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 3oat_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.132 0.000 1.302 2 R N 0.230 120.751 120.500 0.036 0.000 2.851 2 R HA -0.082 4.259 4.340 0.000 0.000 0.476 2 R C -1.055 175.348 176.300 0.171 0.000 0.540 2 R CA 0.683 56.838 56.100 0.091 0.000 1.384 2 R CB -1.517 28.833 30.300 0.083 0.000 2.051 2 R HN 0.665 nan 8.270 nan 0.000 0.360 3 H N 2.575 121.642 119.070 -0.006 0.000 3.248 3 H HA 0.101 4.657 4.556 0.000 0.000 0.258 3 H C 0.967 176.291 175.328 -0.007 0.000 0.923 3 H CA 1.078 57.122 56.048 -0.006 0.000 1.416 3 H CB 0.246 30.005 29.762 -0.005 0.000 1.523 3 H HN 0.067 nan 8.280 nan 0.000 0.528 4 R N 0.544 121.080 120.500 0.060 0.000 3.908 4 R HA -0.172 4.168 4.340 0.000 0.000 0.381 4 R C -0.415 175.898 176.300 0.022 0.000 1.135 4 R CA 0.478 56.592 56.100 0.024 0.000 0.990 4 R CB -1.730 28.587 30.300 0.028 0.000 1.557 4 R HN 0.568 nan 8.270 nan 0.000 0.535 5 K N 1.033 121.450 120.400 0.029 0.000 2.110 5 K HA 0.469 4.789 4.320 0.000 0.000 0.263 5 K C 0.653 177.255 176.600 0.003 0.000 0.975 5 K CA -0.085 56.212 56.287 0.017 0.000 0.895 5 K CB 1.510 34.024 32.500 0.023 0.000 1.060 5 K HN 0.208 nan 8.250 nan 0.000 0.448 6 S N -0.273 115.423 115.700 -0.006 0.000 2.689 6 S HA 0.829 5.299 4.470 0.000 0.000 0.306 6 S C -0.054 174.535 174.600 -0.018 0.000 1.104 6 S CA -0.496 57.695 58.200 -0.016 0.000 0.973 6 S CB 1.708 64.891 63.200 -0.028 0.000 1.121 6 S HN 0.897 nan 8.310 nan 0.000 0.523 7 G N 1.133 109.917 108.800 -0.027 0.000 3.380 7 G HA2 -0.063 3.897 3.960 0.000 0.000 0.685 7 G HA3 -0.063 3.897 3.960 0.000 0.000 0.685 7 G C -0.697 174.201 174.900 -0.003 0.000 1.136 7 G CA -1.103 43.981 45.100 -0.027 0.000 1.011 7 G HN 0.804 nan 8.290 nan 0.000 0.471 8 R N 1.298 121.801 120.500 0.005 0.000 2.522 8 R HA 0.199 4.539 4.340 0.000 0.000 0.284 8 R C 1.763 178.099 176.300 0.060 0.000 1.032 8 R CA 0.476 56.597 56.100 0.036 0.000 1.049 8 R CB 0.717 31.050 30.300 0.056 0.000 0.956 8 R HN 0.776 nan 8.270 nan 0.000 0.422 9 Q N 3.250 123.072 119.800 0.038 0.000 2.230 9 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 9 Q C 0.124 176.140 176.000 0.026 0.000 0.963 9 Q CA 0.702 56.523 55.803 0.030 0.000 0.866 9 Q CB 0.243 28.988 28.738 0.011 0.000 0.931 9 Q HN 0.488 nan 8.270 nan 0.000 0.452 10 L N 1.587 122.826 121.223 0.026 0.000 3.839 10 L HA -0.293 4.047 4.340 0.000 0.000 0.416 10 L C -0.496 176.343 176.870 -0.052 0.000 1.195 10 L CA 1.731 56.574 54.840 0.005 0.000 0.946 10 L CB -2.829 39.254 42.059 0.039 0.000 1.891 10 L HN 0.609 nan 8.230 nan 0.000 0.963 11 N N -1.326 117.345 118.700 -0.047 0.000 2.701 11 N HA -0.268 4.472 4.740 0.000 0.000 0.250 11 N C 0.931 176.367 175.510 -0.124 0.000 1.046 11 N CA 1.383 54.391 53.050 -0.071 0.000 0.733 11 N CB -0.115 38.333 38.487 -0.066 0.000 0.973 11 N HN 0.637 nan 8.380 nan 0.000 0.541 12 R N -0.327 120.096 120.500 -0.128 0.000 3.379 12 R HA 0.475 4.815 4.340 0.000 0.000 0.189 12 R C -0.736 175.514 176.300 -0.084 0.000 1.353 12 R CA -0.687 55.294 56.100 -0.198 0.000 0.804 12 R CB 0.573 30.676 30.300 -0.328 0.000 1.496 12 R HN 0.220 nan 8.270 nan 0.000 0.465 13 N N -0.776 117.900 118.700 -0.039 0.000 2.452 13 N HA 0.091 4.832 4.740 0.000 0.000 0.277 13 N C -0.423 175.120 175.510 0.055 0.000 1.078 13 N CA -0.364 52.695 53.050 0.014 0.000 0.947 13 N CB 1.818 40.314 38.487 0.014 0.000 1.655 13 N HN 0.380 nan 8.380 nan 0.000 0.490 14 S N 1.570 117.300 115.700 0.050 0.000 2.337 14 S HA -0.390 4.080 4.470 0.000 0.000 0.399 14 S C 1.850 176.495 174.600 0.074 0.000 1.134 14 S CA 3.452 61.688 58.200 0.059 0.000 2.090 14 S CB -1.078 62.146 63.200 0.040 0.000 1.665 14 S HN 0.933 nan 8.310 nan 0.000 0.502 15 S N 1.192 116.928 115.700 0.061 0.000 2.460 15 S HA -0.379 4.091 4.470 0.000 0.000 0.241 15 S C 1.559 176.209 174.600 0.085 0.000 1.051 15 S CA 2.354 60.587 58.200 0.057 0.000 1.223 15 S CB -1.454 61.773 63.200 0.045 0.000 1.160 15 S HN 0.752 nan 8.310 nan 0.000 0.424 16 H N 1.957 121.021 119.070 -0.010 0.000 2.289 16 H HA -0.128 4.428 4.556 0.000 0.000 0.294 16 H C 2.621 177.924 175.328 -0.041 0.000 1.095 16 H CA 2.080 58.110 56.048 -0.030 0.000 1.256 16 H CB -0.074 29.666 29.762 -0.036 0.000 1.359 16 H HN 0.301 nan 8.280 nan 0.000 0.487 17 R N -0.023 120.605 120.500 0.213 0.000 2.122 17 R HA -0.281 4.059 4.340 0.000 0.000 0.236 17 R C 2.643 179.044 176.300 0.168 0.000 1.129 17 R CA 2.165 58.358 56.100 0.155 0.000 0.925 17 R CB -0.635 29.773 30.300 0.180 0.000 0.850 17 R HN 0.570 nan 8.270 nan 0.000 0.431 18 Q N 0.248 120.141 119.800 0.155 0.000 2.077 18 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 18 Q C 1.984 178.035 176.000 0.085 0.000 0.989 18 Q CA 2.114 57.999 55.803 0.136 0.000 0.853 18 Q CB -0.174 28.611 28.738 0.078 0.000 0.907 18 Q HN 0.412 nan 8.270 nan 0.000 0.418 19 A N 1.641 124.472 122.820 0.020 0.000 1.841 19 A HA -0.280 4.040 4.320 0.000 0.000 0.216 19 A C 2.220 179.772 177.584 -0.053 0.000 1.199 19 A CA 2.291 54.303 52.037 -0.043 0.000 0.621 19 A CB -1.083 17.845 19.000 -0.121 0.000 0.835 19 A HN 0.766 nan 8.150 nan 0.000 0.445 20 M N -1.825 117.710 119.600 -0.108 0.000 2.082 20 M HA -0.146 4.334 4.480 0.000 0.000 0.258 20 M C 1.992 178.197 176.300 -0.158 0.000 1.069 20 M CA 2.378 57.570 55.300 -0.180 0.000 1.102 20 M CB -0.786 31.661 32.600 -0.255 0.000 1.336 20 M HN 0.239 nan 8.290 nan 0.000 0.404 21 F N 0.299 120.259 119.950 0.016 0.000 2.408 21 F HA -0.053 4.474 4.527 0.000 0.000 0.300 21 F C 2.768 178.567 175.800 -0.003 0.000 1.090 21 F CA 1.086 59.090 58.000 0.007 0.000 1.427 21 F CB -0.342 38.662 39.000 0.007 0.000 1.070 21 F HN 0.261 nan 8.300 nan 0.000 0.549 22 R N 0.778 121.358 120.500 0.132 0.000 2.075 22 R HA -0.091 4.249 4.340 0.000 0.000 0.226 22 R C 1.853 178.179 176.300 0.043 0.000 1.114 22 R CA 1.441 57.581 56.100 0.066 0.000 0.972 22 R CB -0.254 30.058 30.300 0.020 0.000 0.869 22 R HN 0.291 nan 8.270 nan 0.000 0.437 23 N N 0.130 118.841 118.700 0.017 0.000 2.331 23 N HA -0.150 4.590 4.740 0.000 0.000 0.180 23 N C 1.789 177.319 175.510 0.034 0.000 1.019 23 N CA 1.136 54.192 53.050 0.011 0.000 0.881 23 N CB 0.024 38.498 38.487 -0.021 0.000 0.972 23 N HN 0.282 nan 8.380 nan 0.000 0.435 24 M N 0.901 120.528 119.600 0.045 0.000 2.288 24 M HA 0.047 4.527 4.480 0.000 0.000 0.266 24 M C 2.070 178.430 176.300 0.100 0.000 1.072 24 M CA 0.733 56.073 55.300 0.066 0.000 1.132 24 M CB 0.148 32.790 32.600 0.071 0.000 1.386 24 M HN 0.071 nan 8.290 nan 0.000 0.432 25 A N 0.093 122.980 122.820 0.112 0.000 1.898 25 A HA 0.013 4.333 4.320 0.000 0.000 0.216 25 A C 2.234 179.863 177.584 0.075 0.000 1.181 25 A CA 1.630 53.721 52.037 0.091 0.000 0.620 25 A CB -1.601 17.447 19.000 0.079 0.000 0.819 25 A HN 0.594 nan 8.150 nan 0.000 0.442 26 G N -1.002 107.839 108.800 0.068 0.000 2.422 26 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 26 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 26 G C 1.844 176.797 174.900 0.088 0.000 1.146 26 G CA 1.320 46.459 45.100 0.064 0.000 0.769 26 G HN 0.472 nan 8.290 nan 0.000 0.547 27 S N -0.319 115.447 115.700 0.109 0.000 2.387 27 S HA -0.015 4.455 4.470 0.000 0.000 0.226 27 S C 2.153 176.877 174.600 0.207 0.000 1.026 27 S CA 0.721 59.029 58.200 0.180 0.000 0.972 27 S CB -0.188 63.087 63.200 0.125 0.000 0.814 27 S HN 0.242 nan 8.310 nan 0.000 0.477 28 L N 1.708 123.011 121.223 0.134 0.000 1.976 28 L HA -0.017 4.323 4.340 0.000 0.000 0.209 28 L C 2.264 179.206 176.870 0.120 0.000 1.071 28 L CA 1.733 56.648 54.840 0.125 0.000 0.746 28 L CB -1.127 40.987 42.059 0.092 0.000 0.890 28 L HN 0.120 nan 8.230 nan 0.000 0.432 29 V N 0.108 120.075 119.914 0.089 0.000 2.324 29 V HA -0.366 3.755 4.120 0.000 0.000 0.250 29 V C 2.790 178.918 176.094 0.055 0.000 1.060 29 V CA 2.228 64.569 62.300 0.069 0.000 1.042 29 V CB -0.673 31.180 31.823 0.050 0.000 0.650 29 V HN 0.539 nan 8.190 nan 0.000 0.450 30 R N -0.161 120.365 120.500 0.044 0.000 2.126 30 R HA -0.175 4.165 4.340 0.000 0.000 0.224 30 R C 2.194 178.438 176.300 -0.093 0.000 1.128 30 R CA 2.324 58.382 56.100 -0.070 0.000 0.895 30 R CB -0.393 29.808 30.300 -0.165 0.000 0.817 30 R HN 0.652 nan 8.270 nan 0.000 0.435 31 H N 0.410 119.508 119.070 0.047 0.000 2.547 31 H HA 0.155 4.711 4.556 0.000 0.000 0.266 31 H C 0.236 175.598 175.328 0.057 0.000 0.988 31 H CA 0.851 56.929 56.048 0.049 0.000 1.147 31 H CB 0.233 30.025 29.762 0.050 0.000 1.365 31 H HN 0.474 nan 8.280 nan 0.000 0.589 32 E N -1.241 119.059 120.200 0.168 0.000 3.904 32 E HA -0.249 4.101 4.350 0.000 0.000 0.316 32 E C -0.541 176.140 176.600 0.135 0.000 0.643 32 E CA 1.364 57.845 56.400 0.136 0.000 1.129 32 E CB -1.395 28.372 29.700 0.111 0.000 1.635 32 E HN 0.402 nan 8.360 nan 0.000 0.424 33 I N 0.453 121.113 120.570 0.150 0.000 2.534 33 I HA 0.445 4.615 4.170 0.000 0.000 0.288 33 I C -0.129 176.071 176.117 0.138 0.000 1.077 33 I CA -0.822 60.564 61.300 0.143 0.000 1.051 33 I CB 1.618 39.695 38.000 0.128 0.000 1.234 33 I HN 0.093 nan 8.210 nan 0.000 0.425 34 I N 1.278 121.925 120.570 0.127 0.000 3.042 34 I HA 0.675 4.845 4.170 0.000 0.000 0.310 34 I C -0.711 175.430 176.117 0.040 0.000 1.117 34 I CA -0.910 60.427 61.300 0.063 0.000 1.003 34 I CB 2.033 40.042 38.000 0.014 0.000 1.228 34 I HN 0.386 nan 8.210 nan 0.000 0.443 35 K N 2.267 122.613 120.400 -0.091 0.000 2.339 35 K HA 0.643 4.963 4.320 0.000 0.000 0.264 35 K C -1.325 175.142 176.600 -0.222 0.000 0.986 35 K CA -0.033 56.060 56.287 -0.323 0.000 0.866 35 K CB 1.642 33.812 32.500 -0.549 0.000 1.103 35 K HN 0.953 nan 8.250 nan 0.000 0.441 36 T N 0.796 115.231 114.554 -0.198 0.000 2.787 36 T HA 0.248 4.598 4.350 0.000 0.000 0.297 36 T C -0.872 173.753 174.700 -0.125 0.000 1.221 36 T CA -0.407 61.617 62.100 -0.127 0.000 1.006 36 T CB 1.163 69.993 68.868 -0.064 0.000 1.328 36 T HN 0.713 nan 8.240 nan 0.000 0.509 37 T N 1.751 116.247 114.554 -0.097 0.000 2.937 37 T HA 0.133 4.483 4.350 0.000 0.000 0.316 37 T C 1.452 176.108 174.700 -0.074 0.000 1.079 37 T CA -0.450 61.592 62.100 -0.097 0.000 1.131 37 T CB 0.375 69.198 68.868 -0.075 0.000 1.000 37 T HN 0.398 nan 8.240 nan 0.000 0.549 38 L N 4.081 125.249 121.223 -0.092 0.000 1.994 38 L HA 0.164 4.504 4.340 0.000 0.000 0.208 38 L C -0.754 176.099 176.870 -0.027 0.000 1.071 38 L CA 1.402 56.202 54.840 -0.066 0.000 0.745 38 L CB -2.234 39.772 42.059 -0.088 0.000 0.892 38 L HN 0.560 nan 8.230 nan 0.000 0.431 39 P HA -0.214 nan 4.420 nan 0.000 0.216 39 P C 1.604 178.938 177.300 0.057 0.000 1.157 39 P CA 1.862 64.967 63.100 0.008 0.000 0.880 39 P CB 0.011 31.713 31.700 0.005 0.000 0.791 40 K N -0.653 119.793 120.400 0.077 0.000 1.991 40 K HA -0.143 4.177 4.320 0.000 0.000 0.212 40 K C 2.191 178.904 176.600 0.187 0.000 1.049 40 K CA 1.749 58.148 56.287 0.186 0.000 0.932 40 K CB -0.962 31.592 32.500 0.090 0.000 0.717 40 K HN -0.024 nan 8.250 nan 0.000 0.441 41 A N 1.430 124.300 122.820 0.085 0.000 1.884 41 A HA -0.304 4.016 4.320 0.000 0.000 0.219 41 A C 1.973 179.573 177.584 0.027 0.000 1.197 41 A CA 2.187 54.258 52.037 0.056 0.000 0.637 41 A CB -0.561 18.450 19.000 0.019 0.000 0.827 41 A HN 0.247 nan 8.150 nan 0.000 0.450 42 K N -0.752 119.653 120.400 0.008 0.000 2.160 42 K HA -0.153 4.168 4.320 0.000 0.000 0.206 42 K C 2.037 178.600 176.600 -0.061 0.000 1.047 42 K CA 1.573 57.846 56.287 -0.024 0.000 0.930 42 K CB -0.039 32.448 32.500 -0.022 0.000 0.720 42 K HN 0.532 nan 8.250 nan 0.000 0.450 43 E N 0.178 120.337 120.200 -0.069 0.000 2.122 43 E HA -0.110 4.240 4.350 0.000 0.000 0.190 43 E C 1.924 178.310 176.600 -0.357 0.000 0.977 43 E CA 0.361 56.615 56.400 -0.244 0.000 0.820 43 E CB -0.086 29.425 29.700 -0.314 0.000 0.770 43 E HN 0.113 nan 8.360 nan 0.000 0.462 44 L N 2.131 123.263 121.223 -0.152 0.000 2.064 44 L HA -0.257 4.083 4.340 0.000 0.000 0.216 44 L C 2.206 179.024 176.870 -0.087 0.000 1.077 44 L CA 1.766 56.579 54.840 -0.046 0.000 0.766 44 L CB -0.446 41.680 42.059 0.111 0.000 0.890 44 L HN 0.005 nan 8.230 nan 0.000 0.435 45 R N -0.958 119.491 120.500 -0.084 0.000 2.113 45 R HA -0.184 4.156 4.340 0.000 0.000 0.244 45 R C 2.222 178.453 176.300 -0.116 0.000 1.142 45 R CA 1.878 57.924 56.100 -0.089 0.000 0.953 45 R CB -0.403 29.843 30.300 -0.089 0.000 0.860 45 R HN 0.428 nan 8.270 nan 0.000 0.438 46 R N 0.061 120.468 120.500 -0.154 0.000 2.276 46 R HA -0.003 4.337 4.340 0.000 0.000 0.203 46 R C 1.804 178.018 176.300 -0.144 0.000 1.017 46 R CA 0.605 56.614 56.100 -0.152 0.000 1.010 46 R CB 0.301 30.496 30.300 -0.174 0.000 0.900 46 R HN 0.139 nan 8.270 nan 0.000 0.469 47 V N -0.782 119.040 119.914 -0.154 0.000 2.627 47 V HA -0.070 4.050 4.120 0.000 0.000 0.239 47 V C 2.105 178.171 176.094 -0.048 0.000 1.077 47 V CA 0.687 62.925 62.300 -0.104 0.000 1.103 47 V CB 0.164 31.918 31.823 -0.115 0.000 0.802 47 V HN -0.047 nan 8.190 nan 0.000 0.482 48 V N 0.242 120.135 119.914 -0.035 0.000 2.358 48 V HA -0.216 3.904 4.120 0.000 0.000 0.246 48 V C 2.430 178.518 176.094 -0.010 0.000 1.047 48 V CA 1.987 64.281 62.300 -0.011 0.000 1.035 48 V CB -0.620 31.206 31.823 0.005 0.000 0.658 48 V HN 0.584 nan 8.190 nan 0.000 0.452 49 E N 0.170 120.355 120.200 -0.026 0.000 2.070 49 E HA -0.216 4.134 4.350 0.000 0.000 0.197 49 E C -0.372 176.271 176.600 0.072 0.000 1.004 49 E CA 1.946 58.351 56.400 0.007 0.000 0.805 49 E CB -1.066 28.550 29.700 -0.139 0.000 0.744 49 E HN 0.568 nan 8.360 nan 0.000 0.451 50 P HA -0.069 nan 4.420 nan 0.000 0.231 50 P C 1.179 178.481 177.300 0.004 0.000 1.168 50 P CA 0.459 63.571 63.100 0.019 0.000 0.779 50 P CB 0.132 31.826 31.700 -0.010 0.000 0.844 51 L N -0.359 120.856 121.223 -0.014 0.000 1.994 51 L HA -0.148 4.192 4.340 0.000 0.000 0.208 51 L C 2.349 179.150 176.870 -0.114 0.000 1.071 51 L CA 1.749 56.561 54.840 -0.048 0.000 0.745 51 L CB -1.438 40.600 42.059 -0.036 0.000 0.892 51 L HN -0.087 nan 8.230 nan 0.000 0.431 52 I N -1.248 119.258 120.570 -0.106 0.000 2.127 52 I HA -0.377 3.793 4.170 0.000 0.000 0.241 52 I C 2.240 178.228 176.117 -0.216 0.000 1.075 52 I CA 1.782 62.946 61.300 -0.228 0.000 1.334 52 I CB -0.694 37.092 38.000 -0.357 0.000 1.040 52 I HN 0.273 nan 8.210 nan 0.000 0.405 53 T N 1.245 115.789 114.554 -0.017 0.000 2.737 53 T HA -0.217 4.133 4.350 0.000 0.000 0.269 53 T C 1.789 176.470 174.700 -0.031 0.000 1.040 53 T CA 1.427 63.552 62.100 0.042 0.000 1.142 53 T CB -0.339 68.605 68.868 0.126 0.000 0.861 53 T HN 0.152 nan 8.240 nan 0.000 0.456 54 L N 1.605 122.792 121.223 -0.061 0.000 1.976 54 L HA 0.121 4.461 4.340 0.000 0.000 0.209 54 L C 2.644 179.436 176.870 -0.129 0.000 1.071 54 L CA 2.016 56.829 54.840 -0.046 0.000 0.746 54 L CB -1.293 40.752 42.059 -0.024 0.000 0.890 54 L HN 0.242 nan 8.230 nan 0.000 0.432 55 A N -0.874 121.682 122.820 -0.442 0.000 2.194 55 A HA -0.211 4.109 4.320 0.000 0.000 0.220 55 A C 2.126 179.543 177.584 -0.278 0.000 1.162 55 A CA 1.406 52.910 52.037 -0.887 0.000 0.674 55 A CB -0.672 17.691 19.000 -1.063 0.000 0.789 55 A HN 0.520 nan 8.150 nan 0.000 0.470 56 K N -0.404 119.912 120.400 -0.140 0.000 2.211 56 K HA -0.079 4.241 4.320 0.000 0.000 0.204 56 K C -0.124 176.502 176.600 0.043 0.000 1.047 56 K CA 1.107 57.368 56.287 -0.042 0.000 0.935 56 K CB -0.238 32.245 32.500 -0.028 0.000 0.728 56 K HN 0.371 nan 8.250 nan 0.000 0.452 57 T N 1.930 116.542 114.554 0.096 0.000 2.893 57 T HA 0.080 4.430 4.350 0.000 0.000 0.324 57 T C -0.875 173.968 174.700 0.237 0.000 1.082 57 T CA -0.707 61.473 62.100 0.134 0.000 0.983 57 T CB 1.169 70.097 68.868 0.101 0.000 1.005 57 T HN -0.011 nan 8.240 nan 0.000 0.475 58 D N 2.992 123.523 120.400 0.218 0.000 2.348 58 D HA 0.424 5.064 4.640 0.000 0.000 0.253 58 D C -0.075 176.242 176.300 0.028 0.000 1.161 58 D CA 0.360 54.465 54.000 0.176 0.000 0.876 58 D CB 0.591 41.471 40.800 0.134 0.000 1.160 58 D HN 0.562 nan 8.370 nan 0.000 0.459 59 S N 1.586 117.247 115.700 -0.067 0.000 2.587 59 S HA 0.217 4.687 4.470 0.000 0.000 0.269 59 S C 0.461 174.976 174.600 -0.140 0.000 1.154 59 S CA -0.705 57.456 58.200 -0.066 0.000 0.824 59 S CB 0.925 64.121 63.200 -0.005 0.000 1.118 59 S HN 0.077 nan 8.310 nan 0.000 0.462 60 V N 1.765 121.616 119.914 -0.105 0.000 2.261 60 V HA -0.065 4.055 4.120 0.000 0.000 0.246 60 V C 3.102 179.142 176.094 -0.091 0.000 1.047 60 V CA 2.761 64.988 62.300 -0.122 0.000 1.015 60 V CB -1.563 30.209 31.823 -0.086 0.000 0.642 60 V HN 1.074 nan 8.190 nan 0.000 0.446 61 A N 0.342 123.139 122.820 -0.038 0.000 1.881 61 A HA -0.384 3.936 4.320 0.000 0.000 0.219 61 A C 1.979 179.581 177.584 0.029 0.000 1.215 61 A CA 2.823 54.861 52.037 0.002 0.000 0.648 61 A CB -1.224 17.787 19.000 0.017 0.000 0.832 61 A HN 0.724 nan 8.150 nan 0.000 0.455 62 N N -1.283 117.446 118.700 0.049 0.000 2.272 62 N HA -0.163 4.577 4.740 0.000 0.000 0.185 62 N C 1.997 177.653 175.510 0.243 0.000 1.014 62 N CA 1.152 54.303 53.050 0.168 0.000 0.870 62 N CB -0.138 38.499 38.487 0.251 0.000 0.975 62 N HN 0.497 nan 8.380 nan 0.000 0.433 63 R N 0.618 121.059 120.500 -0.099 0.000 2.062 63 R HA 0.121 4.461 4.340 0.000 0.000 0.226 63 R C 2.176 178.522 176.300 0.077 0.000 1.125 63 R CA 0.611 56.597 56.100 -0.189 0.000 0.966 63 R CB 0.047 30.021 30.300 -0.542 0.000 0.861 63 R HN 0.157 nan 8.270 nan 0.000 0.433 64 R N 0.808 121.325 120.500 0.028 0.000 2.112 64 R HA -0.197 4.143 4.340 0.000 0.000 0.242 64 R C 2.301 178.720 176.300 0.198 0.000 1.137 64 R CA 1.364 57.525 56.100 0.101 0.000 0.944 64 R CB -0.958 29.373 30.300 0.051 0.000 0.857 64 R HN 0.171 nan 8.270 nan 0.000 0.435 65 L N 0.937 122.250 121.223 0.151 0.000 1.989 65 L HA -0.119 4.221 4.340 0.000 0.000 0.211 65 L C 2.375 179.346 176.870 0.169 0.000 1.071 65 L CA 2.214 57.139 54.840 0.142 0.000 0.749 65 L CB -0.992 41.138 42.059 0.118 0.000 0.890 65 L HN 0.199 nan 8.230 nan 0.000 0.431 66 A N -0.881 122.080 122.820 0.235 0.000 1.917 66 A HA -0.325 3.995 4.320 0.000 0.000 0.219 66 A C 2.315 180.036 177.584 0.227 0.000 1.182 66 A CA 2.164 54.347 52.037 0.244 0.000 0.633 66 A CB -1.366 17.887 19.000 0.421 0.000 0.819 66 A HN 0.621 nan 8.150 nan 0.000 0.448 67 F N 0.768 120.782 119.950 0.107 0.000 2.293 67 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 67 F C 2.343 178.174 175.800 0.051 0.000 1.086 67 F CA 0.737 58.779 58.000 0.071 0.000 1.375 67 F CB -0.305 38.724 39.000 0.048 0.000 1.045 67 F HN 0.256 nan 8.300 nan 0.000 0.516 68 A N 1.715 124.549 122.820 0.024 0.000 1.858 68 A HA -0.081 4.239 4.320 0.000 0.000 0.216 68 A C 1.562 179.066 177.584 -0.132 0.000 1.190 68 A CA 0.967 52.954 52.037 -0.084 0.000 0.617 68 A CB -0.602 18.414 19.000 0.027 0.000 0.827 68 A HN 0.359 nan 8.150 nan 0.000 0.443 69 R N -1.149 119.321 120.500 -0.050 0.000 2.652 69 R HA 0.337 4.678 4.340 0.000 0.000 0.271 69 R C 1.247 177.506 176.300 -0.067 0.000 1.129 69 R CA 0.718 56.793 56.100 -0.042 0.000 1.200 69 R CB -0.668 29.633 30.300 0.002 0.000 1.146 69 R HN 0.814 nan 8.270 nan 0.000 0.581 70 T N -2.194 112.334 114.554 -0.043 0.000 12.532 70 T HA -0.398 3.952 4.350 0.000 0.000 0.419 70 T C 0.760 175.393 174.700 -0.110 0.000 1.444 70 T CA 1.908 63.986 62.100 -0.036 0.000 2.384 70 T CB -1.107 67.774 68.868 0.022 0.000 2.842 70 T HN 0.890 nan 8.240 nan 0.000 0.787 71 R N 2.192 122.522 120.500 -0.283 0.000 3.333 71 R HA -0.083 4.257 4.340 0.000 0.000 0.256 71 R C -0.896 175.286 176.300 -0.196 0.000 1.010 71 R CA 1.297 57.070 56.100 -0.545 0.000 0.680 71 R CB -1.866 28.205 30.300 -0.381 0.000 1.102 71 R HN 0.994 nan 8.270 nan 0.000 0.440 72 D N -1.343 119.076 120.400 0.032 0.000 2.365 72 D HA 0.223 4.863 4.640 0.000 0.000 0.235 72 D C 0.188 176.641 176.300 0.256 0.000 1.368 72 D CA -0.535 53.561 54.000 0.160 0.000 1.001 72 D CB 0.415 41.263 40.800 0.080 0.000 1.364 72 D HN 0.253 nan 8.370 nan 0.000 0.577 73 N N 1.657 120.538 118.700 0.303 0.000 2.348 73 N HA -0.150 4.590 4.740 0.000 0.000 0.185 73 N C 1.410 176.988 175.510 0.114 0.000 1.019 73 N CA 0.705 53.868 53.050 0.187 0.000 0.880 73 N CB 0.411 38.939 38.487 0.068 0.000 0.965 73 N HN 0.548 nan 8.380 nan 0.000 0.437 74 E N 1.005 121.264 120.200 0.098 0.000 2.006 74 E HA -0.191 4.159 4.350 0.000 0.000 0.192 74 E C 2.015 178.663 176.600 0.079 0.000 0.993 74 E CA 1.336 57.776 56.400 0.067 0.000 0.808 74 E CB -0.011 29.715 29.700 0.044 0.000 0.764 74 E HN 0.411 nan 8.360 nan 0.000 0.449 75 I N -0.473 120.147 120.570 0.084 0.000 2.454 75 I HA -0.159 4.011 4.170 0.000 0.000 0.254 75 I C 2.227 178.413 176.117 0.115 0.000 1.156 75 I CA 0.989 62.336 61.300 0.079 0.000 1.433 75 I CB -0.527 37.513 38.000 0.066 0.000 1.082 75 I HN 0.033 nan 8.210 nan 0.000 0.432 76 V N 1.056 121.070 119.914 0.167 0.000 2.759 76 V HA -0.072 4.048 4.120 0.000 0.000 0.256 76 V C 2.692 178.957 176.094 0.284 0.000 1.080 76 V CA 1.605 64.056 62.300 0.252 0.000 1.101 76 V CB -0.655 31.349 31.823 0.302 0.000 0.698 76 V HN 0.633 nan 8.190 nan 0.000 0.477 77 A N -0.687 122.237 122.820 0.173 0.000 1.968 77 A HA -0.155 4.165 4.320 0.000 0.000 0.217 77 A C 2.280 179.945 177.584 0.135 0.000 1.169 77 A CA 1.814 53.935 52.037 0.140 0.000 0.638 77 A CB -0.370 18.677 19.000 0.078 0.000 0.812 77 A HN 0.558 nan 8.150 nan 0.000 0.446 78 K N -0.624 119.838 120.400 0.103 0.000 2.098 78 K HA 0.157 4.477 4.320 0.000 0.000 0.203 78 K C 0.138 176.768 176.600 0.051 0.000 1.051 78 K CA 0.022 56.349 56.287 0.066 0.000 0.957 78 K CB -0.246 32.281 32.500 0.044 0.000 0.738 78 K HN 0.440 nan 8.250 nan 0.000 0.447 79 L N 2.005 123.245 121.223 0.028 0.000 2.525 79 L HA -0.078 4.262 4.340 0.000 0.000 0.278 79 L C 0.235 177.094 176.870 -0.017 0.000 1.218 79 L CA 0.366 55.131 54.840 -0.126 0.000 0.878 79 L CB -0.004 41.919 42.059 -0.226 0.000 1.127 79 L HN 0.366 nan 8.230 nan 0.000 0.492 80 F N -0.486 119.474 119.950 0.017 0.000 2.503 80 F HA -0.384 4.143 4.527 0.000 0.000 0.721 80 F C 1.696 177.497 175.800 0.003 0.000 0.487 80 F CA 1.522 59.528 58.000 0.010 0.000 0.886 80 F CB -1.249 37.759 39.000 0.013 0.000 1.714 80 F HN 0.542 nan 8.300 nan 0.000 0.272 81 N N 0.375 119.198 118.700 0.204 0.000 2.132 81 N HA -0.021 4.719 4.740 0.000 0.000 0.187 81 N C 1.676 177.218 175.510 0.053 0.000 1.038 81 N CA 1.827 54.938 53.050 0.102 0.000 0.846 81 N CB -0.339 38.194 38.487 0.076 0.000 1.012 81 N HN 0.618 nan 8.380 nan 0.000 0.429 82 E N -0.245 119.978 120.200 0.039 0.000 2.034 82 E HA 0.088 4.438 4.350 0.000 0.000 0.192 82 E C 1.744 178.336 176.600 -0.014 0.000 0.963 82 E CA 0.049 56.452 56.400 0.005 0.000 0.831 82 E CB 0.085 29.789 29.700 0.007 0.000 0.801 82 E HN -0.023 nan 8.360 nan 0.000 0.463 83 L N 0.880 122.110 121.223 0.011 0.000 2.046 83 L HA -0.061 4.279 4.340 0.000 0.000 0.208 83 L C 2.353 179.254 176.870 0.051 0.000 1.077 83 L CA 1.960 56.841 54.840 0.068 0.000 0.747 83 L CB -1.880 40.258 42.059 0.132 0.000 0.896 83 L HN 0.288 nan 8.230 nan 0.000 0.432 84 G N 1.545 110.321 108.800 -0.039 0.000 2.721 84 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 84 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 84 G C -0.549 174.327 174.900 -0.040 0.000 1.265 84 G CA 1.260 46.311 45.100 -0.081 0.000 0.796 84 G HN 0.369 nan 8.290 nan 0.000 0.620 85 P HA -0.084 nan 4.420 nan 0.000 0.220 85 P C 1.637 178.884 177.300 -0.088 0.000 1.148 85 P CA 1.353 64.431 63.100 -0.036 0.000 0.803 85 P CB -0.107 31.581 31.700 -0.020 0.000 0.782 86 R N -0.401 120.007 120.500 -0.153 0.000 2.096 86 R HA -0.077 4.263 4.340 0.000 0.000 0.235 86 R C 1.215 177.237 176.300 -0.462 0.000 1.127 86 R CA 1.492 57.391 56.100 -0.336 0.000 0.968 86 R CB -0.730 29.278 30.300 -0.486 0.000 0.861 86 R HN 0.090 nan 8.270 nan 0.000 0.440 87 F N -0.155 119.710 119.950 -0.142 0.000 2.647 87 F HA 0.426 4.953 4.527 0.000 0.000 0.300 87 F C 1.552 177.266 175.800 -0.143 0.000 1.106 87 F CA -0.047 57.846 58.000 -0.179 0.000 1.313 87 F CB 0.567 39.286 39.000 -0.468 0.000 1.007 87 F HN 0.094 nan 8.300 nan 0.000 0.536 88 A N -0.141 122.686 122.820 0.012 0.000 2.131 88 A HA -0.126 4.194 4.320 0.000 0.000 0.220 88 A C 1.561 179.172 177.584 0.045 0.000 1.158 88 A CA 1.693 53.738 52.037 0.014 0.000 0.665 88 A CB -0.666 18.333 19.000 -0.001 0.000 0.795 88 A HN 0.260 nan 8.150 nan 0.000 0.460 89 S N -1.426 114.314 115.700 0.066 0.000 2.474 89 S HA 0.536 5.006 4.470 0.000 0.000 0.224 89 S C -0.302 174.369 174.600 0.118 0.000 1.209 89 S CA -0.651 57.594 58.200 0.076 0.000 1.212 89 S CB 0.010 63.237 63.200 0.044 0.000 1.137 89 S HN 0.437 nan 8.310 nan 0.000 0.446 90 R N 0.861 121.477 120.500 0.192 0.000 2.500 90 R HA 0.658 4.999 4.340 0.000 0.000 0.299 90 R C 1.193 177.639 176.300 0.244 0.000 1.038 90 R CA 0.111 56.360 56.100 0.249 0.000 0.903 90 R CB 0.861 31.410 30.300 0.414 0.000 1.177 90 R HN 0.326 nan 8.270 nan 0.000 0.455 91 A N 3.487 126.378 122.820 0.118 0.000 1.879 91 A HA -0.191 4.129 4.320 0.000 0.000 0.234 91 A C 0.995 178.575 177.584 -0.008 0.000 1.742 91 A CA 2.244 54.311 52.037 0.051 0.000 0.775 91 A CB -0.830 18.175 19.000 0.008 0.000 0.849 91 A HN 0.832 nan 8.150 nan 0.000 0.487 92 G N -5.821 102.891 108.800 -0.146 0.000 2.694 92 G HA2 0.546 4.506 3.960 0.000 0.000 0.246 92 G HA3 0.546 4.506 3.960 0.000 0.000 0.246 92 G C 0.796 175.303 174.900 -0.654 0.000 1.205 92 G CA 0.718 45.468 45.100 -0.583 0.000 0.891 92 G HN 1.948 nan 8.290 nan 0.000 0.515 93 G N -0.957 107.430 108.800 -0.688 0.000 2.305 93 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 93 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 93 G C 0.703 175.408 174.900 -0.324 0.000 1.036 93 G CA 1.074 45.936 45.100 -0.396 0.000 0.887 93 G HN 1.010 nan 8.290 nan 0.000 0.505 94 Y N -0.275 119.854 120.300 -0.285 0.000 2.738 94 Y HA 0.195 4.745 4.550 0.000 0.000 0.293 94 Y C 1.837 177.539 175.900 -0.330 0.000 1.156 94 Y CA 0.829 58.565 58.100 -0.606 0.000 1.410 94 Y CB -0.332 37.471 38.460 -1.095 0.000 0.966 94 Y HN 0.275 nan 8.280 nan 0.000 0.568 95 T N 0.395 114.890 114.554 -0.097 0.000 2.909 95 T HA 0.652 5.002 4.350 0.000 0.000 0.299 95 T C -0.768 173.923 174.700 -0.016 0.000 1.073 95 T CA -1.018 61.063 62.100 -0.032 0.000 0.999 95 T CB 1.664 70.503 68.868 -0.047 0.000 1.098 95 T HN 0.310 nan 8.240 nan 0.000 0.477 96 R N 2.436 122.948 120.500 0.021 0.000 2.771 96 R HA 0.799 5.139 4.340 0.000 0.000 0.274 96 R C -1.473 174.848 176.300 0.035 0.000 0.987 96 R CA -0.946 55.167 56.100 0.021 0.000 0.908 96 R CB 1.329 31.648 30.300 0.033 0.000 1.213 96 R HN 0.462 nan 8.270 nan 0.000 0.468 97 I N 2.902 123.490 120.570 0.030 0.000 2.474 97 I HA 0.350 4.520 4.170 0.000 0.000 0.294 97 I C -0.794 175.357 176.117 0.056 0.000 1.005 97 I CA -1.201 60.125 61.300 0.043 0.000 1.113 97 I CB 1.992 40.004 38.000 0.021 0.000 1.289 97 I HN 0.458 nan 8.210 nan 0.000 0.436 98 L N 6.717 127.997 121.223 0.095 0.000 2.345 98 L HA 0.371 4.711 4.340 0.000 0.000 0.274 98 L C -0.280 176.665 176.870 0.126 0.000 0.999 98 L CA -0.710 54.195 54.840 0.107 0.000 0.849 98 L CB 1.214 43.342 42.059 0.115 0.000 1.220 98 L HN 0.439 nan 8.230 nan 0.000 0.422 99 K N 2.015 122.460 120.400 0.074 0.000 2.383 99 K HA 0.123 4.443 4.320 0.000 0.000 0.286 99 K C 0.656 177.304 176.600 0.080 0.000 1.051 99 K CA -0.194 56.121 56.287 0.046 0.000 0.974 99 K CB 0.870 33.385 32.500 0.024 0.000 0.968 99 K HN 0.816 nan 8.250 nan 0.000 0.475 100 C N 0.281 119.619 119.300 0.063 0.000 3.392 100 C HA 0.344 4.804 4.460 0.000 0.000 0.301 100 C C 0.836 175.870 174.990 0.075 0.000 1.354 100 C CA -0.119 58.963 59.018 0.107 0.000 1.732 100 C CB -0.925 26.926 27.740 0.186 0.000 2.269 100 C HN 0.984 nan 8.230 nan 0.000 0.673 101 G N 1.102 109.880 108.800 -0.037 0.000 3.177 101 G HA2 0.091 4.051 3.960 0.000 0.000 0.682 101 G HA3 0.091 4.051 3.960 0.000 0.000 0.682 101 G C -0.486 174.422 174.900 0.013 0.000 1.002 101 G CA 0.037 45.065 45.100 -0.120 0.000 0.910 101 G HN 1.416 nan 8.290 nan 0.000 0.538 102 F N -1.322 118.618 119.950 -0.016 0.000 2.305 102 F HA -0.144 4.383 4.527 0.000 0.000 0.450 102 F C 0.971 176.760 175.800 -0.018 0.000 1.197 102 F CA 0.805 58.797 58.000 -0.014 0.000 1.457 102 F CB -0.978 38.019 39.000 -0.006 0.000 2.232 102 F HN 1.007 nan 8.300 nan 0.000 0.758 103 R N 1.746 122.277 120.500 0.051 0.000 2.590 103 R HA 0.522 4.862 4.340 0.000 0.000 0.274 103 R C 1.274 177.608 176.300 0.057 0.000 1.061 103 R CA 0.600 56.716 56.100 0.027 0.000 1.081 103 R CB 0.938 31.227 30.300 -0.019 0.000 0.984 103 R HN 0.576 nan 8.270 nan 0.000 0.448 104 A N 3.893 126.737 122.820 0.040 0.000 1.854 104 A HA -0.044 4.276 4.320 0.000 0.000 0.214 104 A C 2.062 179.663 177.584 0.028 0.000 1.192 104 A CA 1.402 53.462 52.037 0.039 0.000 0.611 104 A CB -1.235 17.781 19.000 0.027 0.000 0.832 104 A HN 0.947 nan 8.150 nan 0.000 0.442 105 G N 0.088 108.898 108.800 0.016 0.000 2.485 105 G HA2 -0.203 3.757 3.960 0.000 0.000 0.221 105 G HA3 -0.203 3.757 3.960 0.000 0.000 0.221 105 G C 0.802 175.709 174.900 0.011 0.000 1.115 105 G CA 1.816 46.922 45.100 0.009 0.000 0.751 105 G HN 0.747 nan 8.290 nan 0.000 0.567 106 D N -3.269 117.140 120.400 0.016 0.000 2.480 106 D HA -0.014 4.626 4.640 0.000 0.000 0.276 106 D C 0.530 176.850 176.300 0.033 0.000 1.294 106 D CA -0.121 53.889 54.000 0.015 0.000 0.829 106 D CB -1.506 39.295 40.800 0.001 0.000 1.242 106 D HN 0.260 nan 8.370 nan 0.000 0.513 107 N N -0.059 118.676 118.700 0.058 0.000 2.754 107 N HA -0.210 4.530 4.740 0.000 0.000 0.248 107 N C -0.631 174.936 175.510 0.096 0.000 1.093 107 N CA 0.288 53.410 53.050 0.121 0.000 0.699 107 N CB -0.989 37.572 38.487 0.123 0.000 1.016 107 N HN 0.468 nan 8.380 nan 0.000 0.552 108 A N 1.078 123.904 122.820 0.010 0.000 2.331 108 A HA 0.501 4.821 4.320 0.000 0.000 0.283 108 A C -2.083 175.371 177.584 -0.217 0.000 1.142 108 A CA -1.079 50.914 52.037 -0.072 0.000 0.812 108 A CB 0.610 19.568 19.000 -0.071 0.000 1.074 108 A HN 0.243 nan 8.150 nan 0.000 0.497 109 P HA 0.169 nan 4.420 nan 0.000 0.271 109 P C -0.640 176.433 177.300 -0.378 0.000 1.220 109 P CA 0.368 63.082 63.100 -0.643 0.000 0.768 109 P CB 0.739 32.152 31.700 -0.480 0.000 0.848 110 M N 1.760 121.140 119.600 -0.367 0.000 2.796 110 M HA 0.788 5.268 4.480 0.000 0.000 0.303 110 M C -0.305 175.887 176.300 -0.181 0.000 1.240 110 M CA -0.914 54.248 55.300 -0.231 0.000 0.831 110 M CB 2.368 34.843 32.600 -0.208 0.000 1.750 110 M HN 0.448 nan 8.290 nan 0.000 0.484 111 A N 0.683 123.393 122.820 -0.184 0.000 2.594 111 A HA 0.669 4.989 4.320 0.000 0.000 0.296 111 A C -2.259 175.220 177.584 -0.175 0.000 1.056 111 A CA -0.660 51.311 52.037 -0.110 0.000 0.693 111 A CB 0.949 19.921 19.000 -0.047 0.000 1.278 111 A HN 0.684 nan 8.150 nan 0.000 0.408 112 Y N 0.771 121.065 120.300 -0.010 0.000 2.308 112 Y HA 0.596 5.146 4.550 0.000 0.000 0.329 112 Y C 0.450 176.353 175.900 0.005 0.000 1.111 112 Y CA 0.046 58.146 58.100 -0.001 0.000 1.179 112 Y CB 1.463 39.926 38.460 0.006 0.000 1.201 112 Y HN 0.668 nan 8.280 nan 0.000 0.483 113 I N 4.342 125.003 120.570 0.152 0.000 2.474 113 I HA 0.428 4.598 4.170 0.000 0.000 0.294 113 I C -1.028 175.160 176.117 0.119 0.000 1.005 113 I CA -0.426 60.937 61.300 0.106 0.000 1.113 113 I CB 1.218 39.256 38.000 0.064 0.000 1.289 113 I HN 0.854 nan 8.210 nan 0.000 0.436 114 E N 7.202 127.461 120.200 0.099 0.000 2.408 114 E HA 0.453 4.803 4.350 0.000 0.000 0.275 114 E C -1.671 174.989 176.600 0.100 0.000 0.935 114 E CA -0.988 55.473 56.400 0.101 0.000 0.775 114 E CB 1.929 31.683 29.700 0.090 0.000 1.277 114 E HN 0.563 nan 8.360 nan 0.000 0.455 115 L N 1.508 122.808 121.223 0.128 0.000 2.452 115 L HA 0.188 4.528 4.340 0.000 0.000 0.267 115 L C 0.461 177.468 176.870 0.228 0.000 1.188 115 L CA -0.801 54.155 54.840 0.194 0.000 0.821 115 L CB 1.058 43.273 42.059 0.260 0.000 1.102 115 L HN 0.493 nan 8.230 nan 0.000 0.470 116 V N 2.841 122.960 119.914 0.342 0.000 2.096 116 V HA 0.190 4.310 4.120 0.000 0.000 0.259 116 V C -0.404 175.802 176.094 0.187 0.000 1.420 116 V CA 0.756 63.206 62.300 0.249 0.000 1.336 116 V CB -0.921 31.041 31.823 0.231 0.000 1.394 116 V HN 1.121 nan 8.190 nan 0.000 0.494 117 D N 1.831 122.298 120.400 0.111 0.000 2.040 117 D HA -0.098 4.542 4.640 0.000 0.000 0.801 117 D C 1.221 177.532 176.300 0.018 0.000 0.362 117 D CA 0.210 54.228 54.000 0.030 0.000 1.312 117 D CB -0.413 40.360 40.800 -0.044 0.000 1.052 117 D HN 0.375 nan 8.370 nan 0.000 0.355 118 R N 0.006 120.530 120.500 0.040 0.000 1.266 118 R HA -0.369 3.971 4.340 0.000 0.000 0.032 118 R C 1.402 177.708 176.300 0.010 0.000 0.958 118 R CA 2.791 58.914 56.100 0.037 0.000 1.756 118 R CB -2.347 27.979 30.300 0.043 0.000 0.325 118 R HN 0.505 nan 8.270 nan 0.000 0.654 119 S N 0.264 115.964 115.700 0.001 0.000 4.158 119 S HA -0.377 4.093 4.470 0.000 0.000 0.538 119 S C 0.474 175.077 174.600 0.004 0.000 1.794 119 S CA 2.779 60.976 58.200 -0.004 0.000 4.172 119 S CB -0.963 62.227 63.200 -0.016 0.000 0.768 119 S HN 0.735 nan 8.310 nan 0.000 0.455 120 E N 0.000 120.202 120.200 0.003 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.406 56.400 0.010 0.000 0.976 120 E CB 0.000 29.713 29.700 0.023 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440