0.008 121.196 121.223 -0.030 0.000 2.357 159 L HA 0.518 4.861 4.340 0.006 0.000 0.273 159 L C 1.450 178.350 176.870 0.049 0.000 1.080 159 L CA -0.233 54.620 54.840 0.022 0.000 0.803 159 L CB 0.952 43.013 42.059 0.003 0.000 1.174 159 L HN 0.102 nan 8.230 nan 0.000 0.443 160 G N 0.697 109.566 108.800 0.114 0.000 2.494 160 G HA2 0.508 4.471 3.960 0.006 0.000 0.270 160 G HA3 0.508 4.471 3.960 0.006 0.000 0.270 160 G C -0.147 174.875 174.900 0.204 0.000 1.423 160 G CA -0.236 44.933 45.100 0.115 0.000 1.055 160 G HN 0.803 nan 8.290 nan 0.000 0.536 161 A N 0.196 123.094 122.820 0.131 0.000 2.507 161 A HA 0.481 4.805 4.320 0.006 0.000 0.235 161 A C -1.918 175.717 177.584 0.084 0.000 1.070 161 A CA -0.560 51.544 52.037 0.111 0.000 0.768 161 A CB -0.416 18.589 19.000 0.008 0.000 1.011 161 A HN 0.427 nan 8.150 nan 0.000 0.502 162 P HA 0.079 nan 4.420 nan 0.000 0.265 162 P C 1.074 178.202 177.300 -0.287 0.000 1.193 162 P CA 0.262 63.102 63.100 -0.433 0.000 0.765 162 P CB 0.358 31.708 31.700 -0.583 0.000 0.823 163 V N 0.424 120.184 119.914 -0.257 0.000 2.788 163 V HA 0.325 4.449 4.120 0.006 0.000 0.251 163 V C 0.683 176.585 176.094 -0.320 0.000 1.068 163 V CA 1.293 63.497 62.300 -0.160 0.000 1.090 163 V CB -1.037 30.821 31.823 0.058 0.000 0.710 163 V HN 0.609 nan 8.190 nan 0.000 0.467 164 A N -1.293 121.190 122.820 -0.562 0.000 2.594 164 A HA 0.911 5.235 4.320 0.006 0.000 0.295 164 A C -0.283 177.072 177.584 -0.382 0.000 1.071 164 A CA -0.005 51.707 52.037 -0.542 0.000 0.685 164 A CB 1.442 19.799 19.000 -1.071 0.000 1.285 164 A HN 1.311 nan 8.150 nan 0.000 0.405 165 G N -0.865 107.827 108.800 -0.180 0.000 2.601 165 G HA2 0.746 4.709 3.960 0.006 0.000 0.291 165 G HA3 0.746 4.709 3.960 0.006 0.000 0.291 165 G C -0.953 174.103 174.900 0.260 0.000 1.456 165 G CA 0.430 45.557 45.100 0.045 0.000 0.804 165 G HN 1.405 nan 8.290 nan 0.000 0.499 166 T N -2.075 112.747 114.554 0.447 0.000 2.711 166 T HA 0.616 4.970 4.350 0.006 0.000 0.302 166 T C -1.791 173.162 174.700 0.422 0.000 1.373 166 T CA 0.102 62.474 62.100 0.453 0.000 1.000 166 T CB 1.340 70.413 68.868 0.341 0.000 1.483 166 T HN 1.731 nan 8.240 nan 0.000 0.499 167 C N 2.850 122.337 119.300 0.311 0.000 2.701 167 C HA 0.881 5.345 4.460 0.006 0.000 0.336 167 C C -1.579 173.571 174.990 0.266 0.000 1.123 167 C CA -0.724 58.404 59.018 0.185 0.000 1.326 167 C CB -0.391 27.321 27.740 -0.047 0.000 1.833 167 C HN 0.868 nan 8.230 nan 0.000 0.473 168 Y N 3.108 123.563 120.300 0.260 0.000 2.549 168 Y HA 0.819 5.372 4.550 0.005 0.000 0.339 168 Y C -0.331 175.705 175.900 0.227 0.000 1.053 168 Y CA -0.872 57.361 58.100 0.222 0.000 1.105 168 Y CB 0.856 39.458 38.460 0.236 0.000 1.258 168 Y HN 0.723 nan 8.280 nan 0.000 0.478 169 Q N 1.356 121.324 119.800 0.281 0.000 2.297 169 Q HA 0.877 5.220 4.340 0.006 0.000 0.268 169 Q C -1.436 174.783 176.000 0.367 0.000 1.045 169 Q CA -1.448 54.491 55.803 0.226 0.000 0.861 169 Q CB 2.434 31.250 28.738 0.129 0.000 1.344 169 Q HN 0.974 nan 8.270 nan 0.000 0.452 170 A N 1.358 124.403 122.820 0.375 0.000 2.566 170 A HA 0.543 4.867 4.320 0.006 0.000 0.297 170 A C -1.494 176.221 177.584 0.218 0.000 1.059 170 A CA -0.781 51.423 52.037 0.279 0.000 0.691 170 A CB 1.544 20.666 19.000 0.204 0.000 1.282 170 A HN 0.766 nan 8.150 nan 0.000 0.401 171 E N 0.642 120.928 120.200 0.142 0.000 2.393 171 E HA 0.521 4.874 4.350 0.006 0.000 0.265 171 E C -0.543 176.148 176.600 0.150 0.000 0.941 171 E CA -0.944 55.542 56.400 0.143 0.000 0.801 171 E CB 0.974 30.770 29.700 0.161 0.000 1.313 171 E HN 0.703 nan 8.360 nan 0.000 0.435 172 W N 2.567 123.866 121.300 -0.002 0.000 2.364 172 W HA 0.018 4.679 4.660 0.002 0.000 0.343 172 W C -0.394 176.133 176.519 0.013 0.000 1.237 172 W CA 1.424 58.767 57.345 -0.003 0.000 1.319 172 W CB 0.507 29.960 29.460 -0.011 0.000 1.179 172 W HN 0.720 nan 8.180 nan 0.000 0.578 173 D N 1.800 121.744 120.400 -0.760 0.000 2.664 173 D HA 0.101 4.745 4.640 0.006 0.000 0.292 173 D C 0.205 175.548 176.300 -1.595 0.000 1.214 173 D CA -0.207 53.322 54.000 -0.785 0.000 0.932 173 D CB 0.396 41.010 40.800 -0.310 0.000 1.420 173 D HN 0.364 nan 8.370 nan 0.000 0.471 174 D N -1.273 118.624 120.400 -0.839 0.000 2.363 174 D HA -0.124 4.519 4.640 0.006 0.000 0.226 174 D C 1.215 177.311 176.300 -0.339 0.000 1.020 174 D CA 0.348 53.995 54.000 -0.590 0.000 0.892 174 D CB -0.573 40.139 40.800 -0.147 0.000 0.900 174 D HN 0.423 nan 8.370 nan 0.000 0.531 175 Y N 0.930 120.975 120.300 -0.425 0.000 2.475 175 Y HA 0.074 4.631 4.550 0.011 0.000 0.289 175 Y C 1.855 177.601 175.900 -0.258 0.000 1.121 175 Y CA 0.342 58.281 58.100 -0.268 0.000 1.257 175 Y CB 0.037 38.365 38.460 -0.219 0.000 1.026 175 Y HN -0.111 nan 8.280 nan 0.000 0.555 176 V N 2.016 121.548 119.914 -0.637 0.000 2.332 176 V HA -0.248 3.876 4.120 0.006 0.000 0.248 176 V C -0.330 175.645 176.094 -0.198 0.000 1.055 176 V CA 2.325 64.339 62.300 -0.477 0.000 1.038 176 V CB -1.833 29.734 31.823 -0.428 0.000 0.651 176 V HN 0.303 nan 8.190 nan 0.000 0.450 177 P HA -0.166 nan 4.420 nan 0.000 0.216 177 P C 1.620 178.874 177.300 -0.075 0.000 1.150 177 P CA 1.419 64.544 63.100 0.041 0.000 0.843 177 P CB -0.095 31.661 31.700 0.092 0.000 0.787 178 K N -1.083 119.157 120.400 -0.266 0.000 2.148 178 K HA -0.093 4.231 4.320 0.006 0.000 0.204 178 K C 1.933 178.348 176.600 -0.308 0.000 1.050 178 K CA 0.871 57.006 56.287 -0.254 0.000 0.942 178 K CB -0.917 31.442 32.500 -0.234 0.000 0.724 178 K HN 0.126 nan 8.250 nan 0.000 0.446 179 L N 0.466 121.354 121.223 -0.558 0.000 2.056 179 L HA -0.149 4.194 4.340 0.006 0.000 0.207 179 L C 1.932 178.608 176.870 -0.324 0.000 1.078 179 L CA 1.680 56.268 54.840 -0.420 0.000 0.749 179 L CB -0.746 41.007 42.059 -0.511 0.000 0.901 179 L HN 0.085 nan 8.230 nan 0.000 0.433 180 Y N 0.405 120.596 120.300 -0.181 0.000 2.274 180 Y HA -0.216 4.333 4.550 -0.000 0.000 0.290 180 Y C 2.552 178.409 175.900 -0.071 0.000 1.145 180 Y CA 1.728 59.766 58.100 -0.103 0.000 1.203 180 Y CB -0.294 38.122 38.460 -0.074 0.000 0.984 180 Y HN 0.344 nan 8.280 nan 0.000 0.533 181 E N -0.114 120.112 120.200 0.043 0.000 2.085 181 E HA -0.327 4.026 4.350 0.006 0.000 0.194 181 E C 2.167 178.763 176.600 -0.006 0.000 0.994 181 E CA 1.402 57.812 56.400 0.017 0.000 0.801 181 E CB -0.211 29.488 29.700 -0.002 0.000 0.743 181 E HN 0.558 nan 8.360 nan 0.000 0.453 182 Q N 0.731 120.508 119.800 -0.039 0.000 2.096 182 Q HA -0.178 4.165 4.340 0.006 0.000 0.204 182 Q C 2.105 178.085 176.000 -0.034 0.000 0.982 182 Q CA 1.182 56.965 55.803 -0.034 0.000 0.850 182 Q CB -0.027 28.684 28.738 -0.045 0.000 0.901 182 Q HN 0.295 nan 8.270 nan 0.000 0.422 183 L N 0.661 121.846 121.223 -0.064 0.000 2.465 183 L HA -0.040 4.303 4.340 0.006 0.000 0.224 183 L C 2.241 179.114 176.870 0.006 0.000 1.145 183 L CA 0.828 55.641 54.840 -0.044 0.000 0.834 183 L CB -0.135 41.859 42.059 -0.109 0.000 0.944 183 L HN 0.278 nan 8.230 nan 0.000 0.451 184 S N -1.052 114.659 115.700 0.018 0.000 2.575 184 S HA 0.327 4.800 4.470 0.006 0.000 0.215 184 S C 1.029 175.640 174.600 0.018 0.000 0.966 184 S CA 0.158 58.376 58.200 0.030 0.000 0.911 184 S CB 0.095 63.319 63.200 0.041 0.000 0.780 184 S HN 0.486 nan 8.310 nan 0.000 0.514 185 G N 0.000 108.807 108.800 0.011 0.000 5.446 185 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 185 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 185 G CA 0.000 45.106 45.100 0.011 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925