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 1pkq_1_E DATA FIRST_RESID 1 DATA SEQUENCE GQFRVIGPGH PIRALVGDEA ELPcRISPGK NATGMEVGWY RSPFSRVVHL DATA SEQUENCE YRNGKDQDAE QAPEYRGRTE LLKESIGEGK VALRIQNVRF SDEGGYTcFF DATA SEQUENCE RDHSYQEEAA VELKVEDPF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.684 174.900 -0.360 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.149 0.000 0.502 2 Q N 0.975 120.400 119.800 -0.625 0.000 2.242 2 Q HA 0.409 4.749 4.340 -0.000 0.000 0.284 2 Q C -0.255 175.503 176.000 -0.402 0.000 1.130 2 Q CA -0.163 54.981 55.803 -1.098 0.000 0.940 2 Q CB -0.339 28.015 28.738 -0.639 0.000 1.146 2 Q HN 0.494 nan 8.270 nan 0.000 0.388 3 F N -0.045 119.858 119.950 -0.078 0.000 2.541 3 F HA 0.687 5.214 4.527 -0.000 0.000 0.331 3 F C -0.387 175.519 175.800 0.177 0.000 1.057 3 F CA -2.029 56.013 58.000 0.070 0.000 0.975 3 F CB 1.171 40.182 39.000 0.019 0.000 1.246 3 F HN 0.510 nan 8.300 nan 0.000 0.484 4 R N 1.425 122.159 120.500 0.390 0.000 2.474 4 R HA 0.720 5.060 4.340 -0.000 0.000 0.295 4 R C -1.839 174.605 176.300 0.240 0.000 0.980 4 R CA -0.676 55.578 56.100 0.256 0.000 0.934 4 R CB 1.605 31.983 30.300 0.130 0.000 1.101 4 R HN 0.750 nan 8.270 nan 0.000 0.469 5 V N 6.355 126.380 119.914 0.184 0.000 2.439 5 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 5 V C 0.077 176.183 176.094 0.021 0.000 1.039 5 V CA -0.427 61.909 62.300 0.060 0.000 0.913 5 V CB 1.401 33.297 31.823 0.121 0.000 0.983 5 V HN 0.660 nan 8.190 nan 0.000 0.460 6 I N 3.791 124.342 120.570 -0.032 0.000 2.509 6 I HA 0.751 4.921 4.170 -0.000 0.000 0.293 6 I C 0.610 176.729 176.117 0.004 0.000 1.020 6 I CA -0.297 60.998 61.300 -0.008 0.000 1.088 6 I CB 2.058 40.048 38.000 -0.017 0.000 1.267 6 I HN 0.707 nan 8.210 nan 0.000 0.430 7 G N 4.015 112.824 108.800 0.015 0.000 3.108 7 G HA2 0.542 4.502 3.960 -0.000 0.000 0.268 7 G HA3 0.542 4.502 3.960 -0.000 0.000 0.268 7 G C -2.192 172.692 174.900 -0.026 0.000 1.361 7 G CA -1.140 43.976 45.100 0.027 0.000 1.047 7 G HN 0.367 nan 8.290 nan 0.000 0.540 8 P HA -0.118 nan 4.420 nan 0.000 0.219 8 P C 1.468 178.568 177.300 -0.333 0.000 1.159 8 P CA 3.251 66.189 63.100 -0.270 0.000 0.944 8 P CB 0.080 31.579 31.700 -0.334 0.000 0.792 9 G N -2.762 105.910 108.800 -0.213 0.000 2.195 9 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.224 9 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.224 9 G C -0.030 174.859 174.900 -0.019 0.000 0.990 9 G CA 0.201 45.255 45.100 -0.078 0.000 0.639 9 G HN 0.836 nan 8.290 nan 0.000 0.514 10 H N -1.861 117.232 119.070 0.039 0.000 3.064 10 H HA 0.691 5.247 4.556 -0.000 0.000 0.352 10 H C -3.190 172.159 175.328 0.035 0.000 1.260 10 H CA -1.834 54.233 56.048 0.033 0.000 1.160 10 H CB 0.118 29.894 29.762 0.022 0.000 1.879 10 H HN 0.132 nan 8.280 nan 0.000 0.544 11 P HA 0.098 nan 4.420 nan 0.000 0.268 11 P C -0.311 177.080 177.300 0.152 0.000 1.208 11 P CA -0.005 63.164 63.100 0.115 0.000 0.777 11 P CB 0.688 32.448 31.700 0.100 0.000 0.875 12 I N 2.753 123.362 120.570 0.065 0.000 2.359 12 I HA 0.271 4.440 4.170 -0.000 0.000 0.294 12 I C 0.806 176.934 176.117 0.018 0.000 0.987 12 I CA -0.735 60.593 61.300 0.046 0.000 1.225 12 I CB 1.028 39.015 38.000 -0.021 0.000 1.366 12 I HN 0.183 nan 8.210 nan 0.000 0.466 13 R N 4.818 125.329 120.500 0.018 0.000 2.540 13 R HA 0.861 5.201 4.340 -0.000 0.000 0.287 13 R C -0.897 175.387 176.300 -0.026 0.000 0.980 13 R CA -0.758 55.337 56.100 -0.008 0.000 0.966 13 R CB 2.010 32.307 30.300 -0.006 0.000 1.106 13 R HN 0.707 nan 8.270 nan 0.000 0.480 14 A N 2.658 125.455 122.820 -0.037 0.000 2.577 14 A HA 0.389 4.709 4.320 -0.000 0.000 0.297 14 A C -1.127 176.432 177.584 -0.041 0.000 1.060 14 A CA -0.873 51.140 52.037 -0.040 0.000 0.697 14 A CB 1.165 20.136 19.000 -0.048 0.000 1.281 14 A HN 0.410 nan 8.150 nan 0.000 0.402 15 L N 1.673 122.875 121.223 -0.034 0.000 2.395 15 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 15 L C 0.898 177.753 176.870 -0.026 0.000 1.133 15 L CA -0.478 54.343 54.840 -0.032 0.000 0.812 15 L CB 0.065 42.110 42.059 -0.024 0.000 1.125 15 L HN 0.483 nan 8.230 nan 0.000 0.452 16 V N 1.695 121.595 119.914 -0.024 0.000 3.230 16 V HA 0.096 4.216 4.120 -0.000 0.000 0.302 16 V C 1.631 177.726 176.094 0.001 0.000 1.158 16 V CA 1.293 63.589 62.300 -0.006 0.000 1.279 16 V CB 0.141 31.968 31.823 0.006 0.000 0.983 16 V HN 1.166 nan 8.190 nan 0.000 0.506 17 G N 1.488 110.296 108.800 0.012 0.000 2.269 17 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.277 17 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.277 17 G C 0.150 175.050 174.900 -0.000 0.000 1.008 17 G CA 0.771 45.877 45.100 0.010 0.000 0.774 17 G HN 0.824 nan 8.290 nan 0.000 0.511 18 D N -0.737 119.659 120.400 -0.007 0.000 2.589 18 D HA 0.551 5.191 4.640 -0.000 0.000 0.268 18 D C 0.390 176.676 176.300 -0.025 0.000 1.182 18 D CA -0.536 53.454 54.000 -0.017 0.000 1.087 18 D CB 1.115 41.902 40.800 -0.022 0.000 1.186 18 D HN 0.126 nan 8.370 nan 0.000 0.620 19 E N -1.076 119.103 120.200 -0.036 0.000 2.250 19 E HA 0.633 4.983 4.350 -0.000 0.000 0.269 19 E C -1.281 175.277 176.600 -0.069 0.000 1.018 19 E CA -0.647 55.722 56.400 -0.052 0.000 0.873 19 E CB 1.596 31.264 29.700 -0.054 0.000 1.134 19 E HN 0.380 nan 8.360 nan 0.000 0.403 20 A N 2.623 125.382 122.820 -0.101 0.000 2.449 20 A HA 0.602 4.922 4.320 -0.000 0.000 0.302 20 A C -1.197 176.279 177.584 -0.179 0.000 1.048 20 A CA -0.590 51.367 52.037 -0.134 0.000 0.708 20 A CB 1.429 20.333 19.000 -0.160 0.000 1.274 20 A HN 0.593 nan 8.150 nan 0.000 0.410 21 E N 1.418 121.514 120.200 -0.173 0.000 2.241 21 E HA 0.500 4.850 4.350 -0.000 0.000 0.263 21 E C -1.553 174.929 176.600 -0.198 0.000 0.882 21 E CA -0.382 55.903 56.400 -0.192 0.000 0.769 21 E CB 1.776 31.401 29.700 -0.123 0.000 1.185 21 E HN 0.600 nan 8.360 nan 0.000 0.415 22 L N 5.124 126.171 121.223 -0.294 0.000 2.298 22 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 22 L C -2.475 174.384 176.870 -0.018 0.000 1.013 22 L CA -2.106 52.601 54.840 -0.220 0.000 0.824 22 L CB 1.195 42.938 42.059 -0.528 0.000 1.221 22 L HN 0.228 nan 8.230 nan 0.000 0.418 23 P HA 0.416 nan 4.420 nan 0.000 0.292 23 P C -1.038 176.409 177.300 0.245 0.000 1.283 23 P CA -0.555 62.630 63.100 0.142 0.000 0.835 23 P CB 1.711 33.446 31.700 0.058 0.000 1.017 24 c N 3.444 122.201 118.600 0.261 0.000 2.891 24 c HA 0.765 5.335 4.570 -0.000 0.000 0.342 24 c C -1.014 173.180 174.090 0.174 0.000 1.126 24 c CA -0.231 56.232 56.329 0.224 0.000 1.322 24 c CB 1.298 43.958 42.510 0.250 0.000 1.763 24 c HN 0.761 nan 8.230 nan 0.000 0.491 25 R N 3.857 124.332 120.500 -0.042 0.000 2.734 25 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 25 R C -1.514 174.478 176.300 -0.513 0.000 1.021 25 R CA -0.608 55.334 56.100 -0.264 0.000 0.893 25 R CB 0.966 31.188 30.300 -0.131 0.000 1.244 25 R HN 0.847 nan 8.270 nan 0.000 0.464 26 I N -0.699 119.450 120.570 -0.702 0.000 2.525 26 I HA 0.642 4.812 4.170 -0.000 0.000 0.301 26 I C -0.505 175.408 176.117 -0.339 0.000 0.992 26 I CA -0.727 60.157 61.300 -0.693 0.000 1.162 26 I CB 2.230 39.411 38.000 -1.364 0.000 1.332 26 I HN 0.755 nan 8.210 nan 0.000 0.458 27 S N 3.732 119.345 115.700 -0.145 0.000 2.672 27 S HA 0.623 5.093 4.470 -0.000 0.000 0.291 27 S C -2.780 171.847 174.600 0.045 0.000 1.145 27 S CA -1.242 56.929 58.200 -0.049 0.000 1.013 27 S CB 1.350 64.533 63.200 -0.028 0.000 1.017 27 S HN 0.551 nan 8.310 nan 0.000 0.487 28 P HA 0.266 nan 4.420 nan 0.000 0.266 28 P C 0.550 177.809 177.300 -0.069 0.000 1.195 28 P CA 0.219 63.313 63.100 -0.011 0.000 0.768 28 P CB 0.254 31.959 31.700 0.008 0.000 0.838 29 G N 2.244 110.994 108.800 -0.084 0.000 2.483 29 G HA2 0.510 4.470 3.960 -0.000 0.000 0.248 29 G HA3 0.510 4.470 3.960 -0.000 0.000 0.248 29 G C -0.623 174.223 174.900 -0.090 0.000 1.248 29 G CA -0.347 44.679 45.100 -0.124 0.000 0.838 29 G HN 0.634 nan 8.290 nan 0.000 0.566 30 K N -0.220 120.117 120.400 -0.106 0.000 2.607 30 K HA 0.258 4.578 4.320 -0.000 0.000 0.287 30 K C -0.996 175.590 176.600 -0.023 0.000 0.996 30 K CA -1.107 55.153 56.287 -0.046 0.000 0.876 30 K CB 0.819 33.308 32.500 -0.019 0.000 1.496 30 K HN 0.252 nan 8.250 nan 0.000 0.415 31 N N 0.827 119.537 118.700 0.017 0.000 2.380 31 N HA 0.053 4.793 4.740 -0.000 0.000 0.292 31 N C -0.248 175.313 175.510 0.085 0.000 1.302 31 N CA 0.265 53.343 53.050 0.047 0.000 1.007 31 N CB 0.304 38.821 38.487 0.050 0.000 1.408 31 N HN 0.662 nan 8.380 nan 0.000 0.487 32 A N 2.809 125.693 122.820 0.106 0.000 2.648 32 A HA 0.096 4.416 4.320 -0.000 0.000 0.269 32 A C 1.510 179.229 177.584 0.224 0.000 1.392 32 A CA -0.174 51.976 52.037 0.188 0.000 1.019 32 A CB -0.382 18.788 19.000 0.283 0.000 1.009 32 A HN 0.603 nan 8.150 nan 0.000 0.565 33 T N -0.760 113.903 114.554 0.181 0.000 2.851 33 T HA -0.004 4.346 4.350 -0.000 0.000 0.262 33 T C 2.017 176.817 174.700 0.168 0.000 1.043 33 T CA 1.544 63.775 62.100 0.219 0.000 1.140 33 T CB -0.048 68.909 68.868 0.149 0.000 0.872 33 T HN 0.557 nan 8.240 nan 0.000 0.446 34 G N 1.036 109.899 108.800 0.106 0.000 2.494 34 G HA2 0.136 4.096 3.960 -0.000 0.000 0.216 34 G HA3 0.136 4.096 3.960 -0.000 0.000 0.216 34 G C 0.713 175.611 174.900 -0.003 0.000 1.140 34 G CA -0.079 45.044 45.100 0.037 0.000 0.801 34 G HN 0.354 nan 8.290 nan 0.000 0.536 35 M N 0.265 119.914 119.600 0.082 0.000 2.150 35 M HA 0.128 4.608 4.480 -0.000 0.000 0.278 35 M C 0.344 176.622 176.300 -0.038 0.000 1.213 35 M CA 0.536 55.894 55.300 0.097 0.000 1.147 35 M CB 0.370 33.111 32.600 0.236 0.000 1.371 35 M HN 0.084 nan 8.290 nan 0.000 0.444 36 E N 0.899 121.097 120.200 -0.002 0.000 2.151 36 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 36 E C -1.857 174.617 176.600 -0.209 0.000 0.936 36 E CA -0.609 55.741 56.400 -0.084 0.000 0.777 36 E CB 1.203 30.939 29.700 0.060 0.000 1.108 36 E HN 0.434 nan 8.360 nan 0.000 0.401 37 V N 2.549 122.233 119.914 -0.383 0.000 2.823 37 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 37 V C 0.300 175.886 176.094 -0.847 0.000 1.072 37 V CA -0.465 61.343 62.300 -0.820 0.000 0.937 37 V CB 1.797 33.194 31.823 -0.709 0.000 1.013 37 V HN 0.837 nan 8.190 nan 0.000 0.430 38 G N 1.143 109.148 108.800 -1.325 0.000 2.576 38 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 38 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 38 G C -2.721 171.726 174.900 -0.756 0.000 1.442 38 G CA -0.602 44.020 45.100 -0.797 0.000 0.792 38 G HN 0.532 nan 8.290 nan 0.000 0.491 39 W N -0.590 120.520 121.300 -0.317 0.000 2.819 39 W HA 0.729 5.389 4.660 -0.000 0.000 0.337 39 W C -1.169 175.225 176.519 -0.208 0.000 1.077 39 W CA -0.772 56.489 57.345 -0.139 0.000 1.226 39 W CB 1.838 31.276 29.460 -0.037 0.000 1.419 39 W HN 0.479 nan 8.180 nan 0.000 0.502 40 Y N 1.452 121.942 120.300 0.317 0.000 2.446 40 Y HA 0.488 5.038 4.550 -0.000 0.000 0.345 40 Y C 0.565 176.513 175.900 0.080 0.000 0.984 40 Y CA -1.421 56.786 58.100 0.178 0.000 1.058 40 Y CB 1.554 40.096 38.460 0.137 0.000 1.220 40 Y HN 0.013 nan 8.280 nan 0.000 0.455 41 R N 1.833 122.420 120.500 0.145 0.000 2.308 41 R HA 0.132 4.472 4.340 -0.000 0.000 0.325 41 R C 1.145 177.431 176.300 -0.023 0.000 1.161 41 R CA 0.245 56.264 56.100 -0.134 0.000 1.022 41 R CB 0.418 30.711 30.300 -0.011 0.000 1.091 41 R HN 1.001 nan 8.270 nan 0.000 0.497 42 S N 5.132 120.805 115.700 -0.045 0.000 2.513 42 S HA -0.257 4.213 4.470 -0.000 0.000 0.311 42 S C -0.879 173.694 174.600 -0.045 0.000 1.227 42 S CA 2.375 60.569 58.200 -0.011 0.000 1.234 42 S CB -0.613 62.587 63.200 -0.000 0.000 1.244 42 S HN 0.602 nan 8.310 nan 0.000 0.445 43 P HA -0.107 nan 4.420 nan 0.000 0.205 43 P C 0.633 177.711 177.300 -0.370 0.000 1.164 43 P CA 1.436 64.418 63.100 -0.196 0.000 0.938 43 P CB -0.157 31.520 31.700 -0.038 0.000 0.777 44 F N -1.518 118.435 119.950 0.005 0.000 2.730 44 F HA 0.303 4.830 4.527 -0.000 0.000 0.295 44 F C 0.756 176.559 175.800 0.005 0.000 1.143 44 F CA -0.180 57.820 58.000 0.002 0.000 1.367 44 F CB -0.876 38.132 39.000 0.014 0.000 0.970 44 F HN -0.202 nan 8.300 nan 0.000 0.514 45 S N 0.730 116.485 115.700 0.091 0.000 3.549 45 S HA -0.235 4.235 4.470 -0.000 0.000 0.366 45 S C 0.642 175.403 174.600 0.269 0.000 1.012 45 S CA 0.205 58.441 58.200 0.060 0.000 1.141 45 S CB -1.130 61.947 63.200 -0.205 0.000 0.910 45 S HN 0.434 nan 8.310 nan 0.000 0.471 46 R N 0.138 120.816 120.500 0.297 0.000 2.594 46 R HA 0.312 4.652 4.340 -0.000 0.000 0.272 46 R C 0.233 176.737 176.300 0.340 0.000 1.074 46 R CA -0.437 55.845 56.100 0.302 0.000 1.105 46 R CB 0.501 30.969 30.300 0.280 0.000 1.008 46 R HN 0.133 nan 8.270 nan 0.000 0.472 47 V N 3.805 123.878 119.914 0.265 0.000 2.405 47 V HA -0.021 4.099 4.120 -0.000 0.000 0.264 47 V C 1.251 177.374 176.094 0.047 0.000 1.048 47 V CA 0.116 62.483 62.300 0.113 0.000 0.966 47 V CB 1.287 33.153 31.823 0.073 0.000 1.015 47 V HN 0.673 nan 8.190 nan 0.000 0.477 48 V N 4.176 124.046 119.914 -0.074 0.000 2.535 48 V HA 0.067 4.187 4.120 -0.000 0.000 0.246 48 V C 0.533 176.580 176.094 -0.078 0.000 1.045 48 V CA 1.136 63.231 62.300 -0.341 0.000 1.058 48 V CB -0.388 31.196 31.823 -0.398 0.000 0.689 48 V HN 0.999 nan 8.190 nan 0.000 0.461 49 H N -1.181 117.848 119.070 -0.068 0.000 3.123 49 H HA 0.548 5.104 4.556 -0.000 0.000 0.346 49 H C -1.786 173.537 175.328 -0.008 0.000 1.138 49 H CA -0.592 55.442 56.048 -0.023 0.000 1.273 49 H CB 1.317 31.052 29.762 -0.044 0.000 1.926 49 H HN -0.002 nan 8.280 nan 0.000 0.524 50 L N 5.736 126.699 121.223 -0.434 0.000 2.406 50 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 50 L C -1.789 174.979 176.870 -0.170 0.000 0.980 50 L CA -0.704 54.005 54.840 -0.218 0.000 0.831 50 L CB 1.090 43.065 42.059 -0.140 0.000 1.253 50 L HN 0.792 nan 8.230 nan 0.000 0.406 51 Y N 6.162 126.367 120.300 -0.158 0.000 2.328 51 Y HA 0.672 5.222 4.550 -0.000 0.000 0.337 51 Y C -0.769 175.075 175.900 -0.092 0.000 0.966 51 Y CA -0.673 57.374 58.100 -0.089 0.000 1.136 51 Y CB 0.976 39.425 38.460 -0.018 0.000 1.170 51 Y HN 0.721 nan 8.280 nan 0.000 0.470 52 R N 4.822 125.040 120.500 -0.470 0.000 2.566 52 R HA 0.297 4.637 4.340 -0.000 0.000 0.271 52 R C -0.581 175.488 176.300 -0.386 0.000 1.071 52 R CA -0.322 55.516 56.100 -0.436 0.000 0.915 52 R CB 0.926 31.109 30.300 -0.195 0.000 1.228 52 R HN 1.018 nan 8.270 nan 0.000 0.449 53 N N 1.990 120.485 118.700 -0.342 0.000 2.741 53 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 53 N C 0.462 175.861 175.510 -0.184 0.000 1.112 53 N CA 0.812 53.739 53.050 -0.205 0.000 0.750 53 N CB -0.530 37.884 38.487 -0.120 0.000 1.119 53 N HN 1.034 nan 8.380 nan 0.000 0.561 54 G N 0.057 108.651 108.800 -0.343 0.000 2.234 54 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.235 54 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.235 54 G C -0.064 174.950 174.900 0.190 0.000 0.997 54 G CA 0.859 45.932 45.100 -0.045 0.000 0.623 54 G HN 0.690 nan 8.290 nan 0.000 0.514 55 K N 0.383 120.800 120.400 0.029 0.000 2.340 55 K HA 0.688 5.008 4.320 -0.000 0.000 0.244 55 K C -1.605 175.101 176.600 0.176 0.000 0.973 55 K CA -0.971 55.406 56.287 0.151 0.000 0.828 55 K CB 1.786 34.321 32.500 0.058 0.000 1.226 55 K HN -0.096 nan 8.250 nan 0.000 0.437 56 D N 2.406 122.919 120.400 0.187 0.000 2.348 56 D HA 0.048 4.687 4.640 -0.000 0.000 0.253 56 D C -0.496 175.791 176.300 -0.021 0.000 1.161 56 D CA 0.097 54.155 54.000 0.097 0.000 0.876 56 D CB 0.871 41.731 40.800 0.100 0.000 1.160 56 D HN 0.271 nan 8.370 nan 0.000 0.459 57 Q N 2.462 122.208 119.800 -0.090 0.000 2.472 57 Q HA 0.105 4.445 4.340 -0.000 0.000 0.227 57 Q C -0.055 175.886 176.000 -0.099 0.000 1.156 57 Q CA -0.092 55.663 55.803 -0.078 0.000 0.924 57 Q CB 0.895 29.588 28.738 -0.075 0.000 1.354 57 Q HN 0.332 nan 8.270 nan 0.000 0.525 58 D N 1.628 121.993 120.400 -0.057 0.000 2.194 58 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 58 D C 1.258 177.549 176.300 -0.015 0.000 0.964 58 D CA 0.965 54.942 54.000 -0.038 0.000 0.846 58 D CB 0.305 41.101 40.800 -0.006 0.000 0.962 58 D HN 0.572 nan 8.370 nan 0.000 0.490 59 A N 0.306 123.119 122.820 -0.011 0.000 2.235 59 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 59 A C 1.058 178.644 177.584 0.004 0.000 1.172 59 A CA 0.577 52.614 52.037 0.001 0.000 0.786 59 A CB -0.132 18.869 19.000 0.001 0.000 0.804 59 A HN 0.118 nan 8.150 nan 0.000 0.479 60 E N -0.117 120.079 120.200 -0.007 0.000 2.789 60 E HA 0.067 4.417 4.350 -0.000 0.000 0.208 60 E C -0.171 176.436 176.600 0.012 0.000 0.988 60 E CA -0.163 56.239 56.400 0.003 0.000 1.092 60 E CB 0.226 29.921 29.700 -0.008 0.000 1.066 60 E HN 0.906 nan 8.360 nan 0.000 0.465 61 Q N -0.401 119.413 119.800 0.024 0.000 2.399 61 Q HA 0.705 5.045 4.340 -0.000 0.000 0.276 61 Q C -0.588 175.477 176.000 0.108 0.000 1.098 61 Q CA -1.021 54.817 55.803 0.058 0.000 0.827 61 Q CB 1.595 30.362 28.738 0.048 0.000 1.386 61 Q HN -0.022 nan 8.270 nan 0.000 0.443 62 A N 2.378 125.302 122.820 0.174 0.000 2.511 62 A HA 0.213 4.533 4.320 -0.000 0.000 0.242 62 A C -1.735 175.940 177.584 0.152 0.000 1.069 62 A CA -1.031 51.114 52.037 0.180 0.000 0.763 62 A CB -0.309 18.853 19.000 0.269 0.000 1.001 62 A HN 0.761 nan 8.150 nan 0.000 0.498 63 P HA -0.205 nan 4.420 nan 0.000 0.217 63 P C 0.714 178.020 177.300 0.010 0.000 1.148 63 P CA 1.775 64.899 63.100 0.040 0.000 0.834 63 P CB 0.092 31.801 31.700 0.014 0.000 0.783 64 E N -2.361 117.816 120.200 -0.040 0.000 2.333 64 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 64 E C 0.966 177.389 176.600 -0.295 0.000 1.007 64 E CA 1.038 57.321 56.400 -0.196 0.000 0.845 64 E CB -0.749 28.757 29.700 -0.323 0.000 0.766 64 E HN 0.472 nan 8.360 nan 0.000 0.507 65 Y N 0.512 120.841 120.300 0.048 0.000 2.444 65 Y HA 0.173 4.723 4.550 -0.000 0.000 0.249 65 Y C 0.172 176.101 175.900 0.049 0.000 1.134 65 Y CA -0.618 57.516 58.100 0.057 0.000 1.261 65 Y CB 0.157 38.666 38.460 0.082 0.000 1.143 65 Y HN -0.100 nan 8.280 nan 0.000 0.523 66 R N 0.416 121.004 120.500 0.147 0.000 2.504 66 R HA 0.239 4.579 4.340 -0.000 0.000 0.291 66 R C 1.158 177.505 176.300 0.079 0.000 0.974 66 R CA 0.898 57.057 56.100 0.099 0.000 1.077 66 R CB -0.332 30.004 30.300 0.059 0.000 0.926 66 R HN 0.358 nan 8.270 nan 0.000 0.407 67 G N 2.535 111.382 108.800 0.078 0.000 2.198 67 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 67 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 67 G C 0.596 175.531 174.900 0.059 0.000 1.025 67 G CA 0.641 45.775 45.100 0.057 0.000 0.769 67 G HN 0.759 nan 8.290 nan 0.000 0.507 68 R N -0.893 119.663 120.500 0.093 0.000 2.487 68 R HA 0.238 4.578 4.340 -0.000 0.000 0.272 68 R C 1.469 177.815 176.300 0.076 0.000 0.928 68 R CA 0.908 57.065 56.100 0.095 0.000 1.077 68 R CB 0.658 31.047 30.300 0.150 0.000 1.265 68 R HN 0.558 nan 8.270 nan 0.000 0.537 69 T N -2.216 112.381 114.554 0.072 0.000 2.804 69 T HA 0.597 4.947 4.350 -0.000 0.000 0.272 69 T C -0.552 174.094 174.700 -0.090 0.000 0.986 69 T CA -0.672 61.412 62.100 -0.027 0.000 0.999 69 T CB 2.597 71.469 68.868 0.007 0.000 1.307 69 T HN -0.056 nan 8.240 nan 0.000 0.586 70 E N -0.969 119.053 120.200 -0.298 0.000 2.405 70 E HA 0.389 4.739 4.350 -0.000 0.000 0.283 70 E C -2.319 173.941 176.600 -0.567 0.000 1.140 70 E CA -0.750 55.450 56.400 -0.334 0.000 0.904 70 E CB 1.955 31.543 29.700 -0.188 0.000 1.209 70 E HN 0.518 nan 8.360 nan 0.000 0.428 71 L N 3.242 124.162 121.223 -0.505 0.000 2.353 71 L HA 0.377 4.716 4.340 -0.000 0.000 0.270 71 L C -1.499 175.216 176.870 -0.259 0.000 1.003 71 L CA -0.600 53.983 54.840 -0.429 0.000 0.862 71 L CB 0.864 42.686 42.059 -0.395 0.000 1.221 71 L HN 0.419 nan 8.230 nan 0.000 0.430 72 L N 5.636 126.738 121.223 -0.202 0.000 2.654 72 L HA 0.055 4.395 4.340 -0.000 0.000 0.271 72 L C 1.007 177.798 176.870 -0.132 0.000 1.169 72 L CA 0.929 55.684 54.840 -0.141 0.000 0.947 72 L CB -0.136 41.859 42.059 -0.106 0.000 1.232 72 L HN 0.552 nan 8.230 nan 0.000 0.486 73 K N 2.791 123.107 120.400 -0.140 0.000 2.593 73 K HA 0.089 4.409 4.320 -0.000 0.000 0.208 73 K C 1.143 177.697 176.600 -0.076 0.000 1.051 73 K CA -0.145 56.058 56.287 -0.141 0.000 1.111 73 K CB 0.462 32.829 32.500 -0.222 0.000 0.849 73 K HN 0.578 nan 8.250 nan 0.000 0.479 74 E N 1.621 121.787 120.200 -0.056 0.000 2.023 74 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 74 E C 0.273 176.860 176.600 -0.021 0.000 1.003 74 E CA 1.495 57.874 56.400 -0.035 0.000 0.809 74 E CB 0.217 29.898 29.700 -0.031 0.000 0.755 74 E HN 0.189 nan 8.360 nan 0.000 0.449 75 S N 0.240 115.930 115.700 -0.016 0.000 2.449 75 S HA 0.233 4.703 4.470 -0.000 0.000 0.237 75 S C 0.954 175.558 174.600 0.006 0.000 1.214 75 S CA -0.420 57.777 58.200 -0.005 0.000 1.226 75 S CB 0.325 63.521 63.200 -0.006 0.000 0.904 75 S HN 0.316 nan 8.310 nan 0.000 0.490 76 I N 1.787 122.362 120.570 0.008 0.000 2.439 76 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 76 I C 2.101 178.248 176.117 0.050 0.000 1.139 76 I CA 0.901 62.224 61.300 0.038 0.000 1.438 76 I CB -0.286 37.725 38.000 0.017 0.000 1.085 76 I HN 0.572 nan 8.210 nan 0.000 0.427 77 G N -0.073 108.746 108.800 0.033 0.000 2.708 77 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.210 77 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.210 77 G C 1.253 176.159 174.900 0.010 0.000 1.141 77 G CA 0.570 45.688 45.100 0.030 0.000 0.788 77 G HN 0.406 nan 8.290 nan 0.000 0.531 78 E N -0.415 119.785 120.200 0.000 0.000 2.489 78 E HA 0.287 4.637 4.350 -0.000 0.000 0.204 78 E C 1.585 178.153 176.600 -0.053 0.000 1.006 78 E CA 0.585 56.972 56.400 -0.022 0.000 0.936 78 E CB -0.088 29.602 29.700 -0.018 0.000 1.002 78 E HN 0.309 nan 8.360 nan 0.000 0.488 79 G N 1.157 109.935 108.800 -0.036 0.000 2.132 79 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 79 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 79 G C -0.112 174.751 174.900 -0.062 0.000 0.989 79 G CA 0.376 45.414 45.100 -0.103 0.000 0.676 79 G HN 0.208 nan 8.290 nan 0.000 0.522 80 K N -0.123 120.292 120.400 0.025 0.000 2.221 80 K HA 0.760 5.080 4.320 -0.000 0.000 0.258 80 K C 0.104 176.761 176.600 0.095 0.000 0.944 80 K CA -0.386 55.933 56.287 0.054 0.000 0.823 80 K CB 2.914 35.422 32.500 0.012 0.000 1.113 80 K HN 0.773 nan 8.250 nan 0.000 0.431 81 V N -1.976 118.021 119.914 0.139 0.000 3.258 81 V HA 0.938 5.058 4.120 -0.000 0.000 0.299 81 V C -1.749 174.414 176.094 0.115 0.000 1.376 81 V CA -1.113 61.243 62.300 0.093 0.000 1.063 81 V CB 1.819 33.695 31.823 0.089 0.000 1.103 81 V HN 0.832 nan 8.190 nan 0.000 0.451 82 A N 1.626 124.467 122.820 0.035 0.000 2.488 82 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 82 A C -1.456 176.010 177.584 -0.198 0.000 1.044 82 A CA -0.560 51.468 52.037 -0.015 0.000 0.693 82 A CB 1.712 20.677 19.000 -0.059 0.000 1.272 82 A HN 1.909 nan 8.150 nan 0.000 0.402 83 L N 2.054 123.012 121.223 -0.441 0.000 2.278 83 L HA 0.659 4.999 4.340 -0.000 0.000 0.287 83 L C 0.324 176.860 176.870 -0.556 0.000 1.072 83 L CA 0.053 54.424 54.840 -0.782 0.000 0.819 83 L CB 0.527 41.562 42.059 -1.707 0.000 1.176 83 L HN 0.735 nan 8.230 nan 0.000 0.435 84 R N 5.533 125.784 120.500 -0.415 0.000 2.460 84 R HA 0.755 5.095 4.340 -0.000 0.000 0.303 84 R C -1.419 174.735 176.300 -0.243 0.000 0.968 84 R CA -0.491 55.438 56.100 -0.285 0.000 0.889 84 R CB 0.946 31.123 30.300 -0.204 0.000 1.123 84 R HN 0.762 nan 8.270 nan 0.000 0.455 85 I N 3.473 123.933 120.570 -0.184 0.000 2.498 85 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 85 I C -0.631 175.456 176.117 -0.050 0.000 1.032 85 I CA -1.155 60.087 61.300 -0.098 0.000 1.073 85 I CB 2.337 40.287 38.000 -0.082 0.000 1.251 85 I HN 0.589 nan 8.210 nan 0.000 0.426 86 Q N 4.157 123.949 119.800 -0.013 0.000 2.193 86 Q HA 0.282 4.622 4.340 -0.000 0.000 0.246 86 Q C 0.430 176.437 176.000 0.011 0.000 0.959 86 Q CA -0.530 55.269 55.803 -0.007 0.000 0.904 86 Q CB 0.635 29.372 28.738 -0.003 0.000 1.238 86 Q HN 0.700 nan 8.270 nan 0.000 0.469 87 N N -0.635 118.068 118.700 0.005 0.000 2.698 87 N HA -0.223 4.517 4.740 -0.000 0.000 0.258 87 N C -1.087 174.437 175.510 0.023 0.000 0.978 87 N CA 0.059 53.115 53.050 0.011 0.000 0.777 87 N CB -1.425 37.068 38.487 0.011 0.000 0.907 87 N HN 0.314 nan 8.380 nan 0.000 0.543 88 V N 0.837 120.764 119.914 0.021 0.000 3.083 88 V HA -0.011 4.108 4.120 -0.000 0.000 0.303 88 V C 1.351 177.478 176.094 0.054 0.000 1.151 88 V CA 0.747 63.070 62.300 0.039 0.000 1.275 88 V CB 0.182 32.016 31.823 0.019 0.000 0.950 88 V HN 0.646 nan 8.190 nan 0.000 0.506 89 R N 2.946 123.500 120.500 0.089 0.000 2.764 89 R HA 0.361 4.701 4.340 -0.000 0.000 0.270 89 R C 0.582 177.009 176.300 0.211 0.000 1.014 89 R CA -0.846 55.328 56.100 0.123 0.000 0.904 89 R CB 1.115 31.474 30.300 0.099 0.000 1.236 89 R HN 0.486 nan 8.270 nan 0.000 0.466 90 F N 1.834 121.808 119.950 0.041 0.000 2.154 90 F HA -0.271 4.256 4.527 -0.000 0.000 0.301 90 F C 2.109 177.950 175.800 0.069 0.000 1.087 90 F CA 1.799 59.830 58.000 0.052 0.000 1.274 90 F CB 0.235 39.259 39.000 0.039 0.000 1.009 90 F HN 0.717 nan 8.300 nan 0.000 0.485 91 S N -0.840 115.038 115.700 0.296 0.000 2.571 91 S HA -0.192 4.278 4.470 -0.000 0.000 0.245 91 S C 0.891 175.634 174.600 0.238 0.000 0.976 91 S CA 1.324 59.625 58.200 0.168 0.000 0.954 91 S CB -0.515 62.718 63.200 0.055 0.000 0.756 91 S HN 0.454 nan 8.310 nan 0.000 0.535 92 D N 0.964 121.547 120.400 0.305 0.000 2.369 92 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 92 D C 0.420 176.960 176.300 0.400 0.000 1.077 92 D CA 0.065 54.287 54.000 0.371 0.000 0.842 92 D CB 0.056 41.035 40.800 0.298 0.000 0.947 92 D HN 0.780 nan 8.370 nan 0.000 0.509 93 E N 0.854 121.279 120.200 0.374 0.000 2.344 93 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 93 E C 0.534 177.329 176.600 0.325 0.000 1.021 93 E CA 0.023 56.608 56.400 0.308 0.000 0.887 93 E CB 0.519 30.386 29.700 0.278 0.000 0.997 93 E HN 0.110 nan 8.360 nan 0.000 0.429 94 G N 2.167 111.142 108.800 0.292 0.000 2.315 94 G HA2 0.258 4.218 3.960 -0.000 0.000 0.296 94 G HA3 0.258 4.218 3.960 -0.000 0.000 0.296 94 G C -0.138 174.950 174.900 0.314 0.000 1.289 94 G CA -0.594 44.655 45.100 0.249 0.000 0.996 94 G HN 0.824 nan 8.290 nan 0.000 0.487 95 G N -1.244 107.682 108.800 0.210 0.000 2.476 95 G HA2 0.642 4.601 3.960 -0.000 0.000 0.269 95 G HA3 0.642 4.601 3.960 -0.000 0.000 0.269 95 G C -1.079 173.953 174.900 0.220 0.000 1.195 95 G CA -0.102 45.147 45.100 0.248 0.000 0.843 95 G HN 0.684 nan 8.290 nan 0.000 0.545 96 Y N -1.069 119.346 120.300 0.192 0.000 2.634 96 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 96 Y C 0.379 176.443 175.900 0.274 0.000 1.058 96 Y CA -0.850 57.412 58.100 0.270 0.000 1.081 96 Y CB 2.641 41.306 38.460 0.342 0.000 1.295 96 Y HN 0.502 nan 8.280 nan 0.000 0.487 97 T N 1.209 116.032 114.554 0.448 0.000 2.937 97 T HA 0.428 4.778 4.350 -0.000 0.000 0.297 97 T C -1.003 173.751 174.700 0.091 0.000 0.991 97 T CA -0.671 61.593 62.100 0.272 0.000 0.990 97 T CB 0.285 69.320 68.868 0.279 0.000 0.991 97 T HN 0.824 nan 8.240 nan 0.000 0.440 98 c N 4.472 122.896 118.600 -0.293 0.000 2.397 98 c HA 1.020 5.590 4.570 -0.000 0.000 0.343 98 c C -0.798 173.142 174.090 -0.250 0.000 1.188 98 c CA -0.954 54.815 56.329 -0.933 0.000 1.992 98 c CB -0.360 41.057 42.510 -1.821 0.000 2.358 98 c HN 0.915 nan 8.230 nan 0.000 0.518 99 F N 0.804 120.533 119.950 -0.367 0.000 2.678 99 F HA 0.840 5.367 4.527 -0.000 0.000 0.308 99 F C -2.171 173.615 175.800 -0.023 0.000 1.118 99 F CA -1.751 56.238 58.000 -0.019 0.000 0.959 99 F CB 0.817 39.830 39.000 0.021 0.000 1.305 99 F HN 0.524 nan 8.300 nan 0.000 0.443 100 F N 2.304 122.410 119.950 0.259 0.000 2.540 100 F HA 0.630 5.156 4.527 -0.000 0.000 0.317 100 F C -0.172 175.923 175.800 0.491 0.000 1.104 100 F CA -0.824 57.316 58.000 0.232 0.000 0.913 100 F CB 2.184 41.293 39.000 0.181 0.000 1.170 100 F HN 0.633 nan 8.300 nan 0.000 0.450 101 R N 2.241 123.071 120.500 0.551 0.000 2.320 101 R HA 0.226 4.566 4.340 -0.000 0.000 0.319 101 R C -1.485 175.056 176.300 0.401 0.000 0.969 101 R CA -0.444 55.920 56.100 0.439 0.000 0.857 101 R CB 0.848 31.358 30.300 0.351 0.000 1.160 101 R HN 0.603 nan 8.270 nan 0.000 0.491 102 D N 3.848 124.546 120.400 0.496 0.000 2.485 102 D HA 0.176 4.816 4.640 -0.000 0.000 0.221 102 D C 0.655 177.217 176.300 0.436 0.000 1.112 102 D CA 0.290 54.587 54.000 0.495 0.000 0.911 102 D CB -0.008 41.161 40.800 0.615 0.000 1.019 102 D HN 0.685 nan 8.370 nan 0.000 0.516 103 H N 1.252 120.428 119.070 0.177 0.000 1.885 103 H HA -0.291 4.265 4.556 -0.000 0.000 0.090 103 H C 0.692 176.081 175.328 0.103 0.000 0.597 103 H CA 1.866 57.985 56.048 0.118 0.000 1.852 103 H CB -1.305 28.515 29.762 0.096 0.000 2.184 103 H HN 0.455 nan 8.280 nan 0.000 0.953 104 S N 0.288 116.140 115.700 0.252 0.000 2.603 104 S HA 0.157 4.626 4.470 -0.000 0.000 0.232 104 S C -0.383 174.303 174.600 0.143 0.000 1.016 104 S CA -0.286 58.001 58.200 0.146 0.000 0.976 104 S CB 0.214 63.485 63.200 0.119 0.000 0.921 104 S HN 0.329 nan 8.310 nan 0.000 0.516 105 Y N 2.691 123.016 120.300 0.041 0.000 2.387 105 Y HA 0.665 5.215 4.550 -0.000 0.000 0.330 105 Y C -0.307 175.595 175.900 0.003 0.000 1.133 105 Y CA -0.453 57.627 58.100 -0.035 0.000 1.152 105 Y CB 1.021 39.414 38.460 -0.112 0.000 1.215 105 Y HN 0.202 nan 8.280 nan 0.000 0.466 106 Q N 4.847 124.280 119.800 -0.611 0.000 2.443 106 Q HA 0.240 4.580 4.340 -0.000 0.000 0.241 106 Q C -1.946 173.808 176.000 -0.410 0.000 0.880 106 Q CA -0.618 55.012 55.803 -0.289 0.000 0.974 106 Q CB 1.466 30.150 28.738 -0.091 0.000 1.482 106 Q HN 0.702 nan 8.270 nan 0.000 0.448 107 E N 2.030 122.121 120.200 -0.180 0.000 2.281 107 E HA 0.552 4.902 4.350 -0.000 0.000 0.262 107 E C -1.003 175.701 176.600 0.174 0.000 0.933 107 E CA -0.319 56.039 56.400 -0.069 0.000 0.809 107 E CB 1.824 31.507 29.700 -0.028 0.000 1.242 107 E HN 0.669 nan 8.360 nan 0.000 0.418 108 E N -0.347 119.926 120.200 0.121 0.000 2.446 108 E HA 0.802 5.152 4.350 -0.000 0.000 0.276 108 E C -1.292 175.369 176.600 0.102 0.000 0.969 108 E CA -1.256 55.240 56.400 0.160 0.000 0.800 108 E CB 2.019 31.795 29.700 0.126 0.000 1.341 108 E HN 0.389 nan 8.360 nan 0.000 0.460 109 A N 0.485 123.353 122.820 0.080 0.000 2.515 109 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 109 A C -1.252 176.366 177.584 0.058 0.000 1.059 109 A CA -0.511 51.559 52.037 0.054 0.000 0.698 109 A CB 1.698 20.722 19.000 0.040 0.000 1.289 109 A HN 0.606 nan 8.150 nan 0.000 0.404 110 A N 0.967 123.829 122.820 0.071 0.000 2.309 110 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 110 A C -0.459 177.202 177.584 0.128 0.000 1.165 110 A CA -0.356 51.743 52.037 0.103 0.000 0.821 110 A CB 0.572 19.623 19.000 0.084 0.000 1.102 110 A HN 1.354 nan 8.150 nan 0.000 0.500 111 V N 1.670 121.708 119.914 0.207 0.000 2.876 111 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 111 V C -0.222 176.022 176.094 0.249 0.000 1.085 111 V CA -0.622 61.812 62.300 0.223 0.000 0.945 111 V CB 1.958 33.997 31.823 0.359 0.000 1.017 111 V HN 1.024 nan 8.190 nan 0.000 0.428 112 E N 2.069 122.371 120.200 0.171 0.000 2.317 112 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 112 E C -2.120 174.552 176.600 0.121 0.000 0.885 112 E CA -0.810 55.705 56.400 0.192 0.000 0.760 112 E CB 2.594 32.380 29.700 0.143 0.000 1.227 112 E HN 0.490 nan 8.360 nan 0.000 0.434 113 L N 3.202 124.516 121.223 0.151 0.000 2.362 113 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 113 L C -1.406 175.505 176.870 0.070 0.000 0.998 113 L CA -0.548 54.323 54.840 0.051 0.000 0.820 113 L CB 1.379 43.417 42.059 -0.035 0.000 1.270 113 L HN 0.306 nan 8.230 nan 0.000 0.415 114 K N 4.432 124.843 120.400 0.019 0.000 2.293 114 K HA 0.491 4.811 4.320 -0.000 0.000 0.267 114 K C -1.329 175.236 176.600 -0.058 0.000 1.010 114 K CA -0.475 55.803 56.287 -0.014 0.000 0.875 114 K CB 1.907 34.400 32.500 -0.012 0.000 1.106 114 K HN 0.444 nan 8.250 nan 0.000 0.450 115 V N 4.110 123.950 119.914 -0.123 0.000 2.311 115 V HA 0.170 4.290 4.120 -0.000 0.000 0.275 115 V C 0.155 176.103 176.094 -0.244 0.000 1.022 115 V CA -0.627 61.581 62.300 -0.153 0.000 0.830 115 V CB 1.191 32.935 31.823 -0.132 0.000 1.012 115 V HN 0.517 nan 8.190 nan 0.000 0.452 116 E N 2.530 122.639 120.200 -0.150 0.000 2.248 116 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 116 E C -0.740 175.795 176.600 -0.107 0.000 1.008 116 E CA -0.678 55.637 56.400 -0.142 0.000 0.856 116 E CB 1.873 31.521 29.700 -0.087 0.000 1.120 116 E HN 0.672 nan 8.360 nan 0.000 0.397 117 D N 2.341 122.685 120.400 -0.093 0.000 2.313 117 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 117 D C -1.609 174.673 176.300 -0.029 0.000 1.142 117 D CA -1.625 52.346 54.000 -0.049 0.000 0.847 117 D CB 1.110 41.893 40.800 -0.029 0.000 1.082 117 D HN 0.052 nan 8.370 nan 0.000 0.480 118 P HA -0.087 nan 4.420 nan 0.000 0.211 118 P C 0.842 178.137 177.300 -0.009 0.000 1.181 118 P CA 1.246 64.338 63.100 -0.014 0.000 0.929 118 P CB -0.209 31.485 31.700 -0.009 0.000 0.789 119 F N 0.000 119.948 119.950 -0.003 0.000 2.286 119 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 119 F CA 0.000 58.001 58.000 0.001 0.000 1.383 119 F CB 0.000 39.004 39.000 0.006 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574