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 1e4k_1_C DATA FIRST_RESID 1 DATA SEQUENCE DLPKAVVFLE PQWYSVLEKD SVTLKcQGAY SPEDNSTQWF HNESLISSQA DATA SEQUENCE SSYFIDAATV NDSGEYRcQT NLSTLSDPVQ LEVHIGWLLL QAPRWVFKEE DATA SEQUENCE DPIHLRcHSW KNTALHKVTY LQNGKDRKYF HHNSDFHIPK ATLKDSGSYF DATA SEQUENCE cRGLVGSKNV SSETVNITIT QG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 0.000 0.000 0.688 2 L N -0.245 120.979 121.223 0.002 0.000 2.475 2 L HA 0.565 4.905 4.340 0.000 0.000 0.253 2 L C -2.582 174.289 176.870 0.003 0.000 1.483 2 L CA -0.821 54.021 54.840 0.002 0.000 0.869 2 L CB 0.733 42.794 42.059 0.004 0.000 1.086 2 L HN 0.074 nan 8.230 nan 0.000 0.514 3 P HA 0.506 nan 4.420 nan 0.000 0.328 3 P C -1.046 176.253 177.300 -0.003 0.000 1.399 3 P CA -0.550 62.550 63.100 0.001 0.000 0.872 3 P CB 0.243 31.941 31.700 -0.004 0.000 2.162 4 K N -1.578 118.816 120.400 -0.011 0.000 1.199 4 K HA 0.225 4.545 4.320 0.000 0.000 1.059 4 K C -0.410 176.174 176.600 -0.026 0.000 0.578 4 K CA -0.078 56.198 56.287 -0.019 0.000 0.784 4 K CB -1.334 31.160 32.500 -0.011 0.000 3.526 4 K HN 0.519 nan 8.250 nan 0.000 0.102 5 A N 1.750 124.541 122.820 -0.049 0.000 2.363 5 A HA 0.434 4.754 4.320 0.000 0.000 0.291 5 A C -0.036 177.503 177.584 -0.075 0.000 1.210 5 A CA 0.682 52.680 52.037 -0.065 0.000 0.892 5 A CB 0.415 19.344 19.000 -0.117 0.000 1.121 5 A HN 0.723 nan 8.150 nan 0.000 0.522 6 V N -2.018 117.830 119.914 -0.111 0.000 3.108 6 V HA 0.407 4.527 4.120 0.000 0.000 0.287 6 V C -1.068 174.839 176.094 -0.312 0.000 1.436 6 V CA -0.536 61.620 62.300 -0.241 0.000 1.001 6 V CB 1.976 33.614 31.823 -0.307 0.000 1.141 6 V HN 0.820 nan 8.190 nan 0.000 0.443 7 V N 4.450 124.119 119.914 -0.409 0.000 2.555 7 V HA 0.717 4.837 4.120 0.000 0.000 0.302 7 V C -1.266 174.548 176.094 -0.467 0.000 1.038 7 V CA -0.464 61.706 62.300 -0.217 0.000 0.887 7 V CB 1.894 33.766 31.823 0.082 0.000 0.991 7 V HN 0.667 nan 8.190 nan 0.000 0.434 8 F N 4.183 124.205 119.950 0.120 0.000 2.556 8 F HA 0.616 5.143 4.527 0.000 0.000 0.314 8 F C -0.129 175.688 175.800 0.030 0.000 1.106 8 F CA -0.666 57.368 58.000 0.057 0.000 0.911 8 F CB 1.674 40.703 39.000 0.048 0.000 1.190 8 F HN 0.134 nan 8.300 nan 0.000 0.448 9 L N 2.043 123.374 121.223 0.179 0.000 2.352 9 L HA 0.673 5.013 4.340 0.000 0.000 0.269 9 L C -0.889 176.002 176.870 0.034 0.000 1.034 9 L CA -0.652 54.215 54.840 0.045 0.000 0.806 9 L CB 2.005 44.064 42.059 0.001 0.000 1.244 9 L HN 0.650 nan 8.230 nan 0.000 0.447 10 E N 2.250 122.444 120.200 -0.011 0.000 2.415 10 E HA 0.200 4.550 4.350 0.000 0.000 0.302 10 E C -2.571 174.015 176.600 -0.022 0.000 0.907 10 E CA -1.222 55.165 56.400 -0.021 0.000 0.798 10 E CB 2.308 32.015 29.700 0.011 0.000 1.315 10 E HN 0.317 nan 8.360 nan 0.000 0.396 11 P HA -0.090 nan 4.420 nan 0.000 0.271 11 P C 0.502 177.692 177.300 -0.183 0.000 1.216 11 P CA 0.028 63.080 63.100 -0.079 0.000 0.776 11 P CB 1.246 32.977 31.700 0.050 0.000 0.881 12 Q N 2.773 122.353 119.800 -0.367 0.000 2.340 12 Q HA -0.196 4.144 4.340 0.000 0.000 0.215 12 Q C -0.421 175.397 176.000 -0.304 0.000 0.998 12 Q CA 1.418 56.977 55.803 -0.406 0.000 0.921 12 Q CB -0.646 27.724 28.738 -0.612 0.000 0.926 12 Q HN 0.482 nan 8.270 nan 0.000 0.426 13 W N 1.638 122.933 121.300 -0.008 0.000 2.381 13 W HA 0.095 4.755 4.660 0.000 0.000 0.321 13 W C 0.705 177.234 176.519 0.015 0.000 1.407 13 W CA -0.840 56.502 57.345 -0.006 0.000 1.274 13 W CB 0.068 29.459 29.460 -0.115 0.000 1.310 13 W HN 0.182 nan 8.180 nan 0.000 0.551 14 Y N 0.486 120.888 120.300 0.170 0.000 2.466 14 Y HA 0.355 4.905 4.550 0.000 0.000 0.272 14 Y C 0.423 176.385 175.900 0.104 0.000 1.169 14 Y CA -0.797 57.357 58.100 0.089 0.000 1.285 14 Y CB -0.254 38.257 38.460 0.084 0.000 1.078 14 Y HN 0.191 nan 8.280 nan 0.000 0.523 15 S N 1.405 116.717 115.700 -0.647 0.000 2.552 15 S HA 0.763 5.233 4.470 0.000 0.000 0.314 15 S C -0.835 173.631 174.600 -0.223 0.000 1.099 15 S CA -0.182 57.688 58.200 -0.551 0.000 1.070 15 S CB 0.667 63.504 63.200 -0.605 0.000 0.998 15 S HN 0.636 nan 8.310 nan 0.000 0.474 16 V N 2.873 122.679 119.914 -0.179 0.000 3.202 16 V HA 0.723 4.844 4.120 0.000 0.000 0.306 16 V C -1.585 174.477 176.094 -0.053 0.000 1.283 16 V CA -1.071 61.141 62.300 -0.146 0.000 1.065 16 V CB 1.365 33.087 31.823 -0.168 0.000 1.079 16 V HN 0.619 nan 8.190 nan 0.000 0.448 17 L N 1.085 122.315 121.223 0.013 0.000 2.431 17 L HA 0.619 4.959 4.340 0.000 0.000 0.260 17 L C 0.814 177.762 176.870 0.131 0.000 1.098 17 L CA -0.060 54.857 54.840 0.128 0.000 0.800 17 L CB 1.059 43.289 42.059 0.285 0.000 1.210 17 L HN 0.945 nan 8.230 nan 0.000 0.465 18 E N 0.691 121.000 120.200 0.181 0.000 2.397 18 E HA 0.049 4.399 4.350 0.000 0.000 0.254 18 E C 0.144 176.952 176.600 0.346 0.000 1.231 18 E CA -0.387 56.133 56.400 0.199 0.000 0.954 18 E CB 0.275 30.056 29.700 0.135 0.000 1.024 18 E HN 0.319 nan 8.360 nan 0.000 0.481 19 K N -0.196 120.346 120.400 0.236 0.000 3.377 19 K HA -0.247 4.074 4.320 0.000 0.000 0.314 19 K C -0.510 176.083 176.600 -0.012 0.000 1.246 19 K CA 1.087 57.418 56.287 0.073 0.000 0.961 19 K CB -0.809 31.615 32.500 -0.126 0.000 1.233 19 K HN 0.495 nan 8.250 nan 0.000 0.428 20 D N 0.543 120.967 120.400 0.039 0.000 2.283 20 D HA 0.270 4.910 4.640 0.000 0.000 0.248 20 D C -0.152 176.115 176.300 -0.054 0.000 1.072 20 D CA -0.028 53.978 54.000 0.010 0.000 0.929 20 D CB 1.000 41.809 40.800 0.015 0.000 1.182 20 D HN 0.191 nan 8.370 nan 0.000 0.433 21 S N 0.303 115.959 115.700 -0.073 0.000 2.526 21 S HA 0.816 5.286 4.470 0.000 0.000 0.293 21 S C -0.644 173.805 174.600 -0.251 0.000 1.092 21 S CA -0.710 57.384 58.200 -0.176 0.000 0.980 21 S CB 1.272 64.421 63.200 -0.085 0.000 1.048 21 S HN 0.404 nan 8.310 nan 0.000 0.483 22 V N -0.957 118.675 119.914 -0.470 0.000 3.188 22 V HA 0.926 5.047 4.120 0.000 0.000 0.305 22 V C -0.868 174.832 176.094 -0.658 0.000 1.232 22 V CA -0.873 61.168 62.300 -0.432 0.000 1.043 22 V CB 1.381 33.001 31.823 -0.338 0.000 1.068 22 V HN 1.065 nan 8.190 nan 0.000 0.439 23 T N 1.853 116.184 114.554 -0.371 0.000 2.921 23 T HA 0.794 5.144 4.350 0.000 0.000 0.297 23 T C -1.069 173.546 174.700 -0.142 0.000 1.013 23 T CA -0.356 61.617 62.100 -0.213 0.000 0.990 23 T CB 1.471 70.412 68.868 0.122 0.000 1.023 23 T HN 0.680 nan 8.240 nan 0.000 0.447 24 L N 2.722 123.831 121.223 -0.190 0.000 2.298 24 L HA 0.516 4.856 4.340 0.000 0.000 0.284 24 L C 0.346 177.320 176.870 0.173 0.000 1.013 24 L CA -0.514 54.249 54.840 -0.129 0.000 0.824 24 L CB 1.004 42.785 42.059 -0.464 0.000 1.221 24 L HN 0.443 nan 8.230 nan 0.000 0.418 25 K N 1.370 121.955 120.400 0.309 0.000 2.098 25 K HA 0.560 4.881 4.320 0.000 0.000 0.258 25 K C -0.916 175.983 176.600 0.499 0.000 0.973 25 K CA -0.598 55.941 56.287 0.420 0.000 0.898 25 K CB 2.056 34.751 32.500 0.325 0.000 1.057 25 K HN 0.592 nan 8.250 nan 0.000 0.447 26 c N 3.131 121.987 118.600 0.428 0.000 2.335 26 c HA 0.190 4.760 4.570 0.000 0.000 0.318 26 c C -0.230 173.955 174.090 0.158 0.000 1.150 26 c CA -0.495 55.947 56.329 0.188 0.000 1.466 26 c CB 0.009 42.403 42.510 -0.194 0.000 2.024 26 c HN 0.817 nan 8.230 nan 0.000 0.429 27 Q N 3.955 123.852 119.800 0.163 0.000 2.344 27 Q HA 0.567 4.907 4.340 0.000 0.000 0.253 27 Q C 0.193 176.258 176.000 0.108 0.000 1.050 27 Q CA 0.186 56.099 55.803 0.183 0.000 0.912 27 Q CB 0.603 29.523 28.738 0.303 0.000 1.258 27 Q HN 0.969 nan 8.270 nan 0.000 0.443 28 G N 1.714 110.602 108.800 0.147 0.000 2.695 28 G HA2 0.664 4.625 3.960 0.000 0.000 0.290 28 G HA3 0.664 4.625 3.960 0.000 0.000 0.290 28 G C -1.706 173.319 174.900 0.207 0.000 1.410 28 G CA -0.543 44.631 45.100 0.125 0.000 0.844 28 G HN 0.654 nan 8.290 nan 0.000 0.478 29 A N 0.210 123.119 122.820 0.148 0.000 2.260 29 A HA 0.675 4.996 4.320 0.000 0.000 0.312 29 A C -0.795 176.929 177.584 0.234 0.000 1.321 29 A CA -0.455 51.677 52.037 0.159 0.000 0.928 29 A CB -0.076 18.966 19.000 0.071 0.000 1.158 29 A HN 0.471 nan 8.150 nan 0.000 0.542 30 Y N 1.266 121.547 120.300 -0.031 0.000 2.295 30 Y HA 0.532 5.082 4.550 0.000 0.000 0.331 30 Y C 1.114 176.998 175.900 -0.027 0.000 1.311 30 Y CA -0.737 57.342 58.100 -0.035 0.000 1.430 30 Y CB 1.139 39.581 38.460 -0.029 0.000 1.339 30 Y HN 0.784 nan 8.280 nan 0.000 0.552 31 S N -0.582 115.192 115.700 0.124 0.000 2.535 31 S HA 0.478 4.948 4.470 0.000 0.000 0.272 31 S C -3.330 171.293 174.600 0.040 0.000 1.149 31 S CA -1.904 56.332 58.200 0.060 0.000 0.888 31 S CB 1.750 64.964 63.200 0.024 0.000 1.110 31 S HN 0.273 nan 8.310 nan 0.000 0.463 32 P HA -0.128 nan 4.420 nan 0.000 0.259 32 P C 0.724 178.030 177.300 0.011 0.000 1.111 32 P CA 1.457 64.570 63.100 0.022 0.000 0.758 32 P CB -0.090 31.619 31.700 0.013 0.000 0.693 33 E N 0.521 120.729 120.200 0.014 0.000 5.052 33 E HA -0.318 4.032 4.350 0.000 0.000 0.167 33 E C 0.394 176.987 176.600 -0.012 0.000 1.146 33 E CA 1.636 58.037 56.400 0.002 0.000 2.262 33 E CB -1.224 28.472 29.700 -0.006 0.000 1.785 33 E HN 0.590 nan 8.360 nan 0.000 0.455 34 D N 0.911 121.296 120.400 -0.026 0.000 2.713 34 D HA 0.009 4.649 4.640 0.000 0.000 0.229 34 D C 0.524 176.761 176.300 -0.105 0.000 1.136 34 D CA 0.113 54.065 54.000 -0.079 0.000 1.010 34 D CB -0.464 40.279 40.800 -0.094 0.000 1.084 34 D HN 0.313 nan 8.370 nan 0.000 0.495 35 N N -0.009 118.669 118.700 -0.038 0.000 2.313 35 N HA -0.038 4.702 4.740 0.000 0.000 0.207 35 N C -0.329 175.064 175.510 -0.196 0.000 1.141 35 N CA -0.422 52.699 53.050 0.119 0.000 0.830 35 N CB 0.457 39.086 38.487 0.237 0.000 1.008 35 N HN -0.122 nan 8.380 nan 0.000 0.481 36 S N 0.094 115.594 115.700 -0.334 0.000 2.565 36 S HA 0.533 5.003 4.470 0.000 0.000 0.290 36 S C -0.188 174.112 174.600 -0.500 0.000 1.150 36 S CA -0.452 57.550 58.200 -0.329 0.000 1.058 36 S CB 1.649 64.740 63.200 -0.180 0.000 1.032 36 S HN 0.318 nan 8.310 nan 0.000 0.510 37 T N 2.308 116.609 114.554 -0.423 0.000 2.885 37 T HA 0.564 4.915 4.350 0.000 0.000 0.285 37 T C -0.878 173.537 174.700 -0.475 0.000 1.019 37 T CA -0.924 60.868 62.100 -0.513 0.000 1.010 37 T CB 1.342 69.899 68.868 -0.518 0.000 1.022 37 T HN 0.500 nan 8.240 nan 0.000 0.466 38 Q N 0.519 119.970 119.800 -0.581 0.000 2.342 38 Q HA 0.496 4.836 4.340 0.000 0.000 0.267 38 Q C -1.477 174.140 176.000 -0.639 0.000 1.038 38 Q CA -0.569 54.944 55.803 -0.484 0.000 0.832 38 Q CB 2.344 30.815 28.738 -0.445 0.000 1.323 38 Q HN 0.660 nan 8.270 nan 0.000 0.448 39 W N 2.022 123.247 121.300 -0.125 0.000 2.529 39 W HA 0.517 5.177 4.660 0.000 0.000 0.321 39 W C -1.013 175.636 176.519 0.216 0.000 1.047 39 W CA -0.601 56.758 57.345 0.024 0.000 1.216 39 W CB 1.140 30.720 29.460 0.200 0.000 1.357 39 W HN 0.464 nan 8.180 nan 0.000 0.489 40 F N 2.520 122.707 119.950 0.396 0.000 2.444 40 F HA 0.213 4.740 4.527 0.000 0.000 0.342 40 F C 0.134 175.980 175.800 0.077 0.000 1.121 40 F CA -1.598 56.515 58.000 0.188 0.000 0.997 40 F CB 0.858 39.932 39.000 0.122 0.000 1.130 40 F HN 0.277 nan 8.300 nan 0.000 0.454 41 H N 5.816 124.894 119.070 0.014 0.000 2.690 41 H HA 0.264 4.820 4.556 0.000 0.000 0.280 41 H C -0.023 175.193 175.328 -0.188 0.000 1.138 41 H CA -0.135 55.742 56.048 -0.286 0.000 1.241 41 H CB 0.017 29.618 29.762 -0.268 0.000 1.394 41 H HN 0.717 nan 8.280 nan 0.000 0.489 42 N N 2.727 121.353 118.700 -0.124 0.000 1.382 42 N HA -0.246 4.495 4.740 0.000 0.000 0.172 42 N C -0.550 174.898 175.510 -0.104 0.000 0.860 42 N CA 1.164 54.133 53.050 -0.135 0.000 1.083 42 N CB -0.550 37.798 38.487 -0.232 0.000 1.396 42 N HN 0.684 nan 8.380 nan 0.000 0.475 43 E N 1.226 121.333 120.200 -0.154 0.000 2.751 43 E HA 0.509 4.859 4.350 0.000 0.000 0.219 43 E C -0.921 175.461 176.600 -0.363 0.000 1.060 43 E CA -0.295 55.955 56.400 -0.249 0.000 0.893 43 E CB 0.685 30.268 29.700 -0.194 0.000 1.300 43 E HN 0.478 nan 8.360 nan 0.000 0.433 44 S N 0.977 116.462 115.700 -0.358 0.000 2.543 44 S HA 0.370 4.840 4.470 0.000 0.000 0.273 44 S C -0.695 173.894 174.600 -0.018 0.000 1.152 44 S CA -1.040 57.008 58.200 -0.254 0.000 0.910 44 S CB 1.094 64.237 63.200 -0.096 0.000 1.105 44 S HN 0.360 nan 8.310 nan 0.000 0.465 45 L N 4.340 125.603 121.223 0.066 0.000 2.461 45 L HA 0.654 4.994 4.340 0.000 0.000 0.272 45 L C -0.352 176.672 176.870 0.257 0.000 1.197 45 L CA -0.096 54.981 54.840 0.395 0.000 0.836 45 L CB 0.293 42.544 42.059 0.320 0.000 1.105 45 L HN 0.816 nan 8.230 nan 0.000 0.477 46 I N 0.374 121.119 120.570 0.291 0.000 2.969 46 I HA 0.521 4.691 4.170 0.000 0.000 0.307 46 I C 0.610 176.824 176.117 0.162 0.000 1.149 46 I CA -0.741 60.686 61.300 0.212 0.000 1.008 46 I CB 2.020 40.174 38.000 0.256 0.000 1.232 46 I HN 0.702 nan 8.210 nan 0.000 0.435 47 S N 2.465 118.220 115.700 0.092 0.000 2.438 47 S HA -0.182 4.289 4.470 0.000 0.000 0.288 47 S C 0.775 175.395 174.600 0.033 0.000 1.264 47 S CA 1.081 59.308 58.200 0.045 0.000 2.096 47 S CB -0.853 62.353 63.200 0.011 0.000 0.979 47 S HN 0.836 nan 8.310 nan 0.000 0.376 48 S N 1.736 117.403 115.700 -0.056 0.000 4.667 48 S HA -0.168 4.302 4.470 0.000 0.000 0.551 48 S C 0.765 175.433 174.600 0.113 0.000 0.855 48 S CA 0.319 58.473 58.200 -0.077 0.000 1.181 48 S CB -0.406 62.524 63.200 -0.449 0.000 1.890 48 S HN 0.496 nan 8.310 nan 0.000 0.374 49 Q N 1.441 121.286 119.800 0.075 0.000 2.282 49 Q HA 0.301 4.641 4.340 0.000 0.000 0.206 49 Q C 1.253 177.296 176.000 0.071 0.000 0.878 49 Q CA 0.170 56.001 55.803 0.047 0.000 0.944 49 Q CB 0.447 29.183 28.738 -0.004 0.000 1.100 49 Q HN 0.854 nan 8.270 nan 0.000 0.509 50 A N 0.714 123.624 122.820 0.151 0.000 2.332 50 A HA -0.087 4.233 4.320 0.000 0.000 0.353 50 A C 1.206 178.935 177.584 0.241 0.000 1.260 50 A CA 1.011 53.162 52.037 0.190 0.000 1.079 50 A CB -0.215 18.915 19.000 0.216 0.000 1.140 50 A HN 0.228 nan 8.150 nan 0.000 0.543 51 S N -2.323 113.547 115.700 0.284 0.000 2.526 51 S HA 0.309 4.779 4.470 0.000 0.000 0.220 51 S C 0.068 174.921 174.600 0.422 0.000 1.017 51 S CA 0.616 59.001 58.200 0.308 0.000 0.930 51 S CB -0.061 63.316 63.200 0.296 0.000 0.856 51 S HN 0.706 nan 8.310 nan 0.000 0.497 52 S N 1.507 117.468 115.700 0.435 0.000 2.733 52 S HA 0.410 4.881 4.470 0.000 0.000 0.294 52 S C -1.630 173.224 174.600 0.424 0.000 1.149 52 S CA -0.473 57.992 58.200 0.442 0.000 1.034 52 S CB 1.009 64.390 63.200 0.301 0.000 1.015 52 S HN 0.420 nan 8.310 nan 0.000 0.486 53 Y N 3.686 124.060 120.300 0.123 0.000 2.377 53 Y HA 0.559 5.109 4.550 0.000 0.000 0.330 53 Y C -1.051 174.795 175.900 -0.091 0.000 1.108 53 Y CA -1.207 56.778 58.100 -0.191 0.000 1.308 53 Y CB 0.256 38.129 38.460 -0.978 0.000 1.216 53 Y HN 0.589 nan 8.280 nan 0.000 0.518 54 F N 7.340 127.541 119.950 0.418 0.000 2.493 54 F HA 0.542 5.069 4.527 0.000 0.000 0.329 54 F C -1.204 174.702 175.800 0.177 0.000 1.126 54 F CA -1.132 56.977 58.000 0.183 0.000 0.937 54 F CB 0.805 39.861 39.000 0.094 0.000 1.146 54 F HN 0.300 nan 8.300 nan 0.000 0.442 55 I N 6.380 126.503 120.570 -0.746 0.000 2.328 55 I HA 0.197 4.367 4.170 0.000 0.000 0.287 55 I C -0.207 175.576 176.117 -0.556 0.000 1.012 55 I CA -0.474 60.556 61.300 -0.450 0.000 1.195 55 I CB 1.089 38.800 38.000 -0.481 0.000 1.350 55 I HN 0.627 nan 8.210 nan 0.000 0.464 56 D N 5.279 125.664 120.400 -0.024 0.000 2.121 56 D HA 0.027 4.667 4.640 0.000 0.000 0.209 56 D C 0.995 177.308 176.300 0.022 0.000 0.981 56 D CA 0.363 54.475 54.000 0.186 0.000 0.875 56 D CB 0.028 41.014 40.800 0.310 0.000 1.016 56 D HN 0.537 nan 8.370 nan 0.000 0.452 57 A N 0.131 122.971 122.820 0.034 0.000 2.289 57 A HA 0.685 5.005 4.320 0.000 0.000 0.298 57 A C 0.103 177.681 177.584 -0.011 0.000 1.208 57 A CA -0.438 51.610 52.037 0.019 0.000 0.845 57 A CB 0.459 19.486 19.000 0.046 0.000 1.125 57 A HN 0.397 nan 8.150 nan 0.000 0.517 58 A N 1.877 124.682 122.820 -0.024 0.000 2.240 58 A HA 0.925 5.245 4.320 0.000 0.000 0.292 58 A C 0.488 178.071 177.584 -0.003 0.000 1.121 58 A CA 0.253 52.258 52.037 -0.053 0.000 0.851 58 A CB 0.715 19.665 19.000 -0.084 0.000 1.167 58 A HN 2.227 nan 8.150 nan 0.000 0.503 59 T N -3.044 111.499 114.554 -0.018 0.000 2.886 59 T HA 0.251 4.601 4.350 0.000 0.000 0.341 59 T C 0.462 175.154 174.700 -0.013 0.000 1.839 59 T CA 0.062 62.161 62.100 -0.001 0.000 1.052 59 T CB -0.186 68.692 68.868 0.016 0.000 1.715 59 T HN 1.181 nan 8.240 nan 0.000 0.504 60 V N 2.502 122.406 119.914 -0.017 0.000 2.469 60 V HA -0.126 3.994 4.120 0.000 0.000 0.251 60 V C 2.595 178.699 176.094 0.017 0.000 1.064 60 V CA 2.169 64.457 62.300 -0.021 0.000 1.066 60 V CB -1.228 30.580 31.823 -0.024 0.000 0.667 60 V HN 0.865 nan 8.190 nan 0.000 0.461 61 N N 0.859 119.579 118.700 0.034 0.000 2.137 61 N HA -0.217 4.524 4.740 0.000 0.000 0.190 61 N C 1.477 177.076 175.510 0.149 0.000 1.017 61 N CA 1.837 54.928 53.050 0.069 0.000 0.859 61 N CB -0.767 37.759 38.487 0.065 0.000 1.002 61 N HN 0.482 nan 8.380 nan 0.000 0.428 62 D N 0.693 121.163 120.400 0.117 0.000 2.309 62 D HA -0.002 4.638 4.640 0.000 0.000 0.212 62 D C 0.151 176.593 176.300 0.236 0.000 0.968 62 D CA 0.453 54.537 54.000 0.141 0.000 0.882 62 D CB -0.044 40.744 40.800 -0.019 0.000 0.918 62 D HN 0.138 nan 8.370 nan 0.000 0.503 63 S N -0.721 115.071 115.700 0.152 0.000 2.580 63 S HA 0.464 4.934 4.470 0.000 0.000 0.266 63 S C 0.767 175.544 174.600 0.296 0.000 1.354 63 S CA 0.280 58.566 58.200 0.143 0.000 1.008 63 S CB 1.505 64.711 63.200 0.011 0.000 0.898 63 S HN 0.470 nan 8.310 nan 0.000 0.555 64 G N 0.673 109.634 108.800 0.269 0.000 2.340 64 G HA2 0.133 4.093 3.960 0.000 0.000 0.282 64 G HA3 0.133 4.093 3.960 0.000 0.000 0.282 64 G C -1.652 173.414 174.900 0.277 0.000 1.312 64 G CA -0.864 44.355 45.100 0.197 0.000 0.942 64 G HN 0.643 nan 8.290 nan 0.000 0.495 65 E N -0.101 120.184 120.200 0.141 0.000 2.109 65 E HA 0.580 4.930 4.350 0.000 0.000 0.278 65 E C -1.354 175.337 176.600 0.153 0.000 0.954 65 E CA -0.608 55.898 56.400 0.175 0.000 0.779 65 E CB 0.796 30.548 29.700 0.086 0.000 1.093 65 E HN 0.369 nan 8.360 nan 0.000 0.401 66 Y N 3.412 123.812 120.300 0.167 0.000 2.328 66 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 66 Y C 0.038 176.088 175.900 0.251 0.000 0.966 66 Y CA -0.614 57.599 58.100 0.189 0.000 1.136 66 Y CB 1.381 39.827 38.460 -0.022 0.000 1.170 66 Y HN 0.382 nan 8.280 nan 0.000 0.470 67 R N 2.136 122.902 120.500 0.443 0.000 2.795 67 R HA 0.865 5.205 4.340 0.000 0.000 0.275 67 R C -1.178 175.348 176.300 0.378 0.000 0.981 67 R CA -0.820 55.498 56.100 0.363 0.000 0.917 67 R CB 1.657 32.134 30.300 0.296 0.000 1.202 67 R HN 0.794 nan 8.270 nan 0.000 0.469 68 c N -0.581 118.059 118.600 0.067 0.000 3.213 68 c HA 0.826 5.396 4.570 0.000 0.000 0.319 68 c C -1.250 172.584 174.090 -0.427 0.000 1.386 68 c CA -0.681 55.394 56.329 -0.423 0.000 1.494 68 c CB 1.945 43.796 42.510 -1.098 0.000 1.905 68 c HN 0.986 nan 8.230 nan 0.000 0.456 69 Q N 0.706 120.163 119.800 -0.572 0.000 2.503 69 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 69 Q C -0.908 174.835 176.000 -0.428 0.000 0.982 69 Q CA 0.068 55.629 55.803 -0.403 0.000 0.907 69 Q CB 2.154 30.682 28.738 -0.349 0.000 1.467 69 Q HN 1.187 nan 8.270 nan 0.000 0.394 70 T N -0.216 114.142 114.554 -0.327 0.000 2.735 70 T HA 0.412 4.762 4.350 0.000 0.000 0.262 70 T C 0.622 175.168 174.700 -0.257 0.000 0.955 70 T CA -0.138 61.741 62.100 -0.367 0.000 1.022 70 T CB 0.877 69.505 68.868 -0.401 0.000 1.455 70 T HN 0.622 nan 8.240 nan 0.000 0.583 71 N N 0.010 118.562 118.700 -0.245 0.000 2.141 71 N HA 0.038 4.778 4.740 0.000 0.000 0.187 71 N C 1.879 177.333 175.510 -0.092 0.000 1.066 71 N CA 1.004 53.966 53.050 -0.147 0.000 0.931 71 N CB -0.887 37.530 38.487 -0.117 0.000 1.086 71 N HN 0.627 nan 8.380 nan 0.000 0.471 72 L N 1.096 122.287 121.223 -0.052 0.000 2.683 72 L HA -0.135 4.205 4.340 0.000 0.000 0.236 72 L C 0.573 177.429 176.870 -0.023 0.000 1.179 72 L CA 0.430 55.255 54.840 -0.023 0.000 0.822 72 L CB -0.591 41.470 42.059 0.004 0.000 0.952 72 L HN 0.312 nan 8.230 nan 0.000 0.455 73 S N -2.750 112.922 115.700 -0.046 0.000 2.565 73 S HA 0.422 4.892 4.470 0.000 0.000 0.290 73 S C 0.343 174.907 174.600 -0.060 0.000 1.150 73 S CA -0.938 57.235 58.200 -0.045 0.000 1.058 73 S CB 1.895 65.060 63.200 -0.057 0.000 1.032 73 S HN 0.004 nan 8.310 nan 0.000 0.510 74 T N 1.516 116.044 114.554 -0.043 0.000 3.449 74 T HA 0.251 4.601 4.350 0.000 0.000 0.387 74 T C -0.029 174.637 174.700 -0.057 0.000 1.222 74 T CA -0.328 61.749 62.100 -0.038 0.000 1.008 74 T CB -0.209 68.647 68.868 -0.020 0.000 1.688 74 T HN 0.625 nan 8.240 nan 0.000 0.542 75 L N 2.210 123.416 121.223 -0.030 0.000 2.283 75 L HA 0.392 4.732 4.340 0.000 0.000 0.281 75 L C 0.327 177.192 176.870 -0.008 0.000 1.033 75 L CA -0.411 54.414 54.840 -0.025 0.000 0.848 75 L CB 0.185 42.271 42.059 0.045 0.000 1.226 75 L HN 0.722 nan 8.230 nan 0.000 0.429 76 S N 2.662 118.338 115.700 -0.040 0.000 3.116 76 S HA -0.110 4.360 4.470 0.000 0.000 0.373 76 S C 0.220 174.836 174.600 0.026 0.000 1.193 76 S CA -0.069 58.119 58.200 -0.019 0.000 0.972 76 S CB -0.254 62.939 63.200 -0.011 0.000 0.671 76 S HN 0.703 nan 8.310 nan 0.000 0.488 77 D N 4.325 124.730 120.400 0.008 0.000 2.361 77 D HA 0.280 4.920 4.640 0.000 0.000 0.239 77 D C -2.105 174.227 176.300 0.053 0.000 1.200 77 D CA -0.906 53.110 54.000 0.027 0.000 0.915 77 D CB 0.049 40.853 40.800 0.007 0.000 1.170 77 D HN 0.404 nan 8.370 nan 0.000 0.444 78 P HA 0.145 nan 4.420 nan 0.000 0.274 78 P C -0.710 176.641 177.300 0.086 0.000 1.237 78 P CA -0.314 62.845 63.100 0.098 0.000 0.793 78 P CB 0.817 32.571 31.700 0.090 0.000 0.977 79 V N 2.882 122.872 119.914 0.126 0.000 2.524 79 V HA 0.186 4.306 4.120 0.000 0.000 0.297 79 V C -0.221 175.970 176.094 0.162 0.000 1.035 79 V CA -0.461 61.905 62.300 0.110 0.000 0.867 79 V CB 1.424 33.308 31.823 0.101 0.000 1.004 79 V HN 0.471 nan 8.190 nan 0.000 0.426 80 Q N 4.092 123.982 119.800 0.151 0.000 2.227 80 Q HA 0.743 5.083 4.340 0.000 0.000 0.245 80 Q C -0.922 175.228 176.000 0.250 0.000 0.926 80 Q CA -0.569 55.352 55.803 0.197 0.000 0.895 80 Q CB 2.936 31.777 28.738 0.171 0.000 1.230 80 Q HN 0.629 nan 8.270 nan 0.000 0.450 81 L N 0.492 121.856 121.223 0.236 0.000 2.505 81 L HA 0.467 4.808 4.340 0.000 0.000 0.259 81 L C -1.807 175.094 176.870 0.053 0.000 0.952 81 L CA -0.268 54.666 54.840 0.155 0.000 0.840 81 L CB 2.549 44.610 42.059 0.003 0.000 1.358 81 L HN 0.641 nan 8.230 nan 0.000 0.409 82 E N 2.761 122.903 120.200 -0.096 0.000 2.308 82 E HA 0.546 4.896 4.350 0.000 0.000 0.275 82 E C -1.575 174.761 176.600 -0.439 0.000 0.890 82 E CA -0.718 55.530 56.400 -0.253 0.000 0.754 82 E CB 2.817 32.348 29.700 -0.283 0.000 1.207 82 E HN 0.365 nan 8.360 nan 0.000 0.426 83 V N 2.569 122.255 119.914 -0.381 0.000 2.427 83 V HA 0.414 4.535 4.120 0.000 0.000 0.286 83 V C -0.564 175.297 176.094 -0.389 0.000 1.034 83 V CA -0.593 61.529 62.300 -0.296 0.000 0.893 83 V CB 0.906 32.644 31.823 -0.142 0.000 0.982 83 V HN 0.672 nan 8.190 nan 0.000 0.452 84 H N 2.956 122.000 119.070 -0.044 0.000 2.679 84 H HA 0.648 5.204 4.556 0.000 0.000 0.367 84 H C -0.648 174.647 175.328 -0.055 0.000 1.162 84 H CA -0.772 55.247 56.048 -0.047 0.000 1.181 84 H CB 2.141 31.874 29.762 -0.049 0.000 1.693 84 H HN 0.508 nan 8.280 nan 0.000 0.538 85 I N 1.833 122.433 120.570 0.051 0.000 2.385 85 I HA 0.571 4.742 4.170 0.000 0.000 0.294 85 I C 0.582 176.642 176.117 -0.094 0.000 0.988 85 I CA 0.124 61.381 61.300 -0.071 0.000 1.265 85 I CB 1.284 39.204 38.000 -0.133 0.000 1.388 85 I HN 0.854 nan 8.210 nan 0.000 0.480 86 G N 4.297 112.989 108.800 -0.179 0.000 2.315 86 G HA2 0.083 4.043 3.960 0.000 0.000 0.294 86 G HA3 0.083 4.043 3.960 0.000 0.000 0.294 86 G C -1.218 173.611 174.900 -0.119 0.000 1.300 86 G CA -0.734 44.284 45.100 -0.137 0.000 0.843 86 G HN 0.623 nan 8.290 nan 0.000 0.527 87 W N -0.100 121.178 121.300 -0.038 0.000 3.077 87 W HA 0.502 5.163 4.660 0.000 0.000 0.266 87 W C 0.381 176.951 176.519 0.085 0.000 1.300 87 W CA 0.167 57.544 57.345 0.054 0.000 1.586 87 W CB 0.297 29.777 29.460 0.033 0.000 1.103 87 W HN 0.550 nan 8.180 nan 0.000 0.652 88 L N -1.751 119.632 121.223 0.266 0.000 2.794 88 L HA 0.660 5.000 4.340 0.000 0.000 0.261 88 L C -1.422 175.517 176.870 0.115 0.000 0.989 88 L CA -1.592 53.350 54.840 0.171 0.000 0.900 88 L CB 0.434 42.555 42.059 0.103 0.000 1.473 88 L HN -0.299 nan 8.230 nan 0.000 0.414 89 L N 0.898 122.181 121.223 0.101 0.000 2.424 89 L HA 0.757 5.097 4.340 0.000 0.000 0.258 89 L C -1.641 175.234 176.870 0.009 0.000 0.995 89 L CA -0.608 54.259 54.840 0.046 0.000 0.821 89 L CB 2.250 44.348 42.059 0.065 0.000 1.383 89 L HN 0.742 nan 8.230 nan 0.000 0.410 90 L N 3.173 124.409 121.223 0.022 0.000 2.260 90 L HA 0.486 4.826 4.340 0.000 0.000 0.289 90 L C -0.219 176.737 176.870 0.144 0.000 1.057 90 L CA 0.368 55.246 54.840 0.064 0.000 0.811 90 L CB 0.904 43.042 42.059 0.132 0.000 1.184 90 L HN 0.692 nan 8.230 nan 0.000 0.429 91 Q N 2.825 122.586 119.800 -0.066 0.000 2.214 91 Q HA 0.888 5.228 4.340 0.000 0.000 0.251 91 Q C -0.966 174.961 176.000 -0.122 0.000 0.936 91 Q CA -0.470 55.227 55.803 -0.178 0.000 0.894 91 Q CB 2.039 30.253 28.738 -0.874 0.000 1.252 91 Q HN 0.763 nan 8.270 nan 0.000 0.448 92 A N 2.279 125.055 122.820 -0.074 0.000 2.583 92 A HA 0.458 4.778 4.320 0.000 0.000 0.292 92 A C -2.660 174.835 177.584 -0.148 0.000 1.045 92 A CA -1.023 50.860 52.037 -0.257 0.000 0.672 92 A CB 0.625 19.054 19.000 -0.952 0.000 1.283 92 A HN 0.558 nan 8.150 nan 0.000 0.419 93 P HA 0.125 nan 4.420 nan 0.000 0.215 93 P C 0.268 177.398 177.300 -0.283 0.000 1.157 93 P CA 0.902 63.954 63.100 -0.080 0.000 0.869 93 P CB 0.213 31.909 31.700 -0.007 0.000 0.781 94 R N -2.597 117.802 120.500 -0.169 0.000 2.943 94 R HA 0.392 4.733 4.340 0.000 0.000 0.246 94 R C -0.148 175.969 176.300 -0.306 0.000 1.201 94 R CA -0.510 55.507 56.100 -0.138 0.000 1.056 94 R CB 0.530 30.905 30.300 0.124 0.000 1.243 94 R HN 0.055 nan 8.270 nan 0.000 0.498 95 W N -0.892 120.528 121.300 0.199 0.000 2.592 95 W HA 0.243 4.903 4.660 0.000 0.000 0.306 95 W C -0.305 176.302 176.519 0.147 0.000 0.991 95 W CA -0.190 57.211 57.345 0.093 0.000 1.430 95 W CB 1.061 30.567 29.460 0.076 0.000 1.017 95 W HN 0.058 nan 8.180 nan 0.000 0.557 96 V N 2.155 122.317 119.914 0.413 0.000 2.288 96 V HA 0.282 4.402 4.120 0.000 0.000 0.266 96 V C -0.827 175.510 176.094 0.404 0.000 1.048 96 V CA -0.355 62.139 62.300 0.324 0.000 0.842 96 V CB -0.471 31.472 31.823 0.200 0.000 1.064 96 V HN -0.215 nan 8.190 nan 0.000 0.472 97 F N 3.170 123.149 119.950 0.048 0.000 2.421 97 F HA 0.497 5.024 4.527 0.000 0.000 0.337 97 F C 0.575 176.393 175.800 0.030 0.000 1.105 97 F CA -1.312 56.703 58.000 0.025 0.000 1.049 97 F CB 1.677 40.685 39.000 0.014 0.000 1.139 97 F HN 0.366 nan 8.300 nan 0.000 0.479 98 K N 2.419 122.861 120.400 0.070 0.000 2.319 98 K HA 0.070 4.391 4.320 0.000 0.000 0.265 98 K C -0.219 176.432 176.600 0.085 0.000 1.000 98 K CA -0.346 55.971 56.287 0.050 0.000 0.943 98 K CB 0.429 32.921 32.500 -0.013 0.000 0.950 98 K HN 0.642 nan 8.250 nan 0.000 0.485 99 E N 3.130 123.373 120.200 0.071 0.000 2.603 99 E HA -0.117 4.233 4.350 0.000 0.000 0.242 99 E C -1.069 175.572 176.600 0.068 0.000 1.083 99 E CA 0.793 57.237 56.400 0.074 0.000 0.950 99 E CB -0.194 29.540 29.700 0.056 0.000 0.952 99 E HN 0.480 nan 8.360 nan 0.000 0.498 100 E N 2.084 122.339 120.200 0.092 0.000 5.193 100 E HA -0.103 4.247 4.350 0.000 0.000 0.181 100 E C -1.162 175.484 176.600 0.077 0.000 1.240 100 E CA 0.207 56.658 56.400 0.085 0.000 1.194 100 E CB -0.557 29.177 29.700 0.057 0.000 1.015 100 E HN 0.421 nan 8.360 nan 0.000 0.369 101 D N 0.748 121.229 120.400 0.135 0.000 2.610 101 D HA 0.309 4.949 4.640 0.000 0.000 0.271 101 D C -2.529 173.911 176.300 0.234 0.000 1.174 101 D CA -1.603 52.457 54.000 0.099 0.000 0.949 101 D CB 1.838 42.581 40.800 -0.095 0.000 1.430 101 D HN -0.041 nan 8.370 nan 0.000 0.467 102 P HA 0.253 nan 4.420 nan 0.000 0.231 102 P C 0.177 177.772 177.300 0.492 0.000 1.811 102 P CA -0.040 63.235 63.100 0.291 0.000 1.051 102 P CB -0.409 31.393 31.700 0.170 0.000 1.951 103 I N 2.053 122.876 120.570 0.421 0.000 2.741 103 I HA -0.087 4.083 4.170 0.000 0.000 0.288 103 I C 1.006 177.108 176.117 -0.026 0.000 1.192 103 I CA 0.686 62.013 61.300 0.046 0.000 1.426 103 I CB -0.257 37.629 38.000 -0.189 0.000 1.367 103 I HN 0.380 nan 8.210 nan 0.000 0.563 104 H N 7.364 126.312 119.070 -0.203 0.000 2.854 104 H HA 0.411 4.967 4.556 0.000 0.000 0.275 104 H C -1.035 174.198 175.328 -0.157 0.000 1.198 104 H CA -0.824 55.032 56.048 -0.320 0.000 1.489 104 H CB 0.664 30.361 29.762 -0.108 0.000 1.519 104 H HN 0.460 nan 8.280 nan 0.000 0.503 105 L N 4.763 125.991 121.223 0.009 0.000 2.265 105 L HA 0.387 4.727 4.340 0.000 0.000 0.288 105 L C 0.226 177.211 176.870 0.191 0.000 1.058 105 L CA -0.212 54.661 54.840 0.056 0.000 0.809 105 L CB 1.269 43.358 42.059 0.050 0.000 1.179 105 L HN 0.490 nan 8.230 nan 0.000 0.429 106 R N 2.771 123.260 120.500 -0.019 0.000 2.387 106 R HA 0.343 4.683 4.340 0.000 0.000 0.314 106 R C -1.144 175.118 176.300 -0.063 0.000 0.958 106 R CA -0.480 55.561 56.100 -0.098 0.000 0.846 106 R CB 1.683 31.612 30.300 -0.619 0.000 1.147 106 R HN 0.675 nan 8.270 nan 0.000 0.447 107 c N 6.181 124.782 118.600 0.001 0.000 2.200 107 c HA 0.363 4.933 4.570 0.000 0.000 0.328 107 c C -0.158 173.895 174.090 -0.062 0.000 1.148 107 c CA -0.416 55.825 56.329 -0.147 0.000 1.624 107 c CB -0.617 41.691 42.510 -0.338 0.000 2.167 107 c HN 0.783 nan 8.230 nan 0.000 0.484 108 H N 3.791 122.768 119.070 -0.155 0.000 2.502 108 H HA 0.589 5.146 4.556 0.000 0.000 0.338 108 H C -0.321 174.989 175.328 -0.029 0.000 1.155 108 H CA 0.168 56.137 56.048 -0.131 0.000 1.237 108 H CB 2.095 31.718 29.762 -0.230 0.000 1.534 108 H HN 0.725 nan 8.280 nan 0.000 0.523 109 S N 4.953 120.304 115.700 -0.581 0.000 2.482 109 S HA 0.146 4.616 4.470 0.000 0.000 0.303 109 S C -0.187 174.352 174.600 -0.102 0.000 1.091 109 S CA -1.038 57.053 58.200 -0.182 0.000 1.057 109 S CB 1.098 64.257 63.200 -0.069 0.000 1.031 109 S HN 0.759 nan 8.310 nan 0.000 0.485 110 W N 4.066 125.367 121.300 0.001 0.000 2.579 110 W HA -0.053 4.607 4.660 0.000 0.000 0.335 110 W C 0.439 176.945 176.519 -0.022 0.000 1.143 110 W CA 0.515 57.855 57.345 -0.007 0.000 1.323 110 W CB 0.122 29.524 29.460 -0.096 0.000 1.161 110 W HN 1.040 nan 8.180 nan 0.000 0.567 111 K N 4.401 124.446 120.400 -0.591 0.000 3.010 111 K HA -0.381 3.940 4.320 0.000 0.000 0.255 111 K C 0.289 176.663 176.600 -0.376 0.000 0.929 111 K CA 1.706 57.534 56.287 -0.766 0.000 0.687 111 K CB -1.937 29.760 32.500 -1.339 0.000 1.304 111 K HN 0.731 nan 8.250 nan 0.000 0.479 112 N N -0.658 117.888 118.700 -0.257 0.000 2.708 112 N HA -0.204 4.536 4.740 0.000 0.000 0.251 112 N C -0.674 174.746 175.510 -0.149 0.000 1.017 112 N CA 1.368 54.277 53.050 -0.234 0.000 0.742 112 N CB -0.417 37.984 38.487 -0.143 0.000 0.943 112 N HN 0.559 nan 8.380 nan 0.000 0.539 113 T N -0.094 114.408 114.554 -0.085 0.000 2.734 113 T HA 0.367 4.717 4.350 0.000 0.000 0.314 113 T C 0.855 175.535 174.700 -0.033 0.000 1.057 113 T CA 0.223 62.319 62.100 -0.006 0.000 1.047 113 T CB 0.592 69.567 68.868 0.179 0.000 0.991 113 T HN 0.389 nan 8.240 nan 0.000 0.540 114 A N 1.083 123.875 122.820 -0.046 0.000 2.354 114 A HA 0.574 4.894 4.320 0.000 0.000 0.269 114 A C -0.660 176.866 177.584 -0.097 0.000 1.109 114 A CA -0.388 51.603 52.037 -0.077 0.000 0.800 114 A CB 0.033 18.973 19.000 -0.101 0.000 1.045 114 A HN 0.548 nan 8.150 nan 0.000 0.489 115 L N 2.290 123.475 121.223 -0.064 0.000 2.333 115 L HA 0.431 4.771 4.340 0.000 0.000 0.280 115 L C 0.064 176.958 176.870 0.041 0.000 1.004 115 L CA -0.014 54.800 54.840 -0.044 0.000 0.820 115 L CB 1.219 43.254 42.059 -0.039 0.000 1.247 115 L HN 0.916 nan 8.230 nan 0.000 0.416 116 H N 2.221 121.279 119.070 -0.020 0.000 2.497 116 H HA 0.286 4.842 4.556 0.000 0.000 0.331 116 H C -0.089 175.198 175.328 -0.069 0.000 1.457 116 H CA -1.107 54.930 56.048 -0.019 0.000 1.459 116 H CB 0.782 30.538 29.762 -0.010 0.000 1.728 116 H HN 0.406 nan 8.280 nan 0.000 0.691 117 K N 1.130 121.537 120.400 0.011 0.000 4.678 117 K HA -0.140 4.181 4.320 0.000 0.000 0.256 117 K C -0.918 175.611 176.600 -0.119 0.000 0.721 117 K CA -0.170 56.035 56.287 -0.136 0.000 0.722 117 K CB -1.028 31.529 32.500 0.095 0.000 2.169 117 K HN 0.162 nan 8.250 nan 0.000 0.381 118 V N 1.521 121.323 119.914 -0.186 0.000 2.785 118 V HA 0.223 4.343 4.120 0.000 0.000 0.300 118 V C 0.696 176.794 176.094 0.007 0.000 1.062 118 V CA -0.398 61.859 62.300 -0.072 0.000 1.029 118 V CB 1.847 33.652 31.823 -0.029 0.000 1.024 118 V HN 0.501 nan 8.190 nan 0.000 0.477 119 T N 2.509 117.078 114.554 0.025 0.000 2.912 119 T HA 0.570 4.920 4.350 0.000 0.000 0.299 119 T C -1.471 173.250 174.700 0.035 0.000 1.052 119 T CA -0.303 61.882 62.100 0.141 0.000 0.996 119 T CB 1.186 70.092 68.868 0.063 0.000 1.070 119 T HN 0.390 nan 8.240 nan 0.000 0.465 120 Y N 2.480 122.869 120.300 0.147 0.000 2.331 120 Y HA 0.675 5.225 4.550 0.000 0.000 0.338 120 Y C -0.298 175.646 175.900 0.072 0.000 0.992 120 Y CA -1.096 57.107 58.100 0.171 0.000 1.121 120 Y CB 0.791 39.567 38.460 0.526 0.000 1.184 120 Y HN 0.364 nan 8.280 nan 0.000 0.469 121 L N 1.775 122.949 121.223 -0.082 0.000 2.171 121 L HA 0.694 5.034 4.340 0.000 0.000 0.253 121 L C -0.679 176.025 176.870 -0.276 0.000 1.054 121 L CA -1.322 53.395 54.840 -0.204 0.000 0.927 121 L CB 1.337 43.070 42.059 -0.544 0.000 1.513 121 L HN 0.565 nan 8.230 nan 0.000 0.471 122 Q N 0.591 120.221 119.800 -0.282 0.000 2.599 122 Q HA 0.203 4.543 4.340 0.000 0.000 0.248 122 Q C -1.193 174.682 176.000 -0.209 0.000 0.964 122 Q CA -0.299 55.193 55.803 -0.517 0.000 1.011 122 Q CB 1.211 28.987 28.738 -1.603 0.000 1.592 122 Q HN 0.745 nan 8.270 nan 0.000 0.443 123 N N 1.853 120.476 118.700 -0.128 0.000 2.857 123 N HA -0.273 4.467 4.740 0.000 0.000 0.242 123 N C 0.794 176.304 175.510 0.000 0.000 0.983 123 N CA 2.459 55.474 53.050 -0.059 0.000 0.934 123 N CB -1.227 37.223 38.487 -0.063 0.000 1.115 123 N HN 1.374 nan 8.380 nan 0.000 0.593 124 G N -0.578 108.268 108.800 0.076 0.000 2.231 124 G HA2 -0.254 3.707 3.960 0.000 0.000 0.206 124 G HA3 -0.254 3.707 3.960 0.000 0.000 0.206 124 G C -0.139 174.811 174.900 0.084 0.000 0.996 124 G CA 0.243 45.430 45.100 0.146 0.000 0.645 124 G HN 0.360 nan 8.290 nan 0.000 0.498 125 K N 1.796 122.205 120.400 0.016 0.000 2.285 125 K HA 0.243 4.563 4.320 0.000 0.000 0.286 125 K C -0.534 176.058 176.600 -0.013 0.000 1.072 125 K CA -0.560 55.727 56.287 0.000 0.000 0.913 125 K CB 0.507 33.005 32.500 -0.004 0.000 1.067 125 K HN 0.131 nan 8.250 nan 0.000 0.479 126 D N 4.578 124.975 120.400 -0.005 0.000 2.422 126 D HA -0.089 4.552 4.640 0.000 0.000 0.283 126 D C 1.037 177.375 176.300 0.064 0.000 1.428 126 D CA 0.455 54.459 54.000 0.007 0.000 1.117 126 D CB 0.508 41.316 40.800 0.013 0.000 1.120 126 D HN 0.282 nan 8.370 nan 0.000 0.543 127 R N 1.688 122.261 120.500 0.122 0.000 2.104 127 R HA 0.021 4.361 4.340 0.000 0.000 0.219 127 R C 0.959 177.398 176.300 0.231 0.000 1.150 127 R CA 0.894 57.126 56.100 0.219 0.000 0.900 127 R CB -0.203 30.326 30.300 0.382 0.000 0.804 127 R HN 0.179 nan 8.270 nan 0.000 0.448 128 K N 0.488 121.106 120.400 0.363 0.000 2.259 128 K HA 0.200 4.520 4.320 0.000 0.000 0.252 128 K C -1.376 175.379 176.600 0.258 0.000 0.936 128 K CA -0.866 55.508 56.287 0.145 0.000 0.810 128 K CB 1.373 33.713 32.500 -0.266 0.000 1.143 128 K HN 0.051 nan 8.250 nan 0.000 0.427 129 Y N 3.461 123.728 120.300 -0.055 0.000 2.409 129 Y HA 0.574 5.124 4.550 0.000 0.000 0.343 129 Y C -1.644 174.178 175.900 -0.130 0.000 0.973 129 Y CA -1.128 56.977 58.100 0.008 0.000 1.064 129 Y CB 0.818 39.225 38.460 -0.088 0.000 1.207 129 Y HN 0.422 nan 8.280 nan 0.000 0.452 130 F N 4.153 123.594 119.950 -0.849 0.000 2.561 130 F HA 0.415 4.942 4.527 0.000 0.000 0.321 130 F C 1.056 176.117 175.800 -1.232 0.000 1.065 130 F CA -0.760 56.792 58.000 -0.746 0.000 0.934 130 F CB 1.457 40.293 39.000 -0.273 0.000 1.215 130 F HN 0.620 nan 8.300 nan 0.000 0.471 131 H N 0.078 118.941 119.070 -0.345 0.000 2.266 131 H HA 0.036 4.592 4.556 0.000 0.000 0.309 131 H C -0.107 175.043 175.328 -0.297 0.000 1.054 131 H CA 1.350 57.195 56.048 -0.339 0.000 1.328 131 H CB -0.256 29.351 29.762 -0.257 0.000 1.407 131 H HN 0.522 nan 8.280 nan 0.000 0.508 132 H N 0.776 119.957 119.070 0.185 0.000 2.511 132 H HA 0.055 4.611 4.556 0.000 0.000 0.346 132 H C 0.819 176.175 175.328 0.046 0.000 1.128 132 H CA -0.679 55.444 56.048 0.125 0.000 1.342 132 H CB 0.678 30.512 29.762 0.120 0.000 1.470 132 H HN 0.238 nan 8.280 nan 0.000 0.546 133 N N 1.225 119.984 118.700 0.099 0.000 2.345 133 N HA -0.069 4.672 4.740 0.000 0.000 0.243 133 N C -0.929 174.497 175.510 -0.139 0.000 1.246 133 N CA 0.694 53.721 53.050 -0.038 0.000 0.863 133 N CB 0.447 38.917 38.487 -0.028 0.000 1.096 133 N HN 0.592 nan 8.380 nan 0.000 0.446 134 S N 0.985 116.446 115.700 -0.397 0.000 2.565 134 S HA 0.250 4.720 4.470 0.000 0.000 0.269 134 S C -1.426 172.901 174.600 -0.456 0.000 1.153 134 S CA -0.847 57.023 58.200 -0.549 0.000 0.835 134 S CB 1.399 63.969 63.200 -1.050 0.000 1.122 134 S HN 0.539 nan 8.310 nan 0.000 0.462 135 D N 0.754 121.063 120.400 -0.152 0.000 2.377 135 D HA 0.498 5.138 4.640 0.000 0.000 0.245 135 D C -0.979 175.280 176.300 -0.068 0.000 1.196 135 D CA 0.234 54.277 54.000 0.071 0.000 0.962 135 D CB 0.318 41.327 40.800 0.348 0.000 1.127 135 D HN 0.248 nan 8.370 nan 0.000 0.471 136 F N 1.163 120.980 119.950 -0.222 0.000 2.500 136 F HA 0.315 4.842 4.527 0.000 0.000 0.349 136 F C -0.868 174.870 175.800 -0.104 0.000 1.127 136 F CA -0.672 57.152 58.000 -0.293 0.000 0.998 136 F CB 0.285 38.739 39.000 -0.909 0.000 1.237 136 F HN 0.277 nan 8.300 nan 0.000 0.439 137 H N 4.844 124.193 119.070 0.466 0.000 2.544 137 H HA 0.738 5.294 4.556 0.000 0.000 0.342 137 H C -0.604 174.945 175.328 0.369 0.000 1.185 137 H CA -0.463 55.770 56.048 0.307 0.000 1.264 137 H CB 2.046 31.863 29.762 0.091 0.000 1.607 137 H HN 0.566 nan 8.280 nan 0.000 0.550 138 I N 2.684 123.476 120.570 0.369 0.000 2.586 138 I HA 0.097 4.267 4.170 0.000 0.000 0.281 138 I C -2.015 174.230 176.117 0.212 0.000 1.145 138 I CA -1.728 59.733 61.300 0.269 0.000 1.073 138 I CB 2.176 40.302 38.000 0.210 0.000 1.238 138 I HN 0.475 nan 8.210 nan 0.000 0.461 139 P HA -0.196 nan 4.420 nan 0.000 0.209 139 P C -0.339 177.042 177.300 0.134 0.000 1.080 139 P CA 1.677 64.852 63.100 0.126 0.000 0.971 139 P CB 0.184 31.933 31.700 0.082 0.000 0.768 140 K N -0.812 119.659 120.400 0.118 0.000 2.413 140 K HA 0.582 4.902 4.320 0.000 0.000 0.257 140 K C -0.312 176.365 176.600 0.129 0.000 0.946 140 K CA -0.784 55.574 56.287 0.118 0.000 0.823 140 K CB 1.976 34.525 32.500 0.081 0.000 1.109 140 K HN 0.045 nan 8.250 nan 0.000 0.427 141 A N 1.859 124.777 122.820 0.163 0.000 2.433 141 A HA 0.239 4.559 4.320 0.000 0.000 0.250 141 A C 0.356 178.009 177.584 0.114 0.000 1.113 141 A CA 0.254 52.374 52.037 0.138 0.000 0.794 141 A CB 0.129 19.233 19.000 0.173 0.000 1.067 141 A HN 0.757 nan 8.150 nan 0.000 0.510 142 T N -2.555 112.060 114.554 0.102 0.000 2.896 142 T HA 0.459 4.809 4.350 0.000 0.000 0.297 142 T C 0.462 175.217 174.700 0.091 0.000 1.108 142 T CA -0.429 61.725 62.100 0.090 0.000 1.004 142 T CB 0.927 69.846 68.868 0.085 0.000 1.159 142 T HN 0.601 nan 8.240 nan 0.000 0.499 143 L N 1.492 122.764 121.223 0.081 0.000 2.056 143 L HA 0.210 4.550 4.340 0.000 0.000 0.207 143 L C 2.552 179.471 176.870 0.081 0.000 1.078 143 L CA 1.947 56.835 54.840 0.080 0.000 0.749 143 L CB -1.014 41.085 42.059 0.066 0.000 0.901 143 L HN 0.911 nan 8.230 nan 0.000 0.433 144 K N -0.072 120.374 120.400 0.076 0.000 2.089 144 K HA -0.249 4.071 4.320 0.000 0.000 0.210 144 K C 1.854 178.512 176.600 0.097 0.000 1.048 144 K CA 1.957 58.290 56.287 0.076 0.000 0.926 144 K CB -0.533 32.010 32.500 0.071 0.000 0.714 144 K HN 0.376 nan 8.250 nan 0.000 0.448 145 D N 0.308 120.777 120.400 0.114 0.000 2.182 145 D HA -0.120 4.520 4.640 0.000 0.000 0.201 145 D C 0.244 176.663 176.300 0.198 0.000 0.986 145 D CA 0.646 54.740 54.000 0.157 0.000 0.847 145 D CB -0.355 40.523 40.800 0.130 0.000 0.942 145 D HN 0.245 nan 8.370 nan 0.000 0.467 146 S N -0.751 115.040 115.700 0.151 0.000 2.643 146 S HA 0.243 4.713 4.470 0.000 0.000 0.310 146 S C 0.385 175.109 174.600 0.206 0.000 1.253 146 S CA 0.737 59.036 58.200 0.165 0.000 1.047 146 S CB 0.316 63.586 63.200 0.117 0.000 0.767 146 S HN 0.425 nan 8.310 nan 0.000 0.498 147 G N 2.526 111.489 108.800 0.273 0.000 2.335 147 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 147 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 147 G C -1.566 173.474 174.900 0.234 0.000 1.261 147 G CA -0.512 44.709 45.100 0.201 0.000 0.871 147 G HN 0.772 nan 8.290 nan 0.000 0.491 148 S N 0.429 116.155 115.700 0.044 0.000 2.601 148 S HA 0.628 5.099 4.470 0.000 0.000 0.312 148 S C -1.103 173.486 174.600 -0.019 0.000 1.107 148 S CA -0.344 57.888 58.200 0.052 0.000 1.129 148 S CB 0.324 63.508 63.200 -0.026 0.000 0.982 148 S HN 0.398 nan 8.310 nan 0.000 0.469 149 Y N 2.502 122.853 120.300 0.086 0.000 2.374 149 Y HA 0.765 5.316 4.550 0.000 0.000 0.322 149 Y C 0.145 176.224 175.900 0.300 0.000 1.275 149 Y CA -1.108 57.097 58.100 0.174 0.000 1.307 149 Y CB 0.653 39.163 38.460 0.084 0.000 1.282 149 Y HN 0.674 nan 8.280 nan 0.000 0.509 150 F N -1.580 118.418 119.950 0.080 0.000 2.878 150 F HA 0.584 5.111 4.527 0.000 0.000 0.322 150 F C -1.558 174.207 175.800 -0.059 0.000 1.154 150 F CA -2.031 55.959 58.000 -0.017 0.000 0.896 150 F CB 0.130 39.098 39.000 -0.053 0.000 1.313 150 F HN 0.713 nan 8.300 nan 0.000 0.451 151 c N 0.687 119.181 118.600 -0.177 0.000 3.213 151 c HA 1.067 5.638 4.570 0.000 0.000 0.319 151 c C -0.879 173.078 174.090 -0.221 0.000 1.386 151 c CA -0.603 55.478 56.329 -0.412 0.000 1.494 151 c CB 2.089 44.245 42.510 -0.590 0.000 1.905 151 c HN 1.421 nan 8.230 nan 0.000 0.456 152 R N 0.784 121.160 120.500 -0.206 0.000 2.690 152 R HA 0.846 5.186 4.340 0.000 0.000 0.269 152 R C -0.433 175.820 176.300 -0.078 0.000 1.037 152 R CA -0.055 55.995 56.100 -0.084 0.000 0.877 152 R CB 1.078 31.353 30.300 -0.041 0.000 1.255 152 R HN 1.814 nan 8.270 nan 0.000 0.467 153 G N 0.382 109.151 108.800 -0.052 0.000 2.588 153 G HA2 0.489 4.449 3.960 0.000 0.000 0.281 153 G HA3 0.489 4.449 3.960 0.000 0.000 0.281 153 G C -2.066 172.816 174.900 -0.029 0.000 1.223 153 G CA -0.703 44.378 45.100 -0.032 0.000 0.871 153 G HN 0.221 nan 8.290 nan 0.000 0.492 154 L N 0.987 122.216 121.223 0.011 0.000 2.376 154 L HA 0.582 4.923 4.340 0.000 0.000 0.275 154 L C -0.156 176.651 176.870 -0.104 0.000 0.987 154 L CA -1.014 53.829 54.840 0.006 0.000 0.828 154 L CB 1.413 43.587 42.059 0.193 0.000 1.249 154 L HN 0.299 nan 8.230 nan 0.000 0.409 155 V N 3.571 123.359 119.914 -0.210 0.000 2.217 155 V HA 0.658 4.779 4.120 0.000 0.000 0.264 155 V C 1.039 177.015 176.094 -0.196 0.000 1.107 155 V CA 0.251 62.391 62.300 -0.266 0.000 0.913 155 V CB 0.004 31.530 31.823 -0.495 0.000 1.153 155 V HN 1.061 nan 8.190 nan 0.000 0.469 156 G N 4.509 113.208 108.800 -0.167 0.000 2.556 156 G HA2 -0.346 3.614 3.960 0.000 0.000 0.283 156 G HA3 -0.346 3.614 3.960 0.000 0.000 0.283 156 G C 1.272 176.179 174.900 0.011 0.000 1.177 156 G CA 0.877 45.936 45.100 -0.069 0.000 0.978 156 G HN 1.155 nan 8.290 nan 0.000 0.554 157 S N 0.428 116.127 115.700 -0.002 0.000 2.387 157 S HA 0.087 4.557 4.470 0.000 0.000 0.226 157 S C 1.296 175.874 174.600 -0.037 0.000 1.026 157 S CA 1.886 60.089 58.200 0.005 0.000 0.972 157 S CB -0.094 63.109 63.200 0.004 0.000 0.814 157 S HN 0.817 nan 8.310 nan 0.000 0.477 158 K N 2.786 123.128 120.400 -0.097 0.000 2.527 158 K HA 0.101 4.421 4.320 0.000 0.000 0.278 158 K C -0.197 176.287 176.600 -0.193 0.000 0.981 158 K CA 0.197 56.381 56.287 -0.173 0.000 1.009 158 K CB 0.164 32.476 32.500 -0.314 0.000 0.895 158 K HN 0.393 nan 8.250 nan 0.000 0.493 159 N N 2.434 121.035 118.700 -0.164 0.000 2.361 159 N HA 0.507 5.247 4.740 0.000 0.000 0.302 159 N C -1.618 173.791 175.510 -0.169 0.000 1.074 159 N CA -0.661 52.312 53.050 -0.127 0.000 0.850 159 N CB 1.299 39.752 38.487 -0.057 0.000 1.228 159 N HN 0.260 nan 8.380 nan 0.000 0.491 160 V N -0.461 119.366 119.914 -0.144 0.000 3.188 160 V HA 0.894 5.015 4.120 0.000 0.000 0.305 160 V C -0.654 175.437 176.094 -0.006 0.000 1.232 160 V CA -0.945 61.291 62.300 -0.107 0.000 1.043 160 V CB 1.204 32.890 31.823 -0.229 0.000 1.068 160 V HN 0.846 nan 8.190 nan 0.000 0.439 161 S N 0.215 115.952 115.700 0.063 0.000 2.579 161 S HA 0.830 5.300 4.470 0.000 0.000 0.272 161 S C -0.373 174.312 174.600 0.140 0.000 1.141 161 S CA -0.105 58.174 58.200 0.131 0.000 0.843 161 S CB 1.486 64.831 63.200 0.241 0.000 1.122 161 S HN 2.208 nan 8.310 nan 0.000 0.468 162 S N 0.529 116.335 115.700 0.176 0.000 2.632 162 S HA 0.466 4.936 4.470 0.000 0.000 0.271 162 S C -0.273 174.349 174.600 0.037 0.000 1.260 162 S CA -0.800 57.462 58.200 0.103 0.000 1.010 162 S CB 0.222 63.475 63.200 0.088 0.000 0.965 162 S HN 0.755 nan 8.310 nan 0.000 0.534 163 E N 1.900 122.063 120.200 -0.061 0.000 2.360 163 E HA 0.144 4.495 4.350 0.000 0.000 0.269 163 E C 0.511 177.010 176.600 -0.168 0.000 1.022 163 E CA -0.066 56.243 56.400 -0.152 0.000 0.887 163 E CB 0.580 30.164 29.700 -0.193 0.000 0.990 163 E HN 0.823 nan 8.360 nan 0.000 0.426 164 T N -0.836 113.571 114.554 -0.244 0.000 2.791 164 T HA 0.210 4.560 4.350 0.000 0.000 0.323 164 T C 0.262 174.847 174.700 -0.192 0.000 1.082 164 T CA -0.694 61.276 62.100 -0.218 0.000 1.084 164 T CB 0.598 69.301 68.868 -0.275 0.000 0.992 164 T HN 0.172 nan 8.240 nan 0.000 0.547 165 V N 1.580 121.407 119.914 -0.145 0.000 3.012 165 V HA 0.409 4.530 4.120 0.000 0.000 0.307 165 V C -1.024 174.964 176.094 -0.177 0.000 1.166 165 V CA -1.336 60.781 62.300 -0.304 0.000 0.974 165 V CB 2.488 33.977 31.823 -0.557 0.000 1.040 165 V HN 0.969 nan 8.190 nan 0.000 0.428 166 N N 3.576 122.120 118.700 -0.260 0.000 2.437 166 N HA 0.564 5.305 4.740 0.000 0.000 0.259 166 N C -0.796 174.729 175.510 0.025 0.000 0.983 166 N CA -0.224 52.784 53.050 -0.069 0.000 0.937 166 N CB 1.780 40.228 38.487 -0.065 0.000 1.122 166 N HN 0.572 nan 8.380 nan 0.000 0.499 167 I N 1.160 121.822 120.570 0.153 0.000 2.385 167 I HA 0.254 4.425 4.170 0.000 0.000 0.294 167 I C 0.496 176.702 176.117 0.148 0.000 0.988 167 I CA -0.672 60.729 61.300 0.168 0.000 1.265 167 I CB 1.273 39.260 38.000 -0.022 0.000 1.388 167 I HN 0.342 nan 8.210 nan 0.000 0.480 168 T N 4.171 118.826 114.554 0.168 0.000 2.833 168 T HA 0.528 4.878 4.350 0.000 0.000 0.297 168 T C -0.338 174.456 174.700 0.157 0.000 1.015 168 T CA -0.707 61.481 62.100 0.148 0.000 0.963 168 T CB 0.892 69.844 68.868 0.141 0.000 0.955 168 T HN 0.250 nan 8.240 nan 0.000 0.449 169 I N 5.141 125.790 120.570 0.132 0.000 2.322 169 I HA 0.221 4.392 4.170 0.000 0.000 0.292 169 I C 1.334 177.516 176.117 0.109 0.000 1.060 169 I CA -0.368 61.011 61.300 0.133 0.000 1.309 169 I CB 0.059 38.127 38.000 0.112 0.000 1.415 169 I HN 0.843 nan 8.210 nan 0.000 0.492 170 T N 3.108 117.727 114.554 0.108 0.000 2.849 170 T HA 0.291 4.641 4.350 0.000 0.000 0.276 170 T C 0.533 175.272 174.700 0.065 0.000 0.971 170 T CA -0.694 61.454 62.100 0.079 0.000 0.949 170 T CB 1.432 70.343 68.868 0.071 0.000 1.093 170 T HN 0.549 nan 8.240 nan 0.000 0.545 171 Q N 0.328 120.159 119.800 0.050 0.000 2.211 171 Q HA 0.452 4.793 4.340 0.000 0.000 0.231 171 Q C 0.560 176.579 176.000 0.033 0.000 0.865 171 Q CA -0.405 55.423 55.803 0.041 0.000 0.997 171 Q CB 0.401 29.160 28.738 0.036 0.000 1.101 171 Q HN 1.004 nan 8.270 nan 0.000 0.468 172 G N 0.000 108.819 108.800 0.032 0.000 5.446 172 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 172 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 172 G CA 0.000 45.112 45.100 0.019 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925