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 1a2y_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.919 176.000 -0.134 0.000 1.003 1 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 1 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 2 V N 3.063 122.799 119.914 -0.297 0.000 2.470 2 V HA 0.287 4.410 4.120 0.006 0.000 0.276 2 V C 0.053 175.982 176.094 -0.274 0.000 1.040 2 V CA 0.333 62.402 62.300 -0.385 0.000 1.008 2 V CB 0.787 31.964 31.823 -1.076 0.000 0.990 2 V HN 0.718 nan 8.190 nan 0.000 0.477 3 Q N 4.201 123.955 119.800 -0.077 0.000 2.389 3 Q HA 0.783 5.127 4.340 0.006 0.000 0.277 3 Q C -1.712 174.306 176.000 0.031 0.000 1.082 3 Q CA -0.706 55.086 55.803 -0.019 0.000 0.810 3 Q CB 2.808 31.535 28.738 -0.018 0.000 1.374 3 Q HN 0.578 nan 8.270 nan 0.000 0.422 4 L N 1.585 122.832 121.223 0.040 0.000 2.431 4 L HA 0.502 4.845 4.340 0.006 0.000 0.266 4 L C -1.218 175.671 176.870 0.033 0.000 0.978 4 L CA -0.372 54.482 54.840 0.025 0.000 0.822 4 L CB 2.268 44.336 42.059 0.015 0.000 1.310 4 L HN 0.530 nan 8.230 nan 0.000 0.409 5 Q N 1.772 121.581 119.800 0.015 0.000 2.271 5 Q HA 0.560 4.903 4.340 0.006 0.000 0.268 5 Q C -1.394 174.638 176.000 0.054 0.000 1.021 5 Q CA -0.924 54.904 55.803 0.042 0.000 0.802 5 Q CB 2.782 31.539 28.738 0.032 0.000 1.282 5 Q HN 0.413 nan 8.270 nan 0.000 0.431 6 E N 0.885 121.141 120.200 0.093 0.000 2.277 6 E HA 0.552 4.905 4.350 0.006 0.000 0.274 6 E C -0.853 175.813 176.600 0.109 0.000 1.022 6 E CA -0.337 56.149 56.400 0.144 0.000 0.853 6 E CB 1.426 31.250 29.700 0.206 0.000 1.086 6 E HN 0.331 nan 8.360 nan 0.000 0.397 7 S N 0.590 116.359 115.700 0.115 0.000 2.614 7 S HA 0.775 5.249 4.470 0.006 0.000 0.288 7 S C -0.503 174.129 174.600 0.053 0.000 1.137 7 S CA -0.771 57.472 58.200 0.072 0.000 0.992 7 S CB 1.677 64.918 63.200 0.067 0.000 1.026 7 S HN 0.613 nan 8.310 nan 0.000 0.486 8 G N 1.808 110.619 108.800 0.018 0.000 2.949 8 G HA2 0.716 4.679 3.960 0.006 0.000 0.285 8 G HA3 0.716 4.679 3.960 0.006 0.000 0.285 8 G C -2.277 172.604 174.900 -0.032 0.000 1.395 8 G CA -1.099 43.984 45.100 -0.028 0.000 0.901 8 G HN 0.485 nan 8.290 nan 0.000 0.519 9 P HA 0.151 nan 4.420 nan 0.000 0.255 9 P C 1.445 178.723 177.300 -0.037 0.000 1.248 9 P CA 1.202 64.275 63.100 -0.045 0.000 0.807 9 P CB 0.649 32.313 31.700 -0.060 0.000 1.150 10 G N 0.972 109.749 108.800 -0.038 0.000 5.260 10 G HA2 -0.320 3.644 3.960 0.006 0.000 0.276 10 G HA3 -0.320 3.644 3.960 0.006 0.000 0.276 10 G C -0.258 174.628 174.900 -0.022 0.000 1.357 10 G CA 0.456 45.543 45.100 -0.022 0.000 1.008 10 G HN 0.504 nan 8.290 nan 0.000 0.777 11 L N 1.180 122.390 121.223 -0.022 0.000 2.341 11 L HA 0.747 5.090 4.340 0.006 0.000 0.278 11 L C 0.071 176.925 176.870 -0.027 0.000 1.005 11 L CA -0.593 54.236 54.840 -0.018 0.000 0.818 11 L CB 2.111 44.164 42.059 -0.009 0.000 1.259 11 L HN 1.121 nan 8.230 nan 0.000 0.418 12 V N 2.015 121.911 119.914 -0.029 0.000 2.841 12 V HA 0.959 5.083 4.120 0.006 0.000 0.310 12 V C -0.109 175.972 176.094 -0.021 0.000 1.090 12 V CA -0.737 61.542 62.300 -0.034 0.000 0.930 12 V CB 1.229 33.018 31.823 -0.056 0.000 1.014 12 V HN 0.945 nan 8.190 nan 0.000 0.425 13 A N 3.896 126.704 122.820 -0.019 0.000 2.340 13 A HA 0.761 5.085 4.320 0.006 0.000 0.268 13 A C -1.563 176.016 177.584 -0.007 0.000 1.100 13 A CA -1.606 50.425 52.037 -0.010 0.000 0.803 13 A CB 0.545 19.539 19.000 -0.010 0.000 1.043 13 A HN 0.790 nan 8.150 nan 0.000 0.488 14 P HA -0.127 nan 4.420 nan 0.000 0.226 14 P C 1.231 178.538 177.300 0.012 0.000 1.146 14 P CA 1.785 64.898 63.100 0.020 0.000 0.773 14 P CB 0.184 31.904 31.700 0.032 0.000 0.772 15 S N -2.308 113.392 115.700 0.000 0.000 2.501 15 S HA -0.004 4.470 4.470 0.006 0.000 0.220 15 S C 1.005 175.597 174.600 -0.015 0.000 0.997 15 S CA -0.253 57.945 58.200 -0.005 0.000 0.919 15 S CB -0.631 62.565 63.200 -0.006 0.000 0.778 15 S HN 0.265 nan 8.310 nan 0.000 0.523 16 Q N 1.420 121.207 119.800 -0.022 0.000 2.333 16 Q HA 0.669 5.013 4.340 0.006 0.000 0.266 16 Q C -0.756 175.216 176.000 -0.046 0.000 1.053 16 Q CA -0.960 54.823 55.803 -0.034 0.000 0.890 16 Q CB 1.296 30.012 28.738 -0.035 0.000 1.337 16 Q HN 0.227 nan 8.270 nan 0.000 0.474 17 S N 0.464 116.128 115.700 -0.060 0.000 2.690 17 S HA 0.521 4.995 4.470 0.006 0.000 0.291 17 S C -0.176 174.363 174.600 -0.101 0.000 1.138 17 S CA -1.013 57.139 58.200 -0.080 0.000 1.013 17 S CB 1.151 64.302 63.200 -0.081 0.000 1.053 17 S HN 0.632 nan 8.310 nan 0.000 0.539 18 L N 1.648 122.791 121.223 -0.134 0.000 2.289 18 L HA 0.614 4.957 4.340 0.006 0.000 0.285 18 L C -1.075 175.682 176.870 -0.188 0.000 1.049 18 L CA -0.054 54.677 54.840 -0.181 0.000 0.804 18 L CB 1.241 43.151 42.059 -0.248 0.000 1.195 18 L HN 0.907 nan 8.230 nan 0.000 0.428 19 S N 6.546 122.141 115.700 -0.176 0.000 2.733 19 S HA 0.642 5.115 4.470 0.006 0.000 0.294 19 S C -0.562 173.959 174.600 -0.132 0.000 1.149 19 S CA -0.442 57.673 58.200 -0.142 0.000 1.034 19 S CB 1.550 64.695 63.200 -0.092 0.000 1.015 19 S HN 0.529 nan 8.310 nan 0.000 0.486 20 I N 2.185 122.662 120.570 -0.155 0.000 2.545 20 I HA 0.464 4.637 4.170 0.006 0.000 0.292 20 I C -0.305 175.866 176.117 0.089 0.000 1.040 20 I CA -0.565 60.681 61.300 -0.091 0.000 1.068 20 I CB 2.536 40.391 38.000 -0.240 0.000 1.251 20 I HN 0.397 nan 8.210 nan 0.000 0.424 21 T N 3.539 118.210 114.554 0.194 0.000 2.855 21 T HA 0.292 4.645 4.350 0.006 0.000 0.281 21 T C -0.918 173.926 174.700 0.241 0.000 1.007 21 T CA -0.419 61.828 62.100 0.245 0.000 1.009 21 T CB 1.599 70.600 68.868 0.222 0.000 0.983 21 T HN 0.652 nan 8.240 nan 0.000 0.455 22 c N 3.869 122.558 118.600 0.149 0.000 2.316 22 c HA 0.624 5.197 4.570 0.006 0.000 0.324 22 c C 0.196 174.231 174.090 -0.092 0.000 1.226 22 c CA -0.347 55.994 56.329 0.019 0.000 1.450 22 c CB -1.002 41.399 42.510 -0.181 0.000 2.123 22 c HN 0.921 nan 8.230 nan 0.000 0.454 23 T N 5.938 120.456 114.554 -0.060 0.000 2.744 23 T HA 0.514 4.867 4.350 0.006 0.000 0.291 23 T C 0.136 174.772 174.700 -0.106 0.000 0.957 23 T CA -0.246 61.801 62.100 -0.088 0.000 1.002 23 T CB 0.962 69.803 68.868 -0.044 0.000 0.919 23 T HN 0.988 nan 8.240 nan 0.000 0.468 24 V N 1.138 120.947 119.914 -0.176 0.000 3.019 24 V HA 1.023 5.147 4.120 0.006 0.000 0.317 24 V C -0.397 175.520 176.094 -0.294 0.000 1.094 24 V CA -0.899 61.267 62.300 -0.224 0.000 1.000 24 V CB 2.036 33.649 31.823 -0.349 0.000 1.060 24 V HN 0.980 nan 8.190 nan 0.000 0.443 25 S N 0.075 115.611 115.700 -0.274 0.000 2.570 25 S HA 0.831 5.304 4.470 0.006 0.000 0.270 25 S C 0.469 174.969 174.600 -0.167 0.000 1.149 25 S CA 0.083 58.140 58.200 -0.238 0.000 0.837 25 S CB 1.099 64.222 63.200 -0.128 0.000 1.124 25 S HN 2.749 nan 8.310 nan 0.000 0.465 26 G N 0.134 108.852 108.800 -0.135 0.000 2.175 26 G HA2 -0.058 3.906 3.960 0.006 0.000 0.244 26 G HA3 -0.058 3.906 3.960 0.006 0.000 0.244 26 G C -0.205 174.733 174.900 0.063 0.000 0.982 26 G CA 0.580 45.659 45.100 -0.036 0.000 0.641 26 G HN 2.053 nan 8.290 nan 0.000 0.527 27 F N -1.227 118.632 119.950 -0.152 0.000 2.741 27 F HA 0.811 5.341 4.527 0.005 0.000 0.311 27 F C -0.487 175.286 175.800 -0.045 0.000 1.149 27 F CA -1.034 56.890 58.000 -0.127 0.000 0.930 27 F CB 1.017 39.815 39.000 -0.337 0.000 1.312 27 F HN 0.393 nan 8.300 nan 0.000 0.450 28 S N 1.455 117.247 115.700 0.153 0.000 2.480 28 S HA 0.467 4.940 4.470 0.006 0.000 0.286 28 S C 0.643 175.366 174.600 0.204 0.000 1.180 28 S CA -0.740 57.495 58.200 0.058 0.000 1.075 28 S CB 0.809 64.072 63.200 0.105 0.000 0.996 28 S HN 0.806 nan 8.310 nan 0.000 0.487 29 L N 3.904 125.139 121.223 0.020 0.000 2.362 29 L HA -0.048 4.295 4.340 0.006 0.000 0.219 29 L C 2.649 179.608 176.870 0.149 0.000 1.134 29 L CA 1.384 56.293 54.840 0.116 0.000 0.807 29 L CB -0.738 41.315 42.059 -0.010 0.000 0.927 29 L HN 0.879 nan 8.230 nan 0.000 0.447 30 T N -4.426 110.195 114.554 0.112 0.000 2.995 30 T HA -0.043 4.311 4.350 0.006 0.000 0.269 30 T C 1.622 176.362 174.700 0.066 0.000 1.091 30 T CA 0.927 63.075 62.100 0.081 0.000 1.128 30 T CB -0.186 68.713 68.868 0.051 0.000 0.891 30 T HN 0.368 nan 8.240 nan 0.000 0.492 31 G N -0.830 108.024 108.800 0.090 0.000 3.126 31 G HA2 0.449 4.413 3.960 0.006 0.000 0.224 31 G HA3 0.449 4.413 3.960 0.006 0.000 0.224 31 G C -0.437 174.195 174.900 -0.447 0.000 1.142 31 G CA -0.415 44.604 45.100 -0.136 0.000 0.759 31 G HN 0.513 nan 8.290 nan 0.000 0.550 32 Y N -1.239 119.108 120.300 0.078 0.000 2.588 32 Y HA 0.601 5.155 4.550 0.005 0.000 0.343 32 Y C 0.585 176.477 175.900 -0.014 0.000 1.065 32 Y CA -1.096 57.003 58.100 -0.003 0.000 1.038 32 Y CB 1.473 39.879 38.460 -0.091 0.000 1.297 32 Y HN 0.080 nan 8.280 nan 0.000 0.467 33 G N 0.350 109.161 108.800 0.019 0.000 2.477 33 G HA2 0.581 4.545 3.960 0.006 0.000 0.304 33 G HA3 0.581 4.545 3.960 0.006 0.000 0.304 33 G C -1.595 173.208 174.900 -0.162 0.000 1.175 33 G CA -0.668 44.355 45.100 -0.128 0.000 0.907 33 G HN 0.409 nan 8.290 nan 0.000 0.509 34 V N 1.467 121.251 119.914 -0.218 0.000 2.577 34 V HA 0.343 4.466 4.120 0.006 0.000 0.303 34 V C -0.321 175.545 176.094 -0.381 0.000 1.042 34 V CA -0.990 61.132 62.300 -0.297 0.000 0.872 34 V CB 1.530 33.188 31.823 -0.275 0.000 0.998 34 V HN 0.755 nan 8.190 nan 0.000 0.423 35 N N 2.788 121.227 118.700 -0.435 0.000 2.466 35 N HA 0.516 5.259 4.740 0.006 0.000 0.294 35 N C -1.515 173.706 175.510 -0.482 0.000 1.129 35 N CA -0.567 52.259 53.050 -0.373 0.000 0.931 35 N CB 2.191 40.547 38.487 -0.219 0.000 1.193 35 N HN 0.543 nan 8.380 nan 0.000 0.500 36 W N 1.014 122.120 121.300 -0.323 0.000 2.587 36 W HA 0.538 5.202 4.660 0.006 0.000 0.324 36 W C -0.639 175.748 176.519 -0.219 0.000 1.040 36 W CA -0.544 56.681 57.345 -0.201 0.000 1.222 36 W CB 1.413 30.788 29.460 -0.143 0.000 1.381 36 W HN -0.016 nan 8.180 nan 0.000 0.483 37 V N 3.946 123.994 119.914 0.224 0.000 2.841 37 V HA 0.615 4.739 4.120 0.006 0.000 0.310 37 V C -0.351 175.892 176.094 0.249 0.000 1.090 37 V CA -1.329 61.098 62.300 0.213 0.000 0.930 37 V CB 2.050 34.045 31.823 0.287 0.000 1.014 37 V HN 0.604 nan 8.190 nan 0.000 0.425 38 R N 2.753 123.306 120.500 0.088 0.000 2.854 38 R HA 0.850 5.193 4.340 0.006 0.000 0.271 38 R C -1.157 175.146 176.300 0.005 0.000 0.994 38 R CA -0.918 55.100 56.100 -0.136 0.000 0.945 38 R CB 2.412 32.333 30.300 -0.631 0.000 1.194 38 R HN 0.652 nan 8.270 nan 0.000 0.476 39 Q N 1.880 121.659 119.800 -0.036 0.000 2.374 39 Q HA 0.389 4.732 4.340 0.006 0.000 0.250 39 Q C -2.685 173.310 176.000 -0.008 0.000 0.918 39 Q CA -2.045 53.784 55.803 0.044 0.000 0.778 39 Q CB 2.702 31.547 28.738 0.179 0.000 1.328 39 Q HN 0.472 nan 8.270 nan 0.000 0.445 40 P HA 0.131 nan 4.420 nan 0.000 0.271 40 P C -2.580 174.731 177.300 0.018 0.000 1.218 40 P CA -0.899 62.203 63.100 0.002 0.000 0.780 40 P CB 0.133 31.841 31.700 0.013 0.000 0.901 41 P HA -0.061 nan 4.420 nan 0.000 0.262 41 P C 0.840 178.154 177.300 0.022 0.000 1.182 41 P CA 1.074 64.187 63.100 0.022 0.000 0.761 41 P CB 0.023 31.735 31.700 0.021 0.000 0.795 42 G N 1.716 110.529 108.800 0.023 0.000 2.168 42 G HA2 -0.221 3.742 3.960 0.006 0.000 0.263 42 G HA3 -0.221 3.742 3.960 0.006 0.000 0.263 42 G C 0.268 175.180 174.900 0.020 0.000 0.977 42 G CA 0.330 45.441 45.100 0.019 0.000 0.659 42 G HN 0.571 nan 8.290 nan 0.000 0.533 43 K N -0.225 120.190 120.400 0.025 0.000 2.307 43 K HA 0.743 5.067 4.320 0.006 0.000 0.239 43 K C 0.986 177.605 176.600 0.032 0.000 1.083 43 K CA -0.049 56.254 56.287 0.026 0.000 0.913 43 K CB 0.433 32.950 32.500 0.027 0.000 1.322 43 K HN 0.322 nan 8.250 nan 0.000 0.514 44 G N 0.049 108.870 108.800 0.035 0.000 2.537 44 G HA2 0.500 4.464 3.960 0.006 0.000 0.297 44 G HA3 0.500 4.464 3.960 0.006 0.000 0.297 44 G C -0.443 174.494 174.900 0.063 0.000 1.310 44 G CA -0.722 44.403 45.100 0.041 0.000 1.027 44 G HN 0.261 nan 8.290 nan 0.000 0.505 45 L N -0.110 121.159 121.223 0.077 0.000 2.350 45 L HA 0.452 4.796 4.340 0.006 0.000 0.275 45 L C 0.248 177.198 176.870 0.134 0.000 1.099 45 L CA -0.270 54.644 54.840 0.122 0.000 0.808 45 L CB 1.358 43.501 42.059 0.140 0.000 1.149 45 L HN 0.571 nan 8.230 nan 0.000 0.442 46 E N 2.048 122.338 120.200 0.150 0.000 2.224 46 E HA 0.170 4.524 4.350 0.006 0.000 0.265 46 E C -1.683 175.051 176.600 0.223 0.000 0.878 46 E CA -0.793 55.704 56.400 0.161 0.000 0.759 46 E CB 1.440 31.199 29.700 0.098 0.000 1.164 46 E HN 0.477 nan 8.360 nan 0.000 0.414 47 W N 6.389 127.737 121.300 0.079 0.000 2.311 47 W HA 0.238 4.900 4.660 0.004 0.000 0.310 47 W C -0.282 176.296 176.519 0.099 0.000 1.274 47 W CA -0.161 57.234 57.345 0.083 0.000 1.215 47 W CB 0.634 30.130 29.460 0.060 0.000 1.227 47 W HN 0.684 nan 8.180 nan 0.000 0.523 48 L N 4.994 125.994 121.223 -0.372 0.000 2.362 48 L HA 0.517 4.860 4.340 0.006 0.000 0.204 48 L C 1.305 177.788 176.870 -0.645 0.000 1.060 48 L CA 0.676 55.331 54.840 -0.308 0.000 0.827 48 L CB -0.556 41.441 42.059 -0.103 0.000 1.027 48 L HN 0.634 nan 8.230 nan 0.000 0.474 49 G N -0.134 107.897 108.800 -1.281 0.000 2.317 49 G HA2 0.445 4.409 3.960 0.006 0.000 0.293 49 G HA3 0.445 4.409 3.960 0.006 0.000 0.293 49 G C -1.625 172.795 174.900 -0.800 0.000 1.287 49 G CA -0.250 44.122 45.100 -1.214 0.000 0.850 49 G HN -0.014 nan 8.290 nan 0.000 0.515 50 M N -1.267 118.072 119.600 -0.436 0.000 2.682 50 M HA 0.835 5.319 4.480 0.006 0.000 0.272 50 M C -2.053 174.106 176.300 -0.235 0.000 1.232 50 M CA -1.024 54.117 55.300 -0.265 0.000 0.849 50 M CB 2.466 34.934 32.600 -0.220 0.000 1.695 50 M HN 0.836 nan 8.290 nan 0.000 0.481 51 I N 1.911 122.363 120.570 -0.196 0.000 2.447 51 I HA 0.565 4.738 4.170 0.006 0.000 0.287 51 I C -1.500 174.558 176.117 -0.099 0.000 1.023 51 I CA -0.254 61.003 61.300 -0.072 0.000 1.083 51 I CB 1.293 39.311 38.000 0.029 0.000 1.245 51 I HN 0.860 nan 8.210 nan 0.000 0.434 52 W N 4.960 126.259 121.300 -0.003 0.000 2.093 52 W HA 0.357 5.020 4.660 0.005 0.000 0.352 52 W C 1.711 178.231 176.519 0.002 0.000 1.294 52 W CA 0.436 57.776 57.345 -0.008 0.000 1.290 52 W CB 0.373 29.828 29.460 -0.008 0.000 1.149 52 W HN 0.651 nan 8.180 nan 0.000 0.606 53 G N 0.592 109.542 108.800 0.249 0.000 2.469 53 G HA2 -0.342 3.621 3.960 0.006 0.000 0.220 53 G HA3 -0.342 3.621 3.960 0.006 0.000 0.220 53 G C 0.941 175.919 174.900 0.129 0.000 1.136 53 G CA 1.427 46.616 45.100 0.148 0.000 0.759 53 G HN 0.633 nan 8.290 nan 0.000 0.562 54 D N -0.828 119.660 120.400 0.146 0.000 2.336 54 D HA 0.255 4.898 4.640 0.006 0.000 0.229 54 D C 1.720 178.081 176.300 0.102 0.000 1.061 54 D CA 0.754 54.810 54.000 0.092 0.000 0.875 54 D CB -0.466 40.360 40.800 0.044 0.000 0.904 54 D HN 0.518 nan 8.370 nan 0.000 0.525 55 G N -0.291 108.594 108.800 0.142 0.000 2.217 55 G HA2 -0.313 3.650 3.960 0.006 0.000 0.246 55 G HA3 -0.313 3.650 3.960 0.006 0.000 0.246 55 G C 0.052 175.044 174.900 0.154 0.000 0.990 55 G CA -0.075 45.104 45.100 0.131 0.000 0.627 55 G HN 0.505 nan 8.290 nan 0.000 0.522 56 N N 1.303 120.115 118.700 0.186 0.000 2.453 56 N HA 0.503 5.247 4.740 0.006 0.000 0.253 56 N C 0.438 176.130 175.510 0.303 0.000 1.252 56 N CA 1.094 54.260 53.050 0.194 0.000 0.917 56 N CB 0.747 39.289 38.487 0.092 0.000 1.117 56 N HN 0.498 nan 8.380 nan 0.000 0.442 57 T N -1.933 112.739 114.554 0.198 0.000 2.908 57 T HA 0.530 4.883 4.350 0.006 0.000 0.290 57 T C -1.295 173.401 174.700 -0.006 0.000 1.034 57 T CA -1.015 61.111 62.100 0.044 0.000 1.010 57 T CB 1.898 70.714 68.868 -0.085 0.000 1.068 57 T HN 0.212 nan 8.240 nan 0.000 0.481 58 D N 0.505 120.777 120.400 -0.213 0.000 2.859 58 D HA 0.420 5.064 4.640 0.006 0.000 0.223 58 D C -1.395 174.726 176.300 -0.298 0.000 1.218 58 D CA -0.205 53.773 54.000 -0.036 0.000 0.850 58 D CB 2.319 43.312 40.800 0.322 0.000 1.656 58 D HN 0.585 nan 8.370 nan 0.000 0.484 59 Y N -0.109 120.328 120.300 0.229 0.000 2.602 59 Y HA 0.223 4.777 4.550 0.006 0.000 0.342 59 Y C 0.787 176.854 175.900 0.278 0.000 1.029 59 Y CA -1.120 57.049 58.100 0.116 0.000 1.080 59 Y CB 1.090 39.583 38.460 0.056 0.000 1.284 59 Y HN 0.199 nan 8.280 nan 0.000 0.485 60 N N 0.654 119.570 118.700 0.361 0.000 2.454 60 N HA -0.052 4.691 4.740 0.006 0.000 0.260 60 N C 0.492 176.162 175.510 0.267 0.000 1.218 60 N CA 0.659 53.933 53.050 0.374 0.000 0.904 60 N CB 1.208 39.837 38.487 0.238 0.000 1.065 60 N HN 0.780 nan 8.380 nan 0.000 0.462 61 S N 3.565 119.405 115.700 0.234 0.000 2.353 61 S HA -0.175 4.298 4.470 0.006 0.000 0.222 61 S C 1.832 176.501 174.600 0.114 0.000 1.035 61 S CA 1.622 59.920 58.200 0.162 0.000 1.025 61 S CB -0.341 62.939 63.200 0.134 0.000 0.902 61 S HN 0.805 nan 8.310 nan 0.000 0.440 62 A N 0.723 123.606 122.820 0.105 0.000 2.015 62 A HA 0.127 4.450 4.320 0.006 0.000 0.219 62 A C 1.891 179.507 177.584 0.053 0.000 1.163 62 A CA 0.938 53.020 52.037 0.075 0.000 0.646 62 A CB -0.437 18.608 19.000 0.074 0.000 0.806 62 A HN 0.483 nan 8.150 nan 0.000 0.448 63 L N -1.376 119.881 121.223 0.057 0.000 2.585 63 L HA 0.103 4.446 4.340 0.006 0.000 0.226 63 L C 2.111 178.962 176.870 -0.032 0.000 1.113 63 L CA 0.371 55.219 54.840 0.013 0.000 0.876 63 L CB -0.201 41.870 42.059 0.020 0.000 1.072 63 L HN 0.375 nan 8.230 nan 0.000 0.468 64 K N 1.311 121.707 120.400 -0.007 0.000 2.089 64 K HA -0.259 4.064 4.320 0.006 0.000 0.210 64 K C 2.296 178.780 176.600 -0.194 0.000 1.048 64 K CA 2.108 58.332 56.287 -0.105 0.000 0.926 64 K CB -0.048 32.461 32.500 0.015 0.000 0.714 64 K HN 0.375 nan 8.250 nan 0.000 0.448 65 S N 0.613 116.252 115.700 -0.102 0.000 2.442 65 S HA -0.164 4.310 4.470 0.006 0.000 0.236 65 S C 1.507 176.033 174.600 -0.123 0.000 1.007 65 S CA 1.151 59.292 58.200 -0.098 0.000 0.965 65 S CB -0.386 62.785 63.200 -0.047 0.000 0.773 65 S HN 0.552 nan 8.310 nan 0.000 0.504 66 R N 0.056 120.474 120.500 -0.136 0.000 2.577 66 R HA 0.535 4.878 4.340 0.006 0.000 0.344 66 R C -0.448 175.752 176.300 -0.167 0.000 1.037 66 R CA -0.351 55.666 56.100 -0.137 0.000 1.102 66 R CB -0.117 30.113 30.300 -0.117 0.000 1.313 66 R HN 0.321 nan 8.270 nan 0.000 0.561 67 L N 0.467 121.546 121.223 -0.240 0.000 2.341 67 L HA 0.561 4.904 4.340 0.006 0.000 0.267 67 L C -0.599 176.070 176.870 -0.336 0.000 1.009 67 L CA -1.108 53.586 54.840 -0.244 0.000 0.819 67 L CB 2.287 44.231 42.059 -0.190 0.000 1.323 67 L HN 0.070 nan 8.230 nan 0.000 0.425 68 S N 2.342 117.961 115.700 -0.135 0.000 2.614 68 S HA 0.683 5.156 4.470 0.006 0.000 0.275 68 S C -1.217 173.469 174.600 0.142 0.000 1.161 68 S CA -0.446 57.752 58.200 -0.003 0.000 0.969 68 S CB 0.956 64.135 63.200 -0.035 0.000 1.059 68 S HN 0.445 nan 8.310 nan 0.000 0.482 69 I N 3.990 124.750 120.570 0.317 0.000 2.509 69 I HA 0.613 4.787 4.170 0.006 0.000 0.293 69 I C 0.049 176.306 176.117 0.234 0.000 1.020 69 I CA -0.379 61.065 61.300 0.240 0.000 1.088 69 I CB 2.264 40.396 38.000 0.220 0.000 1.267 69 I HN 0.775 nan 8.210 nan 0.000 0.430 70 S N 5.030 120.890 115.700 0.267 0.000 2.705 70 S HA 0.840 5.314 4.470 0.006 0.000 0.280 70 S C -1.085 173.708 174.600 0.320 0.000 1.174 70 S CA -0.896 57.468 58.200 0.274 0.000 0.823 70 S CB 2.667 66.022 63.200 0.259 0.000 1.162 70 S HN 0.733 nan 8.310 nan 0.000 0.487 71 K N -0.559 120.014 120.400 0.288 0.000 2.578 71 K HA 0.619 4.943 4.320 0.006 0.000 0.287 71 K C -2.387 174.350 176.600 0.229 0.000 1.010 71 K CA -0.756 55.630 56.287 0.166 0.000 0.889 71 K CB 1.643 34.163 32.500 0.032 0.000 1.514 71 K HN 0.485 nan 8.250 nan 0.000 0.424 72 D N 0.805 121.292 120.400 0.145 0.000 2.440 72 D HA 0.251 4.894 4.640 0.006 0.000 0.252 72 D C -0.298 176.024 176.300 0.037 0.000 1.180 72 D CA -0.408 53.679 54.000 0.145 0.000 0.894 72 D CB 1.118 42.061 40.800 0.237 0.000 1.111 72 D HN 0.589 nan 8.370 nan 0.000 0.544 73 N N 1.146 119.864 118.700 0.030 0.000 2.104 73 N HA -0.143 4.600 4.740 0.006 0.000 0.190 73 N C 1.498 176.998 175.510 -0.016 0.000 1.024 73 N CA 0.942 53.991 53.050 -0.001 0.000 0.853 73 N CB 0.057 38.553 38.487 0.016 0.000 1.008 73 N HN 0.283 nan 8.380 nan 0.000 0.424 74 S N 0.604 116.306 115.700 0.004 0.000 2.419 74 S HA -0.017 4.456 4.470 0.006 0.000 0.233 74 S C 1.496 176.088 174.600 -0.014 0.000 1.016 74 S CA 1.031 59.229 58.200 -0.004 0.000 0.974 74 S CB 0.057 63.263 63.200 0.010 0.000 0.786 74 S HN 0.381 nan 8.310 nan 0.000 0.492 75 K N 0.687 121.083 120.400 -0.006 0.000 2.358 75 K HA 0.268 4.592 4.320 0.006 0.000 0.197 75 K C 0.097 176.660 176.600 -0.062 0.000 1.025 75 K CA 0.043 56.323 56.287 -0.012 0.000 1.104 75 K CB 0.411 32.935 32.500 0.041 0.000 0.855 75 K HN 0.066 nan 8.250 nan 0.000 0.531 76 S N 1.786 117.425 115.700 -0.102 0.000 3.614 76 S HA -0.183 4.290 4.470 0.006 0.000 0.360 76 S C -0.558 173.923 174.600 -0.198 0.000 1.023 76 S CA 0.810 58.901 58.200 -0.180 0.000 1.114 76 S CB -1.124 61.945 63.200 -0.218 0.000 0.907 76 S HN 0.445 nan 8.310 nan 0.000 0.470 77 Q N -0.460 119.212 119.800 -0.213 0.000 2.375 77 Q HA 0.731 5.074 4.340 0.006 0.000 0.271 77 Q C -0.675 174.966 176.000 -0.599 0.000 1.074 77 Q CA -0.829 54.748 55.803 -0.376 0.000 0.808 77 Q CB 2.410 30.922 28.738 -0.377 0.000 1.327 77 Q HN 0.212 nan 8.270 nan 0.000 0.441 78 V N 2.459 122.002 119.914 -0.618 0.000 2.656 78 V HA 0.576 4.700 4.120 0.006 0.000 0.307 78 V C -1.204 174.631 176.094 -0.433 0.000 1.051 78 V CA -0.703 61.329 62.300 -0.447 0.000 0.893 78 V CB 1.221 32.962 31.823 -0.137 0.000 0.999 78 V HN 0.567 nan 8.190 nan 0.000 0.426 79 F N 4.432 124.536 119.950 0.256 0.000 2.532 79 F HA 0.764 5.294 4.527 0.005 0.000 0.321 79 F C -0.402 175.422 175.800 0.040 0.000 1.089 79 F CA -0.941 57.154 58.000 0.159 0.000 0.926 79 F CB 1.794 40.828 39.000 0.057 0.000 1.168 79 F HN 0.306 nan 8.300 nan 0.000 0.459 80 L N 3.535 124.700 121.223 -0.095 0.000 2.356 80 L HA 0.617 4.961 4.340 0.006 0.000 0.277 80 L C -1.260 175.435 176.870 -0.293 0.000 0.996 80 L CA -0.571 53.980 54.840 -0.481 0.000 0.822 80 L CB 1.427 42.637 42.059 -1.415 0.000 1.256 80 L HN 0.573 nan 8.230 nan 0.000 0.413 81 K N 6.005 126.287 120.400 -0.196 0.000 2.397 81 K HA 0.658 4.981 4.320 0.006 0.000 0.253 81 K C -1.302 175.197 176.600 -0.169 0.000 0.932 81 K CA -0.598 55.592 56.287 -0.161 0.000 0.795 81 K CB 2.432 34.872 32.500 -0.100 0.000 1.159 81 K HN 0.692 nan 8.250 nan 0.000 0.424 82 M N 3.123 122.619 119.600 -0.174 0.000 2.326 82 M HA 0.313 4.797 4.480 0.006 0.000 0.292 82 M C -1.654 174.565 176.300 -0.135 0.000 1.081 82 M CA -0.553 54.653 55.300 -0.157 0.000 0.919 82 M CB 1.693 34.194 32.600 -0.165 0.000 1.634 82 M HN 0.765 nan 8.290 nan 0.000 0.451 83 N N 0.893 119.519 118.700 -0.122 0.000 2.531 83 N HA 0.623 5.366 4.740 0.006 0.000 0.290 83 N C -1.102 174.344 175.510 -0.106 0.000 1.257 83 N CA -0.571 52.419 53.050 -0.100 0.000 0.863 83 N CB 1.605 40.044 38.487 -0.080 0.000 1.320 83 N HN 0.643 nan 8.380 nan 0.000 0.538 84 S N -1.062 114.598 115.700 -0.067 0.000 3.711 84 S HA -0.122 4.351 4.470 0.006 0.000 0.374 84 S C -0.503 174.028 174.600 -0.115 0.000 0.969 84 S CA -0.125 58.054 58.200 -0.036 0.000 1.198 84 S CB -1.607 61.580 63.200 -0.022 0.000 0.903 84 S HN 0.525 nan 8.310 nan 0.000 0.493 85 L N 2.529 123.720 121.223 -0.053 0.000 2.485 85 L HA 0.336 4.680 4.340 0.006 0.000 0.275 85 L C 0.906 177.892 176.870 0.193 0.000 1.207 85 L CA 1.216 56.032 54.840 -0.040 0.000 0.855 85 L CB 0.007 42.057 42.059 -0.016 0.000 1.114 85 L HN 0.401 nan 8.230 nan 0.000 0.485 86 H N -0.585 118.489 119.070 0.007 0.000 2.894 86 H HA 0.339 4.898 4.556 0.005 0.000 0.368 86 H C 0.964 176.303 175.328 0.018 0.000 1.181 86 H CA -0.395 55.659 56.048 0.011 0.000 1.146 86 H CB 0.927 30.698 29.762 0.015 0.000 1.839 86 H HN 0.622 nan 8.280 nan 0.000 0.557 87 T N -2.424 112.216 114.554 0.143 0.000 2.929 87 T HA -0.118 4.235 4.350 0.006 0.000 0.271 87 T C 0.818 175.573 174.700 0.092 0.000 1.085 87 T CA 1.191 63.344 62.100 0.088 0.000 1.125 87 T CB -0.024 68.877 68.868 0.054 0.000 0.874 87 T HN 0.380 nan 8.240 nan 0.000 0.494 88 D N 1.734 122.206 120.400 0.120 0.000 2.371 88 D HA -0.026 4.618 4.640 0.006 0.000 0.221 88 D C 1.088 177.441 176.300 0.090 0.000 0.986 88 D CA 0.555 54.615 54.000 0.100 0.000 0.899 88 D CB -0.185 40.685 40.800 0.117 0.000 0.902 88 D HN 0.459 nan 8.370 nan 0.000 0.530 89 D N -0.074 120.385 120.400 0.099 0.000 2.340 89 D HA -0.018 4.626 4.640 0.006 0.000 0.220 89 D C 0.160 176.560 176.300 0.167 0.000 1.039 89 D CA 0.299 54.370 54.000 0.118 0.000 0.866 89 D CB 0.112 40.960 40.800 0.081 0.000 0.913 89 D HN -0.003 nan 8.370 nan 0.000 0.523 90 T N 1.490 116.112 114.554 0.115 0.000 2.817 90 T HA 0.464 4.817 4.350 0.006 0.000 0.295 90 T C 0.236 174.996 174.700 0.099 0.000 0.958 90 T CA 0.019 62.186 62.100 0.112 0.000 1.157 90 T CB 0.842 69.752 68.868 0.070 0.000 0.898 90 T HN 0.153 nan 8.240 nan 0.000 0.536 91 A N 3.664 126.570 122.820 0.143 0.000 2.490 91 A HA 0.668 4.991 4.320 0.006 0.000 0.292 91 A C -0.976 176.640 177.584 0.055 0.000 1.047 91 A CA -1.035 51.014 52.037 0.021 0.000 0.632 91 A CB 0.985 19.883 19.000 -0.170 0.000 1.323 91 A HN 0.677 nan 8.150 nan 0.000 0.448 92 R N 0.244 120.699 120.500 -0.076 0.000 2.254 92 R HA 0.583 4.927 4.340 0.006 0.000 0.318 92 R C -1.739 174.401 176.300 -0.266 0.000 1.031 92 R CA -0.112 55.914 56.100 -0.123 0.000 0.905 92 R CB 0.347 30.513 30.300 -0.223 0.000 1.050 92 R HN 0.595 nan 8.270 nan 0.000 0.456 93 Y N 3.839 124.035 120.300 -0.173 0.000 2.328 93 Y HA 0.319 4.872 4.550 0.005 0.000 0.337 93 Y C -0.757 175.140 175.900 -0.006 0.000 1.008 93 Y CA -0.327 57.765 58.100 -0.012 0.000 1.129 93 Y CB 1.201 39.693 38.460 0.054 0.000 1.185 93 Y HN 0.464 nan 8.280 nan 0.000 0.476 94 Y N 1.511 122.031 120.300 0.367 0.000 2.485 94 Y HA 0.587 5.141 4.550 0.005 0.000 0.345 94 Y C -0.036 175.931 175.900 0.112 0.000 0.998 94 Y CA -1.440 56.830 58.100 0.282 0.000 1.059 94 Y CB 1.497 40.163 38.460 0.343 0.000 1.234 94 Y HN 0.697 nan 8.280 nan 0.000 0.461 95 c N 0.644 119.229 118.600 -0.024 0.000 2.411 95 c HA 1.025 5.598 4.570 0.006 0.000 0.330 95 c C -0.237 173.605 174.090 -0.413 0.000 1.224 95 c CA -0.827 55.125 56.329 -0.629 0.000 1.770 95 c CB 0.309 42.134 42.510 -1.142 0.000 2.297 95 c HN 1.032 nan 8.230 nan 0.000 0.507 96 A N 2.896 125.361 122.820 -0.592 0.000 2.486 96 A HA 0.799 5.122 4.320 0.006 0.000 0.300 96 A C -0.603 176.669 177.584 -0.519 0.000 1.048 96 A CA -0.610 51.029 52.037 -0.664 0.000 0.696 96 A CB 1.076 19.256 19.000 -1.367 0.000 1.278 96 A HN 1.048 nan 8.150 nan 0.000 0.405 97 R N 1.212 121.472 120.500 -0.400 0.000 2.390 97 R HA 0.335 4.678 4.340 0.006 0.000 0.291 97 R C -0.339 175.773 176.300 -0.314 0.000 1.070 97 R CA -0.035 55.851 56.100 -0.358 0.000 1.014 97 R CB 0.627 30.626 30.300 -0.502 0.000 1.007 97 R HN 0.821 nan 8.270 nan 0.000 0.466 98 E N 3.795 123.843 120.200 -0.253 0.000 2.151 98 E HA 0.169 4.522 4.350 0.006 0.000 0.275 98 E C -1.129 175.416 176.600 -0.091 0.000 0.936 98 E CA -0.711 55.562 56.400 -0.213 0.000 0.777 98 E CB 1.036 30.559 29.700 -0.296 0.000 1.108 98 E HN 0.435 nan 8.360 nan 0.000 0.401 99 R N 4.288 124.753 120.500 -0.058 0.000 2.422 99 R HA 0.130 4.474 4.340 0.006 0.000 0.307 99 R C -1.089 175.186 176.300 -0.042 0.000 1.004 99 R CA -0.379 55.744 56.100 0.038 0.000 0.882 99 R CB 0.530 30.909 30.300 0.132 0.000 1.164 99 R HN 0.754 nan 8.270 nan 0.000 0.489 100 D N 4.382 124.708 120.400 -0.123 0.000 2.735 100 D HA -0.265 4.378 4.640 0.006 0.000 0.235 100 D C -1.150 175.176 176.300 0.044 0.000 1.175 100 D CA 1.690 55.642 54.000 -0.081 0.000 0.683 100 D CB -0.869 39.973 40.800 0.071 0.000 1.008 100 D HN 0.766 nan 8.370 nan 0.000 0.416 101 Y N -2.422 117.895 120.300 0.028 0.000 3.661 101 Y HA -0.343 4.210 4.550 0.005 0.000 0.224 101 Y C 0.806 176.696 175.900 -0.016 0.000 1.342 101 Y CA 1.085 59.188 58.100 0.006 0.000 1.723 101 Y CB -1.796 36.678 38.460 0.024 0.000 1.546 101 Y HN 0.556 nan 8.280 nan 0.000 0.631 102 R N -0.747 119.754 120.500 0.001 0.000 2.604 102 R HA 0.577 4.921 4.340 0.006 0.000 0.261 102 R C -1.363 174.901 176.300 -0.060 0.000 1.080 102 R CA -1.078 55.022 56.100 -0.001 0.000 0.917 102 R CB 0.531 30.842 30.300 0.018 0.000 1.252 102 R HN 0.254 nan 8.270 nan 0.000 0.456 103 L N 3.747 124.939 121.223 -0.052 0.000 2.334 103 L HA 0.171 4.514 4.340 0.006 0.000 0.286 103 L C 0.848 177.691 176.870 -0.044 0.000 1.108 103 L CA -0.379 54.366 54.840 -0.159 0.000 0.875 103 L CB 0.697 42.566 42.059 -0.316 0.000 1.246 103 L HN 0.750 nan 8.230 nan 0.000 0.439 104 D N 1.328 121.661 120.400 -0.112 0.000 2.249 104 D HA -0.116 4.527 4.640 0.006 0.000 0.205 104 D C -0.066 176.022 176.300 -0.353 0.000 0.962 104 D CA 0.863 54.752 54.000 -0.185 0.000 0.860 104 D CB 0.121 40.798 40.800 -0.205 0.000 0.955 104 D HN 0.242 nan 8.370 nan 0.000 0.505 105 Y N -1.390 118.876 120.300 -0.056 0.000 2.421 105 Y HA 0.436 4.989 4.550 0.006 0.000 0.339 105 Y C -1.030 174.878 175.900 0.014 0.000 0.996 105 Y CA -1.222 56.887 58.100 0.015 0.000 1.046 105 Y CB 1.501 39.892 38.460 -0.116 0.000 1.226 105 Y HN -0.231 nan 8.280 nan 0.000 0.445 106 W N 1.034 122.352 121.300 0.029 0.000 2.781 106 W HA 0.731 5.394 4.660 0.005 0.000 0.345 106 W C 0.334 176.880 176.519 0.045 0.000 1.085 106 W CA -1.289 56.047 57.345 -0.015 0.000 1.198 106 W CB 1.421 30.816 29.460 -0.108 0.000 1.423 106 W HN 0.681 nan 8.180 nan 0.000 0.532 107 G N 0.187 109.171 108.800 0.307 0.000 2.580 107 G HA2 0.221 4.184 3.960 0.006 0.000 0.278 107 G HA3 0.221 4.184 3.960 0.006 0.000 0.278 107 G C 0.152 175.263 174.900 0.352 0.000 1.212 107 G CA -0.444 44.807 45.100 0.252 0.000 0.939 107 G HN 0.600 nan 8.290 nan 0.000 0.513 108 Q N -0.540 119.412 119.800 0.254 0.000 2.378 108 Q HA 0.258 4.601 4.340 0.006 0.000 0.205 108 Q C 1.270 177.417 176.000 0.245 0.000 0.954 108 Q CA 0.614 56.565 55.803 0.247 0.000 0.901 108 Q CB 0.139 28.961 28.738 0.140 0.000 0.981 108 Q HN 1.016 nan 8.270 nan 0.000 0.483 109 G N 0.405 109.312 108.800 0.178 0.000 2.699 109 G HA2 -0.176 3.788 3.960 0.006 0.000 0.686 109 G HA3 -0.176 3.788 3.960 0.006 0.000 0.686 109 G C -0.760 174.121 174.900 -0.032 0.000 1.301 109 G CA -0.311 44.728 45.100 -0.102 0.000 0.816 109 G HN 0.066 nan 8.290 nan 0.000 0.595 110 T N -0.123 114.413 114.554 -0.031 0.000 2.971 110 T HA 0.755 5.108 4.350 0.006 0.000 0.304 110 T C 0.464 175.189 174.700 0.041 0.000 1.038 110 T CA 0.768 62.883 62.100 0.025 0.000 1.007 110 T CB 1.030 69.934 68.868 0.060 0.000 1.055 110 T HN 1.883 nan 8.240 nan 0.000 0.451 111 T N 3.043 117.614 114.554 0.029 0.000 2.889 111 T HA 0.713 5.067 4.350 0.006 0.000 0.291 111 T C -0.343 174.392 174.700 0.058 0.000 0.995 111 T CA -0.770 61.362 62.100 0.053 0.000 1.092 111 T CB 1.138 70.022 68.868 0.027 0.000 0.954 111 T HN 0.506 nan 8.240 nan 0.000 0.506 112 L N 2.109 123.394 121.223 0.103 0.000 2.410 112 L HA 0.660 5.003 4.340 0.006 0.000 0.270 112 L C -0.727 176.184 176.870 0.068 0.000 0.983 112 L CA -0.190 54.679 54.840 0.047 0.000 0.822 112 L CB 2.537 44.570 42.059 -0.043 0.000 1.285 112 L HN 0.918 nan 8.230 nan 0.000 0.409 113 T N 3.745 118.317 114.554 0.029 0.000 2.812 113 T HA 0.498 4.852 4.350 0.006 0.000 0.282 113 T C -0.826 173.885 174.700 0.019 0.000 0.990 113 T CA -0.408 61.711 62.100 0.033 0.000 0.960 113 T CB 1.679 70.561 68.868 0.025 0.000 0.948 113 T HN 0.294 nan 8.240 nan 0.000 0.438 114 V N 3.864 123.796 119.914 0.029 0.000 2.408 114 V HA 0.265 4.388 4.120 0.006 0.000 0.267 114 V C 0.849 176.955 176.094 0.021 0.000 1.047 114 V CA -0.394 61.920 62.300 0.023 0.000 0.937 114 V CB 0.674 32.522 31.823 0.041 0.000 0.999 114 V HN 0.984 nan 8.190 nan 0.000 0.472 115 S N 3.420 119.127 115.700 0.011 0.000 2.633 115 S HA 0.299 4.772 4.470 0.006 0.000 0.257 115 S C 0.804 175.411 174.600 0.012 0.000 1.265 115 S CA -0.337 57.868 58.200 0.009 0.000 0.980 115 S CB 0.637 63.838 63.200 0.003 0.000 1.017 115 S HN 0.982 nan 8.310 nan 0.000 0.577 116 S N 0.000 115.705 115.700 0.008 0.000 2.498 116 S HA 0.000 4.473 4.470 0.006 0.000 0.327 116 S CA 0.000 58.205 58.200 0.007 0.000 1.107 116 S CB 0.000 63.203 63.200 0.004 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517