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 1j9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IQSKGIIVLA ELLSEEHEVF VVAPDKERSA TGHSITIHVP DATA SEQUENCE LWMKKVFISE RVVAYSTTGT PADCVKLAYN VVMDKRVDLI VSGVNRGPNM DATA SEQUENCE GMDILHSGTV SGAMEGAMMN IPSIAISSAN YESPDFEGAA RFLIDFLKEF DATA SEQUENCE DFSLLDPFTM LNINVPAGEI KGWRFTRQSR RRWNDYFEER VSPFGEKYYW DATA SEQUENCE MMGEVIEDDD RDDVDYKAVR EGYVSITPIH PFLTNEQCLK KLREVYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.153 0.000 1.140 1 M CA 0.000 55.403 55.300 0.171 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 2.322 122.872 120.500 0.084 0.000 2.205 2 R HA 0.602 4.942 4.340 -0.000 0.000 0.342 2 R C -1.130 175.210 176.300 0.067 0.000 1.058 2 R CA -0.112 56.058 56.100 0.117 0.000 0.904 2 R CB -0.025 30.290 30.300 0.025 0.000 1.089 2 R HN 0.552 nan 8.270 nan 0.000 0.471 3 I N 3.917 124.568 120.570 0.135 0.000 2.412 3 I HA 0.249 4.419 4.170 -0.000 0.000 0.296 3 I C -0.257 175.947 176.117 0.146 0.000 0.987 3 I CA -1.209 60.134 61.300 0.072 0.000 1.180 3 I CB 1.774 39.780 38.000 0.009 0.000 1.340 3 I HN 0.202 nan 8.210 nan 0.000 0.455 4 L N 8.173 129.444 121.223 0.079 0.000 2.296 4 L HA 0.580 4.919 4.340 -0.000 0.000 0.286 4 L C -0.836 176.082 176.870 0.079 0.000 1.023 4 L CA -0.256 54.644 54.840 0.099 0.000 0.812 4 L CB 1.486 43.575 42.059 0.049 0.000 1.223 4 L HN 0.312 nan 8.230 nan 0.000 0.421 5 V N 4.930 124.901 119.914 0.095 0.000 2.448 5 V HA 0.729 4.849 4.120 -0.000 0.000 0.295 5 V C 0.148 176.276 176.094 0.057 0.000 1.025 5 V CA -0.235 62.103 62.300 0.063 0.000 0.859 5 V CB 1.508 33.364 31.823 0.054 0.000 0.988 5 V HN 0.950 nan 8.190 nan 0.000 0.431 6 T N 4.154 118.733 114.554 0.040 0.000 2.696 6 T HA 0.684 5.033 4.350 -0.000 0.000 0.291 6 T C -0.982 173.730 174.700 0.021 0.000 1.095 6 T CA -0.170 61.950 62.100 0.033 0.000 1.026 6 T CB 1.993 70.879 68.868 0.029 0.000 1.390 6 T HN 1.067 nan 8.240 nan 0.000 0.513 7 N N -0.780 117.929 118.700 0.015 0.000 3.387 7 N HA 0.319 5.059 4.740 -0.000 0.000 0.294 7 N C -1.045 174.473 175.510 0.013 0.000 1.519 7 N CA -0.454 52.604 53.050 0.013 0.000 0.875 7 N CB 0.714 39.203 38.487 0.003 0.000 1.657 7 N HN 0.548 nan 8.380 nan 0.000 0.527 8 D N -1.680 118.732 120.400 0.020 0.000 2.500 8 D HA 0.117 4.757 4.640 -0.000 0.000 0.217 8 D C -0.342 175.978 176.300 0.033 0.000 1.159 8 D CA 0.235 54.249 54.000 0.024 0.000 0.828 8 D CB -0.014 40.803 40.800 0.027 0.000 1.039 8 D HN 0.431 nan 8.370 nan 0.000 0.512 9 D N 0.875 121.292 120.400 0.027 0.000 2.349 9 D HA 0.325 4.965 4.640 -0.000 0.000 0.214 9 D C 0.980 177.286 176.300 0.009 0.000 1.063 9 D CA 0.919 54.935 54.000 0.027 0.000 0.847 9 D CB 0.795 41.608 40.800 0.022 0.000 0.933 9 D HN 0.448 nan 8.370 nan 0.000 0.513 10 G N 1.071 109.875 108.800 0.006 0.000 2.712 10 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 10 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 10 G C 0.459 175.351 174.900 -0.012 0.000 1.181 10 G CA -0.445 44.658 45.100 0.005 0.000 0.762 10 G HN 0.216 nan 8.290 nan 0.000 0.641 11 I N 0.102 120.671 120.570 -0.001 0.000 3.010 11 I HA -0.085 4.085 4.170 -0.000 0.000 0.271 11 I C 2.081 178.178 176.117 -0.033 0.000 1.293 11 I CA 1.886 63.179 61.300 -0.012 0.000 1.452 11 I CB 0.048 38.054 38.000 0.009 0.000 1.082 11 I HN 0.656 nan 8.210 nan 0.000 0.484 12 Q N -0.116 119.665 119.800 -0.031 0.000 2.280 12 Q HA 0.080 4.420 4.340 -0.000 0.000 0.201 12 Q C 0.658 176.617 176.000 -0.069 0.000 0.890 12 Q CA -0.196 55.584 55.803 -0.040 0.000 0.947 12 Q CB 0.380 29.107 28.738 -0.019 0.000 1.081 12 Q HN 0.399 nan 8.270 nan 0.000 0.502 13 S N 0.015 115.657 115.700 -0.097 0.000 2.565 13 S HA 0.076 4.546 4.470 -0.000 0.000 0.276 13 S C 0.874 175.316 174.600 -0.263 0.000 1.326 13 S CA -0.395 57.703 58.200 -0.170 0.000 1.045 13 S CB 1.216 64.311 63.200 -0.175 0.000 0.918 13 S HN 0.415 nan 8.310 nan 0.000 0.505 14 K N 3.449 123.630 120.400 -0.365 0.000 2.147 14 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 14 K C 1.916 178.150 176.600 -0.609 0.000 1.049 14 K CA 1.478 57.529 56.287 -0.395 0.000 0.936 14 K CB -0.929 31.387 32.500 -0.307 0.000 0.722 14 K HN 0.826 nan 8.250 nan 0.000 0.446 15 G N 1.579 109.708 108.800 -1.119 0.000 2.442 15 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 15 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 15 G C 1.451 176.177 174.900 -0.289 0.000 1.141 15 G CA 0.931 45.487 45.100 -0.906 0.000 0.763 15 G HN 0.421 nan 8.290 nan 0.000 0.554 16 I N -0.119 120.316 120.570 -0.225 0.000 2.703 16 I HA 0.109 4.279 4.170 -0.000 0.000 0.259 16 I C 2.466 178.528 176.117 -0.091 0.000 1.151 16 I CA 0.276 61.513 61.300 -0.106 0.000 1.470 16 I CB 0.053 38.008 38.000 -0.074 0.000 1.112 16 I HN 0.141 nan 8.210 nan 0.000 0.437 17 I N -0.036 120.459 120.570 -0.124 0.000 2.142 17 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 17 I C 2.456 178.529 176.117 -0.073 0.000 1.078 17 I CA 1.209 62.448 61.300 -0.103 0.000 1.343 17 I CB -0.477 37.455 38.000 -0.112 0.000 1.046 17 I HN 0.020 nan 8.210 nan 0.000 0.405 18 V N 0.853 120.728 119.914 -0.064 0.000 2.287 18 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 18 V C 2.437 178.534 176.094 0.006 0.000 1.053 18 V CA 1.810 64.102 62.300 -0.013 0.000 1.027 18 V CB -0.659 31.182 31.823 0.030 0.000 0.646 18 V HN 0.360 nan 8.190 nan 0.000 0.447 19 L N 0.821 122.047 121.223 0.006 0.000 2.017 19 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 19 L C 2.472 179.353 176.870 0.018 0.000 1.073 19 L CA 2.397 57.254 54.840 0.028 0.000 0.745 19 L CB -1.036 41.041 42.059 0.031 0.000 0.894 19 L HN 0.227 nan 8.230 nan 0.000 0.432 20 A N -0.777 122.039 122.820 -0.005 0.000 1.902 20 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 20 A C 2.122 179.698 177.584 -0.013 0.000 1.181 20 A CA 1.855 53.886 52.037 -0.010 0.000 0.623 20 A CB -0.651 18.327 19.000 -0.037 0.000 0.818 20 A HN 0.628 nan 8.150 nan 0.000 0.443 21 E N -0.022 120.162 120.200 -0.027 0.000 2.031 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 21 E C 2.018 178.621 176.600 0.004 0.000 0.994 21 E CA 1.303 57.688 56.400 -0.025 0.000 0.800 21 E CB -0.382 29.299 29.700 -0.032 0.000 0.752 21 E HN 0.619 nan 8.360 nan 0.000 0.447 22 L N 0.742 121.978 121.223 0.022 0.000 2.012 22 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 22 L C 2.574 179.484 176.870 0.067 0.000 1.073 22 L CA 1.014 55.878 54.840 0.041 0.000 0.748 22 L CB -0.483 41.606 42.059 0.050 0.000 0.891 22 L HN 0.180 nan 8.230 nan 0.000 0.431 23 L N -0.194 121.077 121.223 0.080 0.000 2.191 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 23 L C 2.742 179.707 176.870 0.159 0.000 1.103 23 L CA 1.299 56.225 54.840 0.143 0.000 0.769 23 L CB -0.516 41.601 42.059 0.096 0.000 0.908 23 L HN 0.396 nan 8.230 nan 0.000 0.438 24 S N -1.107 114.637 115.700 0.074 0.000 2.515 24 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 24 S C 1.494 176.104 174.600 0.016 0.000 0.987 24 S CA 0.541 58.764 58.200 0.040 0.000 0.936 24 S CB -0.285 62.908 63.200 -0.010 0.000 0.766 24 S HN 0.493 nan 8.310 nan 0.000 0.528 25 E N 1.593 121.805 120.200 0.019 0.000 2.268 25 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 25 E C 1.091 177.658 176.600 -0.056 0.000 0.995 25 E CA 1.272 57.666 56.400 -0.010 0.000 0.836 25 E CB -0.057 29.644 29.700 0.002 0.000 0.763 25 E HN 0.966 nan 8.360 nan 0.000 0.491 26 E N -0.672 119.462 120.200 -0.110 0.000 2.835 26 E HA 0.156 4.506 4.350 -0.000 0.000 0.183 26 E C -0.271 175.976 176.600 -0.588 0.000 0.934 26 E CA -0.263 55.955 56.400 -0.304 0.000 1.324 26 E CB 0.349 29.842 29.700 -0.344 0.000 1.038 26 E HN 0.080 nan 8.360 nan 0.000 0.481 27 H N 0.609 119.690 119.070 0.018 0.000 3.016 27 H HA 0.282 4.838 4.556 -0.001 0.000 0.362 27 H C -1.151 174.198 175.328 0.035 0.000 1.233 27 H CA -0.741 55.326 56.048 0.032 0.000 1.124 27 H CB 1.921 31.706 29.762 0.039 0.000 1.850 27 H HN 0.062 nan 8.280 nan 0.000 0.549 28 E N 2.040 122.364 120.200 0.206 0.000 1.941 28 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 28 E C -0.811 175.923 176.600 0.223 0.000 1.113 28 E CA -0.359 56.140 56.400 0.165 0.000 0.878 28 E CB 0.309 30.164 29.700 0.259 0.000 1.070 28 E HN 0.173 nan 8.360 nan 0.000 0.399 29 V N 5.595 125.543 119.914 0.058 0.000 2.439 29 V HA 0.334 4.453 4.120 -0.000 0.000 0.282 29 V C -0.459 175.588 176.094 -0.079 0.000 1.039 29 V CA -0.389 61.964 62.300 0.089 0.000 0.913 29 V CB 0.588 32.437 31.823 0.044 0.000 0.983 29 V HN 0.462 nan 8.190 nan 0.000 0.460 30 F N 3.202 123.178 119.950 0.042 0.000 2.507 30 F HA 0.641 5.168 4.527 -0.001 0.000 0.325 30 F C -0.081 175.754 175.800 0.058 0.000 1.116 30 F CA -0.935 57.102 58.000 0.062 0.000 0.930 30 F CB 2.064 41.103 39.000 0.066 0.000 1.146 30 F HN 0.131 nan 8.300 nan 0.000 0.447 31 V N 4.187 124.232 119.914 0.218 0.000 2.378 31 V HA 0.539 4.659 4.120 -0.000 0.000 0.288 31 V C -0.842 175.363 176.094 0.185 0.000 1.016 31 V CA -0.708 61.681 62.300 0.148 0.000 0.840 31 V CB 1.755 33.615 31.823 0.063 0.000 0.994 31 V HN 0.519 nan 8.190 nan 0.000 0.431 32 V N 4.792 124.795 119.914 0.149 0.000 2.380 32 V HA 0.871 4.991 4.120 -0.000 0.000 0.286 32 V C 0.179 176.327 176.094 0.090 0.000 1.015 32 V CA -0.236 62.147 62.300 0.139 0.000 0.834 32 V CB 1.284 33.166 31.823 0.098 0.000 1.009 32 V HN 0.961 nan 8.190 nan 0.000 0.428 33 A N 6.585 129.457 122.820 0.087 0.000 2.532 33 A HA 1.045 5.365 4.320 -0.000 0.000 0.290 33 A C -3.121 174.497 177.584 0.058 0.000 1.143 33 A CA -2.064 50.007 52.037 0.057 0.000 0.728 33 A CB 2.091 21.114 19.000 0.038 0.000 1.317 33 A HN 0.549 nan 8.150 nan 0.000 0.414 34 P HA 0.119 nan 4.420 nan 0.000 0.269 34 P C -0.477 176.849 177.300 0.044 0.000 1.215 34 P CA 0.255 63.382 63.100 0.045 0.000 0.780 34 P CB 0.514 32.235 31.700 0.034 0.000 0.898 35 D N 1.293 121.722 120.400 0.049 0.000 2.339 35 D HA 0.013 4.653 4.640 -0.000 0.000 0.217 35 D C 0.307 176.625 176.300 0.030 0.000 1.050 35 D CA 0.458 54.482 54.000 0.041 0.000 0.856 35 D CB -0.037 40.790 40.800 0.046 0.000 0.922 35 D HN 0.453 nan 8.370 nan 0.000 0.518 36 K N -0.824 119.594 120.400 0.030 0.000 2.305 36 K HA 0.412 4.732 4.320 -0.000 0.000 0.268 36 K C -1.017 175.601 176.600 0.031 0.000 1.034 36 K CA -0.996 55.307 56.287 0.027 0.000 0.879 36 K CB 0.867 33.383 32.500 0.027 0.000 1.506 36 K HN -0.227 nan 8.250 nan 0.000 0.425 37 E N 0.951 121.171 120.200 0.034 0.000 2.351 37 E HA 0.103 4.453 4.350 -0.000 0.000 0.266 37 E C -0.197 176.427 176.600 0.040 0.000 1.031 37 E CA -0.182 56.242 56.400 0.041 0.000 0.911 37 E CB 0.557 30.285 29.700 0.046 0.000 0.986 37 E HN 0.269 nan 8.360 nan 0.000 0.446 38 R N 1.696 122.221 120.500 0.041 0.000 2.629 38 R HA 0.170 4.510 4.340 -0.000 0.000 0.408 38 R C -0.517 175.810 176.300 0.044 0.000 1.057 38 R CA -0.178 55.945 56.100 0.039 0.000 1.119 38 R CB 0.719 31.037 30.300 0.030 0.000 1.403 38 R HN 0.292 nan 8.270 nan 0.000 0.576 39 S N 0.624 116.356 115.700 0.053 0.000 2.564 39 S HA 0.346 4.815 4.470 -0.000 0.000 0.278 39 S C 0.951 175.593 174.600 0.070 0.000 1.333 39 S CA 0.520 58.758 58.200 0.063 0.000 1.048 39 S CB 1.355 64.596 63.200 0.069 0.000 0.900 39 S HN 0.455 nan 8.310 nan 0.000 0.505 40 A N 1.492 124.377 122.820 0.109 0.000 2.945 40 A HA -0.187 4.133 4.320 -0.000 0.000 0.251 40 A C 1.383 179.029 177.584 0.105 0.000 1.355 40 A CA 1.246 53.376 52.037 0.156 0.000 0.905 40 A CB -2.717 16.323 19.000 0.068 0.000 1.104 40 A HN 1.118 nan 8.150 nan 0.000 0.733 41 T N -2.784 111.819 114.554 0.080 0.000 3.129 41 T HA 0.470 4.820 4.350 -0.000 0.000 0.251 41 T C 2.349 177.090 174.700 0.069 0.000 1.117 41 T CA 1.375 63.511 62.100 0.061 0.000 1.034 41 T CB -0.218 68.673 68.868 0.039 0.000 0.968 41 T HN 2.526 nan 8.240 nan 0.000 0.526 42 G N 1.797 110.651 108.800 0.090 0.000 2.574 42 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.282 42 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.282 42 G C 0.055 174.995 174.900 0.066 0.000 1.257 42 G CA 0.433 45.592 45.100 0.099 0.000 0.956 42 G HN 0.743 nan 8.290 nan 0.000 0.560 43 H N 1.271 120.358 119.070 0.029 0.000 2.655 43 H HA 0.529 5.085 4.556 -0.000 0.000 0.309 43 H C 1.358 176.691 175.328 0.008 0.000 1.180 43 H CA 0.424 56.479 56.048 0.012 0.000 1.087 43 H CB -0.598 29.163 29.762 -0.002 0.000 1.494 43 H HN 0.694 nan 8.280 nan 0.000 0.515 44 S N 0.629 116.384 115.700 0.091 0.000 2.585 44 S HA 0.325 4.794 4.470 -0.000 0.000 0.273 44 S C 0.290 174.923 174.600 0.053 0.000 1.339 44 S CA -0.678 57.568 58.200 0.076 0.000 1.028 44 S CB 1.263 64.497 63.200 0.056 0.000 0.906 44 S HN 0.476 nan 8.310 nan 0.000 0.528 45 I N -1.972 118.627 120.570 0.048 0.000 3.074 45 I HA 0.592 4.762 4.170 -0.000 0.000 0.310 45 I C -1.011 175.107 176.117 0.001 0.000 1.153 45 I CA -1.098 60.217 61.300 0.025 0.000 0.993 45 I CB 2.217 40.236 38.000 0.032 0.000 1.237 45 I HN 0.442 nan 8.210 nan 0.000 0.443 46 T N 4.158 118.708 114.554 -0.007 0.000 2.801 46 T HA 0.495 4.845 4.350 -0.000 0.000 0.306 46 T C 0.822 175.486 174.700 -0.060 0.000 1.020 46 T CA -0.288 61.804 62.100 -0.013 0.000 0.948 46 T CB 0.672 69.553 68.868 0.022 0.000 0.962 46 T HN 0.665 nan 8.240 nan 0.000 0.465 47 I N -0.914 119.568 120.570 -0.147 0.000 4.471 47 I HA 0.257 4.427 4.170 -0.000 0.000 0.326 47 I C 1.347 177.344 176.117 -0.200 0.000 1.300 47 I CA -0.118 61.059 61.300 -0.204 0.000 1.237 47 I CB 0.140 37.964 38.000 -0.294 0.000 1.195 47 I HN 0.444 nan 8.210 nan 0.000 0.427 48 H N 2.509 121.587 119.070 0.014 0.000 2.535 48 H HA 0.296 4.852 4.556 -0.000 0.000 0.273 48 H C 0.806 176.147 175.328 0.021 0.000 0.983 48 H CA 1.245 57.302 56.048 0.015 0.000 1.238 48 H CB 0.463 30.235 29.762 0.018 0.000 1.412 48 H HN 0.385 nan 8.280 nan 0.000 0.562 49 V N -2.127 117.859 119.914 0.119 0.000 3.160 49 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 49 V C -2.691 173.430 176.094 0.046 0.000 1.181 49 V CA -2.560 59.800 62.300 0.099 0.000 1.047 49 V CB 1.970 33.874 31.823 0.135 0.000 1.068 49 V HN -0.217 nan 8.190 nan 0.000 0.441 50 P HA 0.542 nan 4.420 nan 0.000 0.274 50 P C -1.058 176.161 177.300 -0.136 0.000 1.237 50 P CA -0.240 62.778 63.100 -0.136 0.000 0.793 50 P CB 0.496 32.029 31.700 -0.280 0.000 0.977 51 L N 1.561 122.623 121.223 -0.268 0.000 2.334 51 L HA 0.535 4.875 4.340 -0.000 0.000 0.276 51 L C -0.795 175.890 176.870 -0.308 0.000 1.014 51 L CA -0.424 54.345 54.840 -0.118 0.000 0.815 51 L CB 1.056 43.081 42.059 -0.057 0.000 1.268 51 L HN 0.412 nan 8.230 nan 0.000 0.428 52 W N 2.925 124.239 121.300 0.023 0.000 2.761 52 W HA 0.723 5.383 4.660 -0.000 0.000 0.340 52 W C -0.434 176.111 176.519 0.043 0.000 1.072 52 W CA -0.390 56.974 57.345 0.031 0.000 1.215 52 W CB 1.404 30.884 29.460 0.033 0.000 1.420 52 W HN 0.127 nan 8.180 nan 0.000 0.519 53 M N 2.217 121.987 119.600 0.282 0.000 2.530 53 M HA 0.462 4.941 4.480 -0.000 0.000 0.307 53 M C -0.714 175.748 176.300 0.269 0.000 1.161 53 M CA -1.044 54.397 55.300 0.233 0.000 0.903 53 M CB 2.695 35.386 32.600 0.152 0.000 1.711 53 M HN 0.369 nan 8.290 nan 0.000 0.451 54 K N 2.192 122.752 120.400 0.267 0.000 2.541 54 K HA 0.332 4.652 4.320 -0.000 0.000 0.250 54 K C -1.302 175.386 176.600 0.146 0.000 0.950 54 K CA -0.669 55.736 56.287 0.196 0.000 0.805 54 K CB 2.032 34.605 32.500 0.122 0.000 1.166 54 K HN 0.641 nan 8.250 nan 0.000 0.430 55 K N 4.125 124.538 120.400 0.022 0.000 2.383 55 K HA 0.130 4.450 4.320 -0.000 0.000 0.286 55 K C -0.150 176.353 176.600 -0.161 0.000 1.051 55 K CA -0.400 55.686 56.287 -0.335 0.000 0.974 55 K CB 0.492 32.772 32.500 -0.366 0.000 0.968 55 K HN 0.459 nan 8.250 nan 0.000 0.475 56 V N 1.443 121.262 119.914 -0.159 0.000 3.181 56 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 56 V C -1.044 175.062 176.094 0.020 0.000 1.173 56 V CA -1.130 61.153 62.300 -0.029 0.000 1.052 56 V CB 1.302 33.125 31.823 -0.000 0.000 1.123 56 V HN 0.673 nan 8.190 nan 0.000 0.454 57 F N 1.016 120.917 119.950 -0.081 0.000 2.467 57 F HA 0.735 5.262 4.527 -0.000 0.000 0.336 57 F C 0.217 175.985 175.800 -0.054 0.000 1.123 57 F CA -0.950 57.007 58.000 -0.073 0.000 0.964 57 F CB 1.571 40.535 39.000 -0.059 0.000 1.136 57 F HN 0.349 nan 8.300 nan 0.000 0.447 58 I N 2.575 122.640 120.570 -0.842 0.000 3.812 58 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 58 I C -0.115 175.435 176.117 -0.945 0.000 1.206 58 I CA 0.775 61.676 61.300 -0.665 0.000 1.370 58 I CB -0.221 37.577 38.000 -0.337 0.000 1.328 58 I HN 0.617 nan 8.210 nan 0.000 0.453 59 S N 0.083 115.140 115.700 -1.072 0.000 2.715 59 S HA 0.201 4.671 4.470 -0.000 0.000 0.290 59 S C -0.878 173.554 174.600 -0.281 0.000 1.008 59 S CA -0.940 56.869 58.200 -0.651 0.000 0.850 59 S CB 0.865 63.883 63.200 -0.303 0.000 1.059 59 S HN 0.155 nan 8.310 nan 0.000 0.455 60 E N 1.304 121.503 120.200 -0.002 0.000 2.459 60 E HA 0.203 4.553 4.350 -0.000 0.000 0.264 60 E C 0.611 177.188 176.600 -0.038 0.000 1.055 60 E CA 0.300 56.729 56.400 0.049 0.000 0.957 60 E CB 0.123 29.874 29.700 0.085 0.000 0.952 60 E HN 0.705 nan 8.360 nan 0.000 0.448 61 R N -1.366 119.106 120.500 -0.046 0.000 3.606 61 R HA -0.189 4.151 4.340 -0.000 0.000 0.439 61 R C -0.565 175.647 176.300 -0.146 0.000 0.585 61 R CA 1.001 57.052 56.100 -0.082 0.000 1.521 61 R CB -1.354 28.910 30.300 -0.061 0.000 2.112 61 R HN 0.317 nan 8.270 nan 0.000 0.375 62 V N 2.666 122.489 119.914 -0.153 0.000 2.311 62 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 62 V C 0.466 176.444 176.094 -0.194 0.000 1.022 62 V CA -0.485 61.700 62.300 -0.192 0.000 0.830 62 V CB 1.661 33.385 31.823 -0.165 0.000 1.012 62 V HN -0.010 nan 8.190 nan 0.000 0.452 63 V N 5.210 124.968 119.914 -0.260 0.000 2.439 63 V HA 0.618 4.738 4.120 -0.000 0.000 0.271 63 V C 0.640 176.729 176.094 -0.008 0.000 1.040 63 V CA 0.145 62.358 62.300 -0.144 0.000 1.002 63 V CB 0.891 32.624 31.823 -0.149 0.000 1.000 63 V HN 0.961 nan 8.190 nan 0.000 0.477 64 A N 5.505 128.286 122.820 -0.066 0.000 2.401 64 A HA 0.937 5.257 4.320 -0.000 0.000 0.310 64 A C -1.550 175.970 177.584 -0.105 0.000 1.075 64 A CA -0.514 51.531 52.037 0.012 0.000 0.746 64 A CB 1.427 20.397 19.000 -0.051 0.000 1.277 64 A HN 0.666 nan 8.150 nan 0.000 0.425 65 Y N 0.029 120.361 120.300 0.053 0.000 2.534 65 Y HA 0.570 5.120 4.550 -0.000 0.000 0.345 65 Y C 0.508 176.440 175.900 0.053 0.000 1.031 65 Y CA -0.462 57.675 58.100 0.061 0.000 1.022 65 Y CB 2.451 40.956 38.460 0.074 0.000 1.292 65 Y HN 0.840 nan 8.280 nan 0.000 0.459 66 S N 0.347 116.172 115.700 0.209 0.000 2.638 66 S HA 0.916 5.385 4.470 -0.000 0.000 0.298 66 S C -0.368 174.327 174.600 0.157 0.000 1.111 66 S CA -0.327 57.956 58.200 0.138 0.000 1.027 66 S CB 1.973 65.228 63.200 0.091 0.000 1.064 66 S HN 0.816 nan 8.310 nan 0.000 0.525 67 T N -2.183 112.445 114.554 0.124 0.000 2.865 67 T HA 0.560 4.909 4.350 -0.000 0.000 0.294 67 T C 0.717 175.490 174.700 0.121 0.000 1.119 67 T CA -0.108 62.071 62.100 0.132 0.000 1.007 67 T CB 1.066 69.996 68.868 0.104 0.000 1.225 67 T HN 0.888 nan 8.240 nan 0.000 0.515 68 T N -1.609 113.039 114.554 0.157 0.000 3.129 68 T HA 0.408 4.758 4.350 -0.000 0.000 0.251 68 T C 1.055 175.825 174.700 0.116 0.000 1.117 68 T CA 0.103 62.289 62.100 0.144 0.000 1.034 68 T CB -0.481 68.522 68.868 0.224 0.000 0.968 68 T HN 0.968 nan 8.240 nan 0.000 0.526 69 G N 1.465 110.323 108.800 0.096 0.000 2.568 69 G HA2 0.539 4.499 3.960 -0.000 0.000 0.293 69 G HA3 0.539 4.499 3.960 -0.000 0.000 0.293 69 G C 0.033 174.959 174.900 0.044 0.000 1.347 69 G CA -0.310 44.830 45.100 0.066 0.000 1.039 69 G HN 0.462 nan 8.290 nan 0.000 0.523 70 T N -2.056 112.513 114.554 0.026 0.000 2.824 70 T HA 0.385 4.734 4.350 -0.000 0.000 0.277 70 T C -1.719 172.975 174.700 -0.011 0.000 0.975 70 T CA -1.151 60.953 62.100 0.006 0.000 0.966 70 T CB 1.774 70.638 68.868 -0.008 0.000 1.054 70 T HN 0.107 nan 8.240 nan 0.000 0.533 71 P HA -0.032 nan 4.420 nan 0.000 0.215 71 P C 1.672 178.932 177.300 -0.068 0.000 1.153 71 P CA 1.609 64.684 63.100 -0.042 0.000 0.853 71 P CB -0.349 31.317 31.700 -0.055 0.000 0.788 72 A N -0.246 122.495 122.820 -0.131 0.000 1.933 72 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 72 A C 1.980 179.539 177.584 -0.042 0.000 1.175 72 A CA 1.988 53.941 52.037 -0.141 0.000 0.628 72 A CB -1.367 17.481 19.000 -0.254 0.000 0.814 72 A HN 0.102 nan 8.150 nan 0.000 0.444 73 D N -0.320 120.066 120.400 -0.023 0.000 2.117 73 D HA -0.124 4.515 4.640 -0.000 0.000 0.197 73 D C 2.052 178.355 176.300 0.005 0.000 0.987 73 D CA 1.418 55.418 54.000 -0.001 0.000 0.829 73 D CB -0.648 40.158 40.800 0.010 0.000 0.961 73 D HN 0.451 nan 8.370 nan 0.000 0.460 74 C N 0.430 119.734 119.300 0.008 0.000 2.413 74 C HA -0.097 4.362 4.460 -0.000 0.000 0.276 74 C C 2.967 177.968 174.990 0.019 0.000 1.248 74 C CA 0.279 59.309 59.018 0.019 0.000 1.742 74 C CB -0.861 26.895 27.740 0.026 0.000 2.017 74 C HN 0.173 nan 8.230 nan 0.000 0.481 75 V N 0.768 120.689 119.914 0.011 0.000 2.358 75 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 75 V C 2.421 178.539 176.094 0.039 0.000 1.047 75 V CA 1.826 64.137 62.300 0.019 0.000 1.035 75 V CB -0.583 31.240 31.823 -0.001 0.000 0.658 75 V HN 0.568 nan 8.190 nan 0.000 0.452 76 K N -0.129 120.288 120.400 0.029 0.000 2.026 76 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 76 K C 2.123 178.760 176.600 0.061 0.000 1.048 76 K CA 1.439 57.756 56.287 0.050 0.000 0.929 76 K CB -0.334 32.182 32.500 0.026 0.000 0.713 76 K HN 0.324 nan 8.250 nan 0.000 0.439 77 L N 0.441 121.674 121.223 0.018 0.000 2.046 77 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 77 L C 2.589 179.436 176.870 -0.038 0.000 1.077 77 L CA 1.201 56.030 54.840 -0.019 0.000 0.747 77 L CB -0.586 41.453 42.059 -0.033 0.000 0.896 77 L HN 0.238 nan 8.230 nan 0.000 0.432 78 A N -0.662 122.149 122.820 -0.014 0.000 1.883 78 A HA -0.307 4.012 4.320 -0.000 0.000 0.217 78 A C 2.206 179.767 177.584 -0.038 0.000 1.186 78 A CA 1.847 53.864 52.037 -0.034 0.000 0.624 78 A CB -0.985 18.021 19.000 0.011 0.000 0.822 78 A HN 0.478 nan 8.150 nan 0.000 0.444 79 Y N 1.267 121.507 120.300 -0.099 0.000 2.181 79 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 79 Y C 1.986 177.827 175.900 -0.099 0.000 1.146 79 Y CA 2.393 60.432 58.100 -0.101 0.000 1.164 79 Y CB -0.369 38.051 38.460 -0.066 0.000 0.982 79 Y HN 0.443 nan 8.280 nan 0.000 0.515 80 N N -1.036 117.612 118.700 -0.086 0.000 2.368 80 N HA -0.029 4.710 4.740 -0.000 0.000 0.176 80 N C 1.380 176.792 175.510 -0.163 0.000 1.021 80 N CA 1.385 54.336 53.050 -0.166 0.000 0.888 80 N CB 0.152 38.620 38.487 -0.033 0.000 0.995 80 N HN 0.362 nan 8.380 nan 0.000 0.437 81 V N -3.285 116.545 119.914 -0.140 0.000 3.605 81 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 81 V C 0.935 176.926 176.094 -0.173 0.000 1.386 81 V CA 0.089 62.302 62.300 -0.144 0.000 1.053 81 V CB 0.208 31.953 31.823 -0.130 0.000 0.857 81 V HN -0.017 nan 8.190 nan 0.000 0.436 82 V N -0.350 119.447 119.914 -0.194 0.000 3.090 82 V HA 0.297 4.416 4.120 -0.000 0.000 0.237 82 V C 1.756 177.726 176.094 -0.206 0.000 1.209 82 V CA 1.110 63.298 62.300 -0.187 0.000 1.209 82 V CB 0.326 32.023 31.823 -0.210 0.000 0.971 82 V HN 0.377 nan 8.190 nan 0.000 0.477 83 M N 0.303 119.713 119.600 -0.317 0.000 2.549 83 M HA 0.288 4.768 4.480 -0.000 0.000 0.273 83 M C 0.479 176.566 176.300 -0.356 0.000 1.213 83 M CA 0.086 55.104 55.300 -0.469 0.000 0.976 83 M CB 0.185 32.443 32.600 -0.569 0.000 1.457 83 M HN 0.232 nan 8.290 nan 0.000 0.485 84 D N 2.796 123.025 120.400 -0.284 0.000 2.792 84 D HA -0.216 4.423 4.640 -0.000 0.000 0.231 84 D C -0.235 175.855 176.300 -0.350 0.000 1.160 84 D CA 1.106 54.953 54.000 -0.255 0.000 0.697 84 D CB -0.453 40.248 40.800 -0.164 0.000 1.070 84 D HN 0.614 nan 8.370 nan 0.000 0.426 85 K N -1.855 118.185 120.400 -0.600 0.000 3.088 85 K HA -0.252 4.068 4.320 -0.000 0.000 0.273 85 K C 0.062 176.428 176.600 -0.390 0.000 1.111 85 K CA 1.169 56.865 56.287 -0.984 0.000 0.803 85 K CB -1.168 30.889 32.500 -0.737 0.000 1.226 85 K HN 0.400 nan 8.250 nan 0.000 0.485 86 R N 0.870 121.221 120.500 -0.249 0.000 2.352 86 R HA 0.347 4.687 4.340 -0.000 0.000 0.304 86 R C -0.990 175.258 176.300 -0.087 0.000 1.104 86 R CA -0.506 55.531 56.100 -0.104 0.000 0.991 86 R CB 1.558 31.793 30.300 -0.109 0.000 1.140 86 R HN -0.093 nan 8.270 nan 0.000 0.540 87 V N 2.444 122.367 119.914 0.015 0.000 2.483 87 V HA 0.186 4.306 4.120 -0.000 0.000 0.297 87 V C -0.037 176.047 176.094 -0.017 0.000 1.027 87 V CA -0.677 61.622 62.300 -0.002 0.000 0.855 87 V CB 1.944 33.809 31.823 0.070 0.000 0.995 87 V HN 0.665 nan 8.190 nan 0.000 0.424 88 D N 2.704 123.074 120.400 -0.051 0.000 2.301 88 D HA 0.206 4.846 4.640 -0.000 0.000 0.206 88 D C 0.080 176.281 176.300 -0.165 0.000 0.979 88 D CA 0.835 54.778 54.000 -0.095 0.000 0.874 88 D CB 1.405 42.151 40.800 -0.090 0.000 0.968 88 D HN 0.345 nan 8.370 nan 0.000 0.510 89 L N 0.235 121.378 121.223 -0.134 0.000 2.545 89 L HA 0.410 4.750 4.340 -0.000 0.000 0.258 89 L C -2.055 174.779 176.870 -0.060 0.000 0.942 89 L CA -0.546 54.202 54.840 -0.153 0.000 0.855 89 L CB 2.404 44.312 42.059 -0.253 0.000 1.374 89 L HN -0.253 nan 8.230 nan 0.000 0.411 90 I N 4.503 125.059 120.570 -0.024 0.000 2.465 90 I HA 0.660 4.830 4.170 -0.000 0.000 0.291 90 I C -1.048 175.088 176.117 0.033 0.000 1.014 90 I CA -0.932 60.374 61.300 0.011 0.000 1.093 90 I CB 2.110 40.119 38.000 0.015 0.000 1.267 90 I HN 0.310 nan 8.210 nan 0.000 0.431 91 V N 4.455 124.391 119.914 0.037 0.000 2.525 91 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 91 V C -0.277 175.842 176.094 0.042 0.000 1.034 91 V CA -0.541 61.788 62.300 0.047 0.000 0.863 91 V CB 1.772 33.625 31.823 0.049 0.000 0.999 91 V HN 0.739 nan 8.190 nan 0.000 0.423 92 S N 3.431 119.155 115.700 0.040 0.000 2.474 92 S HA 0.898 5.368 4.470 -0.000 0.000 0.321 92 S C 0.153 174.776 174.600 0.039 0.000 1.080 92 S CA 0.548 58.767 58.200 0.033 0.000 1.106 92 S CB 0.741 63.956 63.200 0.023 0.000 0.984 92 S HN 1.587 nan 8.310 nan 0.000 0.464 93 G N 2.464 111.286 108.800 0.037 0.000 2.339 93 G HA2 0.141 4.101 3.960 -0.000 0.000 0.275 93 G HA3 0.141 4.101 3.960 -0.000 0.000 0.275 93 G C -1.509 173.411 174.900 0.033 0.000 1.323 93 G CA -0.419 44.712 45.100 0.051 0.000 0.927 93 G HN 0.818 nan 8.290 nan 0.000 0.486 94 V N 1.506 121.452 119.914 0.053 0.000 2.455 94 V HA 0.368 4.488 4.120 -0.000 0.000 0.273 94 V C 0.763 176.979 176.094 0.202 0.000 1.045 94 V CA -0.313 62.077 62.300 0.150 0.000 0.976 94 V CB 0.906 32.891 31.823 0.269 0.000 0.993 94 V HN 0.739 nan 8.190 nan 0.000 0.475 95 N N 3.899 122.707 118.700 0.181 0.000 2.518 95 N HA 0.118 4.858 4.740 -0.000 0.000 0.266 95 N C 0.157 175.852 175.510 0.308 0.000 1.196 95 N CA -0.215 52.956 53.050 0.202 0.000 0.947 95 N CB 0.572 39.137 38.487 0.130 0.000 1.098 95 N HN 0.647 nan 8.380 nan 0.000 0.450 96 R N 2.680 123.389 120.500 0.349 0.000 2.248 96 R HA 0.453 4.793 4.340 -0.000 0.000 0.337 96 R C -0.493 175.988 176.300 0.301 0.000 1.106 96 R CA 0.176 56.469 56.100 0.321 0.000 0.959 96 R CB -0.755 29.747 30.300 0.337 0.000 1.075 96 R HN 0.791 nan 8.270 nan 0.000 0.480 97 G N 4.613 113.537 108.800 0.207 0.000 2.525 97 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 97 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 97 G C -3.117 171.861 174.900 0.130 0.000 1.285 97 G CA -1.056 44.183 45.100 0.231 0.000 0.849 97 G HN 0.453 nan 8.290 nan 0.000 0.653 98 P HA 0.314 nan 4.420 nan 0.000 0.274 98 P C -0.486 176.856 177.300 0.070 0.000 1.237 98 P CA -0.334 62.812 63.100 0.077 0.000 0.793 98 P CB 0.921 32.669 31.700 0.081 0.000 0.977 99 N N 1.085 119.815 118.700 0.049 0.000 2.675 99 N HA 0.352 5.091 4.740 -0.000 0.000 0.254 99 N C -0.590 174.940 175.510 0.033 0.000 1.224 99 N CA -0.213 52.852 53.050 0.025 0.000 0.777 99 N CB 0.623 39.115 38.487 0.008 0.000 1.256 99 N HN 0.351 nan 8.380 nan 0.000 0.531 100 M N 0.167 119.800 119.600 0.056 0.000 2.667 100 M HA 0.631 5.110 4.480 -0.000 0.000 0.286 100 M C 0.798 177.146 176.300 0.080 0.000 1.270 100 M CA -0.725 54.619 55.300 0.072 0.000 0.826 100 M CB 1.818 34.479 32.600 0.102 0.000 1.743 100 M HN 0.468 nan 8.290 nan 0.000 0.460 101 G N 0.851 109.707 108.800 0.094 0.000 2.578 101 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.275 101 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.275 101 G C 0.320 175.267 174.900 0.079 0.000 1.271 101 G CA 0.427 45.582 45.100 0.092 0.000 0.941 101 G HN 0.771 nan 8.290 nan 0.000 0.564 102 M N 0.289 119.943 119.600 0.090 0.000 2.460 102 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 102 M C 1.717 178.079 176.300 0.103 0.000 1.071 102 M CA 1.551 56.913 55.300 0.103 0.000 1.096 102 M CB -0.324 32.349 32.600 0.122 0.000 1.408 102 M HN 0.453 nan 8.290 nan 0.000 0.463 103 D N 1.114 121.574 120.400 0.100 0.000 2.309 103 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 103 D C 1.813 177.916 176.300 -0.328 0.000 0.968 103 D CA 0.974 54.932 54.000 -0.070 0.000 0.882 103 D CB -0.356 40.480 40.800 0.060 0.000 0.918 103 D HN 0.594 nan 8.370 nan 0.000 0.503 104 I N -2.225 118.282 120.570 -0.105 0.000 2.567 104 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 104 I C 1.560 177.636 176.117 -0.068 0.000 1.184 104 I CA 0.772 62.021 61.300 -0.084 0.000 1.451 104 I CB -0.215 37.784 38.000 -0.001 0.000 1.089 104 I HN -0.155 nan 8.210 nan 0.000 0.441 105 L N 1.930 123.135 121.223 -0.029 0.000 2.201 105 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 105 L C 2.629 179.545 176.870 0.076 0.000 1.105 105 L CA 1.622 56.490 54.840 0.047 0.000 0.775 105 L CB -1.103 41.012 42.059 0.094 0.000 0.913 105 L HN 0.573 nan 8.230 nan 0.000 0.440 106 H N -3.576 115.528 119.070 0.057 0.000 2.594 106 H HA 0.266 4.822 4.556 -0.000 0.000 0.279 106 H C 0.679 176.026 175.328 0.033 0.000 1.042 106 H CA 0.004 56.077 56.048 0.041 0.000 1.177 106 H CB 0.181 29.958 29.762 0.026 0.000 1.524 106 H HN 0.141 nan 8.280 nan 0.000 0.537 107 S N 0.951 116.568 115.700 -0.138 0.000 2.481 107 S HA 0.261 4.731 4.470 -0.000 0.000 0.276 107 S C 1.514 176.109 174.600 -0.009 0.000 1.247 107 S CA -0.057 58.096 58.200 -0.078 0.000 1.053 107 S CB 0.812 63.948 63.200 -0.107 0.000 0.925 107 S HN 0.545 nan 8.310 nan 0.000 0.491 108 G N 3.795 112.603 108.800 0.014 0.000 2.408 108 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 108 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 108 G C 1.305 176.196 174.900 -0.014 0.000 1.150 108 G CA 1.131 46.230 45.100 -0.002 0.000 0.776 108 G HN 0.712 nan 8.290 nan 0.000 0.542 109 T N 0.936 115.493 114.554 0.005 0.000 2.708 109 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 109 T C 2.537 177.239 174.700 0.003 0.000 1.037 109 T CA 1.345 63.452 62.100 0.011 0.000 1.146 109 T CB -0.300 68.587 68.868 0.031 0.000 0.865 109 T HN 0.054 nan 8.240 nan 0.000 0.435 110 V N 1.264 121.179 119.914 0.002 0.000 2.427 110 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 110 V C 2.703 178.802 176.094 0.008 0.000 1.051 110 V CA 1.844 64.152 62.300 0.014 0.000 1.048 110 V CB -0.750 31.083 31.823 0.017 0.000 0.666 110 V HN 0.509 nan 8.190 nan 0.000 0.456 111 S N 0.432 116.109 115.700 -0.037 0.000 2.383 111 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 111 S C 2.074 176.538 174.600 -0.226 0.000 1.030 111 S CA 1.754 59.852 58.200 -0.169 0.000 1.002 111 S CB -0.537 62.496 63.200 -0.279 0.000 0.829 111 S HN 0.641 nan 8.310 nan 0.000 0.467 112 G N 0.667 109.396 108.800 -0.118 0.000 2.421 112 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 112 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 112 G C 1.689 176.574 174.900 -0.024 0.000 1.171 112 G CA 0.894 45.948 45.100 -0.077 0.000 0.775 112 G HN 0.691 nan 8.290 nan 0.000 0.543 113 A N 0.086 122.910 122.820 0.007 0.000 1.930 113 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 113 A C 2.305 179.931 177.584 0.070 0.000 1.175 113 A CA 2.103 54.165 52.037 0.041 0.000 0.627 113 A CB -0.328 18.703 19.000 0.051 0.000 0.815 113 A HN 0.380 nan 8.150 nan 0.000 0.443 114 M N -0.236 119.418 119.600 0.090 0.000 2.229 114 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 114 M C 1.696 178.122 176.300 0.211 0.000 1.063 114 M CA 2.051 57.449 55.300 0.163 0.000 1.114 114 M CB -0.323 32.415 32.600 0.231 0.000 1.387 114 M HN 0.449 nan 8.290 nan 0.000 0.420 115 E N -0.575 119.738 120.200 0.188 0.000 2.106 115 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 115 E C 1.945 178.582 176.600 0.062 0.000 0.984 115 E CA 1.704 58.205 56.400 0.167 0.000 0.806 115 E CB -0.843 28.894 29.700 0.063 0.000 0.750 115 E HN 0.534 nan 8.360 nan 0.000 0.458 116 G N 0.212 109.036 108.800 0.040 0.000 2.408 116 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.217 116 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.217 116 G C 1.696 176.620 174.900 0.040 0.000 1.150 116 G CA 0.906 46.010 45.100 0.007 0.000 0.776 116 G HN 0.433 nan 8.290 nan 0.000 0.542 117 A N 0.644 123.521 122.820 0.095 0.000 1.933 117 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 117 A C 2.437 180.148 177.584 0.212 0.000 1.175 117 A CA 1.687 53.818 52.037 0.156 0.000 0.628 117 A CB -0.350 18.756 19.000 0.178 0.000 0.814 117 A HN 0.377 nan 8.150 nan 0.000 0.444 118 M N -1.097 118.575 119.600 0.118 0.000 2.159 118 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 118 M C 1.828 178.210 176.300 0.136 0.000 1.063 118 M CA 1.425 56.764 55.300 0.065 0.000 1.110 118 M CB -0.354 32.221 32.600 -0.042 0.000 1.374 118 M HN 0.382 nan 8.290 nan 0.000 0.411 119 M N -0.475 119.155 119.600 0.050 0.000 2.561 119 M HA 0.065 4.545 4.480 -0.000 0.000 0.238 119 M C 0.227 176.514 176.300 -0.022 0.000 1.131 119 M CA 0.047 55.317 55.300 -0.050 0.000 1.046 119 M CB -0.415 32.026 32.600 -0.265 0.000 1.532 119 M HN 0.258 nan 8.290 nan 0.000 0.497 120 N N 1.903 120.654 118.700 0.084 0.000 2.756 120 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 120 N C -1.411 174.044 175.510 -0.093 0.000 1.062 120 N CA 0.544 53.546 53.050 -0.080 0.000 0.696 120 N CB -1.154 37.149 38.487 -0.307 0.000 0.946 120 N HN 0.466 nan 8.380 nan 0.000 0.548 121 I N 0.210 120.751 120.570 -0.048 0.000 2.433 121 I HA 0.389 4.558 4.170 -0.000 0.000 0.292 121 I C -1.994 174.120 176.117 -0.004 0.000 1.001 121 I CA -2.282 58.989 61.300 -0.049 0.000 1.119 121 I CB 1.943 39.900 38.000 -0.071 0.000 1.289 121 I HN -0.052 nan 8.210 nan 0.000 0.438 122 P HA 0.026 nan 4.420 nan 0.000 0.261 122 P C -1.069 176.267 177.300 0.060 0.000 1.183 122 P CA 0.493 63.627 63.100 0.058 0.000 0.761 122 P CB 0.452 32.101 31.700 -0.085 0.000 0.785 123 S N 2.687 118.469 115.700 0.136 0.000 2.549 123 S HA 0.679 5.149 4.470 -0.000 0.000 0.280 123 S C -0.526 174.160 174.600 0.144 0.000 1.109 123 S CA -0.558 57.709 58.200 0.112 0.000 0.905 123 S CB 1.196 64.446 63.200 0.083 0.000 1.081 123 S HN 0.232 nan 8.310 nan 0.000 0.477 124 I N 1.457 122.094 120.570 0.112 0.000 2.619 124 I HA 0.643 4.813 4.170 -0.000 0.000 0.292 124 I C -0.544 175.608 176.117 0.059 0.000 1.100 124 I CA -0.824 60.532 61.300 0.092 0.000 1.043 124 I CB 1.996 40.063 38.000 0.113 0.000 1.239 124 I HN 0.721 nan 8.210 nan 0.000 0.420 125 A N 7.157 130.001 122.820 0.040 0.000 2.303 125 A HA 0.832 5.152 4.320 -0.000 0.000 0.320 125 A C -1.010 176.587 177.584 0.020 0.000 1.192 125 A CA -0.471 51.585 52.037 0.033 0.000 0.821 125 A CB 1.137 20.155 19.000 0.030 0.000 1.188 125 A HN 0.737 nan 8.150 nan 0.000 0.492 126 I N 1.900 122.489 120.570 0.032 0.000 2.498 126 I HA 0.602 4.772 4.170 -0.000 0.000 0.290 126 I C -0.764 175.383 176.117 0.049 0.000 1.032 126 I CA -0.050 61.267 61.300 0.028 0.000 1.073 126 I CB 1.970 39.999 38.000 0.047 0.000 1.251 126 I HN 0.551 nan 8.210 nan 0.000 0.426 127 S N 4.271 119.990 115.700 0.032 0.000 2.548 127 S HA 0.376 4.846 4.470 -0.000 0.000 0.286 127 S C -0.773 173.842 174.600 0.025 0.000 1.098 127 S CA -0.569 57.663 58.200 0.054 0.000 0.930 127 S CB 1.873 65.102 63.200 0.049 0.000 1.070 127 S HN 0.620 nan 8.310 nan 0.000 0.480 128 S N 1.745 117.465 115.700 0.033 0.000 2.411 128 S HA 0.431 4.901 4.470 -0.000 0.000 0.294 128 S C 0.861 175.443 174.600 -0.029 0.000 1.115 128 S CA -0.705 57.468 58.200 -0.044 0.000 1.071 128 S CB 0.276 63.380 63.200 -0.159 0.000 0.967 128 S HN 0.859 nan 8.310 nan 0.000 0.488 129 A N 4.831 127.633 122.820 -0.030 0.000 2.207 129 A HA 0.098 4.417 4.320 -0.000 0.000 0.205 129 A C 0.774 178.367 177.584 0.015 0.000 1.310 129 A CA 0.266 52.305 52.037 0.003 0.000 0.926 129 A CB -0.629 18.369 19.000 -0.003 0.000 0.778 129 A HN 0.727 nan 8.150 nan 0.000 0.497 130 N N -0.908 117.788 118.700 -0.007 0.000 2.607 130 N HA 0.125 4.864 4.740 -0.000 0.000 0.271 130 N C -0.032 175.483 175.510 0.010 0.000 1.142 130 N CA -0.486 52.566 53.050 0.005 0.000 0.810 130 N CB 0.566 39.026 38.487 -0.045 0.000 1.306 130 N HN 0.235 nan 8.380 nan 0.000 0.536 131 Y N 2.844 123.127 120.300 -0.027 0.000 2.128 131 Y HA -0.158 4.391 4.550 -0.001 0.000 0.284 131 Y C 2.117 178.002 175.900 -0.025 0.000 1.154 131 Y CA 2.278 60.369 58.100 -0.015 0.000 1.149 131 Y CB 0.260 38.726 38.460 0.009 0.000 0.976 131 Y HN 0.665 nan 8.280 nan 0.000 0.505 132 E N -0.472 119.744 120.200 0.027 0.000 2.051 132 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 132 E C 0.146 176.670 176.600 -0.127 0.000 0.991 132 E CA 1.402 57.770 56.400 -0.053 0.000 0.799 132 E CB -0.122 29.598 29.700 0.034 0.000 0.748 132 E HN 0.301 nan 8.360 nan 0.000 0.449 133 S N 2.308 117.941 115.700 -0.111 0.000 2.060 133 S HA 0.286 4.755 4.470 -0.000 0.000 0.156 133 S C -2.513 171.968 174.600 -0.199 0.000 1.690 133 S CA -1.140 56.979 58.200 -0.135 0.000 1.238 133 S CB 1.520 64.668 63.200 -0.085 0.000 1.150 133 S HN 0.221 nan 8.310 nan 0.000 0.437 134 P HA 0.252 nan 4.420 nan 0.000 0.272 134 P C -0.841 176.130 177.300 -0.547 0.000 1.230 134 P CA -0.097 62.688 63.100 -0.524 0.000 0.788 134 P CB 0.713 31.875 31.700 -0.895 0.000 0.949 135 D N 0.979 121.075 120.400 -0.506 0.000 2.443 135 D HA 0.217 4.856 4.640 -0.000 0.000 0.281 135 D C 0.679 176.842 176.300 -0.229 0.000 1.210 135 D CA -0.662 53.162 54.000 -0.293 0.000 0.875 135 D CB -0.478 40.234 40.800 -0.146 0.000 1.125 135 D HN 0.092 nan 8.370 nan 0.000 0.503 136 F N 0.760 120.709 119.950 -0.001 0.000 2.069 136 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 136 F C 2.392 178.203 175.800 0.019 0.000 1.113 136 F CA 0.993 58.998 58.000 0.008 0.000 1.214 136 F CB 0.032 39.033 39.000 0.001 0.000 0.978 136 F HN 0.330 nan 8.300 nan 0.000 0.474 137 E N 0.497 120.817 120.200 0.199 0.000 2.077 137 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 137 E C 2.535 179.196 176.600 0.102 0.000 0.989 137 E CA 1.119 57.596 56.400 0.128 0.000 0.800 137 E CB -0.492 29.263 29.700 0.092 0.000 0.746 137 E HN 0.379 nan 8.360 nan 0.000 0.452 138 G N 0.656 109.500 108.800 0.073 0.000 2.440 138 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 138 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 138 G C 1.635 176.599 174.900 0.107 0.000 1.154 138 G CA 0.981 46.122 45.100 0.069 0.000 0.767 138 G HN 0.419 nan 8.290 nan 0.000 0.552 139 A N 1.054 123.931 122.820 0.095 0.000 1.898 139 A HA 0.342 4.662 4.320 -0.000 0.000 0.216 139 A C 2.803 180.497 177.584 0.183 0.000 1.181 139 A CA 2.117 54.228 52.037 0.122 0.000 0.620 139 A CB -0.721 18.333 19.000 0.090 0.000 0.819 139 A HN 0.752 nan 8.150 nan 0.000 0.442 140 A N -0.455 122.457 122.820 0.153 0.000 1.930 140 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 140 A C 2.200 179.854 177.584 0.118 0.000 1.175 140 A CA 1.338 53.453 52.037 0.131 0.000 0.627 140 A CB -0.416 18.650 19.000 0.110 0.000 0.815 140 A HN 0.373 nan 8.150 nan 0.000 0.443 141 R N -1.338 119.233 120.500 0.119 0.000 2.096 141 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 141 R C 1.909 178.266 176.300 0.095 0.000 1.127 141 R CA 1.466 57.624 56.100 0.096 0.000 0.968 141 R CB -1.194 29.163 30.300 0.095 0.000 0.861 141 R HN 0.662 nan 8.270 nan 0.000 0.440 142 F N 1.486 121.457 119.950 0.036 0.000 2.102 142 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 142 F C 2.092 177.916 175.800 0.040 0.000 1.105 142 F CA 1.128 59.144 58.000 0.027 0.000 1.239 142 F CB -0.437 38.555 39.000 -0.014 0.000 0.991 142 F HN -0.055 nan 8.300 nan 0.000 0.474 143 L N 0.569 121.780 121.223 -0.019 0.000 2.042 143 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 143 L C 2.216 179.052 176.870 -0.056 0.000 1.076 143 L CA 1.621 56.431 54.840 -0.050 0.000 0.749 143 L CB -0.980 41.136 42.059 0.094 0.000 0.893 143 L HN 0.186 nan 8.230 nan 0.000 0.432 144 I N -0.178 120.381 120.570 -0.018 0.000 2.127 144 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 144 I C 2.220 178.313 176.117 -0.039 0.000 1.075 144 I CA 1.438 62.746 61.300 0.012 0.000 1.334 144 I CB -1.573 36.450 38.000 0.037 0.000 1.040 144 I HN 0.305 nan 8.210 nan 0.000 0.405 145 D N 0.306 120.642 120.400 -0.107 0.000 2.117 145 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 145 D C 2.075 178.254 176.300 -0.202 0.000 0.987 145 D CA 0.967 54.892 54.000 -0.125 0.000 0.829 145 D CB -0.479 40.251 40.800 -0.116 0.000 0.961 145 D HN 0.268 nan 8.370 nan 0.000 0.460 146 F N 1.434 121.033 119.950 -0.585 0.000 2.102 146 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 146 F C 2.088 177.719 175.800 -0.280 0.000 1.105 146 F CA 1.085 58.698 58.000 -0.645 0.000 1.239 146 F CB -0.362 38.059 39.000 -0.965 0.000 0.991 146 F HN -0.110 nan 8.300 nan 0.000 0.474 147 L N 0.108 121.232 121.223 -0.165 0.000 2.127 147 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 147 L C 2.164 178.992 176.870 -0.070 0.000 1.089 147 L CA 1.553 56.357 54.840 -0.060 0.000 0.757 147 L CB -0.709 41.418 42.059 0.114 0.000 0.899 147 L HN 0.121 nan 8.230 nan 0.000 0.434 148 K N -0.135 120.217 120.400 -0.080 0.000 2.486 148 K HA -0.034 4.285 4.320 -0.000 0.000 0.194 148 K C 0.861 177.411 176.600 -0.083 0.000 1.033 148 K CA 0.593 56.855 56.287 -0.042 0.000 1.004 148 K CB 0.187 32.679 32.500 -0.013 0.000 0.798 148 K HN 0.405 nan 8.250 nan 0.000 0.495 149 E N -0.386 119.702 120.200 -0.188 0.000 2.660 149 E HA 0.087 4.436 4.350 -0.000 0.000 0.216 149 E C -0.996 175.444 176.600 -0.266 0.000 0.986 149 E CA -0.279 56.026 56.400 -0.159 0.000 1.037 149 E CB 0.512 30.179 29.700 -0.054 0.000 1.041 149 E HN 0.001 nan 8.360 nan 0.000 0.480 150 F N 1.935 121.503 119.950 -0.636 0.000 2.467 150 F HA 0.295 4.822 4.527 -0.000 0.000 0.336 150 F C -0.726 174.770 175.800 -0.507 0.000 1.123 150 F CA -1.461 56.087 58.000 -0.752 0.000 0.964 150 F CB 1.346 39.470 39.000 -1.461 0.000 1.136 150 F HN -0.268 nan 8.300 nan 0.000 0.447 151 D N 5.402 125.118 120.400 -1.141 0.000 2.380 151 D HA 0.099 4.738 4.640 -0.000 0.000 0.230 151 D C 0.642 176.325 176.300 -1.028 0.000 1.154 151 D CA -0.016 53.525 54.000 -0.765 0.000 0.859 151 D CB 0.156 40.671 40.800 -0.474 0.000 1.045 151 D HN 0.482 nan 8.370 nan 0.000 0.495 152 F N 1.547 121.226 119.950 -0.452 0.000 2.546 152 F HA -0.139 4.389 4.527 0.001 0.000 0.298 152 F C 2.599 178.312 175.800 -0.146 0.000 1.120 152 F CA 0.761 58.645 58.000 -0.192 0.000 1.456 152 F CB -0.046 38.960 39.000 0.010 0.000 1.088 152 F HN 0.388 nan 8.300 nan 0.000 0.572 153 S N -0.349 115.318 115.700 -0.054 0.000 2.481 153 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 153 S C 1.633 176.186 174.600 -0.077 0.000 0.996 153 S CA 0.621 58.798 58.200 -0.038 0.000 0.942 153 S CB -0.626 62.543 63.200 -0.053 0.000 0.768 153 S HN 0.472 nan 8.310 nan 0.000 0.520 154 L N 0.446 121.557 121.223 -0.186 0.000 2.558 154 L HA 0.346 4.686 4.340 -0.000 0.000 0.225 154 L C 0.411 177.260 176.870 -0.035 0.000 1.128 154 L CA -0.078 54.664 54.840 -0.163 0.000 0.868 154 L CB -0.094 41.789 42.059 -0.293 0.000 1.006 154 L HN 0.309 nan 8.230 nan 0.000 0.454 155 L N 1.047 122.305 121.223 0.058 0.000 2.282 155 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 155 L C -0.122 176.822 176.870 0.123 0.000 1.075 155 L CA -0.359 54.597 54.840 0.193 0.000 0.839 155 L CB 0.019 42.309 42.059 0.384 0.000 1.219 155 L HN -0.065 nan 8.230 nan 0.000 0.434 156 D N 6.256 126.711 120.400 0.091 0.000 2.370 156 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 156 D C -2.221 174.126 176.300 0.078 0.000 1.228 156 D CA -0.777 53.268 54.000 0.075 0.000 0.884 156 D CB 0.073 40.925 40.800 0.087 0.000 1.201 156 D HN 0.381 nan 8.370 nan 0.000 0.456 157 P HA 0.017 nan 4.420 nan 0.000 0.267 157 P C 0.025 177.346 177.300 0.035 0.000 1.200 157 P CA 0.104 63.102 63.100 -0.169 0.000 0.772 157 P CB 0.114 31.638 31.700 -0.294 0.000 0.855 158 F N -1.774 118.276 119.950 0.167 0.000 3.069 158 F HA -0.253 4.273 4.527 -0.000 0.000 0.285 158 F C 0.409 176.356 175.800 0.244 0.000 0.827 158 F CA 0.538 58.657 58.000 0.200 0.000 1.108 158 F CB -2.512 36.679 39.000 0.318 0.000 1.252 158 F HN 0.205 nan 8.300 nan 0.000 0.483 159 T N 1.351 116.094 114.554 0.315 0.000 2.885 159 T HA 0.803 5.152 4.350 -0.000 0.000 0.285 159 T C 0.081 174.907 174.700 0.209 0.000 1.019 159 T CA -0.583 61.682 62.100 0.275 0.000 1.010 159 T CB 2.221 71.215 68.868 0.209 0.000 1.022 159 T HN 0.284 nan 8.240 nan 0.000 0.466 160 M N 1.131 120.840 119.600 0.181 0.000 2.691 160 M HA 0.734 5.213 4.480 -0.000 0.000 0.293 160 M C -1.795 174.577 176.300 0.118 0.000 1.259 160 M CA -1.148 54.245 55.300 0.154 0.000 0.827 160 M CB 1.565 34.244 32.600 0.133 0.000 1.753 160 M HN 0.276 nan 8.290 nan 0.000 0.465 161 L N 1.756 123.036 121.223 0.094 0.000 2.305 161 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 161 L C -0.616 176.264 176.870 0.017 0.000 1.013 161 L CA -0.414 54.448 54.840 0.037 0.000 0.819 161 L CB 1.489 43.525 42.059 -0.038 0.000 1.227 161 L HN 0.830 nan 8.230 nan 0.000 0.417 162 N N 5.103 123.811 118.700 0.014 0.000 2.462 162 N HA 0.430 5.170 4.740 -0.000 0.000 0.242 162 N C -1.099 174.391 175.510 -0.034 0.000 1.010 162 N CA -0.465 52.589 53.050 0.006 0.000 0.939 162 N CB 0.855 39.357 38.487 0.025 0.000 1.127 162 N HN 0.514 nan 8.380 nan 0.000 0.509 163 I N 2.471 123.005 120.570 -0.061 0.000 2.377 163 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 163 I C -0.693 175.368 176.117 -0.094 0.000 0.987 163 I CA -0.831 60.398 61.300 -0.118 0.000 1.185 163 I CB 1.633 39.528 38.000 -0.176 0.000 1.341 163 I HN 0.468 nan 8.210 nan 0.000 0.455 164 N N 4.754 123.384 118.700 -0.117 0.000 2.442 164 N HA 0.418 5.158 4.740 -0.000 0.000 0.274 164 N C -1.176 174.237 175.510 -0.162 0.000 1.002 164 N CA -0.397 52.599 53.050 -0.090 0.000 0.910 164 N CB 2.295 40.760 38.487 -0.037 0.000 1.244 164 N HN 0.184 nan 8.380 nan 0.000 0.492 165 V N 3.996 123.810 119.914 -0.167 0.000 2.370 165 V HA 0.453 4.573 4.120 -0.000 0.000 0.279 165 V C -1.887 174.123 176.094 -0.141 0.000 1.029 165 V CA -1.748 60.413 62.300 -0.231 0.000 0.870 165 V CB 1.169 32.852 31.823 -0.234 0.000 0.984 165 V HN 0.579 nan 8.190 nan 0.000 0.451 166 P HA 0.103 nan 4.420 nan 0.000 0.268 166 P C 0.501 177.751 177.300 -0.083 0.000 1.205 166 P CA 0.014 63.066 63.100 -0.080 0.000 0.771 166 P CB 1.357 33.018 31.700 -0.065 0.000 0.858 167 A N 4.075 126.853 122.820 -0.071 0.000 1.898 167 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 167 A C 1.745 179.291 177.584 -0.064 0.000 1.181 167 A CA 1.721 53.710 52.037 -0.080 0.000 0.620 167 A CB -1.436 17.513 19.000 -0.086 0.000 0.819 167 A HN 0.635 nan 8.150 nan 0.000 0.442 168 G N -0.351 108.418 108.800 -0.052 0.000 2.466 168 G HA2 0.157 4.117 3.960 -0.000 0.000 0.204 168 G HA3 0.157 4.117 3.960 -0.000 0.000 0.204 168 G C 0.177 175.049 174.900 -0.046 0.000 1.600 168 G CA 0.183 45.257 45.100 -0.043 0.000 1.038 168 G HN 0.522 nan 8.290 nan 0.000 0.515 169 E N -0.317 119.855 120.200 -0.047 0.000 2.200 169 E HA 0.284 4.634 4.350 -0.000 0.000 0.283 169 E C -0.250 176.301 176.600 -0.082 0.000 1.015 169 E CA -0.433 55.937 56.400 -0.051 0.000 0.819 169 E CB 0.592 30.263 29.700 -0.047 0.000 1.081 169 E HN 0.214 nan 8.360 nan 0.000 0.397 170 I N 5.768 126.294 120.570 -0.074 0.000 2.436 170 I HA 0.012 4.182 4.170 -0.000 0.000 0.289 170 I C 1.208 177.226 176.117 -0.165 0.000 1.083 170 I CA 0.137 61.371 61.300 -0.110 0.000 1.372 170 I CB 0.700 38.677 38.000 -0.038 0.000 1.408 170 I HN 0.532 nan 8.210 nan 0.000 0.516 171 K N 4.474 124.664 120.400 -0.349 0.000 2.365 171 K HA 0.242 4.561 4.320 -0.000 0.000 0.197 171 K C 0.859 177.148 176.600 -0.518 0.000 1.042 171 K CA 0.151 56.142 56.287 -0.493 0.000 0.987 171 K CB 0.342 32.360 32.500 -0.804 0.000 0.779 171 K HN 0.927 nan 8.250 nan 0.000 0.484 172 G N 0.606 109.146 108.800 -0.434 0.000 2.345 172 G HA2 0.110 4.070 3.960 -0.000 0.000 0.285 172 G HA3 0.110 4.070 3.960 -0.000 0.000 0.285 172 G C -2.113 172.831 174.900 0.072 0.000 1.297 172 G CA -0.876 44.122 45.100 -0.169 0.000 0.875 172 G HN 0.157 nan 8.290 nan 0.000 0.506 173 W N -0.245 121.129 121.300 0.124 0.000 3.033 173 W HA 0.892 5.553 4.660 0.001 0.000 0.336 173 W C -0.886 175.630 176.519 -0.006 0.000 1.173 173 W CA -1.184 56.184 57.345 0.037 0.000 1.185 173 W CB 1.387 30.861 29.460 0.024 0.000 1.425 173 W HN 0.592 nan 8.180 nan 0.000 0.536 174 R N 1.449 122.044 120.500 0.159 0.000 2.673 174 R HA 0.453 4.793 4.340 -0.000 0.000 0.281 174 R C -1.467 174.826 176.300 -0.011 0.000 0.991 174 R CA -1.175 54.926 56.100 0.002 0.000 0.896 174 R CB 2.457 32.720 30.300 -0.062 0.000 1.201 174 R HN 0.511 nan 8.270 nan 0.000 0.457 175 F N 1.691 121.771 119.950 0.217 0.000 2.444 175 F HA 0.182 4.708 4.527 -0.002 0.000 0.360 175 F C 1.338 177.181 175.800 0.071 0.000 1.106 175 F CA 0.154 58.254 58.000 0.167 0.000 1.170 175 F CB 1.225 40.343 39.000 0.197 0.000 1.113 175 F HN 0.417 nan 8.300 nan 0.000 0.521 176 T N 1.633 116.308 114.554 0.202 0.000 2.927 176 T HA 0.674 5.024 4.350 -0.000 0.000 0.286 176 T C -0.421 174.328 174.700 0.082 0.000 1.040 176 T CA -1.258 60.898 62.100 0.093 0.000 1.010 176 T CB 1.972 70.856 68.868 0.026 0.000 1.177 176 T HN 0.660 nan 8.240 nan 0.000 0.546 177 R N 0.385 120.909 120.500 0.039 0.000 2.787 177 R HA 0.496 4.836 4.340 -0.000 0.000 0.271 177 R C -0.331 175.988 176.300 0.031 0.000 0.993 177 R CA -0.959 55.163 56.100 0.035 0.000 0.993 177 R CB 1.278 31.592 30.300 0.024 0.000 1.155 177 R HN 0.786 nan 8.270 nan 0.000 0.486 178 Q N 1.896 121.721 119.800 0.043 0.000 2.330 178 Q HA 0.065 4.405 4.340 -0.000 0.000 0.279 178 Q C -0.478 175.557 176.000 0.058 0.000 1.024 178 Q CA 0.023 55.859 55.803 0.055 0.000 0.900 178 Q CB 0.861 29.637 28.738 0.064 0.000 1.221 178 Q HN 0.804 nan 8.270 nan 0.000 0.396 179 S N 3.113 118.865 115.700 0.085 0.000 2.713 179 S HA 0.363 4.832 4.470 -0.000 0.000 0.277 179 S C 0.324 174.995 174.600 0.118 0.000 1.168 179 S CA -0.656 57.616 58.200 0.119 0.000 0.994 179 S CB 0.967 64.325 63.200 0.263 0.000 1.054 179 S HN 0.832 nan 8.310 nan 0.000 0.555 180 R N -0.399 120.175 120.500 0.122 0.000 2.515 180 R HA 0.317 4.656 4.340 -0.000 0.000 0.294 180 R C 0.408 176.734 176.300 0.043 0.000 1.021 180 R CA -0.603 55.544 56.100 0.078 0.000 1.081 180 R CB -0.196 30.141 30.300 0.062 0.000 1.263 180 R HN 0.566 nan 8.270 nan 0.000 0.557 181 R N 2.579 123.104 120.500 0.043 0.000 2.502 181 R HA -0.003 4.337 4.340 -0.000 0.000 0.292 181 R C -0.310 175.917 176.300 -0.121 0.000 0.998 181 R CA 0.423 56.436 56.100 -0.144 0.000 1.056 181 R CB 0.462 30.618 30.300 -0.241 0.000 0.939 181 R HN 0.526 nan 8.270 nan 0.000 0.411 182 R N 2.624 122.991 120.500 -0.221 0.000 3.015 182 R HA 0.457 4.797 4.340 -0.000 0.000 0.258 182 R C -1.495 174.617 176.300 -0.313 0.000 1.172 182 R CA -1.072 54.975 56.100 -0.089 0.000 1.003 182 R CB 0.882 31.206 30.300 0.039 0.000 1.326 182 R HN 0.380 nan 8.270 nan 0.000 0.449 183 W N -0.066 121.234 121.300 -0.001 0.000 2.936 183 W HA 0.380 5.040 4.660 -0.000 0.000 0.338 183 W C -0.586 175.935 176.519 0.003 0.000 1.121 183 W CA -0.664 56.675 57.345 -0.011 0.000 1.209 183 W CB 1.587 31.030 29.460 -0.029 0.000 1.420 183 W HN 0.554 nan 8.180 nan 0.000 0.516 184 N N 2.337 121.189 118.700 0.254 0.000 2.767 184 N HA 0.078 4.817 4.740 -0.000 0.000 0.238 184 N C -0.612 175.045 175.510 0.245 0.000 1.083 184 N CA 0.061 53.225 53.050 0.189 0.000 0.964 184 N CB -0.028 38.541 38.487 0.137 0.000 1.252 184 N HN 0.290 nan 8.380 nan 0.000 0.512 185 D N 1.683 122.176 120.400 0.154 0.000 2.360 185 D HA 0.180 4.820 4.640 -0.000 0.000 0.242 185 D C -0.149 176.184 176.300 0.054 0.000 1.184 185 D CA 0.626 54.614 54.000 -0.020 0.000 0.930 185 D CB 0.767 41.466 40.800 -0.168 0.000 1.161 185 D HN 0.619 nan 8.370 nan 0.000 0.447 186 Y N -2.130 117.992 120.300 -0.297 0.000 2.741 186 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 186 Y C -2.008 173.642 175.900 -0.416 0.000 1.226 186 Y CA -1.401 56.601 58.100 -0.162 0.000 1.072 186 Y CB 0.667 39.127 38.460 0.000 0.000 1.331 186 Y HN 0.117 nan 8.280 nan 0.000 0.453 187 F N 0.789 120.878 119.950 0.231 0.000 2.563 187 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 187 F C -0.238 175.744 175.800 0.303 0.000 1.076 187 F CA -1.010 57.106 58.000 0.192 0.000 0.921 187 F CB 2.308 41.443 39.000 0.225 0.000 1.209 187 F HN 0.658 nan 8.300 nan 0.000 0.462 188 E N 2.086 122.535 120.200 0.416 0.000 2.174 188 E HA 0.207 4.557 4.350 -0.000 0.000 0.282 188 E C -0.995 175.737 176.600 0.220 0.000 0.992 188 E CA -0.474 56.108 56.400 0.304 0.000 0.803 188 E CB 1.166 31.011 29.700 0.242 0.000 1.090 188 E HN 0.745 nan 8.360 nan 0.000 0.396 189 E N 4.437 124.685 120.200 0.079 0.000 2.249 189 E HA 0.298 4.648 4.350 -0.000 0.000 0.280 189 E C -0.691 175.727 176.600 -0.302 0.000 1.016 189 E CA -0.388 55.892 56.400 -0.199 0.000 0.830 189 E CB 0.885 30.493 29.700 -0.154 0.000 1.081 189 E HN 0.469 nan 8.360 nan 0.000 0.395 190 R N 1.736 121.865 120.500 -0.618 0.000 2.817 190 R HA 0.555 4.894 4.340 -0.000 0.000 0.268 190 R C -1.418 174.422 176.300 -0.766 0.000 1.027 190 R CA -0.982 54.706 56.100 -0.687 0.000 0.928 190 R CB 2.131 31.886 30.300 -0.908 0.000 1.228 190 R HN 0.294 nan 8.270 nan 0.000 0.469 191 V N 1.293 120.916 119.914 -0.485 0.000 2.540 191 V HA 0.291 4.411 4.120 -0.000 0.000 0.302 191 V C 0.337 176.333 176.094 -0.163 0.000 1.035 191 V CA -0.762 61.355 62.300 -0.305 0.000 0.873 191 V CB 1.692 33.397 31.823 -0.198 0.000 0.992 191 V HN 0.990 nan 8.190 nan 0.000 0.428 192 S N 4.869 120.456 115.700 -0.187 0.000 2.626 192 S HA 0.350 4.819 4.470 -0.000 0.000 0.257 192 S C -1.724 172.621 174.600 -0.424 0.000 1.288 192 S CA -0.736 57.242 58.200 -0.371 0.000 0.980 192 S CB 0.784 63.304 63.200 -1.135 0.000 0.975 192 S HN 0.543 nan 8.310 nan 0.000 0.577 193 P HA 0.056 nan 4.420 nan 0.000 0.219 193 P C 0.704 177.949 177.300 -0.092 0.000 1.150 193 P CA 0.833 63.845 63.100 -0.147 0.000 0.814 193 P CB -0.180 31.519 31.700 -0.002 0.000 0.787 194 F N -2.979 116.983 119.950 0.020 0.000 2.676 194 F HA 0.560 5.086 4.527 -0.000 0.000 0.300 194 F C 1.400 177.206 175.800 0.010 0.000 1.160 194 F CA -0.171 57.835 58.000 0.011 0.000 1.401 194 F CB -1.149 37.853 39.000 0.005 0.000 1.037 194 F HN -0.036 nan 8.300 nan 0.000 0.522 195 G N 0.278 109.007 108.800 -0.119 0.000 2.184 195 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.264 195 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.264 195 G C 0.081 174.938 174.900 -0.073 0.000 0.975 195 G CA 0.384 45.441 45.100 -0.071 0.000 0.642 195 G HN 0.631 nan 8.290 nan 0.000 0.536 196 E N 1.008 121.133 120.200 -0.125 0.000 2.249 196 E HA 0.483 4.833 4.350 -0.000 0.000 0.280 196 E C 0.897 177.437 176.600 -0.100 0.000 1.016 196 E CA -0.760 55.632 56.400 -0.013 0.000 0.830 196 E CB 0.406 30.247 29.700 0.234 0.000 1.081 196 E HN 0.514 nan 8.360 nan 0.000 0.395 197 K N 3.045 123.382 120.400 -0.106 0.000 2.202 197 K HA 0.223 4.543 4.320 -0.000 0.000 0.264 197 K C -0.834 175.625 176.600 -0.236 0.000 1.010 197 K CA -0.465 55.663 56.287 -0.264 0.000 0.940 197 K CB 0.565 32.869 32.500 -0.326 0.000 0.983 197 K HN 0.461 nan 8.250 nan 0.000 0.475 198 Y N -1.447 118.561 120.300 -0.487 0.000 2.615 198 Y HA 0.555 5.105 4.550 -0.000 0.000 0.341 198 Y C -1.711 173.811 175.900 -0.629 0.000 1.089 198 Y CA -1.643 56.201 58.100 -0.428 0.000 1.049 198 Y CB 1.035 39.324 38.460 -0.286 0.000 1.296 198 Y HN 0.492 nan 8.280 nan 0.000 0.470 199 Y N 0.021 120.356 120.300 0.058 0.000 2.446 199 Y HA 0.459 5.008 4.550 -0.000 0.000 0.345 199 Y C -1.306 174.686 175.900 0.154 0.000 0.984 199 Y CA -1.544 56.608 58.100 0.087 0.000 1.058 199 Y CB 1.662 40.138 38.460 0.026 0.000 1.220 199 Y HN 0.741 nan 8.280 nan 0.000 0.455 200 W N 4.524 126.062 121.300 0.397 0.000 2.376 200 W HA 0.539 5.199 4.660 -0.000 0.000 0.312 200 W C -0.130 176.457 176.519 0.114 0.000 1.060 200 W CA -0.822 56.662 57.345 0.233 0.000 1.221 200 W CB 1.458 30.991 29.460 0.121 0.000 1.281 200 W HN 0.351 nan 8.180 nan 0.000 0.456 201 M N 5.668 125.450 119.600 0.303 0.000 2.188 201 M HA 0.358 4.838 4.480 -0.000 0.000 0.354 201 M C -0.602 175.463 176.300 -0.391 0.000 1.342 201 M CA 0.997 56.113 55.300 -0.307 0.000 1.117 201 M CB 0.397 32.858 32.600 -0.232 0.000 1.670 201 M HN 0.548 nan 8.290 nan 0.000 0.466 202 M N 2.565 121.722 119.600 -0.737 0.000 2.907 202 M HA 0.867 5.347 4.480 -0.000 0.000 0.282 202 M C -0.292 175.501 176.300 -0.846 0.000 1.259 202 M CA -0.904 53.931 55.300 -0.776 0.000 0.753 202 M CB 2.739 34.771 32.600 -0.947 0.000 1.744 202 M HN 0.782 nan 8.290 nan 0.000 0.434 203 G N 0.241 108.724 108.800 -0.529 0.000 2.340 203 G HA2 0.362 4.322 3.960 -0.000 0.000 0.298 203 G HA3 0.362 4.322 3.960 -0.000 0.000 0.298 203 G C -2.339 172.808 174.900 0.412 0.000 1.498 203 G CA -0.808 44.304 45.100 0.020 0.000 0.847 203 G HN 0.591 nan 8.290 nan 0.000 0.594 204 E N -0.283 120.206 120.200 0.481 0.000 2.187 204 E HA 0.476 4.826 4.350 -0.000 0.000 0.268 204 E C -0.244 176.458 176.600 0.170 0.000 0.896 204 E CA -0.828 55.773 56.400 0.335 0.000 0.766 204 E CB 3.097 32.904 29.700 0.179 0.000 1.142 204 E HN 0.396 nan 8.360 nan 0.000 0.408 205 V N 4.717 124.483 119.914 -0.246 0.000 2.843 205 V HA 0.134 4.254 4.120 -0.000 0.000 0.305 205 V C -0.277 175.513 176.094 -0.506 0.000 1.065 205 V CA 0.335 62.058 62.300 -0.962 0.000 1.116 205 V CB 0.404 31.439 31.823 -1.314 0.000 0.968 205 V HN 0.544 nan 8.190 nan 0.000 0.487 206 I N 6.133 126.392 120.570 -0.519 0.000 2.382 206 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 206 I C -0.271 175.635 176.117 -0.352 0.000 1.007 206 I CA -0.218 60.901 61.300 -0.302 0.000 1.142 206 I CB 1.301 39.197 38.000 -0.173 0.000 1.289 206 I HN 0.620 nan 8.210 nan 0.000 0.453 207 E N 5.724 125.736 120.200 -0.313 0.000 2.256 207 E HA 0.156 4.506 4.350 -0.000 0.000 0.243 207 E C -0.885 175.674 176.600 -0.068 0.000 0.925 207 E CA -0.256 55.935 56.400 -0.349 0.000 0.748 207 E CB 0.861 30.236 29.700 -0.541 0.000 1.206 207 E HN 0.566 nan 8.360 nan 0.000 0.428 208 D N 1.101 121.505 120.400 0.006 0.000 2.650 208 D HA 0.041 4.681 4.640 -0.000 0.000 0.265 208 D C -0.268 176.081 176.300 0.081 0.000 1.339 208 D CA -0.412 53.613 54.000 0.042 0.000 0.816 208 D CB 0.233 41.035 40.800 0.004 0.000 1.091 208 D HN 0.104 nan 8.370 nan 0.000 0.483 209 D N 1.113 121.611 120.400 0.164 0.000 2.389 209 D HA 0.019 4.658 4.640 -0.000 0.000 0.247 209 D C 0.616 176.941 176.300 0.041 0.000 1.128 209 D CA 0.310 54.373 54.000 0.104 0.000 0.884 209 D CB 1.562 42.429 40.800 0.112 0.000 1.194 209 D HN 0.370 nan 8.370 nan 0.000 0.441 210 D N 1.115 121.523 120.400 0.013 0.000 2.301 210 D HA -0.041 4.599 4.640 -0.000 0.000 0.206 210 D C 0.358 176.641 176.300 -0.028 0.000 0.979 210 D CA 0.142 54.139 54.000 -0.004 0.000 0.874 210 D CB 0.298 41.098 40.800 0.000 0.000 0.968 210 D HN 0.098 nan 8.370 nan 0.000 0.510 211 R N 1.005 121.483 120.500 -0.036 0.000 2.543 211 R HA 0.123 4.463 4.340 -0.000 0.000 0.277 211 R C 0.089 176.331 176.300 -0.097 0.000 1.074 211 R CA -0.056 56.012 56.100 -0.054 0.000 1.076 211 R CB 0.702 30.977 30.300 -0.042 0.000 0.993 211 R HN 0.203 nan 8.270 nan 0.000 0.459 212 D N 1.129 121.473 120.400 -0.094 0.000 2.305 212 D HA -0.101 4.539 4.640 -0.000 0.000 0.206 212 D C 0.549 176.762 176.300 -0.146 0.000 0.974 212 D CA 0.915 54.840 54.000 -0.126 0.000 0.871 212 D CB 0.178 40.917 40.800 -0.102 0.000 0.947 212 D HN 0.583 nan 8.370 nan 0.000 0.516 213 D N 1.333 121.667 120.400 -0.109 0.000 2.413 213 D HA -0.031 4.608 4.640 -0.000 0.000 0.237 213 D C 0.779 177.023 176.300 -0.093 0.000 1.171 213 D CA -0.219 53.726 54.000 -0.092 0.000 0.839 213 D CB -0.322 40.452 40.800 -0.044 0.000 0.950 213 D HN 0.011 nan 8.370 nan 0.000 0.499 214 V N -1.602 118.217 119.914 -0.158 0.000 2.863 214 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 214 V C 1.243 177.230 176.094 -0.178 0.000 1.061 214 V CA -0.478 61.728 62.300 -0.157 0.000 1.024 214 V CB 1.459 33.158 31.823 -0.207 0.000 1.049 214 V HN -0.069 nan 8.190 nan 0.000 0.471 215 D N 2.781 123.137 120.400 -0.073 0.000 2.127 215 D HA -0.349 4.290 4.640 -0.000 0.000 0.190 215 D C 1.687 177.977 176.300 -0.016 0.000 1.000 215 D CA 2.673 56.659 54.000 -0.023 0.000 0.839 215 D CB -1.063 39.762 40.800 0.042 0.000 0.955 215 D HN 0.938 nan 8.370 nan 0.000 0.446 216 Y N 0.546 120.833 120.300 -0.021 0.000 2.333 216 Y HA 0.024 4.575 4.550 0.001 0.000 0.290 216 Y C 1.949 177.833 175.900 -0.027 0.000 1.144 216 Y CA 1.107 59.192 58.100 -0.025 0.000 1.228 216 Y CB -0.497 37.940 38.460 -0.037 0.000 0.985 216 Y HN -0.098 nan 8.280 nan 0.000 0.542 217 K N 0.744 120.856 120.400 -0.480 0.000 2.097 217 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 217 K C 2.489 179.004 176.600 -0.142 0.000 1.050 217 K CA 0.980 57.077 56.287 -0.317 0.000 0.938 217 K CB -0.285 31.953 32.500 -0.437 0.000 0.718 217 K HN 0.469 nan 8.250 nan 0.000 0.442 218 A N 1.124 123.862 122.820 -0.136 0.000 1.873 218 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 218 A C 2.368 179.974 177.584 0.036 0.000 1.186 218 A CA 1.281 53.267 52.037 -0.085 0.000 0.616 218 A CB -0.662 18.290 19.000 -0.079 0.000 0.823 218 A HN 0.049 nan 8.150 nan 0.000 0.442 219 V N 0.150 120.081 119.914 0.029 0.000 2.332 219 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 219 V C 2.629 178.760 176.094 0.061 0.000 1.055 219 V CA 2.307 64.634 62.300 0.044 0.000 1.038 219 V CB -0.856 30.992 31.823 0.040 0.000 0.651 219 V HN 0.663 nan 8.190 nan 0.000 0.450 220 R N 0.119 120.661 120.500 0.069 0.000 2.127 220 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 220 R C 1.880 178.221 176.300 0.068 0.000 1.134 220 R CA 1.347 57.490 56.100 0.071 0.000 0.975 220 R CB -0.026 30.328 30.300 0.091 0.000 0.865 220 R HN 0.479 nan 8.270 nan 0.000 0.447 221 E N -0.886 119.371 120.200 0.094 0.000 2.489 221 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 221 E C 0.704 177.451 176.600 0.246 0.000 1.057 221 E CA 0.728 57.226 56.400 0.163 0.000 0.866 221 E CB 0.909 30.693 29.700 0.139 0.000 0.916 221 E HN 0.583 nan 8.360 nan 0.000 0.500 222 G N 1.037 109.925 108.800 0.146 0.000 2.132 222 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.228 222 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.228 222 G C -0.414 174.430 174.900 -0.092 0.000 1.000 222 G CA -0.110 44.993 45.100 0.005 0.000 0.693 222 G HN 0.164 nan 8.290 nan 0.000 0.515 223 Y N -0.974 119.286 120.300 -0.067 0.000 2.468 223 Y HA 0.601 5.151 4.550 -0.001 0.000 0.342 223 Y C 0.766 176.595 175.900 -0.118 0.000 1.021 223 Y CA -1.184 56.869 58.100 -0.079 0.000 1.079 223 Y CB 1.951 40.367 38.460 -0.073 0.000 1.226 223 Y HN 0.075 nan 8.280 nan 0.000 0.460 224 V N 2.227 122.124 119.914 -0.028 0.000 2.572 224 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 224 V C 0.243 176.278 176.094 -0.099 0.000 1.039 224 V CA -0.200 61.961 62.300 -0.232 0.000 1.055 224 V CB 1.203 32.617 31.823 -0.682 0.000 0.969 224 V HN 0.789 nan 8.190 nan 0.000 0.482 225 S N 6.081 121.710 115.700 -0.120 0.000 2.457 225 S HA 0.645 5.115 4.470 -0.000 0.000 0.289 225 S C -0.638 173.901 174.600 -0.102 0.000 1.163 225 S CA -0.634 57.526 58.200 -0.067 0.000 1.078 225 S CB 0.212 63.390 63.200 -0.037 0.000 0.987 225 S HN 0.526 nan 8.310 nan 0.000 0.482 226 I N 4.871 125.403 120.570 -0.064 0.000 2.466 226 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 226 I C -0.444 175.742 176.117 0.115 0.000 1.033 226 I CA -0.429 60.836 61.300 -0.059 0.000 1.123 226 I CB 1.898 39.777 38.000 -0.201 0.000 1.237 226 I HN 0.477 nan 8.210 nan 0.000 0.460 227 T N 7.124 121.719 114.554 0.069 0.000 2.758 227 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 227 T C -2.543 172.205 174.700 0.080 0.000 0.981 227 T CA -1.429 60.727 62.100 0.092 0.000 0.965 227 T CB 1.429 70.332 68.868 0.058 0.000 0.927 227 T HN 0.316 nan 8.240 nan 0.000 0.448 228 P HA 0.418 nan 4.420 nan 0.000 0.287 228 P C -0.680 176.625 177.300 0.009 0.000 1.294 228 P CA -0.477 62.654 63.100 0.050 0.000 0.776 228 P CB 0.459 32.177 31.700 0.030 0.000 0.889 229 I N 1.542 122.138 120.570 0.044 0.000 2.892 229 I HA 0.705 4.875 4.170 -0.000 0.000 0.306 229 I C -0.546 175.678 176.117 0.178 0.000 1.078 229 I CA -1.249 60.091 61.300 0.066 0.000 1.032 229 I CB 2.580 40.641 38.000 0.101 0.000 1.229 229 I HN 0.467 nan 8.210 nan 0.000 0.435 230 H N 1.024 120.186 119.070 0.153 0.000 3.016 230 H HA 0.493 5.050 4.556 0.000 0.000 0.362 230 H C -2.772 172.604 175.328 0.079 0.000 1.233 230 H CA -2.200 53.960 56.048 0.187 0.000 1.124 230 H CB 1.847 31.829 29.762 0.366 0.000 1.850 230 H HN 0.401 nan 8.280 nan 0.000 0.549 231 P HA 0.102 nan 4.420 nan 0.000 0.249 231 P C -1.150 175.673 177.300 -0.795 0.000 1.686 231 P CA 0.231 63.095 63.100 -0.394 0.000 0.873 231 P CB -1.062 30.366 31.700 -0.454 0.000 1.828 232 F N 0.167 119.945 119.950 -0.287 0.000 2.496 232 F HA 0.308 4.835 4.527 -0.000 0.000 0.341 232 F C 1.245 176.957 175.800 -0.146 0.000 1.134 232 F CA -0.753 57.048 58.000 -0.331 0.000 0.968 232 F CB 1.920 40.540 39.000 -0.633 0.000 1.205 232 F HN -0.234 nan 8.300 nan 0.000 0.436 233 L N 1.622 122.869 121.223 0.039 0.000 2.667 233 L HA 0.178 4.518 4.340 -0.000 0.000 0.232 233 L C 0.466 177.375 176.870 0.065 0.000 1.138 233 L CA 0.073 54.947 54.840 0.056 0.000 0.921 233 L CB -0.317 41.753 42.059 0.018 0.000 1.180 233 L HN 0.498 nan 8.230 nan 0.000 0.487 234 T N 1.371 115.969 114.554 0.074 0.000 2.902 234 T HA -0.050 4.300 4.350 -0.000 0.000 0.301 234 T C 0.565 175.302 174.700 0.061 0.000 1.012 234 T CA 0.110 62.244 62.100 0.057 0.000 1.151 234 T CB 0.330 69.227 68.868 0.049 0.000 0.946 234 T HN 0.099 nan 8.240 nan 0.000 0.542 235 N N 2.591 121.321 118.700 0.050 0.000 2.521 235 N HA 0.074 4.814 4.740 -0.000 0.000 0.236 235 N C 0.854 176.389 175.510 0.043 0.000 1.067 235 N CA -0.261 52.819 53.050 0.050 0.000 0.939 235 N CB 0.883 39.397 38.487 0.044 0.000 1.201 235 N HN 0.476 nan 8.380 nan 0.000 0.511 236 E N 1.708 121.934 120.200 0.043 0.000 2.058 236 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 236 E C 1.514 178.132 176.600 0.031 0.000 0.997 236 E CA 1.382 57.802 56.400 0.034 0.000 0.801 236 E CB 0.014 29.733 29.700 0.032 0.000 0.746 236 E HN 0.712 nan 8.360 nan 0.000 0.450 237 Q N -0.157 119.662 119.800 0.032 0.000 2.061 237 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 237 Q C 2.345 178.364 176.000 0.031 0.000 0.984 237 Q CA 1.850 57.670 55.803 0.028 0.000 0.846 237 Q CB -0.418 28.337 28.738 0.028 0.000 0.902 237 Q HN 0.464 nan 8.270 nan 0.000 0.421 238 C N 0.248 119.569 119.300 0.035 0.000 2.432 238 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 238 C C 2.714 177.730 174.990 0.045 0.000 1.249 238 C CA 0.958 60.000 59.018 0.040 0.000 1.725 238 C CB -1.287 26.477 27.740 0.041 0.000 2.028 238 C HN 0.720 nan 8.230 nan 0.000 0.477 239 L N 1.791 123.038 121.223 0.040 0.000 2.042 239 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 239 L C 2.529 179.425 176.870 0.043 0.000 1.076 239 L CA 2.516 57.380 54.840 0.041 0.000 0.749 239 L CB -1.038 41.040 42.059 0.031 0.000 0.893 239 L HN 0.448 nan 8.230 nan 0.000 0.432 240 K N -0.363 120.057 120.400 0.034 0.000 2.026 240 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 240 K C 2.355 178.973 176.600 0.031 0.000 1.048 240 K CA 1.857 58.161 56.287 0.029 0.000 0.929 240 K CB -0.245 32.268 32.500 0.021 0.000 0.713 240 K HN 0.347 nan 8.250 nan 0.000 0.439 241 K N 0.719 121.138 120.400 0.032 0.000 2.097 241 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 241 K C 2.112 178.739 176.600 0.044 0.000 1.049 241 K CA 1.199 57.502 56.287 0.027 0.000 0.933 241 K CB -0.065 32.450 32.500 0.025 0.000 0.717 241 K HN 0.189 nan 8.250 nan 0.000 0.442 242 L N 0.414 121.688 121.223 0.084 0.000 2.083 242 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 242 L C 2.573 179.558 176.870 0.192 0.000 1.083 242 L CA 1.276 56.220 54.840 0.173 0.000 0.752 242 L CB -0.281 41.875 42.059 0.160 0.000 0.899 242 L HN 0.179 nan 8.230 nan 0.000 0.433 243 R N -0.314 120.252 120.500 0.110 0.000 2.189 243 R HA -0.102 4.238 4.340 -0.000 0.000 0.218 243 R C 2.038 178.374 176.300 0.058 0.000 1.074 243 R CA 0.755 56.911 56.100 0.093 0.000 0.991 243 R CB -0.018 30.316 30.300 0.058 0.000 0.883 243 R HN 0.453 nan 8.270 nan 0.000 0.457 244 E N -0.096 120.120 120.200 0.027 0.000 2.112 244 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 244 E C 1.873 178.444 176.600 -0.049 0.000 0.979 244 E CA 0.975 57.372 56.400 -0.006 0.000 0.814 244 E CB 0.239 29.932 29.700 -0.012 0.000 0.762 244 E HN 0.068 nan 8.360 nan 0.000 0.460 245 V N 0.213 120.066 119.914 -0.102 0.000 2.407 245 V HA -0.179 3.940 4.120 -0.000 0.000 0.245 245 V C 0.693 176.556 176.094 -0.384 0.000 1.041 245 V CA 1.284 63.415 62.300 -0.283 0.000 1.040 245 V CB -0.282 31.276 31.823 -0.442 0.000 0.671 245 V HN 0.247 nan 8.190 nan 0.000 0.455 246 Y N 0.768 121.070 120.300 0.003 0.000 2.827 246 Y HA 0.424 4.974 4.550 -0.000 0.000 0.373 246 Y C 0.203 176.105 175.900 0.002 0.000 1.198 246 Y CA -0.866 57.235 58.100 0.003 0.000 1.589 246 Y CB -0.639 37.822 38.460 0.003 0.000 1.682 246 Y HN 0.288 nan 8.280 nan 0.000 0.506 247 D N 0.000 120.443 120.400 0.071 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.030 54.000 0.051 0.000 0.868 247 D CB 0.000 40.837 40.800 0.062 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683