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 2pzv_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.505 175.510 -0.008 0.000 1.280 2 N CA 0.000 53.063 53.050 0.022 0.000 0.885 2 N CB 0.000 38.492 38.487 0.008 0.000 1.341 3 L N 3.644 124.849 121.223 -0.029 0.000 2.513 3 L HA 0.311 4.804 4.340 0.256 0.000 0.272 3 L C -2.004 174.843 176.870 -0.039 0.000 1.187 3 L CA -0.513 54.312 54.840 -0.026 0.000 0.895 3 L CB -0.126 41.921 42.059 -0.020 0.000 1.147 3 L HN 0.363 nan 8.230 nan 0.000 0.483 4 P HA 0.189 nan 4.420 nan 0.000 0.280 4 P C -0.665 176.587 177.300 -0.081 0.000 1.244 4 P CA -0.461 62.560 63.100 -0.132 0.000 0.784 4 P CB 0.556 32.066 31.700 -0.316 0.000 0.913 5 T N -0.438 114.082 114.554 -0.057 0.000 2.701 5 T HA 0.242 4.745 4.350 0.256 0.000 0.303 5 T C 1.625 176.295 174.700 -0.050 0.000 1.030 5 T CA 0.067 62.161 62.100 -0.011 0.000 1.010 5 T CB 0.073 68.943 68.868 0.003 0.000 1.007 5 T HN 0.401 nan 8.240 nan 0.000 0.532 6 A N 0.346 123.148 122.820 -0.029 0.000 1.908 6 A HA -0.150 4.324 4.320 0.256 0.000 0.218 6 A C 2.518 180.045 177.584 -0.094 0.000 1.181 6 A CA 1.803 53.767 52.037 -0.122 0.000 0.627 6 A CB -1.122 17.726 19.000 -0.253 0.000 0.818 6 A HN 0.923 nan 8.150 nan 0.000 0.445 7 Q N -0.700 119.067 119.800 -0.055 0.000 2.084 7 Q HA -0.223 4.270 4.340 0.256 0.000 0.202 7 Q C 1.981 177.930 176.000 -0.085 0.000 0.978 7 Q CA 1.712 57.482 55.803 -0.055 0.000 0.844 7 Q CB -0.216 28.504 28.738 -0.030 0.000 0.898 7 Q HN 0.792 nan 8.270 nan 0.000 0.426 8 E N -0.057 120.080 120.200 -0.105 0.000 2.106 8 E HA -0.130 4.374 4.350 0.256 0.000 0.192 8 E C 2.103 178.553 176.600 -0.249 0.000 0.984 8 E CA 0.957 57.266 56.400 -0.152 0.000 0.806 8 E CB 0.104 29.715 29.700 -0.148 0.000 0.750 8 E HN 0.098 nan 8.360 nan 0.000 0.458 9 V N 1.519 121.267 119.914 -0.277 0.000 2.343 9 V HA -0.304 3.969 4.120 0.256 0.000 0.247 9 V C 2.283 178.261 176.094 -0.194 0.000 1.051 9 V CA 1.822 63.908 62.300 -0.356 0.000 1.036 9 V CB -0.510 31.181 31.823 -0.220 0.000 0.654 9 V HN 0.281 nan 8.190 nan 0.000 0.451 10 Q N -0.096 119.632 119.800 -0.119 0.000 2.096 10 Q HA -0.178 4.316 4.340 0.256 0.000 0.204 10 Q C 2.385 178.347 176.000 -0.062 0.000 0.982 10 Q CA 1.813 57.577 55.803 -0.066 0.000 0.850 10 Q CB -0.559 28.149 28.738 -0.049 0.000 0.901 10 Q HN 0.734 nan 8.270 nan 0.000 0.422 11 G N 0.742 109.491 108.800 -0.086 0.000 2.402 11 G HA2 -0.203 3.911 3.960 0.256 0.000 0.216 11 G HA3 -0.203 3.911 3.960 0.256 0.000 0.216 11 G C 1.416 176.274 174.900 -0.070 0.000 1.162 11 G CA 0.435 45.493 45.100 -0.070 0.000 0.777 11 G HN 0.155 nan 8.290 nan 0.000 0.539 12 L N 0.075 121.217 121.223 -0.135 0.000 2.056 12 L HA -0.047 4.447 4.340 0.256 0.000 0.207 12 L C 3.126 180.017 176.870 0.035 0.000 1.078 12 L CA 0.746 55.523 54.840 -0.105 0.000 0.749 12 L CB -0.297 41.550 42.059 -0.352 0.000 0.901 12 L HN 0.138 nan 8.230 nan 0.000 0.433 13 M N -0.520 119.103 119.600 0.038 0.000 2.108 13 M HA -0.188 4.445 4.480 0.256 0.000 0.261 13 M C 2.570 178.920 176.300 0.084 0.000 1.066 13 M CA 1.996 57.356 55.300 0.101 0.000 1.107 13 M CB -1.198 31.448 32.600 0.075 0.000 1.356 13 M HN 0.321 nan 8.290 nan 0.000 0.406 14 A N -0.031 122.810 122.820 0.034 0.000 1.930 14 A HA -0.191 4.282 4.320 0.256 0.000 0.217 14 A C 2.296 179.886 177.584 0.011 0.000 1.175 14 A CA 1.904 53.951 52.037 0.017 0.000 0.627 14 A CB -0.673 18.327 19.000 -0.000 0.000 0.815 14 A HN 0.472 nan 8.150 nan 0.000 0.443 15 R N -1.727 118.784 120.500 0.019 0.000 2.075 15 R HA -0.178 4.316 4.340 0.256 0.000 0.232 15 R C 2.006 178.312 176.300 0.011 0.000 1.126 15 R CA 1.865 57.968 56.100 0.006 0.000 0.963 15 R CB -0.712 29.593 30.300 0.008 0.000 0.858 15 R HN 0.575 nan 8.270 nan 0.000 0.435 16 Y N 0.726 120.985 120.300 -0.069 0.000 2.114 16 Y HA -0.265 4.479 4.550 0.322 0.000 0.282 16 Y C 1.762 177.583 175.900 -0.132 0.000 1.165 16 Y CA 1.865 59.906 58.100 -0.098 0.000 1.148 16 Y CB -0.100 38.303 38.460 -0.096 0.000 0.972 16 Y HN 0.056 nan 8.280 nan 0.000 0.504 17 I N 0.543 121.042 120.570 -0.118 0.000 2.226 17 I HA -0.243 4.081 4.170 0.256 0.000 0.245 17 I C 2.235 178.230 176.117 -0.203 0.000 1.100 17 I CA 1.398 62.550 61.300 -0.245 0.000 1.374 17 I CB -1.337 36.574 38.000 -0.149 0.000 1.057 17 I HN 0.327 nan 8.210 nan 0.000 0.413 18 E N 0.832 120.956 120.200 -0.128 0.000 2.118 18 E HA -0.166 4.337 4.350 0.256 0.000 0.195 18 E C 2.410 178.931 176.600 -0.132 0.000 0.992 18 E CA 1.033 57.372 56.400 -0.102 0.000 0.804 18 E CB -0.285 29.377 29.700 -0.064 0.000 0.741 18 E HN 0.498 nan 8.360 nan 0.000 0.458 19 L N -0.072 121.039 121.223 -0.187 0.000 2.131 19 L HA -0.093 4.401 4.340 0.256 0.000 0.206 19 L C 2.487 179.209 176.870 -0.247 0.000 1.087 19 L CA 0.440 55.161 54.840 -0.198 0.000 0.767 19 L CB -0.384 41.551 42.059 -0.208 0.000 0.917 19 L HN -0.033 nan 8.230 nan 0.000 0.441 20 V N 0.224 119.912 119.914 -0.377 0.000 2.343 20 V HA -0.318 3.955 4.120 0.256 0.000 0.247 20 V C 2.191 178.199 176.094 -0.143 0.000 1.051 20 V CA 2.203 64.329 62.300 -0.291 0.000 1.036 20 V CB -0.490 31.104 31.823 -0.381 0.000 0.654 20 V HN 0.476 nan 8.190 nan 0.000 0.451 21 D N 0.347 120.670 120.400 -0.129 0.000 2.144 21 D HA -0.158 4.635 4.640 0.256 0.000 0.199 21 D C 1.938 178.206 176.300 -0.054 0.000 0.984 21 D CA 1.746 55.706 54.000 -0.066 0.000 0.834 21 D CB -0.004 40.763 40.800 -0.054 0.000 0.955 21 D HN 0.411 nan 8.370 nan 0.000 0.465 22 V N -3.509 116.365 119.914 -0.067 0.000 3.052 22 V HA 0.380 4.654 4.120 0.256 0.000 0.254 22 V C 1.585 177.652 176.094 -0.047 0.000 1.100 22 V CA 0.774 63.045 62.300 -0.049 0.000 1.112 22 V CB -0.348 31.448 31.823 -0.046 0.000 0.738 22 V HN 0.306 nan 8.190 nan 0.000 0.469 23 G N 0.749 109.511 108.800 -0.064 0.000 2.165 23 G HA2 -0.228 3.885 3.960 0.256 0.000 0.226 23 G HA3 -0.228 3.885 3.960 0.256 0.000 0.226 23 G C -0.139 174.732 174.900 -0.049 0.000 1.035 23 G CA 0.274 45.345 45.100 -0.049 0.000 0.744 23 G HN 0.646 nan 8.290 nan 0.000 0.501 24 D N 0.364 120.722 120.400 -0.070 0.000 2.483 24 D HA 0.360 5.153 4.640 0.256 0.000 0.220 24 D C 1.861 178.120 176.300 -0.067 0.000 1.173 24 D CA -0.526 53.440 54.000 -0.056 0.000 0.964 24 D CB -0.149 40.618 40.800 -0.055 0.000 1.046 24 D HN 0.334 nan 8.370 nan 0.000 0.517 25 I N 1.987 122.534 120.570 -0.038 0.000 2.208 25 I HA -0.269 4.055 4.170 0.256 0.000 0.245 25 I C 2.069 178.177 176.117 -0.015 0.000 1.097 25 I CA 1.055 62.340 61.300 -0.025 0.000 1.363 25 I CB 0.062 38.081 38.000 0.032 0.000 1.051 25 I HN 0.361 nan 8.210 nan 0.000 0.413 26 E N 0.758 120.957 120.200 -0.001 0.000 2.150 26 E HA -0.175 4.328 4.350 0.256 0.000 0.193 26 E C 2.319 178.924 176.600 0.008 0.000 0.985 26 E CA 1.161 57.568 56.400 0.013 0.000 0.814 26 E CB -0.155 29.553 29.700 0.014 0.000 0.752 26 E HN 0.534 nan 8.360 nan 0.000 0.466 27 A N 0.975 123.786 122.820 -0.014 0.000 1.929 27 A HA -0.104 4.369 4.320 0.256 0.000 0.216 27 A C 2.127 179.702 177.584 -0.015 0.000 1.176 27 A CA 0.763 52.791 52.037 -0.014 0.000 0.628 27 A CB -0.396 18.585 19.000 -0.032 0.000 0.816 27 A HN 0.105 nan 8.150 nan 0.000 0.444 28 I N -0.424 120.106 120.570 -0.066 0.000 2.179 28 I HA -0.199 4.125 4.170 0.256 0.000 0.242 28 I C 2.280 178.458 176.117 0.101 0.000 1.088 28 I CA 1.038 62.287 61.300 -0.084 0.000 1.357 28 I CB -0.291 37.482 38.000 -0.379 0.000 1.051 28 I HN 0.130 nan 8.210 nan 0.000 0.409 29 V N 0.355 120.323 119.914 0.090 0.000 2.407 29 V HA -0.291 3.982 4.120 0.256 0.000 0.248 29 V C 2.439 178.665 176.094 0.221 0.000 1.055 29 V CA 1.806 64.226 62.300 0.200 0.000 1.049 29 V CB -0.652 31.238 31.823 0.113 0.000 0.662 29 V HN 0.436 nan 8.190 nan 0.000 0.455 30 Q N -0.192 119.684 119.800 0.128 0.000 2.226 30 Q HA -0.128 4.365 4.340 0.256 0.000 0.204 30 Q C 1.992 178.057 176.000 0.108 0.000 0.975 30 Q CA 1.696 57.561 55.803 0.103 0.000 0.866 30 Q CB -0.412 28.361 28.738 0.058 0.000 0.915 30 Q HN 0.600 nan 8.270 nan 0.000 0.440 31 M N -0.792 118.870 119.600 0.102 0.000 2.374 31 M HA -0.077 4.556 4.480 0.256 0.000 0.264 31 M C -0.241 176.035 176.300 -0.040 0.000 1.067 31 M CA 0.520 55.837 55.300 0.029 0.000 1.103 31 M CB 0.058 32.644 32.600 -0.023 0.000 1.402 31 M HN 0.054 nan 8.290 nan 0.000 0.444 32 Y N 0.130 120.471 120.300 0.068 0.000 2.307 32 Y HA 0.431 5.080 4.550 0.165 0.000 0.324 32 Y C 0.739 176.671 175.900 0.054 0.000 1.238 32 Y CA -1.181 56.946 58.100 0.045 0.000 1.280 32 Y CB 0.508 38.999 38.460 0.053 0.000 1.248 32 Y HN 0.033 nan 8.280 nan 0.000 0.508 33 A N 1.257 124.196 122.820 0.198 0.000 2.448 33 A HA 0.023 4.497 4.320 0.256 0.000 0.239 33 A C 1.026 178.701 177.584 0.152 0.000 1.080 33 A CA 0.090 52.221 52.037 0.156 0.000 0.779 33 A CB -0.222 18.855 19.000 0.130 0.000 1.026 33 A HN 0.961 nan 8.150 nan 0.000 0.499 34 D N -0.007 120.461 120.400 0.113 0.000 2.182 34 D HA -0.179 4.614 4.640 0.256 0.000 0.201 34 D C 0.436 176.785 176.300 0.082 0.000 0.986 34 D CA 1.493 55.546 54.000 0.090 0.000 0.847 34 D CB -0.003 40.836 40.800 0.065 0.000 0.942 34 D HN 0.568 nan 8.370 nan 0.000 0.467 35 D N -0.083 120.369 120.400 0.088 0.000 2.593 35 D HA 0.293 5.086 4.640 0.256 0.000 0.241 35 D C 0.199 176.553 176.300 0.090 0.000 1.257 35 D CA -0.625 53.427 54.000 0.087 0.000 0.828 35 D CB -0.319 40.530 40.800 0.081 0.000 1.049 35 D HN 0.325 nan 8.370 nan 0.000 0.490 36 A N 0.105 122.977 122.820 0.086 0.000 2.406 36 A HA 0.492 4.965 4.320 0.256 0.000 0.243 36 A C 0.383 177.952 177.584 -0.026 0.000 1.082 36 A CA 0.048 52.132 52.037 0.079 0.000 0.786 36 A CB 0.279 19.404 19.000 0.209 0.000 1.029 36 A HN 0.188 nan 8.150 nan 0.000 0.495 37 T N 0.671 115.181 114.554 -0.073 0.000 2.829 37 T HA 0.541 5.044 4.350 0.256 0.000 0.280 37 T C -0.751 173.840 174.700 -0.182 0.000 0.999 37 T CA -0.299 61.656 62.100 -0.243 0.000 0.983 37 T CB 1.324 70.049 68.868 -0.239 0.000 0.968 37 T HN 0.467 nan 8.240 nan 0.000 0.446 38 V N 3.220 122.966 119.914 -0.279 0.000 2.487 38 V HA 0.411 4.685 4.120 0.256 0.000 0.298 38 V C -0.326 175.599 176.094 -0.282 0.000 1.028 38 V CA -0.797 61.351 62.300 -0.254 0.000 0.860 38 V CB 1.885 33.470 31.823 -0.396 0.000 0.991 38 V HN 0.863 nan 8.190 nan 0.000 0.427 39 E N 4.028 124.120 120.200 -0.180 0.000 2.102 39 E HA 0.423 4.926 4.350 0.256 0.000 0.263 39 E C -0.813 175.699 176.600 -0.146 0.000 0.894 39 E CA -0.381 55.917 56.400 -0.171 0.000 0.746 39 E CB 1.137 30.805 29.700 -0.053 0.000 1.129 39 E HN 0.521 nan 8.360 nan 0.000 0.416 40 N N 4.304 122.889 118.700 -0.191 0.000 2.664 40 N HA 0.202 5.095 4.740 0.256 0.000 0.268 40 N C -2.881 172.672 175.510 0.072 0.000 1.222 40 N CA -1.688 51.357 53.050 -0.009 0.000 0.805 40 N CB 1.310 39.798 38.487 0.003 0.000 1.399 40 N HN 0.190 nan 8.380 nan 0.000 0.547 41 P HA 0.225 nan 4.420 nan 0.000 0.278 41 P C -0.128 176.950 177.300 -0.370 0.000 1.238 41 P CA -0.407 62.370 63.100 -0.537 0.000 0.794 41 P CB 0.658 31.521 31.700 -1.396 0.000 0.955 42 F N 1.745 121.393 119.950 -0.503 0.000 2.629 42 F HA 0.278 4.953 4.527 0.246 0.000 0.377 42 F C 1.504 177.077 175.800 -0.379 0.000 1.101 42 F CA 2.242 59.946 58.000 -0.494 0.000 1.301 42 F CB -0.132 38.364 39.000 -0.841 0.000 1.062 42 F HN 0.733 nan 8.300 nan 0.000 0.583 43 G N 2.983 111.185 108.800 -0.996 0.000 2.231 43 G HA2 -0.165 3.948 3.960 0.256 0.000 0.206 43 G HA3 -0.165 3.948 3.960 0.256 0.000 0.206 43 G C -0.184 174.450 174.900 -0.442 0.000 0.996 43 G CA -0.180 44.520 45.100 -0.666 0.000 0.645 43 G HN 0.662 nan 8.290 nan 0.000 0.498 44 Q N 0.850 120.412 119.800 -0.397 0.000 2.248 44 Q HA 0.652 5.146 4.340 0.256 0.000 0.263 44 Q C -2.352 173.499 176.000 -0.250 0.000 1.007 44 Q CA -2.070 53.570 55.803 -0.271 0.000 0.877 44 Q CB 0.969 29.570 28.738 -0.228 0.000 1.315 44 Q HN 0.198 nan 8.270 nan 0.000 0.454 45 P HA 0.108 nan 4.420 nan 0.000 0.266 45 P C -2.390 174.823 177.300 -0.144 0.000 1.195 45 P CA -0.733 62.285 63.100 -0.136 0.000 0.768 45 P CB -0.296 31.354 31.700 -0.084 0.000 0.838 46 P HA 0.235 nan 4.420 nan 0.000 0.277 46 P C -0.307 176.858 177.300 -0.225 0.000 1.240 46 P CA -0.277 62.688 63.100 -0.224 0.000 0.798 46 P CB 0.685 32.219 31.700 -0.276 0.000 0.979 47 I N -0.999 119.381 120.570 -0.315 0.000 2.577 47 I HA 0.522 4.846 4.170 0.256 0.000 0.305 47 I C -0.301 175.577 176.117 -0.397 0.000 0.986 47 I CA -0.708 60.445 61.300 -0.246 0.000 1.189 47 I CB 1.275 39.142 38.000 -0.223 0.000 1.355 47 I HN 0.285 nan 8.210 nan 0.000 0.476 48 H N 3.165 122.184 119.070 -0.085 0.000 2.689 48 H HA 0.567 5.282 4.556 0.266 0.000 0.346 48 H C 0.115 175.415 175.328 -0.046 0.000 1.037 48 H CA 0.185 56.198 56.048 -0.059 0.000 1.234 48 H CB 1.806 31.545 29.762 -0.039 0.000 1.572 48 H HN 1.170 nan 8.280 nan 0.000 0.524 49 G N 2.031 110.859 108.800 0.047 0.000 2.712 49 G HA2 -0.222 3.891 3.960 0.256 0.000 0.686 49 G HA3 -0.222 3.891 3.960 0.256 0.000 0.686 49 G C 0.664 175.568 174.900 0.007 0.000 1.321 49 G CA -0.480 44.647 45.100 0.044 0.000 0.813 49 G HN 0.692 nan 8.290 nan 0.000 0.599 50 R N 0.106 120.623 120.500 0.028 0.000 2.127 50 R HA -0.094 4.400 4.340 0.256 0.000 0.238 50 R C 2.461 178.782 176.300 0.036 0.000 1.134 50 R CA 1.753 57.871 56.100 0.030 0.000 0.975 50 R CB -0.111 30.227 30.300 0.063 0.000 0.865 50 R HN 0.760 nan 8.270 nan 0.000 0.447 51 E N 1.070 121.292 120.200 0.038 0.000 2.047 51 E HA -0.236 4.268 4.350 0.256 0.000 0.191 51 E C 1.774 178.402 176.600 0.046 0.000 0.987 51 E CA 1.274 57.699 56.400 0.042 0.000 0.799 51 E CB 0.136 29.858 29.700 0.036 0.000 0.752 51 E HN 0.421 nan 8.360 nan 0.000 0.449 52 Q N 0.106 119.927 119.800 0.035 0.000 2.123 52 Q HA -0.093 4.400 4.340 0.256 0.000 0.199 52 Q C 2.378 178.403 176.000 0.041 0.000 0.966 52 Q CA 1.192 57.016 55.803 0.034 0.000 0.845 52 Q CB -0.015 28.733 28.738 0.017 0.000 0.907 52 Q HN 0.396 nan 8.270 nan 0.000 0.439 53 I N 0.857 121.426 120.570 -0.002 0.000 2.179 53 I HA -0.279 4.044 4.170 0.256 0.000 0.242 53 I C 2.477 178.730 176.117 0.226 0.000 1.088 53 I CA 0.942 62.248 61.300 0.012 0.000 1.357 53 I CB -0.464 37.411 38.000 -0.209 0.000 1.051 53 I HN 0.155 nan 8.210 nan 0.000 0.409 54 A N 0.905 123.826 122.820 0.168 0.000 1.917 54 A HA -0.247 4.227 4.320 0.256 0.000 0.219 54 A C 2.551 180.240 177.584 0.174 0.000 1.182 54 A CA 2.176 54.325 52.037 0.188 0.000 0.633 54 A CB -0.927 18.139 19.000 0.109 0.000 0.819 54 A HN 0.455 nan 8.150 nan 0.000 0.448 55 A N -1.247 121.649 122.820 0.128 0.000 1.902 55 A HA -0.040 4.433 4.320 0.256 0.000 0.217 55 A C 2.057 179.697 177.584 0.093 0.000 1.181 55 A CA 1.626 53.719 52.037 0.093 0.000 0.623 55 A CB -0.754 18.290 19.000 0.074 0.000 0.818 55 A HN 0.739 nan 8.150 nan 0.000 0.443 56 F N -0.528 119.395 119.950 -0.044 0.000 2.069 56 F HA -0.246 4.398 4.527 0.194 0.000 0.298 56 F C 2.125 177.829 175.800 -0.160 0.000 1.113 56 F CA 2.051 59.967 58.000 -0.141 0.000 1.214 56 F CB -0.498 38.353 39.000 -0.248 0.000 0.978 56 F HN 0.297 nan 8.300 nan 0.000 0.474 57 Y N 0.072 120.369 120.300 -0.005 0.000 2.242 57 Y HA -0.110 4.496 4.550 0.093 0.000 0.291 57 Y C 2.739 178.571 175.900 -0.114 0.000 1.137 57 Y CA 1.703 59.746 58.100 -0.096 0.000 1.181 57 Y CB -0.749 37.754 38.460 0.070 0.000 0.989 57 Y HN 0.009 nan 8.280 nan 0.000 0.527 58 R N -0.182 120.365 120.500 0.078 0.000 2.096 58 R HA -0.224 4.270 4.340 0.256 0.000 0.235 58 R C 2.159 178.439 176.300 -0.033 0.000 1.127 58 R CA 1.529 57.646 56.100 0.029 0.000 0.968 58 R CB -0.058 30.265 30.300 0.038 0.000 0.861 58 R HN 0.202 nan 8.270 nan 0.000 0.440 59 Q N -0.772 118.974 119.800 -0.090 0.000 2.049 59 Q HA 0.006 4.500 4.340 0.256 0.000 0.198 59 Q C 1.875 177.772 176.000 -0.170 0.000 0.971 59 Q CA 1.955 57.688 55.803 -0.117 0.000 0.833 59 Q CB -0.571 28.093 28.738 -0.123 0.000 0.896 59 Q HN 0.442 nan 8.270 nan 0.000 0.434 60 G N -0.411 108.203 108.800 -0.310 0.000 2.408 60 G HA2 0.012 4.126 3.960 0.256 0.000 0.217 60 G HA3 0.012 4.126 3.960 0.256 0.000 0.217 60 G C 0.437 175.252 174.900 -0.141 0.000 1.150 60 G CA 0.736 45.657 45.100 -0.298 0.000 0.776 60 G HN 0.271 nan 8.290 nan 0.000 0.542 66 V N 3.875 123.789 119.914 -0.001 0.000 2.789 66 V HA 0.608 4.882 4.120 0.256 0.000 0.311 66 V C -0.554 175.540 176.094 0.001 0.000 1.073 66 V CA -0.854 61.445 62.300 -0.001 0.000 0.921 66 V CB 2.128 33.947 31.823 -0.005 0.000 1.009 66 V HN 0.702 nan 8.190 nan 0.000 0.426 67 R N 1.727 122.231 120.500 0.008 0.000 2.803 67 R HA 0.902 5.396 4.340 0.256 0.000 0.276 67 R C -0.911 175.409 176.300 0.032 0.000 0.978 67 R CA -0.623 55.484 56.100 0.012 0.000 0.939 67 R CB 2.290 32.599 30.300 0.015 0.000 1.179 67 R HN 0.849 nan 8.270 nan 0.000 0.472 68 A N 1.531 124.372 122.820 0.034 0.000 2.427 68 A HA 0.628 5.101 4.320 0.256 0.000 0.298 68 A C -1.306 176.321 177.584 0.071 0.000 1.036 68 A CA -0.558 51.531 52.037 0.086 0.000 0.701 68 A CB 1.306 20.343 19.000 0.060 0.000 1.250 68 A HN 0.738 nan 8.150 nan 0.000 0.412 69 C N 2.083 121.460 119.300 0.129 0.000 2.535 69 C HA 0.561 5.174 4.460 0.256 0.000 0.319 69 C C 0.148 175.236 174.990 0.162 0.000 1.171 69 C CA -0.696 58.381 59.018 0.099 0.000 1.394 69 C CB 0.853 28.637 27.740 0.074 0.000 1.990 69 C HN 0.897 nan 8.230 nan 0.000 0.466 70 L N 2.583 123.879 121.223 0.121 0.000 2.485 70 L HA 0.213 4.707 4.340 0.256 0.000 0.275 70 L C 1.405 178.351 176.870 0.127 0.000 1.207 70 L CA 0.626 55.557 54.840 0.151 0.000 0.855 70 L CB 0.926 43.039 42.059 0.091 0.000 1.114 70 L HN 0.974 nan 8.230 nan 0.000 0.485 71 T N -1.649 112.985 114.554 0.134 0.000 3.132 71 T HA 0.507 5.011 4.350 0.256 0.000 0.274 71 T C 0.270 175.009 174.700 0.066 0.000 1.011 71 T CA 0.034 62.184 62.100 0.084 0.000 0.899 71 T CB 0.414 69.325 68.868 0.072 0.000 1.089 71 T HN 0.794 nan 8.240 nan 0.000 0.543 72 G N 1.685 110.529 108.800 0.073 0.000 2.441 72 G HA2 0.560 4.674 3.960 0.256 0.000 0.294 72 G HA3 0.560 4.674 3.960 0.256 0.000 0.294 72 G C -3.311 171.622 174.900 0.054 0.000 1.393 72 G CA -1.062 44.069 45.100 0.053 0.000 0.796 72 G HN 0.028 nan 8.290 nan 0.000 0.494 73 P HA 0.357 nan 4.420 nan 0.000 0.272 73 P C 0.237 177.558 177.300 0.035 0.000 1.223 73 P CA -0.196 62.921 63.100 0.029 0.000 0.784 73 P CB 1.141 32.851 31.700 0.015 0.000 0.923 74 V N 3.656 123.587 119.914 0.029 0.000 2.585 74 V HA 0.030 4.304 4.120 0.256 0.000 0.296 74 V C 1.011 177.110 176.094 0.007 0.000 1.035 74 V CA 0.377 62.694 62.300 0.028 0.000 1.084 74 V CB -0.508 31.326 31.823 0.018 0.000 0.953 74 V HN 0.465 nan 8.190 nan 0.000 0.483 75 R N 3.591 124.096 120.500 0.008 0.000 2.229 75 R HA 0.694 5.188 4.340 0.256 0.000 0.332 75 R C -0.118 176.166 176.300 -0.027 0.000 0.989 75 R CA 0.068 56.159 56.100 -0.015 0.000 0.842 75 R CB 1.394 31.685 30.300 -0.014 0.000 1.119 75 R HN 0.899 nan 8.270 nan 0.000 0.456 76 A N 1.561 124.345 122.820 -0.061 0.000 2.337 76 A HA 0.719 5.192 4.320 0.256 0.000 0.331 76 A C -0.239 177.255 177.584 -0.151 0.000 1.137 76 A CA -0.589 51.397 52.037 -0.085 0.000 0.807 76 A CB 1.250 20.186 19.000 -0.107 0.000 1.250 76 A HN 0.738 nan 8.150 nan 0.000 0.468 77 S N -0.053 115.559 115.700 -0.146 0.000 2.768 77 S HA 0.489 5.112 4.470 0.256 0.000 0.300 77 S C 0.026 174.445 174.600 -0.301 0.000 1.122 77 S CA -0.529 57.553 58.200 -0.195 0.000 0.995 77 S CB 0.525 63.688 63.200 -0.062 0.000 1.195 77 S HN 0.655 nan 8.310 nan 0.000 0.547 78 H N 0.913 119.982 119.070 -0.001 0.000 2.507 78 H HA 0.301 5.013 4.556 0.259 0.000 0.294 78 H C 0.192 175.520 175.328 -0.001 0.000 1.064 78 H CA 0.173 56.218 56.048 -0.005 0.000 1.138 78 H CB -0.693 29.065 29.762 -0.007 0.000 1.515 78 H HN 0.840 nan 8.280 nan 0.000 0.547 79 N N -1.424 117.321 118.700 0.075 0.000 2.451 79 N HA 0.185 5.078 4.740 0.256 0.000 0.271 79 N C 0.639 176.182 175.510 0.054 0.000 1.410 79 N CA 0.006 53.092 53.050 0.061 0.000 0.884 79 N CB 1.063 39.581 38.487 0.051 0.000 1.332 79 N HN 0.057 nan 8.380 nan 0.000 0.498 80 G N 0.291 109.124 108.800 0.055 0.000 2.176 80 G HA2 -0.265 3.848 3.960 0.256 0.000 0.252 80 G HA3 -0.265 3.848 3.960 0.256 0.000 0.252 80 G C -0.126 174.887 174.900 0.188 0.000 1.024 80 G CA 0.190 45.348 45.100 0.096 0.000 0.755 80 G HN 0.490 nan 8.290 nan 0.000 0.507 81 C N -0.996 118.376 119.300 0.120 0.000 2.779 81 C HA 1.039 5.652 4.460 0.256 0.000 0.314 81 C C 0.763 175.812 174.990 0.099 0.000 1.231 81 C CA 0.098 59.191 59.018 0.125 0.000 1.652 81 C CB 1.623 29.392 27.740 0.048 0.000 2.198 81 C HN 1.288 nan 8.230 nan 0.000 0.483 82 G N -0.135 108.730 108.800 0.109 0.000 2.660 82 G HA2 0.859 4.972 3.960 0.256 0.000 0.290 82 G HA3 0.859 4.972 3.960 0.256 0.000 0.290 82 G C -1.888 173.044 174.900 0.055 0.000 1.432 82 G CA -0.028 45.114 45.100 0.070 0.000 0.807 82 G HN 1.262 nan 8.290 nan 0.000 0.485 83 A N 0.189 123.033 122.820 0.041 0.000 2.475 83 A HA 0.921 5.395 4.320 0.256 0.000 0.301 83 A C -0.425 177.205 177.584 0.076 0.000 1.059 83 A CA -0.500 51.568 52.037 0.051 0.000 0.710 83 A CB 1.623 20.630 19.000 0.011 0.000 1.288 83 A HN 1.777 nan 8.150 nan 0.000 0.408 84 M N 1.070 120.751 119.600 0.135 0.000 2.470 84 M HA 0.755 5.389 4.480 0.256 0.000 0.285 84 M C -3.209 173.253 176.300 0.270 0.000 1.213 84 M CA -1.776 53.627 55.300 0.172 0.000 0.901 84 M CB 2.880 35.578 32.600 0.162 0.000 1.718 84 M HN 0.333 nan 8.290 nan 0.000 0.469 85 P HA 0.692 nan 4.420 nan 0.000 0.299 85 P C -1.781 175.719 177.300 0.333 0.000 1.323 85 P CA -0.226 63.001 63.100 0.212 0.000 0.896 85 P CB 1.185 32.944 31.700 0.098 0.000 1.081 86 F N -0.655 119.337 119.950 0.070 0.000 2.779 86 F HA 0.747 5.436 4.527 0.270 0.000 0.316 86 F C -1.273 174.551 175.800 0.040 0.000 1.164 86 F CA -1.476 56.559 58.000 0.059 0.000 0.924 86 F CB 1.502 40.552 39.000 0.084 0.000 1.348 86 F HN 0.261 nan 8.300 nan 0.000 0.467 87 R N 1.359 121.951 120.500 0.153 0.000 2.621 87 R HA 0.818 5.311 4.340 0.256 0.000 0.292 87 R C -2.280 174.088 176.300 0.113 0.000 0.969 87 R CA -0.803 55.304 56.100 0.011 0.000 0.887 87 R CB 2.253 32.565 30.300 0.020 0.000 1.180 87 R HN 0.740 nan 8.270 nan 0.000 0.450 88 V N 3.569 123.493 119.914 0.016 0.000 2.459 88 V HA 0.354 4.627 4.120 0.256 0.000 0.295 88 V C -0.465 175.619 176.094 -0.016 0.000 1.029 88 V CA -0.643 61.684 62.300 0.045 0.000 0.874 88 V CB 1.691 33.526 31.823 0.021 0.000 0.985 88 V HN 0.811 nan 8.190 nan 0.000 0.438 89 E N 6.077 126.280 120.200 0.004 0.000 2.158 89 E HA 0.694 5.197 4.350 0.256 0.000 0.271 89 E C -0.513 176.086 176.600 -0.002 0.000 0.911 89 E CA -0.548 55.851 56.400 -0.003 0.000 0.767 89 E CB 1.938 31.644 29.700 0.009 0.000 1.120 89 E HN 0.671 nan 8.360 nan 0.000 0.405 90 M N 0.029 119.629 119.600 -0.001 0.000 2.948 90 M HA 0.582 5.216 4.480 0.256 0.000 0.278 90 M C -1.526 174.801 176.300 0.045 0.000 1.293 90 M CA -1.056 54.249 55.300 0.009 0.000 0.777 90 M CB 1.083 33.671 32.600 -0.019 0.000 1.713 90 M HN 0.211 nan 8.290 nan 0.000 0.444 91 V N 1.335 121.289 119.914 0.067 0.000 2.487 91 V HA 0.531 4.805 4.120 0.256 0.000 0.298 91 V C -1.926 174.281 176.094 0.190 0.000 1.028 91 V CA -0.014 62.346 62.300 0.100 0.000 0.860 91 V CB 1.796 33.654 31.823 0.059 0.000 0.991 91 V HN 0.810 nan 8.190 nan 0.000 0.427 92 W N 5.858 127.146 121.300 -0.021 0.000 2.475 92 W HA 0.457 5.277 4.660 0.267 0.000 0.320 92 W C 0.409 176.921 176.519 -0.011 0.000 1.022 92 W CA -1.553 55.781 57.345 -0.018 0.000 1.240 92 W CB 0.558 30.006 29.460 -0.019 0.000 1.328 92 W HN 0.835 nan 8.180 nan 0.000 0.439 93 N N 4.560 123.189 118.700 -0.117 0.000 2.669 93 N HA -0.211 4.682 4.740 0.256 0.000 0.266 93 N C 1.102 176.523 175.510 -0.148 0.000 1.024 93 N CA 0.957 53.869 53.050 -0.230 0.000 0.766 93 N CB -0.758 37.428 38.487 -0.501 0.000 0.898 93 N HN 1.079 nan 8.380 nan 0.000 0.548 94 G N -0.322 108.447 108.800 -0.052 0.000 2.200 94 G HA2 -0.388 3.726 3.960 0.256 0.000 0.268 94 G HA3 -0.388 3.726 3.960 0.256 0.000 0.268 94 G C -0.025 174.859 174.900 -0.026 0.000 0.986 94 G CA 0.751 45.833 45.100 -0.031 0.000 0.677 94 G HN 0.622 nan 8.290 nan 0.000 0.532 95 Q N 0.888 120.672 119.800 -0.026 0.000 2.340 95 Q HA 0.342 4.835 4.340 0.256 0.000 0.259 95 Q C -2.299 173.736 176.000 0.058 0.000 0.964 95 Q CA -2.050 53.752 55.803 -0.001 0.000 0.900 95 Q CB 2.003 30.722 28.738 -0.031 0.000 1.228 95 Q HN 0.208 nan 8.270 nan 0.000 0.449 96 P HA -0.017 nan 4.420 nan 0.000 0.265 96 P C -0.717 176.626 177.300 0.070 0.000 1.193 96 P CA 0.046 63.177 63.100 0.052 0.000 0.765 96 P CB 0.632 32.350 31.700 0.031 0.000 0.823 97 C N 2.283 121.627 119.300 0.075 0.000 2.971 97 C HA 0.894 5.507 4.460 0.256 0.000 0.310 97 C C 0.108 175.108 174.990 0.016 0.000 1.285 97 C CA -0.354 58.705 59.018 0.068 0.000 1.593 97 C CB 1.895 29.701 27.740 0.110 0.000 2.076 97 C HN 0.673 nan 8.230 nan 0.000 0.472 98 A N 0.822 123.638 122.820 -0.006 0.000 2.435 98 A HA 0.889 5.363 4.320 0.256 0.000 0.304 98 A C -1.724 175.808 177.584 -0.088 0.000 1.064 98 A CA -0.332 51.680 52.037 -0.040 0.000 0.727 98 A CB 1.321 20.308 19.000 -0.021 0.000 1.284 98 A HN 0.889 nan 8.150 nan 0.000 0.415 99 L N 1.364 122.498 121.223 -0.149 0.000 2.381 99 L HA 0.577 5.070 4.340 0.256 0.000 0.274 99 L C -1.493 175.235 176.870 -0.237 0.000 0.988 99 L CA -0.255 54.443 54.840 -0.237 0.000 0.824 99 L CB 1.919 43.716 42.059 -0.437 0.000 1.263 99 L HN 0.634 nan 8.230 nan 0.000 0.410 100 D N 4.428 124.720 120.400 -0.180 0.000 2.232 100 D HA 0.527 5.321 4.640 0.256 0.000 0.242 100 D C -0.734 175.436 176.300 -0.217 0.000 1.093 100 D CA 0.092 53.983 54.000 -0.182 0.000 0.845 100 D CB 2.191 42.947 40.800 -0.074 0.000 1.124 100 D HN 0.287 nan 8.370 nan 0.000 0.467 101 V N 2.858 122.513 119.914 -0.432 0.000 2.876 101 V HA 0.486 4.759 4.120 0.256 0.000 0.312 101 V C 0.019 175.921 176.094 -0.320 0.000 1.085 101 V CA -0.836 61.211 62.300 -0.421 0.000 0.945 101 V CB 2.557 33.847 31.823 -0.887 0.000 1.017 101 V HN 0.387 nan 8.190 nan 0.000 0.428 102 I N 2.438 123.032 120.570 0.040 0.000 2.406 102 I HA 0.454 4.777 4.170 0.256 0.000 0.290 102 I C -1.111 175.224 176.117 0.362 0.000 0.999 102 I CA -0.377 61.032 61.300 0.183 0.000 1.124 102 I CB 1.895 39.965 38.000 0.117 0.000 1.289 102 I HN 0.555 nan 8.210 nan 0.000 0.441 103 D N 5.496 126.168 120.400 0.454 0.000 2.168 103 D HA 0.459 5.252 4.640 0.256 0.000 0.246 103 D C -0.640 175.788 176.300 0.214 0.000 1.050 103 D CA -0.133 54.087 54.000 0.366 0.000 0.857 103 D CB 2.566 43.571 40.800 0.342 0.000 1.169 103 D HN 0.004 nan 8.370 nan 0.000 0.453 104 V N 3.241 123.260 119.914 0.174 0.000 2.459 104 V HA 0.506 4.779 4.120 0.256 0.000 0.295 104 V C 0.098 176.183 176.094 -0.015 0.000 1.029 104 V CA -0.549 61.799 62.300 0.080 0.000 0.874 104 V CB 1.404 33.290 31.823 0.104 0.000 0.985 104 V HN 0.429 nan 8.190 nan 0.000 0.438 105 M N 4.528 124.084 119.600 -0.072 0.000 2.530 105 M HA 0.614 5.248 4.480 0.256 0.000 0.307 105 M C -0.589 175.581 176.300 -0.216 0.000 1.161 105 M CA -0.591 54.561 55.300 -0.246 0.000 0.903 105 M CB 2.880 35.199 32.600 -0.469 0.000 1.711 105 M HN 0.536 nan 8.290 nan 0.000 0.451 106 R N 1.765 122.083 120.500 -0.303 0.000 2.439 106 R HA 0.628 5.122 4.340 0.256 0.000 0.310 106 R C -1.914 174.190 176.300 -0.326 0.000 0.955 106 R CA -0.320 55.672 56.100 -0.180 0.000 0.853 106 R CB 1.150 31.400 30.300 -0.082 0.000 1.171 106 R HN 0.531 nan 8.270 nan 0.000 0.449 107 F N 2.358 122.280 119.950 -0.047 0.000 2.399 107 F HA 0.230 4.914 4.527 0.262 0.000 0.328 107 F C 0.831 176.606 175.800 -0.042 0.000 1.084 107 F CA -0.276 57.695 58.000 -0.050 0.000 1.053 107 F CB 1.088 40.055 39.000 -0.056 0.000 1.209 107 F HN 0.615 nan 8.300 nan 0.000 0.502 108 D N 0.170 120.653 120.400 0.137 0.000 2.529 108 D HA 0.093 4.887 4.640 0.256 0.000 0.273 108 D C 0.900 177.183 176.300 -0.029 0.000 1.197 108 D CA -0.478 53.538 54.000 0.026 0.000 1.070 108 D CB 0.207 41.013 40.800 0.011 0.000 1.134 108 D HN 0.539 nan 8.370 nan 0.000 0.590 109 E N -0.310 119.768 120.200 -0.203 0.000 2.333 109 E HA -0.242 4.262 4.350 0.256 0.000 0.198 109 E C 0.821 177.243 176.600 -0.297 0.000 1.007 109 E CA 1.302 57.533 56.400 -0.281 0.000 0.845 109 E CB -0.908 28.566 29.700 -0.376 0.000 0.766 109 E HN 0.698 nan 8.360 nan 0.000 0.507 110 H N -0.256 118.845 119.070 0.052 0.000 2.529 110 H HA 0.382 5.090 4.556 0.253 0.000 0.277 110 H C 0.978 176.336 175.328 0.050 0.000 1.004 110 H CA 0.094 56.168 56.048 0.043 0.000 1.167 110 H CB 0.847 30.635 29.762 0.043 0.000 1.445 110 H HN 0.348 nan 8.280 nan 0.000 0.554 111 G N 1.209 110.084 108.800 0.126 0.000 2.147 111 G HA2 -0.297 3.816 3.960 0.256 0.000 0.244 111 G HA3 -0.297 3.816 3.960 0.256 0.000 0.244 111 G C 0.111 175.164 174.900 0.255 0.000 1.005 111 G CA -0.313 44.858 45.100 0.117 0.000 0.713 111 G HN 0.357 nan 8.290 nan 0.000 0.515 112 R N -0.792 119.864 120.500 0.261 0.000 2.598 112 R HA 0.628 5.122 4.340 0.256 0.000 0.279 112 R C 0.552 176.909 176.300 0.095 0.000 0.984 112 R CA -1.010 55.211 56.100 0.201 0.000 0.999 112 R CB 1.185 31.578 30.300 0.155 0.000 1.114 112 R HN 0.231 nan 8.270 nan 0.000 0.493 113 I N 2.285 122.754 120.570 -0.168 0.000 2.436 113 I HA -0.082 4.242 4.170 0.256 0.000 0.289 113 I C 1.639 177.650 176.117 -0.176 0.000 1.083 113 I CA 0.451 61.440 61.300 -0.519 0.000 1.372 113 I CB 0.892 38.388 38.000 -0.840 0.000 1.408 113 I HN 0.646 nan 8.210 nan 0.000 0.516 114 Q N 3.885 123.587 119.800 -0.163 0.000 2.204 114 Q HA 0.048 4.542 4.340 0.256 0.000 0.198 114 Q C -0.146 175.839 176.000 -0.025 0.000 0.946 114 Q CA 0.966 56.747 55.803 -0.036 0.000 0.859 114 Q CB 0.597 29.320 28.738 -0.025 0.000 0.946 114 Q HN 0.742 nan 8.270 nan 0.000 0.474 115 T N 0.503 115.004 114.554 -0.089 0.000 2.933 115 T HA 0.501 5.004 4.350 0.256 0.000 0.305 115 T C -1.228 173.419 174.700 -0.089 0.000 1.092 115 T CA -0.589 61.477 62.100 -0.056 0.000 1.008 115 T CB 1.959 70.800 68.868 -0.045 0.000 1.102 115 T HN 0.209 nan 8.240 nan 0.000 0.469 116 M N 2.131 121.712 119.600 -0.031 0.000 2.572 116 M HA 0.547 5.181 4.480 0.256 0.000 0.299 116 M C -1.873 174.418 176.300 -0.015 0.000 1.205 116 M CA -0.572 54.704 55.300 -0.039 0.000 0.876 116 M CB 2.372 34.979 32.600 0.012 0.000 1.728 116 M HN 0.586 nan 8.290 nan 0.000 0.458 117 Q N 1.975 121.771 119.800 -0.008 0.000 2.304 117 Q HA 0.692 5.186 4.340 0.256 0.000 0.270 117 Q C -1.409 174.572 176.000 -0.030 0.000 1.035 117 Q CA -0.716 55.056 55.803 -0.050 0.000 0.781 117 Q CB 2.465 31.088 28.738 -0.191 0.000 1.261 117 Q HN 0.744 nan 8.270 nan 0.000 0.444 118 A N 2.691 125.502 122.820 -0.015 0.000 2.271 118 A HA 0.612 5.086 4.320 0.256 0.000 0.317 118 A C -1.491 176.091 177.584 -0.003 0.000 1.245 118 A CA -0.374 51.765 52.037 0.170 0.000 0.857 118 A CB 0.298 19.530 19.000 0.387 0.000 1.175 118 A HN 0.648 nan 8.150 nan 0.000 0.512 119 Y N 3.787 124.205 120.300 0.197 0.000 2.341 119 Y HA 0.570 5.267 4.550 0.245 0.000 0.340 119 Y C 0.212 176.266 175.900 0.256 0.000 0.997 119 Y CA 0.122 58.301 58.100 0.131 0.000 1.149 119 Y CB 0.743 39.227 38.460 0.040 0.000 1.171 119 Y HN 0.776 nan 8.280 nan 0.000 0.494 120 W N 1.007 122.374 121.300 0.113 0.000 3.189 120 W HA 0.534 5.331 4.660 0.228 0.000 0.314 120 W C -1.738 174.802 176.519 0.035 0.000 1.204 120 W CA -0.872 56.503 57.345 0.049 0.000 1.171 120 W CB 0.523 29.978 29.460 -0.009 0.000 1.394 120 W HN 0.543 nan 8.180 nan 0.000 0.568 121 S N -0.396 115.473 115.700 0.281 0.000 2.819 121 S HA 0.417 5.041 4.470 0.256 0.000 0.299 121 S C 0.220 175.015 174.600 0.325 0.000 1.192 121 S CA -0.352 57.909 58.200 0.101 0.000 0.847 121 S CB 2.449 65.632 63.200 -0.027 0.000 1.224 121 S HN 0.425 nan 8.310 nan 0.000 0.537 122 E N 0.907 121.217 120.200 0.184 0.000 2.265 122 E HA -0.074 4.429 4.350 0.256 0.000 0.196 122 E C 1.917 178.597 176.600 0.133 0.000 0.996 122 E CA 1.265 57.773 56.400 0.180 0.000 0.832 122 E CB -0.732 29.034 29.700 0.109 0.000 0.756 122 E HN 0.616 nan 8.360 nan 0.000 0.491 123 V N -0.851 119.129 119.914 0.112 0.000 2.688 123 V HA -0.263 4.011 4.120 0.256 0.000 0.256 123 V C 0.985 177.132 176.094 0.088 0.000 1.084 123 V CA 2.054 64.405 62.300 0.085 0.000 1.103 123 V CB -0.590 31.274 31.823 0.067 0.000 0.688 123 V HN 0.165 nan 8.190 nan 0.000 0.480 124 N N 0.112 118.886 118.700 0.124 0.000 2.236 124 N HA 0.343 5.237 4.740 0.256 0.000 0.196 124 N C -0.034 175.497 175.510 0.034 0.000 1.114 124 N CA -0.200 52.903 53.050 0.089 0.000 0.859 124 N CB 0.556 39.126 38.487 0.138 0.000 0.982 124 N HN 0.487 nan 8.380 nan 0.000 0.493 125 L N 0.689 121.940 121.223 0.046 0.000 2.312 125 L HA 0.453 4.947 4.340 0.256 0.000 0.281 125 L C -0.645 176.241 176.870 0.026 0.000 1.070 125 L CA -0.093 54.749 54.840 0.003 0.000 0.805 125 L CB 1.356 43.423 42.059 0.015 0.000 1.174 125 L HN -0.190 nan 8.230 nan 0.000 0.434 126 S N 3.909 119.619 115.700 0.017 0.000 2.605 126 S HA 0.589 5.212 4.470 0.256 0.000 0.308 126 S C -0.591 174.042 174.600 0.054 0.000 1.113 126 S CA -0.519 57.702 58.200 0.035 0.000 1.049 126 S CB 1.661 64.873 63.200 0.020 0.000 1.001 126 S HN 0.607 nan 8.310 nan 0.000 0.480 127 V N 0.000 119.961 119.914 0.078 0.000 2.409 127 V HA 0.000 4.274 4.120 0.256 0.000 0.244 127 V CA 0.000 62.361 62.300 0.101 0.000 1.235 127 V CB 0.000 31.910 31.823 0.144 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556