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 1sza_1_C DATA FIRST_RESID 2 DATA SEQUENCE DHDTEVIVKD FNSILEELTF NSRPIITTLT KLAEENISCA QYFVDAIESR DATA SEQUENCE IEKCMPKQKL YAFYALDSIC KNVGSPYTIY FSRNLFNLYK RTYLLVDNTT DATA SEQUENCE RTKLINMFKL WLNPNDTGLP LFEGSALEKI EQFLIKASAA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.334 176.300 0.057 0.000 2.045 2 D CA 0.000 54.022 54.000 0.037 0.000 0.868 2 D CB 0.000 40.814 40.800 0.024 0.000 0.688 3 H N 2.677 121.742 119.070 -0.008 0.000 2.317 3 H HA 0.022 4.578 4.556 -0.000 0.000 0.304 3 H C 1.040 176.368 175.328 0.001 0.000 1.067 3 H CA 2.326 58.371 56.048 -0.006 0.000 1.352 3 H CB 0.333 30.095 29.762 0.000 0.000 1.398 3 H HN 0.334 nan 8.280 nan 0.000 0.510 4 D N -0.395 119.915 120.400 -0.149 0.000 2.133 4 D HA -0.187 4.452 4.640 -0.000 0.000 0.195 4 D C 2.148 178.371 176.300 -0.128 0.000 0.997 4 D CA 2.334 56.226 54.000 -0.180 0.000 0.840 4 D CB -0.569 40.212 40.800 -0.033 0.000 0.947 4 D HN 0.637 nan 8.370 nan 0.000 0.452 5 T N -0.775 113.735 114.554 -0.074 0.000 2.788 5 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 5 T C 1.881 176.516 174.700 -0.108 0.000 1.044 5 T CA 1.384 63.447 62.100 -0.062 0.000 1.139 5 T CB -0.080 68.758 68.868 -0.051 0.000 0.867 5 T HN -0.103 nan 8.240 nan 0.000 0.454 6 E N 0.738 120.858 120.200 -0.132 0.000 2.058 6 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 6 E C 2.182 178.725 176.600 -0.095 0.000 0.997 6 E CA 1.338 57.663 56.400 -0.125 0.000 0.801 6 E CB -0.881 28.770 29.700 -0.082 0.000 0.746 6 E HN 0.387 nan 8.360 nan 0.000 0.450 7 V N 0.055 119.886 119.914 -0.137 0.000 2.358 7 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 7 V C 2.083 178.179 176.094 0.002 0.000 1.047 7 V CA 1.577 63.827 62.300 -0.083 0.000 1.035 7 V CB -0.283 31.449 31.823 -0.151 0.000 0.658 7 V HN 0.336 nan 8.190 nan 0.000 0.452 8 I N -0.240 120.343 120.570 0.021 0.000 2.163 8 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 8 I C 2.440 178.701 176.117 0.240 0.000 1.085 8 I CA 1.827 63.210 61.300 0.138 0.000 1.347 8 I CB -0.483 37.616 38.000 0.166 0.000 1.044 8 I HN 0.216 nan 8.210 nan 0.000 0.408 9 V N 0.866 120.874 119.914 0.157 0.000 2.343 9 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 9 V C 2.396 178.605 176.094 0.193 0.000 1.051 9 V CA 1.793 64.207 62.300 0.189 0.000 1.036 9 V CB -0.708 31.079 31.823 -0.060 0.000 0.654 9 V HN 0.395 nan 8.190 nan 0.000 0.451 10 K N 0.030 120.490 120.400 0.100 0.000 2.057 10 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 10 K C 1.885 178.553 176.600 0.114 0.000 1.049 10 K CA 1.911 58.250 56.287 0.087 0.000 0.931 10 K CB -0.321 32.202 32.500 0.040 0.000 0.714 10 K HN 0.430 nan 8.250 nan 0.000 0.440 11 D N 0.129 120.599 120.400 0.118 0.000 2.178 11 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 11 D C 1.474 177.841 176.300 0.112 0.000 0.980 11 D CA 0.764 54.821 54.000 0.095 0.000 0.842 11 D CB -0.072 40.776 40.800 0.079 0.000 0.948 11 D HN 0.074 nan 8.370 nan 0.000 0.472 12 F N 1.093 121.064 119.950 0.035 0.000 2.146 12 F HA -0.096 4.431 4.527 -0.001 0.000 0.298 12 F C 1.956 177.764 175.800 0.013 0.000 1.096 12 F CA 1.038 59.026 58.000 -0.019 0.000 1.275 12 F CB -0.064 38.926 39.000 -0.016 0.000 1.008 12 F HN -0.122 nan 8.300 nan 0.000 0.480 13 N N 0.172 119.062 118.700 0.316 0.000 2.120 13 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 13 N C 2.166 177.718 175.510 0.070 0.000 1.024 13 N CA 1.790 54.962 53.050 0.203 0.000 0.852 13 N CB -0.549 38.046 38.487 0.180 0.000 1.003 13 N HN 0.435 nan 8.380 nan 0.000 0.424 14 S N 0.820 116.549 115.700 0.049 0.000 2.383 14 S HA -0.011 4.458 4.470 -0.000 0.000 0.227 14 S C 2.165 176.749 174.600 -0.026 0.000 1.026 14 S CA 0.528 58.737 58.200 0.015 0.000 0.981 14 S CB -0.567 62.645 63.200 0.019 0.000 0.818 14 S HN 0.227 nan 8.310 nan 0.000 0.472 15 I N 0.922 121.449 120.570 -0.072 0.000 2.226 15 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 15 I C 2.509 178.532 176.117 -0.156 0.000 1.100 15 I CA 1.016 62.238 61.300 -0.129 0.000 1.374 15 I CB -0.379 37.498 38.000 -0.205 0.000 1.057 15 I HN 0.295 nan 8.210 nan 0.000 0.413 16 L N 0.942 122.048 121.223 -0.194 0.000 2.083 16 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 16 L C 2.186 179.022 176.870 -0.056 0.000 1.083 16 L CA 1.877 56.623 54.840 -0.157 0.000 0.752 16 L CB -0.618 41.367 42.059 -0.125 0.000 0.899 16 L HN 0.187 nan 8.230 nan 0.000 0.433 17 E N -0.738 119.449 120.200 -0.022 0.000 2.409 17 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 17 E C 1.523 178.127 176.600 0.007 0.000 1.024 17 E CA 0.534 56.938 56.400 0.007 0.000 0.861 17 E CB 0.070 29.781 29.700 0.019 0.000 0.788 17 E HN 0.561 nan 8.360 nan 0.000 0.521 18 E N 0.158 120.350 120.200 -0.014 0.000 2.442 18 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 18 E C 0.413 177.008 176.600 -0.009 0.000 1.030 18 E CA 0.030 56.431 56.400 0.003 0.000 0.869 18 E CB 0.206 29.900 29.700 -0.010 0.000 0.857 18 E HN 0.119 nan 8.360 nan 0.000 0.505 19 L N 2.776 123.969 121.223 -0.051 0.000 2.400 19 L HA 0.019 4.359 4.340 -0.000 0.000 0.262 19 L C 1.014 177.883 176.870 -0.001 0.000 1.309 19 L CA 0.595 55.375 54.840 -0.100 0.000 1.186 19 L CB -0.462 41.547 42.059 -0.084 0.000 1.375 19 L HN -0.094 nan 8.230 nan 0.000 0.433 20 T N -0.732 113.854 114.554 0.053 0.000 3.069 20 T HA 0.258 4.608 4.350 -0.000 0.000 0.252 20 T C 0.229 175.035 174.700 0.177 0.000 1.053 20 T CA -0.033 62.172 62.100 0.175 0.000 0.964 20 T CB -0.292 68.691 68.868 0.191 0.000 1.005 20 T HN 0.326 nan 8.240 nan 0.000 0.532 21 F N -1.012 118.731 119.950 -0.344 0.000 2.754 21 F HA 0.680 5.207 4.527 0.000 0.000 0.320 21 F C -0.835 174.374 175.800 -0.985 0.000 1.156 21 F CA -2.091 55.405 58.000 -0.840 0.000 0.950 21 F CB 0.408 39.174 39.000 -0.390 0.000 1.388 21 F HN -0.255 nan 8.300 nan 0.000 0.485 22 N N 1.356 119.481 118.700 -0.959 0.000 2.819 22 N HA 0.087 4.827 4.740 -0.000 0.000 0.284 22 N C -0.878 174.369 175.510 -0.438 0.000 1.196 22 N CA 0.273 53.041 53.050 -0.469 0.000 1.114 22 N CB -0.358 38.126 38.487 -0.005 0.000 1.437 22 N HN 0.749 nan 8.380 nan 0.000 0.518 23 S N 2.556 117.775 115.700 -0.802 0.000 2.416 23 S HA 0.253 4.723 4.470 -0.000 0.000 0.287 23 S C 1.395 175.841 174.600 -0.258 0.000 1.139 23 S CA -0.672 57.135 58.200 -0.655 0.000 1.058 23 S CB 0.303 62.936 63.200 -0.944 0.000 0.967 23 S HN 0.382 nan 8.310 nan 0.000 0.495 24 R N 4.968 125.395 120.500 -0.121 0.000 2.075 24 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 24 R C -0.968 175.290 176.300 -0.070 0.000 1.126 24 R CA 1.191 57.251 56.100 -0.068 0.000 0.963 24 R CB -2.136 28.147 30.300 -0.029 0.000 0.858 24 R HN 0.525 nan 8.270 nan 0.000 0.435 25 P HA -0.069 nan 4.420 nan 0.000 0.215 25 P C 1.524 178.773 177.300 -0.085 0.000 1.153 25 P CA 1.105 64.172 63.100 -0.054 0.000 0.853 25 P CB -0.061 31.622 31.700 -0.028 0.000 0.788 26 I N -1.312 119.183 120.570 -0.125 0.000 2.202 26 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 26 I C 2.301 178.322 176.117 -0.160 0.000 1.091 26 I CA 1.373 62.579 61.300 -0.158 0.000 1.368 26 I CB -0.477 37.399 38.000 -0.207 0.000 1.058 26 I HN -0.136 nan 8.210 nan 0.000 0.410 27 I N 0.686 121.175 120.570 -0.136 0.000 2.226 27 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 27 I C 2.706 178.774 176.117 -0.081 0.000 1.100 27 I CA 2.044 63.287 61.300 -0.095 0.000 1.374 27 I CB -0.569 37.405 38.000 -0.043 0.000 1.057 27 I HN 0.401 nan 8.210 nan 0.000 0.413 28 T N -3.012 111.500 114.554 -0.069 0.000 2.904 28 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 28 T C 1.772 176.435 174.700 -0.061 0.000 1.059 28 T CA 1.547 63.615 62.100 -0.053 0.000 1.137 28 T CB -0.644 68.201 68.868 -0.038 0.000 0.879 28 T HN 0.195 nan 8.240 nan 0.000 0.467 29 T N 2.219 116.723 114.554 -0.083 0.000 2.812 29 T HA 0.194 4.544 4.350 -0.000 0.000 0.264 29 T C 1.871 176.498 174.700 -0.122 0.000 1.042 29 T CA 0.849 62.897 62.100 -0.087 0.000 1.140 29 T CB -0.436 68.375 68.868 -0.094 0.000 0.870 29 T HN 0.282 nan 8.240 nan 0.000 0.445 30 L N 0.773 121.878 121.223 -0.197 0.000 2.083 30 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 30 L C 2.867 179.672 176.870 -0.108 0.000 1.083 30 L CA 1.140 55.805 54.840 -0.291 0.000 0.752 30 L CB -0.958 40.837 42.059 -0.440 0.000 0.899 30 L HN 0.289 nan 8.230 nan 0.000 0.433 31 T N -0.724 113.781 114.554 -0.082 0.000 2.746 31 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 31 T C 1.952 176.634 174.700 -0.030 0.000 1.039 31 T CA 1.157 63.224 62.100 -0.055 0.000 1.142 31 T CB -0.053 68.792 68.868 -0.040 0.000 0.866 31 T HN 0.227 nan 8.240 nan 0.000 0.444 32 K N 0.572 120.960 120.400 -0.020 0.000 2.032 32 K HA -0.008 4.312 4.320 -0.000 0.000 0.209 32 K C 2.240 178.864 176.600 0.040 0.000 1.048 32 K CA 1.120 57.413 56.287 0.009 0.000 0.927 32 K CB -0.359 32.142 32.500 0.001 0.000 0.712 32 K HN 0.279 nan 8.250 nan 0.000 0.441 33 L N 0.120 121.359 121.223 0.026 0.000 2.083 33 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 33 L C 2.510 179.465 176.870 0.141 0.000 1.083 33 L CA 1.175 56.058 54.840 0.072 0.000 0.752 33 L CB -0.515 41.566 42.059 0.038 0.000 0.899 33 L HN 0.244 nan 8.230 nan 0.000 0.433 34 A N -0.054 122.801 122.820 0.058 0.000 1.930 34 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 34 A C 2.193 179.955 177.584 0.298 0.000 1.175 34 A CA 1.807 53.948 52.037 0.174 0.000 0.627 34 A CB -0.378 18.446 19.000 -0.294 0.000 0.815 34 A HN 0.433 nan 8.150 nan 0.000 0.443 35 E N 0.172 120.468 120.200 0.161 0.000 2.072 35 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 35 E C 1.585 178.285 176.600 0.167 0.000 0.982 35 E CA 1.480 57.978 56.400 0.164 0.000 0.803 35 E CB -0.105 29.649 29.700 0.090 0.000 0.755 35 E HN 0.489 nan 8.360 nan 0.000 0.453 36 E N -0.027 120.267 120.200 0.156 0.000 2.478 36 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 36 E C 0.028 176.728 176.600 0.168 0.000 1.045 36 E CA 0.224 56.706 56.400 0.137 0.000 0.868 36 E CB 0.219 29.983 29.700 0.108 0.000 0.885 36 E HN 0.275 nan 8.360 nan 0.000 0.505 37 N N 0.689 119.542 118.700 0.254 0.000 2.610 37 N HA 0.206 4.946 4.740 -0.000 0.000 0.307 37 N C 1.005 176.663 175.510 0.246 0.000 1.813 37 N CA -0.024 53.182 53.050 0.259 0.000 0.901 37 N CB 0.745 39.455 38.487 0.372 0.000 1.354 37 N HN 0.075 nan 8.380 nan 0.000 0.491 38 I N 0.783 121.473 120.570 0.199 0.000 2.399 38 I HA -0.303 3.867 4.170 -0.000 0.000 0.254 38 I C 2.311 178.415 176.117 -0.021 0.000 1.146 38 I CA 1.288 62.661 61.300 0.122 0.000 1.412 38 I CB -0.112 37.930 38.000 0.069 0.000 1.076 38 I HN 0.216 nan 8.210 nan 0.000 0.432 39 S N -0.622 115.068 115.700 -0.017 0.000 2.469 39 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 39 S C 1.601 176.108 174.600 -0.154 0.000 0.998 39 S CA 0.737 58.897 58.200 -0.068 0.000 0.957 39 S CB -0.707 62.479 63.200 -0.023 0.000 0.764 39 S HN 0.501 nan 8.310 nan 0.000 0.514 40 C N 1.518 120.677 119.300 -0.235 0.000 2.780 40 C HA 0.695 5.155 4.460 -0.000 0.000 0.287 40 C C 2.690 177.190 174.990 -0.817 0.000 1.288 40 C CA -0.621 58.119 59.018 -0.464 0.000 1.713 40 C CB -1.537 25.834 27.740 -0.615 0.000 1.955 40 C HN 0.724 nan 8.230 nan 0.000 0.613 41 A N 1.224 123.766 122.820 -0.462 0.000 1.896 41 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 41 A C 2.129 179.541 177.584 -0.285 0.000 1.206 41 A CA 2.582 54.454 52.037 -0.275 0.000 0.647 41 A CB -0.609 18.172 19.000 -0.365 0.000 0.828 41 A HN 0.548 nan 8.150 nan 0.000 0.455 42 Q N -1.558 117.935 119.800 -0.512 0.000 2.167 42 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 42 Q C 1.694 177.430 176.000 -0.440 0.000 0.970 42 Q CA 1.913 57.357 55.803 -0.599 0.000 0.855 42 Q CB -0.517 27.747 28.738 -0.789 0.000 0.911 42 Q HN 0.757 nan 8.270 nan 0.000 0.438 43 Y N -1.080 119.012 120.300 -0.346 0.000 2.224 43 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 43 Y C 1.765 177.568 175.900 -0.163 0.000 1.146 43 Y CA 0.827 58.765 58.100 -0.271 0.000 1.182 43 Y CB -0.583 37.675 38.460 -0.337 0.000 0.983 43 Y HN 0.124 nan 8.280 nan 0.000 0.524 44 F N -1.115 118.738 119.950 -0.162 0.000 2.186 44 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 44 F C 2.395 178.147 175.800 -0.081 0.000 1.090 44 F CA 0.289 58.036 58.000 -0.422 0.000 1.307 44 F CB -1.449 37.214 39.000 -0.561 0.000 1.019 44 F HN -0.158 nan 8.300 nan 0.000 0.489 45 V N 0.191 120.150 119.914 0.074 0.000 2.295 45 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 45 V C 2.132 178.238 176.094 0.020 0.000 1.049 45 V CA 2.065 64.284 62.300 -0.136 0.000 1.024 45 V CB -0.550 31.008 31.823 -0.443 0.000 0.648 45 V HN 0.185 nan 8.190 nan 0.000 0.447 46 D N 0.395 120.796 120.400 0.002 0.000 2.123 46 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 46 D C 2.231 178.600 176.300 0.115 0.000 0.992 46 D CA 1.709 55.734 54.000 0.042 0.000 0.833 46 D CB -0.338 40.481 40.800 0.032 0.000 0.954 46 D HN 0.443 nan 8.370 nan 0.000 0.455 47 A N 0.857 123.783 122.820 0.176 0.000 1.877 47 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 47 A C 2.421 180.149 177.584 0.240 0.000 1.186 47 A CA 0.992 53.169 52.037 0.233 0.000 0.620 47 A CB -0.737 18.481 19.000 0.363 0.000 0.822 47 A HN 0.192 nan 8.150 nan 0.000 0.443 48 I N -0.439 120.320 120.570 0.315 0.000 2.252 48 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 48 I C 2.530 178.744 176.117 0.162 0.000 1.102 48 I CA 1.549 63.018 61.300 0.281 0.000 1.385 48 I CB -0.469 37.797 38.000 0.444 0.000 1.064 48 I HN 0.461 nan 8.210 nan 0.000 0.414 49 E N 0.083 120.394 120.200 0.185 0.000 2.072 49 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 49 E C 2.253 178.878 176.600 0.040 0.000 0.985 49 E CA 1.475 57.930 56.400 0.091 0.000 0.801 49 E CB -0.180 29.586 29.700 0.110 0.000 0.750 49 E HN 0.307 nan 8.360 nan 0.000 0.452 50 S N 0.653 116.390 115.700 0.061 0.000 2.382 50 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 50 S C 2.047 176.668 174.600 0.034 0.000 1.027 50 S CA 0.910 59.137 58.200 0.044 0.000 0.991 50 S CB -0.044 63.190 63.200 0.057 0.000 0.823 50 S HN 0.059 nan 8.310 nan 0.000 0.469 51 R N 1.083 121.611 120.500 0.047 0.000 2.081 51 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 51 R C 2.163 178.461 176.300 -0.003 0.000 1.131 51 R CA 1.491 57.611 56.100 0.032 0.000 0.960 51 R CB -1.046 29.285 30.300 0.050 0.000 0.856 51 R HN 0.569 nan 8.270 nan 0.000 0.436 52 I N 0.356 120.905 120.570 -0.036 0.000 2.361 52 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 52 I C 2.359 178.449 176.117 -0.046 0.000 1.133 52 I CA 1.392 62.641 61.300 -0.086 0.000 1.413 52 I CB -0.229 37.641 38.000 -0.218 0.000 1.073 52 I HN 0.314 nan 8.210 nan 0.000 0.424 53 E N 0.693 120.878 120.200 -0.025 0.000 2.250 53 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 53 E C 1.914 178.510 176.600 -0.007 0.000 0.986 53 E CA 0.606 56.998 56.400 -0.014 0.000 0.849 53 E CB 0.352 30.047 29.700 -0.007 0.000 0.797 53 E HN 0.200 nan 8.360 nan 0.000 0.482 54 K N 0.401 120.801 120.400 0.000 0.000 2.168 54 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 54 K C 1.111 177.713 176.600 0.004 0.000 1.049 54 K CA 0.658 56.948 56.287 0.005 0.000 0.974 54 K CB -0.483 32.025 32.500 0.013 0.000 0.792 54 K HN 0.295 nan 8.250 nan 0.000 0.463 55 C N 1.477 120.780 119.300 0.005 0.000 2.767 55 C HA 0.326 4.786 4.460 -0.000 0.000 0.353 55 C C 1.113 176.101 174.990 -0.002 0.000 1.376 55 C CA -1.411 57.611 59.018 0.007 0.000 2.284 55 C CB -0.649 27.099 27.740 0.013 0.000 2.535 55 C HN 0.496 nan 8.230 nan 0.000 0.745 56 M N 0.465 120.066 119.600 0.002 0.000 2.255 56 M HA 0.377 4.857 4.480 -0.000 0.000 0.336 56 M C -1.878 174.407 176.300 -0.026 0.000 1.135 56 M CA -1.141 54.154 55.300 -0.008 0.000 1.145 56 M CB -0.217 32.383 32.600 0.002 0.000 1.473 56 M HN 0.315 nan 8.290 nan 0.000 0.462 57 P HA -0.247 nan 4.420 nan 0.000 0.218 57 P C 0.802 178.044 177.300 -0.097 0.000 1.165 57 P CA 2.065 65.125 63.100 -0.066 0.000 0.922 57 P CB -0.093 31.570 31.700 -0.062 0.000 0.794 58 K N -0.893 119.466 120.400 -0.069 0.000 2.173 58 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 58 K C 1.846 178.370 176.600 -0.126 0.000 1.046 58 K CA 1.487 57.732 56.287 -0.070 0.000 0.929 58 K CB -0.315 32.190 32.500 0.008 0.000 0.720 58 K HN 0.426 nan 8.250 nan 0.000 0.453 59 Q N -0.495 119.258 119.800 -0.079 0.000 2.247 59 Q HA 0.091 4.430 4.340 -0.000 0.000 0.211 59 Q C 1.067 176.977 176.000 -0.150 0.000 0.861 59 Q CA -0.081 55.688 55.803 -0.058 0.000 0.949 59 Q CB 0.614 29.422 28.738 0.117 0.000 1.115 59 Q HN 0.180 nan 8.270 nan 0.000 0.507 60 K N 0.597 120.899 120.400 -0.164 0.000 2.211 60 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 60 K C 1.827 178.350 176.600 -0.128 0.000 1.050 60 K CA 0.675 56.899 56.287 -0.104 0.000 0.945 60 K CB 0.065 32.534 32.500 -0.051 0.000 0.732 60 K HN 0.091 nan 8.250 nan 0.000 0.451 61 L N 0.328 121.325 121.223 -0.376 0.000 2.056 61 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 61 L C 1.791 178.282 176.870 -0.632 0.000 1.078 61 L CA 1.717 56.234 54.840 -0.537 0.000 0.749 61 L CB -0.408 41.154 42.059 -0.828 0.000 0.901 61 L HN 0.095 nan 8.230 nan 0.000 0.433 62 Y N -0.293 119.841 120.300 -0.277 0.000 2.352 62 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 62 Y C 2.532 178.396 175.900 -0.059 0.000 1.136 62 Y CA 0.578 58.547 58.100 -0.218 0.000 1.227 62 Y CB -1.479 36.901 38.460 -0.133 0.000 0.991 62 Y HN 0.284 nan 8.280 nan 0.000 0.545 63 A N -0.665 122.177 122.820 0.036 0.000 1.968 63 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 63 A C 1.885 179.487 177.584 0.030 0.000 1.169 63 A CA 0.992 53.041 52.037 0.019 0.000 0.638 63 A CB -1.068 17.905 19.000 -0.045 0.000 0.812 63 A HN 0.364 nan 8.150 nan 0.000 0.446 64 F N -1.379 118.577 119.950 0.010 0.000 2.325 64 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 64 F C 1.991 177.961 175.800 0.284 0.000 1.090 64 F CA 0.796 58.863 58.000 0.111 0.000 1.392 64 F CB -0.221 38.831 39.000 0.086 0.000 1.053 64 F HN 0.295 nan 8.300 nan 0.000 0.521 65 Y N -0.642 119.825 120.300 0.279 0.000 2.314 65 Y HA -0.002 4.548 4.550 0.001 0.000 0.293 65 Y C 2.431 178.414 175.900 0.137 0.000 1.129 65 Y CA 0.380 58.605 58.100 0.208 0.000 1.201 65 Y CB -1.427 37.139 38.460 0.176 0.000 0.999 65 Y HN 0.024 nan 8.280 nan 0.000 0.541 66 A N -0.021 122.950 122.820 0.252 0.000 1.898 66 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 66 A C 2.373 180.015 177.584 0.095 0.000 1.181 66 A CA 1.216 53.325 52.037 0.120 0.000 0.620 66 A CB -1.032 18.005 19.000 0.061 0.000 0.819 66 A HN 0.459 nan 8.150 nan 0.000 0.442 67 L N -0.331 120.926 121.223 0.058 0.000 2.017 67 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 67 L C 2.197 179.077 176.870 0.016 0.000 1.073 67 L CA 2.579 57.315 54.840 -0.172 0.000 0.745 67 L CB -0.387 41.426 42.059 -0.409 0.000 0.894 67 L HN 0.515 nan 8.230 nan 0.000 0.432 68 D N -1.024 119.529 120.400 0.255 0.000 2.092 68 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 68 D C 2.308 178.715 176.300 0.178 0.000 0.994 68 D CA 1.623 55.833 54.000 0.350 0.000 0.828 68 D CB -0.035 41.050 40.800 0.476 0.000 0.963 68 D HN 0.348 nan 8.370 nan 0.000 0.450 69 S N -1.040 114.734 115.700 0.123 0.000 2.370 69 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 69 S C 2.134 176.751 174.600 0.029 0.000 1.033 69 S CA 1.101 59.335 58.200 0.057 0.000 1.011 69 S CB -0.483 62.737 63.200 0.032 0.000 0.852 69 S HN 0.352 nan 8.310 nan 0.000 0.457 70 I N 0.810 121.393 120.570 0.021 0.000 2.179 70 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 70 I C 2.491 178.617 176.117 0.015 0.000 1.088 70 I CA 1.110 62.391 61.300 -0.032 0.000 1.357 70 I CB -0.481 37.479 38.000 -0.067 0.000 1.051 70 I HN 0.436 nan 8.210 nan 0.000 0.409 71 C N 0.608 119.945 119.300 0.061 0.000 2.440 71 C HA -0.115 4.345 4.460 -0.000 0.000 0.278 71 C C 2.693 177.660 174.990 -0.039 0.000 1.295 71 C CA 0.691 59.729 59.018 0.032 0.000 1.738 71 C CB -0.922 26.782 27.740 -0.060 0.000 1.987 71 C HN 0.419 nan 8.230 nan 0.000 0.492 72 K N 0.689 121.078 120.400 -0.018 0.000 2.155 72 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 72 K C 1.381 177.978 176.600 -0.005 0.000 1.052 72 K CA 1.328 57.605 56.287 -0.017 0.000 0.948 72 K CB -0.182 32.331 32.500 0.022 0.000 0.728 72 K HN 0.607 nan 8.250 nan 0.000 0.448 73 N N -0.589 118.114 118.700 0.006 0.000 2.415 73 N HA -0.031 4.708 4.740 -0.000 0.000 0.174 73 N C 1.386 176.908 175.510 0.021 0.000 1.048 73 N CA 0.148 53.202 53.050 0.008 0.000 0.895 73 N CB 0.655 39.145 38.487 0.004 0.000 1.036 73 N HN -0.133 nan 8.380 nan 0.000 0.449 74 V N -0.407 119.528 119.914 0.035 0.000 2.581 74 V HA 0.354 4.474 4.120 -0.000 0.000 0.240 74 V C 1.418 177.572 176.094 0.100 0.000 1.054 74 V CA 1.117 63.465 62.300 0.081 0.000 1.076 74 V CB -0.528 31.359 31.823 0.107 0.000 0.748 74 V HN 0.475 nan 8.190 nan 0.000 0.474 75 G N 0.262 109.123 108.800 0.102 0.000 2.503 75 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 75 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 75 G C 0.221 175.184 174.900 0.105 0.000 1.179 75 G CA 0.071 45.207 45.100 0.060 0.000 0.944 75 G HN 0.703 nan 8.290 nan 0.000 0.580 76 S N 2.089 117.795 115.700 0.010 0.000 2.579 76 S HA 0.485 4.955 4.470 -0.000 0.000 0.275 76 S C -0.302 174.227 174.600 -0.119 0.000 1.345 76 S CA 0.214 58.365 58.200 -0.082 0.000 1.031 76 S CB 1.109 64.245 63.200 -0.108 0.000 0.892 76 S HN 0.657 nan 8.310 nan 0.000 0.529 77 P HA 0.096 nan 4.420 nan 0.000 0.255 77 P C 0.349 177.195 177.300 -0.756 0.000 1.248 77 P CA 0.271 62.972 63.100 -0.665 0.000 0.807 77 P CB -0.067 31.075 31.700 -0.930 0.000 1.150 78 Y N 1.708 121.889 120.300 -0.199 0.000 2.207 78 Y HA -0.201 4.348 4.550 -0.001 0.000 0.287 78 Y C 2.824 178.839 175.900 0.192 0.000 1.156 78 Y CA 2.254 60.374 58.100 0.034 0.000 1.182 78 Y CB -1.861 36.750 38.460 0.251 0.000 0.979 78 Y HN 0.086 nan 8.280 nan 0.000 0.521 79 T N -1.663 113.023 114.554 0.219 0.000 2.788 79 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 79 T C 1.859 176.683 174.700 0.206 0.000 1.044 79 T CA 1.597 63.804 62.100 0.179 0.000 1.139 79 T CB -0.762 68.067 68.868 -0.065 0.000 0.867 79 T HN 0.336 nan 8.240 nan 0.000 0.454 80 I N -0.240 120.326 120.570 -0.008 0.000 2.163 80 I HA -0.091 4.079 4.170 -0.000 0.000 0.240 80 I C 2.529 178.703 176.117 0.096 0.000 1.081 80 I CA 1.352 62.635 61.300 -0.028 0.000 1.353 80 I CB -0.493 37.376 38.000 -0.219 0.000 1.054 80 I HN 0.115 nan 8.210 nan 0.000 0.407 81 Y N 0.346 120.637 120.300 -0.014 0.000 2.181 81 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 81 Y C 2.369 178.236 175.900 -0.055 0.000 1.146 81 Y CA 0.876 58.910 58.100 -0.108 0.000 1.164 81 Y CB -1.304 36.987 38.460 -0.282 0.000 0.982 81 Y HN 0.056 nan 8.280 nan 0.000 0.515 82 F N -0.454 119.653 119.950 0.262 0.000 2.365 82 F HA -0.120 4.407 4.527 -0.001 0.000 0.300 82 F C 2.427 178.243 175.800 0.028 0.000 1.090 82 F CA 1.019 59.112 58.000 0.156 0.000 1.408 82 F CB -0.749 38.374 39.000 0.205 0.000 1.060 82 F HN -0.122 nan 8.300 nan 0.000 0.534 83 S N -0.226 115.623 115.700 0.248 0.000 2.419 83 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 83 S C 2.072 176.724 174.600 0.086 0.000 1.016 83 S CA 0.932 59.196 58.200 0.108 0.000 0.974 83 S CB -0.187 63.121 63.200 0.180 0.000 0.786 83 S HN 0.372 nan 8.310 nan 0.000 0.492 84 R N 1.624 122.188 120.500 0.108 0.000 2.070 84 R HA 0.052 4.392 4.340 -0.000 0.000 0.233 84 R C 1.168 177.521 176.300 0.087 0.000 1.137 84 R CA 1.362 57.512 56.100 0.083 0.000 0.945 84 R CB -0.209 30.129 30.300 0.063 0.000 0.845 84 R HN 0.289 nan 8.270 nan 0.000 0.430 85 N N 0.282 119.040 118.700 0.096 0.000 2.230 85 N HA 0.009 4.748 4.740 -0.000 0.000 0.202 85 N C 1.243 176.824 175.510 0.117 0.000 1.119 85 N CA 0.020 53.127 53.050 0.096 0.000 0.851 85 N CB 0.509 39.042 38.487 0.077 0.000 0.990 85 N HN 0.048 nan 8.380 nan 0.000 0.497 86 L N 0.488 121.777 121.223 0.109 0.000 2.013 86 L HA -0.149 4.190 4.340 -0.000 0.000 0.212 86 L C 2.022 179.017 176.870 0.208 0.000 1.073 86 L CA 1.560 56.461 54.840 0.102 0.000 0.753 86 L CB -0.676 41.297 42.059 -0.142 0.000 0.890 86 L HN 0.061 nan 8.230 nan 0.000 0.432 87 F N 0.539 120.516 119.950 0.045 0.000 2.051 87 F HA -0.243 4.284 4.527 -0.000 0.000 0.296 87 F C 2.256 178.093 175.800 0.062 0.000 1.122 87 F CA 2.276 60.298 58.000 0.037 0.000 1.201 87 F CB -0.893 38.101 39.000 -0.010 0.000 0.978 87 F HN 0.269 nan 8.300 nan 0.000 0.472 88 N N 0.020 118.571 118.700 -0.248 0.000 2.069 88 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 88 N C 1.749 177.147 175.510 -0.187 0.000 1.031 88 N CA 1.356 54.200 53.050 -0.343 0.000 0.852 88 N CB -0.306 38.117 38.487 -0.107 0.000 1.018 88 N HN 0.183 nan 8.380 nan 0.000 0.423 89 L N 0.142 121.365 121.223 0.001 0.000 2.042 89 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 89 L C 2.093 179.114 176.870 0.251 0.000 1.076 89 L CA 1.551 56.453 54.840 0.104 0.000 0.749 89 L CB -0.996 41.138 42.059 0.125 0.000 0.893 89 L HN 0.260 nan 8.230 nan 0.000 0.432 90 Y N 0.260 120.681 120.300 0.202 0.000 2.200 90 Y HA -0.271 4.279 4.550 -0.000 0.000 0.290 90 Y C 2.713 178.582 175.900 -0.053 0.000 1.137 90 Y CA 2.138 60.331 58.100 0.155 0.000 1.163 90 Y CB -0.090 38.442 38.460 0.121 0.000 0.988 90 Y HN 0.139 nan 8.280 nan 0.000 0.518 91 K N 0.132 120.448 120.400 -0.140 0.000 2.001 91 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 91 K C 2.231 178.668 176.600 -0.271 0.000 1.048 91 K CA 1.622 57.606 56.287 -0.504 0.000 0.932 91 K CB -0.180 31.670 32.500 -1.084 0.000 0.715 91 K HN 0.256 nan 8.250 nan 0.000 0.437 92 R N -0.105 120.266 120.500 -0.215 0.000 2.105 92 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 92 R C 2.311 178.587 176.300 -0.040 0.000 1.135 92 R CA 1.798 57.833 56.100 -0.109 0.000 0.967 92 R CB -0.499 29.747 30.300 -0.090 0.000 0.861 92 R HN 0.289 nan 8.270 nan 0.000 0.442 93 T N 0.384 114.929 114.554 -0.014 0.000 2.737 93 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 93 T C 1.463 176.139 174.700 -0.040 0.000 1.038 93 T CA 1.178 63.276 62.100 -0.004 0.000 1.144 93 T CB -0.379 68.541 68.868 0.087 0.000 0.866 93 T HN 0.285 nan 8.240 nan 0.000 0.434 94 Y N 1.662 121.852 120.300 -0.183 0.000 2.165 94 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 94 Y C 1.914 177.805 175.900 -0.015 0.000 1.155 94 Y CA 1.199 59.225 58.100 -0.123 0.000 1.164 94 Y CB -0.412 38.052 38.460 0.007 0.000 0.978 94 Y HN 0.131 nan 8.280 nan 0.000 0.513 95 L N -0.409 120.940 121.223 0.210 0.000 2.376 95 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 95 L C 1.547 178.427 176.870 0.017 0.000 1.133 95 L CA 0.631 55.558 54.840 0.144 0.000 0.816 95 L CB -0.219 41.914 42.059 0.123 0.000 0.933 95 L HN 0.302 nan 8.230 nan 0.000 0.449 96 L N -0.796 120.411 121.223 -0.026 0.000 2.640 96 L HA 0.152 4.491 4.340 -0.000 0.000 0.230 96 L C 0.522 177.344 176.870 -0.079 0.000 1.123 96 L CA -0.271 54.543 54.840 -0.044 0.000 0.900 96 L CB 0.513 42.551 42.059 -0.035 0.000 1.146 96 L HN 0.057 nan 8.230 nan 0.000 0.484 97 V N -3.625 116.211 119.914 -0.130 0.000 3.096 97 V HA 0.505 4.625 4.120 -0.000 0.000 0.319 97 V C -0.488 175.497 176.094 -0.182 0.000 1.103 97 V CA -1.099 61.105 62.300 -0.159 0.000 1.016 97 V CB 1.587 33.290 31.823 -0.200 0.000 1.090 97 V HN 0.221 nan 8.190 nan 0.000 0.449 98 D N 0.839 121.146 120.400 -0.156 0.000 2.398 98 D HA 0.186 4.826 4.640 -0.000 0.000 0.247 98 D C 0.794 176.986 176.300 -0.181 0.000 1.227 98 D CA -0.337 53.579 54.000 -0.139 0.000 0.980 98 D CB 0.174 40.917 40.800 -0.094 0.000 1.106 98 D HN 0.434 nan 8.370 nan 0.000 0.493 99 N N -0.327 118.289 118.700 -0.140 0.000 2.166 99 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 99 N C 1.652 177.091 175.510 -0.118 0.000 1.019 99 N CA 1.377 54.344 53.050 -0.138 0.000 0.856 99 N CB -0.588 37.849 38.487 -0.084 0.000 0.993 99 N HN 0.517 nan 8.380 nan 0.000 0.426 100 T N 0.795 115.296 114.554 -0.088 0.000 2.708 100 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 100 T C 1.919 176.568 174.700 -0.084 0.000 1.037 100 T CA 1.603 63.665 62.100 -0.063 0.000 1.146 100 T CB -0.472 68.372 68.868 -0.040 0.000 0.865 100 T HN 0.321 nan 8.240 nan 0.000 0.435 101 T N 1.855 116.334 114.554 -0.125 0.000 2.867 101 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 101 T C 2.105 176.683 174.700 -0.203 0.000 1.057 101 T CA 0.816 62.817 62.100 -0.165 0.000 1.136 101 T CB -0.127 68.619 68.868 -0.203 0.000 0.874 101 T HN 0.376 nan 8.240 nan 0.000 0.466 102 R N 0.704 121.046 120.500 -0.262 0.000 2.092 102 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 102 R C 2.720 178.961 176.300 -0.098 0.000 1.119 102 R CA 1.533 57.425 56.100 -0.346 0.000 0.970 102 R CB -0.686 29.268 30.300 -0.576 0.000 0.864 102 R HN 0.315 nan 8.270 nan 0.000 0.440 103 T N 1.220 115.735 114.554 -0.066 0.000 2.746 103 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 103 T C 1.616 176.323 174.700 0.012 0.000 1.039 103 T CA 1.325 63.422 62.100 -0.004 0.000 1.142 103 T CB -0.036 68.826 68.868 -0.009 0.000 0.866 103 T HN 0.282 nan 8.240 nan 0.000 0.444 104 K N 0.631 121.028 120.400 -0.006 0.000 2.155 104 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 104 K C 2.169 178.779 176.600 0.016 0.000 1.052 104 K CA 0.677 56.982 56.287 0.030 0.000 0.948 104 K CB -0.244 32.293 32.500 0.062 0.000 0.728 104 K HN 0.279 nan 8.250 nan 0.000 0.448 105 L N 0.801 121.998 121.223 -0.043 0.000 2.201 105 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 105 L C 2.114 179.026 176.870 0.070 0.000 1.105 105 L CA 0.931 55.718 54.840 -0.087 0.000 0.775 105 L CB -0.240 41.684 42.059 -0.226 0.000 0.913 105 L HN 0.184 nan 8.230 nan 0.000 0.440 106 I N -0.643 119.995 120.570 0.114 0.000 2.406 106 I HA -0.196 3.973 4.170 -0.000 0.000 0.249 106 I C 2.074 178.257 176.117 0.110 0.000 1.122 106 I CA 0.687 62.085 61.300 0.164 0.000 1.431 106 I CB -0.311 37.773 38.000 0.142 0.000 1.087 106 I HN 0.300 nan 8.210 nan 0.000 0.424 107 N N 0.938 119.659 118.700 0.036 0.000 2.188 107 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 107 N C 1.886 177.334 175.510 -0.102 0.000 1.018 107 N CA 1.322 54.365 53.050 -0.012 0.000 0.858 107 N CB -0.282 38.201 38.487 -0.006 0.000 0.989 107 N HN 0.363 nan 8.380 nan 0.000 0.426 108 M N -0.143 119.365 119.600 -0.154 0.000 2.108 108 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 108 M C 2.019 177.835 176.300 -0.806 0.000 1.066 108 M CA 1.456 56.528 55.300 -0.380 0.000 1.107 108 M CB -0.186 32.230 32.600 -0.307 0.000 1.356 108 M HN 0.041 nan 8.290 nan 0.000 0.406 109 F N 1.232 120.728 119.950 -0.757 0.000 2.134 109 F HA -0.191 4.336 4.527 0.001 0.000 0.299 109 F C 1.921 177.587 175.800 -0.223 0.000 1.097 109 F CA 1.863 59.479 58.000 -0.641 0.000 1.264 109 F CB -0.380 38.437 39.000 -0.306 0.000 1.001 109 F HN 0.086 nan 8.300 nan 0.000 0.479 110 K N -0.218 119.984 120.400 -0.330 0.000 2.063 110 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 110 K C 1.818 178.270 176.600 -0.246 0.000 1.048 110 K CA 1.377 57.477 56.287 -0.313 0.000 0.928 110 K CB -0.416 32.025 32.500 -0.097 0.000 0.713 110 K HN 0.227 nan 8.250 nan 0.000 0.442 111 L N -0.268 120.840 121.223 -0.190 0.000 2.291 111 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 111 L C 1.642 178.544 176.870 0.055 0.000 1.120 111 L CA 1.193 55.988 54.840 -0.075 0.000 0.799 111 L CB -0.860 41.163 42.059 -0.060 0.000 0.925 111 L HN 0.310 nan 8.230 nan 0.000 0.446 112 W N -0.506 120.726 121.300 -0.114 0.000 2.699 112 W HA 0.010 4.669 4.660 -0.001 0.000 0.249 112 W C 2.048 178.485 176.519 -0.137 0.000 1.280 112 W CA 0.285 57.587 57.345 -0.072 0.000 1.345 112 W CB -0.726 28.781 29.460 0.079 0.000 1.128 112 W HN 0.169 nan 8.180 nan 0.000 0.642 113 L N -0.266 120.947 121.223 -0.016 0.000 2.270 113 L HA -0.012 4.327 4.340 -0.000 0.000 0.210 113 L C 0.728 177.579 176.870 -0.032 0.000 1.104 113 L CA 1.001 55.800 54.840 -0.068 0.000 0.804 113 L CB -0.467 41.491 42.059 -0.169 0.000 0.937 113 L HN -0.156 nan 8.230 nan 0.000 0.450 114 N N -0.015 118.673 118.700 -0.021 0.000 2.697 114 N HA 0.159 4.899 4.740 -0.000 0.000 0.253 114 N C -2.729 172.777 175.510 -0.007 0.000 1.604 114 N CA -1.453 51.587 53.050 -0.017 0.000 0.772 114 N CB 0.876 39.350 38.487 -0.023 0.000 1.267 114 N HN -0.147 nan 8.380 nan 0.000 0.510 115 P HA 0.188 nan 4.420 nan 0.000 0.271 115 P C -0.507 176.788 177.300 -0.007 0.000 1.216 115 P CA 0.364 63.469 63.100 0.008 0.000 0.771 115 P CB 0.420 32.119 31.700 -0.001 0.000 0.864 116 N N 1.121 119.819 118.700 -0.003 0.000 2.681 116 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 116 N C 0.014 175.518 175.510 -0.010 0.000 1.133 116 N CA 0.985 54.030 53.050 -0.008 0.000 0.732 116 N CB -1.498 36.983 38.487 -0.010 0.000 1.107 116 N HN 0.599 nan 8.380 nan 0.000 0.559 117 D N -1.781 118.613 120.400 -0.010 0.000 2.751 117 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 117 D C 1.021 177.314 176.300 -0.012 0.000 1.149 117 D CA 1.683 55.676 54.000 -0.011 0.000 0.682 117 D CB -0.992 39.802 40.800 -0.010 0.000 1.068 117 D HN 0.631 nan 8.370 nan 0.000 0.429 118 T N -3.940 110.605 114.554 -0.015 0.000 3.067 118 T HA 0.341 4.691 4.350 -0.000 0.000 0.257 118 T C 1.958 176.648 174.700 -0.015 0.000 1.105 118 T CA 0.850 62.941 62.100 -0.016 0.000 1.104 118 T CB 0.291 69.147 68.868 -0.021 0.000 0.925 118 T HN 1.111 nan 8.240 nan 0.000 0.498 119 G N 1.243 110.034 108.800 -0.016 0.000 2.143 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 119 G C -0.160 174.731 174.900 -0.015 0.000 0.991 119 G CA 0.240 45.332 45.100 -0.014 0.000 0.689 119 G HN 0.647 nan 8.290 nan 0.000 0.522 120 L N 0.221 121.431 121.223 -0.020 0.000 2.376 120 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 120 L C -2.249 174.602 176.870 -0.032 0.000 0.987 120 L CA -2.339 52.487 54.840 -0.023 0.000 0.828 120 L CB 2.228 44.271 42.059 -0.027 0.000 1.249 120 L HN -0.182 nan 8.230 nan 0.000 0.409 121 P HA -0.085 nan 4.420 nan 0.000 0.263 121 P C 0.537 177.790 177.300 -0.079 0.000 1.175 121 P CA -0.120 62.968 63.100 -0.019 0.000 0.761 121 P CB 0.724 32.434 31.700 0.017 0.000 0.794 122 L N 4.062 125.195 121.223 -0.150 0.000 2.083 122 L HA 0.045 4.384 4.340 -0.000 0.000 0.209 122 L C 0.277 176.755 176.870 -0.655 0.000 1.083 122 L CA 1.771 56.351 54.840 -0.433 0.000 0.752 122 L CB -0.421 41.266 42.059 -0.621 0.000 0.899 122 L HN 0.199 nan 8.230 nan 0.000 0.433 123 F N -0.035 119.866 119.950 -0.083 0.000 2.467 123 F HA 0.426 4.954 4.527 0.001 0.000 0.336 123 F C 0.455 176.244 175.800 -0.019 0.000 1.123 123 F CA -1.026 56.933 58.000 -0.068 0.000 0.964 123 F CB 0.997 39.929 39.000 -0.114 0.000 1.136 123 F HN -0.121 nan 8.300 nan 0.000 0.447 124 E N 1.380 121.669 120.200 0.148 0.000 2.283 124 E HA 0.667 5.017 4.350 -0.000 0.000 0.271 124 E C 0.369 177.029 176.600 0.101 0.000 1.031 124 E CA -0.287 56.168 56.400 0.091 0.000 0.868 124 E CB 1.742 31.469 29.700 0.046 0.000 1.094 124 E HN 0.862 nan 8.360 nan 0.000 0.401 125 G N 0.697 109.539 108.800 0.070 0.000 2.384 125 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.204 125 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.204 125 G C 0.259 175.189 174.900 0.049 0.000 1.237 125 G CA -0.093 45.040 45.100 0.055 0.000 1.060 125 G HN 0.573 nan 8.290 nan 0.000 0.514 126 S N -0.174 115.543 115.700 0.028 0.000 2.556 126 S HA 0.551 5.021 4.470 -0.000 0.000 0.216 126 S C 2.247 176.842 174.600 -0.009 0.000 0.970 126 S CA 1.139 59.340 58.200 0.002 0.000 0.912 126 S CB 0.639 63.821 63.200 -0.030 0.000 0.790 126 S HN 2.058 nan 8.310 nan 0.000 0.504 127 A N 2.932 125.771 122.820 0.031 0.000 1.873 127 A HA 0.017 4.336 4.320 -0.000 0.000 0.218 127 A C 2.124 179.754 177.584 0.077 0.000 1.193 127 A CA 1.591 53.653 52.037 0.041 0.000 0.629 127 A CB -0.983 18.035 19.000 0.030 0.000 0.826 127 A HN 0.546 nan 8.150 nan 0.000 0.447 128 L N -0.194 121.122 121.223 0.154 0.000 2.131 128 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 128 L C 2.709 179.718 176.870 0.232 0.000 1.092 128 L CA 1.723 56.743 54.840 0.301 0.000 0.759 128 L CB -0.713 41.550 42.059 0.340 0.000 0.903 128 L HN 0.748 nan 8.230 nan 0.000 0.435 129 E N 0.516 120.779 120.200 0.104 0.000 2.072 129 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 129 E C 1.983 178.557 176.600 -0.045 0.000 0.985 129 E CA 0.878 57.307 56.400 0.048 0.000 0.801 129 E CB -0.190 29.518 29.700 0.012 0.000 0.750 129 E HN 0.379 nan 8.360 nan 0.000 0.452 130 K N 0.595 120.901 120.400 -0.157 0.000 2.097 130 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 130 K C 2.191 178.651 176.600 -0.235 0.000 1.049 130 K CA 1.482 57.528 56.287 -0.402 0.000 0.933 130 K CB -0.150 31.802 32.500 -0.914 0.000 0.717 130 K HN 0.214 nan 8.250 nan 0.000 0.442 131 I N 0.923 121.454 120.570 -0.064 0.000 2.252 131 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 131 I C 2.580 178.551 176.117 -0.243 0.000 1.102 131 I CA 1.145 62.409 61.300 -0.060 0.000 1.385 131 I CB -0.205 37.569 38.000 -0.377 0.000 1.064 131 I HN 0.262 nan 8.210 nan 0.000 0.414 132 E N 0.960 121.018 120.200 -0.236 0.000 2.085 132 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 132 E C 2.185 178.728 176.600 -0.095 0.000 0.994 132 E CA 1.450 57.748 56.400 -0.170 0.000 0.801 132 E CB 0.030 29.799 29.700 0.116 0.000 0.743 132 E HN 0.524 nan 8.360 nan 0.000 0.453 133 Q N -0.603 119.173 119.800 -0.040 0.000 2.119 133 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 133 Q C 2.021 178.032 176.000 0.018 0.000 0.972 133 Q CA 1.370 57.164 55.803 -0.016 0.000 0.847 133 Q CB -0.229 28.497 28.738 -0.019 0.000 0.903 133 Q HN 0.347 nan 8.270 nan 0.000 0.433 134 F N 1.155 121.060 119.950 -0.074 0.000 2.146 134 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 134 F C 1.605 177.320 175.800 -0.143 0.000 1.096 134 F CA 1.161 59.134 58.000 -0.045 0.000 1.275 134 F CB -0.162 38.879 39.000 0.067 0.000 1.008 134 F HN -0.055 nan 8.300 nan 0.000 0.480 135 L N -0.074 120.864 121.223 -0.475 0.000 2.093 135 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 135 L C 2.501 179.160 176.870 -0.351 0.000 1.085 135 L CA 1.173 55.668 54.840 -0.574 0.000 0.755 135 L CB -0.683 41.131 42.059 -0.408 0.000 0.904 135 L HN 0.163 nan 8.230 nan 0.000 0.435 136 I N -0.100 120.343 120.570 -0.212 0.000 2.361 136 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 136 I C 2.344 178.386 176.117 -0.125 0.000 1.133 136 I CA 1.445 62.671 61.300 -0.124 0.000 1.413 136 I CB -0.170 37.790 38.000 -0.066 0.000 1.073 136 I HN 0.250 nan 8.210 nan 0.000 0.424 137 K N 0.551 120.859 120.400 -0.154 0.000 2.166 137 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 137 K C 2.175 178.675 176.600 -0.166 0.000 1.052 137 K CA 0.974 57.194 56.287 -0.113 0.000 0.969 137 K CB -0.046 32.426 32.500 -0.046 0.000 0.761 137 K HN 0.195 nan 8.250 nan 0.000 0.459 138 A N 1.196 123.801 122.820 -0.358 0.000 2.016 138 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 138 A C 1.275 178.738 177.584 -0.202 0.000 1.162 138 A CA 0.417 52.229 52.037 -0.375 0.000 0.662 138 A CB -0.050 18.387 19.000 -0.939 0.000 0.812 138 A HN 0.160 nan 8.150 nan 0.000 0.450 139 S N 0.102 115.683 115.700 -0.197 0.000 2.488 139 S HA 0.538 5.008 4.470 -0.000 0.000 0.278 139 S C -0.158 174.409 174.600 -0.054 0.000 1.259 139 S CA 0.251 58.396 58.200 -0.093 0.000 1.061 139 S CB 0.082 63.230 63.200 -0.087 0.000 0.910 139 S HN 1.107 nan 8.310 nan 0.000 0.491 140 A N 3.413 126.218 122.820 -0.026 0.000 2.594 140 A HA 0.932 5.252 4.320 -0.000 0.000 0.295 140 A C -0.652 176.927 177.584 -0.008 0.000 1.071 140 A CA -0.158 51.869 52.037 -0.017 0.000 0.685 140 A CB 1.247 20.239 19.000 -0.013 0.000 1.285 140 A HN 1.502 nan 8.150 nan 0.000 0.405 141 A N 0.000 122.816 122.820 -0.006 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 141 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486