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 3oi1_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.096 176.300 -0.340 0.000 0.893 2 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 2 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 3 H N 1.787 120.858 119.070 0.001 0.000 2.974 3 H HA 0.511 5.067 4.556 -0.000 0.000 0.285 3 H C -0.712 174.617 175.328 0.002 0.000 1.227 3 H CA -0.706 55.343 56.048 0.001 0.000 1.569 3 H CB 1.360 31.123 29.762 0.002 0.000 1.648 3 H HN 0.568 nan 8.280 nan 0.000 0.521 4 L N 1.020 122.322 121.223 0.131 0.000 4.084 4 L HA 0.088 4.428 4.340 -0.000 0.000 0.540 4 L C -0.302 176.596 176.870 0.047 0.000 0.737 4 L CA 0.048 54.930 54.840 0.071 0.000 2.061 4 L CB -0.578 41.512 42.059 0.052 0.000 1.567 4 L HN -0.011 nan 8.230 nan 0.000 0.450 5 K N 1.472 121.902 120.400 0.050 0.000 2.826 5 K HA 0.232 4.552 4.320 -0.000 0.000 0.220 5 K C 0.525 177.138 176.600 0.022 0.000 0.914 5 K CA 0.935 57.240 56.287 0.031 0.000 0.997 5 K CB -1.202 31.316 32.500 0.031 0.000 0.829 5 K HN 0.831 nan 8.250 nan 0.000 0.469 6 S N -3.110 112.602 115.700 0.021 0.000 2.638 6 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 6 S C 0.283 174.890 174.600 0.012 0.000 1.157 6 S CA -0.867 57.342 58.200 0.015 0.000 0.826 6 S CB 1.357 64.566 63.200 0.017 0.000 1.139 6 S HN 0.113 nan 8.310 nan 0.000 0.474 7 G N 0.641 109.447 108.800 0.009 0.000 2.606 7 G HA2 0.444 4.404 3.960 -0.000 0.000 0.252 7 G HA3 0.444 4.404 3.960 -0.000 0.000 0.252 7 G C 0.068 174.978 174.900 0.016 0.000 1.206 7 G CA -0.668 44.437 45.100 0.008 0.000 0.861 7 G HN 0.637 nan 8.290 nan 0.000 0.561 8 R N 0.138 120.648 120.500 0.016 0.000 2.924 8 R HA 0.005 4.345 4.340 -0.000 0.000 0.272 8 R C 1.184 177.507 176.300 0.039 0.000 1.012 8 R CA 0.038 56.151 56.100 0.022 0.000 1.171 8 R CB 0.233 30.539 30.300 0.010 0.000 1.086 8 R HN 0.797 nan 8.270 nan 0.000 0.489 9 K N 0.835 121.257 120.400 0.037 0.000 2.339 9 K HA 0.115 4.435 4.320 -0.000 0.000 0.260 9 K C -0.341 176.296 176.600 0.061 0.000 0.989 9 K CA 0.243 56.553 56.287 0.037 0.000 0.888 9 K CB 0.194 32.711 32.500 0.029 0.000 0.983 9 K HN 0.396 nan 8.250 nan 0.000 0.515 10 L N 0.869 122.111 121.223 0.032 0.000 2.969 10 L HA 0.205 4.545 4.340 -0.000 0.000 0.250 10 L C -0.597 176.248 176.870 -0.041 0.000 0.953 10 L CA -0.698 54.148 54.840 0.012 0.000 1.066 10 L CB 1.201 43.266 42.059 0.010 0.000 1.497 10 L HN 0.751 nan 8.230 nan 0.000 0.512 11 N N 1.903 120.557 118.700 -0.076 0.000 2.443 11 N HA 0.543 5.283 4.740 -0.000 0.000 0.294 11 N C 0.263 175.646 175.510 -0.211 0.000 1.289 11 N CA -0.140 52.837 53.050 -0.121 0.000 0.966 11 N CB 0.837 39.254 38.487 -0.118 0.000 1.122 11 N HN 0.578 nan 8.380 nan 0.000 0.569 12 R N -1.888 118.451 120.500 -0.268 0.000 3.724 12 R HA -0.266 4.074 4.340 -0.000 0.000 0.538 12 R C -0.547 175.620 176.300 -0.222 0.000 0.241 12 R CA 1.439 57.293 56.100 -0.409 0.000 1.673 12 R CB -1.272 28.565 30.300 -0.771 0.000 1.001 12 R HN 0.916 nan 8.270 nan 0.000 0.567 13 H N -1.359 117.653 119.070 -0.098 0.000 2.615 13 H HA 0.527 5.083 4.556 -0.000 0.000 0.346 13 H C 1.171 176.480 175.328 -0.032 0.000 1.200 13 H CA -0.447 55.574 56.048 -0.044 0.000 1.264 13 H CB 1.086 30.842 29.762 -0.011 0.000 1.699 13 H HN 0.619 nan 8.280 nan 0.000 0.567 14 S N 0.896 116.730 115.700 0.223 0.000 2.412 14 S HA -0.358 4.112 4.470 -0.000 0.000 0.246 14 S C 2.057 176.730 174.600 0.122 0.000 1.073 14 S CA 2.809 61.085 58.200 0.126 0.000 1.186 14 S CB -1.563 61.698 63.200 0.101 0.000 1.084 14 S HN 0.885 nan 8.310 nan 0.000 0.434 15 S N 1.522 117.384 115.700 0.271 0.000 2.355 15 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 15 S C 2.040 176.671 174.600 0.052 0.000 1.031 15 S CA 1.256 59.551 58.200 0.158 0.000 0.993 15 S CB -1.266 62.054 63.200 0.199 0.000 0.859 15 S HN 0.735 nan 8.310 nan 0.000 0.453 16 H N 2.673 121.614 119.070 -0.215 0.000 2.267 16 H HA 0.004 4.560 4.556 -0.000 0.000 0.297 16 H C 2.437 177.554 175.328 -0.352 0.000 1.080 16 H CA 2.276 58.097 56.048 -0.378 0.000 1.278 16 H CB -0.709 28.581 29.762 -0.786 0.000 1.365 16 H HN 0.507 nan 8.280 nan 0.000 0.489 17 R N 0.429 120.786 120.500 -0.237 0.000 2.113 17 R HA -0.129 4.211 4.340 -0.000 0.000 0.244 17 R C 2.626 178.574 176.300 -0.586 0.000 1.142 17 R CA 1.894 57.729 56.100 -0.442 0.000 0.953 17 R CB -0.480 29.576 30.300 -0.408 0.000 0.860 17 R HN 0.403 nan 8.270 nan 0.000 0.438 18 L N 0.414 121.441 121.223 -0.326 0.000 2.005 18 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 18 L C 2.292 179.053 176.870 -0.182 0.000 1.072 18 L CA 2.231 56.931 54.840 -0.233 0.000 0.744 18 L CB -1.412 40.627 42.059 -0.034 0.000 0.895 18 L HN 0.379 nan 8.230 nan 0.000 0.433 19 A N 0.587 123.344 122.820 -0.106 0.000 1.915 19 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 19 A C 2.253 179.775 177.584 -0.104 0.000 1.198 19 A CA 2.318 54.307 52.037 -0.081 0.000 0.647 19 A CB -1.102 17.836 19.000 -0.104 0.000 0.825 19 A HN 0.569 nan 8.150 nan 0.000 0.456 20 L N -0.887 120.251 121.223 -0.141 0.000 1.933 20 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 20 L C 2.365 179.151 176.870 -0.139 0.000 1.078 20 L CA 2.413 57.170 54.840 -0.139 0.000 0.773 20 L CB -1.501 40.429 42.059 -0.215 0.000 0.890 20 L HN 0.567 nan 8.230 nan 0.000 0.434 21 Y N -0.238 119.885 120.300 -0.295 0.000 2.132 21 Y HA -0.398 4.152 4.550 -0.000 0.000 0.280 21 Y C 2.670 178.259 175.900 -0.520 0.000 1.193 21 Y CA 1.433 59.191 58.100 -0.570 0.000 1.157 21 Y CB -0.511 37.262 38.460 -1.145 0.000 0.966 21 Y HN 0.316 nan 8.280 nan 0.000 0.511 22 R N 0.504 120.884 120.500 -0.200 0.000 2.096 22 R HA -0.207 4.133 4.340 -0.000 0.000 0.229 22 R C 1.871 178.210 176.300 0.066 0.000 1.134 22 R CA 2.064 58.197 56.100 0.055 0.000 0.917 22 R CB -0.883 29.482 30.300 0.109 0.000 0.832 22 R HN 0.481 nan 8.270 nan 0.000 0.430 23 N N 0.507 119.222 118.700 0.025 0.000 2.111 23 N HA -0.274 4.466 4.740 -0.000 0.000 0.197 23 N C 1.905 177.442 175.510 0.045 0.000 1.011 23 N CA 1.675 54.742 53.050 0.030 0.000 0.880 23 N CB -0.162 38.331 38.487 0.010 0.000 1.031 23 N HN 0.356 nan 8.380 nan 0.000 0.444 24 Q N 0.078 119.905 119.800 0.044 0.000 2.119 24 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 24 Q C 2.330 178.384 176.000 0.089 0.000 0.972 24 Q CA 1.258 57.099 55.803 0.064 0.000 0.847 24 Q CB -0.134 28.643 28.738 0.065 0.000 0.903 24 Q HN 0.505 nan 8.270 nan 0.000 0.433 25 A N 1.835 124.733 122.820 0.131 0.000 1.873 25 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 25 A C 2.034 179.682 177.584 0.108 0.000 1.186 25 A CA 1.370 53.513 52.037 0.175 0.000 0.616 25 A CB -0.353 18.845 19.000 0.330 0.000 0.823 25 A HN 0.188 nan 8.150 nan 0.000 0.442 26 K N -0.176 120.281 120.400 0.094 0.000 2.052 26 K HA -0.187 4.133 4.320 -0.000 0.000 0.215 26 K C 2.428 179.022 176.600 -0.010 0.000 1.053 26 K CA 1.883 58.195 56.287 0.042 0.000 0.934 26 K CB -0.351 32.170 32.500 0.036 0.000 0.717 26 K HN 0.414 nan 8.250 nan 0.000 0.450 27 S N 1.090 116.793 115.700 0.006 0.000 2.368 27 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 27 S C 1.790 176.384 174.600 -0.010 0.000 1.030 27 S CA 0.823 59.011 58.200 -0.020 0.000 0.999 27 S CB -0.167 63.078 63.200 0.077 0.000 0.844 27 S HN 0.263 nan 8.310 nan 0.000 0.459 28 L N 0.804 122.058 121.223 0.050 0.000 2.093 28 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 28 L C 1.877 178.774 176.870 0.046 0.000 1.085 28 L CA 1.143 56.026 54.840 0.071 0.000 0.755 28 L CB -0.281 41.828 42.059 0.084 0.000 0.904 28 L HN 0.295 nan 8.230 nan 0.000 0.435 29 L N -0.416 120.822 121.223 0.026 0.000 2.056 29 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 29 L C 2.600 179.450 176.870 -0.033 0.000 1.078 29 L CA 1.834 56.684 54.840 0.016 0.000 0.749 29 L CB -1.577 40.498 42.059 0.027 0.000 0.901 29 L HN 0.194 nan 8.230 nan 0.000 0.433 30 T N -1.129 113.351 114.554 -0.123 0.000 2.684 30 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 30 T C 1.399 175.970 174.700 -0.215 0.000 1.036 30 T CA 1.573 63.527 62.100 -0.243 0.000 1.148 30 T CB -0.195 68.376 68.868 -0.495 0.000 0.863 30 T HN 0.364 nan 8.240 nan 0.000 0.436 31 H N -0.960 118.133 119.070 0.038 0.000 2.755 31 H HA 0.379 4.935 4.556 -0.000 0.000 0.273 31 H C 2.050 177.400 175.328 0.037 0.000 1.055 31 H CA 0.413 56.481 56.048 0.033 0.000 1.191 31 H CB 0.107 29.887 29.762 0.030 0.000 1.536 31 H HN 0.507 nan 8.280 nan 0.000 0.529 32 G N 1.618 110.497 108.800 0.131 0.000 2.494 32 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.252 32 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.252 32 G C 0.716 175.679 174.900 0.105 0.000 1.025 32 G CA 0.842 46.006 45.100 0.107 0.000 0.638 32 G HN 0.415 nan 8.290 nan 0.000 0.544 33 R N -0.671 119.898 120.500 0.115 0.000 2.628 33 R HA 0.748 5.088 4.340 -0.000 0.000 0.288 33 R C -1.382 174.974 176.300 0.094 0.000 0.980 33 R CA -0.772 55.379 56.100 0.085 0.000 0.891 33 R CB 1.667 32.004 30.300 0.060 0.000 1.188 33 R HN 0.189 nan 8.270 nan 0.000 0.450 34 I N 0.259 120.875 120.570 0.076 0.000 2.994 34 I HA 0.407 4.577 4.170 -0.000 0.000 0.306 34 I C -1.080 175.066 176.117 0.048 0.000 1.195 34 I CA -0.311 61.034 61.300 0.075 0.000 1.001 34 I CB 2.960 41.016 38.000 0.095 0.000 1.244 34 I HN 0.519 nan 8.210 nan 0.000 0.437 35 T N 3.506 118.084 114.554 0.040 0.000 2.840 35 T HA 0.743 5.093 4.350 -0.000 0.000 0.287 35 T C -0.407 174.310 174.700 0.028 0.000 0.991 35 T CA -0.529 61.588 62.100 0.028 0.000 0.964 35 T CB 1.133 70.012 68.868 0.017 0.000 0.954 35 T HN 0.794 nan 8.240 nan 0.000 0.438 36 T N -1.126 113.443 114.554 0.026 0.000 2.618 36 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 36 T C 0.175 174.885 174.700 0.017 0.000 1.027 36 T CA -0.835 61.279 62.100 0.023 0.000 1.063 36 T CB 0.894 69.780 68.868 0.030 0.000 1.440 36 T HN 0.558 nan 8.240 nan 0.000 0.505 37 T N -0.352 114.211 114.554 0.016 0.000 2.913 37 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 37 T C 1.623 176.330 174.700 0.011 0.000 1.029 37 T CA -0.238 61.869 62.100 0.011 0.000 1.104 37 T CB 0.578 69.450 68.868 0.008 0.000 0.964 37 T HN 0.535 nan 8.240 nan 0.000 0.532 38 V N 3.281 123.199 119.914 0.008 0.000 2.252 38 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 38 V C -0.339 175.759 176.094 0.007 0.000 1.056 38 V CA 1.726 64.030 62.300 0.006 0.000 1.022 38 V CB -2.086 29.739 31.823 0.003 0.000 0.641 38 V HN 0.727 nan 8.190 nan 0.000 0.445 39 P HA -0.203 nan 4.420 nan 0.000 0.214 39 P C 1.727 179.039 177.300 0.021 0.000 1.169 39 P CA 1.694 64.801 63.100 0.011 0.000 0.908 39 P CB -0.121 31.585 31.700 0.010 0.000 0.791 40 K N -0.973 119.444 120.400 0.027 0.000 2.152 40 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 40 K C 2.039 178.659 176.600 0.034 0.000 1.048 40 K CA 1.478 57.794 56.287 0.049 0.000 0.933 40 K CB -0.534 31.992 32.500 0.043 0.000 0.721 40 K HN 0.066 nan 8.250 nan 0.000 0.447 41 A N 1.759 124.590 122.820 0.019 0.000 1.826 41 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 41 A C 1.801 179.380 177.584 -0.008 0.000 1.212 41 A CA 1.430 53.474 52.037 0.011 0.000 0.605 41 A CB -0.442 18.565 19.000 0.012 0.000 0.861 41 A HN 0.155 nan 8.150 nan 0.000 0.447 42 K N -0.574 119.821 120.400 -0.009 0.000 2.163 42 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 42 K C 1.991 178.564 176.600 -0.044 0.000 1.048 42 K CA 2.035 58.310 56.287 -0.021 0.000 0.928 42 K CB -0.145 32.347 32.500 -0.014 0.000 0.716 42 K HN 0.556 nan 8.250 nan 0.000 0.459 43 E N 0.981 121.146 120.200 -0.058 0.000 2.072 43 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 43 E C 1.786 178.247 176.600 -0.232 0.000 0.982 43 E CA 0.599 56.910 56.400 -0.150 0.000 0.803 43 E CB -0.099 29.519 29.700 -0.136 0.000 0.755 43 E HN 0.177 nan 8.360 nan 0.000 0.453 44 L N 0.865 121.997 121.223 -0.151 0.000 2.081 44 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 44 L C 2.351 179.216 176.870 -0.009 0.000 1.080 44 L CA 1.929 56.716 54.840 -0.087 0.000 0.754 44 L CB -0.382 41.676 42.059 -0.001 0.000 0.893 44 L HN 0.246 nan 8.230 nan 0.000 0.433 45 R N -0.481 120.007 120.500 -0.020 0.000 2.103 45 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 45 R C 2.227 178.531 176.300 0.006 0.000 1.132 45 R CA 1.590 57.687 56.100 -0.004 0.000 0.925 45 R CB -1.614 28.672 30.300 -0.024 0.000 0.842 45 R HN 0.315 nan 8.270 nan 0.000 0.430 46 G N 0.572 109.361 108.800 -0.019 0.000 2.469 46 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 46 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 46 G C 1.287 176.211 174.900 0.041 0.000 1.136 46 G CA 0.745 45.837 45.100 -0.012 0.000 0.759 46 G HN 0.394 nan 8.290 nan 0.000 0.562 47 F N 0.457 120.342 119.950 -0.109 0.000 2.325 47 F HA 0.108 4.635 4.527 -0.000 0.000 0.299 47 F C 2.349 178.170 175.800 0.034 0.000 1.090 47 F CA 0.806 58.768 58.000 -0.063 0.000 1.392 47 F CB 0.351 39.247 39.000 -0.174 0.000 1.053 47 F HN 0.007 nan 8.300 nan 0.000 0.521 48 V N -0.456 119.557 119.914 0.164 0.000 2.575 48 V HA -0.138 3.982 4.120 -0.000 0.000 0.242 48 V C 1.836 177.965 176.094 0.057 0.000 1.045 48 V CA 1.380 63.743 62.300 0.105 0.000 1.065 48 V CB -0.469 31.437 31.823 0.138 0.000 0.717 48 V HN 0.112 nan 8.190 nan 0.000 0.467 49 D N -0.037 120.415 120.400 0.088 0.000 2.157 49 D HA -0.275 4.365 4.640 -0.000 0.000 0.191 49 D C 2.037 178.443 176.300 0.177 0.000 1.004 49 D CA 2.150 56.248 54.000 0.163 0.000 0.854 49 D CB -0.232 40.607 40.800 0.065 0.000 0.936 49 D HN 0.596 nan 8.370 nan 0.000 0.446 50 H N 0.174 119.228 119.070 -0.026 0.000 2.319 50 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 50 H C 2.207 177.492 175.328 -0.072 0.000 1.092 50 H CA 1.403 57.411 56.048 -0.066 0.000 1.302 50 H CB -0.561 29.094 29.762 -0.178 0.000 1.373 50 H HN 0.118 nan 8.280 nan 0.000 0.497 51 L N -0.246 120.839 121.223 -0.229 0.000 2.012 51 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 51 L C 2.363 179.074 176.870 -0.265 0.000 1.073 51 L CA 0.970 55.638 54.840 -0.286 0.000 0.748 51 L CB -0.546 41.415 42.059 -0.163 0.000 0.891 51 L HN 0.327 nan 8.230 nan 0.000 0.431 52 I N -0.536 119.915 120.570 -0.199 0.000 2.052 52 I HA -0.383 3.787 4.170 -0.000 0.000 0.235 52 I C 2.570 178.464 176.117 -0.373 0.000 1.046 52 I CA 1.752 62.864 61.300 -0.312 0.000 1.308 52 I CB -1.751 35.995 38.000 -0.424 0.000 1.031 52 I HN 0.395 nan 8.210 nan 0.000 0.395 53 H N 0.626 119.510 119.070 -0.311 0.000 2.362 53 H HA -0.227 4.329 4.556 -0.000 0.000 0.294 53 H C 2.272 177.446 175.328 -0.257 0.000 1.113 53 H CA 2.040 57.964 56.048 -0.207 0.000 1.253 53 H CB 0.011 29.782 29.762 0.014 0.000 1.363 53 H HN 0.102 nan 8.280 nan 0.000 0.494 54 L N 0.559 121.643 121.223 -0.230 0.000 2.042 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 54 L C 2.877 179.531 176.870 -0.359 0.000 1.076 54 L CA 1.808 56.497 54.840 -0.252 0.000 0.749 54 L CB -1.044 40.825 42.059 -0.317 0.000 0.893 54 L HN 0.275 nan 8.230 nan 0.000 0.432 55 A N -1.726 120.702 122.820 -0.652 0.000 2.119 55 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 55 A C 2.318 179.459 177.584 -0.737 0.000 1.153 55 A CA 1.250 52.490 52.037 -1.329 0.000 0.692 55 A CB -0.376 17.699 19.000 -1.542 0.000 0.799 55 A HN 0.300 nan 8.150 nan 0.000 0.458 56 K N 0.402 120.497 120.400 -0.508 0.000 2.026 56 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 56 K C 0.813 177.255 176.600 -0.265 0.000 1.048 56 K CA 0.793 56.843 56.287 -0.394 0.000 0.929 56 K CB -0.106 32.083 32.500 -0.519 0.000 0.713 56 K HN 0.523 nan 8.250 nan 0.000 0.439 57 R N -0.972 119.397 120.500 -0.218 0.000 2.694 57 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 57 R C 1.077 177.372 176.300 -0.008 0.000 1.061 57 R CA 0.398 56.453 56.100 -0.075 0.000 1.133 57 R CB 0.517 30.809 30.300 -0.012 0.000 1.020 57 R HN 0.342 nan 8.270 nan 0.000 0.475 58 G N 1.024 109.872 108.800 0.080 0.000 2.850 58 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.211 58 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.211 58 G C -0.053 174.980 174.900 0.223 0.000 1.124 58 G CA -0.297 44.926 45.100 0.205 0.000 0.769 58 G HN 0.795 nan 8.290 nan 0.000 0.535 59 D N 1.394 121.882 120.400 0.146 0.000 2.533 59 D HA -0.101 4.539 4.640 -0.000 0.000 0.236 59 D C 1.848 178.209 176.300 0.102 0.000 1.137 59 D CA -0.305 53.760 54.000 0.109 0.000 0.867 59 D CB 1.525 42.392 40.800 0.110 0.000 1.170 59 D HN 0.200 nan 8.370 nan 0.000 0.474 60 L N 2.696 123.944 121.223 0.042 0.000 2.151 60 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 60 L C 2.366 179.266 176.870 0.051 0.000 1.084 60 L CA 1.633 56.466 54.840 -0.011 0.000 0.764 60 L CB -0.564 41.484 42.059 -0.018 0.000 0.891 60 L HN 0.622 nan 8.230 nan 0.000 0.435 61 H N 0.032 119.103 119.070 0.001 0.000 2.251 61 H HA -0.271 4.285 4.556 -0.000 0.000 0.294 61 H C 2.217 177.568 175.328 0.039 0.000 1.078 61 H CA 1.687 57.744 56.048 0.016 0.000 1.246 61 H CB -0.003 29.774 29.762 0.026 0.000 1.358 61 H HN 0.599 nan 8.280 nan 0.000 0.488 62 A N 1.361 124.203 122.820 0.037 0.000 1.929 62 A HA -0.335 3.985 4.320 -0.000 0.000 0.221 62 A C 2.461 180.117 177.584 0.120 0.000 1.211 62 A CA 2.259 54.333 52.037 0.062 0.000 0.657 62 A CB -1.029 18.096 19.000 0.209 0.000 0.827 62 A HN 0.568 nan 8.150 nan 0.000 0.462 63 R N -0.334 120.174 120.500 0.012 0.000 2.127 63 R HA -0.217 4.123 4.340 -0.000 0.000 0.228 63 R C 2.537 178.768 176.300 -0.116 0.000 1.125 63 R CA 2.157 58.100 56.100 -0.262 0.000 0.904 63 R CB -0.390 29.621 30.300 -0.482 0.000 0.831 63 R HN 0.667 nan 8.270 nan 0.000 0.431 64 R N 0.291 120.734 120.500 -0.095 0.000 2.139 64 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 64 R C 2.332 178.598 176.300 -0.058 0.000 1.145 64 R CA 1.248 57.314 56.100 -0.056 0.000 0.976 64 R CB -0.735 29.560 30.300 -0.009 0.000 0.866 64 R HN 0.198 nan 8.270 nan 0.000 0.449 65 L N 1.134 122.285 121.223 -0.120 0.000 1.943 65 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 65 L C 2.426 179.269 176.870 -0.045 0.000 1.074 65 L CA 1.541 56.307 54.840 -0.123 0.000 0.759 65 L CB -0.718 41.206 42.059 -0.225 0.000 0.888 65 L HN -0.051 nan 8.230 nan 0.000 0.433 66 V N -0.492 119.411 119.914 -0.017 0.000 2.453 66 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 66 V C 2.405 178.518 176.094 0.031 0.000 1.068 66 V CA 0.912 63.222 62.300 0.017 0.000 1.070 66 V CB -0.633 31.265 31.823 0.125 0.000 0.664 66 V HN 0.339 nan 8.190 nan 0.000 0.461 67 L N -0.306 120.923 121.223 0.012 0.000 2.353 67 L HA -0.075 4.265 4.340 -0.000 0.000 0.220 67 L C 2.467 179.352 176.870 0.025 0.000 1.133 67 L CA 1.592 56.438 54.840 0.010 0.000 0.798 67 L CB -1.284 40.764 42.059 -0.018 0.000 0.922 67 L HN 0.374 nan 8.230 nan 0.000 0.445 68 R N -0.685 119.832 120.500 0.028 0.000 2.090 68 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 68 R C 1.480 177.827 176.300 0.078 0.000 1.110 68 R CA 1.024 57.151 56.100 0.046 0.000 0.973 68 R CB 0.133 30.459 30.300 0.044 0.000 0.869 68 R HN 0.403 nan 8.270 nan 0.000 0.440 69 D N 0.551 121.007 120.400 0.092 0.000 2.296 69 D HA 0.035 4.675 4.640 -0.000 0.000 0.248 69 D C 0.781 177.167 176.300 0.142 0.000 1.162 69 D CA 0.295 54.392 54.000 0.162 0.000 0.956 69 D CB -0.560 40.359 40.800 0.198 0.000 1.011 69 D HN -0.046 nan 8.370 nan 0.000 0.404 70 L N 1.071 122.370 121.223 0.126 0.000 2.554 70 L HA -0.057 4.283 4.340 -0.000 0.000 0.293 70 L C 1.206 178.114 176.870 0.064 0.000 1.252 70 L CA 0.235 55.131 54.840 0.093 0.000 0.862 70 L CB 0.046 42.152 42.059 0.080 0.000 1.113 70 L HN 0.051 nan 8.230 nan 0.000 0.510 71 Q N 0.149 119.978 119.800 0.048 0.000 2.316 71 Q HA 0.062 4.402 4.340 -0.000 0.000 0.235 71 Q C -0.245 175.766 176.000 0.018 0.000 0.863 71 Q CA 0.103 55.925 55.803 0.032 0.000 0.939 71 Q CB 0.456 29.212 28.738 0.029 0.000 1.108 71 Q HN 0.633 nan 8.270 nan 0.000 0.522 72 D N -0.165 120.247 120.400 0.019 0.000 2.338 72 D HA 0.031 4.671 4.640 -0.000 0.000 0.255 72 D C 1.001 177.304 176.300 0.004 0.000 1.237 72 D CA 0.012 54.018 54.000 0.010 0.000 0.883 72 D CB 1.229 42.035 40.800 0.009 0.000 1.087 72 D HN -0.054 nan 8.370 nan 0.000 0.485 73 V N 4.460 124.369 119.914 -0.007 0.000 2.282 73 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 73 V C 2.368 178.453 176.094 -0.016 0.000 1.057 73 V CA 1.598 63.885 62.300 -0.023 0.000 1.032 73 V CB -0.616 31.189 31.823 -0.030 0.000 0.645 73 V HN 0.475 nan 8.190 nan 0.000 0.447 74 K N 0.030 120.426 120.400 -0.008 0.000 1.988 74 K HA -0.196 4.124 4.320 -0.000 0.000 0.221 74 K C 2.072 178.677 176.600 0.008 0.000 1.053 74 K CA 1.653 57.938 56.287 -0.002 0.000 0.959 74 K CB -1.059 31.441 32.500 -0.001 0.000 0.728 74 K HN 0.235 nan 8.250 nan 0.000 0.447 75 L N 0.824 122.053 121.223 0.011 0.000 1.991 75 L HA -0.241 4.099 4.340 -0.000 0.000 0.221 75 L C 2.188 179.087 176.870 0.047 0.000 1.079 75 L CA 1.792 56.644 54.840 0.020 0.000 0.778 75 L CB -1.150 40.919 42.059 0.017 0.000 0.893 75 L HN 0.158 nan 8.230 nan 0.000 0.437 76 V N 0.101 120.047 119.914 0.054 0.000 2.282 76 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 76 V C 2.759 178.939 176.094 0.143 0.000 1.057 76 V CA 2.086 64.452 62.300 0.111 0.000 1.032 76 V CB -0.592 31.250 31.823 0.032 0.000 0.645 76 V HN 0.480 nan 8.190 nan 0.000 0.447 77 R N -0.125 120.403 120.500 0.047 0.000 2.154 77 R HA -0.309 4.031 4.340 -0.000 0.000 0.236 77 R C 2.461 178.816 176.300 0.091 0.000 1.121 77 R CA 2.534 58.664 56.100 0.050 0.000 0.915 77 R CB -0.619 29.687 30.300 0.010 0.000 0.856 77 R HN 0.493 nan 8.270 nan 0.000 0.431 78 K N 0.795 121.228 120.400 0.055 0.000 2.097 78 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 78 K C 2.147 178.781 176.600 0.056 0.000 1.052 78 K CA 1.842 58.154 56.287 0.042 0.000 0.932 78 K CB -0.341 32.174 32.500 0.024 0.000 0.716 78 K HN 0.217 nan 8.250 nan 0.000 0.455 79 L N 0.162 121.437 121.223 0.086 0.000 1.989 79 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 79 L C 2.251 179.134 176.870 0.022 0.000 1.071 79 L CA 1.879 56.756 54.840 0.061 0.000 0.749 79 L CB -0.484 41.639 42.059 0.105 0.000 0.890 79 L HN 0.274 nan 8.230 nan 0.000 0.431 80 F N 0.542 120.465 119.950 -0.045 0.000 2.084 80 F HA -0.235 4.292 4.527 -0.000 0.000 0.296 80 F C 2.553 178.322 175.800 -0.051 0.000 1.111 80 F CA 1.732 59.701 58.000 -0.052 0.000 1.224 80 F CB -0.193 38.778 39.000 -0.047 0.000 0.991 80 F HN 0.231 nan 8.300 nan 0.000 0.471 81 D N -0.294 120.194 120.400 0.147 0.000 2.106 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 81 D C 1.964 178.267 176.300 0.005 0.000 0.977 81 D CA 1.225 55.263 54.000 0.062 0.000 0.844 81 D CB -0.532 40.298 40.800 0.051 0.000 1.002 81 D HN 0.354 nan 8.370 nan 0.000 0.461 82 E N 0.064 120.264 120.200 0.000 0.000 2.122 82 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 82 E C 2.212 178.773 176.600 -0.064 0.000 0.977 82 E CA 0.243 56.625 56.400 -0.029 0.000 0.820 82 E CB 0.391 30.082 29.700 -0.015 0.000 0.770 82 E HN 0.151 nan 8.360 nan 0.000 0.462 83 I N 0.864 121.400 120.570 -0.057 0.000 2.260 83 I HA -0.077 4.093 4.170 -0.000 0.000 0.237 83 I C 2.563 178.594 176.117 -0.143 0.000 1.075 83 I CA 0.892 62.145 61.300 -0.079 0.000 1.376 83 I CB -1.437 36.555 38.000 -0.014 0.000 1.107 83 I HN 0.019 nan 8.210 nan 0.000 0.420 84 A N 2.193 124.930 122.820 -0.139 0.000 1.909 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 84 A C 0.155 177.632 177.584 -0.179 0.000 1.223 84 A CA 2.579 54.509 52.037 -0.178 0.000 0.658 84 A CB -2.366 16.456 19.000 -0.296 0.000 0.831 84 A HN 0.288 nan 8.150 nan 0.000 0.462 85 P HA -0.204 nan 4.420 nan 0.000 0.216 85 P C 1.352 178.524 177.300 -0.213 0.000 1.154 85 P CA 1.743 64.752 63.100 -0.151 0.000 0.865 85 P CB -0.235 31.395 31.700 -0.117 0.000 0.789 86 R N -2.445 117.840 120.500 -0.358 0.000 2.185 86 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 86 R C 1.514 177.499 176.300 -0.525 0.000 1.159 86 R CA 1.376 57.171 56.100 -0.507 0.000 0.988 86 R CB -0.520 29.314 30.300 -0.777 0.000 0.871 86 R HN 0.347 nan 8.270 nan 0.000 0.458 87 Y N -1.690 118.563 120.300 -0.078 0.000 2.854 87 Y HA 0.172 4.722 4.550 -0.000 0.000 0.174 87 Y C 1.869 177.742 175.900 -0.046 0.000 0.895 87 Y CA -0.557 57.518 58.100 -0.042 0.000 1.392 87 Y CB -0.540 37.831 38.460 -0.150 0.000 1.071 87 Y HN -0.218 nan 8.280 nan 0.000 0.446 88 R N -0.066 120.486 120.500 0.087 0.000 3.154 88 R HA -0.283 4.057 4.340 -0.000 0.000 0.235 88 R C 0.350 176.673 176.300 0.039 0.000 0.808 88 R CA 2.343 58.443 56.100 0.001 0.000 1.801 88 R CB -2.053 28.220 30.300 -0.046 0.000 1.411 88 R HN 0.636 nan 8.270 nan 0.000 0.589 89 D N 0.407 120.845 120.400 0.062 0.000 2.339 89 D HA 0.097 4.737 4.640 -0.000 0.000 0.217 89 D C 0.596 176.960 176.300 0.106 0.000 1.050 89 D CA 0.131 54.170 54.000 0.064 0.000 0.856 89 D CB -0.013 40.811 40.800 0.041 0.000 0.922 89 D HN 0.254 nan 8.370 nan 0.000 0.518 90 R N 1.354 121.964 120.500 0.183 0.000 2.294 90 R HA 0.211 4.551 4.340 -0.000 0.000 0.319 90 R C -0.333 176.112 176.300 0.242 0.000 0.984 90 R CA -0.399 55.834 56.100 0.221 0.000 0.861 90 R CB 0.853 31.355 30.300 0.337 0.000 1.104 90 R HN -0.114 nan 8.270 nan 0.000 0.451 91 Q N 3.622 123.493 119.800 0.119 0.000 2.490 91 Q HA 0.244 4.584 4.340 -0.000 0.000 0.226 91 Q C -0.263 175.703 176.000 -0.057 0.000 1.132 91 Q CA 0.358 56.219 55.803 0.097 0.000 0.928 91 Q CB 0.662 29.436 28.738 0.059 0.000 1.299 91 Q HN 0.963 nan 8.270 nan 0.000 0.528 92 G N 1.778 110.462 108.800 -0.193 0.000 2.916 92 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.533 92 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.533 92 G C 0.465 174.799 174.900 -0.943 0.000 1.516 92 G CA -0.280 44.364 45.100 -0.760 0.000 0.944 92 G HN 1.508 nan 8.290 nan 0.000 0.555 93 G N -1.453 106.785 108.800 -0.936 0.000 2.204 93 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.244 93 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.244 93 G C 0.343 174.941 174.900 -0.503 0.000 1.062 93 G CA 0.878 45.661 45.100 -0.528 0.000 0.798 93 G HN 1.903 nan 8.290 nan 0.000 0.496 94 Y N 0.538 120.672 120.300 -0.276 0.000 2.871 94 Y HA 0.530 5.080 4.550 -0.000 0.000 0.378 94 Y C 1.304 177.029 175.900 -0.291 0.000 1.069 94 Y CA 0.437 58.219 58.100 -0.530 0.000 1.662 94 Y CB 0.211 38.038 38.460 -1.054 0.000 1.561 94 Y HN 0.287 nan 8.280 nan 0.000 0.483 95 T N 0.729 115.240 114.554 -0.072 0.000 3.393 95 T HA 0.386 4.736 4.350 -0.000 0.000 0.359 95 T C -1.551 173.141 174.700 -0.014 0.000 1.380 95 T CA -0.822 61.269 62.100 -0.015 0.000 1.132 95 T CB 1.098 69.961 68.868 -0.009 0.000 1.284 95 T HN 0.424 nan 8.240 nan 0.000 0.477 96 R N 3.226 123.733 120.500 0.012 0.000 2.750 96 R HA 0.840 5.180 4.340 -0.000 0.000 0.281 96 R C -1.688 174.619 176.300 0.011 0.000 0.972 96 R CA -0.684 55.420 56.100 0.008 0.000 0.912 96 R CB 1.932 32.243 30.300 0.019 0.000 1.187 96 R HN 0.458 nan 8.270 nan 0.000 0.464 97 V N 5.844 125.760 119.914 0.003 0.000 2.444 97 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 97 V C -0.662 175.435 176.094 0.005 0.000 1.022 97 V CA -0.662 61.641 62.300 0.005 0.000 0.850 97 V CB 1.663 33.485 31.823 -0.001 0.000 0.992 97 V HN 0.605 nan 8.190 nan 0.000 0.426 98 L N 5.352 126.580 121.223 0.009 0.000 2.376 98 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 98 L C 0.053 176.927 176.870 0.007 0.000 0.987 98 L CA -0.810 54.035 54.840 0.008 0.000 0.828 98 L CB 2.052 44.117 42.059 0.010 0.000 1.249 98 L HN 0.476 nan 8.230 nan 0.000 0.409 99 K N 3.484 123.887 120.400 0.005 0.000 2.412 99 K HA 0.249 4.569 4.320 -0.000 0.000 0.284 99 K C -0.711 175.892 176.600 0.005 0.000 1.046 99 K CA -0.604 55.685 56.287 0.004 0.000 0.999 99 K CB 1.006 33.507 32.500 0.002 0.000 0.941 99 K HN 0.215 nan 8.250 nan 0.000 0.474 100 L N 2.551 123.777 121.223 0.005 0.000 2.292 100 L HA 0.210 4.550 4.340 -0.000 0.000 0.284 100 L C 0.483 177.355 176.870 0.004 0.000 1.065 100 L CA -0.037 54.806 54.840 0.005 0.000 0.806 100 L CB 0.955 43.017 42.059 0.006 0.000 1.175 100 L HN 0.709 nan 8.230 nan 0.000 0.431 101 A N 3.717 126.539 122.820 0.003 0.000 2.386 101 A HA 0.523 4.843 4.320 -0.000 0.000 0.248 101 A C -0.140 177.445 177.584 0.002 0.000 1.082 101 A CA -0.037 52.002 52.037 0.002 0.000 0.789 101 A CB -0.086 18.916 19.000 0.002 0.000 1.025 101 A HN 0.811 nan 8.150 nan 0.000 0.490 102 E N -0.294 119.907 120.200 0.002 0.000 7.592 102 E HA -0.082 4.268 4.350 -0.000 0.000 0.435 102 E C -0.931 175.670 176.600 0.002 0.000 0.467 102 E CA -0.026 56.375 56.400 0.002 0.000 0.881 102 E CB -0.089 29.612 29.700 0.001 0.000 0.959 102 E HN 0.800 nan 8.360 nan 0.000 0.262 103 R N 2.249 122.750 120.500 0.001 0.000 2.758 103 R HA 0.546 4.886 4.340 -0.000 0.000 0.265 103 R C -0.048 176.253 176.300 0.001 0.000 1.016 103 R CA -1.184 54.917 56.100 0.001 0.000 1.040 103 R CB 0.638 30.939 30.300 0.001 0.000 1.152 103 R HN 0.310 nan 8.270 nan 0.000 0.503 104 R N 1.239 121.740 120.500 0.002 0.000 2.504 104 R HA -0.044 4.296 4.340 -0.000 0.000 0.291 104 R C 0.272 176.573 176.300 0.001 0.000 0.974 104 R CA 0.535 56.636 56.100 0.001 0.000 1.077 104 R CB 0.136 30.437 30.300 0.002 0.000 0.926 104 R HN 0.340 nan 8.270 nan 0.000 0.407 105 R N 2.777 123.278 120.500 0.001 0.000 4.164 105 R HA 0.137 4.477 4.340 -0.000 0.000 0.195 105 R C 0.666 176.967 176.300 0.001 0.000 1.712 105 R CA 0.410 56.511 56.100 0.001 0.000 1.457 105 R CB 0.306 30.606 30.300 0.001 0.000 1.387 105 R HN 0.904 nan 8.270 nan 0.000 0.785 106 G N 0.763 109.564 108.800 0.001 0.000 3.858 106 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.164 106 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.164 106 G C 0.084 174.984 174.900 0.000 0.000 1.116 106 G CA 0.114 45.215 45.100 0.001 0.000 0.830 106 G HN 0.500 nan 8.290 nan 0.000 0.666 107 D N -1.718 118.682 120.400 0.000 0.000 3.360 107 D HA 0.105 4.745 4.640 -0.000 0.000 0.383 107 D C 1.353 177.652 176.300 -0.001 0.000 1.046 107 D CA 0.778 54.778 54.000 -0.001 0.000 0.932 107 D CB -1.090 39.710 40.800 -0.001 0.000 1.778 107 D HN 1.309 nan 8.370 nan 0.000 0.293 108 G N 0.656 109.456 108.800 -0.000 0.000 2.186 108 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.266 108 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.266 108 G C 0.746 175.646 174.900 -0.000 0.000 0.982 108 G CA 0.690 45.790 45.100 -0.000 0.000 0.670 108 G HN 1.333 nan 8.290 nan 0.000 0.533 109 A N 1.461 124.281 122.820 -0.000 0.000 2.537 109 A HA 0.527 4.847 4.320 -0.000 0.000 0.260 109 A C -0.826 176.759 177.584 0.001 0.000 1.082 109 A CA -0.137 51.900 52.037 0.000 0.000 0.765 109 A CB 0.188 19.188 19.000 0.000 0.000 1.019 109 A HN 0.348 nan 8.150 nan 0.000 0.507 110 P HA 0.215 nan 4.420 nan 0.000 0.268 110 P C -0.460 176.842 177.300 0.004 0.000 1.205 110 P CA 0.335 63.436 63.100 0.002 0.000 0.771 110 P CB 0.731 32.432 31.700 0.002 0.000 0.858 111 L N 1.616 122.842 121.223 0.004 0.000 2.299 111 L HA 0.889 5.229 4.340 -0.000 0.000 0.268 111 L C 0.205 177.080 176.870 0.008 0.000 1.012 111 L CA -1.077 53.767 54.840 0.006 0.000 0.816 111 L CB 1.779 43.842 42.059 0.007 0.000 1.355 111 L HN 0.436 nan 8.230 nan 0.000 0.457 112 A N 0.811 123.637 122.820 0.010 0.000 2.577 112 A HA 0.585 4.905 4.320 -0.000 0.000 0.297 112 A C -1.761 175.833 177.584 0.016 0.000 1.060 112 A CA -0.497 51.547 52.037 0.012 0.000 0.697 112 A CB 1.210 20.216 19.000 0.010 0.000 1.281 112 A HN 0.337 nan 8.150 nan 0.000 0.402 113 L N 1.375 122.608 121.223 0.017 0.000 2.367 113 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 113 L C -0.073 176.812 176.870 0.026 0.000 1.129 113 L CA 0.157 55.010 54.840 0.022 0.000 0.839 113 L CB 1.351 43.423 42.059 0.021 0.000 1.133 113 L HN 0.449 nan 8.230 nan 0.000 0.453 114 V N 4.324 124.259 119.914 0.035 0.000 2.284 114 V HA 0.310 4.430 4.120 -0.000 0.000 0.274 114 V C 0.212 176.337 176.094 0.051 0.000 1.023 114 V CA -0.748 61.576 62.300 0.040 0.000 0.808 114 V CB 1.061 32.910 31.823 0.042 0.000 1.035 114 V HN 0.712 nan 8.190 nan 0.000 0.445 115 E N 2.351 122.580 120.200 0.048 0.000 2.319 115 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 115 E C 0.672 177.316 176.600 0.074 0.000 1.050 115 E CA -0.354 56.082 56.400 0.060 0.000 0.878 115 E CB 1.592 31.324 29.700 0.053 0.000 1.066 115 E HN 0.505 nan 8.360 nan 0.000 0.406 116 L N 2.484 123.766 121.223 0.099 0.000 2.034 116 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 116 L C -0.114 176.862 176.870 0.176 0.000 1.074 116 L CA 0.727 55.648 54.840 0.135 0.000 0.748 116 L CB 0.435 42.591 42.059 0.162 0.000 0.905 116 L HN 0.421 nan 8.230 nan 0.000 0.439 117 V N -0.109 119.925 119.914 0.199 0.000 2.745 117 V HA -0.058 4.062 4.120 -0.000 0.000 0.400 117 V C -1.277 174.972 176.094 0.260 0.000 0.923 117 V CA -0.361 62.063 62.300 0.207 0.000 1.874 117 V CB 0.775 32.701 31.823 0.173 0.000 2.381 117 V HN 0.508 nan 8.190 nan 0.000 0.483 118 E N 0.000 120.287 120.200 0.144 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.461 56.400 0.102 0.000 0.976 118 E CB 0.000 29.724 29.700 0.041 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440