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 3mh8_1_B DATA FIRST_RESID 36 DATA SEQUENCE GPLPDAKPLV EEATAQTKAL KSAHMVLTVN GKIPXXSLKT LSGDLTTNPT DATA SEQUENCE AATGNVKLTL GGSDIDADFV VFDGILYATL TPNQWSDFGP AADIYDPAQV DATA SEQUENCE LNPDTGLANV LANFADAKAE GRDTINGQNT IRISGKVSAQ AVNQIAPPFN DATA SEQUENCE ATQPVPATVW IQETGDHQLA QAQLDRGSGN SVQMTLSKWG EKVQVT 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.996 3.960 0.061 0.000 0.244 36 G C 0.000 174.909 174.900 0.016 0.000 0.946 36 G CA 0.000 45.110 45.100 0.016 0.000 0.502 37 P HA 0.467 nan 4.420 nan 0.000 0.270 37 P C -0.635 176.672 177.300 0.012 0.000 1.223 37 P CA -0.155 62.951 63.100 0.010 0.000 0.785 37 P CB 0.777 32.481 31.700 0.008 0.000 0.923 38 L N 2.535 123.763 121.223 0.009 0.000 2.334 38 L HA 0.442 4.819 4.340 0.061 0.000 0.275 38 L C -1.644 175.226 176.870 0.001 0.000 1.036 38 L CA -2.067 52.778 54.840 0.008 0.000 0.807 38 L CB 1.103 43.165 42.059 0.005 0.000 1.231 38 L HN 0.402 nan 8.230 nan 0.000 0.438 39 P HA 0.058 nan 4.420 nan 0.000 0.274 39 P C -0.965 176.324 177.300 -0.019 0.000 1.237 39 P CA -0.483 62.609 63.100 -0.014 0.000 0.793 39 P CB 0.612 32.299 31.700 -0.022 0.000 0.977 40 D N 0.435 120.821 120.400 -0.023 0.000 2.487 40 D HA 0.054 4.730 4.640 0.061 0.000 0.243 40 D C 1.228 177.510 176.300 -0.030 0.000 1.154 40 D CA 0.241 54.228 54.000 -0.022 0.000 0.876 40 D CB 1.018 41.804 40.800 -0.023 0.000 1.161 40 D HN 0.353 nan 8.370 nan 0.000 0.478 41 A N 5.784 128.594 122.820 -0.017 0.000 1.898 41 A HA -0.163 4.193 4.320 0.061 0.000 0.216 41 A C 2.075 179.650 177.584 -0.015 0.000 1.181 41 A CA 1.012 53.040 52.037 -0.014 0.000 0.620 41 A CB -0.325 18.687 19.000 0.020 0.000 0.819 41 A HN 0.598 nan 8.150 nan 0.000 0.442 42 K N -0.179 120.221 120.400 -0.001 0.000 2.015 42 K HA -0.157 4.200 4.320 0.061 0.000 0.216 42 K C -0.709 175.876 176.600 -0.024 0.000 1.052 42 K CA 2.285 58.574 56.287 0.004 0.000 0.937 42 K CB -1.405 31.096 32.500 0.003 0.000 0.719 42 K HN 0.327 nan 8.250 nan 0.000 0.446 43 P HA -0.085 nan 4.420 nan 0.000 0.222 43 P C 1.364 178.600 177.300 -0.107 0.000 1.153 43 P CA 0.534 63.594 63.100 -0.066 0.000 0.798 43 P CB 0.061 31.719 31.700 -0.068 0.000 0.796 44 L N -0.307 120.844 121.223 -0.119 0.000 2.027 44 L HA -0.103 4.273 4.340 0.061 0.000 0.206 44 L C 2.183 178.975 176.870 -0.130 0.000 1.074 44 L CA 1.815 56.556 54.840 -0.165 0.000 0.745 44 L CB -1.245 40.732 42.059 -0.136 0.000 0.898 44 L HN -0.201 nan 8.230 nan 0.000 0.433 45 V N -0.218 119.637 119.914 -0.100 0.000 2.332 45 V HA -0.303 3.853 4.120 0.061 0.000 0.248 45 V C 2.488 178.540 176.094 -0.071 0.000 1.055 45 V CA 2.002 64.239 62.300 -0.105 0.000 1.038 45 V CB -0.653 31.126 31.823 -0.074 0.000 0.651 45 V HN 0.506 nan 8.190 nan 0.000 0.450 46 E N -0.237 119.931 120.200 -0.053 0.000 2.110 46 E HA -0.270 4.116 4.350 0.061 0.000 0.193 46 E C 2.225 178.795 176.600 -0.050 0.000 0.988 46 E CA 1.379 57.755 56.400 -0.039 0.000 0.804 46 E CB -0.092 29.589 29.700 -0.030 0.000 0.745 46 E HN 0.627 nan 8.360 nan 0.000 0.458 47 E N 1.156 121.310 120.200 -0.077 0.000 2.047 47 E HA -0.146 4.240 4.350 0.061 0.000 0.191 47 E C 1.893 178.464 176.600 -0.048 0.000 0.987 47 E CA 1.419 57.776 56.400 -0.072 0.000 0.799 47 E CB -0.263 29.355 29.700 -0.136 0.000 0.752 47 E HN 0.202 nan 8.360 nan 0.000 0.449 48 A N -0.193 122.591 122.820 -0.060 0.000 1.940 48 A HA -0.219 4.138 4.320 0.061 0.000 0.219 48 A C 2.427 179.986 177.584 -0.041 0.000 1.176 48 A CA 2.295 54.301 52.037 -0.051 0.000 0.631 48 A CB -1.208 17.750 19.000 -0.070 0.000 0.814 48 A HN 0.419 nan 8.150 nan 0.000 0.446 49 T N 0.345 114.876 114.554 -0.039 0.000 2.708 49 T HA -0.021 4.365 4.350 0.061 0.000 0.266 49 T C 2.240 176.933 174.700 -0.011 0.000 1.037 49 T CA 1.625 63.713 62.100 -0.020 0.000 1.146 49 T CB -0.525 68.335 68.868 -0.014 0.000 0.865 49 T HN 0.625 nan 8.240 nan 0.000 0.435 50 A N 1.764 124.575 122.820 -0.015 0.000 1.865 50 A HA -0.171 4.186 4.320 0.061 0.000 0.217 50 A C 2.420 179.999 177.584 -0.008 0.000 1.191 50 A CA 1.301 53.332 52.037 -0.009 0.000 0.623 50 A CB -0.611 18.382 19.000 -0.011 0.000 0.826 50 A HN 0.357 nan 8.150 nan 0.000 0.444 51 Q N -0.485 119.303 119.800 -0.020 0.000 2.124 51 Q HA -0.132 4.244 4.340 0.061 0.000 0.202 51 Q C 2.208 178.198 176.000 -0.016 0.000 0.977 51 Q CA 2.028 57.812 55.803 -0.032 0.000 0.850 51 Q CB -1.071 27.626 28.738 -0.070 0.000 0.901 51 Q HN 0.699 nan 8.270 nan 0.000 0.429 52 T N 1.472 116.023 114.554 -0.005 0.000 2.746 52 T HA -0.103 4.284 4.350 0.061 0.000 0.267 52 T C 1.753 176.477 174.700 0.040 0.000 1.039 52 T CA 1.131 63.250 62.100 0.032 0.000 1.142 52 T CB -0.047 68.843 68.868 0.036 0.000 0.866 52 T HN 0.268 nan 8.240 nan 0.000 0.444 53 K N 1.049 121.464 120.400 0.024 0.000 2.280 53 K HA 0.079 4.435 4.320 0.061 0.000 0.202 53 K C 2.209 178.825 176.600 0.028 0.000 1.047 53 K CA 0.984 57.286 56.287 0.025 0.000 0.942 53 K CB -0.107 32.403 32.500 0.017 0.000 0.739 53 K HN 0.287 nan 8.250 nan 0.000 0.457 54 A N 0.862 123.697 122.820 0.025 0.000 2.251 54 A HA 0.127 4.483 4.320 0.061 0.000 0.209 54 A C 0.690 178.300 177.584 0.045 0.000 1.187 54 A CA -0.096 51.958 52.037 0.028 0.000 0.823 54 A CB -0.061 18.949 19.000 0.016 0.000 0.846 54 A HN 0.094 nan 8.150 nan 0.000 0.486 55 L N 0.162 121.424 121.223 0.064 0.000 2.416 55 L HA 0.104 4.481 4.340 0.061 0.000 0.272 55 L C 1.572 178.493 176.870 0.084 0.000 1.161 55 L CA -0.078 54.823 54.840 0.101 0.000 0.845 55 L CB 0.932 43.085 42.059 0.156 0.000 1.119 55 L HN 0.362 nan 8.230 nan 0.000 0.464 56 K N 1.293 121.745 120.400 0.086 0.000 2.287 56 K HA 0.074 4.431 4.320 0.061 0.000 0.199 56 K C 0.321 176.963 176.600 0.070 0.000 1.061 56 K CA 0.505 56.832 56.287 0.067 0.000 0.976 56 K CB 0.563 33.096 32.500 0.054 0.000 0.898 56 K HN 0.735 nan 8.250 nan 0.000 0.492 57 S N -0.812 114.940 115.700 0.087 0.000 2.579 57 S HA 0.825 5.331 4.470 0.061 0.000 0.272 57 S C -1.183 173.460 174.600 0.073 0.000 1.141 57 S CA -0.665 57.577 58.200 0.069 0.000 0.843 57 S CB 2.231 65.462 63.200 0.050 0.000 1.122 57 S HN 0.242 nan 8.310 nan 0.000 0.468 58 A N 0.995 123.826 122.820 0.019 0.000 2.597 58 A HA 0.671 5.028 4.320 0.061 0.000 0.292 58 A C -1.573 175.972 177.584 -0.064 0.000 1.057 58 A CA -0.695 51.294 52.037 -0.079 0.000 0.674 58 A CB 0.866 19.796 19.000 -0.117 0.000 1.278 58 A HN 1.054 nan 8.150 nan 0.000 0.416 59 H N 1.785 120.716 119.070 -0.231 0.000 2.467 59 H HA 0.723 5.315 4.556 0.060 0.000 0.331 59 H C -1.008 174.221 175.328 -0.165 0.000 1.120 59 H CA -0.154 55.795 56.048 -0.164 0.000 1.270 59 H CB 1.255 30.910 29.762 -0.178 0.000 1.466 59 H HN 0.786 nan 8.280 nan 0.000 0.504 60 M N 5.208 124.519 119.600 -0.481 0.000 2.457 60 M HA 0.347 4.864 4.480 0.061 0.000 0.300 60 M C -2.034 174.110 176.300 -0.261 0.000 1.141 60 M CA -0.886 54.269 55.300 -0.243 0.000 0.901 60 M CB 1.831 34.365 32.600 -0.109 0.000 1.687 60 M HN 0.291 nan 8.290 nan 0.000 0.449 61 V N 5.153 125.012 119.914 -0.091 0.000 2.444 61 V HA 0.535 4.691 4.120 0.061 0.000 0.294 61 V C -1.004 175.083 176.094 -0.012 0.000 1.022 61 V CA -0.751 61.527 62.300 -0.037 0.000 0.850 61 V CB 1.596 33.426 31.823 0.010 0.000 0.992 61 V HN 0.786 nan 8.190 nan 0.000 0.426 62 L N 5.609 126.831 121.223 -0.001 0.000 2.334 62 L HA 1.007 5.384 4.340 0.061 0.000 0.276 62 L C -0.000 176.872 176.870 0.004 0.000 1.014 62 L CA 0.418 55.262 54.840 0.007 0.000 0.815 62 L CB 2.283 44.347 42.059 0.008 0.000 1.268 62 L HN 0.885 nan 8.230 nan 0.000 0.428 63 T N 2.139 116.697 114.554 0.007 0.000 2.894 63 T HA 0.801 5.187 4.350 0.061 0.000 0.309 63 T C -0.493 174.214 174.700 0.013 0.000 1.208 63 T CA -0.061 62.043 62.100 0.006 0.000 1.016 63 T CB 1.206 70.076 68.868 0.004 0.000 1.192 63 T HN 1.015 nan 8.240 nan 0.000 0.491 64 V N -0.103 119.815 119.914 0.007 0.000 3.247 64 V HA 0.845 5.002 4.120 0.061 0.000 0.310 64 V C -0.246 175.852 176.094 0.007 0.000 1.409 64 V CA -0.322 61.986 62.300 0.013 0.000 1.013 64 V CB 1.235 33.059 31.823 0.001 0.000 1.118 64 V HN 1.131 nan 8.190 nan 0.000 0.480 65 N N -1.083 117.619 118.700 0.003 0.000 2.378 65 N HA 0.285 5.062 4.740 0.061 0.000 0.317 65 N C 0.521 176.025 175.510 -0.009 0.000 0.705 65 N CA 0.482 53.532 53.050 -0.000 0.000 0.671 65 N CB 0.031 38.523 38.487 0.009 0.000 2.307 65 N HN 1.170 nan 8.380 nan 0.000 1.211 66 G N 0.200 108.992 108.800 -0.014 0.000 2.471 66 G HA2 0.535 4.532 3.960 0.061 0.000 0.332 66 G HA3 0.535 4.532 3.960 0.061 0.000 0.332 66 G C -0.410 174.464 174.900 -0.044 0.000 1.176 66 G CA -0.491 44.593 45.100 -0.027 0.000 0.949 66 G HN 0.216 nan 8.290 nan 0.000 0.488 67 K N -0.980 119.389 120.400 -0.051 0.000 2.991 67 K HA 0.327 4.683 4.320 0.061 0.000 0.338 67 K C 0.054 176.598 176.600 -0.092 0.000 1.038 67 K CA 0.061 56.311 56.287 -0.062 0.000 1.099 67 K CB 0.014 32.481 32.500 -0.054 0.000 1.090 67 K HN 0.505 nan 8.250 nan 0.000 0.449 68 I N 0.077 120.587 120.570 -0.099 0.000 2.529 68 I HA 0.379 4.586 4.170 0.061 0.000 0.284 68 I C -2.523 173.530 176.117 -0.108 0.000 1.088 68 I CA -1.937 59.280 61.300 -0.139 0.000 1.062 68 I CB 1.434 39.339 38.000 -0.158 0.000 1.218 68 I HN 0.359 nan 8.210 nan 0.000 0.442 73 L N 0.125 121.306 121.223 -0.069 0.000 2.303 73 L HA 0.897 5.273 4.340 0.061 0.000 0.256 73 L C 0.410 177.256 176.870 -0.040 0.000 1.034 73 L CA -0.621 54.184 54.840 -0.057 0.000 0.832 73 L CB 0.921 42.938 42.059 -0.069 0.000 1.403 73 L HN 0.567 nan 8.230 nan 0.000 0.419 74 K N -0.450 119.933 120.400 -0.028 0.000 2.056 74 K HA 0.337 4.693 4.320 0.061 0.000 0.205 74 K C 0.290 176.883 176.600 -0.012 0.000 1.035 74 K CA 1.312 57.589 56.287 -0.017 0.000 0.955 74 K CB 0.201 32.694 32.500 -0.011 0.000 0.769 74 K HN 0.882 nan 8.250 nan 0.000 0.447 75 T N -0.636 113.914 114.554 -0.006 0.000 2.894 75 T HA 0.586 4.972 4.350 0.061 0.000 0.309 75 T C -2.033 172.677 174.700 0.017 0.000 1.208 75 T CA -0.743 61.359 62.100 0.004 0.000 1.016 75 T CB 0.661 69.534 68.868 0.010 0.000 1.192 75 T HN 0.097 nan 8.240 nan 0.000 0.491 76 L N 2.446 123.685 121.223 0.027 0.000 2.431 76 L HA 0.862 5.239 4.340 0.061 0.000 0.266 76 L C -1.070 175.842 176.870 0.069 0.000 0.978 76 L CA -0.342 54.538 54.840 0.067 0.000 0.822 76 L CB 2.191 44.273 42.059 0.037 0.000 1.310 76 L HN 0.654 nan 8.230 nan 0.000 0.409 77 S N 2.009 117.775 115.700 0.110 0.000 2.521 77 S HA 0.979 5.486 4.470 0.061 0.000 0.295 77 S C -0.494 174.114 174.600 0.014 0.000 1.098 77 S CA -0.052 58.161 58.200 0.022 0.000 0.999 77 S CB 1.791 65.029 63.200 0.063 0.000 1.034 77 S HN 1.044 nan 8.310 nan 0.000 0.483 78 G N 1.938 110.613 108.800 -0.208 0.000 2.576 78 G HA2 0.499 4.496 3.960 0.061 0.000 0.290 78 G HA3 0.499 4.496 3.960 0.061 0.000 0.290 78 G C -2.447 172.297 174.900 -0.260 0.000 1.442 78 G CA -0.649 44.371 45.100 -0.132 0.000 0.792 78 G HN 0.541 nan 8.290 nan 0.000 0.491 79 D N 0.222 120.575 120.400 -0.078 0.000 2.505 79 D HA 0.547 5.223 4.640 0.061 0.000 0.249 79 D C -0.917 175.394 176.300 0.017 0.000 1.082 79 D CA -0.246 53.747 54.000 -0.011 0.000 0.839 79 D CB 2.519 43.350 40.800 0.052 0.000 1.317 79 D HN 0.039 nan 8.370 nan 0.000 0.497 80 L N 1.287 122.523 121.223 0.022 0.000 2.385 80 L HA 0.525 4.901 4.340 0.061 0.000 0.273 80 L C 0.397 177.291 176.870 0.040 0.000 0.990 80 L CA -0.544 54.323 54.840 0.044 0.000 0.821 80 L CB 1.626 43.710 42.059 0.041 0.000 1.279 80 L HN 0.279 nan 8.230 nan 0.000 0.412 81 T N 0.701 115.282 114.554 0.045 0.000 2.883 81 T HA 0.879 5.265 4.350 0.061 0.000 0.296 81 T C -0.847 173.879 174.700 0.043 0.000 1.117 81 T CA -0.234 61.891 62.100 0.041 0.000 1.006 81 T CB 1.532 70.419 68.868 0.032 0.000 1.191 81 T HN 0.774 nan 8.240 nan 0.000 0.508 82 T N 0.924 115.502 114.554 0.040 0.000 2.876 82 T HA 0.579 4.966 4.350 0.061 0.000 0.289 82 T C -0.736 173.983 174.700 0.032 0.000 1.014 82 T CA -0.873 61.249 62.100 0.037 0.000 0.986 82 T CB 0.992 69.881 68.868 0.036 0.000 1.021 82 T HN 0.705 nan 8.240 nan 0.000 0.458 83 N N 1.663 120.381 118.700 0.031 0.000 2.641 83 N HA -0.088 4.688 4.740 0.061 0.000 0.267 83 N C -2.539 172.985 175.510 0.023 0.000 1.087 83 N CA 0.329 53.395 53.050 0.026 0.000 0.731 83 N CB -1.096 37.405 38.487 0.023 0.000 0.886 83 N HN 0.720 nan 8.380 nan 0.000 0.547 84 P HA 0.229 nan 4.420 nan 0.000 0.278 84 P C -0.313 177.011 177.300 0.040 0.000 1.238 84 P CA -0.016 63.103 63.100 0.031 0.000 0.794 84 P CB 0.842 32.558 31.700 0.027 0.000 0.955 85 T N 1.532 116.118 114.554 0.053 0.000 2.744 85 T HA 0.634 5.020 4.350 0.061 0.000 0.291 85 T C -0.116 174.638 174.700 0.089 0.000 0.957 85 T CA -0.095 62.040 62.100 0.058 0.000 1.002 85 T CB 0.676 69.571 68.868 0.046 0.000 0.919 85 T HN 0.625 nan 8.240 nan 0.000 0.468 86 A N 2.355 125.228 122.820 0.088 0.000 2.594 86 A HA 0.974 5.331 4.320 0.061 0.000 0.291 86 A C -1.389 176.264 177.584 0.115 0.000 1.105 86 A CA -0.932 51.180 52.037 0.125 0.000 0.694 86 A CB 1.546 20.606 19.000 0.101 0.000 1.291 86 A HN 1.098 nan 8.150 nan 0.000 0.410 87 A N 0.255 123.169 122.820 0.157 0.000 2.488 87 A HA 0.914 5.270 4.320 0.061 0.000 0.298 87 A C -0.428 177.225 177.584 0.115 0.000 1.044 87 A CA 0.147 52.284 52.037 0.166 0.000 0.693 87 A CB 1.346 20.509 19.000 0.272 0.000 1.272 87 A HN 2.186 nan 8.150 nan 0.000 0.402 88 T N -0.888 113.635 114.554 -0.052 0.000 2.903 88 T HA 0.962 5.348 4.350 0.061 0.000 0.299 88 T C 0.103 174.448 174.700 -0.592 0.000 1.093 88 T CA -0.064 61.855 62.100 -0.303 0.000 1.002 88 T CB 1.747 70.531 68.868 -0.140 0.000 1.127 88 T HN 2.444 nan 8.240 nan 0.000 0.488 89 G N 1.108 109.303 108.800 -1.007 0.000 2.399 89 G HA2 0.455 4.452 3.960 0.061 0.000 0.256 89 G HA3 0.455 4.452 3.960 0.061 0.000 0.256 89 G C -1.879 172.711 174.900 -0.516 0.000 1.236 89 G CA -0.434 44.258 45.100 -0.681 0.000 0.914 89 G HN 1.054 nan 8.290 nan 0.000 0.482 90 N N -1.979 116.694 118.700 -0.045 0.000 2.416 90 N HA 0.688 5.464 4.740 0.061 0.000 0.276 90 N C -1.763 173.934 175.510 0.312 0.000 1.261 90 N CA -0.392 52.750 53.050 0.154 0.000 0.790 90 N CB 2.663 41.185 38.487 0.060 0.000 1.554 90 N HN 1.106 nan 8.380 nan 0.000 0.481 91 V N 1.423 121.479 119.914 0.236 0.000 2.851 91 V HA 0.489 4.645 4.120 0.061 0.000 0.307 91 V C -1.464 174.666 176.094 0.059 0.000 1.129 91 V CA -0.797 61.587 62.300 0.140 0.000 0.932 91 V CB 1.837 33.713 31.823 0.088 0.000 1.024 91 V HN 0.790 nan 8.190 nan 0.000 0.426 92 K N 5.756 126.173 120.400 0.028 0.000 2.292 92 K HA 0.585 4.942 4.320 0.061 0.000 0.270 92 K C -1.334 175.258 176.600 -0.013 0.000 1.062 92 K CA -0.497 55.794 56.287 0.006 0.000 0.916 92 K CB 1.084 33.587 32.500 0.006 0.000 1.166 92 K HN 0.640 nan 8.250 nan 0.000 0.458 93 L N 2.624 123.833 121.223 -0.023 0.000 2.375 93 L HA 0.412 4.789 4.340 0.061 0.000 0.268 93 L C 0.039 176.890 176.870 -0.032 0.000 1.058 93 L CA -0.232 54.584 54.840 -0.040 0.000 0.803 93 L CB 1.963 43.986 42.059 -0.059 0.000 1.212 93 L HN 0.686 nan 8.230 nan 0.000 0.451 94 T N 0.071 114.603 114.554 -0.037 0.000 2.791 94 T HA 0.536 4.923 4.350 0.061 0.000 0.288 94 T C 0.510 175.193 174.700 -0.029 0.000 0.999 94 T CA -0.674 61.408 62.100 -0.029 0.000 0.952 94 T CB 0.608 69.459 68.868 -0.029 0.000 0.938 94 T HN 0.381 nan 8.240 nan 0.000 0.444 95 L N 2.823 124.034 121.223 -0.021 0.000 2.437 95 L HA 0.442 4.819 4.340 0.061 0.000 0.199 95 L C 2.448 179.309 176.870 -0.015 0.000 1.270 95 L CA 0.487 55.317 54.840 -0.017 0.000 2.819 95 L CB -0.748 41.305 42.059 -0.009 0.000 2.667 95 L HN 0.844 nan 8.230 nan 0.000 1.109 96 G N -1.046 107.748 108.800 -0.010 0.000 2.707 96 G HA2 -0.036 3.960 3.960 0.061 0.000 0.204 96 G HA3 -0.036 3.960 3.960 0.061 0.000 0.204 96 G C 0.920 175.813 174.900 -0.011 0.000 1.435 96 G CA 0.584 45.678 45.100 -0.010 0.000 0.890 96 G HN 0.607 nan 8.290 nan 0.000 0.552 97 G N -0.308 108.486 108.800 -0.009 0.000 3.324 97 G HA2 0.403 4.400 3.960 0.061 0.000 0.251 97 G HA3 0.403 4.400 3.960 0.061 0.000 0.251 97 G C 0.493 175.388 174.900 -0.009 0.000 1.072 97 G CA 0.785 45.879 45.100 -0.010 0.000 0.787 97 G HN 0.684 nan 8.290 nan 0.000 0.537 98 S N 0.444 116.139 115.700 -0.008 0.000 2.586 98 S HA 0.602 5.108 4.470 0.061 0.000 0.274 98 S C -1.260 173.334 174.600 -0.010 0.000 1.281 98 S CA -0.688 57.508 58.200 -0.007 0.000 1.035 98 S CB 2.314 65.511 63.200 -0.005 0.000 0.962 98 S HN 0.003 nan 8.310 nan 0.000 0.512 99 D N 0.736 121.131 120.400 -0.009 0.000 2.498 99 D HA 0.632 5.309 4.640 0.061 0.000 0.247 99 D C -0.839 175.456 176.300 -0.010 0.000 1.070 99 D CA -0.321 53.672 54.000 -0.011 0.000 0.842 99 D CB 1.518 42.312 40.800 -0.010 0.000 1.361 99 D HN 0.393 nan 8.370 nan 0.000 0.484 100 I N 1.276 121.839 120.570 -0.012 0.000 2.530 100 I HA 0.240 4.446 4.170 0.061 0.000 0.297 100 I C -0.324 175.787 176.117 -0.009 0.000 1.011 100 I CA -0.746 60.548 61.300 -0.010 0.000 1.107 100 I CB 1.579 39.573 38.000 -0.010 0.000 1.285 100 I HN 0.013 nan 8.210 nan 0.000 0.436 101 D N 5.010 125.405 120.400 -0.009 0.000 2.317 101 D HA 0.665 5.342 4.640 0.061 0.000 0.234 101 D C -0.516 175.779 176.300 -0.010 0.000 1.112 101 D CA 0.016 54.015 54.000 -0.003 0.000 0.840 101 D CB 1.559 42.357 40.800 -0.004 0.000 1.078 101 D HN 0.655 nan 8.370 nan 0.000 0.486 102 A N 2.585 125.411 122.820 0.009 0.000 2.386 102 A HA 0.539 4.895 4.320 0.061 0.000 0.311 102 A C -0.658 176.953 177.584 0.044 0.000 1.068 102 A CA -0.875 51.160 52.037 -0.002 0.000 0.743 102 A CB 1.236 20.239 19.000 0.004 0.000 1.258 102 A HN 0.295 nan 8.150 nan 0.000 0.429 103 D N 0.661 121.034 120.400 -0.046 0.000 2.283 103 D HA 0.657 5.333 4.640 0.061 0.000 0.248 103 D C -0.497 175.898 176.300 0.160 0.000 1.072 103 D CA 0.595 54.590 54.000 -0.008 0.000 0.929 103 D CB 0.985 41.719 40.800 -0.111 0.000 1.182 103 D HN 0.436 nan 8.370 nan 0.000 0.433 104 F N -1.013 119.089 119.950 0.255 0.000 2.626 104 F HA 0.775 5.336 4.527 0.057 0.000 0.311 104 F C -1.627 174.455 175.800 0.470 0.000 1.088 104 F CA -0.962 57.282 58.000 0.407 0.000 0.949 104 F CB 1.069 40.194 39.000 0.207 0.000 1.322 104 F HN 0.096 nan 8.300 nan 0.000 0.461 105 V N 2.242 122.559 119.914 0.672 0.000 2.891 105 V HA 0.603 4.760 4.120 0.061 0.000 0.304 105 V C -1.387 175.020 176.094 0.522 0.000 1.171 105 V CA -0.787 61.763 62.300 0.418 0.000 0.943 105 V CB 2.178 34.109 31.823 0.181 0.000 1.037 105 V HN 0.850 nan 8.190 nan 0.000 0.427 106 V N 5.743 125.915 119.914 0.430 0.000 2.444 106 V HA 0.725 4.882 4.120 0.061 0.000 0.294 106 V C -0.756 175.543 176.094 0.341 0.000 1.022 106 V CA -0.476 62.004 62.300 0.299 0.000 0.850 106 V CB 1.331 33.280 31.823 0.210 0.000 0.992 106 V HN 0.800 nan 8.190 nan 0.000 0.426 107 F N 1.331 121.387 119.950 0.177 0.000 2.645 107 F HA 0.708 5.212 4.527 -0.039 0.000 0.310 107 F C 0.127 175.989 175.800 0.103 0.000 1.102 107 F CA -1.211 56.852 58.000 0.105 0.000 0.952 107 F CB 1.254 40.287 39.000 0.054 0.000 1.326 107 F HN 0.426 nan 8.300 nan 0.000 0.456 108 D N 1.493 122.036 120.400 0.239 0.000 2.702 108 D HA -0.115 4.562 4.640 0.061 0.000 0.233 108 D C 1.391 177.687 176.300 -0.006 0.000 1.164 108 D CA 2.198 56.266 54.000 0.113 0.000 0.638 108 D CB -1.055 39.840 40.800 0.158 0.000 1.041 108 D HN 1.682 nan 8.370 nan 0.000 0.422 109 G N -1.425 107.370 108.800 -0.009 0.000 2.212 109 G HA2 -0.294 3.702 3.960 0.061 0.000 0.266 109 G HA3 -0.294 3.702 3.960 0.061 0.000 0.266 109 G C 0.402 175.240 174.900 -0.104 0.000 0.978 109 G CA 0.409 45.483 45.100 -0.045 0.000 0.632 109 G HN 0.529 nan 8.290 nan 0.000 0.537 110 I N 0.980 121.434 120.570 -0.193 0.000 2.359 110 I HA 0.528 4.734 4.170 0.061 0.000 0.294 110 I C 0.282 176.176 176.117 -0.370 0.000 0.987 110 I CA -1.296 59.807 61.300 -0.329 0.000 1.225 110 I CB 1.305 39.012 38.000 -0.488 0.000 1.366 110 I HN 0.103 nan 8.210 nan 0.000 0.466 111 L N 8.375 129.426 121.223 -0.288 0.000 2.290 111 L HA 0.378 4.755 4.340 0.061 0.000 0.284 111 L C -1.262 175.510 176.870 -0.163 0.000 1.078 111 L CA 0.191 54.973 54.840 -0.097 0.000 0.815 111 L CB 0.231 42.293 42.059 0.005 0.000 1.162 111 L HN 0.290 nan 8.230 nan 0.000 0.435 112 Y N 4.054 124.541 120.300 0.311 0.000 2.485 112 Y HA 0.843 5.432 4.550 0.066 0.000 0.345 112 Y C 0.169 176.521 175.900 0.752 0.000 0.998 112 Y CA -0.495 57.908 58.100 0.505 0.000 1.059 112 Y CB 2.043 40.703 38.460 0.334 0.000 1.234 112 Y HN 0.798 nan 8.280 nan 0.000 0.461 113 A N 0.408 123.798 122.820 0.950 0.000 2.594 113 A HA 0.638 4.995 4.320 0.061 0.000 0.295 113 A C -0.879 176.841 177.584 0.228 0.000 1.071 113 A CA -0.869 51.497 52.037 0.548 0.000 0.685 113 A CB 0.948 20.117 19.000 0.282 0.000 1.285 113 A HN 0.731 nan 8.150 nan 0.000 0.405 114 T N 0.870 115.288 114.554 -0.227 0.000 3.005 114 T HA 0.433 4.820 4.350 0.061 0.000 0.323 114 T C 0.571 175.210 174.700 -0.102 0.000 1.131 114 T CA -0.371 61.527 62.100 -0.337 0.000 0.977 114 T CB 0.083 68.547 68.868 -0.672 0.000 1.055 114 T HN 0.374 nan 8.240 nan 0.000 0.562 115 L N 2.931 124.171 121.223 0.029 0.000 2.093 115 L HA 0.163 4.539 4.340 0.061 0.000 0.208 115 L C 1.551 178.420 176.870 -0.002 0.000 1.085 115 L CA 1.441 56.311 54.840 0.051 0.000 0.755 115 L CB -0.629 41.510 42.059 0.133 0.000 0.904 115 L HN 0.644 nan 8.230 nan 0.000 0.435 116 T N 1.258 115.798 114.554 -0.023 0.000 2.867 116 T HA 0.346 4.732 4.350 0.061 0.000 0.282 116 T C -2.501 172.147 174.700 -0.086 0.000 1.000 116 T CA -1.354 60.722 62.100 -0.039 0.000 1.042 116 T CB 1.717 70.573 68.868 -0.020 0.000 0.973 116 T HN -0.104 nan 8.240 nan 0.000 0.465 117 P HA 0.057 nan 4.420 nan 0.000 0.264 117 P C 0.345 177.583 177.300 -0.103 0.000 1.193 117 P CA 0.179 63.222 63.100 -0.094 0.000 0.763 117 P CB 0.146 31.813 31.700 -0.055 0.000 0.810 118 N N 0.266 118.873 118.700 -0.155 0.000 2.681 118 N HA -0.249 4.527 4.740 0.061 0.000 0.250 118 N C -0.452 174.992 175.510 -0.110 0.000 1.133 118 N CA 1.226 54.202 53.050 -0.124 0.000 0.732 118 N CB -1.233 37.239 38.487 -0.024 0.000 1.107 118 N HN 0.539 nan 8.380 nan 0.000 0.559 119 Q N -0.178 119.511 119.800 -0.185 0.000 2.339 119 Q HA 0.452 4.829 4.340 0.061 0.000 0.268 119 Q C -1.430 174.503 176.000 -0.112 0.000 1.027 119 Q CA -0.489 55.272 55.803 -0.071 0.000 0.759 119 Q CB 0.495 29.218 28.738 -0.024 0.000 1.244 119 Q HN 0.302 nan 8.270 nan 0.000 0.464 120 W N 2.300 123.651 121.300 0.084 0.000 2.316 120 W HA 0.517 5.236 4.660 0.099 0.000 0.311 120 W C 0.060 176.655 176.519 0.127 0.000 1.217 120 W CA -0.281 57.143 57.345 0.132 0.000 1.199 120 W CB 1.528 31.057 29.460 0.115 0.000 1.202 120 W HN 0.434 nan 8.180 nan 0.000 0.528 121 S N 1.831 117.772 115.700 0.401 0.000 2.537 121 S HA 0.160 4.666 4.470 0.061 0.000 0.301 121 S C -1.084 173.592 174.600 0.126 0.000 1.092 121 S CA -0.763 57.504 58.200 0.112 0.000 1.048 121 S CB 1.431 64.513 63.200 -0.196 0.000 1.053 121 S HN 0.377 nan 8.310 nan 0.000 0.501 122 D N 0.970 121.303 120.400 -0.112 0.000 2.359 122 D HA 0.283 4.959 4.640 0.061 0.000 0.230 122 D C -0.685 175.381 176.300 -0.390 0.000 1.118 122 D CA -0.458 53.429 54.000 -0.188 0.000 0.844 122 D CB 0.258 41.009 40.800 -0.082 0.000 1.059 122 D HN 0.380 nan 8.370 nan 0.000 0.493 123 F N 2.198 122.049 119.950 -0.166 0.000 2.641 123 F HA 0.334 4.897 4.527 0.059 0.000 0.302 123 F C 1.632 177.354 175.800 -0.130 0.000 1.098 123 F CA 0.454 58.394 58.000 -0.101 0.000 1.318 123 F CB 0.320 39.288 39.000 -0.053 0.000 1.035 123 F HN 0.612 nan 8.300 nan 0.000 0.551 124 G N 0.640 109.388 108.800 -0.087 0.000 2.725 124 G HA2 -0.196 3.801 3.960 0.061 0.000 0.220 124 G HA3 -0.196 3.801 3.960 0.061 0.000 0.220 124 G C -2.796 172.043 174.900 -0.102 0.000 1.357 124 G CA -1.527 43.518 45.100 -0.091 0.000 0.866 124 G HN -0.056 nan 8.290 nan 0.000 0.548 125 P HA 0.290 nan 4.420 nan 0.000 0.260 125 P C 1.045 178.311 177.300 -0.057 0.000 1.172 125 P CA 1.105 64.162 63.100 -0.071 0.000 0.760 125 P CB 0.519 32.193 31.700 -0.045 0.000 0.773 126 A N 5.124 127.902 122.820 -0.070 0.000 1.978 126 A HA -0.215 4.142 4.320 0.061 0.000 0.220 126 A C 2.157 179.709 177.584 -0.053 0.000 1.170 126 A CA 2.107 54.109 52.037 -0.058 0.000 0.636 126 A CB -1.350 17.613 19.000 -0.060 0.000 0.810 126 A HN 0.541 nan 8.150 nan 0.000 0.448 127 A N 0.426 123.214 122.820 -0.053 0.000 1.883 127 A HA -0.226 4.130 4.320 0.061 0.000 0.217 127 A C 1.640 179.225 177.584 0.000 0.000 1.186 127 A CA 1.887 53.900 52.037 -0.041 0.000 0.624 127 A CB -0.673 18.307 19.000 -0.034 0.000 0.822 127 A HN 0.473 nan 8.150 nan 0.000 0.444 128 D N -0.800 119.601 120.400 0.000 0.000 2.354 128 D HA -0.060 4.616 4.640 0.061 0.000 0.216 128 D C 1.370 177.685 176.300 0.026 0.000 0.970 128 D CA 1.182 55.190 54.000 0.014 0.000 0.905 128 D CB -0.089 40.718 40.800 0.010 0.000 0.903 128 D HN 0.577 nan 8.370 nan 0.000 0.508 129 I N -2.567 118.020 120.570 0.028 0.000 3.650 129 I HA 0.127 4.333 4.170 0.061 0.000 0.261 129 I C -0.574 175.619 176.117 0.126 0.000 1.154 129 I CA -0.160 61.160 61.300 0.033 0.000 1.418 129 I CB 0.753 38.740 38.000 -0.021 0.000 1.539 129 I HN -0.217 nan 8.210 nan 0.000 0.449 130 Y N 2.155 122.408 120.300 -0.078 0.000 2.098 130 Y HA 0.147 4.734 4.550 0.062 0.000 0.315 130 Y C -2.133 173.719 175.900 -0.080 0.000 1.348 130 Y CA -1.935 56.121 58.100 -0.072 0.000 1.554 130 Y CB 0.191 38.600 38.460 -0.085 0.000 1.270 130 Y HN 0.265 nan 8.280 nan 0.000 0.394 131 D N 7.222 127.367 120.400 -0.424 0.000 2.365 131 D HA 0.319 4.995 4.640 0.061 0.000 0.237 131 D C -2.387 173.621 176.300 -0.486 0.000 1.190 131 D CA -2.427 51.377 54.000 -0.326 0.000 0.867 131 D CB 1.704 42.390 40.800 -0.190 0.000 1.050 131 D HN 0.266 nan 8.370 nan 0.000 0.491 132 P HA -0.063 nan 4.420 nan 0.000 0.231 132 P C 1.034 178.297 177.300 -0.061 0.000 1.158 132 P CA 0.819 63.862 63.100 -0.094 0.000 0.763 132 P CB 0.221 31.945 31.700 0.040 0.000 0.805 133 A N 0.459 123.232 122.820 -0.080 0.000 2.067 133 A HA -0.162 4.194 4.320 0.061 0.000 0.217 133 A C 2.165 179.712 177.584 -0.061 0.000 1.156 133 A CA 1.069 53.087 52.037 -0.031 0.000 0.683 133 A CB -0.918 18.080 19.000 -0.004 0.000 0.808 133 A HN 0.270 nan 8.150 nan 0.000 0.455 134 Q N 0.490 120.198 119.800 -0.153 0.000 2.437 134 Q HA -0.055 4.321 4.340 0.061 0.000 0.210 134 Q C 1.352 177.322 176.000 -0.050 0.000 0.972 134 Q CA 1.588 57.315 55.803 -0.128 0.000 0.903 134 Q CB -1.135 27.470 28.738 -0.222 0.000 0.967 134 Q HN 0.642 nan 8.270 nan 0.000 0.486 135 V N -1.963 117.941 119.914 -0.016 0.000 2.759 135 V HA -0.037 4.119 4.120 0.061 0.000 0.256 135 V C 1.577 177.700 176.094 0.048 0.000 1.080 135 V CA 1.267 63.596 62.300 0.048 0.000 1.101 135 V CB -0.524 31.347 31.823 0.081 0.000 0.698 135 V HN 0.451 nan 8.190 nan 0.000 0.477 136 L N 1.033 122.277 121.223 0.036 0.000 2.653 136 L HA 0.315 4.691 4.340 0.061 0.000 0.231 136 L C 0.882 177.771 176.870 0.032 0.000 1.153 136 L CA -0.072 54.796 54.840 0.047 0.000 0.933 136 L CB -0.458 41.633 42.059 0.055 0.000 1.175 136 L HN 0.367 nan 8.230 nan 0.000 0.473 137 N N 2.316 121.027 118.700 0.018 0.000 2.452 137 N HA 0.046 4.822 4.740 0.061 0.000 0.266 137 N C -1.598 173.924 175.510 0.021 0.000 1.175 137 N CA -1.156 51.902 53.050 0.013 0.000 0.945 137 N CB 1.610 40.096 38.487 -0.001 0.000 1.063 137 N HN -0.026 nan 8.380 nan 0.000 0.472 138 P HA -0.033 nan 4.420 nan 0.000 0.225 138 P C 0.070 177.382 177.300 0.020 0.000 1.156 138 P CA 1.023 64.137 63.100 0.023 0.000 0.787 138 P CB 0.567 32.280 31.700 0.021 0.000 0.802 139 D N -1.272 119.138 120.400 0.017 0.000 2.301 139 D HA 0.012 4.689 4.640 0.061 0.000 0.206 139 D C 1.374 177.685 176.300 0.018 0.000 0.979 139 D CA 1.097 55.106 54.000 0.016 0.000 0.874 139 D CB 0.064 40.872 40.800 0.013 0.000 0.968 139 D HN 0.138 nan 8.370 nan 0.000 0.510 140 T N -0.628 113.937 114.554 0.019 0.000 2.954 140 T HA 0.234 4.620 4.350 0.061 0.000 0.252 140 T C 0.947 175.666 174.700 0.030 0.000 0.983 140 T CA 0.173 62.286 62.100 0.021 0.000 0.941 140 T CB 1.251 70.127 68.868 0.013 0.000 1.141 140 T HN 0.121 nan 8.240 nan 0.000 0.500 141 G N 0.503 109.322 108.800 0.031 0.000 2.882 141 G HA2 0.462 4.458 3.960 0.061 0.000 0.164 141 G HA3 0.462 4.458 3.960 0.061 0.000 0.164 141 G C 0.875 175.803 174.900 0.047 0.000 1.429 141 G CA -0.482 44.644 45.100 0.043 0.000 1.059 141 G HN 0.259 nan 8.290 nan 0.000 0.581 142 L N 0.516 121.772 121.223 0.055 0.000 2.127 142 L HA -0.114 4.262 4.340 0.061 0.000 0.211 142 L C 3.301 180.194 176.870 0.040 0.000 1.089 142 L CA 1.359 56.232 54.840 0.055 0.000 0.757 142 L CB -0.439 41.664 42.059 0.074 0.000 0.899 142 L HN 0.504 nan 8.230 nan 0.000 0.434 143 A N 0.250 123.092 122.820 0.038 0.000 1.933 143 A HA -0.251 4.105 4.320 0.061 0.000 0.218 143 A C 2.079 179.679 177.584 0.026 0.000 1.175 143 A CA 2.121 54.173 52.037 0.026 0.000 0.628 143 A CB -0.661 18.355 19.000 0.026 0.000 0.814 143 A HN 0.482 nan 8.150 nan 0.000 0.444 144 N N -0.039 118.679 118.700 0.030 0.000 2.142 144 N HA -0.118 4.659 4.740 0.061 0.000 0.186 144 N C 1.475 177.008 175.510 0.039 0.000 1.023 144 N CA 1.676 54.745 53.050 0.031 0.000 0.852 144 N CB -0.329 38.175 38.487 0.028 0.000 0.998 144 N HN 0.140 nan 8.380 nan 0.000 0.424 145 V N 1.087 121.026 119.914 0.042 0.000 2.252 145 V HA -0.245 3.911 4.120 0.061 0.000 0.249 145 V C 2.389 178.537 176.094 0.090 0.000 1.056 145 V CA 1.532 63.868 62.300 0.059 0.000 1.022 145 V CB -0.665 31.188 31.823 0.050 0.000 0.641 145 V HN 0.363 nan 8.190 nan 0.000 0.445 146 L N 0.006 121.254 121.223 0.042 0.000 2.042 146 L HA -0.189 4.188 4.340 0.061 0.000 0.210 146 L C 2.652 179.564 176.870 0.070 0.000 1.076 146 L CA 1.658 56.504 54.840 0.011 0.000 0.749 146 L CB -0.764 41.268 42.059 -0.045 0.000 0.893 146 L HN 0.395 nan 8.230 nan 0.000 0.432 147 A N -0.671 122.181 122.820 0.053 0.000 2.067 147 A HA -0.125 4.231 4.320 0.061 0.000 0.219 147 A C 1.478 179.102 177.584 0.067 0.000 1.158 147 A CA 1.262 53.329 52.037 0.050 0.000 0.661 147 A CB -0.301 18.718 19.000 0.031 0.000 0.801 147 A HN 0.471 nan 8.150 nan 0.000 0.452 148 N N -1.211 117.541 118.700 0.086 0.000 2.401 148 N HA 0.176 4.952 4.740 0.061 0.000 0.264 148 N C -1.145 174.423 175.510 0.096 0.000 1.238 148 N CA -0.133 52.957 53.050 0.067 0.000 0.889 148 N CB 0.355 38.865 38.487 0.039 0.000 1.196 148 N HN 0.413 nan 8.380 nan 0.000 0.511 149 F N 2.200 122.134 119.950 -0.026 0.000 2.334 149 F HA 0.536 5.099 4.527 0.061 0.000 0.367 149 F C 0.081 175.861 175.800 -0.033 0.000 1.115 149 F CA -0.896 57.084 58.000 -0.033 0.000 1.116 149 F CB 0.425 39.404 39.000 -0.034 0.000 1.230 149 F HN -0.053 nan 8.300 nan 0.000 0.484 150 A N 3.826 126.443 122.820 -0.339 0.000 2.282 150 A HA 0.509 4.865 4.320 0.061 0.000 0.319 150 A C 0.008 177.391 177.584 -0.336 0.000 1.121 150 A CA -0.444 51.453 52.037 -0.234 0.000 0.836 150 A CB 0.316 19.222 19.000 -0.157 0.000 1.146 150 A HN 0.785 nan 8.150 nan 0.000 0.494 151 D N -1.099 119.199 120.400 -0.171 0.000 2.723 151 D HA -0.145 4.531 4.640 0.061 0.000 0.236 151 D C 0.351 176.575 176.300 -0.126 0.000 1.138 151 D CA 1.389 55.306 54.000 -0.138 0.000 0.676 151 D CB -1.775 38.934 40.800 -0.152 0.000 1.069 151 D HN 1.080 nan 8.370 nan 0.000 0.430 152 A N 0.644 123.446 122.820 -0.029 0.000 2.520 152 A HA 0.316 4.672 4.320 0.061 0.000 0.245 152 A C 0.688 178.310 177.584 0.063 0.000 1.072 152 A CA 0.522 52.646 52.037 0.145 0.000 0.761 152 A CB 0.479 19.648 19.000 0.282 0.000 1.004 152 A HN 0.247 nan 8.150 nan 0.000 0.499 153 K N 2.322 122.757 120.400 0.060 0.000 2.535 153 K HA 0.569 4.925 4.320 0.061 0.000 0.250 153 K C -0.642 175.959 176.600 0.002 0.000 0.948 153 K CA -0.439 55.856 56.287 0.013 0.000 0.796 153 K CB 1.679 34.173 32.500 -0.011 0.000 1.216 153 K HN 0.861 nan 8.250 nan 0.000 0.432 154 A N 3.942 126.757 122.820 -0.008 0.000 2.438 154 A HA 0.150 4.507 4.320 0.061 0.000 0.280 154 A C 0.434 178.004 177.584 -0.024 0.000 1.160 154 A CA -0.129 51.894 52.037 -0.023 0.000 0.821 154 A CB 0.254 19.244 19.000 -0.017 0.000 1.101 154 A HN 0.883 nan 8.150 nan 0.000 0.515 155 E N 1.971 122.147 120.200 -0.040 0.000 2.216 155 E HA 0.225 4.612 4.350 0.061 0.000 0.192 155 E C 1.060 177.656 176.600 -0.007 0.000 0.973 155 E CA 1.192 57.575 56.400 -0.027 0.000 0.851 155 E CB 0.482 30.155 29.700 -0.045 0.000 0.804 155 E HN 0.912 nan 8.360 nan 0.000 0.477 156 G N -0.031 108.767 108.800 -0.003 0.000 2.335 156 G HA2 0.384 4.380 3.960 0.061 0.000 0.291 156 G HA3 0.384 4.380 3.960 0.061 0.000 0.291 156 G C -1.368 173.563 174.900 0.051 0.000 1.261 156 G CA -0.941 44.176 45.100 0.029 0.000 0.871 156 G HN -0.054 nan 8.290 nan 0.000 0.491 157 R N -0.032 120.517 120.500 0.082 0.000 2.686 157 R HA 0.592 4.969 4.340 0.061 0.000 0.286 157 R C -1.766 174.628 176.300 0.156 0.000 0.969 157 R CA -0.712 55.454 56.100 0.110 0.000 0.898 157 R CB 2.026 32.373 30.300 0.079 0.000 1.183 157 R HN 0.503 nan 8.270 nan 0.000 0.456 158 D N 0.895 121.421 120.400 0.211 0.000 2.879 158 D HA 0.192 4.869 4.640 0.061 0.000 0.236 158 D C -0.972 175.403 176.300 0.125 0.000 1.171 158 D CA -0.366 53.753 54.000 0.199 0.000 0.868 158 D CB 2.658 43.658 40.800 0.334 0.000 1.598 158 D HN 0.319 nan 8.370 nan 0.000 0.497 159 T N 1.887 116.479 114.554 0.064 0.000 2.817 159 T HA 0.501 4.887 4.350 0.061 0.000 0.293 159 T C 0.310 175.007 174.700 -0.006 0.000 0.964 159 T CA -0.082 62.040 62.100 0.037 0.000 1.085 159 T CB 0.396 69.280 68.868 0.027 0.000 0.921 159 T HN 0.194 nan 8.240 nan 0.000 0.502 160 I N 3.708 124.280 120.570 0.003 0.000 2.500 160 I HA 0.249 4.456 4.170 0.061 0.000 0.286 160 I C -0.284 175.842 176.117 0.015 0.000 1.063 160 I CA -0.918 60.365 61.300 -0.029 0.000 1.062 160 I CB 1.504 39.469 38.000 -0.058 0.000 1.223 160 I HN 0.686 nan 8.210 nan 0.000 0.435 161 N N 4.589 123.285 118.700 -0.006 0.000 2.705 161 N HA -0.209 4.568 4.740 0.061 0.000 0.255 161 N C 0.922 176.446 175.510 0.023 0.000 1.008 161 N CA 0.957 54.009 53.050 0.004 0.000 0.742 161 N CB -0.796 37.695 38.487 0.006 0.000 0.906 161 N HN 1.146 nan 8.380 nan 0.000 0.541 162 G N -1.421 107.389 108.800 0.016 0.000 2.175 162 G HA2 -0.381 3.616 3.960 0.061 0.000 0.265 162 G HA3 -0.381 3.616 3.960 0.061 0.000 0.265 162 G C -0.123 174.797 174.900 0.034 0.000 0.979 162 G CA 0.782 45.894 45.100 0.021 0.000 0.663 162 G HN 0.589 nan 8.290 nan 0.000 0.533 163 Q N -0.255 119.574 119.800 0.049 0.000 2.266 163 Q HA 0.467 4.844 4.340 0.061 0.000 0.261 163 Q C -0.560 175.476 176.000 0.060 0.000 0.985 163 Q CA -1.008 54.830 55.803 0.059 0.000 0.873 163 Q CB 0.982 29.775 28.738 0.091 0.000 1.306 163 Q HN 0.177 nan 8.270 nan 0.000 0.447 164 N N 1.837 120.568 118.700 0.052 0.000 2.470 164 N HA 0.180 4.956 4.740 0.061 0.000 0.268 164 N C -0.776 174.785 175.510 0.085 0.000 1.136 164 N CA 0.151 53.240 53.050 0.064 0.000 0.961 164 N CB 1.048 39.564 38.487 0.049 0.000 1.067 164 N HN 0.581 nan 8.380 nan 0.000 0.468 165 T N -0.845 113.785 114.554 0.126 0.000 2.907 165 T HA 0.553 4.939 4.350 0.061 0.000 0.292 165 T C -0.256 174.549 174.700 0.176 0.000 1.043 165 T CA -0.905 61.299 62.100 0.173 0.000 1.003 165 T CB 1.085 70.113 68.868 0.266 0.000 1.084 165 T HN 0.079 nan 8.240 nan 0.000 0.483 166 I N 2.195 122.842 120.570 0.127 0.000 2.325 166 I HA 0.377 4.584 4.170 0.061 0.000 0.291 166 I C 0.779 176.882 176.117 -0.023 0.000 1.019 166 I CA -0.674 60.661 61.300 0.057 0.000 1.302 166 I CB 0.932 38.941 38.000 0.013 0.000 1.401 166 I HN 0.773 nan 8.210 nan 0.000 0.485 167 R N 7.110 127.558 120.500 -0.086 0.000 2.267 167 R HA 0.552 4.928 4.340 0.061 0.000 0.319 167 R C -1.009 175.094 176.300 -0.328 0.000 1.067 167 R CA -0.222 55.612 56.100 -0.445 0.000 0.936 167 R CB 0.492 30.628 30.300 -0.272 0.000 1.006 167 R HN 0.562 nan 8.270 nan 0.000 0.452 168 I N 3.401 123.729 120.570 -0.404 0.000 2.465 168 I HA 0.208 4.414 4.170 0.061 0.000 0.291 168 I C -0.091 175.984 176.117 -0.070 0.000 1.014 168 I CA -0.745 60.452 61.300 -0.171 0.000 1.093 168 I CB 2.235 40.155 38.000 -0.133 0.000 1.267 168 I HN 0.661 nan 8.210 nan 0.000 0.431 169 S N 3.818 119.536 115.700 0.029 0.000 2.608 169 S HA 0.978 5.484 4.470 0.061 0.000 0.291 169 S C -0.213 174.408 174.600 0.035 0.000 1.146 169 S CA -0.349 57.879 58.200 0.046 0.000 1.043 169 S CB 2.241 65.420 63.200 -0.036 0.000 1.037 169 S HN 1.005 nan 8.310 nan 0.000 0.520 170 G N 0.961 109.633 108.800 -0.213 0.000 2.428 170 G HA2 0.559 4.555 3.960 0.061 0.000 0.305 170 G HA3 0.559 4.555 3.960 0.061 0.000 0.305 170 G C -2.216 172.325 174.900 -0.599 0.000 1.260 170 G CA -1.034 43.648 45.100 -0.698 0.000 0.853 170 G HN 0.943 nan 8.290 nan 0.000 0.480 171 K N -0.457 119.534 120.400 -0.682 0.000 2.482 171 K HA 0.716 5.072 4.320 0.061 0.000 0.251 171 K C -1.367 175.032 176.600 -0.335 0.000 0.936 171 K CA -0.847 55.217 56.287 -0.371 0.000 0.791 171 K CB 2.904 35.275 32.500 -0.216 0.000 1.213 171 K HN 0.345 nan 8.250 nan 0.000 0.428 172 V N 2.072 121.882 119.914 -0.172 0.000 2.481 172 V HA 0.184 4.340 4.120 0.061 0.000 0.286 172 V C 0.423 176.479 176.094 -0.063 0.000 1.042 172 V CA -0.706 61.551 62.300 -0.071 0.000 0.928 172 V CB 1.468 33.292 31.823 0.001 0.000 0.986 172 V HN 1.011 nan 8.190 nan 0.000 0.462 173 S N 4.007 119.683 115.700 -0.039 0.000 2.561 173 S HA 0.132 4.638 4.470 0.061 0.000 0.294 173 S C 1.455 176.039 174.600 -0.026 0.000 1.294 173 S CA 0.140 58.324 58.200 -0.028 0.000 1.055 173 S CB 0.921 64.114 63.200 -0.012 0.000 0.819 173 S HN 1.245 nan 8.310 nan 0.000 0.503 174 A N 2.423 125.236 122.820 -0.012 0.000 1.948 174 A HA -0.207 4.149 4.320 0.061 0.000 0.220 174 A C 2.327 179.914 177.584 0.005 0.000 1.177 174 A CA 1.946 53.986 52.037 0.004 0.000 0.636 174 A CB -1.066 17.949 19.000 0.026 0.000 0.815 174 A HN 0.977 nan 8.150 nan 0.000 0.449 175 Q N -0.872 118.931 119.800 0.005 0.000 2.050 175 Q HA -0.125 4.251 4.340 0.061 0.000 0.202 175 Q C 2.294 178.298 176.000 0.006 0.000 0.980 175 Q CA 1.570 57.379 55.803 0.011 0.000 0.840 175 Q CB -0.330 28.415 28.738 0.011 0.000 0.898 175 Q HN 0.644 nan 8.270 nan 0.000 0.424 176 A N 0.043 122.862 122.820 -0.002 0.000 1.933 176 A HA -0.140 4.216 4.320 0.061 0.000 0.218 176 A C 2.132 179.703 177.584 -0.020 0.000 1.175 176 A CA 1.490 53.526 52.037 -0.000 0.000 0.628 176 A CB -0.934 18.070 19.000 0.008 0.000 0.814 176 A HN 0.401 nan 8.150 nan 0.000 0.444 177 V N 0.628 120.503 119.914 -0.066 0.000 2.427 177 V HA -0.190 3.966 4.120 0.061 0.000 0.248 177 V C 1.781 177.831 176.094 -0.074 0.000 1.051 177 V CA 2.532 64.743 62.300 -0.150 0.000 1.048 177 V CB -0.837 30.768 31.823 -0.363 0.000 0.666 177 V HN 0.583 nan 8.190 nan 0.000 0.456 178 N N -0.051 118.646 118.700 -0.006 0.000 2.396 178 N HA -0.140 4.636 4.740 0.061 0.000 0.180 178 N C 1.828 177.372 175.510 0.055 0.000 1.028 178 N CA 1.470 54.551 53.050 0.051 0.000 0.893 178 N CB -0.213 38.311 38.487 0.061 0.000 0.967 178 N HN 0.654 nan 8.380 nan 0.000 0.440 179 Q N 0.217 120.041 119.800 0.041 0.000 2.137 179 Q HA 0.149 4.526 4.340 0.061 0.000 0.198 179 Q C 1.938 177.987 176.000 0.081 0.000 0.960 179 Q CA 0.535 56.369 55.803 0.053 0.000 0.847 179 Q CB 0.241 29.001 28.738 0.036 0.000 0.915 179 Q HN 0.292 nan 8.270 nan 0.000 0.448 180 I N -0.794 119.820 120.570 0.073 0.000 2.852 180 I HA 0.044 4.250 4.170 0.061 0.000 0.264 180 I C -0.009 176.211 176.117 0.171 0.000 1.179 180 I CA 0.242 61.614 61.300 0.121 0.000 1.480 180 I CB 0.544 38.590 38.000 0.078 0.000 1.111 180 I HN -0.012 nan 8.210 nan 0.000 0.441 181 A N 0.540 123.409 122.820 0.081 0.000 3.082 181 A HA 0.449 4.806 4.320 0.061 0.000 0.328 181 A C -1.985 175.644 177.584 0.075 0.000 1.089 181 A CA -1.106 50.953 52.037 0.036 0.000 0.802 181 A CB -0.121 18.885 19.000 0.009 0.000 1.138 181 A HN 0.021 nan 8.150 nan 0.000 0.474 182 P HA -0.208 nan 4.420 nan 0.000 0.217 182 P C -1.251 176.094 177.300 0.075 0.000 1.162 182 P CA 2.081 65.231 63.100 0.084 0.000 0.901 182 P CB -0.682 31.072 31.700 0.091 0.000 0.793 183 P HA -0.222 nan 4.420 nan 0.000 0.216 183 P C 0.792 178.132 177.300 0.068 0.000 1.167 183 P CA 1.044 64.157 63.100 0.022 0.000 0.914 183 P CB -0.723 30.959 31.700 -0.031 0.000 0.793 184 F N 1.802 121.727 119.950 -0.042 0.000 2.440 184 F HA -0.056 4.507 4.527 0.060 0.000 0.379 184 F C 0.900 176.693 175.800 -0.012 0.000 1.061 184 F CA 0.021 58.007 58.000 -0.024 0.000 1.026 184 F CB -0.478 38.511 39.000 -0.019 0.000 0.967 184 F HN -0.114 nan 8.300 nan 0.000 0.547 185 N N 6.122 124.897 118.700 0.126 0.000 3.331 185 N HA 0.175 4.952 4.740 0.061 0.000 0.303 185 N C -0.046 175.553 175.510 0.149 0.000 1.326 185 N CA -0.054 53.064 53.050 0.113 0.000 1.207 185 N CB 0.431 38.934 38.487 0.026 0.000 1.477 185 N HN 0.578 nan 8.380 nan 0.000 0.541 186 A N -0.140 122.850 122.820 0.285 0.000 2.483 186 A HA 0.151 4.507 4.320 0.061 0.000 0.238 186 A C 1.279 178.931 177.584 0.113 0.000 1.070 186 A CA 0.389 52.569 52.037 0.238 0.000 0.770 186 A CB 0.495 19.632 19.000 0.228 0.000 1.008 186 A HN 0.323 nan 8.150 nan 0.000 0.497 187 T N -0.446 114.159 114.554 0.085 0.000 2.969 187 T HA 0.259 4.646 4.350 0.061 0.000 0.258 187 T C 0.319 175.041 174.700 0.037 0.000 0.962 187 T CA 0.503 62.632 62.100 0.049 0.000 0.903 187 T CB -0.062 68.827 68.868 0.035 0.000 1.177 187 T HN 0.721 nan 8.240 nan 0.000 0.511 188 Q N 1.258 121.085 119.800 0.044 0.000 2.456 188 Q HA 0.538 4.914 4.340 0.061 0.000 0.283 188 Q C -2.856 173.159 176.000 0.025 0.000 1.084 188 Q CA -2.200 53.619 55.803 0.026 0.000 0.801 188 Q CB 2.047 30.798 28.738 0.022 0.000 1.434 188 Q HN -0.027 nan 8.270 nan 0.000 0.419 189 P HA -0.088 nan 4.420 nan 0.000 0.261 189 P C -1.004 176.289 177.300 -0.011 0.000 1.165 189 P CA 0.201 63.287 63.100 -0.023 0.000 0.759 189 P CB 0.146 31.819 31.700 -0.045 0.000 0.772 190 V N 4.274 124.174 119.914 -0.023 0.000 2.394 190 V HA 0.496 4.652 4.120 0.061 0.000 0.282 190 V C -2.405 173.671 176.094 -0.030 0.000 1.031 190 V CA -2.797 59.506 62.300 0.005 0.000 0.881 190 V CB 1.195 33.026 31.823 0.013 0.000 0.982 190 V HN 0.348 nan 8.190 nan 0.000 0.451 191 P HA 0.320 nan 4.420 nan 0.000 0.264 191 P C -0.372 176.934 177.300 0.009 0.000 1.183 191 P CA 0.532 63.622 63.100 -0.017 0.000 0.763 191 P CB 0.799 32.509 31.700 0.016 0.000 0.807 192 A N 2.592 125.414 122.820 0.003 0.000 2.609 192 A HA 0.774 5.131 4.320 0.061 0.000 0.291 192 A C -1.038 176.624 177.584 0.129 0.000 1.096 192 A CA -0.422 51.672 52.037 0.095 0.000 0.684 192 A CB 1.356 20.455 19.000 0.164 0.000 1.282 192 A HN 0.395 nan 8.150 nan 0.000 0.412 193 T N 0.858 115.469 114.554 0.094 0.000 2.921 193 T HA 0.624 5.011 4.350 0.061 0.000 0.297 193 T C -0.512 174.039 174.700 -0.248 0.000 1.013 193 T CA -0.244 61.764 62.100 -0.154 0.000 0.990 193 T CB 1.213 69.832 68.868 -0.416 0.000 1.023 193 T HN 1.731 nan 8.240 nan 0.000 0.447 194 V N -0.346 119.332 119.914 -0.394 0.000 2.815 194 V HA 0.774 4.931 4.120 0.061 0.000 0.314 194 V C -1.253 174.614 176.094 -0.379 0.000 1.064 194 V CA -1.008 61.123 62.300 -0.281 0.000 0.952 194 V CB 2.203 33.779 31.823 -0.411 0.000 1.020 194 V HN 0.895 nan 8.190 nan 0.000 0.439 195 W N 3.485 124.766 121.300 -0.031 0.000 2.475 195 W HA 0.697 5.393 4.660 0.060 0.000 0.320 195 W C -1.014 175.502 176.519 -0.005 0.000 1.022 195 W CA -0.637 56.708 57.345 -0.001 0.000 1.240 195 W CB 2.072 31.552 29.460 0.034 0.000 1.328 195 W HN 0.542 nan 8.180 nan 0.000 0.439 196 I N 2.864 123.519 120.570 0.142 0.000 2.465 196 I HA 0.134 4.340 4.170 0.061 0.000 0.291 196 I C 0.400 176.573 176.117 0.094 0.000 1.014 196 I CA -1.012 60.334 61.300 0.076 0.000 1.093 196 I CB 2.003 39.999 38.000 -0.006 0.000 1.267 196 I HN 0.201 nan 8.210 nan 0.000 0.431 197 Q N 4.294 124.125 119.800 0.051 0.000 2.283 197 Q HA -0.105 4.271 4.340 0.061 0.000 0.301 197 Q C 0.946 177.004 176.000 0.096 0.000 1.063 197 Q CA 0.499 56.316 55.803 0.023 0.000 0.952 197 Q CB 1.008 29.675 28.738 -0.120 0.000 1.166 197 Q HN 0.599 nan 8.270 nan 0.000 0.381 198 E N 1.719 121.968 120.200 0.081 0.000 2.107 198 E HA -0.102 4.284 4.350 0.061 0.000 0.191 198 E C 0.081 176.760 176.600 0.130 0.000 0.982 198 E CA 1.308 57.786 56.400 0.130 0.000 0.809 198 E CB 0.478 30.226 29.700 0.080 0.000 0.756 198 E HN 0.745 nan 8.360 nan 0.000 0.459 199 T N -2.826 111.683 114.554 -0.075 0.000 2.819 199 T HA 0.636 5.023 4.350 0.061 0.000 0.271 199 T C 0.986 175.379 174.700 -0.511 0.000 0.986 199 T CA -0.595 61.370 62.100 -0.225 0.000 0.989 199 T CB 0.955 69.764 68.868 -0.098 0.000 1.396 199 T HN 0.335 nan 8.240 nan 0.000 0.597 200 G N 0.877 109.450 108.800 -0.379 0.000 2.583 200 G HA2 -0.277 3.720 3.960 0.061 0.000 0.292 200 G HA3 -0.277 3.720 3.960 0.061 0.000 0.292 200 G C 0.169 174.796 174.900 -0.454 0.000 1.203 200 G CA 0.584 45.488 45.100 -0.327 0.000 0.987 200 G HN 0.748 nan 8.290 nan 0.000 0.554 201 D N 1.446 121.633 120.400 -0.354 0.000 2.349 201 D HA 0.147 4.823 4.640 0.061 0.000 0.224 201 D C 0.929 177.097 176.300 -0.220 0.000 1.029 201 D CA 0.908 54.753 54.000 -0.259 0.000 0.879 201 D CB -0.296 40.372 40.800 -0.219 0.000 0.906 201 D HN 0.603 nan 8.370 nan 0.000 0.528 202 H N 0.267 119.230 119.070 -0.178 0.000 2.770 202 H HA -0.146 4.446 4.556 0.060 0.000 0.309 202 H C 0.100 175.288 175.328 -0.234 0.000 1.206 202 H CA 0.515 56.462 56.048 -0.167 0.000 1.147 202 H CB -1.761 27.935 29.762 -0.111 0.000 1.422 202 H HN 0.318 nan 8.280 nan 0.000 0.420 203 Q N 0.320 119.907 119.800 -0.356 0.000 2.524 203 Q HA 0.157 4.533 4.340 0.061 0.000 0.246 203 Q C 1.002 176.868 176.000 -0.224 0.000 1.063 203 Q CA -0.542 54.960 55.803 -0.502 0.000 0.945 203 Q CB 0.994 28.888 28.738 -1.407 0.000 1.292 203 Q HN 0.323 nan 8.270 nan 0.000 0.518 204 L N 1.158 122.340 121.223 -0.069 0.000 2.407 204 L HA 0.188 4.565 4.340 0.061 0.000 0.282 204 L C 0.645 177.690 176.870 0.291 0.000 1.110 204 L CA 0.487 55.385 54.840 0.095 0.000 0.863 204 L CB 0.323 42.442 42.059 0.100 0.000 1.207 204 L HN 0.727 nan 8.230 nan 0.000 0.454 205 A N 4.518 127.517 122.820 0.298 0.000 1.975 205 A HA 0.110 4.466 4.320 0.061 0.000 0.215 205 A C 0.828 178.581 177.584 0.281 0.000 1.170 205 A CA 0.735 53.016 52.037 0.407 0.000 0.656 205 A CB -0.076 19.113 19.000 0.314 0.000 0.821 205 A HN 0.759 nan 8.150 nan 0.000 0.449 206 Q N -2.502 117.474 119.800 0.292 0.000 2.479 206 Q HA 0.570 4.946 4.340 0.061 0.000 0.276 206 Q C -2.003 174.258 176.000 0.434 0.000 0.989 206 Q CA -0.268 55.688 55.803 0.255 0.000 0.864 206 Q CB 1.677 30.413 28.738 -0.003 0.000 1.444 206 Q HN 0.560 nan 8.270 nan 0.000 0.388 207 A N 2.577 125.597 122.820 0.333 0.000 2.486 207 A HA 0.683 5.040 4.320 0.061 0.000 0.300 207 A C -1.817 175.949 177.584 0.304 0.000 1.048 207 A CA -0.481 51.740 52.037 0.307 0.000 0.696 207 A CB 2.301 21.396 19.000 0.158 0.000 1.278 207 A HN 0.604 nan 8.150 nan 0.000 0.405 208 Q N 1.681 121.673 119.800 0.320 0.000 2.285 208 Q HA 0.601 4.978 4.340 0.061 0.000 0.269 208 Q C -2.176 173.927 176.000 0.172 0.000 1.030 208 Q CA -0.730 55.233 55.803 0.267 0.000 0.788 208 Q CB 1.551 30.523 28.738 0.391 0.000 1.266 208 Q HN 0.583 nan 8.270 nan 0.000 0.438 209 L N 3.730 125.032 121.223 0.131 0.000 2.280 209 L HA 0.387 4.763 4.340 0.061 0.000 0.287 209 L C -0.771 176.221 176.870 0.204 0.000 1.023 209 L CA -0.175 54.714 54.840 0.082 0.000 0.819 209 L CB 1.474 43.479 42.059 -0.091 0.000 1.212 209 L HN 0.602 nan 8.230 nan 0.000 0.420 210 D N 3.131 123.645 120.400 0.191 0.000 2.392 210 D HA 0.257 4.934 4.640 0.061 0.000 0.228 210 D C 0.407 176.869 176.300 0.269 0.000 1.074 210 D CA -0.485 53.634 54.000 0.199 0.000 0.838 210 D CB 0.868 41.745 40.800 0.127 0.000 1.067 210 D HN 0.487 nan 8.370 nan 0.000 0.511 211 R N 3.356 124.012 120.500 0.259 0.000 3.534 211 R HA 0.463 4.840 4.340 0.061 0.000 0.312 211 R C 1.058 177.378 176.300 0.033 0.000 1.419 211 R CA -0.183 56.014 56.100 0.162 0.000 1.262 211 R CB -0.219 29.927 30.300 -0.256 0.000 1.437 211 R HN 0.478 nan 8.270 nan 0.000 0.627 212 G N 1.366 110.200 108.800 0.057 0.000 2.677 212 G HA2 -0.514 3.483 3.960 0.061 0.000 0.321 212 G HA3 -0.514 3.483 3.960 0.061 0.000 0.321 212 G C 0.631 175.536 174.900 0.009 0.000 1.181 212 G CA 1.011 46.126 45.100 0.026 0.000 0.965 212 G HN 0.467 nan 8.290 nan 0.000 0.548 213 S N -0.078 115.613 115.700 -0.015 0.000 3.023 213 S HA -0.144 4.362 4.470 0.061 0.000 0.318 213 S C 2.789 177.383 174.600 -0.011 0.000 1.285 213 S CA 2.181 60.364 58.200 -0.028 0.000 1.050 213 S CB -1.360 61.803 63.200 -0.061 0.000 1.161 213 S HN 2.905 nan 8.310 nan 0.000 0.702 214 G N 0.186 108.989 108.800 0.004 0.000 2.205 214 G HA2 -0.423 3.573 3.960 0.061 0.000 0.269 214 G HA3 -0.423 3.573 3.960 0.061 0.000 0.269 214 G C -0.157 174.755 174.900 0.021 0.000 0.977 214 G CA 1.524 46.632 45.100 0.013 0.000 0.652 214 G HN 1.339 nan 8.290 nan 0.000 0.539 215 N N -1.183 117.530 118.700 0.021 0.000 3.229 215 N HA 0.811 5.588 4.740 0.061 0.000 0.315 215 N C -0.343 175.201 175.510 0.057 0.000 1.520 215 N CA 0.263 53.331 53.050 0.029 0.000 0.769 215 N CB 1.322 39.812 38.487 0.006 0.000 1.766 215 N HN 1.112 nan 8.380 nan 0.000 0.618 216 S N -2.520 113.221 115.700 0.069 0.000 2.645 216 S HA 0.495 5.001 4.470 0.061 0.000 0.268 216 S C -1.817 172.854 174.600 0.118 0.000 1.110 216 S CA -0.841 57.434 58.200 0.125 0.000 0.823 216 S CB 0.498 63.779 63.200 0.134 0.000 1.091 216 S HN 1.173 nan 8.310 nan 0.000 0.466 217 V N 0.752 120.764 119.914 0.163 0.000 2.581 217 V HA 0.844 5.000 4.120 0.061 0.000 0.303 217 V C -0.979 175.181 176.094 0.111 0.000 1.041 217 V CA -0.152 62.218 62.300 0.118 0.000 0.907 217 V CB 1.525 33.422 31.823 0.124 0.000 0.994 217 V HN 1.109 nan 8.190 nan 0.000 0.442 218 Q N 5.560 125.409 119.800 0.082 0.000 2.315 218 Q HA 0.581 4.957 4.340 0.061 0.000 0.273 218 Q C -1.782 174.251 176.000 0.055 0.000 1.053 218 Q CA -0.708 55.146 55.803 0.086 0.000 0.817 218 Q CB 2.265 31.045 28.738 0.070 0.000 1.326 218 Q HN 0.852 nan 8.270 nan 0.000 0.423 219 M N 2.489 122.130 119.600 0.068 0.000 2.321 219 M HA 0.426 4.942 4.480 0.061 0.000 0.315 219 M C -0.992 175.334 176.300 0.044 0.000 1.052 219 M CA -0.697 54.633 55.300 0.049 0.000 0.936 219 M CB 2.237 34.875 32.600 0.065 0.000 1.639 219 M HN 0.514 nan 8.290 nan 0.000 0.433 220 T N 4.131 118.692 114.554 0.010 0.000 2.771 220 T HA 0.674 5.061 4.350 0.061 0.000 0.281 220 T C -0.380 174.320 174.700 -0.000 0.000 0.982 220 T CA -0.549 61.553 62.100 0.003 0.000 0.978 220 T CB 1.069 69.914 68.868 -0.039 0.000 0.930 220 T HN 0.366 nan 8.240 nan 0.000 0.447 221 L N 2.946 124.186 121.223 0.028 0.000 2.334 221 L HA 0.812 5.189 4.340 0.061 0.000 0.272 221 L C 0.458 177.067 176.870 -0.435 0.000 1.020 221 L CA -0.217 54.561 54.840 -0.103 0.000 0.812 221 L CB 1.798 43.916 42.059 0.099 0.000 1.264 221 L HN 0.883 nan 8.230 nan 0.000 0.439 222 S N -0.856 114.303 115.700 -0.902 0.000 2.661 222 S HA 0.512 5.018 4.470 0.061 0.000 0.268 222 S C -0.875 173.040 174.600 -1.141 0.000 1.162 222 S CA -1.169 56.258 58.200 -1.289 0.000 0.817 222 S CB 1.318 64.227 63.200 -0.485 0.000 1.141 222 S HN 0.549 nan 8.310 nan 0.000 0.477 223 K N 0.083 120.062 120.400 -0.702 0.000 3.035 223 K HA -0.125 4.232 4.320 0.061 0.000 0.262 223 K C -0.707 175.808 176.600 -0.141 0.000 1.024 223 K CA 0.934 57.066 56.287 -0.259 0.000 0.748 223 K CB -1.558 30.831 32.500 -0.186 0.000 1.247 223 K HN 0.616 nan 8.250 nan 0.000 0.482 224 W N 0.969 122.290 121.300 0.035 0.000 2.385 224 W HA 0.035 4.732 4.660 0.061 0.000 0.336 224 W C 1.438 177.971 176.519 0.023 0.000 1.351 224 W CA 1.577 58.941 57.345 0.032 0.000 1.295 224 W CB -0.014 29.461 29.460 0.025 0.000 1.239 224 W HN 0.664 nan 8.180 nan 0.000 0.565 225 G N 1.788 110.707 108.800 0.198 0.000 2.159 225 G HA2 -0.332 3.664 3.960 0.061 0.000 0.256 225 G HA3 -0.332 3.664 3.960 0.061 0.000 0.256 225 G C 0.321 175.266 174.900 0.075 0.000 0.977 225 G CA 0.295 45.468 45.100 0.123 0.000 0.652 225 G HN 0.686 nan 8.290 nan 0.000 0.531 226 E N 0.823 121.056 120.200 0.055 0.000 2.442 226 E HA 0.287 4.673 4.350 0.061 0.000 0.262 226 E C 0.659 177.273 176.600 0.023 0.000 1.004 226 E CA 0.161 56.576 56.400 0.025 0.000 0.928 226 E CB 0.311 30.012 29.700 0.001 0.000 0.937 226 E HN 0.622 nan 8.360 nan 0.000 0.446 227 K N 2.046 122.454 120.400 0.014 0.000 2.416 227 K HA 0.119 4.475 4.320 0.061 0.000 0.283 227 K C -0.158 176.444 176.600 0.003 0.000 1.037 227 K CA -0.574 55.718 56.287 0.008 0.000 0.995 227 K CB 1.330 33.831 32.500 0.001 0.000 0.938 227 K HN 0.396 nan 8.250 nan 0.000 0.475 228 V N 2.412 122.328 119.914 0.004 0.000 2.840 228 V HA -0.132 4.024 4.120 0.061 0.000 0.234 228 V C 0.837 176.922 176.094 -0.015 0.000 1.159 228 V CA 0.693 62.993 62.300 -0.001 0.000 1.194 228 V CB -0.639 31.190 31.823 0.010 0.000 0.971 228 V HN 1.098 nan 8.190 nan 0.000 0.494 229 Q N 1.842 121.633 119.800 -0.014 0.000 2.300 229 Q HA -0.253 4.123 4.340 0.061 0.000 0.352 229 Q C 0.212 176.180 176.000 -0.054 0.000 1.238 229 Q CA 0.624 56.408 55.803 -0.030 0.000 1.080 229 Q CB -1.994 26.728 28.738 -0.026 0.000 1.325 229 Q HN 0.635 nan 8.270 nan 0.000 0.423 230 V N -0.866 119.012 119.914 -0.060 0.000 5.404 230 V HA -0.293 3.863 4.120 0.061 0.000 0.249 230 V C 0.689 176.738 176.094 -0.075 0.000 0.682 230 V CA 1.961 64.210 62.300 -0.085 0.000 0.608 230 V CB -1.987 29.747 31.823 -0.148 0.000 0.311 230 V HN 0.790 nan 8.190 nan 0.000 0.680 231 T N 0.000 114.523 114.554 -0.051 0.000 3.816 231 T HA 0.000 4.386 4.350 0.061 0.000 0.228 231 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 231 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658