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 1qca_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNYTKFDVKN WVRREHFEFY RHRLPCGFSL TSKIDITTLK KSLDDSAYKF DATA SEQUENCE YPVMIYLIAQ AVNQFDELRM AIKXDDELIV WDSVDPCFTV FHQETETFSA DATA SEQUENCE LSCPYSSDID QFMVNYLSVM ERYKSDTKLF PQGXXPENHL FISALPWVNF DATA SEQUENCE DSFNLNVANF TDFFAPVITM AKYQQEGDRL LLPLSVQVHH AVCDGFHVAR DATA SEQUENCE FINRLQELCN SKLK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.214 176.300 -0.143 0.000 1.140 6 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 6 M CB 0.000 32.306 32.600 -0.490 0.000 1.302 7 N N -0.298 118.406 118.700 0.006 0.000 2.346 7 N HA 0.411 5.132 4.740 -0.031 0.000 0.225 7 N C -0.555 175.135 175.510 0.301 0.000 1.144 7 N CA -0.044 53.098 53.050 0.155 0.000 0.837 7 N CB 0.017 38.642 38.487 0.230 0.000 1.069 7 N HN 0.750 nan 8.380 nan 0.000 0.487 8 Y N -2.693 117.667 120.300 0.099 0.000 2.624 8 Y HA 0.561 5.094 4.550 -0.029 0.000 0.334 8 Y C -1.150 174.710 175.900 -0.066 0.000 1.155 8 Y CA -1.423 56.666 58.100 -0.018 0.000 1.046 8 Y CB 0.768 39.074 38.460 -0.257 0.000 1.316 8 Y HN 0.028 nan 8.280 nan 0.000 0.457 9 T N -0.570 114.035 114.554 0.087 0.000 2.863 9 T HA 0.584 4.915 4.350 -0.031 0.000 0.285 9 T C -1.093 173.644 174.700 0.062 0.000 1.009 9 T CA -1.227 60.882 62.100 0.014 0.000 0.989 9 T CB 1.661 70.521 68.868 -0.014 0.000 1.004 9 T HN 0.711 nan 8.240 nan 0.000 0.455 10 K N 1.706 122.125 120.400 0.031 0.000 2.322 10 K HA 0.355 4.657 4.320 -0.031 0.000 0.283 10 K C -0.644 175.946 176.600 -0.017 0.000 1.042 10 K CA -0.546 55.756 56.287 0.025 0.000 0.958 10 K CB 0.498 33.011 32.500 0.022 0.000 0.984 10 K HN 0.541 nan 8.250 nan 0.000 0.473 11 F N 2.284 122.118 119.950 -0.194 0.000 2.412 11 F HA -0.002 4.507 4.527 -0.030 0.000 0.348 11 F C 0.697 176.351 175.800 -0.243 0.000 1.102 11 F CA -0.552 57.274 58.000 -0.289 0.000 1.196 11 F CB 0.692 39.404 39.000 -0.480 0.000 1.144 11 F HN 0.511 nan 8.300 nan 0.000 0.541 12 D N 5.236 125.191 120.400 -0.742 0.000 2.498 12 D HA 0.061 4.682 4.640 -0.031 0.000 0.229 12 D C 0.909 177.056 176.300 -0.255 0.000 1.188 12 D CA 0.171 53.906 54.000 -0.443 0.000 1.028 12 D CB 0.216 40.752 40.800 -0.441 0.000 1.087 12 D HN 0.338 nan 8.370 nan 0.000 0.510 13 V N 2.928 122.845 119.914 0.005 0.000 2.626 13 V HA -0.172 3.930 4.120 -0.031 0.000 0.252 13 V C 2.759 179.007 176.094 0.255 0.000 1.067 13 V CA 2.223 64.666 62.300 0.238 0.000 1.081 13 V CB -1.021 30.931 31.823 0.216 0.000 0.686 13 V HN 0.616 nan 8.190 nan 0.000 0.468 14 K N 0.008 120.488 120.400 0.133 0.000 2.228 14 K HA -0.103 4.198 4.320 -0.031 0.000 0.202 14 K C 1.635 178.309 176.600 0.124 0.000 1.051 14 K CA 1.493 57.855 56.287 0.126 0.000 0.960 14 K CB -0.880 31.664 32.500 0.074 0.000 0.743 14 K HN 0.597 nan 8.250 nan 0.000 0.458 15 N N -0.839 117.922 118.700 0.101 0.000 2.214 15 N HA 0.104 4.825 4.740 -0.031 0.000 0.214 15 N C -0.555 175.067 175.510 0.186 0.000 1.132 15 N CA -0.380 52.727 53.050 0.095 0.000 0.856 15 N CB 0.023 38.524 38.487 0.022 0.000 1.020 15 N HN 0.672 nan 8.380 nan 0.000 0.509 16 W N 1.778 123.094 121.300 0.028 0.000 2.238 16 W HA 0.250 4.889 4.660 -0.034 0.000 0.321 16 W C 1.403 177.987 176.519 0.108 0.000 1.293 16 W CA -1.380 56.024 57.345 0.099 0.000 1.204 16 W CB 0.365 29.960 29.460 0.226 0.000 1.167 16 W HN 0.035 nan 8.180 nan 0.000 0.553 17 V N 4.117 124.156 119.914 0.208 0.000 2.490 17 V HA -0.127 3.974 4.120 -0.031 0.000 0.250 17 V C 1.680 177.652 176.094 -0.202 0.000 1.061 17 V CA 1.594 63.894 62.300 -0.000 0.000 1.064 17 V CB -0.648 31.196 31.823 0.036 0.000 0.670 17 V HN 0.660 nan 8.190 nan 0.000 0.461 18 R N 0.507 120.599 120.500 -0.680 0.000 2.391 18 R HA 0.083 4.404 4.340 -0.031 0.000 0.249 18 R C 2.403 178.330 176.300 -0.622 0.000 0.957 18 R CA 0.517 56.148 56.100 -0.781 0.000 1.093 18 R CB -0.034 29.491 30.300 -1.291 0.000 1.156 18 R HN 0.765 nan 8.270 nan 0.000 0.526 19 R N 0.194 120.535 120.500 -0.265 0.000 2.096 19 R HA -0.123 4.199 4.340 -0.031 0.000 0.235 19 R C 1.689 178.059 176.300 0.116 0.000 1.127 19 R CA 1.546 57.676 56.100 0.050 0.000 0.968 19 R CB -0.963 29.467 30.300 0.216 0.000 0.861 19 R HN 0.502 nan 8.270 nan 0.000 0.440 20 E N 0.117 120.350 120.200 0.056 0.000 2.072 20 E HA -0.222 4.109 4.350 -0.031 0.000 0.191 20 E C 1.948 178.522 176.600 -0.042 0.000 0.985 20 E CA 1.633 58.019 56.400 -0.024 0.000 0.801 20 E CB -0.267 29.348 29.700 -0.141 0.000 0.750 20 E HN 0.773 nan 8.360 nan 0.000 0.452 21 H N -0.535 118.518 119.070 -0.029 0.000 2.352 21 H HA -0.128 4.409 4.556 -0.032 0.000 0.299 21 H C 1.695 177.132 175.328 0.183 0.000 1.097 21 H CA 1.731 57.813 56.048 0.057 0.000 1.311 21 H CB -0.511 29.307 29.762 0.092 0.000 1.377 21 H HN 0.233 nan 8.280 nan 0.000 0.504 22 F N 1.824 121.820 119.950 0.077 0.000 2.046 22 F HA -0.206 4.307 4.527 -0.024 0.000 0.297 22 F C 2.491 178.344 175.800 0.088 0.000 1.123 22 F CA 1.859 59.904 58.000 0.074 0.000 1.199 22 F CB -0.233 38.795 39.000 0.047 0.000 0.972 22 F HN 0.054 nan 8.300 nan 0.000 0.474 23 E N 0.150 120.348 120.200 -0.004 0.000 2.077 23 E HA -0.263 4.069 4.350 -0.031 0.000 0.193 23 E C 2.124 178.639 176.600 -0.141 0.000 0.989 23 E CA 1.688 58.003 56.400 -0.142 0.000 0.800 23 E CB -1.008 28.724 29.700 0.053 0.000 0.746 23 E HN 0.476 nan 8.360 nan 0.000 0.452 24 F N -0.250 119.576 119.950 -0.206 0.000 2.046 24 F HA -0.255 4.259 4.527 -0.021 0.000 0.297 24 F C 1.670 177.284 175.800 -0.310 0.000 1.123 24 F CA 1.872 59.675 58.000 -0.328 0.000 1.199 24 F CB -0.462 38.200 39.000 -0.562 0.000 0.972 24 F HN 0.094 nan 8.300 nan 0.000 0.474 25 Y N -0.278 120.060 120.300 0.064 0.000 2.546 25 Y HA 0.084 4.613 4.550 -0.036 0.000 0.287 25 Y C 2.397 178.338 175.900 0.068 0.000 1.158 25 Y CA 0.716 58.846 58.100 0.050 0.000 1.307 25 Y CB -0.596 37.965 38.460 0.169 0.000 1.036 25 Y HN 0.096 nan 8.280 nan 0.000 0.532 26 R N -1.183 119.298 120.500 -0.031 0.000 2.112 26 R HA 0.008 4.329 4.340 -0.031 0.000 0.216 26 R C 0.838 177.057 176.300 -0.135 0.000 1.080 26 R CA 1.427 57.424 56.100 -0.172 0.000 0.996 26 R CB 0.068 29.907 30.300 -0.768 0.000 0.902 26 R HN 0.432 nan 8.270 nan 0.000 0.449 27 H N -2.264 116.734 119.070 -0.121 0.000 2.916 27 H HA 0.201 4.736 4.556 -0.034 0.000 0.229 27 H C 1.701 176.910 175.328 -0.197 0.000 0.917 27 H CA -0.607 55.365 56.048 -0.126 0.000 1.048 27 H CB 0.500 30.197 29.762 -0.108 0.000 1.417 27 H HN -0.121 nan 8.280 nan 0.000 0.445 28 R N 1.385 121.762 120.500 -0.205 0.000 2.062 28 R HA -0.002 4.319 4.340 -0.031 0.000 0.231 28 R C 0.175 176.210 176.300 -0.442 0.000 1.136 28 R CA 1.107 56.971 56.100 -0.394 0.000 0.948 28 R CB -0.438 29.490 30.300 -0.619 0.000 0.845 28 R HN 0.253 nan 8.270 nan 0.000 0.430 29 L N 2.181 123.040 121.223 -0.608 0.000 2.488 29 L HA 0.448 4.769 4.340 -0.031 0.000 0.250 29 L C -2.581 174.260 176.870 -0.050 0.000 1.280 29 L CA -2.150 52.487 54.840 -0.338 0.000 0.929 29 L CB 1.661 43.420 42.059 -0.501 0.000 1.200 29 L HN -0.099 nan 8.230 nan 0.000 0.495 30 P HA 0.251 nan 4.420 nan 0.000 0.266 30 P C -0.771 176.696 177.300 0.279 0.000 1.215 30 P CA -0.020 63.179 63.100 0.165 0.000 0.763 30 P CB 0.294 32.029 31.700 0.058 0.000 0.806 31 C N 1.759 121.257 119.300 0.331 0.000 3.292 31 C HA 0.942 5.383 4.460 -0.031 0.000 0.338 31 C C -0.198 174.798 174.990 0.010 0.000 1.323 31 C CA -0.410 58.779 59.018 0.285 0.000 1.232 31 C CB 1.553 29.455 27.740 0.269 0.000 1.517 31 C HN 0.660 nan 8.230 nan 0.000 0.470 32 G N -0.268 108.445 108.800 -0.146 0.000 2.766 32 G HA2 0.995 4.936 3.960 -0.031 0.000 0.288 32 G HA3 0.995 4.936 3.960 -0.031 0.000 0.288 32 G C -1.443 173.452 174.900 -0.008 0.000 1.408 32 G CA -0.395 44.571 45.100 -0.224 0.000 0.852 32 G HN 1.893 nan 8.290 nan 0.000 0.487 33 F N -1.050 118.796 119.950 -0.172 0.000 2.686 33 F HA 0.849 5.355 4.527 -0.034 0.000 0.311 33 F C -0.287 175.455 175.800 -0.096 0.000 1.128 33 F CA -1.177 56.748 58.000 -0.124 0.000 0.946 33 F CB 1.629 40.558 39.000 -0.119 0.000 1.336 33 F HN 0.742 nan 8.300 nan 0.000 0.457 34 S N 1.532 117.308 115.700 0.127 0.000 2.599 34 S HA 0.934 5.385 4.470 -0.031 0.000 0.294 34 S C -1.378 173.334 174.600 0.188 0.000 1.094 34 S CA -0.676 57.563 58.200 0.064 0.000 0.931 34 S CB 2.078 65.291 63.200 0.022 0.000 1.093 34 S HN 1.698 nan 8.310 nan 0.000 0.488 35 L N -1.281 120.038 121.223 0.161 0.000 2.513 35 L HA 0.845 5.166 4.340 -0.031 0.000 0.261 35 L C -1.190 175.771 176.870 0.153 0.000 0.945 35 L CA -0.345 54.592 54.840 0.162 0.000 0.848 35 L CB 1.562 43.740 42.059 0.198 0.000 1.334 35 L HN 0.712 nan 8.230 nan 0.000 0.407 36 T N 1.838 116.481 114.554 0.148 0.000 2.807 36 T HA 0.777 5.108 4.350 -0.031 0.000 0.279 36 T C -0.542 174.243 174.700 0.143 0.000 0.993 36 T CA -0.501 61.709 62.100 0.184 0.000 0.970 36 T CB 1.435 70.447 68.868 0.239 0.000 0.950 36 T HN 0.831 nan 8.240 nan 0.000 0.441 37 S N 1.933 117.713 115.700 0.134 0.000 2.595 37 S HA 0.613 5.064 4.470 -0.031 0.000 0.281 37 S C -1.366 173.278 174.600 0.074 0.000 1.117 37 S CA -0.949 57.303 58.200 0.087 0.000 0.873 37 S CB 1.131 64.370 63.200 0.065 0.000 1.108 37 S HN 0.574 nan 8.310 nan 0.000 0.477 38 K N 2.445 122.873 120.400 0.047 0.000 2.213 38 K HA 0.501 4.802 4.320 -0.031 0.000 0.270 38 K C -0.781 175.826 176.600 0.011 0.000 1.002 38 K CA -0.672 55.634 56.287 0.031 0.000 0.868 38 K CB 0.925 33.440 32.500 0.025 0.000 1.093 38 K HN 0.417 nan 8.250 nan 0.000 0.454 39 I N 2.359 122.933 120.570 0.006 0.000 2.396 39 I HA 0.044 4.195 4.170 -0.031 0.000 0.292 39 I C 0.185 176.294 176.117 -0.013 0.000 0.999 39 I CA -0.562 60.729 61.300 -0.014 0.000 1.310 39 I CB 1.129 39.115 38.000 -0.023 0.000 1.404 39 I HN 0.619 nan 8.210 nan 0.000 0.496 40 D N 6.949 127.334 120.400 -0.025 0.000 2.352 40 D HA 0.148 4.769 4.640 -0.031 0.000 0.245 40 D C 0.736 177.014 176.300 -0.038 0.000 1.224 40 D CA -0.198 53.784 54.000 -0.030 0.000 0.879 40 D CB 0.478 41.261 40.800 -0.030 0.000 1.057 40 D HN 0.497 nan 8.370 nan 0.000 0.491 41 I N 0.809 121.349 120.570 -0.050 0.000 3.889 41 I HA 0.161 4.313 4.170 -0.031 0.000 0.332 41 I C 1.005 177.068 176.117 -0.090 0.000 1.493 41 I CA -0.546 60.720 61.300 -0.056 0.000 1.158 41 I CB 0.237 38.220 38.000 -0.028 0.000 1.117 41 I HN 0.006 nan 8.210 nan 0.000 0.411 42 T N 1.082 115.590 114.554 -0.076 0.000 2.652 42 T HA -0.168 4.164 4.350 -0.031 0.000 0.267 42 T C 1.818 176.485 174.700 -0.056 0.000 1.039 42 T CA 2.580 64.636 62.100 -0.073 0.000 1.153 42 T CB -0.396 68.440 68.868 -0.053 0.000 0.863 42 T HN 0.491 nan 8.240 nan 0.000 0.428 43 T N 2.379 116.909 114.554 -0.039 0.000 2.708 43 T HA -0.048 4.283 4.350 -0.031 0.000 0.266 43 T C 1.930 176.619 174.700 -0.019 0.000 1.037 43 T CA 0.998 63.082 62.100 -0.026 0.000 1.146 43 T CB -0.554 68.301 68.868 -0.022 0.000 0.865 43 T HN 0.125 nan 8.240 nan 0.000 0.435 44 L N 1.455 122.667 121.223 -0.018 0.000 2.042 44 L HA -0.080 4.242 4.340 -0.031 0.000 0.210 44 L C 2.263 179.144 176.870 0.017 0.000 1.076 44 L CA 1.886 56.727 54.840 0.003 0.000 0.749 44 L CB -0.562 41.505 42.059 0.012 0.000 0.893 44 L HN 0.029 nan 8.230 nan 0.000 0.432 45 K N 0.378 120.767 120.400 -0.018 0.000 2.063 45 K HA -0.172 4.130 4.320 -0.031 0.000 0.208 45 K C 2.229 178.822 176.600 -0.012 0.000 1.048 45 K CA 2.460 58.724 56.287 -0.039 0.000 0.928 45 K CB -0.504 31.914 32.500 -0.137 0.000 0.713 45 K HN 0.357 nan 8.250 nan 0.000 0.442 46 K N 0.273 120.664 120.400 -0.016 0.000 1.991 46 K HA -0.096 4.205 4.320 -0.031 0.000 0.212 46 K C 2.356 178.963 176.600 0.011 0.000 1.049 46 K CA 2.207 58.490 56.287 -0.006 0.000 0.932 46 K CB -1.469 31.025 32.500 -0.010 0.000 0.717 46 K HN 0.370 nan 8.250 nan 0.000 0.441 47 S N 1.049 116.761 115.700 0.020 0.000 2.400 47 S HA -0.089 4.362 4.470 -0.031 0.000 0.232 47 S C 2.108 176.747 174.600 0.067 0.000 1.025 47 S CA 1.463 59.687 58.200 0.040 0.000 0.993 47 S CB -0.348 62.877 63.200 0.043 0.000 0.808 47 S HN 0.421 nan 8.310 nan 0.000 0.478 48 L N 1.167 122.434 121.223 0.072 0.000 2.056 48 L HA -0.126 4.195 4.340 -0.031 0.000 0.207 48 L C 2.188 179.098 176.870 0.067 0.000 1.078 48 L CA 1.123 56.026 54.840 0.105 0.000 0.749 48 L CB -0.629 41.511 42.059 0.135 0.000 0.901 48 L HN 0.161 nan 8.230 nan 0.000 0.433 49 D N 0.076 120.500 120.400 0.040 0.000 2.149 49 D HA -0.176 4.445 4.640 -0.031 0.000 0.198 49 D C 1.291 177.596 176.300 0.008 0.000 0.990 49 D CA 1.298 55.310 54.000 0.020 0.000 0.839 49 D CB -0.181 40.624 40.800 0.008 0.000 0.948 49 D HN 0.209 nan 8.370 nan 0.000 0.460 50 D N -0.938 119.467 120.400 0.009 0.000 2.352 50 D HA 0.181 4.803 4.640 -0.031 0.000 0.236 50 D C 0.753 177.039 176.300 -0.023 0.000 1.148 50 D CA 0.228 54.225 54.000 -0.004 0.000 0.844 50 D CB 0.106 40.906 40.800 0.001 0.000 0.933 50 D HN 0.301 nan 8.370 nan 0.000 0.507 51 S N -1.253 114.426 115.700 -0.034 0.000 2.819 51 S HA 0.700 5.151 4.470 -0.031 0.000 0.299 51 S C 0.519 175.027 174.600 -0.154 0.000 1.192 51 S CA -0.074 58.050 58.200 -0.127 0.000 0.847 51 S CB 1.636 64.796 63.200 -0.068 0.000 1.224 51 S HN 0.067 nan 8.310 nan 0.000 0.537 52 A N -0.631 121.998 122.820 -0.318 0.000 2.390 52 A HA 0.482 4.783 4.320 -0.031 0.000 0.232 52 A C -0.426 177.078 177.584 -0.133 0.000 1.233 52 A CA -0.221 51.694 52.037 -0.204 0.000 0.907 52 A CB -0.443 18.432 19.000 -0.209 0.000 0.967 52 A HN 0.629 nan 8.150 nan 0.000 0.512 53 Y N 0.880 121.180 120.300 -0.001 0.000 2.397 53 Y HA 0.340 4.872 4.550 -0.031 0.000 0.335 53 Y C 0.874 176.785 175.900 0.019 0.000 1.213 53 Y CA -0.203 57.891 58.100 -0.010 0.000 1.391 53 Y CB 0.559 38.995 38.460 -0.041 0.000 1.293 53 Y HN -0.044 nan 8.280 nan 0.000 0.557 54 K N 2.387 122.900 120.400 0.189 0.000 2.123 54 K HA 0.231 4.532 4.320 -0.031 0.000 0.248 54 K C 0.587 177.277 176.600 0.150 0.000 0.969 54 K CA -0.859 55.531 56.287 0.172 0.000 0.882 54 K CB 1.190 33.788 32.500 0.164 0.000 1.080 54 K HN 0.668 nan 8.250 nan 0.000 0.441 55 F N 0.830 120.826 119.950 0.077 0.000 2.043 55 F HA -0.268 4.240 4.527 -0.032 0.000 0.297 55 F C 2.043 177.900 175.800 0.095 0.000 1.121 55 F CA 2.053 60.100 58.000 0.080 0.000 1.199 55 F CB -0.401 38.669 39.000 0.117 0.000 0.968 55 F HN 0.781 nan 8.300 nan 0.000 0.478 56 Y N 1.997 122.269 120.300 -0.047 0.000 2.070 56 Y HA -0.110 4.420 4.550 -0.032 0.000 0.280 56 Y C -0.638 175.048 175.900 -0.358 0.000 1.148 56 Y CA 1.475 59.472 58.100 -0.173 0.000 1.125 56 Y CB -2.202 36.253 38.460 -0.008 0.000 0.975 56 Y HN 0.045 nan 8.280 nan 0.000 0.492 57 P HA -0.176 nan 4.420 nan 0.000 0.216 57 P C 2.033 179.105 177.300 -0.381 0.000 1.150 57 P CA 2.016 64.673 63.100 -0.738 0.000 0.843 57 P CB -0.137 30.985 31.700 -0.963 0.000 0.787 58 V N -0.217 119.496 119.914 -0.335 0.000 2.307 58 V HA -0.216 3.886 4.120 -0.031 0.000 0.245 58 V C 2.730 178.641 176.094 -0.305 0.000 1.045 58 V CA 1.735 63.859 62.300 -0.292 0.000 1.024 58 V CB -1.088 30.582 31.823 -0.255 0.000 0.651 58 V HN 0.017 nan 8.190 nan 0.000 0.449 59 M N -0.705 118.618 119.600 -0.462 0.000 2.117 59 M HA -0.139 4.323 4.480 -0.031 0.000 0.262 59 M C 2.227 178.355 176.300 -0.287 0.000 1.065 59 M CA 1.934 56.994 55.300 -0.399 0.000 1.114 59 M CB -1.053 31.279 32.600 -0.447 0.000 1.361 59 M HN 0.278 nan 8.290 nan 0.000 0.408 60 I N -0.851 119.517 120.570 -0.337 0.000 2.118 60 I HA -0.368 3.784 4.170 -0.031 0.000 0.241 60 I C 2.577 178.511 176.117 -0.304 0.000 1.070 60 I CA 1.722 62.850 61.300 -0.286 0.000 1.327 60 I CB -0.751 37.007 38.000 -0.403 0.000 1.034 60 I HN 0.173 nan 8.210 nan 0.000 0.405 61 Y N 1.821 121.764 120.300 -0.595 0.000 2.097 61 Y HA -0.273 4.258 4.550 -0.031 0.000 0.282 61 Y C 2.340 178.005 175.900 -0.392 0.000 1.152 61 Y CA 1.774 59.400 58.100 -0.790 0.000 1.136 61 Y CB -0.502 37.439 38.460 -0.864 0.000 0.975 61 Y HN -0.000 nan 8.280 nan 0.000 0.498 62 L N -0.374 120.569 121.223 -0.467 0.000 2.046 62 L HA -0.237 4.084 4.340 -0.031 0.000 0.208 62 L C 2.523 179.210 176.870 -0.305 0.000 1.077 62 L CA 1.555 56.139 54.840 -0.425 0.000 0.747 62 L CB -0.636 41.282 42.059 -0.235 0.000 0.896 62 L HN 0.311 nan 8.230 nan 0.000 0.432 63 I N 0.013 120.466 120.570 -0.195 0.000 2.142 63 I HA -0.291 3.860 4.170 -0.031 0.000 0.240 63 I C 2.850 178.914 176.117 -0.088 0.000 1.078 63 I CA 1.273 62.559 61.300 -0.023 0.000 1.343 63 I CB -0.462 37.562 38.000 0.041 0.000 1.046 63 I HN 0.198 nan 8.210 nan 0.000 0.405 64 A N 0.016 122.690 122.820 -0.243 0.000 1.908 64 A HA -0.316 3.986 4.320 -0.031 0.000 0.218 64 A C 2.295 179.514 177.584 -0.609 0.000 1.181 64 A CA 2.091 53.894 52.037 -0.389 0.000 0.627 64 A CB -0.807 17.974 19.000 -0.364 0.000 0.818 64 A HN 0.546 nan 8.150 nan 0.000 0.445 65 Q N -0.555 118.884 119.800 -0.602 0.000 2.030 65 Q HA -0.152 4.169 4.340 -0.031 0.000 0.204 65 Q C 2.215 178.023 176.000 -0.319 0.000 0.986 65 Q CA 1.909 57.401 55.803 -0.519 0.000 0.843 65 Q CB -0.389 28.022 28.738 -0.545 0.000 0.904 65 Q HN 0.599 nan 8.270 nan 0.000 0.420 66 A N -0.074 122.641 122.820 -0.175 0.000 1.877 66 A HA -0.156 4.146 4.320 -0.031 0.000 0.216 66 A C 2.257 179.929 177.584 0.146 0.000 1.186 66 A CA 1.626 53.679 52.037 0.027 0.000 0.620 66 A CB -0.944 18.144 19.000 0.146 0.000 0.822 66 A HN 0.326 nan 8.150 nan 0.000 0.443 67 V N 1.170 121.156 119.914 0.121 0.000 2.287 67 V HA -0.287 3.814 4.120 -0.031 0.000 0.248 67 V C 2.174 178.216 176.094 -0.086 0.000 1.053 67 V CA 2.183 64.488 62.300 0.008 0.000 1.027 67 V CB -0.945 30.798 31.823 -0.133 0.000 0.646 67 V HN 0.568 nan 8.190 nan 0.000 0.447 68 N N -0.307 118.252 118.700 -0.235 0.000 2.519 68 N HA -0.151 4.570 4.740 -0.031 0.000 0.186 68 N C 1.784 177.163 175.510 -0.218 0.000 1.062 68 N CA 1.241 54.135 53.050 -0.261 0.000 0.910 68 N CB -0.103 38.112 38.487 -0.454 0.000 0.958 68 N HN 0.559 nan 8.380 nan 0.000 0.445 69 Q N -0.527 119.085 119.800 -0.313 0.000 2.408 69 Q HA 0.129 4.450 4.340 -0.031 0.000 0.205 69 Q C -0.588 175.048 176.000 -0.606 0.000 0.919 69 Q CA 0.232 55.715 55.803 -0.535 0.000 0.932 69 Q CB -0.011 28.215 28.738 -0.853 0.000 1.058 69 Q HN 0.261 nan 8.270 nan 0.000 0.517 70 F N 0.411 120.358 119.950 -0.004 0.000 2.507 70 F HA 0.443 4.951 4.527 -0.031 0.000 0.328 70 F C 0.663 176.451 175.800 -0.020 0.000 1.136 70 F CA -1.458 56.551 58.000 0.015 0.000 0.930 70 F CB 1.826 40.852 39.000 0.042 0.000 1.166 70 F HN -0.060 nan 8.300 nan 0.000 0.436 71 D N 1.215 121.706 120.400 0.152 0.000 2.123 71 D HA -0.185 4.436 4.640 -0.031 0.000 0.196 71 D C 2.099 178.362 176.300 -0.061 0.000 0.992 71 D CA 1.567 55.586 54.000 0.032 0.000 0.833 71 D CB 0.003 40.817 40.800 0.023 0.000 0.954 71 D HN 0.653 nan 8.370 nan 0.000 0.455 72 E N 1.078 121.242 120.200 -0.059 0.000 2.267 72 E HA -0.182 4.149 4.350 -0.031 0.000 0.197 72 E C 1.869 178.383 176.600 -0.143 0.000 0.998 72 E CA 0.672 56.971 56.400 -0.169 0.000 0.830 72 E CB -0.662 28.894 29.700 -0.240 0.000 0.751 72 E HN 0.371 nan 8.360 nan 0.000 0.491 73 L N -0.013 121.168 121.223 -0.070 0.000 2.591 73 L HA 0.208 4.530 4.340 -0.031 0.000 0.228 73 L C 1.493 178.338 176.870 -0.042 0.000 1.133 73 L CA 0.117 54.904 54.840 -0.088 0.000 0.880 73 L CB -0.016 41.976 42.059 -0.111 0.000 1.033 73 L HN -0.049 nan 8.230 nan 0.000 0.450 74 R N -0.462 120.034 120.500 -0.006 0.000 2.668 74 R HA 0.368 4.689 4.340 -0.031 0.000 0.435 74 R C -0.241 176.111 176.300 0.086 0.000 1.059 74 R CA -0.161 56.004 56.100 0.108 0.000 1.073 74 R CB 0.631 31.006 30.300 0.125 0.000 1.401 74 R HN 0.206 nan 8.270 nan 0.000 0.590 75 M N 0.751 120.340 119.600 -0.018 0.000 2.359 75 M HA 0.609 5.070 4.480 -0.031 0.000 0.322 75 M C -0.102 176.238 176.300 0.068 0.000 1.166 75 M CA -0.350 54.887 55.300 -0.106 0.000 1.067 75 M CB 1.854 34.321 32.600 -0.222 0.000 1.523 75 M HN 0.190 nan 8.290 nan 0.000 0.467 76 A N 1.735 124.538 122.820 -0.027 0.000 2.586 76 A HA 0.711 5.012 4.320 -0.031 0.000 0.290 76 A C -1.644 175.885 177.584 -0.092 0.000 1.086 76 A CA -0.765 51.266 52.037 -0.010 0.000 0.665 76 A CB 1.289 20.270 19.000 -0.032 0.000 1.279 76 A HN 0.625 nan 8.150 nan 0.000 0.423 77 I N 1.556 122.039 120.570 -0.144 0.000 2.304 77 I HA 0.469 4.620 4.170 -0.031 0.000 0.291 77 I C 0.318 176.343 176.117 -0.154 0.000 1.018 77 I CA 0.105 61.334 61.300 -0.118 0.000 1.260 77 I CB 0.696 38.624 38.000 -0.119 0.000 1.390 77 I HN 0.809 nan 8.210 nan 0.000 0.475 81 D N 0.270 120.675 120.400 0.009 0.000 2.983 81 D HA -0.217 4.404 4.640 -0.031 0.000 0.225 81 D C -0.108 176.226 176.300 0.056 0.000 1.174 81 D CA 1.238 55.260 54.000 0.038 0.000 0.831 81 D CB -0.911 39.920 40.800 0.051 0.000 1.104 81 D HN 0.508 nan 8.370 nan 0.000 0.421 82 E N -0.611 119.603 120.200 0.023 0.000 2.277 82 E HA 0.547 4.878 4.350 -0.031 0.000 0.266 82 E C -0.651 175.950 176.600 0.003 0.000 0.901 82 E CA -1.339 55.080 56.400 0.033 0.000 0.782 82 E CB 1.966 31.678 29.700 0.021 0.000 1.228 82 E HN 0.017 nan 8.360 nan 0.000 0.424 83 L N 4.020 125.253 121.223 0.017 0.000 2.313 83 L HA 0.365 4.687 4.340 -0.031 0.000 0.282 83 L C -0.635 176.170 176.870 -0.109 0.000 1.092 83 L CA 0.281 55.090 54.840 -0.050 0.000 0.831 83 L CB -0.017 41.934 42.059 -0.180 0.000 1.159 83 L HN 0.480 nan 8.230 nan 0.000 0.442 84 I N 2.745 123.190 120.570 -0.209 0.000 3.108 84 I HA 0.789 4.941 4.170 -0.031 0.000 0.312 84 I C -1.305 174.611 176.117 -0.335 0.000 1.095 84 I CA -1.024 60.123 61.300 -0.255 0.000 1.000 84 I CB 2.358 40.080 38.000 -0.464 0.000 1.229 84 I HN 0.192 nan 8.210 nan 0.000 0.454 85 V N 2.410 122.178 119.914 -0.244 0.000 2.487 85 V HA 0.321 4.422 4.120 -0.031 0.000 0.298 85 V C -0.997 175.025 176.094 -0.121 0.000 1.028 85 V CA -0.313 61.871 62.300 -0.193 0.000 0.860 85 V CB 1.265 33.057 31.823 -0.051 0.000 0.991 85 V HN 0.737 nan 8.190 nan 0.000 0.427 86 W N 2.733 124.048 121.300 0.025 0.000 2.210 86 W HA 0.242 4.882 4.660 -0.034 0.000 0.330 86 W C 1.080 177.618 176.519 0.032 0.000 1.334 86 W CA -0.242 57.132 57.345 0.048 0.000 1.227 86 W CB 0.431 29.884 29.460 -0.012 0.000 1.178 86 W HN 0.600 nan 8.180 nan 0.000 0.560 87 D N 0.683 121.263 120.400 0.300 0.000 2.144 87 D HA -0.095 4.527 4.640 -0.031 0.000 0.200 87 D C 0.746 177.122 176.300 0.127 0.000 0.978 87 D CA 1.356 55.452 54.000 0.159 0.000 0.833 87 D CB 0.201 41.078 40.800 0.129 0.000 0.961 87 D HN 0.155 nan 8.370 nan 0.000 0.470 88 S N -0.811 114.977 115.700 0.146 0.000 2.550 88 S HA 0.522 4.974 4.470 -0.031 0.000 0.270 88 S C -1.265 173.314 174.600 -0.035 0.000 1.145 88 S CA -0.850 57.379 58.200 0.048 0.000 0.852 88 S CB 1.371 64.615 63.200 0.074 0.000 1.119 88 S HN -0.031 nan 8.310 nan 0.000 0.465 89 V N 0.855 120.686 119.914 -0.139 0.000 2.815 89 V HA 0.787 4.888 4.120 -0.031 0.000 0.314 89 V C -1.126 174.827 176.094 -0.235 0.000 1.064 89 V CA -0.707 61.425 62.300 -0.281 0.000 0.952 89 V CB 1.792 33.452 31.823 -0.272 0.000 1.020 89 V HN 0.841 nan 8.190 nan 0.000 0.439 90 D N 3.529 123.727 120.400 -0.337 0.000 2.198 90 D HA 0.533 5.154 4.640 -0.031 0.000 0.247 90 D C -2.813 173.486 176.300 -0.001 0.000 1.010 90 D CA -1.451 52.484 54.000 -0.109 0.000 0.880 90 D CB 2.075 42.806 40.800 -0.115 0.000 1.209 90 D HN 0.521 nan 8.370 nan 0.000 0.451 91 P HA 0.065 nan 4.420 nan 0.000 0.275 91 P C -0.399 177.098 177.300 0.328 0.000 1.227 91 P CA -0.461 62.790 63.100 0.252 0.000 0.781 91 P CB 0.697 32.612 31.700 0.359 0.000 0.906 92 C N 6.521 125.895 119.300 0.124 0.000 2.301 92 C HA 0.804 5.245 4.460 -0.031 0.000 0.323 92 C C -0.762 174.297 174.990 0.115 0.000 1.265 92 C CA -0.585 58.389 59.018 -0.073 0.000 1.503 92 C CB -1.804 25.695 27.740 -0.401 0.000 2.195 92 C HN 0.559 nan 8.230 nan 0.000 0.477 93 F N 3.262 123.315 119.950 0.172 0.000 2.603 93 F HA 0.779 5.287 4.527 -0.031 0.000 0.317 93 F C 0.069 176.035 175.800 0.277 0.000 1.066 93 F CA -0.799 57.330 58.000 0.216 0.000 0.941 93 F CB 0.686 39.752 39.000 0.111 0.000 1.291 93 F HN 0.539 nan 8.300 nan 0.000 0.472 94 T N -0.078 114.773 114.554 0.496 0.000 2.910 94 T HA 0.684 5.015 4.350 -0.031 0.000 0.293 94 T C -0.754 174.272 174.700 0.545 0.000 1.015 94 T CA -0.584 61.761 62.100 0.408 0.000 1.094 94 T CB 1.333 70.327 68.868 0.210 0.000 0.968 94 T HN 0.687 nan 8.240 nan 0.000 0.521 95 V N 3.634 123.782 119.914 0.389 0.000 2.525 95 V HA 0.462 4.564 4.120 -0.031 0.000 0.299 95 V C -0.782 175.392 176.094 0.133 0.000 1.034 95 V CA -1.020 61.460 62.300 0.299 0.000 0.863 95 V CB 1.372 33.333 31.823 0.229 0.000 0.999 95 V HN 0.940 nan 8.190 nan 0.000 0.423 96 F N 4.605 124.585 119.950 0.050 0.000 2.394 96 F HA 0.543 5.050 4.527 -0.032 0.000 0.340 96 F C 0.374 176.136 175.800 -0.064 0.000 1.105 96 F CA -0.274 57.770 58.000 0.073 0.000 1.124 96 F CB 0.781 39.970 39.000 0.316 0.000 1.145 96 F HN 0.501 nan 8.300 nan 0.000 0.505 97 H N 4.808 123.607 119.070 -0.451 0.000 2.661 97 H HA 0.117 4.654 4.556 -0.032 0.000 0.290 97 H C 0.920 175.865 175.328 -0.637 0.000 1.082 97 H CA -0.066 55.762 56.048 -0.368 0.000 1.234 97 H CB 1.522 31.136 29.762 -0.248 0.000 1.387 97 H HN 0.690 nan 8.280 nan 0.000 0.476 98 Q N 2.686 122.375 119.800 -0.185 0.000 2.181 98 Q HA -0.142 4.179 4.340 -0.031 0.000 0.205 98 Q C 1.295 177.253 176.000 -0.071 0.000 0.980 98 Q CA 1.898 57.664 55.803 -0.063 0.000 0.862 98 Q CB 0.185 29.017 28.738 0.157 0.000 0.905 98 Q HN 0.700 nan 8.270 nan 0.000 0.429 99 E N -0.125 120.044 120.200 -0.052 0.000 2.077 99 E HA -0.112 4.219 4.350 -0.031 0.000 0.193 99 E C 2.064 178.623 176.600 -0.069 0.000 0.989 99 E CA 1.937 58.311 56.400 -0.042 0.000 0.800 99 E CB -0.365 29.311 29.700 -0.040 0.000 0.746 99 E HN 0.740 nan 8.360 nan 0.000 0.452 100 T N -2.819 111.671 114.554 -0.108 0.000 3.023 100 T HA 0.182 4.514 4.350 -0.031 0.000 0.253 100 T C 0.179 174.810 174.700 -0.115 0.000 1.038 100 T CA 0.056 62.098 62.100 -0.098 0.000 0.962 100 T CB -0.076 68.733 68.868 -0.099 0.000 1.018 100 T HN 0.134 nan 8.240 nan 0.000 0.521 101 E N 1.629 121.686 120.200 -0.238 0.000 2.476 101 E HA -0.170 4.162 4.350 -0.031 0.000 0.251 101 E C -0.184 176.334 176.600 -0.135 0.000 1.130 101 E CA 0.694 56.936 56.400 -0.263 0.000 0.736 101 E CB -2.238 27.499 29.700 0.061 0.000 1.298 101 E HN 0.871 nan 8.360 nan 0.000 0.400 102 T N -2.219 112.189 114.554 -0.244 0.000 2.907 102 T HA 0.762 5.094 4.350 -0.031 0.000 0.290 102 T C -0.248 174.484 174.700 0.053 0.000 1.066 102 T CA -1.015 61.089 62.100 0.007 0.000 1.012 102 T CB 1.697 70.539 68.868 -0.042 0.000 1.184 102 T HN 0.246 nan 8.240 nan 0.000 0.522 103 F N -0.803 119.187 119.950 0.067 0.000 2.618 103 F HA 0.925 5.432 4.527 -0.034 0.000 0.332 103 F C -0.573 175.213 175.800 -0.023 0.000 1.061 103 F CA -1.102 56.908 58.000 0.017 0.000 0.974 103 F CB 1.486 40.589 39.000 0.172 0.000 1.310 103 F HN 0.663 nan 8.300 nan 0.000 0.491 104 S N 0.045 115.751 115.700 0.010 0.000 2.632 104 S HA 0.865 5.316 4.470 -0.031 0.000 0.289 104 S C -1.171 173.487 174.600 0.097 0.000 1.115 104 S CA -0.621 57.537 58.200 -0.071 0.000 0.889 104 S CB 1.730 64.969 63.200 0.065 0.000 1.116 104 S HN 1.014 nan 8.310 nan 0.000 0.486 105 A N 1.898 124.700 122.820 -0.031 0.000 2.318 105 A HA 0.844 5.145 4.320 -0.031 0.000 0.317 105 A C -1.051 176.462 177.584 -0.118 0.000 1.159 105 A CA -0.507 51.553 52.037 0.038 0.000 0.799 105 A CB 0.263 19.388 19.000 0.209 0.000 1.194 105 A HN 0.714 nan 8.150 nan 0.000 0.479 106 L N 1.635 122.617 121.223 -0.402 0.000 2.333 106 L HA 0.759 5.080 4.340 -0.031 0.000 0.263 106 L C 0.230 176.658 176.870 -0.736 0.000 1.014 106 L CA -0.681 53.833 54.840 -0.544 0.000 0.820 106 L CB 2.609 44.348 42.059 -0.533 0.000 1.352 106 L HN 0.855 nan 8.230 nan 0.000 0.421 107 S N -0.077 115.409 115.700 -0.356 0.000 2.599 107 S HA 0.845 5.296 4.470 -0.031 0.000 0.287 107 S C -0.771 173.905 174.600 0.126 0.000 1.105 107 S CA -0.776 57.377 58.200 -0.079 0.000 0.899 107 S CB 1.978 65.228 63.200 0.084 0.000 1.100 107 S HN 0.896 nan 8.310 nan 0.000 0.482 108 C N -0.781 118.700 119.300 0.301 0.000 3.086 108 C HA 0.848 5.289 4.460 -0.031 0.000 0.311 108 C C -3.307 171.819 174.990 0.225 0.000 1.260 108 C CA -1.984 57.166 59.018 0.219 0.000 1.426 108 C CB 0.779 28.637 27.740 0.197 0.000 1.826 108 C HN 0.679 nan 8.230 nan 0.000 0.474 109 P HA 0.150 nan 4.420 nan 0.000 0.268 109 P C -0.982 176.490 177.300 0.287 0.000 1.204 109 P CA 0.404 63.601 63.100 0.162 0.000 0.768 109 P CB 0.064 31.817 31.700 0.087 0.000 0.842 110 Y N 3.049 123.481 120.300 0.220 0.000 2.326 110 Y HA 0.423 4.955 4.550 -0.030 0.000 0.333 110 Y C 0.253 176.299 175.900 0.242 0.000 1.240 110 Y CA 0.257 58.533 58.100 0.294 0.000 1.365 110 Y CB 0.790 39.309 38.460 0.097 0.000 1.289 110 Y HN 0.363 nan 8.280 nan 0.000 0.548 111 S N 2.548 117.682 115.700 -0.943 0.000 2.543 111 S HA 0.278 4.729 4.470 -0.031 0.000 0.271 111 S C 0.347 174.468 174.600 -0.799 0.000 1.148 111 S CA -0.190 57.671 58.200 -0.565 0.000 0.914 111 S CB 0.807 63.918 63.200 -0.149 0.000 1.096 111 S HN 0.998 nan 8.310 nan 0.000 0.471 112 S N 2.252 117.691 115.700 -0.435 0.000 2.442 112 S HA -0.069 4.383 4.470 -0.031 0.000 0.236 112 S C 0.472 175.079 174.600 0.012 0.000 1.007 112 S CA 1.132 59.277 58.200 -0.092 0.000 0.965 112 S CB -0.520 62.695 63.200 0.025 0.000 0.773 112 S HN 0.794 nan 8.310 nan 0.000 0.504 113 D N 1.211 121.574 120.400 -0.061 0.000 2.336 113 D HA 0.164 4.786 4.640 -0.031 0.000 0.249 113 D C 0.852 177.050 176.300 -0.170 0.000 1.213 113 D CA -0.405 53.553 54.000 -0.071 0.000 0.870 113 D CB 0.337 41.108 40.800 -0.049 0.000 1.076 113 D HN 0.303 nan 8.370 nan 0.000 0.483 114 I N 3.340 123.708 120.570 -0.337 0.000 2.335 114 I HA -0.258 3.893 4.170 -0.031 0.000 0.251 114 I C 1.039 176.948 176.117 -0.346 0.000 1.129 114 I CA 1.265 62.128 61.300 -0.728 0.000 1.402 114 I CB 0.292 37.734 38.000 -0.929 0.000 1.069 114 I HN 0.362 nan 8.210 nan 0.000 0.424 115 D N 0.098 120.411 120.400 -0.145 0.000 2.149 115 D HA -0.204 4.417 4.640 -0.031 0.000 0.201 115 D C 2.027 178.319 176.300 -0.013 0.000 0.972 115 D CA 0.911 54.902 54.000 -0.014 0.000 0.835 115 D CB -0.165 40.656 40.800 0.034 0.000 0.966 115 D HN 0.344 nan 8.370 nan 0.000 0.476 116 Q N 0.102 119.885 119.800 -0.029 0.000 2.167 116 Q HA -0.093 4.229 4.340 -0.031 0.000 0.202 116 Q C 1.842 177.839 176.000 -0.005 0.000 0.970 116 Q CA 0.721 56.514 55.803 -0.016 0.000 0.855 116 Q CB -0.656 28.069 28.738 -0.022 0.000 0.911 116 Q HN 0.281 nan 8.270 nan 0.000 0.438 117 F N -0.263 119.596 119.950 -0.151 0.000 2.134 117 F HA -0.200 4.308 4.527 -0.032 0.000 0.299 117 F C 1.700 177.472 175.800 -0.047 0.000 1.097 117 F CA 1.334 59.263 58.000 -0.118 0.000 1.264 117 F CB -0.106 38.787 39.000 -0.177 0.000 1.001 117 F HN 0.074 nan 8.300 nan 0.000 0.479 118 M N -0.301 119.297 119.600 -0.003 0.000 2.159 118 M HA -0.148 4.313 4.480 -0.031 0.000 0.263 118 M C 2.281 178.583 176.300 0.003 0.000 1.063 118 M CA 1.045 56.346 55.300 0.001 0.000 1.110 118 M CB -1.442 31.208 32.600 0.082 0.000 1.374 118 M HN 0.078 nan 8.290 nan 0.000 0.411 119 V N 1.452 121.356 119.914 -0.017 0.000 2.295 119 V HA -0.296 3.805 4.120 -0.031 0.000 0.246 119 V C 2.182 178.248 176.094 -0.047 0.000 1.049 119 V CA 1.756 64.047 62.300 -0.015 0.000 1.024 119 V CB -0.848 30.968 31.823 -0.012 0.000 0.648 119 V HN 0.430 nan 8.190 nan 0.000 0.447 120 N N -0.474 118.161 118.700 -0.109 0.000 2.069 120 N HA -0.224 4.497 4.740 -0.031 0.000 0.191 120 N C 1.745 177.178 175.510 -0.128 0.000 1.031 120 N CA 2.088 55.061 53.050 -0.127 0.000 0.852 120 N CB -0.737 37.645 38.487 -0.175 0.000 1.018 120 N HN 0.656 nan 8.380 nan 0.000 0.423 121 Y N 1.856 121.930 120.300 -0.378 0.000 2.070 121 Y HA -0.145 4.386 4.550 -0.032 0.000 0.280 121 Y C 2.275 178.130 175.900 -0.075 0.000 1.148 121 Y CA 1.559 59.483 58.100 -0.294 0.000 1.125 121 Y CB -0.575 37.594 38.460 -0.486 0.000 0.975 121 Y HN -0.035 nan 8.280 nan 0.000 0.492 122 L N -0.253 120.961 121.223 -0.016 0.000 2.079 122 L HA -0.252 4.070 4.340 -0.031 0.000 0.210 122 L C 2.865 179.690 176.870 -0.076 0.000 1.081 122 L CA 1.651 56.467 54.840 -0.040 0.000 0.752 122 L CB -0.924 41.176 42.059 0.067 0.000 0.896 122 L HN 0.394 nan 8.230 nan 0.000 0.433 123 S N -0.152 115.513 115.700 -0.058 0.000 2.356 123 S HA -0.141 4.311 4.470 -0.031 0.000 0.223 123 S C 1.957 176.529 174.600 -0.046 0.000 1.032 123 S CA 1.489 59.661 58.200 -0.046 0.000 1.005 123 S CB -0.288 62.893 63.200 -0.031 0.000 0.867 123 S HN 0.175 nan 8.310 nan 0.000 0.449 124 V N 2.533 122.432 119.914 -0.025 0.000 2.358 124 V HA -0.135 3.966 4.120 -0.031 0.000 0.246 124 V C 2.762 178.915 176.094 0.098 0.000 1.047 124 V CA 1.844 64.199 62.300 0.092 0.000 1.035 124 V CB -0.713 31.205 31.823 0.159 0.000 0.658 124 V HN 0.496 nan 8.190 nan 0.000 0.452 125 M N 0.089 119.652 119.600 -0.062 0.000 2.108 125 M HA -0.170 4.291 4.480 -0.031 0.000 0.261 125 M C 2.483 178.779 176.300 -0.006 0.000 1.066 125 M CA 2.392 57.659 55.300 -0.055 0.000 1.107 125 M CB -1.380 31.059 32.600 -0.267 0.000 1.356 125 M HN 0.644 nan 8.290 nan 0.000 0.406 126 E N 0.862 121.035 120.200 -0.045 0.000 2.013 126 E HA -0.267 4.064 4.350 -0.031 0.000 0.202 126 E C 2.092 178.637 176.600 -0.091 0.000 1.018 126 E CA 2.207 58.578 56.400 -0.049 0.000 0.834 126 E CB -1.040 nan 29.700 nan 0.000 0.770 126 E HN 0.587 nan 8.360 nan 0.000 0.459 127 R N -1.368 119.024 120.500 -0.179 0.000 2.117 127 R HA -0.133 4.188 4.340 -0.031 0.000 0.243 127 R C 1.378 177.373 176.300 -0.509 0.000 1.143 127 R CA 2.071 57.937 56.100 -0.389 0.000 0.968 127 R CB -0.307 29.612 30.300 -0.634 0.000 0.863 127 R HN 0.586 nan 8.270 nan 0.000 0.444 128 Y N 0.074 120.382 120.300 0.012 0.000 2.612 128 Y HA 0.184 4.717 4.550 -0.030 0.000 0.250 128 Y C 1.174 177.114 175.900 0.065 0.000 1.175 128 Y CA -0.409 57.709 58.100 0.029 0.000 1.205 128 Y CB 0.418 38.900 38.460 0.036 0.000 1.201 128 Y HN 0.087 nan 8.280 nan 0.000 0.532 129 K N -0.935 119.566 120.400 0.169 0.000 2.152 129 K HA -0.121 4.181 4.320 -0.031 0.000 0.206 129 K C 1.261 177.953 176.600 0.154 0.000 1.048 129 K CA 1.997 58.395 56.287 0.185 0.000 0.933 129 K CB -0.365 32.206 32.500 0.117 0.000 0.721 129 K HN 0.036 nan 8.250 nan 0.000 0.447 130 S N 0.637 116.375 115.700 0.063 0.000 2.524 130 S HA -0.013 4.438 4.470 -0.031 0.000 0.216 130 S C 0.026 174.556 174.600 -0.116 0.000 0.987 130 S CA -0.120 58.060 58.200 -0.033 0.000 0.909 130 S CB -0.003 63.182 63.200 -0.024 0.000 0.781 130 S HN 0.321 nan 8.310 nan 0.000 0.521 131 D N 2.558 122.940 120.400 -0.029 0.000 2.336 131 D HA 0.113 4.735 4.640 -0.031 0.000 0.249 131 D C 1.100 177.299 176.300 -0.169 0.000 1.213 131 D CA 0.154 54.136 54.000 -0.029 0.000 0.870 131 D CB 1.228 42.131 40.800 0.173 0.000 1.076 131 D HN 0.224 nan 8.370 nan 0.000 0.483 132 T N 0.575 114.977 114.554 -0.254 0.000 3.129 132 T HA 0.092 4.423 4.350 -0.031 0.000 0.251 132 T C 0.890 175.514 174.700 -0.126 0.000 1.117 132 T CA -0.022 61.918 62.100 -0.268 0.000 1.034 132 T CB 0.111 68.803 68.868 -0.294 0.000 0.968 132 T HN 0.163 nan 8.240 nan 0.000 0.526 133 K N 0.417 120.763 120.400 -0.090 0.000 2.336 133 K HA 0.224 4.526 4.320 -0.031 0.000 0.262 133 K C 1.116 177.606 176.600 -0.184 0.000 0.992 133 K CA -0.431 55.794 56.287 -0.103 0.000 0.927 133 K CB 0.591 33.060 32.500 -0.051 0.000 0.956 133 K HN 0.003 nan 8.250 nan 0.000 0.495 134 L N 1.701 122.740 121.223 -0.307 0.000 2.017 134 L HA -0.058 4.263 4.340 -0.031 0.000 0.208 134 L C 0.075 176.462 176.870 -0.804 0.000 1.073 134 L CA 1.838 56.284 54.840 -0.656 0.000 0.745 134 L CB 0.051 41.668 42.059 -0.737 0.000 0.894 134 L HN 0.474 nan 8.230 nan 0.000 0.432 135 F N -0.310 119.584 119.950 -0.092 0.000 2.453 135 F HA 0.415 4.922 4.527 -0.033 0.000 0.358 135 F C -1.649 174.057 175.800 -0.156 0.000 1.129 135 F CA -2.098 55.832 58.000 -0.116 0.000 1.200 135 F CB 0.183 39.132 39.000 -0.085 0.000 1.431 135 F HN -0.088 nan 8.300 nan 0.000 0.503 136 P HA -0.171 nan 4.420 nan 0.000 0.219 136 P C 1.129 178.268 177.300 -0.267 0.000 1.146 136 P CA 1.491 64.467 63.100 -0.207 0.000 0.808 136 P CB 0.275 31.759 31.700 -0.359 0.000 0.779 137 Q N -1.376 118.221 119.800 -0.337 0.000 2.398 137 Q HA 0.263 4.584 4.340 -0.031 0.000 0.204 137 Q C 1.004 176.975 176.000 -0.049 0.000 0.932 137 Q CA 0.472 56.149 55.803 -0.211 0.000 0.916 137 Q CB -0.037 28.562 28.738 -0.231 0.000 1.024 137 Q HN 0.193 nan 8.270 nan 0.000 0.504 142 E N 0.199 120.340 120.200 -0.099 0.000 2.435 142 E HA -0.025 4.306 4.350 -0.031 0.000 0.195 142 E C 0.500 176.766 176.600 -0.557 0.000 1.029 142 E CA 0.199 56.528 56.400 -0.118 0.000 0.865 142 E CB -0.071 29.670 29.700 0.068 0.000 0.833 142 E HN 0.389 nan 8.360 nan 0.000 0.510 143 N N 1.825 119.790 118.700 -1.226 0.000 2.663 143 N HA 0.009 4.730 4.740 -0.031 0.000 0.250 143 N C -0.792 174.102 175.510 -1.027 0.000 1.129 143 N CA 0.156 52.190 53.050 -1.695 0.000 0.995 143 N CB 0.145 37.496 38.487 -1.894 0.000 1.324 143 N HN 0.049 nan 8.380 nan 0.000 0.512 144 H N 0.788 119.538 119.070 -0.533 0.000 2.834 144 H HA 0.529 5.066 4.556 -0.032 0.000 0.369 144 H C -0.390 174.660 175.328 -0.464 0.000 1.174 144 H CA -0.800 54.960 56.048 -0.480 0.000 1.165 144 H CB 2.694 32.083 29.762 -0.622 0.000 1.820 144 H HN 0.495 nan 8.280 nan 0.000 0.558 145 L N -0.688 120.335 121.223 -0.333 0.000 2.381 145 L HA 0.611 4.932 4.340 -0.031 0.000 0.268 145 L C -1.593 175.027 176.870 -0.416 0.000 0.997 145 L CA -0.760 53.916 54.840 -0.273 0.000 0.818 145 L CB 1.594 43.571 42.059 -0.136 0.000 1.310 145 L HN 0.189 nan 8.230 nan 0.000 0.416 146 F N 3.710 123.746 119.950 0.143 0.000 2.427 146 F HA 0.668 5.179 4.527 -0.027 0.000 0.346 146 F C -0.064 175.827 175.800 0.152 0.000 1.120 146 F CA -0.402 57.697 58.000 0.167 0.000 1.033 146 F CB 1.609 40.727 39.000 0.197 0.000 1.126 146 F HN 0.307 nan 8.300 nan 0.000 0.462 147 I N 2.308 123.074 120.570 0.327 0.000 2.436 147 I HA 0.420 4.571 4.170 -0.031 0.000 0.289 147 I C -0.380 175.917 176.117 0.299 0.000 1.010 147 I CA -0.379 61.084 61.300 0.272 0.000 1.098 147 I CB 2.102 40.240 38.000 0.229 0.000 1.266 147 I HN 0.526 nan 8.210 nan 0.000 0.434 148 S N 4.294 120.122 115.700 0.213 0.000 2.570 148 S HA 0.921 5.372 4.470 -0.031 0.000 0.286 148 S C -1.174 173.475 174.600 0.081 0.000 1.099 148 S CA -0.446 57.838 58.200 0.140 0.000 0.913 148 S CB 1.802 64.999 63.200 -0.005 0.000 1.085 148 S HN 0.697 nan 8.310 nan 0.000 0.480 149 A N 2.772 125.584 122.820 -0.013 0.000 2.374 149 A HA 0.784 5.085 4.320 -0.031 0.000 0.305 149 A C -1.541 175.809 177.584 -0.390 0.000 1.053 149 A CA -0.488 51.429 52.037 -0.200 0.000 0.726 149 A CB 1.053 19.808 19.000 -0.408 0.000 1.229 149 A HN 0.672 nan 8.150 nan 0.000 0.431 150 L N 4.320 125.306 121.223 -0.395 0.000 2.599 150 L HA 0.381 4.703 4.340 -0.031 0.000 0.241 150 L C -1.654 174.819 176.870 -0.662 0.000 1.207 150 L CA -1.036 53.544 54.840 -0.433 0.000 0.987 150 L CB 1.629 43.679 42.059 -0.014 0.000 1.318 150 L HN 0.525 nan 8.230 nan 0.000 0.458 151 P HA -0.092 nan 4.420 nan 0.000 0.241 151 P C 0.892 177.765 177.300 -0.712 0.000 1.191 151 P CA 0.777 63.334 63.100 -0.905 0.000 0.771 151 P CB 0.076 31.195 31.700 -0.968 0.000 0.929 152 W N -0.285 120.878 121.300 -0.229 0.000 3.139 152 W HA 0.355 4.996 4.660 -0.033 0.000 0.260 152 W C 0.428 176.858 176.519 -0.148 0.000 1.312 152 W CA 0.028 57.259 57.345 -0.190 0.000 1.606 152 W CB 0.186 29.531 29.460 -0.191 0.000 1.118 152 W HN -0.232 nan 8.180 nan 0.000 0.675 153 V N 1.001 120.931 119.914 0.027 0.000 3.077 153 V HA 0.274 4.375 4.120 -0.031 0.000 0.299 153 V C -0.643 175.400 176.094 -0.085 0.000 1.276 153 V CA -0.975 61.336 62.300 0.017 0.000 0.993 153 V CB 2.154 34.049 31.823 0.120 0.000 1.076 153 V HN -0.060 nan 8.190 nan 0.000 0.434 154 N N 3.646 122.298 118.700 -0.080 0.000 2.524 154 N HA 0.545 5.267 4.740 -0.031 0.000 0.283 154 N C -1.372 174.136 175.510 -0.004 0.000 1.142 154 N CA -0.006 52.961 53.050 -0.139 0.000 0.984 154 N CB 1.375 39.809 38.487 -0.088 0.000 1.155 154 N HN 0.570 nan 8.380 nan 0.000 0.467 155 F N 0.108 120.075 119.950 0.028 0.000 2.626 155 F HA 0.485 4.995 4.527 -0.028 0.000 0.311 155 F C -0.067 175.769 175.800 0.059 0.000 1.088 155 F CA -1.148 56.887 58.000 0.059 0.000 0.949 155 F CB 0.925 39.988 39.000 0.105 0.000 1.322 155 F HN 0.274 nan 8.300 nan 0.000 0.461 156 D N 0.344 120.988 120.400 0.406 0.000 2.392 156 D HA 0.104 4.726 4.640 -0.031 0.000 0.206 156 D C 0.044 176.523 176.300 0.300 0.000 1.046 156 D CA 0.951 55.117 54.000 0.277 0.000 0.865 156 D CB 0.890 41.780 40.800 0.150 0.000 0.969 156 D HN 0.544 nan 8.370 nan 0.000 0.509 157 S N -0.372 115.493 115.700 0.274 0.000 2.550 157 S HA 0.622 5.073 4.470 -0.031 0.000 0.270 157 S C -1.425 173.030 174.600 -0.241 0.000 1.145 157 S CA -0.920 57.323 58.200 0.072 0.000 0.852 157 S CB 2.318 65.532 63.200 0.023 0.000 1.119 157 S HN 0.016 nan 8.310 nan 0.000 0.465 158 F N 2.248 121.924 119.950 -0.458 0.000 2.588 158 F HA 0.634 5.144 4.527 -0.029 0.000 0.314 158 F C -1.271 174.372 175.800 -0.261 0.000 1.134 158 F CA -0.333 57.315 58.000 -0.587 0.000 0.961 158 F CB 1.743 40.102 39.000 -1.067 0.000 1.239 158 F HN 0.919 nan 8.300 nan 0.000 0.448 159 N N 6.671 124.871 118.700 -0.834 0.000 2.287 159 N HA 0.420 5.141 4.740 -0.031 0.000 0.289 159 N C -2.057 173.090 175.510 -0.605 0.000 1.066 159 N CA -0.427 52.337 53.050 -0.476 0.000 0.841 159 N CB 2.146 40.477 38.487 -0.260 0.000 1.599 159 N HN 0.742 nan 8.380 nan 0.000 0.476 160 L N 2.654 123.679 121.223 -0.330 0.000 2.276 160 L HA 0.354 4.676 4.340 -0.031 0.000 0.286 160 L C -0.041 176.730 176.870 -0.165 0.000 1.061 160 L CA -0.477 54.231 54.840 -0.221 0.000 0.807 160 L CB 0.674 42.688 42.059 -0.075 0.000 1.177 160 L HN 0.487 nan 8.230 nan 0.000 0.429 161 N N 2.697 121.315 118.700 -0.136 0.000 2.589 161 N HA 0.314 5.035 4.740 -0.031 0.000 0.232 161 N C -1.104 174.386 175.510 -0.034 0.000 1.015 161 N CA -0.382 52.621 53.050 -0.079 0.000 0.931 161 N CB 1.372 39.813 38.487 -0.077 0.000 1.150 161 N HN 0.188 nan 8.380 nan 0.000 0.512 162 V N 1.786 121.701 119.914 0.002 0.000 2.394 162 V HA 0.338 4.439 4.120 -0.031 0.000 0.282 162 V C 1.190 177.364 176.094 0.133 0.000 1.031 162 V CA -0.500 61.830 62.300 0.050 0.000 0.881 162 V CB 1.274 33.123 31.823 0.043 0.000 0.982 162 V HN 0.738 nan 8.190 nan 0.000 0.451 163 A N 3.762 126.623 122.820 0.069 0.000 1.972 163 A HA 0.070 4.371 4.320 -0.031 0.000 0.219 163 A C 1.151 178.758 177.584 0.039 0.000 1.169 163 A CA 1.824 53.892 52.037 0.052 0.000 0.635 163 A CB -0.615 18.394 19.000 0.015 0.000 0.810 163 A HN 1.285 nan 8.150 nan 0.000 0.446 164 N N -0.945 117.780 118.700 0.041 0.000 2.572 164 N HA 0.481 5.203 4.740 -0.031 0.000 0.287 164 N C -0.490 175.040 175.510 0.034 0.000 1.136 164 N CA -0.060 52.959 53.050 -0.051 0.000 0.900 164 N CB 0.165 38.623 38.487 -0.048 0.000 1.484 164 N HN 0.642 nan 8.380 nan 0.000 0.526 165 F N -0.763 119.216 119.950 0.048 0.000 2.764 165 F HA 0.416 4.941 4.527 -0.004 0.000 0.310 165 F C 0.450 176.402 175.800 0.255 0.000 1.124 165 F CA -0.598 57.476 58.000 0.124 0.000 1.252 165 F CB -0.560 38.526 39.000 0.143 0.000 1.010 165 F HN 0.262 nan 8.300 nan 0.000 0.518 166 T N 2.426 116.969 114.554 -0.018 0.000 2.849 166 T HA -0.068 4.263 4.350 -0.031 0.000 0.289 166 T C 0.277 175.032 174.700 0.091 0.000 1.010 166 T CA 1.097 63.227 62.100 0.050 0.000 1.161 166 T CB -0.159 68.695 68.868 -0.023 0.000 0.989 166 T HN 0.433 nan 8.240 nan 0.000 0.523 167 D N 0.268 120.657 120.400 -0.018 0.000 2.983 167 D HA -0.197 4.424 4.640 -0.031 0.000 0.225 167 D C -0.340 175.560 176.300 -0.667 0.000 1.174 167 D CA 0.819 54.449 54.000 -0.615 0.000 0.831 167 D CB -1.566 38.959 40.800 -0.458 0.000 1.104 167 D HN 0.612 nan 8.370 nan 0.000 0.421 168 F N 0.810 120.705 119.950 -0.091 0.000 2.406 168 F HA 0.315 4.823 4.527 -0.031 0.000 0.358 168 F C 0.209 176.233 175.800 0.373 0.000 1.161 168 F CA -0.698 57.373 58.000 0.119 0.000 1.185 168 F CB -0.050 39.095 39.000 0.242 0.000 1.421 168 F HN -0.244 nan 8.300 nan 0.000 0.576 169 F N 3.677 123.379 119.950 -0.412 0.000 2.721 169 F HA 0.400 4.907 4.527 -0.032 0.000 0.301 169 F C 1.339 176.907 175.800 -0.387 0.000 1.096 169 F CA -0.431 57.390 58.000 -0.298 0.000 1.308 169 F CB -1.129 37.775 39.000 -0.160 0.000 1.086 169 F HN 0.410 nan 8.300 nan 0.000 0.587 170 A N 2.774 125.286 122.820 -0.512 0.000 2.401 170 A HA 0.456 4.757 4.320 -0.031 0.000 0.259 170 A C -2.168 175.337 177.584 -0.133 0.000 1.103 170 A CA -1.170 50.733 52.037 -0.223 0.000 0.789 170 A CB -0.461 18.517 19.000 -0.038 0.000 1.035 170 A HN -0.125 nan 8.150 nan 0.000 0.491 171 P HA 0.271 nan 4.420 nan 0.000 0.271 171 P C -0.767 176.645 177.300 0.186 0.000 1.218 171 P CA -0.022 63.077 63.100 -0.000 0.000 0.780 171 P CB 0.822 32.426 31.700 -0.160 0.000 0.901 172 V N 4.511 124.544 119.914 0.198 0.000 2.448 172 V HA 0.404 4.506 4.120 -0.031 0.000 0.295 172 V C 0.374 176.566 176.094 0.165 0.000 1.025 172 V CA -0.441 62.017 62.300 0.264 0.000 0.859 172 V CB 1.283 33.269 31.823 0.272 0.000 0.988 172 V HN 0.367 nan 8.190 nan 0.000 0.431 173 I N 3.695 124.371 120.570 0.176 0.000 2.436 173 I HA 0.519 4.670 4.170 -0.031 0.000 0.289 173 I C -0.056 176.145 176.117 0.139 0.000 1.010 173 I CA -0.010 61.384 61.300 0.156 0.000 1.098 173 I CB 2.278 40.376 38.000 0.163 0.000 1.266 173 I HN 0.549 nan 8.210 nan 0.000 0.434 174 T N 6.980 121.602 114.554 0.114 0.000 2.807 174 T HA 0.626 4.957 4.350 -0.031 0.000 0.279 174 T C -0.297 174.480 174.700 0.128 0.000 0.993 174 T CA -0.610 61.501 62.100 0.017 0.000 0.970 174 T CB 1.315 69.978 68.868 -0.341 0.000 0.950 174 T HN 0.357 nan 8.240 nan 0.000 0.441 175 M N 2.299 121.935 119.600 0.061 0.000 2.508 175 M HA 0.742 5.204 4.480 -0.031 0.000 0.327 175 M C 0.093 176.259 176.300 -0.223 0.000 1.160 175 M CA -0.835 54.462 55.300 -0.005 0.000 0.980 175 M CB 2.012 34.642 32.600 0.050 0.000 1.693 175 M HN 0.745 nan 8.290 nan 0.000 0.452 176 A N 1.918 124.422 122.820 -0.527 0.000 2.352 176 A HA 0.605 4.906 4.320 -0.031 0.000 0.299 176 A C -0.656 176.652 177.584 -0.460 0.000 1.160 176 A CA -0.734 50.847 52.037 -0.759 0.000 0.933 176 A CB 0.780 18.938 19.000 -1.403 0.000 1.387 176 A HN 0.802 nan 8.150 nan 0.000 0.487 177 K N 0.229 120.360 120.400 -0.447 0.000 2.401 177 K HA 0.260 4.561 4.320 -0.031 0.000 0.278 177 K C -0.874 175.493 176.600 -0.389 0.000 1.018 177 K CA -0.069 55.938 56.287 -0.467 0.000 0.981 177 K CB 0.113 32.381 32.500 -0.387 0.000 0.933 177 K HN 0.587 nan 8.250 nan 0.000 0.477 178 Y N 0.965 121.108 120.300 -0.261 0.000 2.295 178 Y HA 0.285 4.817 4.550 -0.031 0.000 0.331 178 Y C -0.188 175.612 175.900 -0.167 0.000 1.311 178 Y CA -0.851 57.123 58.100 -0.210 0.000 1.430 178 Y CB 0.406 38.734 38.460 -0.220 0.000 1.339 178 Y HN 0.666 nan 8.280 nan 0.000 0.552 179 Q N -1.122 118.768 119.800 0.151 0.000 2.472 179 Q HA 0.361 4.682 4.340 -0.031 0.000 0.281 179 Q C -1.782 174.251 176.000 0.055 0.000 0.997 179 Q CA -1.136 54.710 55.803 0.072 0.000 0.828 179 Q CB 1.685 30.420 28.738 -0.006 0.000 1.443 179 Q HN 0.628 nan 8.270 nan 0.000 0.390 180 Q N 0.668 120.489 119.800 0.036 0.000 2.295 180 Q HA 0.296 4.618 4.340 -0.031 0.000 0.259 180 Q C -1.365 174.638 176.000 0.005 0.000 0.976 180 Q CA 0.190 56.000 55.803 0.012 0.000 0.923 180 Q CB 1.258 30.000 28.738 0.007 0.000 1.185 180 Q HN 0.576 nan 8.270 nan 0.000 0.410 181 E N 2.546 122.746 120.200 0.000 0.000 2.518 181 E HA 0.534 4.865 4.350 -0.031 0.000 0.240 181 E C 0.626 177.224 176.600 -0.004 0.000 0.996 181 E CA -0.096 56.304 56.400 0.000 0.000 0.768 181 E CB 0.832 30.534 29.700 0.002 0.000 1.329 181 E HN 1.216 nan 8.360 nan 0.000 0.408 182 G N 2.218 111.016 108.800 -0.003 0.000 2.565 182 G HA2 -0.494 3.448 3.960 -0.031 0.000 0.295 182 G HA3 -0.494 3.448 3.960 -0.031 0.000 0.295 182 G C 0.990 175.886 174.900 -0.007 0.000 1.165 182 G CA 1.059 46.157 45.100 -0.004 0.000 0.977 182 G HN 0.837 nan 8.290 nan 0.000 0.546 183 D N 1.047 121.441 120.400 -0.009 0.000 2.350 183 D HA 0.451 5.072 4.640 -0.031 0.000 0.213 183 D C 1.351 177.640 176.300 -0.019 0.000 1.031 183 D CA 1.532 55.524 54.000 -0.013 0.000 0.861 183 D CB -0.101 40.692 40.800 -0.012 0.000 0.926 183 D HN 0.758 nan 8.370 nan 0.000 0.520 184 R N -1.137 119.352 120.500 -0.019 0.000 2.787 184 R HA 0.706 5.027 4.340 -0.031 0.000 0.271 184 R C -1.198 175.082 176.300 -0.033 0.000 0.993 184 R CA -0.900 55.184 56.100 -0.027 0.000 0.993 184 R CB 2.181 32.467 30.300 -0.023 0.000 1.155 184 R HN 0.204 nan 8.270 nan 0.000 0.486 185 L N 2.768 123.958 121.223 -0.056 0.000 2.265 185 L HA 0.401 4.723 4.340 -0.031 0.000 0.289 185 L C -1.312 175.522 176.870 -0.061 0.000 1.033 185 L CA -0.117 54.676 54.840 -0.078 0.000 0.814 185 L CB 0.867 42.825 42.059 -0.168 0.000 1.203 185 L HN 0.445 nan 8.230 nan 0.000 0.423 186 L N 5.563 126.777 121.223 -0.015 0.000 2.317 186 L HA 0.507 4.828 4.340 -0.031 0.000 0.281 186 L C -0.767 176.125 176.870 0.037 0.000 1.024 186 L CA -0.858 53.983 54.840 0.001 0.000 0.810 186 L CB 1.838 43.899 42.059 0.004 0.000 1.240 186 L HN 0.497 nan 8.230 nan 0.000 0.427 187 L N 5.670 126.916 121.223 0.038 0.000 2.280 187 L HA 0.575 4.896 4.340 -0.031 0.000 0.287 187 L C -2.474 174.402 176.870 0.009 0.000 1.023 187 L CA -1.551 53.326 54.840 0.062 0.000 0.819 187 L CB 1.414 43.556 42.059 0.138 0.000 1.212 187 L HN 0.250 nan 8.230 nan 0.000 0.420 188 P HA 0.297 nan 4.420 nan 0.000 0.276 188 P C -1.475 175.816 177.300 -0.014 0.000 1.235 188 P CA -0.059 63.009 63.100 -0.053 0.000 0.772 188 P CB 0.933 32.501 31.700 -0.220 0.000 0.871 189 L N 2.617 123.914 121.223 0.124 0.000 2.476 189 L HA 0.544 4.865 4.340 -0.031 0.000 0.269 189 L C -0.596 176.421 176.870 0.245 0.000 0.965 189 L CA -0.299 54.646 54.840 0.174 0.000 0.845 189 L CB 1.957 44.086 42.059 0.118 0.000 1.259 189 L HN 0.182 nan 8.230 nan 0.000 0.403 190 S N 3.454 119.334 115.700 0.300 0.000 2.489 190 S HA 0.840 5.291 4.470 -0.031 0.000 0.291 190 S C -0.941 173.781 174.600 0.204 0.000 1.151 190 S CA -0.455 57.902 58.200 0.261 0.000 1.082 190 S CB 1.238 64.614 63.200 0.294 0.000 1.019 190 S HN 0.453 nan 8.310 nan 0.000 0.492 191 V N 4.981 124.992 119.914 0.163 0.000 2.531 191 V HA 0.513 4.615 4.120 -0.031 0.000 0.301 191 V C -0.440 175.658 176.094 0.006 0.000 1.034 191 V CA -0.699 61.661 62.300 0.099 0.000 0.865 191 V CB 1.573 33.471 31.823 0.126 0.000 0.995 191 V HN 0.893 nan 8.190 nan 0.000 0.424 192 Q N 3.402 123.184 119.800 -0.030 0.000 2.321 192 Q HA 0.792 5.113 4.340 -0.031 0.000 0.270 192 Q C -1.151 174.745 176.000 -0.173 0.000 1.032 192 Q CA -0.462 55.272 55.803 -0.114 0.000 0.784 192 Q CB 2.215 30.951 28.738 -0.003 0.000 1.264 192 Q HN 0.812 nan 8.270 nan 0.000 0.448 193 V N -0.493 119.184 119.914 -0.395 0.000 3.167 193 V HA 0.566 4.667 4.120 -0.031 0.000 0.310 193 V C -1.093 174.834 176.094 -0.278 0.000 1.207 193 V CA -1.047 61.061 62.300 -0.319 0.000 1.059 193 V CB 1.814 33.356 31.823 -0.468 0.000 1.079 193 V HN 0.870 nan 8.190 nan 0.000 0.446 194 H N 0.903 119.890 119.070 -0.139 0.000 2.527 194 H HA 0.415 4.951 4.556 -0.033 0.000 0.321 194 H C 0.683 176.022 175.328 0.018 0.000 1.087 194 H CA 0.165 56.234 56.048 0.036 0.000 1.337 194 H CB 1.154 31.099 29.762 0.306 0.000 1.440 194 H HN 0.910 nan 8.280 nan 0.000 0.490 195 H N 4.048 123.220 119.070 0.170 0.000 2.518 195 H HA -0.062 4.474 4.556 -0.033 0.000 0.289 195 H C 1.592 177.053 175.328 0.222 0.000 1.051 195 H CA 1.287 57.412 56.048 0.129 0.000 1.280 195 H CB 0.003 29.668 29.762 -0.162 0.000 1.380 195 H HN 0.761 nan 8.280 nan 0.000 0.566 196 A N 0.164 123.345 122.820 0.602 0.000 1.933 196 A HA -0.120 4.181 4.320 -0.031 0.000 0.218 196 A C 2.506 180.218 177.584 0.214 0.000 1.175 196 A CA 2.202 54.414 52.037 0.292 0.000 0.628 196 A CB -0.562 18.380 19.000 -0.097 0.000 0.814 196 A HN 0.334 nan 8.150 nan 0.000 0.444 197 V N -5.742 114.149 119.914 -0.038 0.000 3.661 197 V HA 0.292 4.393 4.120 -0.031 0.000 0.271 197 V C 0.502 176.535 176.094 -0.100 0.000 1.315 197 V CA -0.258 61.982 62.300 -0.100 0.000 1.072 197 V CB -0.866 30.695 31.823 -0.437 0.000 0.830 197 V HN 0.386 nan 8.190 nan 0.000 0.443 198 C N 1.549 120.840 119.300 -0.014 0.000 2.535 198 C HA 0.724 5.165 4.460 -0.031 0.000 0.319 198 C C -0.614 174.508 174.990 0.220 0.000 1.171 198 C CA -0.648 58.380 59.018 0.016 0.000 1.394 198 C CB 1.323 29.024 27.740 -0.065 0.000 1.990 198 C HN 0.508 nan 8.230 nan 0.000 0.466 199 D N 0.985 121.670 120.400 0.475 0.000 2.487 199 D HA 0.369 4.990 4.640 -0.031 0.000 0.262 199 D C 1.144 177.607 176.300 0.273 0.000 1.130 199 D CA -0.248 53.945 54.000 0.322 0.000 1.038 199 D CB 1.030 42.045 40.800 0.358 0.000 1.142 199 D HN 0.685 nan 8.370 nan 0.000 0.575 200 G N -0.111 108.695 108.800 0.010 0.000 2.422 200 G HA2 -0.272 3.669 3.960 -0.031 0.000 0.218 200 G HA3 -0.272 3.669 3.960 -0.031 0.000 0.218 200 G C 1.329 176.253 174.900 0.039 0.000 1.146 200 G CA 0.284 45.364 45.100 -0.035 0.000 0.769 200 G HN 0.409 nan 8.290 nan 0.000 0.547 201 F N 1.894 121.762 119.950 -0.136 0.000 2.091 201 F HA -0.170 4.338 4.527 -0.032 0.000 0.299 201 F C 2.638 178.272 175.800 -0.276 0.000 1.103 201 F CA 2.149 60.008 58.000 -0.236 0.000 1.228 201 F CB -0.470 38.309 39.000 -0.367 0.000 0.984 201 F HN 0.329 nan 8.300 nan 0.000 0.477 202 H N -1.109 117.921 119.070 -0.067 0.000 2.387 202 H HA -0.112 4.426 4.556 -0.031 0.000 0.299 202 H C 2.324 177.516 175.328 -0.227 0.000 1.090 202 H CA 1.767 57.695 56.048 -0.199 0.000 1.332 202 H CB -0.768 28.968 29.762 -0.045 0.000 1.386 202 H HN 0.224 nan 8.280 nan 0.000 0.516 203 V N 0.621 120.547 119.914 0.021 0.000 2.379 203 V HA -0.181 3.920 4.120 -0.031 0.000 0.245 203 V C 2.559 178.661 176.094 0.014 0.000 1.044 203 V CA 1.457 63.798 62.300 0.068 0.000 1.036 203 V CB -0.860 31.074 31.823 0.186 0.000 0.664 203 V HN 0.592 nan 8.190 nan 0.000 0.453 204 A N 0.231 122.991 122.820 -0.100 0.000 1.902 204 A HA -0.260 4.042 4.320 -0.031 0.000 0.217 204 A C 2.372 179.805 177.584 -0.251 0.000 1.181 204 A CA 2.085 54.035 52.037 -0.145 0.000 0.623 204 A CB -0.565 18.349 19.000 -0.143 0.000 0.818 204 A HN 0.494 nan 8.150 nan 0.000 0.443 205 R N -1.513 118.707 120.500 -0.465 0.000 2.083 205 R HA -0.183 4.138 4.340 -0.031 0.000 0.237 205 R C 1.956 178.039 176.300 -0.362 0.000 1.137 205 R CA 2.021 57.796 56.100 -0.542 0.000 0.951 205 R CB -0.505 29.254 30.300 -0.902 0.000 0.851 205 R HN 0.511 nan 8.270 nan 0.000 0.434 206 F N 1.093 120.772 119.950 -0.451 0.000 2.075 206 F HA -0.140 4.370 4.527 -0.030 0.000 0.297 206 F C 1.851 177.612 175.800 -0.065 0.000 1.113 206 F CA 1.559 59.439 58.000 -0.200 0.000 1.218 206 F CB -0.415 38.495 39.000 -0.150 0.000 0.984 206 F HN -0.015 nan 8.300 nan 0.000 0.472 207 I N 0.676 121.036 120.570 -0.350 0.000 2.163 207 I HA -0.370 3.781 4.170 -0.031 0.000 0.243 207 I C 2.118 178.062 176.117 -0.287 0.000 1.085 207 I CA 1.505 62.573 61.300 -0.386 0.000 1.347 207 I CB -0.683 37.247 38.000 -0.116 0.000 1.044 207 I HN 0.228 nan 8.210 nan 0.000 0.408 208 N N 0.658 119.243 118.700 -0.192 0.000 2.166 208 N HA -0.212 4.510 4.740 -0.031 0.000 0.186 208 N C 1.933 177.372 175.510 -0.119 0.000 1.019 208 N CA 1.138 54.109 53.050 -0.132 0.000 0.856 208 N CB -0.435 37.989 38.487 -0.105 0.000 0.993 208 N HN 0.249 nan 8.380 nan 0.000 0.426 209 R N 1.251 121.690 120.500 -0.103 0.000 2.075 209 R HA -0.004 4.318 4.340 -0.031 0.000 0.232 209 R C 2.072 178.286 176.300 -0.143 0.000 1.126 209 R CA 0.772 56.852 56.100 -0.033 0.000 0.963 209 R CB -0.919 29.489 30.300 0.180 0.000 0.858 209 R HN 0.182 nan 8.270 nan 0.000 0.435 210 L N 0.688 121.727 121.223 -0.308 0.000 2.042 210 L HA -0.153 4.169 4.340 -0.031 0.000 0.210 210 L C 2.260 179.008 176.870 -0.204 0.000 1.076 210 L CA 2.189 56.830 54.840 -0.332 0.000 0.749 210 L CB -0.829 40.878 42.059 -0.586 0.000 0.893 210 L HN 0.344 nan 8.230 nan 0.000 0.432 211 Q N 0.052 119.746 119.800 -0.177 0.000 2.135 211 Q HA -0.241 4.080 4.340 -0.031 0.000 0.204 211 Q C 2.021 177.970 176.000 -0.086 0.000 0.981 211 Q CA 2.257 57.992 55.803 -0.114 0.000 0.856 211 Q CB -0.203 28.478 28.738 -0.096 0.000 0.902 211 Q HN 0.695 nan 8.270 nan 0.000 0.425 212 E N -0.281 119.870 120.200 -0.082 0.000 2.072 212 E HA -0.137 4.194 4.350 -0.031 0.000 0.191 212 E C 2.070 178.633 176.600 -0.062 0.000 0.985 212 E CA 1.208 57.573 56.400 -0.058 0.000 0.801 212 E CB -0.184 29.489 29.700 -0.045 0.000 0.750 212 E HN 0.364 nan 8.360 nan 0.000 0.452 213 L N 0.511 121.684 121.223 -0.083 0.000 2.083 213 L HA -0.222 4.099 4.340 -0.031 0.000 0.209 213 L C 2.540 179.367 176.870 -0.072 0.000 1.083 213 L CA 0.760 55.549 54.840 -0.085 0.000 0.752 213 L CB -0.455 41.530 42.059 -0.123 0.000 0.899 213 L HN 0.323 nan 8.230 nan 0.000 0.433 214 C N -0.160 119.092 119.300 -0.080 0.000 2.435 214 C HA -0.082 4.359 4.460 -0.031 0.000 0.279 214 C C 2.197 177.162 174.990 -0.042 0.000 1.321 214 C CA 0.450 59.431 59.018 -0.062 0.000 1.752 214 C CB -1.109 26.593 27.740 -0.063 0.000 1.959 214 C HN 0.540 nan 8.230 nan 0.000 0.500 215 N N 0.896 119.571 118.700 -0.042 0.000 2.449 215 N HA 0.071 4.792 4.740 -0.031 0.000 0.191 215 N C 0.156 175.652 175.510 -0.024 0.000 1.161 215 N CA 0.350 53.381 53.050 -0.031 0.000 0.863 215 N CB 0.081 38.549 38.487 -0.032 0.000 0.980 215 N HN 0.405 nan 8.380 nan 0.000 0.458 216 S N -0.688 114.998 115.700 -0.023 0.000 2.689 216 S HA 0.300 4.751 4.470 -0.031 0.000 0.306 216 S C 0.021 174.618 174.600 -0.005 0.000 1.104 216 S CA -0.693 57.499 58.200 -0.015 0.000 0.973 216 S CB 2.148 65.336 63.200 -0.020 0.000 1.121 216 S HN -0.168 nan 8.310 nan 0.000 0.523 217 K N 1.393 121.794 120.400 0.002 0.000 2.436 217 K HA 0.174 4.476 4.320 -0.031 0.000 0.275 217 K C 1.321 177.930 176.600 0.015 0.000 0.999 217 K CA -0.020 56.274 56.287 0.012 0.000 0.980 217 K CB -0.130 32.379 32.500 0.014 0.000 0.919 217 K HN 0.545 nan 8.250 nan 0.000 0.484 218 L N 1.083 122.320 121.223 0.023 0.000 2.156 218 L HA -0.040 4.282 4.340 -0.031 0.000 0.208 218 L C 1.174 178.044 176.870 -0.000 0.000 1.095 218 L CA 1.433 56.274 54.840 0.003 0.000 0.770 218 L CB -0.157 41.904 42.059 0.002 0.000 0.914 218 L HN 0.753 nan 8.230 nan 0.000 0.439 219 K N 0.000 120.416 120.400 0.027 0.000 2.780 219 K HA 0.000 4.301 4.320 -0.031 0.000 0.191 219 K CA 0.000 56.302 56.287 0.025 0.000 0.838 219 K CB 0.000 32.520 32.500 0.033 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543