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 2pag_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEEVIEQLRE ANEPVPVPLE LPDEDQLVEI EEQLFINIPF VFKEFLLTVS DATA SEQUENCE DVVYGSLEPV TVTDPQSHTY LPEVCATAWD LGVPRELIPI CQDGEDYYCV DATA SEQUENCE EEDGTVLLWS AXXXLVTEES WESVWHWARD VWLES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.637 176.870 -0.389 0.000 1.165 1 L CA 0.000 54.594 54.840 -0.410 0.000 0.813 1 L CB 0.000 41.842 42.059 -0.363 0.000 0.961 2 E N 0.354 120.410 120.200 -0.238 0.000 2.118 2 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 2 E C 1.371 177.861 176.600 -0.182 0.000 0.992 2 E CA 1.691 57.978 56.400 -0.188 0.000 0.804 2 E CB 0.147 29.776 29.700 -0.119 0.000 0.741 2 E HN 0.543 nan 8.360 nan 0.000 0.458 3 E N 0.100 120.200 120.200 -0.167 0.000 2.023 3 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 3 E C 2.299 178.802 176.600 -0.163 0.000 1.003 3 E CA 1.377 57.692 56.400 -0.142 0.000 0.809 3 E CB -0.335 29.294 29.700 -0.118 0.000 0.755 3 E HN 0.218 nan 8.360 nan 0.000 0.449 4 V N 1.777 121.571 119.914 -0.200 0.000 2.343 4 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 4 V C 2.482 178.469 176.094 -0.180 0.000 1.051 4 V CA 1.418 63.614 62.300 -0.174 0.000 1.036 4 V CB -0.501 31.234 31.823 -0.146 0.000 0.654 4 V HN 0.200 nan 8.190 nan 0.000 0.451 5 I N 0.130 120.532 120.570 -0.279 0.000 2.179 5 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 5 I C 2.658 178.693 176.117 -0.138 0.000 1.088 5 I CA 2.121 63.304 61.300 -0.196 0.000 1.357 5 I CB -0.403 37.455 38.000 -0.237 0.000 1.051 5 I HN 0.441 nan 8.210 nan 0.000 0.409 6 E N 0.926 121.041 120.200 -0.143 0.000 2.085 6 E HA -0.326 4.023 4.350 -0.001 0.000 0.194 6 E C 2.223 178.742 176.600 -0.136 0.000 0.994 6 E CA 1.528 57.856 56.400 -0.119 0.000 0.801 6 E CB -0.110 29.526 29.700 -0.106 0.000 0.743 6 E HN 0.471 nan 8.360 nan 0.000 0.453 7 Q N 0.214 119.919 119.800 -0.158 0.000 2.061 7 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 7 Q C 2.421 178.257 176.000 -0.272 0.000 0.984 7 Q CA 1.593 57.278 55.803 -0.197 0.000 0.846 7 Q CB -0.045 28.573 28.738 -0.200 0.000 0.902 7 Q HN 0.397 nan 8.270 nan 0.000 0.421 8 L N 0.051 121.108 121.223 -0.277 0.000 2.027 8 L HA -0.195 4.144 4.340 -0.001 0.000 0.206 8 L C 2.689 179.401 176.870 -0.265 0.000 1.074 8 L CA 0.889 55.504 54.840 -0.375 0.000 0.745 8 L CB -0.369 41.497 42.059 -0.321 0.000 0.898 8 L HN 0.178 nan 8.230 nan 0.000 0.433 9 R N 0.405 120.807 120.500 -0.163 0.000 2.091 9 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 9 R C 1.923 178.164 176.300 -0.097 0.000 1.136 9 R CA 1.381 57.418 56.100 -0.105 0.000 0.959 9 R CB -0.727 29.528 30.300 -0.076 0.000 0.856 9 R HN 0.521 nan 8.270 nan 0.000 0.437 10 E N 0.172 120.305 120.200 -0.112 0.000 2.358 10 E HA 0.008 4.358 4.350 -0.001 0.000 0.195 10 E C 1.403 177.949 176.600 -0.090 0.000 1.010 10 E CA 0.698 57.045 56.400 -0.088 0.000 0.856 10 E CB 0.142 29.791 29.700 -0.086 0.000 0.795 10 E HN 0.298 nan 8.360 nan 0.000 0.504 11 A N 1.365 124.097 122.820 -0.147 0.000 2.275 11 A HA 0.004 4.324 4.320 -0.001 0.000 0.212 11 A C 0.803 178.386 177.584 -0.002 0.000 1.201 11 A CA -0.302 51.662 52.037 -0.122 0.000 0.843 11 A CB -0.298 18.468 19.000 -0.389 0.000 0.873 11 A HN 0.114 nan 8.150 nan 0.000 0.492 12 N N 1.772 120.450 118.700 -0.036 0.000 2.294 12 N HA -0.022 4.718 4.740 -0.001 0.000 0.263 12 N C -0.472 175.072 175.510 0.057 0.000 1.281 12 N CA 0.600 53.663 53.050 0.021 0.000 0.846 12 N CB 0.207 38.695 38.487 0.002 0.000 1.061 12 N HN 0.470 nan 8.380 nan 0.000 0.478 13 E N 4.096 124.347 120.200 0.086 0.000 2.197 13 E HA 0.272 4.621 4.350 -0.001 0.000 0.281 13 E C -2.082 174.548 176.600 0.050 0.000 0.995 13 E CA -1.875 54.563 56.400 0.064 0.000 0.808 13 E CB 0.772 30.507 29.700 0.057 0.000 1.093 13 E HN 0.570 nan 8.360 nan 0.000 0.394 14 P HA -0.003 nan 4.420 nan 0.000 0.268 14 P C -0.569 176.751 177.300 0.033 0.000 1.205 14 P CA -0.084 63.034 63.100 0.030 0.000 0.771 14 P CB 0.803 32.516 31.700 0.021 0.000 0.858 15 V N -0.182 119.753 119.914 0.035 0.000 3.130 15 V HA 0.437 4.557 4.120 -0.001 0.000 0.310 15 V C -1.815 174.297 176.094 0.029 0.000 1.158 15 V CA -1.945 60.377 62.300 0.036 0.000 1.029 15 V CB 0.655 32.507 31.823 0.049 0.000 1.057 15 V HN 0.208 nan 8.190 nan 0.000 0.436 16 P HA -0.014 nan 4.420 nan 0.000 0.214 16 P C 0.199 177.511 177.300 0.021 0.000 1.163 16 P CA 1.134 64.246 63.100 0.021 0.000 0.889 16 P CB 0.052 31.764 31.700 0.020 0.000 0.790 17 V N 0.968 120.897 119.914 0.025 0.000 2.304 17 V HA 0.272 4.392 4.120 -0.001 0.000 0.278 17 V C -2.282 173.829 176.094 0.027 0.000 1.018 17 V CA -1.797 60.516 62.300 0.022 0.000 0.814 17 V CB 0.834 32.669 31.823 0.020 0.000 1.021 17 V HN -0.001 nan 8.190 nan 0.000 0.440 18 P HA 0.144 nan 4.420 nan 0.000 0.266 18 P C -0.189 177.129 177.300 0.030 0.000 1.195 18 P CA 0.012 63.130 63.100 0.029 0.000 0.768 18 P CB 0.532 32.246 31.700 0.023 0.000 0.838 19 L N 2.077 123.323 121.223 0.039 0.000 2.436 19 L HA 0.219 4.558 4.340 -0.001 0.000 0.265 19 L C 1.000 177.887 176.870 0.029 0.000 1.168 19 L CA -0.138 54.724 54.840 0.037 0.000 0.815 19 L CB 0.190 42.281 42.059 0.053 0.000 1.109 19 L HN 0.368 nan 8.230 nan 0.000 0.462 20 E N 1.475 121.689 120.200 0.023 0.000 2.214 20 E HA 0.390 4.740 4.350 -0.001 0.000 0.274 20 E C -1.099 175.512 176.600 0.018 0.000 0.977 20 E CA -0.943 55.468 56.400 0.018 0.000 0.827 20 E CB 2.375 32.083 29.700 0.013 0.000 1.130 20 E HN 0.199 nan 8.360 nan 0.000 0.394 21 L N 4.467 125.698 121.223 0.012 0.000 2.289 21 L HA 0.359 4.698 4.340 -0.001 0.000 0.285 21 L C -2.257 174.616 176.870 0.005 0.000 1.049 21 L CA -1.751 53.093 54.840 0.007 0.000 0.804 21 L CB 0.679 42.740 42.059 0.004 0.000 1.195 21 L HN 0.379 nan 8.230 nan 0.000 0.428 22 P HA 0.290 nan 4.420 nan 0.000 0.276 22 P C -1.608 175.689 177.300 -0.004 0.000 1.252 22 P CA -0.427 62.673 63.100 0.000 0.000 0.802 22 P CB 1.116 32.813 31.700 -0.006 0.000 1.035 23 D N -1.519 118.879 120.400 -0.003 0.000 2.442 23 D HA 0.166 4.805 4.640 -0.001 0.000 0.254 23 D C 0.981 177.274 176.300 -0.011 0.000 1.069 23 D CA -0.738 53.260 54.000 -0.003 0.000 1.017 23 D CB 0.536 41.337 40.800 0.001 0.000 1.172 23 D HN 0.300 nan 8.370 nan 0.000 0.561 24 E N -0.487 119.708 120.200 -0.008 0.000 2.118 24 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 24 E C 0.961 177.553 176.600 -0.014 0.000 0.992 24 E CA 1.260 57.651 56.400 -0.014 0.000 0.804 24 E CB -0.058 29.640 29.700 -0.002 0.000 0.741 24 E HN 0.460 nan 8.360 nan 0.000 0.458 25 D N 0.669 121.065 120.400 -0.006 0.000 2.144 25 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 25 D C 1.955 178.251 176.300 -0.007 0.000 0.984 25 D CA 1.025 55.022 54.000 -0.004 0.000 0.834 25 D CB -0.117 40.684 40.800 0.002 0.000 0.955 25 D HN 0.279 nan 8.370 nan 0.000 0.465 26 Q N -0.149 119.648 119.800 -0.006 0.000 2.124 26 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 26 Q C 2.253 178.241 176.000 -0.020 0.000 0.977 26 Q CA 0.675 56.477 55.803 -0.002 0.000 0.850 26 Q CB 0.029 28.770 28.738 0.006 0.000 0.901 26 Q HN 0.174 nan 8.270 nan 0.000 0.429 27 L N -0.568 120.631 121.223 -0.040 0.000 2.093 27 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 27 L C 2.190 179.018 176.870 -0.069 0.000 1.085 27 L CA 1.137 55.932 54.840 -0.074 0.000 0.755 27 L CB -0.619 41.384 42.059 -0.093 0.000 0.904 27 L HN 0.048 nan 8.230 nan 0.000 0.435 28 V N -0.563 119.323 119.914 -0.046 0.000 2.343 28 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 28 V C 2.426 178.501 176.094 -0.032 0.000 1.051 28 V CA 1.678 63.954 62.300 -0.040 0.000 1.036 28 V CB -0.506 31.302 31.823 -0.024 0.000 0.654 28 V HN 0.495 nan 8.190 nan 0.000 0.451 29 E N -0.198 119.992 120.200 -0.018 0.000 2.085 29 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 29 E C 2.251 178.845 176.600 -0.009 0.000 0.994 29 E CA 1.450 57.849 56.400 -0.001 0.000 0.801 29 E CB -0.156 29.553 29.700 0.015 0.000 0.743 29 E HN 0.433 nan 8.360 nan 0.000 0.453 30 I N 1.547 122.095 120.570 -0.037 0.000 2.226 30 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 30 I C 2.183 178.258 176.117 -0.069 0.000 1.100 30 I CA 1.427 62.682 61.300 -0.075 0.000 1.374 30 I CB -1.098 36.821 38.000 -0.136 0.000 1.057 30 I HN 0.161 nan 8.210 nan 0.000 0.413 31 E N 0.770 120.924 120.200 -0.076 0.000 2.058 31 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 31 E C 2.045 178.620 176.600 -0.041 0.000 0.997 31 E CA 1.414 57.770 56.400 -0.074 0.000 0.801 31 E CB -0.127 29.517 29.700 -0.092 0.000 0.746 31 E HN 0.576 nan 8.360 nan 0.000 0.450 32 E N 0.804 120.990 120.200 -0.023 0.000 2.110 32 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 32 E C 2.189 178.849 176.600 0.101 0.000 0.988 32 E CA 0.841 57.256 56.400 0.026 0.000 0.804 32 E CB -0.091 29.627 29.700 0.029 0.000 0.745 32 E HN 0.303 nan 8.360 nan 0.000 0.458 33 Q N 0.199 120.037 119.800 0.064 0.000 2.124 33 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 33 Q C 1.933 177.996 176.000 0.106 0.000 0.977 33 Q CA 0.957 56.805 55.803 0.075 0.000 0.850 33 Q CB 0.056 28.816 28.738 0.038 0.000 0.901 33 Q HN 0.303 nan 8.270 nan 0.000 0.429 34 L N -1.118 120.168 121.223 0.105 0.000 2.607 34 L HA 0.140 4.479 4.340 -0.001 0.000 0.228 34 L C -0.091 176.915 176.870 0.227 0.000 1.123 34 L CA -0.433 54.509 54.840 0.170 0.000 0.890 34 L CB 0.297 42.454 42.059 0.164 0.000 1.103 34 L HN 0.145 nan 8.230 nan 0.000 0.468 35 F N 1.024 120.977 119.950 0.005 0.000 2.969 35 F HA -0.270 4.257 4.527 -0.001 0.000 0.273 35 F C -0.214 175.572 175.800 -0.023 0.000 0.986 35 F CA 0.157 58.147 58.000 -0.016 0.000 0.926 35 F CB -0.547 38.435 39.000 -0.030 0.000 0.887 35 F HN 0.079 nan 8.300 nan 0.000 0.816 36 I N 0.556 121.080 120.570 -0.077 0.000 3.095 36 I HA 0.435 4.605 4.170 -0.001 0.000 0.310 36 I C -0.858 175.195 176.117 -0.107 0.000 1.196 36 I CA -0.927 60.329 61.300 -0.074 0.000 0.985 36 I CB 1.719 39.739 38.000 0.033 0.000 1.250 36 I HN 0.093 nan 8.210 nan 0.000 0.446 37 N N 5.223 123.873 118.700 -0.083 0.000 2.424 37 N HA 0.431 5.171 4.740 -0.001 0.000 0.271 37 N C -1.171 174.313 175.510 -0.043 0.000 0.985 37 N CA -0.355 52.653 53.050 -0.072 0.000 0.921 37 N CB 1.077 39.529 38.487 -0.058 0.000 1.149 37 N HN 0.511 nan 8.380 nan 0.000 0.492 38 I N 4.577 125.101 120.570 -0.078 0.000 2.471 38 I HA 0.173 4.342 4.170 -0.001 0.000 0.286 38 I C -1.810 174.295 176.117 -0.020 0.000 1.079 38 I CA -1.660 59.573 61.300 -0.112 0.000 1.398 38 I CB 0.837 38.663 38.000 -0.289 0.000 1.403 38 I HN 0.289 nan 8.210 nan 0.000 0.530 39 P HA -0.103 nan 4.420 nan 0.000 0.265 39 P C 0.483 177.875 177.300 0.154 0.000 1.187 39 P CA 0.128 63.315 63.100 0.146 0.000 0.766 39 P CB 0.435 32.246 31.700 0.185 0.000 0.820 40 F N 3.903 123.904 119.950 0.085 0.000 2.043 40 F HA -0.289 4.238 4.527 -0.001 0.000 0.297 40 F C 1.908 177.798 175.800 0.149 0.000 1.118 40 F CA 1.951 60.010 58.000 0.098 0.000 1.202 40 F CB -0.680 38.376 39.000 0.094 0.000 0.965 40 F HN 0.038 nan 8.300 nan 0.000 0.482 41 V N 0.105 120.204 119.914 0.309 0.000 2.407 41 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 41 V C 2.225 178.368 176.094 0.083 0.000 1.055 41 V CA 1.766 64.212 62.300 0.243 0.000 1.049 41 V CB -1.031 30.982 31.823 0.316 0.000 0.662 41 V HN 0.461 nan 8.190 nan 0.000 0.455 42 F N 1.554 121.433 119.950 -0.119 0.000 2.134 42 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 42 F C 2.352 178.092 175.800 -0.100 0.000 1.097 42 F CA 2.039 59.931 58.000 -0.181 0.000 1.264 42 F CB -0.615 38.282 39.000 -0.172 0.000 1.001 42 F HN 0.125 nan 8.300 nan 0.000 0.479 43 K N 0.415 120.788 120.400 -0.046 0.000 2.097 43 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 43 K C 2.181 178.708 176.600 -0.123 0.000 1.049 43 K CA 1.680 57.856 56.287 -0.184 0.000 0.933 43 K CB -0.324 32.021 32.500 -0.257 0.000 0.717 43 K HN 0.385 nan 8.250 nan 0.000 0.442 44 E N -0.341 119.763 120.200 -0.159 0.000 2.077 44 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 44 E C 1.810 178.556 176.600 0.244 0.000 0.989 44 E CA 1.198 57.601 56.400 0.005 0.000 0.800 44 E CB -0.209 29.555 29.700 0.105 0.000 0.746 44 E HN 0.393 nan 8.360 nan 0.000 0.452 45 F N 1.227 121.176 119.950 -0.002 0.000 2.069 45 F HA -0.189 4.338 4.527 0.000 0.000 0.298 45 F C 1.897 177.730 175.800 0.055 0.000 1.113 45 F CA 1.492 59.413 58.000 -0.133 0.000 1.214 45 F CB -0.194 38.547 39.000 -0.431 0.000 0.978 45 F HN -0.006 nan 8.300 nan 0.000 0.474 46 L N 0.051 121.405 121.223 0.219 0.000 2.083 46 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 46 L C 2.307 179.160 176.870 -0.028 0.000 1.083 46 L CA 1.162 56.033 54.840 0.053 0.000 0.752 46 L CB -0.716 41.344 42.059 0.002 0.000 0.899 46 L HN 0.261 nan 8.230 nan 0.000 0.433 47 L N -0.869 120.351 121.223 -0.005 0.000 2.478 47 L HA -0.064 4.276 4.340 -0.001 0.000 0.223 47 L C 2.273 179.154 176.870 0.019 0.000 1.140 47 L CA 1.185 56.023 54.840 -0.003 0.000 0.842 47 L CB -0.438 41.616 42.059 -0.009 0.000 0.953 47 L HN 0.439 nan 8.230 nan 0.000 0.452 48 T N -4.896 109.683 114.554 0.041 0.000 2.964 48 T HA 0.082 4.431 4.350 -0.001 0.000 0.249 48 T C 1.024 175.738 174.700 0.023 0.000 1.000 48 T CA 0.677 62.817 62.100 0.067 0.000 0.992 48 T CB 0.489 69.464 68.868 0.178 0.000 1.087 48 T HN 0.072 nan 8.240 nan 0.000 0.489 49 V N -0.223 119.643 119.914 -0.081 0.000 3.372 49 V HA 0.457 4.577 4.120 -0.001 0.000 0.304 49 V C 1.715 177.721 176.094 -0.147 0.000 1.530 49 V CA 0.287 62.521 62.300 -0.110 0.000 1.080 49 V CB -0.145 31.645 31.823 -0.054 0.000 0.929 49 V HN 0.431 nan 8.190 nan 0.000 0.455 50 S N 1.129 116.714 115.700 -0.191 0.000 2.603 50 S HA -0.102 4.368 4.470 -0.001 0.000 0.229 50 S C 1.214 175.837 174.600 0.038 0.000 0.972 50 S CA 0.965 59.120 58.200 -0.075 0.000 0.935 50 S CB -0.601 62.573 63.200 -0.043 0.000 0.769 50 S HN 0.843 nan 8.310 nan 0.000 0.536 51 D N 0.641 121.065 120.400 0.041 0.000 2.369 51 D HA 0.114 4.754 4.640 -0.001 0.000 0.211 51 D C 0.155 176.513 176.300 0.096 0.000 1.077 51 D CA -0.268 53.767 54.000 0.059 0.000 0.842 51 D CB -0.166 40.653 40.800 0.032 0.000 0.947 51 D HN 0.293 nan 8.370 nan 0.000 0.509 52 V N 1.065 121.071 119.914 0.153 0.000 2.546 52 V HA 0.244 4.363 4.120 -0.001 0.000 0.284 52 V C 0.235 176.526 176.094 0.329 0.000 1.050 52 V CA -0.692 61.716 62.300 0.179 0.000 0.981 52 V CB 1.953 33.820 31.823 0.075 0.000 0.990 52 V HN -0.037 nan 8.190 nan 0.000 0.474 53 V N 5.746 125.805 119.914 0.241 0.000 2.409 53 V HA 0.563 4.682 4.120 -0.001 0.000 0.291 53 V C -0.936 175.331 176.094 0.287 0.000 1.020 53 V CA -0.587 61.884 62.300 0.285 0.000 0.848 53 V CB 1.196 33.120 31.823 0.169 0.000 0.990 53 V HN 0.800 nan 8.190 nan 0.000 0.430 54 Y N 3.369 123.810 120.300 0.234 0.000 2.521 54 Y HA 0.597 5.146 4.550 -0.001 0.000 0.328 54 Y C 0.406 176.431 175.900 0.208 0.000 1.151 54 Y CA 0.457 58.597 58.100 0.067 0.000 1.054 54 Y CB 1.742 40.024 38.460 -0.297 0.000 1.338 54 Y HN 1.060 nan 8.280 nan 0.000 0.453 55 G N 2.387 110.589 108.800 -0.997 0.000 2.564 55 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.273 55 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.273 55 G C 0.541 175.371 174.900 -0.116 0.000 1.242 55 G CA 0.488 45.234 45.100 -0.589 0.000 0.951 55 G HN 1.756 nan 8.290 nan 0.000 0.564 56 S N -0.607 115.093 115.700 0.001 0.000 2.568 56 S HA 0.630 5.099 4.470 -0.001 0.000 0.232 56 S C 0.490 175.148 174.600 0.097 0.000 0.975 56 S CA 0.208 58.434 58.200 0.044 0.000 0.949 56 S CB 0.024 63.241 63.200 0.028 0.000 0.829 56 S HN 0.714 nan 8.310 nan 0.000 0.479 57 L N 1.289 122.607 121.223 0.159 0.000 2.381 57 L HA 0.579 4.918 4.340 -0.001 0.000 0.268 57 L C -0.627 176.277 176.870 0.057 0.000 0.997 57 L CA -0.506 54.390 54.840 0.092 0.000 0.818 57 L CB 2.281 44.356 42.059 0.026 0.000 1.310 57 L HN 0.154 nan 8.230 nan 0.000 0.416 58 E N 3.526 123.731 120.200 0.008 0.000 2.255 58 E HA 0.316 4.666 4.350 -0.001 0.000 0.245 58 E C -2.410 174.118 176.600 -0.120 0.000 0.909 58 E CA -1.752 54.641 56.400 -0.012 0.000 0.747 58 E CB 1.498 31.242 29.700 0.074 0.000 1.215 58 E HN 0.287 nan 8.360 nan 0.000 0.424 59 P HA -0.056 nan 4.420 nan 0.000 0.271 59 P C -0.191 177.055 177.300 -0.090 0.000 1.244 59 P CA -0.505 62.457 63.100 -0.230 0.000 0.793 59 P CB 0.426 31.927 31.700 -0.332 0.000 0.984 60 V N -1.776 118.110 119.914 -0.046 0.000 2.963 60 V HA 0.470 4.590 4.120 -0.001 0.000 0.306 60 V C 0.145 176.261 176.094 0.038 0.000 1.077 60 V CA 0.145 62.438 62.300 -0.012 0.000 1.124 60 V CB -0.010 31.807 31.823 -0.010 0.000 0.987 60 V HN 0.783 nan 8.190 nan 0.000 0.487 61 T N 0.161 114.720 114.554 0.007 0.000 2.887 61 T HA 0.708 5.057 4.350 -0.001 0.000 0.292 61 T C 0.135 174.858 174.700 0.038 0.000 1.087 61 T CA -0.039 62.081 62.100 0.035 0.000 1.009 61 T CB 1.676 70.570 68.868 0.044 0.000 1.203 61 T HN 1.790 nan 8.240 nan 0.000 0.518 62 V N -2.501 117.453 119.914 0.067 0.000 3.372 62 V HA 0.327 4.446 4.120 -0.001 0.000 0.304 62 V C 1.353 177.575 176.094 0.215 0.000 1.530 62 V CA 0.524 62.886 62.300 0.104 0.000 1.080 62 V CB -0.398 31.410 31.823 -0.026 0.000 0.929 62 V HN 1.111 nan 8.190 nan 0.000 0.455 63 T N -3.806 110.833 114.554 0.143 0.000 3.022 63 T HA 0.220 4.569 4.350 -0.001 0.000 0.250 63 T C 0.400 175.111 174.700 0.017 0.000 1.060 63 T CA 0.946 63.092 62.100 0.077 0.000 1.013 63 T CB 0.190 69.081 68.868 0.038 0.000 0.982 63 T HN 0.448 nan 8.240 nan 0.000 0.508 64 D N 2.252 122.649 120.400 -0.006 0.000 2.420 64 D HA 0.326 4.965 4.640 -0.001 0.000 0.255 64 D C -1.863 174.180 176.300 -0.428 0.000 1.185 64 D CA -2.595 51.321 54.000 -0.140 0.000 0.904 64 D CB 2.016 42.778 40.800 -0.064 0.000 1.102 64 D HN -0.067 nan 8.370 nan 0.000 0.534 65 P HA -0.147 nan 4.420 nan 0.000 0.226 65 P C 0.718 177.645 177.300 -0.621 0.000 1.146 65 P CA 0.796 63.062 63.100 -1.390 0.000 0.773 65 P CB 0.527 31.727 31.700 -0.834 0.000 0.772 66 Q N -0.632 118.981 119.800 -0.312 0.000 2.319 66 Q HA 0.104 4.443 4.340 -0.001 0.000 0.202 66 Q C 0.972 176.946 176.000 -0.044 0.000 0.896 66 Q CA 0.137 55.861 55.803 -0.131 0.000 0.942 66 Q CB 0.122 28.809 28.738 -0.084 0.000 1.083 66 Q HN 0.175 nan 8.270 nan 0.000 0.510 67 S N 1.126 116.796 115.700 -0.050 0.000 2.580 67 S HA 0.021 4.490 4.470 -0.001 0.000 0.274 67 S C 1.190 175.832 174.600 0.069 0.000 1.329 67 S CA -0.480 57.733 58.200 0.020 0.000 1.036 67 S CB 0.493 63.679 63.200 -0.023 0.000 0.919 67 S HN 0.445 nan 8.310 nan 0.000 0.515 68 H N 2.504 121.604 119.070 0.051 0.000 2.563 68 H HA 0.045 4.600 4.556 -0.001 0.000 0.272 68 H C 1.215 176.583 175.328 0.065 0.000 1.005 68 H CA 1.223 57.303 56.048 0.055 0.000 1.171 68 H CB -0.890 28.894 29.762 0.036 0.000 1.351 68 H HN 0.644 nan 8.280 nan 0.000 0.602 69 T N -3.529 110.856 114.554 -0.282 0.000 3.054 69 T HA 0.012 4.362 4.350 -0.001 0.000 0.255 69 T C 0.272 174.959 174.700 -0.022 0.000 1.035 69 T CA -0.712 61.282 62.100 -0.176 0.000 0.941 69 T CB -0.872 67.845 68.868 -0.251 0.000 1.026 69 T HN 0.200 nan 8.240 nan 0.000 0.533 70 Y N 2.916 123.154 120.300 -0.104 0.000 2.804 70 Y HA 0.195 4.745 4.550 -0.001 0.000 0.338 70 Y C 1.359 177.207 175.900 -0.087 0.000 1.252 70 Y CA -1.849 56.205 58.100 -0.076 0.000 1.576 70 Y CB 0.128 38.557 38.460 -0.052 0.000 1.223 70 Y HN 0.096 nan 8.280 nan 0.000 0.536 71 L N 9.108 130.082 121.223 -0.414 0.000 2.021 71 L HA -0.168 4.172 4.340 -0.001 0.000 0.215 71 L C -0.970 175.605 176.870 -0.492 0.000 1.074 71 L CA 2.198 56.789 54.840 -0.414 0.000 0.760 71 L CB -1.527 40.311 42.059 -0.368 0.000 0.889 71 L HN 0.564 nan 8.230 nan 0.000 0.433 72 P HA -0.139 nan 4.420 nan 0.000 0.216 72 P C 1.384 178.524 177.300 -0.268 0.000 1.150 72 P CA 1.358 64.203 63.100 -0.425 0.000 0.837 72 P CB -0.044 31.413 31.700 -0.404 0.000 0.786 73 E N -0.647 119.452 120.200 -0.169 0.000 2.107 73 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 73 E C 2.095 178.619 176.600 -0.127 0.000 0.982 73 E CA 0.909 57.282 56.400 -0.045 0.000 0.809 73 E CB -0.874 28.890 29.700 0.107 0.000 0.756 73 E HN 0.107 nan 8.360 nan 0.000 0.459 74 V N 0.989 120.799 119.914 -0.172 0.000 2.407 74 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 74 V C 2.550 178.371 176.094 -0.456 0.000 1.055 74 V CA 1.417 63.600 62.300 -0.194 0.000 1.049 74 V CB -0.566 31.174 31.823 -0.138 0.000 0.662 74 V HN 0.307 nan 8.190 nan 0.000 0.455 75 C N 0.123 119.038 119.300 -0.642 0.000 2.432 75 C HA -0.086 4.373 4.460 -0.001 0.000 0.277 75 C C 3.119 177.499 174.990 -1.017 0.000 1.249 75 C CA 0.821 59.087 59.018 -1.253 0.000 1.725 75 C CB -1.295 25.541 27.740 -1.508 0.000 2.028 75 C HN 0.632 nan 8.230 nan 0.000 0.477 76 A N 0.169 122.714 122.820 -0.458 0.000 1.883 76 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 76 A C 2.185 179.684 177.584 -0.142 0.000 1.186 76 A CA 2.728 54.683 52.037 -0.138 0.000 0.624 76 A CB -1.207 17.763 19.000 -0.050 0.000 0.822 76 A HN 0.587 nan 8.150 nan 0.000 0.444 77 T N 0.101 114.544 114.554 -0.185 0.000 2.708 77 T HA 0.013 4.362 4.350 -0.001 0.000 0.266 77 T C 2.242 176.809 174.700 -0.222 0.000 1.037 77 T CA 1.657 63.687 62.100 -0.117 0.000 1.146 77 T CB -0.465 68.387 68.868 -0.026 0.000 0.865 77 T HN 0.609 nan 8.240 nan 0.000 0.435 78 A N 0.956 123.448 122.820 -0.548 0.000 1.873 78 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 78 A C 2.146 179.402 177.584 -0.547 0.000 1.186 78 A CA 1.160 52.649 52.037 -0.913 0.000 0.616 78 A CB -0.912 17.146 19.000 -1.570 0.000 0.823 78 A HN 0.576 nan 8.150 nan 0.000 0.442 79 W N 0.509 121.559 121.300 -0.415 0.000 2.388 79 W HA -0.057 4.603 4.660 -0.001 0.000 0.294 79 W C 1.536 177.917 176.519 -0.230 0.000 1.212 79 W CA 0.994 58.145 57.345 -0.324 0.000 1.271 79 W CB -1.046 28.277 29.460 -0.229 0.000 1.126 79 W HN 0.371 nan 8.180 nan 0.000 0.535 80 D N -0.212 120.212 120.400 0.040 0.000 2.224 80 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 80 D C 2.147 178.456 176.300 0.014 0.000 0.965 80 D CA 0.790 54.806 54.000 0.027 0.000 0.852 80 D CB -0.311 40.505 40.800 0.026 0.000 0.947 80 D HN 0.060 nan 8.370 nan 0.000 0.494 81 L N -0.779 120.426 121.223 -0.029 0.000 2.395 81 L HA 0.173 4.512 4.340 -0.001 0.000 0.218 81 L C 1.477 178.393 176.870 0.077 0.000 1.130 81 L CA 1.440 56.309 54.840 0.049 0.000 0.826 81 L CB 0.237 42.356 42.059 0.099 0.000 0.941 81 L HN 0.179 nan 8.230 nan 0.000 0.451 82 G N -2.225 106.506 108.800 -0.116 0.000 2.485 82 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.181 82 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.181 82 G C 0.052 174.682 174.900 -0.451 0.000 0.999 82 G CA -0.083 44.991 45.100 -0.045 0.000 0.721 82 G HN 0.065 nan 8.290 nan 0.000 0.486 83 V N 2.987 122.272 119.914 -1.049 0.000 2.540 83 V HA 0.284 4.404 4.120 -0.001 0.000 0.297 83 V C -1.436 174.469 176.094 -0.314 0.000 1.024 83 V CA -0.602 61.027 62.300 -1.119 0.000 1.105 83 V CB 0.916 32.167 31.823 -0.955 0.000 0.938 83 V HN 0.140 nan 8.190 nan 0.000 0.482 84 P HA 0.029 nan 4.420 nan 0.000 0.262 84 P C 0.609 177.803 177.300 -0.176 0.000 1.182 84 P CA -0.049 62.981 63.100 -0.117 0.000 0.761 84 P CB 0.435 32.112 31.700 -0.038 0.000 0.795 85 R N 4.741 124.980 120.500 -0.435 0.000 2.159 85 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 85 R C 1.696 177.693 176.300 -0.505 0.000 1.131 85 R CA 2.033 57.556 56.100 -0.961 0.000 0.982 85 R CB -0.742 29.052 30.300 -0.843 0.000 0.868 85 R HN 0.593 nan 8.270 nan 0.000 0.453 86 E N -0.251 119.816 120.200 -0.221 0.000 2.418 86 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 86 E C -0.167 176.446 176.600 0.021 0.000 1.026 86 E CA 0.403 56.750 56.400 -0.088 0.000 0.862 86 E CB -0.096 29.569 29.700 -0.059 0.000 0.799 86 E HN 0.306 nan 8.360 nan 0.000 0.518 87 L N 1.871 123.143 121.223 0.083 0.000 2.295 87 L HA 0.453 4.793 4.340 -0.001 0.000 0.285 87 L C -0.146 176.870 176.870 0.242 0.000 1.035 87 L CA -0.855 54.059 54.840 0.123 0.000 0.806 87 L CB 1.610 43.708 42.059 0.065 0.000 1.214 87 L HN 0.056 nan 8.230 nan 0.000 0.426 88 I N 4.518 125.187 120.570 0.166 0.000 2.330 88 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 88 I C -2.193 173.935 176.117 0.018 0.000 1.001 88 I CA -2.075 59.315 61.300 0.151 0.000 1.193 88 I CB 1.632 39.779 38.000 0.244 0.000 1.345 88 I HN 0.256 nan 8.210 nan 0.000 0.461 89 P HA 0.082 nan 4.420 nan 0.000 0.265 89 P C 0.451 177.674 177.300 -0.128 0.000 1.193 89 P CA 0.250 63.247 63.100 -0.171 0.000 0.765 89 P CB 1.152 32.695 31.700 -0.262 0.000 0.823 90 I N 1.680 122.040 120.570 -0.350 0.000 4.032 90 I HA 0.233 4.403 4.170 -0.001 0.000 0.313 90 I C -0.445 175.374 176.117 -0.497 0.000 1.272 90 I CA 0.307 61.263 61.300 -0.573 0.000 1.307 90 I CB 0.532 37.724 38.000 -1.347 0.000 1.155 90 I HN 0.296 nan 8.210 nan 0.000 0.431 91 C N 1.431 120.519 119.300 -0.352 0.000 2.989 91 C HA 0.270 4.729 4.460 -0.001 0.000 0.397 91 C C -0.560 174.457 174.990 0.045 0.000 1.022 91 C CA -0.632 58.288 59.018 -0.165 0.000 1.232 91 C CB 0.908 28.502 27.740 -0.243 0.000 1.638 91 C HN 0.483 nan 8.230 nan 0.000 0.534 92 Q N 2.742 122.549 119.800 0.013 0.000 2.340 92 Q HA 0.418 4.758 4.340 -0.001 0.000 0.249 92 Q C -0.960 174.980 176.000 -0.100 0.000 0.957 92 Q CA 0.528 56.228 55.803 -0.172 0.000 0.882 92 Q CB 0.950 29.593 28.738 -0.159 0.000 1.235 92 Q HN 0.742 nan 8.270 nan 0.000 0.439 93 D N 2.550 122.823 120.400 -0.210 0.000 2.381 93 D HA 0.346 4.985 4.640 -0.001 0.000 0.245 93 D C 0.182 176.400 176.300 -0.136 0.000 1.297 93 D CA 0.849 54.808 54.000 -0.068 0.000 0.931 93 D CB 0.217 41.041 40.800 0.039 0.000 1.334 93 D HN 0.820 nan 8.370 nan 0.000 0.535 94 G N 3.834 112.564 108.800 -0.116 0.000 2.543 94 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.286 94 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.286 94 G C 0.720 175.524 174.900 -0.161 0.000 1.153 94 G CA 0.516 45.557 45.100 -0.098 0.000 0.968 94 G HN 0.541 nan 8.290 nan 0.000 0.544 95 E N 0.711 120.841 120.200 -0.118 0.000 2.481 95 E HA 0.350 4.699 4.350 -0.001 0.000 0.198 95 E C -0.280 176.281 176.600 -0.066 0.000 1.027 95 E CA 0.179 56.537 56.400 -0.069 0.000 0.900 95 E CB 0.323 30.037 29.700 0.024 0.000 0.993 95 E HN 0.424 nan 8.360 nan 0.000 0.482 96 D N 0.273 120.561 120.400 -0.185 0.000 2.326 96 D HA 0.309 4.949 4.640 -0.001 0.000 0.251 96 D C -1.026 175.071 176.300 -0.338 0.000 1.023 96 D CA -0.316 53.626 54.000 -0.097 0.000 0.966 96 D CB 0.903 41.620 40.800 -0.138 0.000 1.156 96 D HN 0.001 nan 8.370 nan 0.000 0.494 97 Y N -0.193 120.127 120.300 0.033 0.000 2.433 97 Y HA 0.265 4.814 4.550 -0.001 0.000 0.337 97 Y C -0.753 175.057 175.900 -0.150 0.000 1.026 97 Y CA -0.973 57.094 58.100 -0.055 0.000 1.037 97 Y CB 1.204 39.646 38.460 -0.030 0.000 1.245 97 Y HN 0.191 nan 8.280 nan 0.000 0.443 98 Y N 2.170 122.474 120.300 0.007 0.000 2.365 98 Y HA 0.462 5.012 4.550 -0.001 0.000 0.340 98 Y C 0.156 175.895 175.900 -0.269 0.000 1.016 98 Y CA -0.359 57.626 58.100 -0.191 0.000 1.196 98 Y CB 0.684 38.807 38.460 -0.561 0.000 1.167 98 Y HN 0.547 nan 8.280 nan 0.000 0.509 99 C N 2.538 121.804 119.300 -0.056 0.000 2.779 99 C HA 0.775 5.234 4.460 -0.001 0.000 0.314 99 C C -0.404 174.493 174.990 -0.154 0.000 1.231 99 C CA -1.230 57.716 59.018 -0.120 0.000 1.652 99 C CB 1.506 29.230 27.740 -0.027 0.000 2.198 99 C HN 0.530 nan 8.230 nan 0.000 0.483 100 V N 1.877 121.686 119.914 -0.176 0.000 2.459 100 V HA 0.344 4.463 4.120 -0.001 0.000 0.295 100 V C 0.135 176.226 176.094 -0.005 0.000 1.029 100 V CA -0.394 61.815 62.300 -0.152 0.000 0.874 100 V CB 1.216 32.850 31.823 -0.315 0.000 0.985 100 V HN 0.869 nan 8.190 nan 0.000 0.438 101 E N 2.480 122.687 120.200 0.012 0.000 2.369 101 E HA 0.150 4.500 4.350 -0.001 0.000 0.255 101 E C 0.676 177.307 176.600 0.052 0.000 1.172 101 E CA -0.323 56.100 56.400 0.039 0.000 0.932 101 E CB 1.139 30.863 29.700 0.039 0.000 1.040 101 E HN 0.690 nan 8.360 nan 0.000 0.454 102 E N 0.844 121.074 120.200 0.049 0.000 2.153 102 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 102 E C 0.899 177.535 176.600 0.061 0.000 0.988 102 E CA 1.350 57.781 56.400 0.052 0.000 0.811 102 E CB -0.043 29.677 29.700 0.033 0.000 0.746 102 E HN 0.449 nan 8.360 nan 0.000 0.466 103 D N -1.089 119.344 120.400 0.054 0.000 2.328 103 D HA 0.062 4.701 4.640 -0.001 0.000 0.226 103 D C 1.214 177.557 176.300 0.073 0.000 1.066 103 D CA 0.638 54.674 54.000 0.061 0.000 0.861 103 D CB 0.484 41.312 40.800 0.046 0.000 0.912 103 D HN 0.204 nan 8.370 nan 0.000 0.521 104 G N -0.611 108.230 108.800 0.069 0.000 2.213 104 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.236 104 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.236 104 G C 0.492 175.410 174.900 0.031 0.000 0.991 104 G CA 0.132 45.269 45.100 0.062 0.000 0.629 104 G HN 0.445 nan 8.290 nan 0.000 0.517 105 T N 1.402 115.980 114.554 0.040 0.000 2.928 105 T HA 0.434 4.783 4.350 -0.001 0.000 0.305 105 T C 0.525 175.251 174.700 0.045 0.000 1.035 105 T CA 0.284 62.414 62.100 0.051 0.000 1.145 105 T CB 2.194 71.091 68.868 0.048 0.000 0.963 105 T HN 0.529 nan 8.240 nan 0.000 0.545 106 V N 5.135 125.118 119.914 0.114 0.000 2.427 106 V HA 0.484 4.603 4.120 -0.001 0.000 0.286 106 V C 0.154 176.451 176.094 0.339 0.000 1.034 106 V CA -0.606 61.764 62.300 0.116 0.000 0.893 106 V CB 0.918 32.780 31.823 0.065 0.000 0.982 106 V HN 0.662 nan 8.190 nan 0.000 0.452 107 L N 4.496 125.873 121.223 0.257 0.000 2.279 107 L HA 0.677 5.016 4.340 -0.001 0.000 0.262 107 L C -0.998 176.092 176.870 0.366 0.000 1.019 107 L CA -1.001 54.028 54.840 0.315 0.000 0.823 107 L CB 2.055 44.226 42.059 0.186 0.000 1.358 107 L HN 0.420 nan 8.230 nan 0.000 0.432 108 L N 0.684 122.109 121.223 0.337 0.000 2.325 108 L HA 0.446 4.786 4.340 -0.001 0.000 0.281 108 L C -1.461 175.509 176.870 0.166 0.000 1.004 108 L CA -0.024 54.922 54.840 0.177 0.000 0.823 108 L CB 1.399 43.564 42.059 0.177 0.000 1.236 108 L HN 0.548 nan 8.230 nan 0.000 0.415 109 W N 5.132 126.423 121.300 -0.014 0.000 2.349 109 W HA 0.577 5.236 4.660 -0.001 0.000 0.309 109 W C -0.227 176.298 176.519 0.010 0.000 1.083 109 W CA -0.366 56.994 57.345 0.024 0.000 1.224 109 W CB 1.509 31.006 29.460 0.062 0.000 1.256 109 W HN 0.651 nan 8.180 nan 0.000 0.461 110 S N 5.327 120.707 115.700 -0.533 0.000 2.475 110 S HA 0.674 5.144 4.470 -0.001 0.000 0.281 110 S C 0.446 174.463 174.600 -0.972 0.000 1.198 110 S CA -0.393 57.496 58.200 -0.518 0.000 1.063 110 S CB 0.398 63.388 63.200 -0.351 0.000 0.972 110 S HN 0.752 nan 8.310 nan 0.000 0.486 116 V N 1.220 121.096 119.914 -0.063 0.000 2.715 116 V HA 0.424 4.544 4.120 -0.001 0.000 0.299 116 V C 0.881 176.958 176.094 -0.029 0.000 1.054 116 V CA 0.389 62.709 62.300 0.033 0.000 1.077 116 V CB 0.870 32.781 31.823 0.148 0.000 0.972 116 V HN 0.943 nan 8.190 nan 0.000 0.484 117 T N 1.505 116.048 114.554 -0.018 0.000 2.833 117 T HA 0.169 4.518 4.350 -0.001 0.000 0.312 117 T C 1.004 175.695 174.700 -0.014 0.000 1.085 117 T CA 0.237 62.321 62.100 -0.026 0.000 0.955 117 T CB 0.558 69.419 68.868 -0.012 0.000 1.353 117 T HN 0.769 nan 8.240 nan 0.000 0.544 118 E N 0.180 120.363 120.200 -0.029 0.000 2.447 118 E HA 0.012 4.361 4.350 -0.001 0.000 0.195 118 E C 0.411 176.961 176.600 -0.084 0.000 1.028 118 E CA 0.075 56.449 56.400 -0.044 0.000 0.876 118 E CB -0.334 29.341 29.700 -0.042 0.000 0.885 118 E HN 0.926 nan 8.360 nan 0.000 0.500 119 E N 1.405 121.544 120.200 -0.101 0.000 2.249 119 E HA 0.426 4.775 4.350 -0.001 0.000 0.280 119 E C -0.410 175.960 176.600 -0.383 0.000 1.016 119 E CA -0.703 55.541 56.400 -0.261 0.000 0.830 119 E CB 1.225 30.785 29.700 -0.233 0.000 1.081 119 E HN 0.109 nan 8.360 nan 0.000 0.395 120 S N 2.554 117.862 115.700 -0.654 0.000 2.625 120 S HA 0.549 5.019 4.470 -0.001 0.000 0.271 120 S C -1.277 172.885 174.600 -0.729 0.000 1.161 120 S CA -1.056 56.856 58.200 -0.480 0.000 0.820 120 S CB 1.094 64.226 63.200 -0.114 0.000 1.137 120 S HN 0.660 nan 8.310 nan 0.000 0.470 121 W N 0.484 121.832 121.300 0.080 0.000 2.785 121 W HA 0.361 5.020 4.660 -0.000 0.000 0.333 121 W C 0.299 176.790 176.519 -0.046 0.000 1.062 121 W CA -0.588 56.791 57.345 0.057 0.000 1.233 121 W CB 1.974 31.547 29.460 0.189 0.000 1.413 121 W HN 0.825 nan 8.180 nan 0.000 0.489 122 E N 1.371 121.518 120.200 -0.088 0.000 2.209 122 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 122 E C 0.926 177.520 176.600 -0.010 0.000 0.993 122 E CA 1.348 57.627 56.400 -0.202 0.000 0.819 122 E CB 0.151 29.520 29.700 -0.553 0.000 0.745 122 E HN 0.317 nan 8.360 nan 0.000 0.477 123 S N -2.687 113.113 115.700 0.167 0.000 2.615 123 S HA 0.262 4.732 4.470 -0.001 0.000 0.269 123 S C 0.594 175.331 174.600 0.227 0.000 1.161 123 S CA -0.576 57.781 58.200 0.262 0.000 0.817 123 S CB 1.144 64.612 63.200 0.445 0.000 1.131 123 S HN -0.189 nan 8.310 nan 0.000 0.467 124 V N 0.398 120.293 119.914 -0.030 0.000 2.594 124 V HA -0.106 4.013 4.120 -0.001 0.000 0.253 124 V C 1.767 177.801 176.094 -0.101 0.000 1.069 124 V CA 1.934 64.055 62.300 -0.299 0.000 1.082 124 V CB -1.000 30.392 31.823 -0.719 0.000 0.680 124 V HN 0.840 nan 8.190 nan 0.000 0.469 125 W N -0.858 120.581 121.300 0.231 0.000 2.436 125 W HA -0.070 4.589 4.660 -0.001 0.000 0.284 125 W C 2.505 179.113 176.519 0.148 0.000 1.225 125 W CA 0.838 58.308 57.345 0.208 0.000 1.271 125 W CB -0.329 29.221 29.460 0.150 0.000 1.114 125 W HN 0.342 nan 8.180 nan 0.000 0.559 126 H N -2.125 117.165 119.070 0.367 0.000 2.357 126 H HA -0.195 4.361 4.556 -0.001 0.000 0.301 126 H C 1.654 177.112 175.328 0.217 0.000 1.082 126 H CA 2.065 58.300 56.048 0.312 0.000 1.342 126 H CB -0.798 29.185 29.762 0.369 0.000 1.389 126 H HN 0.206 nan 8.280 nan 0.000 0.511 127 W N 1.436 122.767 121.300 0.051 0.000 2.358 127 W HA -0.158 4.502 4.660 -0.001 0.000 0.303 127 W C 2.545 178.925 176.519 -0.232 0.000 1.208 127 W CA 2.006 59.091 57.345 -0.434 0.000 1.274 127 W CB -0.378 28.703 29.460 -0.630 0.000 1.138 127 W HN 0.140 nan 8.180 nan 0.000 0.515 128 A N 0.596 123.454 122.820 0.063 0.000 1.902 128 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 128 A C 2.136 179.709 177.584 -0.019 0.000 1.181 128 A CA 1.876 53.989 52.037 0.127 0.000 0.623 128 A CB -0.891 18.475 19.000 0.611 0.000 0.818 128 A HN 0.433 nan 8.150 nan 0.000 0.443 129 R N -0.644 119.879 120.500 0.039 0.000 2.062 129 R HA -0.097 4.242 4.340 -0.001 0.000 0.226 129 R C 0.780 177.042 176.300 -0.064 0.000 1.125 129 R CA 1.617 57.708 56.100 -0.014 0.000 0.966 129 R CB -0.145 30.170 30.300 0.026 0.000 0.861 129 R HN 0.413 nan 8.270 nan 0.000 0.433 130 D N -0.568 119.803 120.400 -0.049 0.000 2.354 130 D HA 0.003 4.643 4.640 -0.001 0.000 0.209 130 D C 1.453 177.675 176.300 -0.130 0.000 1.015 130 D CA 0.488 54.487 54.000 -0.002 0.000 0.867 130 D CB 0.813 41.741 40.800 0.214 0.000 0.933 130 D HN 0.122 nan 8.370 nan 0.000 0.520 131 V N -0.696 118.938 119.914 -0.466 0.000 2.950 131 V HA 0.017 4.137 4.120 -0.001 0.000 0.231 131 V C 1.768 177.548 176.094 -0.523 0.000 1.205 131 V CA -0.151 61.764 62.300 -0.641 0.000 1.239 131 V CB 0.028 31.019 31.823 -1.386 0.000 1.050 131 V HN 0.128 nan 8.190 nan 0.000 0.498 132 W N 1.375 122.050 121.300 -1.042 0.000 2.354 132 W HA -0.072 4.588 4.660 -0.001 0.000 0.315 132 W C 1.944 178.363 176.519 -0.166 0.000 1.206 132 W CA 1.504 58.482 57.345 -0.613 0.000 1.290 132 W CB -0.668 28.397 29.460 -0.657 0.000 1.152 132 W HN 0.159 nan 8.180 nan 0.000 0.489 133 L N 0.858 121.993 121.223 -0.148 0.000 2.549 133 L HA -0.098 4.241 4.340 -0.001 0.000 0.229 133 L C 1.752 178.611 176.870 -0.017 0.000 1.158 133 L CA 0.890 55.579 54.840 -0.252 0.000 0.842 133 L CB -0.447 41.413 42.059 -0.332 0.000 0.952 133 L HN -0.157 nan 8.230 nan 0.000 0.452 134 E N -0.556 119.648 120.200 0.007 0.000 2.481 134 E HA 0.080 4.430 4.350 -0.001 0.000 0.198 134 E C 0.913 177.557 176.600 0.073 0.000 1.027 134 E CA 0.054 56.475 56.400 0.035 0.000 0.900 134 E CB 0.383 30.084 29.700 0.002 0.000 0.993 134 E HN 0.399 nan 8.360 nan 0.000 0.482 135 S N 0.000 115.775 115.700 0.125 0.000 2.498 135 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 135 S CA 0.000 58.254 58.200 0.089 0.000 1.107 135 S CB 0.000 63.276 63.200 0.127 0.000 0.593 135 S HN 0.000 nan 8.310 nan 0.000 0.517