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 1pgr_1_E DATA FIRST_RESID 5 DATA SEQUENCE GPASSLPQSF LLKCLEQVRK IQGDGAALQE KLcATYKLcH PEELVLLGHS DATA SEQUENCE LGIPWAPLSS cPSQALQLAG cLSQLHSGLF LYQGLLQALE GISPELGPTL DATA SEQUENCE DTLQLDVADF ATTIWQQMEE LGMAXXXXXX XXAMPAFASA FQRRAGGVLV DATA SEQUENCE ASHLQSFLEV SYRVLRHLAQ P 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.879 174.900 -0.035 0.000 0.946 5 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 6 P HA 0.102 nan 4.420 nan 0.000 0.216 6 P C 1.082 178.368 177.300 -0.022 0.000 1.150 6 P CA 1.727 64.808 63.100 -0.031 0.000 0.843 6 P CB -0.071 31.615 31.700 -0.024 0.000 0.787 7 A N -0.270 122.540 122.820 -0.017 0.000 2.565 7 A HA 0.333 4.653 4.320 -0.000 0.000 0.237 7 A C 0.574 178.152 177.584 -0.011 0.000 1.053 7 A CA 0.842 52.871 52.037 -0.012 0.000 0.755 7 A CB -0.430 18.564 19.000 -0.010 0.000 0.980 7 A HN 0.175 nan 8.150 nan 0.000 0.506 8 S N 0.350 116.046 115.700 -0.007 0.000 2.550 8 S HA 0.474 4.944 4.470 -0.000 0.000 0.270 8 S C 0.726 175.325 174.600 -0.001 0.000 1.145 8 S CA 0.084 58.283 58.200 -0.002 0.000 0.852 8 S CB 1.077 64.278 63.200 0.003 0.000 1.119 8 S HN 1.429 nan 8.310 nan 0.000 0.465 9 S N 2.196 117.896 115.700 0.000 0.000 2.562 9 S HA 0.326 4.796 4.470 -0.000 0.000 0.221 9 S C 0.322 174.916 174.600 -0.010 0.000 0.975 9 S CA -0.035 58.159 58.200 -0.011 0.000 0.918 9 S CB -0.634 62.557 63.200 -0.015 0.000 0.772 9 S HN 0.548 nan 8.310 nan 0.000 0.531 10 L N 1.803 123.040 121.223 0.023 0.000 2.341 10 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 10 L C -2.838 174.080 176.870 0.079 0.000 1.005 10 L CA -2.638 52.240 54.840 0.064 0.000 0.818 10 L CB 1.650 43.809 42.059 0.167 0.000 1.259 10 L HN -0.143 nan 8.230 nan 0.000 0.418 11 P HA 0.020 nan 4.420 nan 0.000 0.268 11 P C 0.018 177.386 177.300 0.113 0.000 1.204 11 P CA -0.238 62.912 63.100 0.083 0.000 0.768 11 P CB 0.794 32.546 31.700 0.088 0.000 0.842 12 Q N 2.892 122.728 119.800 0.060 0.000 2.226 12 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 12 Q C 1.698 177.719 176.000 0.035 0.000 0.975 12 Q CA 2.221 58.046 55.803 0.036 0.000 0.866 12 Q CB -0.589 28.155 28.738 0.010 0.000 0.915 12 Q HN 0.523 nan 8.270 nan 0.000 0.440 13 S N -0.910 114.824 115.700 0.057 0.000 2.406 13 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 13 S C 1.761 176.404 174.600 0.072 0.000 1.020 13 S CA 0.662 58.890 58.200 0.048 0.000 0.965 13 S CB -0.734 62.497 63.200 0.052 0.000 0.798 13 S HN 0.492 nan 8.310 nan 0.000 0.488 14 F N 2.989 122.938 119.950 -0.002 0.000 2.075 14 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 14 F C 1.907 177.715 175.800 0.013 0.000 1.113 14 F CA 1.129 59.136 58.000 0.012 0.000 1.218 14 F CB -0.665 38.343 39.000 0.014 0.000 0.984 14 F HN 0.134 nan 8.300 nan 0.000 0.472 15 L N -0.488 120.632 121.223 -0.173 0.000 2.127 15 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 15 L C 2.371 179.087 176.870 -0.257 0.000 1.089 15 L CA 0.676 55.349 54.840 -0.279 0.000 0.757 15 L CB -0.754 41.250 42.059 -0.092 0.000 0.899 15 L HN 0.244 nan 8.230 nan 0.000 0.434 16 L N -0.317 120.808 121.223 -0.164 0.000 2.072 16 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 16 L C 2.479 179.252 176.870 -0.161 0.000 1.079 16 L CA 1.650 56.408 54.840 -0.137 0.000 0.752 16 L CB -0.661 41.353 42.059 -0.075 0.000 0.906 16 L HN 0.107 nan 8.230 nan 0.000 0.436 17 K N -1.465 118.839 120.400 -0.160 0.000 2.097 17 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 17 K C 2.225 178.671 176.600 -0.258 0.000 1.049 17 K CA 1.552 57.746 56.287 -0.154 0.000 0.933 17 K CB -0.471 31.982 32.500 -0.077 0.000 0.717 17 K HN 0.334 nan 8.250 nan 0.000 0.442 18 C N 1.008 120.086 119.300 -0.370 0.000 2.413 18 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 18 C C 2.519 177.312 174.990 -0.329 0.000 1.236 18 C CA 0.650 59.451 59.018 -0.363 0.000 1.735 18 C CB -0.829 26.689 27.740 -0.369 0.000 2.031 18 C HN 0.421 nan 8.230 nan 0.000 0.474 19 L N 0.364 121.421 121.223 -0.276 0.000 2.131 19 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 19 L C 2.621 179.403 176.870 -0.146 0.000 1.092 19 L CA 1.578 56.263 54.840 -0.258 0.000 0.759 19 L CB -0.651 41.224 42.059 -0.306 0.000 0.903 19 L HN 0.466 nan 8.230 nan 0.000 0.435 20 E N -0.346 119.754 120.200 -0.167 0.000 2.152 20 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 20 E C 2.144 178.638 176.600 -0.178 0.000 0.983 20 E CA 0.679 57.006 56.400 -0.121 0.000 0.818 20 E CB 0.173 29.809 29.700 -0.107 0.000 0.758 20 E HN 0.542 nan 8.360 nan 0.000 0.467 21 Q N -0.281 119.309 119.800 -0.349 0.000 2.187 21 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 21 Q C 2.258 178.000 176.000 -0.430 0.000 0.957 21 Q CA 0.930 56.419 55.803 -0.522 0.000 0.857 21 Q CB 0.330 28.438 28.738 -1.050 0.000 0.929 21 Q HN 0.196 nan 8.270 nan 0.000 0.453 22 V N 0.997 120.727 119.914 -0.307 0.000 2.295 22 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 22 V C 2.223 178.347 176.094 0.049 0.000 1.049 22 V CA 1.762 64.065 62.300 0.005 0.000 1.024 22 V CB -0.452 31.486 31.823 0.190 0.000 0.648 22 V HN 0.295 nan 8.190 nan 0.000 0.447 23 R N -0.042 120.497 120.500 0.065 0.000 2.091 23 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 23 R C 2.388 178.682 176.300 -0.011 0.000 1.136 23 R CA 1.921 58.042 56.100 0.035 0.000 0.959 23 R CB -0.331 29.999 30.300 0.049 0.000 0.856 23 R HN 0.372 nan 8.270 nan 0.000 0.437 24 K N 1.143 121.520 120.400 -0.038 0.000 2.025 24 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 24 K C 1.799 178.387 176.600 -0.020 0.000 1.049 24 K CA 1.391 57.654 56.287 -0.039 0.000 0.933 24 K CB -0.200 32.262 32.500 -0.063 0.000 0.714 24 K HN 0.083 nan 8.250 nan 0.000 0.438 25 I N 0.781 121.344 120.570 -0.011 0.000 2.315 25 I HA -0.271 3.898 4.170 -0.000 0.000 0.248 25 I C 2.331 178.463 176.117 0.024 0.000 1.117 25 I CA 1.228 62.546 61.300 0.031 0.000 1.404 25 I CB -0.260 37.798 38.000 0.097 0.000 1.071 25 I HN 0.303 nan 8.210 nan 0.000 0.419 26 Q N 0.360 120.171 119.800 0.019 0.000 2.226 26 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 26 Q C 2.263 178.255 176.000 -0.014 0.000 0.975 26 Q CA 1.460 57.264 55.803 0.002 0.000 0.866 26 Q CB -0.265 28.465 28.738 -0.013 0.000 0.915 26 Q HN 0.659 nan 8.270 nan 0.000 0.440 27 G N 0.241 109.031 108.800 -0.016 0.000 2.492 27 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 27 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 27 G C 0.873 175.763 174.900 -0.017 0.000 1.147 27 G CA 0.332 45.420 45.100 -0.020 0.000 0.809 27 G HN 0.182 nan 8.290 nan 0.000 0.533 28 D N 1.236 121.630 120.400 -0.011 0.000 2.084 28 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 28 D C 2.678 178.969 176.300 -0.015 0.000 0.990 28 D CA 1.454 55.449 54.000 -0.010 0.000 0.826 28 D CB -0.757 40.044 40.800 0.001 0.000 0.971 28 D HN 0.270 nan 8.370 nan 0.000 0.453 29 G N 0.759 109.551 108.800 -0.013 0.000 2.442 29 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 29 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 29 G C 1.698 176.582 174.900 -0.027 0.000 1.141 29 G CA 1.307 46.393 45.100 -0.023 0.000 0.763 29 G HN 0.398 nan 8.290 nan 0.000 0.554 30 A N 1.164 123.969 122.820 -0.024 0.000 1.898 30 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 30 A C 2.830 180.396 177.584 -0.030 0.000 1.181 30 A CA 2.143 54.164 52.037 -0.027 0.000 0.620 30 A CB -0.792 18.193 19.000 -0.026 0.000 0.819 30 A HN 0.764 nan 8.150 nan 0.000 0.442 31 A N -0.322 122.480 122.820 -0.029 0.000 1.908 31 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 31 A C 2.142 179.704 177.584 -0.038 0.000 1.181 31 A CA 1.823 53.842 52.037 -0.031 0.000 0.627 31 A CB -0.668 18.316 19.000 -0.027 0.000 0.818 31 A HN 0.752 nan 8.150 nan 0.000 0.445 32 L N -0.029 121.173 121.223 -0.036 0.000 1.994 32 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 32 L C 2.337 179.179 176.870 -0.047 0.000 1.071 32 L CA 2.511 57.326 54.840 -0.041 0.000 0.745 32 L CB -0.982 41.053 42.059 -0.040 0.000 0.892 32 L HN 0.520 nan 8.230 nan 0.000 0.431 33 Q N -0.917 118.856 119.800 -0.045 0.000 2.364 33 Q HA -0.187 4.153 4.340 -0.000 0.000 0.209 33 Q C 1.967 177.935 176.000 -0.052 0.000 0.977 33 Q CA 1.089 56.863 55.803 -0.048 0.000 0.885 33 Q CB -0.104 28.610 28.738 -0.041 0.000 0.941 33 Q HN 0.541 nan 8.270 nan 0.000 0.464 34 E N 1.163 121.332 120.200 -0.051 0.000 2.086 34 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 34 E C 1.643 178.198 176.600 -0.075 0.000 0.975 34 E CA 0.873 57.239 56.400 -0.056 0.000 0.813 34 E CB 0.251 29.923 29.700 -0.047 0.000 0.768 34 E HN 0.061 nan 8.360 nan 0.000 0.457 35 K N 0.658 121.011 120.400 -0.079 0.000 2.009 35 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 35 K C 2.366 178.870 176.600 -0.159 0.000 1.049 35 K CA 1.298 57.517 56.287 -0.113 0.000 0.929 35 K CB -0.457 31.986 32.500 -0.094 0.000 0.714 35 K HN 0.091 nan 8.250 nan 0.000 0.440 36 L N -0.015 121.148 121.223 -0.100 0.000 2.187 36 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 36 L C 2.600 179.438 176.870 -0.053 0.000 1.100 36 L CA 1.146 55.961 54.840 -0.042 0.000 0.765 36 L CB -0.348 41.723 42.059 0.020 0.000 0.904 36 L HN 0.488 nan 8.230 nan 0.000 0.437 37 c N -0.976 117.576 118.600 -0.080 0.000 2.533 37 c HA 0.242 4.812 4.570 -0.000 0.000 0.272 37 c C 2.806 176.844 174.090 -0.087 0.000 1.371 37 c CA 0.355 56.636 56.329 -0.080 0.000 1.758 37 c CB -0.434 42.019 42.510 -0.095 0.000 1.972 37 c HN 0.499 nan 8.230 nan 0.000 0.522 38 A N 0.259 123.011 122.820 -0.114 0.000 1.943 38 A HA 0.078 4.398 4.320 -0.000 0.000 0.213 38 A C 2.264 179.753 177.584 -0.159 0.000 1.181 38 A CA 1.979 53.949 52.037 -0.111 0.000 0.653 38 A CB -0.862 18.077 19.000 -0.102 0.000 0.833 38 A HN 0.557 nan 8.150 nan 0.000 0.451 39 T N -1.220 113.161 114.554 -0.288 0.000 2.814 39 T HA -0.011 4.339 4.350 -0.000 0.000 0.254 39 T C 0.928 175.360 174.700 -0.447 0.000 1.037 39 T CA 1.281 63.088 62.100 -0.489 0.000 1.143 39 T CB -0.340 68.012 68.868 -0.861 0.000 0.866 39 T HN 0.462 nan 8.240 nan 0.000 0.431 40 Y N 0.833 121.120 120.300 -0.021 0.000 2.607 40 Y HA 0.447 4.997 4.550 -0.000 0.000 0.266 40 Y C 0.739 176.634 175.900 -0.009 0.000 1.178 40 Y CA -1.328 56.767 58.100 -0.009 0.000 1.226 40 Y CB -0.176 38.276 38.460 -0.012 0.000 1.144 40 Y HN -0.072 nan 8.280 nan 0.000 0.528 41 K N 0.720 121.157 120.400 0.062 0.000 3.010 41 K HA -0.215 4.105 4.320 -0.000 0.000 0.255 41 K C -0.556 176.058 176.600 0.024 0.000 0.929 41 K CA 0.551 56.855 56.287 0.029 0.000 0.687 41 K CB -1.488 31.036 32.500 0.041 0.000 1.304 41 K HN 0.485 nan 8.250 nan 0.000 0.479 42 L N 0.595 121.835 121.223 0.029 0.000 2.407 42 L HA 0.094 4.434 4.340 -0.000 0.000 0.261 42 L C 1.098 177.901 176.870 -0.112 0.000 1.108 42 L CA -0.562 54.277 54.840 -0.003 0.000 0.995 42 L CB 0.532 42.614 42.059 0.040 0.000 1.349 42 L HN 0.172 nan 8.230 nan 0.000 0.423 43 c N -0.175 118.255 118.600 -0.284 0.000 2.926 43 c HA 0.208 4.778 4.570 -0.000 0.000 0.272 43 c C 0.678 174.391 174.090 -0.629 0.000 1.249 43 c CA -0.316 55.719 56.329 -0.491 0.000 1.691 43 c CB -0.922 41.221 42.510 -0.611 0.000 1.983 43 c HN 0.577 nan 8.230 nan 0.000 0.615 44 H N 0.756 119.844 119.070 0.030 0.000 2.953 44 H HA 0.182 4.738 4.556 -0.000 0.000 0.290 44 H C -2.045 173.304 175.328 0.034 0.000 1.113 44 H CA -1.666 54.401 56.048 0.030 0.000 1.454 44 H CB 0.483 30.265 29.762 0.034 0.000 1.525 44 H HN 0.077 nan 8.280 nan 0.000 0.505 45 P HA -0.215 nan 4.420 nan 0.000 0.218 45 P C 0.789 178.150 177.300 0.102 0.000 1.146 45 P CA 1.132 64.272 63.100 0.067 0.000 0.820 45 P CB 0.676 32.407 31.700 0.051 0.000 0.778 46 E N 0.969 121.244 120.200 0.125 0.000 2.086 46 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 46 E C 2.053 178.718 176.600 0.109 0.000 1.012 46 E CA 1.584 58.051 56.400 0.112 0.000 0.812 46 E CB -0.877 28.881 29.700 0.097 0.000 0.743 46 E HN 0.473 nan 8.360 nan 0.000 0.453 47 E N 0.179 120.453 120.200 0.124 0.000 2.171 47 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 47 E C 1.478 178.148 176.600 0.117 0.000 0.997 47 E CA 0.871 57.343 56.400 0.119 0.000 0.810 47 E CB -0.169 29.618 29.700 0.144 0.000 0.738 47 E HN 0.308 nan 8.360 nan 0.000 0.467 48 L N 0.659 121.948 121.223 0.110 0.000 2.629 48 L HA 0.048 4.388 4.340 -0.000 0.000 0.230 48 L C 2.049 178.988 176.870 0.114 0.000 1.151 48 L CA -0.355 54.548 54.840 0.106 0.000 0.924 48 L CB 0.013 42.106 42.059 0.056 0.000 1.137 48 L HN 0.024 nan 8.230 nan 0.000 0.457 49 V N 1.019 121.006 119.914 0.122 0.000 2.233 49 V HA -0.358 3.762 4.120 -0.000 0.000 0.252 49 V C 2.290 178.487 176.094 0.172 0.000 1.063 49 V CA 2.348 64.733 62.300 0.142 0.000 1.032 49 V CB -0.082 31.816 31.823 0.124 0.000 0.645 49 V HN 0.462 nan 8.190 nan 0.000 0.446 50 L N -0.644 120.676 121.223 0.162 0.000 2.131 50 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 50 L C 2.457 179.447 176.870 0.200 0.000 1.092 50 L CA 1.396 56.352 54.840 0.193 0.000 0.759 50 L CB -0.535 41.594 42.059 0.116 0.000 0.903 50 L HN 0.369 nan 8.230 nan 0.000 0.435 51 L N -0.291 121.027 121.223 0.158 0.000 2.261 51 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 51 L C 2.598 179.547 176.870 0.132 0.000 1.114 51 L CA 1.215 56.141 54.840 0.143 0.000 0.777 51 L CB -1.468 40.669 42.059 0.130 0.000 0.910 51 L HN 0.376 nan 8.230 nan 0.000 0.440 52 G N -0.626 108.256 108.800 0.136 0.000 2.446 52 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 52 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 52 G C 1.395 176.312 174.900 0.028 0.000 1.168 52 G CA 0.586 45.744 45.100 0.097 0.000 0.771 52 G HN 0.429 nan 8.290 nan 0.000 0.551 53 H N 0.603 119.715 119.070 0.070 0.000 2.333 53 H HA -0.006 4.550 4.556 -0.000 0.000 0.302 53 H C 3.115 178.458 175.328 0.025 0.000 1.075 53 H CA 1.331 57.402 56.048 0.038 0.000 1.348 53 H CB -0.280 29.496 29.762 0.023 0.000 1.393 53 H HN 0.327 nan 8.280 nan 0.000 0.509 54 S N 1.150 116.957 115.700 0.177 0.000 2.380 54 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 54 S C 2.360 176.988 174.600 0.047 0.000 1.043 54 S CA 1.162 59.421 58.200 0.098 0.000 1.038 54 S CB -0.363 62.899 63.200 0.102 0.000 0.872 54 S HN 0.270 nan 8.310 nan 0.000 0.456 55 L N 0.133 121.378 121.223 0.036 0.000 2.307 55 L HA 0.234 4.574 4.340 -0.000 0.000 0.211 55 L C 1.645 178.443 176.870 -0.120 0.000 1.099 55 L CA 0.487 55.295 54.840 -0.053 0.000 0.816 55 L CB -0.611 41.453 42.059 0.008 0.000 0.952 55 L HN 0.534 nan 8.230 nan 0.000 0.455 56 G N 1.160 109.936 108.800 -0.040 0.000 2.203 56 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 56 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 56 G C 0.003 174.883 174.900 -0.034 0.000 1.058 56 G CA -0.599 44.473 45.100 -0.047 0.000 0.781 56 G HN 0.087 nan 8.290 nan 0.000 0.496 57 I N 1.445 122.033 120.570 0.030 0.000 2.576 57 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 57 I C -1.487 174.707 176.117 0.128 0.000 1.126 57 I CA -2.486 58.882 61.300 0.114 0.000 1.362 57 I CB -0.398 37.726 38.000 0.207 0.000 1.419 57 I HN -0.018 nan 8.210 nan 0.000 0.533 58 P HA 0.061 nan 4.420 nan 0.000 0.271 58 P C -0.226 177.138 177.300 0.107 0.000 1.216 58 P CA -0.199 62.945 63.100 0.074 0.000 0.771 58 P CB 0.517 32.185 31.700 -0.053 0.000 0.864 59 W N 2.558 123.806 121.300 -0.086 0.000 2.353 59 W HA 0.795 5.455 4.660 -0.000 0.000 0.377 59 W C -1.579 174.868 176.519 -0.119 0.000 1.375 59 W CA -1.669 55.638 57.345 -0.065 0.000 1.503 59 W CB 0.196 29.606 29.460 -0.082 0.000 1.345 59 W HN 0.424 nan 8.180 nan 0.000 0.683 60 A N 3.474 125.753 122.820 -0.900 0.000 2.353 60 A HA 0.618 4.938 4.320 -0.000 0.000 0.299 60 A C -2.526 174.383 177.584 -1.125 0.000 1.089 60 A CA -1.434 49.969 52.037 -1.056 0.000 0.736 60 A CB 1.202 19.753 19.000 -0.748 0.000 1.195 60 A HN 0.389 nan 8.150 nan 0.000 0.447 61 P HA 0.522 nan 4.420 nan 0.000 0.278 61 P C -0.479 176.760 177.300 -0.102 0.000 1.258 61 P CA -0.316 62.403 63.100 -0.634 0.000 0.811 61 P CB 1.407 32.928 31.700 -0.300 0.000 1.063 62 L N 0.768 122.001 121.223 0.016 0.000 3.443 62 L HA 0.053 4.393 4.340 -0.000 0.000 0.339 62 L C 1.764 178.660 176.870 0.044 0.000 1.326 62 L CA 0.057 54.918 54.840 0.036 0.000 0.920 62 L CB 0.130 42.184 42.059 -0.009 0.000 1.364 62 L HN 0.280 nan 8.230 nan 0.000 0.612 63 S N -1.586 114.156 115.700 0.071 0.000 2.400 63 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 63 S C 1.762 176.391 174.600 0.048 0.000 1.025 63 S CA 1.628 59.874 58.200 0.078 0.000 0.993 63 S CB -0.222 63.042 63.200 0.107 0.000 0.808 63 S HN 0.402 nan 8.310 nan 0.000 0.478 64 S N 0.432 116.158 115.700 0.042 0.000 2.561 64 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 64 S C 1.667 176.279 174.600 0.021 0.000 0.977 64 S CA 0.535 58.754 58.200 0.032 0.000 0.926 64 S CB -0.586 62.635 63.200 0.036 0.000 0.769 64 S HN 0.676 nan 8.310 nan 0.000 0.533 65 c N 1.475 120.082 118.600 0.012 0.000 2.485 65 c HA 0.109 4.679 4.570 -0.000 0.000 0.278 65 c C -1.453 172.617 174.090 -0.033 0.000 1.356 65 c CA -0.047 56.278 56.329 -0.007 0.000 1.747 65 c CB -1.461 41.036 42.510 -0.021 0.000 2.001 65 c HN 0.364 nan 8.230 nan 0.000 0.501 66 P HA 0.224 nan 4.420 nan 0.000 0.218 66 P C -0.159 177.114 177.300 -0.045 0.000 1.793 66 P CA 0.981 64.038 63.100 -0.070 0.000 0.941 66 P CB -0.020 31.654 31.700 -0.043 0.000 1.919 67 S N -0.815 114.867 115.700 -0.030 0.000 2.680 67 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 67 S C -1.451 173.163 174.600 0.023 0.000 1.189 67 S CA -0.901 57.300 58.200 0.001 0.000 0.909 67 S CB 0.938 64.144 63.200 0.010 0.000 1.227 67 S HN 0.102 nan 8.310 nan 0.000 0.501 68 Q N -1.072 118.748 119.800 0.032 0.000 0.379 68 Q HA -0.049 4.291 4.340 -0.000 0.000 0.282 68 Q C 0.142 176.179 176.000 0.061 0.000 1.088 68 Q CA 0.977 56.804 55.803 0.040 0.000 0.282 68 Q CB -1.647 27.115 28.738 0.040 0.000 5.562 68 Q HN 1.773 nan 8.270 nan 0.000 0.303 69 A N -0.978 121.874 122.820 0.053 0.000 3.435 69 A HA 0.205 4.525 4.320 -0.000 0.000 0.109 69 A C 0.552 178.154 177.584 0.029 0.000 1.331 69 A CA 0.383 52.452 52.037 0.052 0.000 1.444 69 A CB -0.813 18.215 19.000 0.047 0.000 1.232 69 A HN 0.465 nan 8.150 nan 0.000 0.553 70 L N 0.506 121.739 121.223 0.017 0.000 2.477 70 L HA 0.377 4.717 4.340 -0.000 0.000 0.220 70 L C 1.243 178.114 176.870 0.003 0.000 1.106 70 L CA 1.381 56.225 54.840 0.006 0.000 0.851 70 L CB 0.217 42.277 42.059 0.001 0.000 0.994 70 L HN 0.770 nan 8.230 nan 0.000 0.462 71 Q N 0.939 120.744 119.800 0.008 0.000 2.381 71 Q HA 0.561 4.901 4.340 -0.000 0.000 0.263 71 Q C -0.691 175.316 176.000 0.011 0.000 1.030 71 Q CA -0.538 55.267 55.803 0.003 0.000 0.772 71 Q CB 0.946 29.686 28.738 0.003 0.000 1.232 71 Q HN 0.341 nan 8.270 nan 0.000 0.476 72 L N -1.044 120.183 121.223 0.006 0.000 3.088 72 L HA 0.699 5.039 4.340 -0.000 0.000 0.337 72 L C 1.104 177.978 176.870 0.007 0.000 1.293 72 L CA 0.132 54.982 54.840 0.017 0.000 0.784 72 L CB -0.144 41.936 42.059 0.036 0.000 1.215 72 L HN 0.458 nan 8.230 nan 0.000 0.581 73 A N 0.445 123.258 122.820 -0.011 0.000 2.021 73 A HA 0.387 4.707 4.320 -0.000 0.000 0.216 73 A C 2.092 179.673 177.584 -0.005 0.000 1.163 73 A CA 1.290 53.309 52.037 -0.029 0.000 0.676 73 A CB -0.589 18.379 19.000 -0.054 0.000 0.818 73 A HN 0.549 nan 8.150 nan 0.000 0.453 74 G N -0.810 107.995 108.800 0.009 0.000 2.421 74 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 74 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 74 G C 1.778 176.700 174.900 0.037 0.000 1.171 74 G CA 1.260 46.373 45.100 0.023 0.000 0.775 74 G HN 0.560 nan 8.290 nan 0.000 0.543 75 c N 0.183 118.805 118.600 0.036 0.000 2.446 75 c HA 0.173 4.743 4.570 -0.000 0.000 0.277 75 c C 2.883 177.010 174.090 0.062 0.000 1.275 75 c CA 0.661 57.016 56.329 0.043 0.000 1.727 75 c CB -1.093 41.439 42.510 0.038 0.000 2.010 75 c HN 0.400 nan 8.230 nan 0.000 0.486 76 L N 0.505 121.765 121.223 0.061 0.000 2.201 76 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 76 L C 2.731 179.663 176.870 0.105 0.000 1.105 76 L CA 1.546 56.435 54.840 0.082 0.000 0.775 76 L CB -0.425 41.658 42.059 0.040 0.000 0.913 76 L HN 0.366 nan 8.230 nan 0.000 0.440 77 S N -1.077 114.675 115.700 0.087 0.000 2.414 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 77 S C 1.852 176.553 174.600 0.168 0.000 1.022 77 S CA 0.716 58.998 58.200 0.137 0.000 0.958 77 S CB 0.074 63.329 63.200 0.091 0.000 0.797 77 S HN 0.432 nan 8.310 nan 0.000 0.493 78 Q N 0.724 120.597 119.800 0.121 0.000 2.049 78 Q HA 0.047 4.387 4.340 -0.000 0.000 0.198 78 Q C 2.146 178.256 176.000 0.185 0.000 0.971 78 Q CA 0.942 56.816 55.803 0.117 0.000 0.833 78 Q CB -0.307 28.483 28.738 0.087 0.000 0.896 78 Q HN 0.445 nan 8.270 nan 0.000 0.434 79 L N 0.218 121.547 121.223 0.177 0.000 1.990 79 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 79 L C 2.742 179.731 176.870 0.199 0.000 1.072 79 L CA 1.653 56.612 54.840 0.198 0.000 0.755 79 L CB -0.926 41.181 42.059 0.078 0.000 0.889 79 L HN 0.461 nan 8.230 nan 0.000 0.432 80 H N -0.030 119.104 119.070 0.107 0.000 2.293 80 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 80 H C 2.449 177.850 175.328 0.121 0.000 1.082 80 H CA 2.066 58.180 56.048 0.110 0.000 1.308 80 H CB 0.145 30.028 29.762 0.202 0.000 1.375 80 H HN 0.386 nan 8.280 nan 0.000 0.495 81 S N -0.081 115.605 115.700 -0.023 0.000 2.402 81 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 81 S C 2.433 176.948 174.600 -0.142 0.000 1.021 81 S CA 1.122 59.273 58.200 -0.083 0.000 0.974 81 S CB -0.817 62.408 63.200 0.042 0.000 0.800 81 S HN 0.564 nan 8.310 nan 0.000 0.484 82 G N 1.787 110.509 108.800 -0.129 0.000 2.404 82 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.215 82 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.215 82 G C 1.489 176.119 174.900 -0.450 0.000 1.174 82 G CA 0.881 45.710 45.100 -0.452 0.000 0.780 82 G HN 0.517 nan 8.290 nan 0.000 0.537 83 L N -0.807 120.339 121.223 -0.128 0.000 2.093 83 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 83 L C 2.537 179.373 176.870 -0.056 0.000 1.085 83 L CA 0.606 55.438 54.840 -0.013 0.000 0.755 83 L CB -0.354 41.675 42.059 -0.049 0.000 0.904 83 L HN 0.186 nan 8.230 nan 0.000 0.435 84 F N 0.395 120.140 119.950 -0.343 0.000 2.216 84 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 84 F C 2.097 177.733 175.800 -0.273 0.000 1.085 84 F CA 1.217 59.009 58.000 -0.347 0.000 1.326 84 F CB -0.081 38.606 39.000 -0.521 0.000 1.027 84 F HN -0.035 nan 8.300 nan 0.000 0.497 85 L N -0.599 120.395 121.223 -0.382 0.000 2.044 85 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 85 L C 1.940 178.509 176.870 -0.501 0.000 1.075 85 L CA 1.894 56.421 54.840 -0.521 0.000 0.747 85 L CB -1.404 40.273 42.059 -0.636 0.000 0.903 85 L HN 0.118 nan 8.230 nan 0.000 0.435 86 Y N -0.113 120.025 120.300 -0.270 0.000 2.421 86 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 86 Y C 2.775 178.578 175.900 -0.162 0.000 1.136 86 Y CA 1.519 59.506 58.100 -0.189 0.000 1.255 86 Y CB -0.601 37.755 38.460 -0.173 0.000 0.991 86 Y HN 0.438 nan 8.280 nan 0.000 0.552 87 Q N 0.043 119.791 119.800 -0.087 0.000 2.119 87 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 87 Q C 2.397 178.286 176.000 -0.186 0.000 0.972 87 Q CA 1.420 57.155 55.803 -0.113 0.000 0.847 87 Q CB -0.392 28.257 28.738 -0.150 0.000 0.903 87 Q HN 0.540 nan 8.270 nan 0.000 0.433 88 G N 1.064 109.676 108.800 -0.313 0.000 2.394 88 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 88 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 88 G C 1.449 176.276 174.900 -0.123 0.000 1.165 88 G CA 0.503 45.439 45.100 -0.273 0.000 0.784 88 G HN 0.287 nan 8.290 nan 0.000 0.535 89 L N 0.021 121.191 121.223 -0.088 0.000 2.046 89 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 89 L C 2.894 179.779 176.870 0.025 0.000 1.077 89 L CA 0.621 55.484 54.840 0.038 0.000 0.747 89 L CB -0.474 41.625 42.059 0.067 0.000 0.896 89 L HN 0.168 nan 8.230 nan 0.000 0.432 90 L N -0.799 120.415 121.223 -0.016 0.000 2.083 90 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 90 L C 2.823 179.664 176.870 -0.047 0.000 1.083 90 L CA 1.199 56.012 54.840 -0.046 0.000 0.752 90 L CB -0.595 41.449 42.059 -0.025 0.000 0.899 90 L HN 0.359 nan 8.230 nan 0.000 0.433 91 Q N -0.154 119.623 119.800 -0.039 0.000 2.119 91 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 91 Q C 2.478 178.476 176.000 -0.003 0.000 0.972 91 Q CA 1.533 57.317 55.803 -0.031 0.000 0.847 91 Q CB -0.265 28.445 28.738 -0.047 0.000 0.903 91 Q HN 0.575 nan 8.270 nan 0.000 0.433 92 A N 1.271 124.113 122.820 0.036 0.000 1.978 92 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 92 A C 2.010 179.685 177.584 0.151 0.000 1.170 92 A CA 0.942 53.060 52.037 0.135 0.000 0.636 92 A CB -0.631 18.530 19.000 0.268 0.000 0.810 92 A HN 0.299 nan 8.150 nan 0.000 0.448 93 L N -1.142 120.062 121.223 -0.032 0.000 2.622 93 L HA -0.037 4.303 4.340 -0.000 0.000 0.233 93 L C 0.533 177.354 176.870 -0.082 0.000 1.156 93 L CA 0.367 55.090 54.840 -0.194 0.000 0.866 93 L CB -0.671 41.189 42.059 -0.331 0.000 0.980 93 L HN 0.392 nan 8.230 nan 0.000 0.448 94 E N 0.527 120.712 120.200 -0.024 0.000 2.165 94 E HA -0.271 4.079 4.350 -0.000 0.000 0.203 94 E C 1.241 177.825 176.600 -0.026 0.000 1.335 94 E CA 0.634 57.026 56.400 -0.013 0.000 0.708 94 E CB -1.305 28.399 29.700 0.006 0.000 1.105 94 E HN 0.623 nan 8.360 nan 0.000 0.346 95 G N -0.604 108.173 108.800 -0.037 0.000 2.189 95 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.267 95 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.267 95 G C 1.151 176.032 174.900 -0.032 0.000 0.975 95 G CA 0.377 45.459 45.100 -0.030 0.000 0.644 95 G HN 0.674 nan 8.290 nan 0.000 0.537 96 I N -1.546 118.990 120.570 -0.057 0.000 4.687 96 I HA -0.378 3.792 4.170 -0.000 0.000 0.047 96 I C 1.074 177.179 176.117 -0.021 0.000 0.625 96 I CA 2.790 64.052 61.300 -0.063 0.000 0.733 96 I CB -1.551 36.421 38.000 -0.047 0.000 0.682 96 I HN 1.725 nan 8.210 nan 0.000 0.158 97 S N -1.524 114.190 115.700 0.024 0.000 2.611 97 S HA 0.520 4.990 4.470 -0.000 0.000 0.268 97 S C -2.498 172.130 174.600 0.046 0.000 1.156 97 S CA -0.719 57.510 58.200 0.049 0.000 0.817 97 S CB 2.183 65.460 63.200 0.128 0.000 1.122 97 S HN -0.087 nan 8.310 nan 0.000 0.466 98 P HA -0.083 nan 4.420 nan 0.000 0.215 98 P C 1.344 178.658 177.300 0.022 0.000 1.153 98 P CA 1.636 64.751 63.100 0.026 0.000 0.853 98 P CB 0.087 31.802 31.700 0.025 0.000 0.788 99 E N -0.858 119.362 120.200 0.033 0.000 2.204 99 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 99 E C 1.389 177.982 176.600 -0.011 0.000 0.989 99 E CA 1.114 57.515 56.400 0.002 0.000 0.824 99 E CB -0.786 28.903 29.700 -0.017 0.000 0.756 99 E HN 0.109 nan 8.360 nan 0.000 0.477 100 L N -0.858 120.375 121.223 0.018 0.000 2.664 100 L HA 0.366 4.706 4.340 -0.000 0.000 0.233 100 L C 1.939 178.809 176.870 -0.001 0.000 1.113 100 L CA 0.664 55.507 54.840 0.005 0.000 0.896 100 L CB 0.163 42.247 42.059 0.041 0.000 1.163 100 L HN 0.248 nan 8.230 nan 0.000 0.497 101 G N 1.178 109.980 108.800 0.004 0.000 2.529 101 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 101 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 101 G C -0.630 174.266 174.900 -0.008 0.000 1.177 101 G CA 1.048 46.146 45.100 -0.003 0.000 0.773 101 G HN 0.279 nan 8.290 nan 0.000 0.573 102 P HA -0.016 nan 4.420 nan 0.000 0.216 102 P C 2.116 179.409 177.300 -0.012 0.000 1.153 102 P CA 1.825 64.920 63.100 -0.009 0.000 0.848 102 P CB -0.208 31.486 31.700 -0.010 0.000 0.787 103 T N 0.061 114.604 114.554 -0.017 0.000 2.674 103 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 103 T C 1.710 176.399 174.700 -0.019 0.000 1.039 103 T CA 1.094 63.182 62.100 -0.020 0.000 1.150 103 T CB -1.040 67.811 68.868 -0.029 0.000 0.864 103 T HN -0.003 nan 8.240 nan 0.000 0.427 104 L N 1.584 122.794 121.223 -0.021 0.000 2.083 104 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 104 L C 2.097 178.958 176.870 -0.016 0.000 1.083 104 L CA 1.904 56.729 54.840 -0.025 0.000 0.752 104 L CB -0.696 41.342 42.059 -0.036 0.000 0.899 104 L HN 0.175 nan 8.230 nan 0.000 0.433 105 D N -1.666 118.728 120.400 -0.011 0.000 2.123 105 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 105 D C 1.921 178.222 176.300 0.003 0.000 0.992 105 D CA 1.798 55.795 54.000 -0.004 0.000 0.833 105 D CB -0.042 40.756 40.800 -0.002 0.000 0.954 105 D HN 0.371 nan 8.370 nan 0.000 0.455 106 T N 0.290 114.844 114.554 0.001 0.000 2.652 106 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 106 T C 1.807 176.514 174.700 0.012 0.000 1.039 106 T CA 1.339 63.442 62.100 0.005 0.000 1.153 106 T CB -0.563 68.305 68.868 -0.000 0.000 0.863 106 T HN 0.133 nan 8.240 nan 0.000 0.428 107 L N 1.597 122.824 121.223 0.007 0.000 2.042 107 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 107 L C 2.549 179.437 176.870 0.029 0.000 1.076 107 L CA 2.142 56.991 54.840 0.015 0.000 0.749 107 L CB -0.883 41.176 42.059 0.000 0.000 0.893 107 L HN 0.347 nan 8.230 nan 0.000 0.432 108 Q N -0.829 118.982 119.800 0.019 0.000 2.172 108 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 108 Q C 1.970 177.996 176.000 0.042 0.000 0.964 108 Q CA 1.865 57.683 55.803 0.025 0.000 0.855 108 Q CB -0.629 28.111 28.738 0.003 0.000 0.918 108 Q HN 0.596 nan 8.270 nan 0.000 0.444 109 L N 0.546 121.793 121.223 0.040 0.000 1.976 109 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 109 L C 2.219 179.135 176.870 0.077 0.000 1.071 109 L CA 1.656 56.527 54.840 0.052 0.000 0.746 109 L CB -0.778 41.304 42.059 0.040 0.000 0.890 109 L HN 0.328 nan 8.230 nan 0.000 0.432 110 D N -0.048 120.394 120.400 0.071 0.000 2.133 110 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 110 D C 2.243 178.639 176.300 0.161 0.000 1.001 110 D CA 1.623 55.677 54.000 0.090 0.000 0.844 110 D CB -0.088 40.748 40.800 0.060 0.000 0.944 110 D HN 0.137 nan 8.370 nan 0.000 0.447 111 V N 1.527 121.537 119.914 0.160 0.000 2.358 111 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 111 V C 2.575 178.796 176.094 0.213 0.000 1.047 111 V CA 1.752 64.181 62.300 0.215 0.000 1.035 111 V CB -0.720 31.191 31.823 0.147 0.000 0.658 111 V HN 0.178 nan 8.190 nan 0.000 0.452 112 A N 0.365 123.276 122.820 0.151 0.000 1.877 112 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 112 A C 1.916 179.620 177.584 0.201 0.000 1.186 112 A CA 2.329 54.457 52.037 0.152 0.000 0.620 112 A CB -0.789 18.274 19.000 0.106 0.000 0.822 112 A HN 0.578 nan 8.150 nan 0.000 0.443 113 D N -1.380 119.136 120.400 0.194 0.000 2.178 113 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 113 D C 1.513 178.002 176.300 0.314 0.000 0.974 113 D CA 0.932 55.057 54.000 0.209 0.000 0.841 113 D CB -0.207 40.684 40.800 0.152 0.000 0.953 113 D HN 0.396 nan 8.370 nan 0.000 0.478 114 F N 1.628 121.662 119.950 0.140 0.000 2.146 114 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 114 F C 2.132 178.070 175.800 0.230 0.000 1.096 114 F CA 0.887 58.984 58.000 0.160 0.000 1.275 114 F CB -0.802 38.280 39.000 0.137 0.000 1.008 114 F HN -0.041 nan 8.300 nan 0.000 0.480 115 A N -0.192 122.789 122.820 0.269 0.000 1.845 115 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 115 A C 2.251 180.092 177.584 0.428 0.000 1.195 115 A CA 2.492 54.682 52.037 0.256 0.000 0.616 115 A CB -1.470 17.651 19.000 0.202 0.000 0.832 115 A HN 0.387 nan 8.150 nan 0.000 0.443 116 T N -0.189 114.567 114.554 0.337 0.000 2.620 116 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 116 T C 2.002 176.894 174.700 0.321 0.000 1.044 116 T CA 2.234 64.508 62.100 0.291 0.000 1.161 116 T CB -0.801 68.194 68.868 0.212 0.000 0.862 116 T HN 0.544 nan 8.240 nan 0.000 0.438 117 T N 1.630 116.380 114.554 0.326 0.000 2.759 117 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 117 T C 1.902 176.828 174.700 0.377 0.000 1.042 117 T CA 0.955 63.258 62.100 0.339 0.000 1.140 117 T CB -0.378 68.719 68.868 0.382 0.000 0.864 117 T HN 0.350 nan 8.240 nan 0.000 0.455 118 I N -0.484 120.333 120.570 0.412 0.000 2.439 118 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 118 I C 2.364 178.576 176.117 0.158 0.000 1.139 118 I CA 0.801 62.323 61.300 0.370 0.000 1.438 118 I CB -0.319 37.878 38.000 0.327 0.000 1.085 118 I HN 0.479 nan 8.210 nan 0.000 0.427 119 W N 2.465 123.742 121.300 -0.039 0.000 2.352 119 W HA -0.237 4.423 4.660 -0.000 0.000 0.322 119 W C 2.402 178.829 176.519 -0.154 0.000 1.208 119 W CA 1.500 58.693 57.345 -0.252 0.000 1.286 119 W CB -0.323 28.938 29.460 -0.331 0.000 1.167 119 W HN 0.187 nan 8.180 nan 0.000 0.469 120 Q N -0.055 119.781 119.800 0.060 0.000 2.197 120 Q HA -0.325 4.015 4.340 -0.000 0.000 0.207 120 Q C 1.982 177.883 176.000 -0.165 0.000 0.984 120 Q CA 2.031 57.813 55.803 -0.035 0.000 0.869 120 Q CB -0.437 28.349 28.738 0.078 0.000 0.906 120 Q HN 0.315 nan 8.270 nan 0.000 0.426 121 Q N 0.715 120.393 119.800 -0.203 0.000 2.083 121 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 121 Q C 1.913 177.670 176.000 -0.404 0.000 0.969 121 Q CA 1.384 56.964 55.803 -0.372 0.000 0.838 121 Q CB -0.043 28.249 28.738 -0.744 0.000 0.900 121 Q HN 0.351 nan 8.270 nan 0.000 0.436 122 M N -0.016 119.327 119.600 -0.427 0.000 2.080 122 M HA -0.207 4.272 4.480 -0.000 0.000 0.260 122 M C 1.965 178.000 176.300 -0.442 0.000 1.068 122 M CA 1.908 56.939 55.300 -0.449 0.000 1.109 122 M CB -0.421 31.833 32.600 -0.577 0.000 1.342 122 M HN 0.290 nan 8.290 nan 0.000 0.405 123 E N 0.361 120.254 120.200 -0.513 0.000 2.013 123 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 123 E C 1.905 178.359 176.600 -0.244 0.000 1.018 123 E CA 1.656 57.831 56.400 -0.375 0.000 0.834 123 E CB -0.287 29.233 29.700 -0.300 0.000 0.770 123 E HN 0.522 nan 8.360 nan 0.000 0.459 124 E N 0.610 120.684 120.200 -0.210 0.000 2.068 124 E HA -0.234 4.116 4.350 -0.000 0.000 0.207 124 E C 2.140 178.643 176.600 -0.162 0.000 1.032 124 E CA 1.170 57.474 56.400 -0.160 0.000 0.839 124 E CB -0.255 29.353 29.700 -0.153 0.000 0.758 124 E HN 0.247 nan 8.360 nan 0.000 0.457 125 L N -0.540 120.562 121.223 -0.201 0.000 2.549 125 L HA -0.073 4.267 4.340 -0.000 0.000 0.229 125 L C 1.718 178.497 176.870 -0.151 0.000 1.158 125 L CA 0.665 55.401 54.840 -0.173 0.000 0.842 125 L CB -0.422 41.515 42.059 -0.202 0.000 0.952 125 L HN 0.487 nan 8.230 nan 0.000 0.452 126 G N -0.213 108.487 108.800 -0.166 0.000 2.225 126 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 126 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 126 G C 0.949 175.750 174.900 -0.164 0.000 0.988 126 G CA 0.474 45.487 45.100 -0.144 0.000 0.625 126 G HN 0.332 nan 8.290 nan 0.000 0.527 127 M N 0.473 119.956 119.600 -0.194 0.000 2.623 127 M HA 0.375 4.855 4.480 -0.000 0.000 0.258 127 M C 1.509 177.657 176.300 -0.253 0.000 1.067 127 M CA 1.665 56.846 55.300 -0.197 0.000 1.068 127 M CB -1.350 31.131 32.600 -0.197 0.000 1.409 127 M HN 2.016 nan 8.290 nan 0.000 0.504 138 M N 1.554 121.105 119.600 -0.083 0.000 2.288 138 M HA 0.467 4.947 4.480 -0.000 0.000 0.334 138 M C -2.210 174.005 176.300 -0.141 0.000 1.150 138 M CA -1.926 53.318 55.300 -0.095 0.000 1.118 138 M CB -0.358 32.202 32.600 -0.066 0.000 1.501 138 M HN 0.257 nan 8.290 nan 0.000 0.462 139 P HA 0.162 nan 4.420 nan 0.000 0.272 139 P C -0.077 176.920 177.300 -0.506 0.000 1.248 139 P CA 0.002 62.822 63.100 -0.468 0.000 0.799 139 P CB 0.559 31.762 31.700 -0.827 0.000 0.997 140 A N -0.028 122.460 122.820 -0.553 0.000 1.942 140 A HA 0.191 4.511 4.320 -0.000 0.000 0.209 140 A C 0.102 177.577 177.584 -0.182 0.000 1.214 140 A CA 0.098 51.955 52.037 -0.299 0.000 0.686 140 A CB -0.967 17.933 19.000 -0.167 0.000 0.871 140 A HN 0.510 nan 8.150 nan 0.000 0.460 141 F N -1.188 118.747 119.950 -0.025 0.000 2.526 141 F HA -0.211 4.316 4.527 -0.000 0.000 0.225 141 F C 1.156 176.942 175.800 -0.023 0.000 1.031 141 F CA 0.215 58.194 58.000 -0.036 0.000 0.915 141 F CB -1.778 37.189 39.000 -0.056 0.000 0.952 141 F HN 0.285 nan 8.300 nan 0.000 0.834 142 A N 0.569 123.456 122.820 0.111 0.000 2.412 142 A HA 0.561 4.881 4.320 -0.000 0.000 0.253 142 A C 0.709 178.336 177.584 0.072 0.000 1.334 142 A CA 0.710 52.791 52.037 0.072 0.000 0.929 142 A CB -0.152 18.871 19.000 0.037 0.000 0.983 142 A HN 0.991 nan 8.150 nan 0.000 0.508 143 S N -3.800 111.951 115.700 0.084 0.000 2.615 143 S HA 0.611 5.081 4.470 -0.000 0.000 0.268 143 S C 0.813 175.438 174.600 0.041 0.000 1.146 143 S CA -0.126 58.114 58.200 0.068 0.000 0.818 143 S CB 0.750 64.008 63.200 0.096 0.000 1.111 143 S HN 1.094 nan 8.310 nan 0.000 0.465 144 A N 1.256 124.087 122.820 0.018 0.000 1.859 144 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 144 A C 1.848 179.391 177.584 -0.067 0.000 1.209 144 A CA 2.374 54.384 52.037 -0.045 0.000 0.639 144 A CB -1.473 17.497 19.000 -0.050 0.000 0.835 144 A HN 1.348 nan 8.150 nan 0.000 0.450 145 F N 0.688 120.569 119.950 -0.116 0.000 2.126 145 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 145 F C 2.535 178.299 175.800 -0.060 0.000 1.096 145 F CA 2.374 60.310 58.000 -0.107 0.000 1.255 145 F CB -0.427 38.534 39.000 -0.064 0.000 0.997 145 F HN 0.359 nan 8.300 nan 0.000 0.479 146 Q N -0.029 119.746 119.800 -0.041 0.000 2.124 146 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 146 Q C 2.370 178.291 176.000 -0.132 0.000 0.977 146 Q CA 1.592 57.349 55.803 -0.076 0.000 0.850 146 Q CB -0.279 28.552 28.738 0.155 0.000 0.901 146 Q HN 0.494 nan 8.270 nan 0.000 0.429 147 R N 0.331 120.746 120.500 -0.141 0.000 2.092 147 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 147 R C 2.267 178.359 176.300 -0.347 0.000 1.119 147 R CA 0.980 56.927 56.100 -0.254 0.000 0.970 147 R CB -0.054 30.153 30.300 -0.155 0.000 0.864 147 R HN 0.182 nan 8.270 nan 0.000 0.440 148 R N 0.053 120.344 120.500 -0.348 0.000 2.090 148 R HA -0.002 4.338 4.340 -0.000 0.000 0.228 148 R C 2.267 178.350 176.300 -0.362 0.000 1.110 148 R CA 1.265 57.162 56.100 -0.339 0.000 0.973 148 R CB -0.202 29.844 30.300 -0.423 0.000 0.869 148 R HN 0.161 nan 8.270 nan 0.000 0.440 149 A N 0.681 123.171 122.820 -0.549 0.000 1.872 149 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 149 A C 2.394 179.790 177.584 -0.314 0.000 1.187 149 A CA 1.420 53.157 52.037 -0.501 0.000 0.614 149 A CB -1.094 17.411 19.000 -0.826 0.000 0.826 149 A HN 0.422 nan 8.150 nan 0.000 0.442 150 G N -0.395 108.213 108.800 -0.319 0.000 2.442 150 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.219 150 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.219 150 G C 1.498 176.136 174.900 -0.438 0.000 1.141 150 G CA 1.329 46.222 45.100 -0.345 0.000 0.763 150 G HN 0.703 nan 8.290 nan 0.000 0.554 151 G N 0.329 108.875 108.800 -0.424 0.000 2.418 151 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 151 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 151 G C 1.742 176.521 174.900 -0.203 0.000 1.158 151 G CA 1.153 46.075 45.100 -0.297 0.000 0.771 151 G HN 0.323 nan 8.290 nan 0.000 0.545 152 V N 0.685 120.489 119.914 -0.183 0.000 2.515 152 V HA -0.046 4.074 4.120 -0.000 0.000 0.250 152 V C 2.839 178.843 176.094 -0.150 0.000 1.058 152 V CA 1.201 63.421 62.300 -0.134 0.000 1.064 152 V CB -0.219 31.538 31.823 -0.109 0.000 0.675 152 V HN 0.328 nan 8.190 nan 0.000 0.461 153 L N -0.906 120.197 121.223 -0.202 0.000 2.068 153 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 153 L C 2.436 179.025 176.870 -0.468 0.000 1.076 153 L CA 0.843 55.485 54.840 -0.330 0.000 0.753 153 L CB -0.538 41.347 42.059 -0.290 0.000 0.910 153 L HN 0.159 nan 8.230 nan 0.000 0.439 154 V N 0.273 120.028 119.914 -0.265 0.000 2.343 154 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 154 V C 2.773 178.808 176.094 -0.099 0.000 1.051 154 V CA 1.744 63.978 62.300 -0.111 0.000 1.036 154 V CB -0.886 30.919 31.823 -0.030 0.000 0.654 154 V HN 0.461 nan 8.190 nan 0.000 0.451 155 A N 0.809 123.558 122.820 -0.118 0.000 1.908 155 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 155 A C 2.548 180.090 177.584 -0.070 0.000 1.181 155 A CA 2.408 54.391 52.037 -0.090 0.000 0.627 155 A CB -0.741 18.212 19.000 -0.078 0.000 0.818 155 A HN 0.692 nan 8.150 nan 0.000 0.445 156 S N -1.003 114.663 115.700 -0.057 0.000 2.428 156 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 156 S C 1.669 176.362 174.600 0.155 0.000 1.014 156 S CA 1.131 59.351 58.200 0.034 0.000 0.957 156 S CB -0.909 62.325 63.200 0.058 0.000 0.784 156 S HN 0.779 nan 8.310 nan 0.000 0.499 157 H N -0.034 119.037 119.070 0.003 0.000 2.436 157 H HA 0.142 4.698 4.556 -0.000 0.000 0.294 157 H C 2.061 177.254 175.328 -0.225 0.000 1.048 157 H CA 0.871 56.941 56.048 0.036 0.000 1.353 157 H CB -0.002 29.894 29.762 0.224 0.000 1.414 157 H HN 0.280 nan 8.280 nan 0.000 0.536 158 L N 1.181 122.203 121.223 -0.336 0.000 2.027 158 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 158 L C 2.157 178.933 176.870 -0.157 0.000 1.074 158 L CA 1.486 55.958 54.840 -0.614 0.000 0.745 158 L CB -0.451 41.341 42.059 -0.445 0.000 0.898 158 L HN 0.179 nan 8.230 nan 0.000 0.433 159 Q N -0.547 119.219 119.800 -0.056 0.000 2.096 159 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 159 Q C 2.276 178.306 176.000 0.051 0.000 0.982 159 Q CA 1.936 57.743 55.803 0.008 0.000 0.850 159 Q CB -0.818 27.925 28.738 0.009 0.000 0.901 159 Q HN 0.565 nan 8.270 nan 0.000 0.422 160 S N 0.983 116.734 115.700 0.085 0.000 2.368 160 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 160 S C 1.620 176.305 174.600 0.143 0.000 1.030 160 S CA 1.016 59.283 58.200 0.112 0.000 0.999 160 S CB -0.470 62.816 63.200 0.142 0.000 0.844 160 S HN 0.372 nan 8.310 nan 0.000 0.459 161 F N 2.417 122.358 119.950 -0.015 0.000 2.126 161 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 161 F C 1.818 177.632 175.800 0.023 0.000 1.096 161 F CA 1.280 59.280 58.000 -0.000 0.000 1.255 161 F CB -0.371 38.602 39.000 -0.046 0.000 0.997 161 F HN 0.091 nan 8.300 nan 0.000 0.479 162 L N -0.244 121.026 121.223 0.078 0.000 2.156 162 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 162 L C 2.416 179.307 176.870 0.034 0.000 1.095 162 L CA 1.527 56.387 54.840 0.033 0.000 0.770 162 L CB -0.697 41.438 42.059 0.127 0.000 0.914 162 L HN 0.218 nan 8.230 nan 0.000 0.439 163 E N -0.122 120.096 120.200 0.031 0.000 2.150 163 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 163 E C 2.144 178.768 176.600 0.040 0.000 0.985 163 E CA 0.914 57.334 56.400 0.034 0.000 0.814 163 E CB 0.279 29.990 29.700 0.018 0.000 0.752 163 E HN 0.258 nan 8.360 nan 0.000 0.466 164 V N 0.089 119.995 119.914 -0.014 0.000 2.407 164 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 164 V C 2.236 178.280 176.094 -0.083 0.000 1.041 164 V CA 1.596 63.873 62.300 -0.038 0.000 1.040 164 V CB -0.243 31.549 31.823 -0.052 0.000 0.671 164 V HN 0.198 nan 8.190 nan 0.000 0.455 165 S N -0.933 114.653 115.700 -0.191 0.000 2.368 165 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 165 S C 1.863 176.435 174.600 -0.047 0.000 1.030 165 S CA 1.791 59.874 58.200 -0.195 0.000 0.999 165 S CB -0.502 62.515 63.200 -0.306 0.000 0.844 165 S HN 0.639 nan 8.310 nan 0.000 0.459 166 Y N 2.732 122.990 120.300 -0.069 0.000 2.114 166 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 166 Y C 2.503 178.392 175.900 -0.020 0.000 1.165 166 Y CA 1.621 59.703 58.100 -0.031 0.000 1.148 166 Y CB -0.048 38.397 38.460 -0.025 0.000 0.972 166 Y HN 0.073 nan 8.280 nan 0.000 0.504 167 R N -0.589 119.989 120.500 0.131 0.000 2.070 167 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 167 R C 2.308 178.620 176.300 0.021 0.000 1.137 167 R CA 1.545 57.693 56.100 0.080 0.000 0.945 167 R CB -1.318 29.019 30.300 0.062 0.000 0.845 167 R HN 0.303 nan 8.270 nan 0.000 0.430 168 V N 2.157 122.061 119.914 -0.017 0.000 2.278 168 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 168 V C 2.562 178.664 176.094 0.013 0.000 1.062 168 V CA 1.865 64.153 62.300 -0.019 0.000 1.038 168 V CB -0.550 31.243 31.823 -0.050 0.000 0.646 168 V HN 0.218 nan 8.190 nan 0.000 0.447 169 L N -1.095 120.092 121.223 -0.060 0.000 2.027 169 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 169 L C 2.749 179.549 176.870 -0.116 0.000 1.074 169 L CA 1.564 56.343 54.840 -0.102 0.000 0.745 169 L CB -0.640 41.308 42.059 -0.186 0.000 0.898 169 L HN 0.160 nan 8.230 nan 0.000 0.433 170 R N -0.914 119.486 120.500 -0.166 0.000 2.103 170 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 170 R C 2.460 178.753 176.300 -0.011 0.000 1.142 170 R CA 1.665 57.696 56.100 -0.116 0.000 0.960 170 R CB -0.510 29.749 30.300 -0.069 0.000 0.858 170 R HN 0.472 nan 8.270 nan 0.000 0.439 171 H N 0.203 119.241 119.070 -0.054 0.000 2.321 171 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 171 H C 1.903 177.215 175.328 -0.027 0.000 1.087 171 H CA 1.548 57.579 56.048 -0.027 0.000 1.319 171 H CB 0.177 29.929 29.762 -0.016 0.000 1.379 171 H HN 0.069 nan 8.280 nan 0.000 0.501 172 L N 1.079 122.328 121.223 0.045 0.000 2.083 172 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 172 L C 2.892 179.726 176.870 -0.061 0.000 1.083 172 L CA 1.775 56.611 54.840 -0.006 0.000 0.752 172 L CB -1.181 40.907 42.059 0.047 0.000 0.899 172 L HN 0.355 nan 8.230 nan 0.000 0.433 173 A N -1.763 121.017 122.820 -0.066 0.000 2.119 173 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 173 A C 1.437 178.976 177.584 -0.075 0.000 1.152 173 A CA 0.582 52.578 52.037 -0.068 0.000 0.708 173 A CB -0.262 18.687 19.000 -0.085 0.000 0.805 173 A HN 0.363 nan 8.150 nan 0.000 0.460 174 Q N 0.562 120.301 119.800 -0.103 0.000 2.851 174 Q HA 0.324 4.664 4.340 -0.000 0.000 0.331 174 Q C -2.709 173.195 176.000 -0.159 0.000 0.979 174 Q CA -2.327 53.415 55.803 -0.101 0.000 0.955 174 Q CB 0.942 29.638 28.738 -0.070 0.000 1.298 174 Q HN 0.418 nan 8.270 nan 0.000 0.432 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 175 P CB 0.000 31.621 31.700 -0.131 0.000 0.726