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 3ipt_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARSIELVD 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 0.000 175.475 175.510 -0.059 0.000 1.280 2 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 2 N CB 0.000 38.465 38.487 -0.038 0.000 1.341 3 L N 2.855 124.050 121.223 -0.047 0.000 2.530 3 L HA 0.331 4.645 4.340 -0.044 0.000 0.273 3 L C -2.045 174.806 176.870 -0.033 0.000 1.141 3 L CA -0.850 53.975 54.840 -0.024 0.000 0.905 3 L CB -0.620 41.435 42.059 -0.006 0.000 1.202 3 L HN 0.367 nan 8.230 nan 0.000 0.473 4 P HA 0.082 nan 4.420 nan 0.000 0.264 4 P C -0.293 176.948 177.300 -0.097 0.000 1.193 4 P CA -0.139 62.885 63.100 -0.128 0.000 0.763 4 P CB 0.110 31.634 31.700 -0.294 0.000 0.810 5 T N -0.050 114.461 114.554 -0.071 0.000 2.734 5 T HA 0.238 4.562 4.350 -0.044 0.000 0.314 5 T C 1.499 176.153 174.700 -0.077 0.000 1.057 5 T CA 0.020 62.103 62.100 -0.028 0.000 1.047 5 T CB 0.335 69.200 68.868 -0.006 0.000 0.991 5 T HN 0.331 nan 8.240 nan 0.000 0.540 6 A N 0.547 123.327 122.820 -0.068 0.000 1.883 6 A HA -0.148 4.146 4.320 -0.044 0.000 0.217 6 A C 2.532 180.041 177.584 -0.126 0.000 1.186 6 A CA 1.928 53.861 52.037 -0.174 0.000 0.624 6 A CB -1.189 17.620 19.000 -0.319 0.000 0.822 6 A HN 0.943 nan 8.150 nan 0.000 0.444 7 Q N -0.656 119.097 119.800 -0.079 0.000 2.112 7 Q HA -0.255 4.059 4.340 -0.044 0.000 0.206 7 Q C 2.032 177.970 176.000 -0.103 0.000 0.987 7 Q CA 1.885 57.644 55.803 -0.073 0.000 0.858 7 Q CB -0.244 28.467 28.738 -0.045 0.000 0.905 7 Q HN 0.798 nan 8.270 nan 0.000 0.420 8 E N -0.120 120.006 120.200 -0.123 0.000 2.072 8 E HA -0.145 4.179 4.350 -0.044 0.000 0.191 8 E C 2.124 178.562 176.600 -0.270 0.000 0.985 8 E CA 1.134 57.432 56.400 -0.169 0.000 0.801 8 E CB 0.028 29.628 29.700 -0.166 0.000 0.750 8 E HN 0.099 nan 8.360 nan 0.000 0.452 9 V N 1.666 121.390 119.914 -0.317 0.000 2.324 9 V HA -0.328 3.766 4.120 -0.044 0.000 0.250 9 V C 2.260 178.221 176.094 -0.220 0.000 1.060 9 V CA 1.940 63.996 62.300 -0.407 0.000 1.042 9 V CB -0.529 31.130 31.823 -0.274 0.000 0.650 9 V HN 0.306 nan 8.190 nan 0.000 0.450 10 Q N -0.273 119.442 119.800 -0.141 0.000 2.119 10 Q HA -0.111 4.203 4.340 -0.044 0.000 0.201 10 Q C 2.406 178.359 176.000 -0.079 0.000 0.972 10 Q CA 1.549 57.303 55.803 -0.081 0.000 0.847 10 Q CB -0.486 28.214 28.738 -0.064 0.000 0.903 10 Q HN 0.732 nan 8.270 nan 0.000 0.433 11 G N 1.159 109.898 108.800 -0.103 0.000 2.433 11 G HA2 -0.217 3.716 3.960 -0.044 0.000 0.216 11 G HA3 -0.217 3.716 3.960 -0.044 0.000 0.216 11 G C 1.430 176.277 174.900 -0.088 0.000 1.186 11 G CA 0.480 45.528 45.100 -0.087 0.000 0.779 11 G HN 0.155 nan 8.290 nan 0.000 0.543 12 L N -0.146 120.992 121.223 -0.142 0.000 2.046 12 L HA -0.052 4.262 4.340 -0.044 0.000 0.208 12 L C 3.116 179.992 176.870 0.010 0.000 1.077 12 L CA 1.070 55.850 54.840 -0.099 0.000 0.747 12 L CB -0.293 41.605 42.059 -0.268 0.000 0.896 12 L HN 0.221 nan 8.230 nan 0.000 0.432 13 M N -0.939 118.676 119.600 0.025 0.000 2.132 13 M HA -0.164 4.290 4.480 -0.044 0.000 0.263 13 M C 2.459 178.757 176.300 -0.004 0.000 1.065 13 M CA 1.781 57.130 55.300 0.081 0.000 1.122 13 M CB -0.441 32.222 32.600 0.104 0.000 1.365 13 M HN 0.323 nan 8.290 nan 0.000 0.411 14 A N 0.042 122.848 122.820 -0.023 0.000 1.968 14 A HA -0.151 4.142 4.320 -0.044 0.000 0.217 14 A C 2.098 179.651 177.584 -0.051 0.000 1.169 14 A CA 1.518 53.532 52.037 -0.039 0.000 0.638 14 A CB -0.585 18.397 19.000 -0.031 0.000 0.812 14 A HN 0.452 nan 8.150 nan 0.000 0.446 15 R N 0.559 121.033 120.500 -0.044 0.000 2.090 15 R HA -0.113 4.200 4.340 -0.044 0.000 0.228 15 R C 2.387 178.651 176.300 -0.061 0.000 1.110 15 R CA 1.879 57.951 56.100 -0.047 0.000 0.973 15 R CB -0.349 29.928 30.300 -0.040 0.000 0.869 15 R HN 0.588 nan 8.270 nan 0.000 0.440 16 S N 0.245 115.907 115.700 -0.063 0.000 2.400 16 S HA -0.119 4.325 4.470 -0.044 0.000 0.232 16 S C 1.904 176.426 174.600 -0.130 0.000 1.025 16 S CA 1.051 59.197 58.200 -0.091 0.000 0.993 16 S CB -0.258 62.891 63.200 -0.085 0.000 0.808 16 S HN 0.263 nan 8.310 nan 0.000 0.478 17 I N 1.801 122.276 120.570 -0.158 0.000 2.406 17 I HA 0.039 4.183 4.170 -0.044 0.000 0.249 17 I C 2.803 178.850 176.117 -0.117 0.000 1.122 17 I CA 0.875 62.052 61.300 -0.206 0.000 1.431 17 I CB -1.381 36.479 38.000 -0.234 0.000 1.087 17 I HN 0.293 nan 8.210 nan 0.000 0.424 18 E N 1.043 121.194 120.200 -0.083 0.000 2.058 18 E HA -0.169 4.155 4.350 -0.044 0.000 0.194 18 E C 2.408 178.974 176.600 -0.056 0.000 0.997 18 E CA 1.139 57.505 56.400 -0.056 0.000 0.801 18 E CB -0.289 29.383 29.700 -0.046 0.000 0.746 18 E HN 0.430 nan 8.360 nan 0.000 0.450 19 L N -0.095 121.086 121.223 -0.070 0.000 2.056 19 L HA -0.150 4.164 4.340 -0.044 0.000 0.207 19 L C 2.549 179.369 176.870 -0.084 0.000 1.078 19 L CA 0.675 55.470 54.840 -0.075 0.000 0.749 19 L CB -0.501 41.503 42.059 -0.091 0.000 0.901 19 L HN 0.001 nan 8.230 nan 0.000 0.433 20 V N 0.222 120.079 119.914 -0.095 0.000 2.343 20 V HA -0.332 3.762 4.120 -0.044 0.000 0.247 20 V C 2.218 178.303 176.094 -0.016 0.000 1.051 20 V CA 2.223 64.491 62.300 -0.054 0.000 1.036 20 V CB -0.508 31.302 31.823 -0.021 0.000 0.654 20 V HN 0.494 nan 8.190 nan 0.000 0.451 21 D N 0.388 120.772 120.400 -0.026 0.000 2.123 21 D HA -0.164 4.450 4.640 -0.044 0.000 0.196 21 D C 1.951 178.248 176.300 -0.006 0.000 0.992 21 D CA 1.835 55.831 54.000 -0.008 0.000 0.833 21 D CB -0.068 40.725 40.800 -0.012 0.000 0.954 21 D HN 0.398 nan 8.370 nan 0.000 0.455 22 V N -3.283 116.622 119.914 -0.016 0.000 3.129 22 V HA 0.348 4.442 4.120 -0.044 0.000 0.259 22 V C 1.631 177.720 176.094 -0.010 0.000 1.116 22 V CA 0.877 63.170 62.300 -0.012 0.000 1.127 22 V CB -0.452 31.362 31.823 -0.015 0.000 0.742 22 V HN 0.350 nan 8.190 nan 0.000 0.474 23 G N 0.595 109.387 108.800 -0.014 0.000 2.132 23 G HA2 -0.242 3.692 3.960 -0.044 0.000 0.228 23 G HA3 -0.242 3.692 3.960 -0.044 0.000 0.228 23 G C -0.085 174.807 174.900 -0.014 0.000 1.000 23 G CA 0.264 45.361 45.100 -0.005 0.000 0.693 23 G HN 0.661 nan 8.290 nan 0.000 0.515 24 D N 0.448 120.829 120.400 -0.032 0.000 2.470 24 D HA 0.350 4.963 4.640 -0.044 0.000 0.226 24 D C 1.826 178.099 176.300 -0.046 0.000 1.196 24 D CA -0.448 53.534 54.000 -0.031 0.000 0.979 24 D CB -0.224 40.558 40.800 -0.031 0.000 1.059 24 D HN 0.339 nan 8.370 nan 0.000 0.515 25 I N 2.210 122.766 120.570 -0.023 0.000 2.163 25 I HA -0.297 3.847 4.170 -0.044 0.000 0.243 25 I C 2.067 178.177 176.117 -0.012 0.000 1.085 25 I CA 1.140 62.429 61.300 -0.017 0.000 1.347 25 I CB 0.044 38.065 38.000 0.035 0.000 1.044 25 I HN 0.358 nan 8.210 nan 0.000 0.408 26 E N 0.738 120.940 120.200 0.003 0.000 2.118 26 E HA -0.236 4.088 4.350 -0.044 0.000 0.195 26 E C 2.275 178.879 176.600 0.006 0.000 0.992 26 E CA 1.412 57.820 56.400 0.013 0.000 0.804 26 E CB -0.240 29.468 29.700 0.013 0.000 0.741 26 E HN 0.553 nan 8.360 nan 0.000 0.458 27 A N 0.878 123.690 122.820 -0.013 0.000 1.897 27 A HA -0.128 4.166 4.320 -0.044 0.000 0.215 27 A C 2.175 179.743 177.584 -0.027 0.000 1.181 27 A CA 0.885 52.912 52.037 -0.018 0.000 0.620 27 A CB -0.510 18.473 19.000 -0.028 0.000 0.821 27 A HN 0.126 nan 8.150 nan 0.000 0.443 28 I N -0.294 120.233 120.570 -0.071 0.000 2.118 28 I HA -0.266 3.878 4.170 -0.044 0.000 0.241 28 I C 2.355 178.509 176.117 0.062 0.000 1.070 28 I CA 1.491 62.725 61.300 -0.111 0.000 1.327 28 I CB -0.444 37.320 38.000 -0.393 0.000 1.034 28 I HN 0.154 nan 8.210 nan 0.000 0.405 29 V N 0.250 120.209 119.914 0.075 0.000 2.407 29 V HA -0.308 3.786 4.120 -0.044 0.000 0.248 29 V C 2.413 178.628 176.094 0.201 0.000 1.055 29 V CA 1.985 64.394 62.300 0.182 0.000 1.049 29 V CB -0.675 31.215 31.823 0.111 0.000 0.662 29 V HN 0.455 nan 8.190 nan 0.000 0.455 30 Q N -0.470 119.393 119.800 0.105 0.000 2.364 30 Q HA -0.098 4.216 4.340 -0.044 0.000 0.209 30 Q C 1.952 177.992 176.000 0.067 0.000 0.977 30 Q CA 1.549 57.398 55.803 0.077 0.000 0.885 30 Q CB -0.378 28.384 28.738 0.039 0.000 0.941 30 Q HN 0.595 nan 8.270 nan 0.000 0.464 31 M N -0.739 118.885 119.600 0.040 0.000 2.557 31 M HA -0.036 4.418 4.480 -0.044 0.000 0.259 31 M C -0.430 175.761 176.300 -0.181 0.000 1.086 31 M CA 0.388 55.644 55.300 -0.073 0.000 1.096 31 M CB 0.234 32.746 32.600 -0.148 0.000 1.424 31 M HN 0.054 nan 8.290 nan 0.000 0.488 32 Y N 0.179 120.491 120.300 0.020 0.000 2.310 32 Y HA 0.463 4.984 4.550 -0.048 0.000 0.326 32 Y C 0.742 176.657 175.900 0.025 0.000 1.151 32 Y CA -1.256 56.850 58.100 0.010 0.000 1.195 32 Y CB 0.610 39.082 38.460 0.020 0.000 1.210 32 Y HN 0.052 nan 8.280 nan 0.000 0.483 33 A N 1.684 124.594 122.820 0.151 0.000 2.577 33 A HA -0.113 4.181 4.320 -0.044 0.000 0.233 33 A C 1.022 178.690 177.584 0.140 0.000 1.076 33 A CA 0.424 52.539 52.037 0.131 0.000 0.767 33 A CB -0.164 18.903 19.000 0.112 0.000 1.017 33 A HN 0.956 nan 8.150 nan 0.000 0.511 34 D N -0.543 119.915 120.400 0.097 0.000 2.269 34 D HA -0.091 4.523 4.640 -0.044 0.000 0.208 34 D C 0.442 176.787 176.300 0.075 0.000 0.963 34 D CA 1.147 55.194 54.000 0.080 0.000 0.864 34 D CB 0.038 40.869 40.800 0.053 0.000 0.936 34 D HN 0.570 nan 8.370 nan 0.000 0.505 35 D N 0.197 120.645 120.400 0.080 0.000 2.501 35 D HA 0.247 4.861 4.640 -0.044 0.000 0.226 35 D C 0.459 176.815 176.300 0.093 0.000 1.198 35 D CA -0.558 53.492 54.000 0.083 0.000 0.830 35 D CB -0.481 40.364 40.800 0.075 0.000 1.014 35 D HN 0.294 nan 8.370 nan 0.000 0.496 36 A N 0.995 123.873 122.820 0.097 0.000 2.615 36 A HA 0.377 4.671 4.320 -0.044 0.000 0.230 36 A C 0.814 178.400 177.584 0.004 0.000 1.062 36 A CA 0.622 52.717 52.037 0.096 0.000 0.758 36 A CB -0.166 18.976 19.000 0.236 0.000 0.995 36 A HN 0.440 nan 8.150 nan 0.000 0.511 37 T N -1.136 113.392 114.554 -0.044 0.000 2.856 37 T HA 0.635 4.959 4.350 -0.044 0.000 0.283 37 T C -0.613 173.980 174.700 -0.178 0.000 1.008 37 T CA -0.768 61.202 62.100 -0.218 0.000 0.997 37 T CB 1.424 70.158 68.868 -0.224 0.000 0.992 37 T HN 0.752 nan 8.240 nan 0.000 0.454 38 V N 2.427 122.169 119.914 -0.286 0.000 2.588 38 V HA 0.475 4.569 4.120 -0.044 0.000 0.304 38 V C -0.540 175.387 176.094 -0.279 0.000 1.042 38 V CA -0.797 61.349 62.300 -0.257 0.000 0.877 38 V CB 1.816 33.401 31.823 -0.397 0.000 0.996 38 V HN 1.014 nan 8.190 nan 0.000 0.425 39 E N 3.972 124.062 120.200 -0.184 0.000 2.145 39 E HA 0.435 4.758 4.350 -0.044 0.000 0.262 39 E C -0.943 175.565 176.600 -0.154 0.000 0.883 39 E CA -0.503 55.785 56.400 -0.186 0.000 0.748 39 E CB 1.527 31.149 29.700 -0.132 0.000 1.140 39 E HN 0.488 nan 8.360 nan 0.000 0.417 40 N N 4.047 122.629 118.700 -0.197 0.000 2.594 40 N HA 0.216 4.930 4.740 -0.044 0.000 0.280 40 N C -2.809 172.695 175.510 -0.010 0.000 1.156 40 N CA -1.794 51.207 53.050 -0.081 0.000 0.831 40 N CB 1.420 39.757 38.487 -0.250 0.000 1.379 40 N HN 0.212 nan 8.380 nan 0.000 0.536 41 P HA 0.171 nan 4.420 nan 0.000 0.275 41 P C -0.003 177.090 177.300 -0.345 0.000 1.228 41 P CA -0.360 62.430 63.100 -0.516 0.000 0.786 41 P CB 0.566 31.522 31.700 -1.241 0.000 0.927 42 F N 2.001 121.671 119.950 -0.467 0.000 2.537 42 F HA 0.162 4.670 4.527 -0.032 0.000 0.402 42 F C 1.549 177.107 175.800 -0.404 0.000 1.005 42 F CA 2.399 60.095 58.000 -0.508 0.000 1.203 42 F CB -0.329 38.103 39.000 -0.947 0.000 0.955 42 F HN 0.753 nan 8.300 nan 0.000 0.547 43 G N 3.133 111.373 108.800 -0.933 0.000 2.339 43 G HA2 -0.230 3.704 3.960 -0.044 0.000 0.209 43 G HA3 -0.230 3.704 3.960 -0.044 0.000 0.209 43 G C 0.083 174.738 174.900 -0.410 0.000 1.015 43 G CA -0.007 44.705 45.100 -0.647 0.000 0.635 43 G HN 0.733 nan 8.290 nan 0.000 0.499 44 Q N 1.737 121.326 119.800 -0.351 0.000 2.317 44 Q HA 0.601 4.915 4.340 -0.044 0.000 0.229 44 Q C -2.243 173.628 176.000 -0.215 0.000 0.984 44 Q CA -1.620 54.039 55.803 -0.240 0.000 0.911 44 Q CB 0.566 29.181 28.738 -0.203 0.000 1.217 44 Q HN 0.270 nan 8.270 nan 0.000 0.501 45 P HA 0.088 nan 4.420 nan 0.000 0.264 45 P C -2.447 174.779 177.300 -0.123 0.000 1.183 45 P CA -0.609 62.426 63.100 -0.109 0.000 0.763 45 P CB 0.044 31.708 31.700 -0.060 0.000 0.807 46 P HA 0.330 nan 4.420 nan 0.000 0.278 46 P C -0.446 176.711 177.300 -0.238 0.000 1.258 46 P CA -0.392 62.564 63.100 -0.240 0.000 0.811 46 P CB 0.484 31.974 31.700 -0.351 0.000 1.063 47 I N -1.632 118.744 120.570 -0.324 0.000 2.525 47 I HA 0.603 4.747 4.170 -0.044 0.000 0.301 47 I C -0.601 175.268 176.117 -0.413 0.000 0.992 47 I CA -0.816 60.345 61.300 -0.231 0.000 1.162 47 I CB 1.569 39.477 38.000 -0.152 0.000 1.332 47 I HN 0.247 nan 8.210 nan 0.000 0.458 48 H N 2.442 121.470 119.070 -0.069 0.000 2.572 48 H HA 0.826 5.358 4.556 -0.041 0.000 0.359 48 H C 0.159 175.462 175.328 -0.042 0.000 1.134 48 H CA -0.030 55.987 56.048 -0.052 0.000 1.187 48 H CB 1.885 31.628 29.762 -0.033 0.000 1.597 48 H HN 1.180 nan 8.280 nan 0.000 0.524 49 G N 1.156 109.994 108.800 0.064 0.000 2.692 49 G HA2 -0.214 3.720 3.960 -0.044 0.000 0.686 49 G HA3 -0.214 3.720 3.960 -0.044 0.000 0.686 49 G C 0.523 175.429 174.900 0.009 0.000 1.243 49 G CA -0.484 44.646 45.100 0.050 0.000 0.782 49 G HN 0.703 nan 8.290 nan 0.000 0.625 50 R N 0.065 120.583 120.500 0.030 0.000 2.127 50 R HA -0.102 4.212 4.340 -0.044 0.000 0.238 50 R C 2.385 178.703 176.300 0.030 0.000 1.134 50 R CA 1.643 57.761 56.100 0.029 0.000 0.975 50 R CB -0.087 30.251 30.300 0.063 0.000 0.865 50 R HN 0.643 nan 8.270 nan 0.000 0.447 51 E N 1.078 121.298 120.200 0.033 0.000 2.047 51 E HA -0.201 4.123 4.350 -0.044 0.000 0.191 51 E C 1.830 178.453 176.600 0.038 0.000 0.987 51 E CA 1.339 57.761 56.400 0.037 0.000 0.799 51 E CB 0.133 29.853 29.700 0.033 0.000 0.752 51 E HN 0.417 nan 8.360 nan 0.000 0.449 52 Q N -0.074 119.742 119.800 0.028 0.000 2.167 52 Q HA -0.079 4.235 4.340 -0.044 0.000 0.202 52 Q C 2.351 178.366 176.000 0.025 0.000 0.970 52 Q CA 0.904 56.724 55.803 0.028 0.000 0.855 52 Q CB 0.070 28.820 28.738 0.020 0.000 0.911 52 Q HN 0.362 nan 8.270 nan 0.000 0.438 53 I N 0.093 120.654 120.570 -0.015 0.000 2.286 53 I HA -0.200 3.944 4.170 -0.044 0.000 0.245 53 I C 2.325 178.536 176.117 0.156 0.000 1.104 53 I CA 0.683 61.954 61.300 -0.048 0.000 1.397 53 I CB -0.249 37.612 38.000 -0.232 0.000 1.072 53 I HN 0.119 nan 8.210 nan 0.000 0.417 54 A N 0.773 123.672 122.820 0.132 0.000 1.933 54 A HA -0.170 4.124 4.320 -0.044 0.000 0.218 54 A C 2.509 180.186 177.584 0.155 0.000 1.175 54 A CA 1.836 53.979 52.037 0.177 0.000 0.628 54 A CB -0.738 18.325 19.000 0.105 0.000 0.814 54 A HN 0.427 nan 8.150 nan 0.000 0.444 55 A N -1.143 121.737 122.820 0.101 0.000 1.930 55 A HA -0.003 4.291 4.320 -0.044 0.000 0.217 55 A C 1.998 179.606 177.584 0.040 0.000 1.175 55 A CA 1.463 53.537 52.037 0.062 0.000 0.627 55 A CB -0.727 18.302 19.000 0.048 0.000 0.815 55 A HN 0.672 nan 8.150 nan 0.000 0.443 56 F N -0.317 119.589 119.950 -0.074 0.000 2.043 56 F HA -0.289 4.209 4.527 -0.048 0.000 0.297 56 F C 2.116 177.795 175.800 -0.202 0.000 1.118 56 F CA 2.251 60.142 58.000 -0.182 0.000 1.202 56 F CB -0.541 38.265 39.000 -0.324 0.000 0.965 56 F HN 0.306 nan 8.300 nan 0.000 0.482 57 Y N 0.387 120.725 120.300 0.063 0.000 2.352 57 Y HA -0.077 4.444 4.550 -0.048 0.000 0.292 57 Y C 2.530 178.366 175.900 -0.108 0.000 1.136 57 Y CA 1.343 59.416 58.100 -0.046 0.000 1.227 57 Y CB -0.567 37.951 38.460 0.097 0.000 0.991 57 Y HN 0.038 nan 8.280 nan 0.000 0.545 58 R N -0.588 119.948 120.500 0.059 0.000 2.073 58 R HA -0.177 4.137 4.340 -0.044 0.000 0.229 58 R C 2.101 178.372 176.300 -0.048 0.000 1.120 58 R CA 1.419 57.531 56.100 0.020 0.000 0.967 58 R CB -0.270 30.044 30.300 0.023 0.000 0.862 58 R HN 0.250 nan 8.270 nan 0.000 0.436 59 Q N 0.106 119.836 119.800 -0.116 0.000 2.123 59 Q HA -0.036 4.278 4.340 -0.044 0.000 0.199 59 Q C 1.851 177.725 176.000 -0.210 0.000 0.966 59 Q CA 1.739 57.456 55.803 -0.143 0.000 0.845 59 Q CB -0.216 28.426 28.738 -0.161 0.000 0.907 59 Q HN 0.358 nan 8.270 nan 0.000 0.439 60 G N -0.418 108.167 108.800 -0.358 0.000 2.453 60 G HA2 0.126 4.060 3.960 -0.044 0.000 0.215 60 G HA3 0.126 4.060 3.960 -0.044 0.000 0.215 60 G C 0.405 175.213 174.900 -0.154 0.000 1.147 60 G CA 0.247 45.123 45.100 -0.374 0.000 0.802 60 G HN 0.260 nan 8.290 nan 0.000 0.535 66 V N 4.548 124.472 119.914 0.016 0.000 2.733 66 V HA 0.576 4.670 4.120 -0.044 0.000 0.306 66 V C -0.565 175.543 176.094 0.023 0.000 1.084 66 V CA -0.855 61.456 62.300 0.018 0.000 0.905 66 V CB 2.016 33.849 31.823 0.017 0.000 1.010 66 V HN 0.664 nan 8.190 nan 0.000 0.424 67 R N 2.401 122.917 120.500 0.027 0.000 2.778 67 R HA 0.931 5.245 4.340 -0.044 0.000 0.277 67 R C -0.778 175.552 176.300 0.051 0.000 0.977 67 R CA -0.737 55.381 56.100 0.031 0.000 0.950 67 R CB 2.498 32.813 30.300 0.026 0.000 1.165 67 R HN 0.813 nan 8.270 nan 0.000 0.474 68 A N 0.974 123.825 122.820 0.052 0.000 2.488 68 A HA 0.652 4.946 4.320 -0.044 0.000 0.298 68 A C -1.060 176.562 177.584 0.064 0.000 1.044 68 A CA -0.746 51.345 52.037 0.091 0.000 0.693 68 A CB 1.120 20.163 19.000 0.071 0.000 1.272 68 A HN 0.937 nan 8.150 nan 0.000 0.402 69 C N 1.146 120.513 119.300 0.112 0.000 2.891 69 C HA 0.705 5.139 4.460 -0.044 0.000 0.342 69 C C -0.353 174.718 174.990 0.136 0.000 1.126 69 C CA -1.018 58.047 59.018 0.078 0.000 1.322 69 C CB -0.337 27.437 27.740 0.057 0.000 1.763 69 C HN 0.971 nan 8.230 nan 0.000 0.491 70 L N 3.023 124.304 121.223 0.097 0.000 2.593 70 L HA 0.181 4.495 4.340 -0.044 0.000 0.287 70 L C 1.637 178.571 176.870 0.107 0.000 1.243 70 L CA 1.184 56.098 54.840 0.123 0.000 0.890 70 L CB 0.916 43.013 42.059 0.062 0.000 1.134 70 L HN 1.053 nan 8.230 nan 0.000 0.502 71 T N -1.539 113.085 114.554 0.116 0.000 3.085 71 T HA 0.475 4.799 4.350 -0.044 0.000 0.264 71 T C 0.358 175.087 174.700 0.049 0.000 1.019 71 T CA 0.087 62.228 62.100 0.068 0.000 0.910 71 T CB 0.533 69.432 68.868 0.053 0.000 1.059 71 T HN 0.812 nan 8.240 nan 0.000 0.542 72 G N 1.591 110.423 108.800 0.054 0.000 2.451 72 G HA2 0.549 4.483 3.960 -0.044 0.000 0.292 72 G HA3 0.549 4.483 3.960 -0.044 0.000 0.292 72 G C -3.308 171.614 174.900 0.037 0.000 1.427 72 G CA -1.074 44.047 45.100 0.035 0.000 0.792 72 G HN 0.008 nan 8.290 nan 0.000 0.498 73 P HA 0.372 nan 4.420 nan 0.000 0.272 73 P C 0.139 177.451 177.300 0.021 0.000 1.230 73 P CA -0.295 62.814 63.100 0.015 0.000 0.788 73 P CB 0.938 32.640 31.700 0.004 0.000 0.949 74 V N 3.054 122.977 119.914 0.015 0.000 2.572 74 V HA 0.094 4.188 4.120 -0.044 0.000 0.291 74 V C 0.933 177.027 176.094 -0.001 0.000 1.039 74 V CA 0.122 62.433 62.300 0.018 0.000 1.055 74 V CB -0.259 31.570 31.823 0.010 0.000 0.969 74 V HN 0.432 nan 8.190 nan 0.000 0.482 75 R N 3.679 124.180 120.500 0.002 0.000 2.207 75 R HA 0.661 4.975 4.340 -0.044 0.000 0.334 75 R C 0.006 176.287 176.300 -0.031 0.000 1.013 75 R CA 0.112 56.200 56.100 -0.020 0.000 0.858 75 R CB 1.182 31.470 30.300 -0.020 0.000 1.094 75 R HN 0.893 nan 8.270 nan 0.000 0.457 76 A N 1.696 124.476 122.820 -0.066 0.000 2.311 76 A HA 0.710 5.004 4.320 -0.044 0.000 0.334 76 A C -0.129 177.363 177.584 -0.154 0.000 1.139 76 A CA -0.528 51.452 52.037 -0.094 0.000 0.830 76 A CB 1.072 19.995 19.000 -0.128 0.000 1.234 76 A HN 0.762 nan 8.150 nan 0.000 0.483 77 S N -0.294 115.315 115.700 -0.151 0.000 2.776 77 S HA 0.516 4.959 4.470 -0.044 0.000 0.306 77 S C 0.068 174.496 174.600 -0.287 0.000 1.114 77 S CA -0.533 57.551 58.200 -0.192 0.000 0.973 77 S CB 0.569 63.741 63.200 -0.047 0.000 1.250 77 S HN 0.662 nan 8.310 nan 0.000 0.549 78 H N 0.710 119.781 119.070 0.001 0.000 2.542 78 H HA 0.310 4.842 4.556 -0.040 0.000 0.283 78 H C 0.115 175.444 175.328 0.002 0.000 1.059 78 H CA 0.207 56.252 56.048 -0.005 0.000 1.162 78 H CB -0.403 29.354 29.762 -0.007 0.000 1.539 78 H HN 0.834 nan 8.280 nan 0.000 0.543 79 N N -1.183 117.567 118.700 0.083 0.000 2.480 79 N HA 0.211 4.925 4.740 -0.044 0.000 0.281 79 N C 0.776 176.326 175.510 0.066 0.000 1.381 79 N CA 0.106 53.199 53.050 0.071 0.000 0.903 79 N CB 1.123 39.647 38.487 0.062 0.000 1.274 79 N HN 0.060 nan 8.380 nan 0.000 0.505 80 G N -0.157 108.677 108.800 0.058 0.000 2.136 80 G HA2 -0.261 3.673 3.960 -0.044 0.000 0.242 80 G HA3 -0.261 3.673 3.960 -0.044 0.000 0.242 80 G C -0.074 174.942 174.900 0.193 0.000 0.989 80 G CA 0.113 45.270 45.100 0.095 0.000 0.682 80 G HN 0.485 nan 8.290 nan 0.000 0.522 81 C N -0.799 118.575 119.300 0.124 0.000 2.719 81 C HA 1.040 5.473 4.460 -0.044 0.000 0.327 81 C C 0.807 175.866 174.990 0.115 0.000 1.238 81 C CA 0.298 59.405 59.018 0.149 0.000 1.727 81 C CB 1.494 29.283 27.740 0.082 0.000 2.256 81 C HN 1.335 nan 8.230 nan 0.000 0.489 82 G N -0.210 108.672 108.800 0.137 0.000 2.608 82 G HA2 0.830 4.764 3.960 -0.044 0.000 0.291 82 G HA3 0.830 4.764 3.960 -0.044 0.000 0.291 82 G C -1.941 173.009 174.900 0.083 0.000 1.425 82 G CA 0.122 45.272 45.100 0.083 0.000 0.787 82 G HN 1.240 nan 8.290 nan 0.000 0.484 83 A N -0.047 122.806 122.820 0.054 0.000 2.498 83 A HA 0.950 5.244 4.320 -0.044 0.000 0.298 83 A C -0.461 177.165 177.584 0.071 0.000 1.075 83 A CA -0.420 51.651 52.037 0.056 0.000 0.714 83 A CB 1.683 20.680 19.000 -0.005 0.000 1.299 83 A HN 1.907 nan 8.150 nan 0.000 0.407 84 M N 0.814 120.485 119.600 0.119 0.000 2.413 84 M HA 0.685 5.139 4.480 -0.044 0.000 0.287 84 M C -3.251 173.187 176.300 0.229 0.000 1.186 84 M CA -1.651 53.741 55.300 0.153 0.000 0.927 84 M CB 2.784 35.480 32.600 0.160 0.000 1.715 84 M HN 0.326 nan 8.290 nan 0.000 0.478 85 P HA 0.732 nan 4.420 nan 0.000 0.296 85 P C -1.714 175.732 177.300 0.243 0.000 1.301 85 P CA -0.199 62.982 63.100 0.135 0.000 0.862 85 P CB 1.083 32.812 31.700 0.049 0.000 1.046 86 F N -0.980 118.989 119.950 0.031 0.000 2.877 86 F HA 0.740 5.287 4.527 0.035 0.000 0.319 86 F C -1.260 174.548 175.800 0.012 0.000 1.174 86 F CA -1.402 56.612 58.000 0.022 0.000 0.903 86 F CB 1.426 40.443 39.000 0.029 0.000 1.357 86 F HN 0.311 nan 8.300 nan 0.000 0.472 87 R N 1.234 121.850 120.500 0.192 0.000 2.575 87 R HA 0.799 5.113 4.340 -0.044 0.000 0.293 87 R C -2.448 173.932 176.300 0.134 0.000 0.983 87 R CA -0.760 55.362 56.100 0.036 0.000 0.887 87 R CB 2.290 32.607 30.300 0.029 0.000 1.184 87 R HN 0.725 nan 8.270 nan 0.000 0.445 88 V N 3.708 123.650 119.914 0.046 0.000 2.398 88 V HA 0.346 4.440 4.120 -0.044 0.000 0.286 88 V C -0.286 175.805 176.094 -0.005 0.000 1.026 88 V CA -0.573 61.760 62.300 0.054 0.000 0.868 88 V CB 1.485 33.317 31.823 0.015 0.000 0.982 88 V HN 0.819 nan 8.190 nan 0.000 0.443 89 E N 6.149 126.358 120.200 0.015 0.000 2.179 89 E HA 0.758 5.082 4.350 -0.044 0.000 0.275 89 E C -0.393 176.209 176.600 0.003 0.000 0.945 89 E CA -0.568 55.835 56.400 0.004 0.000 0.792 89 E CB 1.996 31.706 29.700 0.017 0.000 1.125 89 E HN 0.677 nan 8.360 nan 0.000 0.397 90 M N -0.325 119.278 119.600 0.004 0.000 3.331 90 M HA 0.483 4.937 4.480 -0.044 0.000 0.281 90 M C -1.869 174.461 176.300 0.050 0.000 1.338 90 M CA -0.918 54.391 55.300 0.016 0.000 0.827 90 M CB 0.871 33.466 32.600 -0.009 0.000 1.674 90 M HN 0.201 nan 8.290 nan 0.000 0.477 91 V N 1.422 121.380 119.914 0.073 0.000 2.407 91 V HA 0.458 4.552 4.120 -0.044 0.000 0.291 91 V C -1.825 174.390 176.094 0.203 0.000 1.018 91 V CA -0.073 62.293 62.300 0.110 0.000 0.842 91 V CB 1.506 33.369 31.823 0.066 0.000 0.996 91 V HN 0.806 nan 8.190 nan 0.000 0.426 92 W N 5.955 127.246 121.300 -0.014 0.000 2.296 92 W HA 0.447 5.087 4.660 -0.034 0.000 0.316 92 W C 0.598 177.113 176.519 -0.006 0.000 1.022 92 W CA -1.474 55.864 57.345 -0.012 0.000 1.324 92 W CB 0.208 29.663 29.460 -0.010 0.000 1.227 92 W HN 0.843 nan 8.180 nan 0.000 0.409 93 N N 4.831 123.471 118.700 -0.099 0.000 2.666 93 N HA -0.227 4.487 4.740 -0.044 0.000 0.274 93 N C 1.088 176.515 175.510 -0.138 0.000 1.043 93 N CA 0.989 53.932 53.050 -0.179 0.000 0.782 93 N CB -0.782 37.506 38.487 -0.331 0.000 0.912 93 N HN 1.027 nan 8.380 nan 0.000 0.556 94 G N -0.233 108.537 108.800 -0.050 0.000 2.212 94 G HA2 -0.367 3.567 3.960 -0.044 0.000 0.266 94 G HA3 -0.367 3.567 3.960 -0.044 0.000 0.266 94 G C -0.052 174.840 174.900 -0.014 0.000 0.978 94 G CA 0.478 45.558 45.100 -0.033 0.000 0.632 94 G HN 0.555 nan 8.290 nan 0.000 0.537 95 Q N 1.191 120.992 119.800 0.002 0.000 2.372 95 Q HA 0.469 4.783 4.340 -0.044 0.000 0.259 95 Q C -2.553 173.506 176.000 0.098 0.000 0.993 95 Q CA -1.962 53.865 55.803 0.040 0.000 0.854 95 Q CB 2.002 30.759 28.738 0.032 0.000 1.231 95 Q HN 0.207 nan 8.270 nan 0.000 0.462 96 P HA 0.026 nan 4.420 nan 0.000 0.271 96 P C -0.783 176.563 177.300 0.077 0.000 1.220 96 P CA -0.227 62.912 63.100 0.065 0.000 0.768 96 P CB 0.489 32.214 31.700 0.041 0.000 0.848 97 C N 0.930 120.273 119.300 0.071 0.000 3.335 97 C HA 0.969 5.403 4.460 -0.044 0.000 0.356 97 C C -0.857 174.141 174.990 0.014 0.000 1.570 97 C CA -1.091 57.961 59.018 0.056 0.000 1.271 97 C CB 1.249 29.045 27.740 0.094 0.000 1.873 97 C HN 0.634 nan 8.230 nan 0.000 0.439 98 A N 0.083 122.897 122.820 -0.009 0.000 2.475 98 A HA 0.890 5.184 4.320 -0.044 0.000 0.301 98 A C -1.686 175.854 177.584 -0.073 0.000 1.059 98 A CA -0.364 51.653 52.037 -0.032 0.000 0.710 98 A CB 1.589 20.582 19.000 -0.013 0.000 1.288 98 A HN 1.837 nan 8.150 nan 0.000 0.408 99 L N 1.271 122.424 121.223 -0.117 0.000 2.438 99 L HA 0.594 4.907 4.340 -0.044 0.000 0.270 99 L C -1.656 175.100 176.870 -0.190 0.000 0.972 99 L CA -0.234 54.497 54.840 -0.183 0.000 0.831 99 L CB 2.074 43.924 42.059 -0.348 0.000 1.273 99 L HN 0.648 nan 8.230 nan 0.000 0.405 100 D N 4.469 124.783 120.400 -0.144 0.000 2.232 100 D HA 0.563 5.176 4.640 -0.044 0.000 0.242 100 D C -0.738 175.438 176.300 -0.206 0.000 1.093 100 D CA 0.042 53.944 54.000 -0.163 0.000 0.845 100 D CB 2.353 43.106 40.800 -0.079 0.000 1.124 100 D HN 0.308 nan 8.370 nan 0.000 0.467 101 V N 2.684 122.334 119.914 -0.441 0.000 3.007 101 V HA 0.503 4.597 4.120 -0.044 0.000 0.311 101 V C -0.005 175.816 176.094 -0.455 0.000 1.120 101 V CA -0.831 61.192 62.300 -0.461 0.000 0.980 101 V CB 2.595 33.872 31.823 -0.911 0.000 1.033 101 V HN 0.396 nan 8.190 nan 0.000 0.429 102 I N 1.937 122.446 120.570 -0.101 0.000 2.509 102 I HA 0.493 4.637 4.170 -0.044 0.000 0.293 102 I C -1.226 175.030 176.117 0.233 0.000 1.020 102 I CA -0.464 60.850 61.300 0.024 0.000 1.088 102 I CB 2.181 40.172 38.000 -0.014 0.000 1.267 102 I HN 0.547 nan 8.210 nan 0.000 0.430 103 D N 4.921 125.546 120.400 0.374 0.000 2.217 103 D HA 0.467 5.081 4.640 -0.044 0.000 0.243 103 D C -0.748 175.694 176.300 0.237 0.000 1.054 103 D CA -0.116 54.113 54.000 0.381 0.000 0.838 103 D CB 2.522 43.581 40.800 0.431 0.000 1.162 103 D HN -0.015 nan 8.370 nan 0.000 0.472 104 V N 3.506 123.546 119.914 0.210 0.000 2.459 104 V HA 0.543 4.636 4.120 -0.044 0.000 0.295 104 V C 0.068 176.219 176.094 0.094 0.000 1.029 104 V CA -0.478 61.899 62.300 0.128 0.000 0.874 104 V CB 1.444 33.343 31.823 0.127 0.000 0.985 104 V HN 0.460 nan 8.190 nan 0.000 0.438 105 M N 4.444 124.078 119.600 0.057 0.000 2.572 105 M HA 0.630 5.084 4.480 -0.044 0.000 0.299 105 M C -0.717 175.548 176.300 -0.058 0.000 1.205 105 M CA -0.645 54.619 55.300 -0.060 0.000 0.876 105 M CB 3.051 35.533 32.600 -0.198 0.000 1.728 105 M HN 0.576 nan 8.290 nan 0.000 0.458 106 R N 1.766 122.160 120.500 -0.176 0.000 2.483 106 R HA 0.600 4.914 4.340 -0.044 0.000 0.303 106 R C -2.035 174.170 176.300 -0.159 0.000 0.987 106 R CA -0.309 55.765 56.100 -0.044 0.000 0.881 106 R CB 1.132 31.436 30.300 0.005 0.000 1.177 106 R HN 0.516 nan 8.270 nan 0.000 0.451 107 F N 2.210 122.158 119.950 -0.003 0.000 2.378 107 F HA 0.272 4.770 4.527 -0.048 0.000 0.325 107 F C 0.875 176.676 175.800 0.000 0.000 1.097 107 F CA -0.124 57.870 58.000 -0.010 0.000 1.079 107 F CB 0.954 39.939 39.000 -0.026 0.000 1.240 107 F HN 0.617 nan 8.300 nan 0.000 0.519 108 D N -0.343 120.175 120.400 0.196 0.000 2.564 108 D HA 0.126 4.739 4.640 -0.044 0.000 0.273 108 D C 0.643 176.976 176.300 0.055 0.000 1.192 108 D CA -0.517 53.546 54.000 0.105 0.000 1.080 108 D CB 0.150 41.014 40.800 0.107 0.000 1.160 108 D HN 0.533 nan 8.370 nan 0.000 0.607 109 E N -0.527 119.626 120.200 -0.078 0.000 2.482 109 E HA -0.161 4.163 4.350 -0.044 0.000 0.196 109 E C 0.439 176.853 176.600 -0.309 0.000 1.047 109 E CA 0.876 57.154 56.400 -0.203 0.000 0.869 109 E CB -0.694 28.852 29.700 -0.257 0.000 0.836 109 E HN 0.650 nan 8.360 nan 0.000 0.520 110 H N 0.068 119.171 119.070 0.054 0.000 2.551 110 H HA 0.336 4.866 4.556 -0.044 0.000 0.271 110 H C 0.871 176.232 175.328 0.055 0.000 0.984 110 H CA 0.248 56.324 56.048 0.046 0.000 1.164 110 H CB 0.805 30.594 29.762 0.045 0.000 1.437 110 H HN 0.343 nan 8.280 nan 0.000 0.550 111 G N 1.449 110.335 108.800 0.143 0.000 2.246 111 G HA2 -0.318 3.616 3.960 -0.044 0.000 0.273 111 G HA3 -0.318 3.616 3.960 -0.044 0.000 0.273 111 G C -0.053 175.008 174.900 0.268 0.000 1.055 111 G CA -0.143 45.040 45.100 0.139 0.000 0.851 111 G HN 0.369 nan 8.290 nan 0.000 0.500 112 R N -1.047 119.620 120.500 0.278 0.000 2.664 112 R HA 0.612 4.926 4.340 -0.044 0.000 0.286 112 R C 0.507 176.839 176.300 0.054 0.000 0.967 112 R CA -1.136 55.071 56.100 0.177 0.000 0.933 112 R CB 1.435 31.806 30.300 0.119 0.000 1.146 112 R HN 0.225 nan 8.270 nan 0.000 0.468 113 I N 2.697 123.116 120.570 -0.252 0.000 2.517 113 I HA -0.085 4.059 4.170 -0.044 0.000 0.285 113 I C 1.359 177.353 176.117 -0.205 0.000 1.106 113 I CA 0.265 61.196 61.300 -0.614 0.000 1.402 113 I CB 1.015 38.462 38.000 -0.921 0.000 1.399 113 I HN 0.557 nan 8.210 nan 0.000 0.535 114 Q N 3.918 123.621 119.800 -0.161 0.000 2.123 114 Q HA 0.063 4.377 4.340 -0.044 0.000 0.196 114 Q C 0.057 176.061 176.000 0.008 0.000 0.958 114 Q CA 1.333 57.127 55.803 -0.015 0.000 0.841 114 Q CB 0.509 29.248 28.738 0.003 0.000 0.915 114 Q HN 0.715 nan 8.270 nan 0.000 0.455 115 T N 0.572 115.099 114.554 -0.045 0.000 2.912 115 T HA 0.526 4.849 4.350 -0.044 0.000 0.299 115 T C -1.142 173.552 174.700 -0.010 0.000 1.052 115 T CA -0.614 61.484 62.100 -0.003 0.000 0.996 115 T CB 1.562 70.434 68.868 0.007 0.000 1.070 115 T HN 0.136 nan 8.240 nan 0.000 0.465 116 M N 2.790 122.423 119.600 0.056 0.000 2.457 116 M HA 0.489 4.943 4.480 -0.044 0.000 0.300 116 M C -1.890 174.456 176.300 0.076 0.000 1.141 116 M CA -0.520 54.830 55.300 0.084 0.000 0.901 116 M CB 2.206 34.930 32.600 0.208 0.000 1.687 116 M HN 0.692 nan 8.290 nan 0.000 0.449 117 Q N 2.404 122.273 119.800 0.116 0.000 2.304 117 Q HA 0.731 5.044 4.340 -0.044 0.000 0.270 117 Q C -1.166 174.929 176.000 0.159 0.000 1.035 117 Q CA -0.609 55.265 55.803 0.119 0.000 0.781 117 Q CB 2.464 31.278 28.738 0.127 0.000 1.261 117 Q HN 0.770 nan 8.270 nan 0.000 0.444 118 A N 2.867 125.770 122.820 0.139 0.000 2.267 118 A HA 0.554 4.848 4.320 -0.044 0.000 0.315 118 A C -1.507 176.232 177.584 0.257 0.000 1.297 118 A CA -0.360 51.857 52.037 0.300 0.000 0.865 118 A CB 0.227 19.468 19.000 0.402 0.000 1.165 118 A HN 0.639 nan 8.150 nan 0.000 0.513 119 Y N 3.903 124.313 120.300 0.183 0.000 2.350 119 Y HA 0.536 5.061 4.550 -0.042 0.000 0.340 119 Y C 0.290 176.316 175.900 0.212 0.000 1.006 119 Y CA 0.203 58.363 58.100 0.099 0.000 1.166 119 Y CB 0.665 39.115 38.460 -0.017 0.000 1.168 119 Y HN 0.755 nan 8.280 nan 0.000 0.502 120 W N 1.222 122.571 121.300 0.082 0.000 3.064 120 W HA 0.582 5.188 4.660 -0.089 0.000 0.328 120 W C -1.582 174.946 176.519 0.014 0.000 1.210 120 W CA -0.841 56.519 57.345 0.024 0.000 1.178 120 W CB 0.626 30.067 29.460 -0.033 0.000 1.416 120 W HN 0.529 nan 8.180 nan 0.000 0.568 121 S N -0.348 115.441 115.700 0.148 0.000 2.973 121 S HA 0.419 4.863 4.470 -0.044 0.000 0.317 121 S C 0.187 174.929 174.600 0.237 0.000 1.196 121 S CA -0.302 57.892 58.200 -0.010 0.000 0.894 121 S CB 2.159 65.300 63.200 -0.100 0.000 1.292 121 S HN 0.384 nan 8.310 nan 0.000 0.614 122 E N 1.108 121.381 120.200 0.120 0.000 2.274 122 E HA -0.012 4.312 4.350 -0.044 0.000 0.194 122 E C 1.903 178.559 176.600 0.093 0.000 0.996 122 E CA 1.148 57.623 56.400 0.124 0.000 0.840 122 E CB -0.798 28.941 29.700 0.065 0.000 0.772 122 E HN 0.628 nan 8.360 nan 0.000 0.491 123 V N -0.832 119.129 119.914 0.078 0.000 2.720 123 V HA -0.208 3.886 4.120 -0.044 0.000 0.256 123 V C 0.986 177.120 176.094 0.067 0.000 1.082 123 V CA 1.876 64.212 62.300 0.061 0.000 1.101 123 V CB -0.639 31.211 31.823 0.045 0.000 0.693 123 V HN 0.124 nan 8.190 nan 0.000 0.479 124 N N 0.177 118.938 118.700 0.102 0.000 2.270 124 N HA 0.345 5.059 4.740 -0.044 0.000 0.198 124 N C 0.181 175.715 175.510 0.039 0.000 1.117 124 N CA -0.071 53.027 53.050 0.080 0.000 0.845 124 N CB 0.407 38.971 38.487 0.127 0.000 0.980 124 N HN 0.441 nan 8.380 nan 0.000 0.486 125 L N 0.493 121.740 121.223 0.041 0.000 2.322 125 L HA 0.465 4.779 4.340 -0.044 0.000 0.279 125 L C -0.616 176.264 176.870 0.015 0.000 1.036 125 L CA -0.209 54.629 54.840 -0.004 0.000 0.807 125 L CB 1.469 43.519 42.059 -0.014 0.000 1.226 125 L HN -0.041 nan 8.230 nan 0.000 0.433 126 S N 2.046 117.752 115.700 0.010 0.000 2.548 126 S HA 0.336 4.780 4.470 -0.044 0.000 0.276 126 S C -0.562 174.065 174.600 0.045 0.000 1.129 126 S CA -0.391 57.827 58.200 0.029 0.000 0.931 126 S CB 2.369 65.579 63.200 0.017 0.000 1.068 126 S HN 0.455 nan 8.310 nan 0.000 0.480 127 V N 0.000 119.951 119.914 0.062 0.000 2.409 127 V HA 0.000 4.094 4.120 -0.044 0.000 0.244 127 V CA 0.000 62.342 62.300 0.070 0.000 1.235 127 V CB 0.000 31.867 31.823 0.074 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556