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 3q08_1_I DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.672 176.600 0.119 0.000 0.988 8 K CA 0.000 56.328 56.287 0.069 0.000 0.838 8 K CB 0.000 32.524 32.500 0.040 0.000 1.064 9 I N 3.136 123.766 120.570 0.101 0.000 2.497 9 I HA 0.252 4.422 4.170 0.001 0.000 0.284 9 I C -0.907 175.242 176.117 0.054 0.000 1.060 9 I CA -0.528 60.840 61.300 0.114 0.000 1.071 9 I CB 1.983 40.022 38.000 0.064 0.000 1.216 9 I HN 0.473 nan 8.210 nan 0.000 0.442 10 E N 5.596 125.832 120.200 0.060 0.000 2.176 10 E HA 0.290 4.640 4.350 0.001 0.000 0.267 10 E C 0.526 177.134 176.600 0.014 0.000 0.893 10 E CA -0.594 55.823 56.400 0.029 0.000 0.761 10 E CB 2.716 32.436 29.700 0.034 0.000 1.133 10 E HN 0.509 nan 8.360 nan 0.000 0.409 11 R N 2.763 123.258 120.500 -0.009 0.000 2.133 11 R HA -0.186 4.155 4.340 0.001 0.000 0.247 11 R C 1.690 177.983 176.300 -0.012 0.000 1.151 11 R CA 2.160 58.246 56.100 -0.024 0.000 0.971 11 R CB -0.287 29.996 30.300 -0.029 0.000 0.866 11 R HN 0.669 nan 8.270 nan 0.000 0.447 12 G N -1.204 107.598 108.800 0.002 0.000 2.403 12 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 12 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 12 G C 1.258 176.169 174.900 0.018 0.000 1.154 12 G CA 1.018 46.123 45.100 0.009 0.000 0.784 12 G HN 0.337 nan 8.290 nan 0.000 0.538 13 T N 0.674 115.247 114.554 0.031 0.000 2.770 13 T HA 0.042 4.393 4.350 0.001 0.000 0.258 13 T C 2.254 176.990 174.700 0.059 0.000 1.039 13 T CA 0.655 62.788 62.100 0.056 0.000 1.143 13 T CB -0.096 68.822 68.868 0.083 0.000 0.866 13 T HN 0.188 nan 8.240 nan 0.000 0.428 14 I N 0.817 121.406 120.570 0.032 0.000 2.394 14 I HA -0.027 4.143 4.170 0.001 0.000 0.251 14 I C 1.553 177.629 176.117 -0.068 0.000 1.136 14 I CA 1.095 62.369 61.300 -0.043 0.000 1.425 14 I CB 0.020 37.910 38.000 -0.183 0.000 1.079 14 I HN 0.210 nan 8.210 nan 0.000 0.425 15 L N -0.162 121.032 121.223 -0.050 0.000 2.622 15 L HA -0.089 4.251 4.340 0.001 0.000 0.233 15 L C 1.778 178.619 176.870 -0.048 0.000 1.156 15 L CA 0.641 55.447 54.840 -0.057 0.000 0.866 15 L CB -0.491 41.541 42.059 -0.046 0.000 0.980 15 L HN 0.183 nan 8.230 nan 0.000 0.448 16 T N -1.898 112.645 114.554 -0.017 0.000 2.971 16 T HA 0.119 4.470 4.350 0.001 0.000 0.252 16 T C 0.714 175.418 174.700 0.006 0.000 1.022 16 T CA 0.104 62.203 62.100 -0.002 0.000 0.980 16 T CB 0.424 69.302 68.868 0.016 0.000 1.044 16 T HN 0.240 nan 8.240 nan 0.000 0.501 17 Q N 1.778 121.591 119.800 0.021 0.000 2.257 17 Q HA 0.389 4.730 4.340 0.001 0.000 0.262 17 Q C -2.603 173.410 176.000 0.021 0.000 0.997 17 Q CA -2.385 53.445 55.803 0.045 0.000 0.873 17 Q CB 1.646 30.457 28.738 0.123 0.000 1.312 17 Q HN 0.144 nan 8.270 nan 0.000 0.450 18 P HA 0.104 nan 4.420 nan 0.000 0.276 18 P C 0.012 177.307 177.300 -0.008 0.000 1.244 18 P CA 0.147 63.240 63.100 -0.013 0.000 0.801 18 P CB 0.774 32.463 31.700 -0.018 0.000 1.006 19 G N -0.031 108.724 108.800 -0.074 0.000 2.160 19 G HA2 -0.146 3.814 3.960 0.001 0.000 0.244 19 G HA3 -0.146 3.814 3.960 0.001 0.000 0.244 19 G C -0.308 174.485 174.900 -0.177 0.000 1.022 19 G CA -0.220 44.798 45.100 -0.136 0.000 0.741 19 G HN 0.519 nan 8.290 nan 0.000 0.508 20 V N 0.731 120.537 119.914 -0.179 0.000 2.398 20 V HA 0.671 4.791 4.120 0.001 0.000 0.286 20 V C 0.298 176.294 176.094 -0.164 0.000 1.026 20 V CA -0.872 61.343 62.300 -0.142 0.000 0.868 20 V CB 1.136 32.902 31.823 -0.095 0.000 0.982 20 V HN 0.236 nan 8.190 nan 0.000 0.443 21 F N 2.616 122.610 119.950 0.073 0.000 2.384 21 F HA 0.646 5.173 4.527 0.001 0.000 0.338 21 F C 1.016 176.830 175.800 0.023 0.000 1.103 21 F CA -0.081 57.969 58.000 0.082 0.000 1.157 21 F CB 1.248 40.266 39.000 0.030 0.000 1.167 21 F HN 0.524 nan 8.300 nan 0.000 0.529 22 G N 1.517 110.388 108.800 0.119 0.000 2.470 22 G HA2 0.577 4.538 3.960 0.001 0.000 0.320 22 G HA3 0.577 4.538 3.960 0.001 0.000 0.320 22 G C -1.842 172.931 174.900 -0.211 0.000 1.245 22 G CA -0.625 44.271 45.100 -0.340 0.000 0.935 22 G HN 0.483 nan 8.290 nan 0.000 0.476 23 V N 2.962 122.702 119.914 -0.291 0.000 2.349 23 V HA 0.367 4.487 4.120 0.001 0.000 0.284 23 V C -0.871 175.100 176.094 -0.204 0.000 1.014 23 V CA -0.669 61.560 62.300 -0.119 0.000 0.826 23 V CB 0.547 32.343 31.823 -0.046 0.000 1.009 23 V HN 0.601 nan 8.190 nan 0.000 0.431 24 F N 2.510 122.463 119.950 0.005 0.000 2.404 24 F HA 0.627 5.154 4.527 0.001 0.000 0.345 24 F C 0.802 176.664 175.800 0.103 0.000 1.110 24 F CA -0.189 57.873 58.000 0.103 0.000 1.130 24 F CB 1.748 40.764 39.000 0.027 0.000 1.129 24 F HN 0.336 nan 8.300 nan 0.000 0.500 25 T N 3.917 118.686 114.554 0.358 0.000 3.050 25 T HA 0.348 4.698 4.350 0.001 0.000 0.310 25 T C -0.496 174.314 174.700 0.185 0.000 0.978 25 T CA -0.746 61.455 62.100 0.168 0.000 1.013 25 T CB 0.815 69.773 68.868 0.150 0.000 1.000 25 T HN 0.180 nan 8.240 nan 0.000 0.447 26 M N 3.537 123.138 119.600 0.003 0.000 2.146 26 M HA 0.532 5.013 4.480 0.001 0.000 0.357 26 M C -0.756 175.379 176.300 -0.274 0.000 1.261 26 M CA -0.670 54.632 55.300 0.003 0.000 1.106 26 M CB -0.438 32.143 32.600 -0.032 0.000 1.612 26 M HN 0.466 nan 8.290 nan 0.000 0.470 27 F N 1.963 121.747 119.950 -0.275 0.000 2.492 27 F HA 0.588 5.115 4.527 0.000 0.000 0.327 27 F C 0.344 175.882 175.800 -0.436 0.000 1.079 27 F CA -0.700 57.037 58.000 -0.439 0.000 0.967 27 F CB 1.472 39.868 39.000 -1.007 0.000 1.169 27 F HN 0.342 nan 8.300 nan 0.000 0.472 28 K N 4.149 124.548 120.400 -0.002 0.000 2.502 28 K HA 0.455 4.775 4.320 0.001 0.000 0.254 28 K C -1.119 175.511 176.600 0.051 0.000 0.947 28 K CA -0.549 55.703 56.287 -0.058 0.000 0.834 28 K CB 0.981 33.335 32.500 -0.244 0.000 1.112 28 K HN 0.656 nan 8.250 nan 0.000 0.427 29 L N 4.416 125.659 121.223 0.034 0.000 2.559 29 L HA 0.056 4.397 4.340 0.001 0.000 0.282 29 L C 0.940 177.874 176.870 0.106 0.000 1.232 29 L CA 0.377 55.237 54.840 0.034 0.000 0.885 29 L CB 0.083 42.095 42.059 -0.079 0.000 1.131 29 L HN 0.524 nan 8.230 nan 0.000 0.498 30 R N 3.844 124.437 120.500 0.155 0.000 2.615 30 R HA 0.145 4.486 4.340 0.001 0.000 0.270 30 R C -1.455 174.971 176.300 0.210 0.000 1.081 30 R CA -1.520 54.682 56.100 0.172 0.000 1.154 30 R CB 0.293 30.692 30.300 0.165 0.000 1.063 30 R HN 0.363 nan 8.270 nan 0.000 0.519 31 P HA -0.172 nan 4.420 nan 0.000 0.216 31 P C 0.240 177.634 177.300 0.157 0.000 1.150 31 P CA 1.280 64.470 63.100 0.151 0.000 0.837 31 P CB 0.065 31.825 31.700 0.101 0.000 0.786 32 D N -1.531 118.957 120.400 0.146 0.000 2.358 32 D HA -0.168 4.472 4.640 0.001 0.000 0.241 32 D C 1.484 177.888 176.300 0.173 0.000 1.094 32 D CA 0.060 54.132 54.000 0.120 0.000 0.907 32 D CB -1.158 39.695 40.800 0.088 0.000 0.893 32 D HN 0.417 nan 8.370 nan 0.000 0.528 33 W N 1.951 123.278 121.300 0.044 0.000 2.467 33 W HA -0.058 4.603 4.660 0.000 0.000 0.275 33 W C 0.527 177.064 176.519 0.030 0.000 1.239 33 W CA 0.288 57.658 57.345 0.043 0.000 1.266 33 W CB -0.054 29.446 29.460 0.066 0.000 1.112 33 W HN -0.110 nan 8.180 nan 0.000 0.576 34 N N 1.147 119.806 118.700 -0.067 0.000 2.512 34 N HA -0.092 4.649 4.740 0.001 0.000 0.183 34 N C 1.119 176.523 175.510 -0.177 0.000 1.073 34 N CA 0.997 53.939 53.050 -0.181 0.000 0.911 34 N CB -0.260 38.209 38.487 -0.029 0.000 0.964 34 N HN 0.340 nan 8.380 nan 0.000 0.447 35 K N 0.244 120.571 120.400 -0.123 0.000 2.358 35 K HA 0.187 4.508 4.320 0.001 0.000 0.197 35 K C 0.057 176.585 176.600 -0.120 0.000 1.025 35 K CA -0.129 56.101 56.287 -0.094 0.000 1.104 35 K CB 0.967 33.448 32.500 -0.033 0.000 0.855 35 K HN -0.119 nan 8.250 nan 0.000 0.531 36 V N 3.734 123.532 119.914 -0.192 0.000 2.763 36 V HA -0.006 4.114 4.120 0.001 0.000 0.306 36 V C -2.249 173.702 176.094 -0.238 0.000 1.059 36 V CA -1.020 61.151 62.300 -0.214 0.000 1.138 36 V CB 0.466 32.101 31.823 -0.312 0.000 0.940 36 V HN 0.116 nan 8.190 nan 0.000 0.489 37 P HA 0.134 nan 4.420 nan 0.000 0.277 37 P C -0.275 176.934 177.300 -0.152 0.000 1.354 37 P CA -0.110 62.910 63.100 -0.134 0.000 0.891 37 P CB 0.620 32.269 31.700 -0.084 0.000 1.058 38 V N 3.604 123.414 119.914 -0.173 0.000 2.795 38 V HA 0.019 4.139 4.120 0.001 0.000 0.298 38 V C 1.162 177.201 176.094 -0.092 0.000 1.107 38 V CA 2.291 64.506 62.300 -0.142 0.000 1.270 38 V CB -0.971 30.781 31.823 -0.118 0.000 0.831 38 V HN 0.934 nan 8.190 nan 0.000 0.473 39 A N 4.134 126.908 122.820 -0.075 0.000 2.882 39 A HA -0.130 4.191 4.320 0.001 0.000 0.198 39 A C 1.583 179.141 177.584 -0.044 0.000 1.158 39 A CA 0.660 52.666 52.037 -0.050 0.000 1.403 39 A CB -1.493 17.479 19.000 -0.047 0.000 1.073 39 A HN 0.754 nan 8.150 nan 0.000 0.564 40 E N -0.111 120.054 120.200 -0.057 0.000 2.400 40 E HA 0.118 4.468 4.350 0.001 0.000 0.195 40 E C 1.961 178.535 176.600 -0.044 0.000 1.012 40 E CA 0.449 56.824 56.400 -0.042 0.000 0.875 40 E CB 0.081 29.755 29.700 -0.043 0.000 0.859 40 E HN 0.580 nan 8.360 nan 0.000 0.498 41 R N 0.211 120.642 120.500 -0.116 0.000 2.090 41 R HA -0.001 4.339 4.340 0.001 0.000 0.228 41 R C 1.991 178.294 176.300 0.005 0.000 1.110 41 R CA 0.866 56.876 56.100 -0.151 0.000 0.973 41 R CB 0.260 30.328 30.300 -0.386 0.000 0.869 41 R HN -0.115 nan 8.270 nan 0.000 0.440 42 K N -0.874 119.514 120.400 -0.020 0.000 2.243 42 K HA 0.066 4.387 4.320 0.001 0.000 0.201 42 K C 1.679 178.288 176.600 0.015 0.000 1.051 42 K CA 0.995 57.285 56.287 0.004 0.000 0.970 42 K CB 0.077 32.568 32.500 -0.015 0.000 0.755 42 K HN 0.238 nan 8.250 nan 0.000 0.465 43 G N 0.612 109.419 108.800 0.012 0.000 2.848 43 G HA2 -0.007 3.953 3.960 0.001 0.000 0.208 43 G HA3 -0.007 3.953 3.960 0.001 0.000 0.208 43 G C 1.433 176.354 174.900 0.035 0.000 1.152 43 G CA 0.652 45.762 45.100 0.017 0.000 0.789 43 G HN 0.269 nan 8.290 nan 0.000 0.531 44 A N 0.872 123.732 122.820 0.068 0.000 1.968 44 A HA 0.370 4.690 4.320 0.001 0.000 0.217 44 A C 2.692 180.307 177.584 0.051 0.000 1.169 44 A CA 1.830 53.921 52.037 0.090 0.000 0.638 44 A CB -0.399 18.730 19.000 0.216 0.000 0.812 44 A HN 0.541 nan 8.150 nan 0.000 0.446 45 A N -0.217 122.626 122.820 0.038 0.000 1.872 45 A HA -0.076 4.244 4.320 0.001 0.000 0.214 45 A C 1.941 179.536 177.584 0.019 0.000 1.187 45 A CA 1.905 53.949 52.037 0.011 0.000 0.614 45 A CB -0.488 18.509 19.000 -0.005 0.000 0.826 45 A HN 0.450 nan 8.150 nan 0.000 0.442 46 E N 0.269 120.480 120.200 0.019 0.000 2.160 46 E HA -0.209 4.142 4.350 0.001 0.000 0.195 46 E C 1.897 178.516 176.600 0.031 0.000 0.991 46 E CA 1.647 58.059 56.400 0.021 0.000 0.810 46 E CB -0.241 29.468 29.700 0.014 0.000 0.742 46 E HN 0.689 nan 8.360 nan 0.000 0.466 47 E N -0.662 119.557 120.200 0.032 0.000 2.047 47 E HA -0.140 4.211 4.350 0.001 0.000 0.191 47 E C 2.005 178.641 176.600 0.059 0.000 0.987 47 E CA 1.363 57.782 56.400 0.033 0.000 0.799 47 E CB 0.104 29.814 29.700 0.017 0.000 0.752 47 E HN 0.190 nan 8.360 nan 0.000 0.449 48 V N 1.576 121.538 119.914 0.080 0.000 2.307 48 V HA -0.255 3.865 4.120 0.001 0.000 0.245 48 V C 2.541 178.727 176.094 0.154 0.000 1.045 48 V CA 2.002 64.393 62.300 0.151 0.000 1.024 48 V CB -0.513 31.415 31.823 0.174 0.000 0.651 48 V HN 0.264 nan 8.190 nan 0.000 0.449 49 K N 0.159 120.616 120.400 0.095 0.000 2.074 49 K HA -0.263 4.057 4.320 0.001 0.000 0.209 49 K C 2.241 178.892 176.600 0.086 0.000 1.048 49 K CA 1.836 58.169 56.287 0.076 0.000 0.926 49 K CB -0.151 32.371 32.500 0.038 0.000 0.713 49 K HN 0.365 nan 8.250 nan 0.000 0.444 50 K N 0.350 120.796 120.400 0.076 0.000 2.148 50 K HA -0.126 4.195 4.320 0.001 0.000 0.204 50 K C 2.125 178.792 176.600 0.112 0.000 1.050 50 K CA 0.875 57.206 56.287 0.072 0.000 0.942 50 K CB -0.107 32.421 32.500 0.046 0.000 0.724 50 K HN 0.143 nan 8.250 nan 0.000 0.446 51 L N 1.388 122.704 121.223 0.154 0.000 2.141 51 L HA -0.089 4.251 4.340 0.001 0.000 0.209 51 L C 1.841 178.973 176.870 0.437 0.000 1.094 51 L CA 1.268 56.256 54.840 0.246 0.000 0.763 51 L CB -0.075 42.090 42.059 0.177 0.000 0.908 51 L HN 0.093 nan 8.230 nan 0.000 0.437 52 I N -0.715 120.067 120.570 0.355 0.000 2.233 52 I HA -0.246 3.924 4.170 0.001 0.000 0.243 52 I C 2.297 178.512 176.117 0.164 0.000 1.093 52 I CA 1.257 62.728 61.300 0.285 0.000 1.380 52 I CB -0.317 37.779 38.000 0.159 0.000 1.067 52 I HN 0.288 nan 8.210 nan 0.000 0.413 53 E N 0.883 121.152 120.200 0.114 0.000 2.110 53 E HA -0.279 4.071 4.350 0.001 0.000 0.193 53 E C 2.127 178.756 176.600 0.049 0.000 0.988 53 E CA 1.082 57.519 56.400 0.062 0.000 0.804 53 E CB -0.104 29.620 29.700 0.040 0.000 0.745 53 E HN 0.339 nan 8.360 nan 0.000 0.458 54 K N 0.603 121.039 120.400 0.060 0.000 2.147 54 K HA -0.173 4.147 4.320 0.001 0.000 0.205 54 K C 0.749 177.256 176.600 -0.154 0.000 1.049 54 K CA 1.365 57.620 56.287 -0.053 0.000 0.936 54 K CB -0.034 32.419 32.500 -0.079 0.000 0.722 54 K HN 0.234 nan 8.250 nan 0.000 0.446 55 H N -0.045 119.082 119.070 0.095 0.000 2.507 55 H HA 0.189 4.745 4.556 0.001 0.000 0.294 55 H C 0.898 176.217 175.328 -0.016 0.000 1.064 55 H CA -0.216 55.870 56.048 0.063 0.000 1.138 55 H CB 0.632 30.478 29.762 0.141 0.000 1.515 55 H HN 0.147 nan 8.280 nan 0.000 0.547 56 K N 0.402 120.835 120.400 0.056 0.000 2.049 56 K HA -0.200 4.121 4.320 0.001 0.000 0.219 56 K C 0.652 177.262 176.600 0.017 0.000 1.056 56 K CA 1.871 58.168 56.287 0.018 0.000 0.946 56 K CB 0.053 32.559 32.500 0.011 0.000 0.723 56 K HN 0.352 nan 8.250 nan 0.000 0.453 57 D N -0.498 119.920 120.400 0.030 0.000 2.328 57 D HA 0.031 4.671 4.640 0.001 0.000 0.221 57 D C 0.871 177.212 176.300 0.068 0.000 1.072 57 D CA 0.293 54.319 54.000 0.043 0.000 0.850 57 D CB 0.231 41.051 40.800 0.034 0.000 0.922 57 D HN 0.182 nan 8.370 nan 0.000 0.516 58 N N -0.362 118.385 118.700 0.078 0.000 2.571 58 N HA 0.024 4.764 4.740 0.001 0.000 0.195 58 N C 0.638 176.170 175.510 0.036 0.000 1.040 58 N CA 0.493 53.607 53.050 0.107 0.000 0.890 58 N CB 1.434 40.062 38.487 0.235 0.000 1.233 58 N HN 0.082 nan 8.380 nan 0.000 0.435 59 V N -1.206 118.677 119.914 -0.052 0.000 3.130 59 V HA 0.619 4.739 4.120 0.001 0.000 0.310 59 V C -0.996 174.964 176.094 -0.224 0.000 1.158 59 V CA -1.197 60.997 62.300 -0.177 0.000 1.029 59 V CB 2.415 34.051 31.823 -0.311 0.000 1.057 59 V HN -0.074 nan 8.190 nan 0.000 0.436 60 L N 2.336 123.415 121.223 -0.239 0.000 2.295 60 L HA 0.782 5.123 4.340 0.001 0.000 0.285 60 L C -0.489 176.212 176.870 -0.281 0.000 1.035 60 L CA -0.039 54.667 54.840 -0.223 0.000 0.806 60 L CB 1.541 43.498 42.059 -0.170 0.000 1.214 60 L HN 0.687 nan 8.230 nan 0.000 0.426 61 V N 4.392 124.142 119.914 -0.273 0.000 2.417 61 V HA 0.505 4.625 4.120 0.001 0.000 0.291 61 V C -0.626 175.372 176.094 -0.160 0.000 1.024 61 V CA -0.748 61.403 62.300 -0.248 0.000 0.861 61 V CB 1.535 33.177 31.823 -0.302 0.000 0.985 61 V HN 0.677 nan 8.190 nan 0.000 0.436 62 D N 3.413 123.719 120.400 -0.156 0.000 2.342 62 D HA 0.629 5.270 4.640 0.001 0.000 0.243 62 D C -1.017 174.961 176.300 -0.537 0.000 1.019 62 D CA -0.351 53.439 54.000 -0.350 0.000 0.864 62 D CB 3.030 43.626 40.800 -0.340 0.000 1.315 62 D HN 0.333 nan 8.370 nan 0.000 0.468 63 L N 2.507 123.247 121.223 -0.805 0.000 2.385 63 L HA 0.421 4.762 4.340 0.001 0.000 0.273 63 L C -1.853 174.453 176.870 -0.940 0.000 0.990 63 L CA -0.510 53.778 54.840 -0.920 0.000 0.821 63 L CB 1.304 42.899 42.059 -0.774 0.000 1.279 63 L HN 0.237 nan 8.230 nan 0.000 0.412 64 Y N 4.409 124.378 120.300 -0.552 0.000 2.485 64 Y HA 0.602 5.152 4.550 0.001 0.000 0.345 64 Y C -0.628 175.155 175.900 -0.195 0.000 0.998 64 Y CA -0.965 56.865 58.100 -0.451 0.000 1.059 64 Y CB 1.870 39.759 38.460 -0.952 0.000 1.234 64 Y HN 0.450 nan 8.280 nan 0.000 0.461 65 L N 2.911 124.229 121.223 0.160 0.000 2.255 65 L HA 0.391 4.731 4.340 0.001 0.000 0.289 65 L C 0.763 177.766 176.870 0.222 0.000 1.046 65 L CA 0.218 55.163 54.840 0.175 0.000 0.816 65 L CB 0.466 42.615 42.059 0.149 0.000 1.197 65 L HN 0.876 nan 8.230 nan 0.000 0.427 66 T N 0.750 115.447 114.554 0.238 0.000 3.010 66 T HA 0.194 4.544 4.350 0.001 0.000 0.257 66 T C 0.976 175.759 174.700 0.140 0.000 1.020 66 T CA -0.339 61.889 62.100 0.213 0.000 0.938 66 T CB -0.173 68.849 68.868 0.256 0.000 1.049 66 T HN 0.460 nan 8.240 nan 0.000 0.522 67 R N 1.301 121.880 120.500 0.133 0.000 2.537 67 R HA 0.360 4.700 4.340 0.001 0.000 0.281 67 R C 1.462 177.807 176.300 0.075 0.000 0.988 67 R CA 1.626 57.782 56.100 0.093 0.000 1.077 67 R CB -0.504 29.855 30.300 0.098 0.000 0.932 67 R HN 0.508 nan 8.270 nan 0.000 0.409 68 G N 3.143 111.975 108.800 0.053 0.000 2.176 68 G HA2 -0.251 3.709 3.960 0.001 0.000 0.253 68 G HA3 -0.251 3.709 3.960 0.001 0.000 0.253 68 G C 0.324 175.247 174.900 0.039 0.000 0.979 68 G CA 0.257 45.383 45.100 0.044 0.000 0.641 68 G HN 0.578 nan 8.290 nan 0.000 0.530 69 L N -0.963 120.284 121.223 0.041 0.000 3.174 69 L HA 0.386 4.726 4.340 0.001 0.000 0.283 69 L C -0.095 176.781 176.870 0.010 0.000 1.187 69 L CA 0.116 54.975 54.840 0.032 0.000 1.018 69 L CB 0.639 42.734 42.059 0.060 0.000 1.433 69 L HN 0.053 nan 8.230 nan 0.000 0.593 70 E N -0.443 119.760 120.200 0.005 0.000 2.291 70 E HA 0.245 4.595 4.350 0.001 0.000 0.276 70 E C 0.155 176.725 176.600 -0.050 0.000 0.896 70 E CA -0.101 56.286 56.400 -0.022 0.000 0.774 70 E CB 2.118 31.811 29.700 -0.013 0.000 1.227 70 E HN -0.140 nan 8.360 nan 0.000 0.413 71 T N 1.263 115.777 114.554 -0.066 0.000 2.720 71 T HA -0.144 4.206 4.350 0.001 0.000 0.268 71 T C 0.886 175.480 174.700 -0.178 0.000 1.037 71 T CA 1.444 63.489 62.100 -0.092 0.000 1.144 71 T CB -0.037 68.787 68.868 -0.073 0.000 0.864 71 T HN 0.361 nan 8.240 nan 0.000 0.444 72 N N 1.140 119.718 118.700 -0.203 0.000 2.389 72 N HA 0.261 5.001 4.740 0.001 0.000 0.260 72 N C -0.927 174.379 175.510 -0.340 0.000 1.191 72 N CA -0.348 52.469 53.050 -0.387 0.000 0.885 72 N CB 0.620 38.964 38.487 -0.238 0.000 1.162 72 N HN 0.308 nan 8.380 nan 0.000 0.512 73 S N -1.825 113.750 115.700 -0.208 0.000 2.558 73 S HA 0.265 4.735 4.470 0.001 0.000 0.277 73 S C -0.725 173.851 174.600 -0.040 0.000 1.143 73 S CA -0.887 57.241 58.200 -0.119 0.000 0.865 73 S CB 1.813 65.000 63.200 -0.021 0.000 1.102 73 S HN -0.106 nan 8.310 nan 0.000 0.454 74 D N 0.322 120.710 120.400 -0.020 0.000 2.380 74 D HA 0.292 4.933 4.640 0.001 0.000 0.212 74 D C 0.285 176.745 176.300 0.267 0.000 1.021 74 D CA 1.022 55.090 54.000 0.114 0.000 0.884 74 D CB 0.416 41.309 40.800 0.155 0.000 1.001 74 D HN 0.612 nan 8.370 nan 0.000 0.506 75 F N 0.112 120.141 119.950 0.132 0.000 2.711 75 F HA 0.613 5.141 4.527 0.000 0.000 0.313 75 F C -1.733 174.255 175.800 0.314 0.000 1.141 75 F CA -1.768 56.304 58.000 0.120 0.000 0.941 75 F CB 1.117 40.075 39.000 -0.069 0.000 1.349 75 F HN -0.204 nan 8.300 nan 0.000 0.464 76 F N -0.057 120.082 119.950 0.316 0.000 2.628 76 F HA 0.789 5.316 4.527 0.000 0.000 0.309 76 F C -2.364 173.602 175.800 0.277 0.000 1.108 76 F CA -1.712 56.476 58.000 0.314 0.000 0.971 76 F CB 1.236 40.398 39.000 0.269 0.000 1.279 76 F HN 0.486 nan 8.300 nan 0.000 0.441 77 F N 2.458 122.674 119.950 0.443 0.000 2.397 77 F HA 0.585 5.112 4.527 0.001 0.000 0.331 77 F C 0.429 176.394 175.800 0.275 0.000 1.090 77 F CA -0.545 57.567 58.000 0.187 0.000 1.065 77 F CB 1.575 40.646 39.000 0.118 0.000 1.184 77 F HN 0.593 nan 8.300 nan 0.000 0.499 78 R N 4.175 124.844 120.500 0.281 0.000 2.288 78 R HA 0.445 4.785 4.340 0.001 0.000 0.326 78 R C -1.470 174.724 176.300 -0.176 0.000 0.959 78 R CA -0.543 55.504 56.100 -0.088 0.000 0.834 78 R CB 0.358 30.631 30.300 -0.046 0.000 1.157 78 R HN 0.485 nan 8.270 nan 0.000 0.470 79 I N 3.879 124.292 120.570 -0.262 0.000 2.321 79 I HA 0.254 4.424 4.170 0.001 0.000 0.291 79 I C -0.400 175.563 176.117 -0.257 0.000 0.998 79 I CA -0.822 60.330 61.300 -0.245 0.000 1.227 79 I CB 1.162 39.047 38.000 -0.190 0.000 1.368 79 I HN 0.572 nan 8.210 nan 0.000 0.466 80 N N 4.487 123.056 118.700 -0.219 0.000 2.399 80 N HA 0.764 5.504 4.740 0.001 0.000 0.295 80 N C -0.659 174.747 175.510 -0.172 0.000 1.048 80 N CA -0.346 52.609 53.050 -0.159 0.000 0.886 80 N CB 2.200 40.605 38.487 -0.138 0.000 1.185 80 N HN 0.799 nan 8.380 nan 0.000 0.487 81 A N 1.090 123.846 122.820 -0.107 0.000 2.549 81 A HA 0.378 4.699 4.320 0.001 0.000 0.297 81 A C -0.951 176.632 177.584 -0.001 0.000 1.061 81 A CA -0.590 51.398 52.037 -0.082 0.000 0.690 81 A CB 0.452 19.455 19.000 0.006 0.000 1.287 81 A HN 0.729 nan 8.150 nan 0.000 0.402 82 Y N 0.137 120.532 120.300 0.158 0.000 2.516 82 Y HA 0.126 4.677 4.550 0.001 0.000 0.291 82 Y C 0.545 176.626 175.900 0.302 0.000 1.131 82 Y CA 1.052 59.272 58.100 0.199 0.000 1.281 82 Y CB 0.447 38.971 38.460 0.106 0.000 1.013 82 Y HN 0.623 nan 8.280 nan 0.000 0.554 83 D N -0.692 119.890 120.400 0.304 0.000 2.505 83 D HA 0.163 4.804 4.640 0.001 0.000 0.250 83 D C 0.613 176.841 176.300 -0.119 0.000 1.164 83 D CA -0.333 53.734 54.000 0.112 0.000 0.870 83 D CB 1.296 42.151 40.800 0.092 0.000 1.160 83 D HN -0.068 nan 8.370 nan 0.000 0.549 84 L N 4.335 125.231 121.223 -0.544 0.000 2.043 84 L HA -0.101 4.240 4.340 0.001 0.000 0.212 84 L C 2.004 178.723 176.870 -0.252 0.000 1.075 84 L CA 2.467 56.942 54.840 -0.609 0.000 0.752 84 L CB -0.617 40.889 42.059 -0.922 0.000 0.891 84 L HN 0.546 nan 8.230 nan 0.000 0.432 85 A N -1.111 121.601 122.820 -0.180 0.000 1.986 85 A HA -0.265 4.055 4.320 0.001 0.000 0.220 85 A C 2.365 179.926 177.584 -0.039 0.000 1.171 85 A CA 2.115 54.100 52.037 -0.086 0.000 0.640 85 A CB -0.494 18.474 19.000 -0.055 0.000 0.811 85 A HN 0.550 nan 8.150 nan 0.000 0.451 86 K N -0.778 119.608 120.400 -0.023 0.000 2.137 86 K HA 0.141 4.461 4.320 0.001 0.000 0.202 86 K C 2.376 178.983 176.600 0.011 0.000 1.052 86 K CA 0.740 57.042 56.287 0.025 0.000 0.961 86 K CB -0.235 32.298 32.500 0.055 0.000 0.741 86 K HN 0.416 nan 8.250 nan 0.000 0.452 87 A N 1.715 124.519 122.820 -0.026 0.000 1.865 87 A HA -0.303 4.018 4.320 0.001 0.000 0.217 87 A C 2.171 179.755 177.584 0.000 0.000 1.191 87 A CA 1.820 53.840 52.037 -0.028 0.000 0.623 87 A CB -0.756 18.212 19.000 -0.053 0.000 0.826 87 A HN 0.381 nan 8.150 nan 0.000 0.444 88 Q N -0.858 118.926 119.800 -0.027 0.000 2.029 88 Q HA -0.239 4.101 4.340 0.001 0.000 0.209 88 Q C 2.086 178.079 176.000 -0.011 0.000 0.999 88 Q CA 2.890 58.681 55.803 -0.019 0.000 0.857 88 Q CB -0.550 28.168 28.738 -0.034 0.000 0.926 88 Q HN 0.609 nan 8.270 nan 0.000 0.415 89 T N 0.637 115.189 114.554 -0.003 0.000 2.699 89 T HA -0.214 4.137 4.350 0.001 0.000 0.268 89 T C 1.297 175.957 174.700 -0.066 0.000 1.036 89 T CA 1.553 63.654 62.100 0.001 0.000 1.147 89 T CB -0.536 68.369 68.868 0.061 0.000 0.862 89 T HN 0.418 nan 8.240 nan 0.000 0.446 90 F N 1.369 121.157 119.950 -0.271 0.000 2.113 90 F HA -0.051 4.476 4.527 0.001 0.000 0.297 90 F C 2.144 177.784 175.800 -0.266 0.000 1.103 90 F CA 1.097 58.811 58.000 -0.476 0.000 1.248 90 F CB -0.288 38.374 39.000 -0.563 0.000 0.999 90 F HN -0.029 nan 8.300 nan 0.000 0.475 91 M N 0.066 119.584 119.600 -0.137 0.000 2.213 91 M HA -0.140 4.340 4.480 0.001 0.000 0.263 91 M C 2.287 178.539 176.300 -0.080 0.000 1.062 91 M CA 1.393 56.620 55.300 -0.122 0.000 1.105 91 M CB -1.350 31.268 32.600 0.030 0.000 1.385 91 M HN 0.187 nan 8.290 nan 0.000 0.417 92 R N 0.209 120.657 120.500 -0.087 0.000 2.115 92 R HA -0.078 4.262 4.340 0.001 0.000 0.226 92 R C 1.818 178.054 176.300 -0.106 0.000 1.100 92 R CA 1.063 57.131 56.100 -0.054 0.000 0.980 92 R CB 0.155 30.434 30.300 -0.034 0.000 0.875 92 R HN 0.423 nan 8.270 nan 0.000 0.445 93 E N -0.849 119.234 120.200 -0.195 0.000 2.299 93 E HA -0.126 4.224 4.350 0.001 0.000 0.193 93 E C 1.276 177.708 176.600 -0.280 0.000 0.998 93 E CA 0.362 56.643 56.400 -0.198 0.000 0.851 93 E CB 0.056 29.672 29.700 -0.140 0.000 0.795 93 E HN 0.269 nan 8.360 nan 0.000 0.492 94 F N 1.999 121.621 119.950 -0.547 0.000 2.113 94 F HA -0.072 4.455 4.527 0.000 0.000 0.297 94 F C 1.882 177.526 175.800 -0.261 0.000 1.103 94 F CA 1.279 58.976 58.000 -0.506 0.000 1.248 94 F CB 0.113 38.683 39.000 -0.717 0.000 0.999 94 F HN -0.238 nan 8.300 nan 0.000 0.475 95 R N -0.347 120.000 120.500 -0.254 0.000 2.377 95 R HA -0.043 4.297 4.340 0.001 0.000 0.207 95 R C 1.774 177.931 176.300 -0.239 0.000 1.075 95 R CA 0.873 56.842 56.100 -0.219 0.000 1.035 95 R CB -0.490 29.846 30.300 0.060 0.000 0.857 95 R HN 0.225 nan 8.270 nan 0.000 0.475 96 S N -0.559 114.985 115.700 -0.260 0.000 2.524 96 S HA 0.046 4.516 4.470 0.001 0.000 0.215 96 S C 0.714 175.192 174.600 -0.202 0.000 0.986 96 S CA 0.011 58.105 58.200 -0.177 0.000 0.911 96 S CB 0.577 63.705 63.200 -0.120 0.000 0.805 96 S HN 0.190 nan 8.310 nan 0.000 0.501 97 T N 1.300 115.654 114.554 -0.334 0.000 2.754 97 T HA 0.121 4.472 4.350 0.001 0.000 0.286 97 T C 1.507 176.067 174.700 -0.232 0.000 0.997 97 T CA 0.118 62.045 62.100 -0.288 0.000 0.982 97 T CB 0.914 69.524 68.868 -0.430 0.000 1.027 97 T HN 0.166 nan 8.240 nan 0.000 0.529 98 T N 1.456 115.941 114.554 -0.115 0.000 2.788 98 T HA -0.095 4.255 4.350 0.001 0.000 0.268 98 T C 2.079 176.809 174.700 0.050 0.000 1.044 98 T CA 1.094 63.198 62.100 0.006 0.000 1.139 98 T CB -0.216 68.701 68.868 0.081 0.000 0.867 98 T HN 0.382 nan 8.240 nan 0.000 0.454 99 V N 1.502 121.352 119.914 -0.107 0.000 2.307 99 V HA -0.040 4.080 4.120 0.001 0.000 0.245 99 V C 2.950 178.862 176.094 -0.303 0.000 1.045 99 V CA 1.859 63.988 62.300 -0.284 0.000 1.024 99 V CB -1.463 30.158 31.823 -0.337 0.000 0.651 99 V HN 0.569 nan 8.190 nan 0.000 0.449 100 G N -0.141 108.290 108.800 -0.615 0.000 2.469 100 G HA2 -0.279 3.681 3.960 0.001 0.000 0.220 100 G HA3 -0.279 3.681 3.960 0.001 0.000 0.220 100 G C 1.629 176.394 174.900 -0.225 0.000 1.136 100 G CA 0.894 45.581 45.100 -0.689 0.000 0.759 100 G HN 0.484 nan 8.290 nan 0.000 0.562 101 K N -0.079 120.234 120.400 -0.146 0.000 2.365 101 K HA 0.004 4.324 4.320 0.001 0.000 0.199 101 K C 0.933 177.566 176.600 0.055 0.000 1.045 101 K CA 0.807 57.079 56.287 -0.025 0.000 0.962 101 K CB 0.031 32.525 32.500 -0.010 0.000 0.759 101 K HN 0.299 nan 8.250 nan 0.000 0.469 102 N N -0.220 118.527 118.700 0.079 0.000 2.275 102 N HA 0.142 4.882 4.740 0.001 0.000 0.236 102 N C -1.162 174.420 175.510 0.120 0.000 1.154 102 N CA -0.256 52.890 53.050 0.161 0.000 0.866 102 N CB 1.592 40.305 38.487 0.376 0.000 1.093 102 N HN 0.020 nan 8.380 nan 0.000 0.515 103 A N 0.089 122.984 122.820 0.125 0.000 2.422 103 A HA 0.489 4.810 4.320 0.001 0.000 0.302 103 A C -1.257 176.505 177.584 0.296 0.000 1.041 103 A CA -0.828 51.334 52.037 0.208 0.000 0.708 103 A CB 1.338 20.490 19.000 0.253 0.000 1.257 103 A HN -0.006 nan 8.150 nan 0.000 0.414 104 D N 0.826 121.389 120.400 0.272 0.000 2.313 104 D HA 0.384 5.024 4.640 0.001 0.000 0.247 104 D C -0.106 176.327 176.300 0.221 0.000 1.094 104 D CA 0.029 54.172 54.000 0.239 0.000 0.925 104 D CB 1.648 42.583 40.800 0.225 0.000 1.188 104 D HN 0.171 nan 8.370 nan 0.000 0.430 105 V N 2.118 122.032 119.914 0.001 0.000 2.432 105 V HA 0.102 4.222 4.120 0.001 0.000 0.275 105 V C 0.385 176.376 176.094 -0.172 0.000 1.043 105 V CA -0.092 62.054 62.300 -0.257 0.000 0.925 105 V CB 0.919 32.559 31.823 -0.306 0.000 0.985 105 V HN 0.496 nan 8.190 nan 0.000 0.466 106 F N 1.345 121.146 119.950 -0.250 0.000 2.712 106 F HA 0.393 4.920 4.527 0.001 0.000 0.297 106 F C 1.131 176.850 175.800 -0.135 0.000 1.114 106 F CA 0.187 58.097 58.000 -0.149 0.000 1.305 106 F CB 0.854 39.786 39.000 -0.114 0.000 1.086 106 F HN 0.391 nan 8.300 nan 0.000 0.599 107 E N -0.384 119.803 120.200 -0.023 0.000 2.366 107 E HA 0.417 4.768 4.350 0.001 0.000 0.278 107 E C -1.244 175.313 176.600 -0.072 0.000 0.923 107 E CA -0.252 56.119 56.400 -0.048 0.000 0.761 107 E CB 2.572 32.250 29.700 -0.037 0.000 1.231 107 E HN -0.192 nan 8.360 nan 0.000 0.443 108 T N 2.002 116.531 114.554 -0.041 0.000 3.032 108 T HA 0.549 4.899 4.350 0.001 0.000 0.312 108 T C -0.573 174.144 174.700 0.029 0.000 1.078 108 T CA -0.569 61.530 62.100 -0.002 0.000 1.028 108 T CB 0.875 69.728 68.868 -0.025 0.000 1.091 108 T HN 0.213 nan 8.240 nan 0.000 0.457 109 L N 2.727 124.004 121.223 0.091 0.000 2.404 109 L HA 0.667 5.007 4.340 0.001 0.000 0.272 109 L C -0.627 176.330 176.870 0.145 0.000 0.980 109 L CA -1.014 53.881 54.840 0.093 0.000 0.836 109 L CB 1.953 44.043 42.059 0.052 0.000 1.238 109 L HN 0.383 nan 8.230 nan 0.000 0.408 110 V N 2.085 122.062 119.914 0.104 0.000 2.532 110 V HA 0.925 5.046 4.120 0.001 0.000 0.295 110 V C 0.473 176.664 176.094 0.161 0.000 1.041 110 V CA -0.172 62.202 62.300 0.123 0.000 0.926 110 V CB 1.631 33.508 31.823 0.091 0.000 0.992 110 V HN 0.901 nan 8.190 nan 0.000 0.457 111 G N 2.122 111.051 108.800 0.215 0.000 2.600 111 G HA2 0.629 4.590 3.960 0.001 0.000 0.293 111 G HA3 0.629 4.590 3.960 0.001 0.000 0.293 111 G C -2.008 173.087 174.900 0.325 0.000 1.408 111 G CA -0.439 44.820 45.100 0.264 0.000 0.782 111 G HN 0.779 nan 8.290 nan 0.000 0.482 112 V N -0.568 119.523 119.914 0.294 0.000 2.851 112 V HA 0.671 4.791 4.120 0.001 0.000 0.307 112 V C -0.040 176.170 176.094 0.192 0.000 1.129 112 V CA -0.447 61.903 62.300 0.084 0.000 0.932 112 V CB 2.078 33.751 31.823 -0.249 0.000 1.024 112 V HN 0.956 nan 8.190 nan 0.000 0.426 113 T N 6.961 121.562 114.554 0.079 0.000 2.902 113 T HA 0.300 4.650 4.350 0.001 0.000 0.301 113 T C -0.247 174.456 174.700 0.006 0.000 1.012 113 T CA 0.377 62.488 62.100 0.018 0.000 1.151 113 T CB 0.034 68.849 68.868 -0.089 0.000 0.946 113 T HN 0.688 nan 8.240 nan 0.000 0.542 114 K N 3.507 123.935 120.400 0.047 0.000 2.400 114 K HA 0.554 4.875 4.320 0.001 0.000 0.246 114 K C -2.413 174.160 176.600 -0.045 0.000 0.995 114 K CA -2.031 54.196 56.287 -0.100 0.000 0.840 114 K CB 1.061 33.321 32.500 -0.400 0.000 1.293 114 K HN 0.323 nan 8.250 nan 0.000 0.445 115 P HA 0.105 nan 4.420 nan 0.000 0.272 115 P C -0.429 176.857 177.300 -0.022 0.000 1.240 115 P CA -0.351 62.730 63.100 -0.031 0.000 0.791 115 P CB 0.432 32.110 31.700 -0.037 0.000 0.978 116 L N 2.187 123.413 121.223 0.006 0.000 2.490 116 L HA 0.002 4.343 4.340 0.001 0.000 0.274 116 L C 1.613 178.461 176.870 -0.036 0.000 1.201 116 L CA 0.198 55.053 54.840 0.024 0.000 0.869 116 L CB -0.138 41.947 42.059 0.043 0.000 1.123 116 L HN 0.355 nan 8.230 nan 0.000 0.484 117 N N 1.271 119.917 118.700 -0.090 0.000 2.388 117 N HA -0.008 4.733 4.740 0.001 0.000 0.176 117 N C 0.657 175.901 175.510 -0.443 0.000 1.062 117 N CA 0.831 53.683 53.050 -0.331 0.000 0.895 117 N CB 0.446 38.591 38.487 -0.569 0.000 1.018 117 N HN 0.550 nan 8.380 nan 0.000 0.456 118 Y N -0.002 120.335 120.300 0.061 0.000 2.886 118 Y HA 0.358 4.908 4.550 0.001 0.000 0.244 118 Y C 0.961 176.884 175.900 0.038 0.000 1.017 118 Y CA -0.236 57.891 58.100 0.046 0.000 1.389 118 Y CB 0.354 38.841 38.460 0.044 0.000 1.477 118 Y HN -0.175 nan 8.280 nan 0.000 0.466 119 I N 2.292 122.988 120.570 0.209 0.000 3.184 119 I HA 0.138 4.308 4.170 0.001 0.000 0.311 119 I C 0.542 176.713 176.117 0.091 0.000 1.243 119 I CA -0.110 61.271 61.300 0.135 0.000 1.393 119 I CB -1.967 36.111 38.000 0.129 0.000 1.471 119 I HN 0.112 nan 8.210 nan 0.000 0.540 120 S N 0.494 116.238 115.700 0.073 0.000 2.669 120 S HA 0.278 4.749 4.470 0.001 0.000 0.270 120 S C 1.215 175.840 174.600 0.041 0.000 1.225 120 S CA -0.601 57.626 58.200 0.046 0.000 0.991 120 S CB 2.120 65.336 63.200 0.026 0.000 0.987 120 S HN 0.400 nan 8.310 nan 0.000 0.552 121 K N 0.141 120.560 120.400 0.031 0.000 2.152 121 K HA -0.158 4.162 4.320 0.001 0.000 0.206 121 K C 0.874 177.489 176.600 0.025 0.000 1.048 121 K CA 1.871 58.175 56.287 0.027 0.000 0.933 121 K CB -0.217 32.297 32.500 0.022 0.000 0.721 121 K HN 0.644 nan 8.250 nan 0.000 0.447 122 D N -0.191 120.222 120.400 0.022 0.000 2.183 122 D HA -0.054 4.586 4.640 0.001 0.000 0.205 122 D C 1.570 177.885 176.300 0.025 0.000 0.962 122 D CA 1.067 55.078 54.000 0.019 0.000 0.849 122 D CB 0.234 41.041 40.800 0.012 0.000 0.978 122 D HN 0.141 nan 8.370 nan 0.000 0.488 123 K N -0.400 120.020 120.400 0.034 0.000 2.242 123 K HA 0.127 4.448 4.320 0.001 0.000 0.200 123 K C 0.615 177.246 176.600 0.053 0.000 1.050 123 K CA 0.268 56.581 56.287 0.045 0.000 0.981 123 K CB 0.635 33.170 32.500 0.057 0.000 0.795 123 K HN -0.185 nan 8.250 nan 0.000 0.477 124 S N 0.699 116.433 115.700 0.056 0.000 2.407 124 S HA 0.218 4.688 4.470 0.001 0.000 0.166 124 S C -2.304 172.325 174.600 0.047 0.000 1.445 124 S CA -1.322 56.910 58.200 0.055 0.000 1.260 124 S CB 0.532 63.775 63.200 0.070 0.000 1.401 124 S HN -0.031 nan 8.310 nan 0.000 0.379 125 P HA -0.094 nan 4.420 nan 0.000 0.217 125 P C 1.597 178.917 177.300 0.033 0.000 1.151 125 P CA 1.525 64.645 63.100 0.033 0.000 0.849 125 P CB -0.178 31.538 31.700 0.026 0.000 0.787 126 G N 0.464 109.284 108.800 0.033 0.000 2.434 126 G HA2 -0.179 3.781 3.960 0.001 0.000 0.214 126 G HA3 -0.179 3.781 3.960 0.001 0.000 0.214 126 G C 1.728 176.650 174.900 0.037 0.000 1.202 126 G CA 0.581 45.699 45.100 0.031 0.000 0.788 126 G HN 0.223 nan 8.290 nan 0.000 0.539 127 L N 0.744 121.993 121.223 0.043 0.000 2.046 127 L HA -0.124 4.216 4.340 0.001 0.000 0.208 127 L C 2.733 179.637 176.870 0.056 0.000 1.077 127 L CA 1.176 56.047 54.840 0.052 0.000 0.747 127 L CB -0.503 41.593 42.059 0.062 0.000 0.896 127 L HN 0.312 nan 8.230 nan 0.000 0.432 128 N N 0.707 119.441 118.700 0.056 0.000 2.061 128 N HA -0.251 4.489 4.740 0.001 0.000 0.193 128 N C 1.876 177.416 175.510 0.049 0.000 1.030 128 N CA 1.728 54.811 53.050 0.056 0.000 0.856 128 N CB 0.077 38.594 38.487 0.050 0.000 1.023 128 N HN 0.337 nan 8.380 nan 0.000 0.424 129 A N 0.496 123.341 122.820 0.041 0.000 1.917 129 A HA -0.079 4.241 4.320 0.001 0.000 0.219 129 A C 2.378 179.985 177.584 0.039 0.000 1.182 129 A CA 2.099 54.158 52.037 0.036 0.000 0.633 129 A CB -1.407 17.611 19.000 0.030 0.000 0.819 129 A HN 0.528 nan 8.150 nan 0.000 0.448 130 G N -0.277 108.548 108.800 0.042 0.000 2.421 130 G HA2 -0.154 3.806 3.960 0.001 0.000 0.216 130 G HA3 -0.154 3.806 3.960 0.001 0.000 0.216 130 G C 1.499 176.432 174.900 0.055 0.000 1.171 130 G CA 1.184 46.311 45.100 0.044 0.000 0.775 130 G HN 0.547 nan 8.290 nan 0.000 0.543 131 L N 1.778 123.039 121.223 0.064 0.000 2.042 131 L HA -0.070 4.270 4.340 0.001 0.000 0.210 131 L C 3.014 179.926 176.870 0.070 0.000 1.076 131 L CA 2.778 57.664 54.840 0.076 0.000 0.749 131 L CB -0.439 41.670 42.059 0.084 0.000 0.893 131 L HN 0.346 nan 8.230 nan 0.000 0.432 132 S N -2.043 113.692 115.700 0.059 0.000 2.439 132 S HA -0.016 4.455 4.470 0.001 0.000 0.224 132 S C 1.504 176.134 174.600 0.050 0.000 1.029 132 S CA 0.366 58.598 58.200 0.053 0.000 0.946 132 S CB -0.802 62.425 63.200 0.045 0.000 0.797 132 S HN 0.564 nan 8.310 nan 0.000 0.504 133 S N 1.385 117.113 115.700 0.046 0.000 2.699 133 S HA 0.719 5.189 4.470 0.001 0.000 0.251 133 S C 0.067 174.695 174.600 0.047 0.000 1.179 133 S CA -0.384 57.841 58.200 0.043 0.000 1.200 133 S CB -0.380 62.840 63.200 0.034 0.000 0.848 133 S HN 0.707 nan 8.310 nan 0.000 0.472 134 A N 1.066 123.921 122.820 0.060 0.000 2.365 134 A HA 0.837 5.157 4.320 0.001 0.000 0.318 134 A C -0.126 177.510 177.584 0.086 0.000 1.091 134 A CA -0.683 51.395 52.037 0.068 0.000 0.763 134 A CB 1.862 20.909 19.000 0.078 0.000 1.248 134 A HN 0.511 nan 8.150 nan 0.000 0.442 135 T N 0.512 115.120 114.554 0.091 0.000 2.993 135 T HA 0.486 4.837 4.350 0.001 0.000 0.312 135 T C -1.374 173.412 174.700 0.142 0.000 1.115 135 T CA -0.303 61.866 62.100 0.115 0.000 1.027 135 T CB 0.699 69.617 68.868 0.083 0.000 1.116 135 T HN 0.658 nan 8.240 nan 0.000 0.464 136 Y N 3.700 124.034 120.300 0.057 0.000 2.442 136 Y HA 0.511 5.061 4.550 0.000 0.000 0.330 136 Y C 0.294 176.221 175.900 0.045 0.000 1.129 136 Y CA 0.598 58.734 58.100 0.059 0.000 1.365 136 Y CB 0.569 39.070 38.460 0.068 0.000 1.233 136 Y HN 0.729 nan 8.280 nan 0.000 0.529 137 S N 3.501 119.024 115.700 -0.294 0.000 2.704 137 S HA 0.798 5.268 4.470 0.001 0.000 0.305 137 S C 0.044 174.474 174.600 -0.283 0.000 1.107 137 S CA -0.337 57.764 58.200 -0.166 0.000 0.993 137 S CB 1.340 64.470 63.200 -0.117 0.000 1.110 137 S HN 1.343 nan 8.310 nan 0.000 0.534 138 G N 2.035 110.795 108.800 -0.066 0.000 2.752 138 G HA2 -0.152 3.809 3.960 0.001 0.000 0.234 138 G HA3 -0.152 3.809 3.960 0.001 0.000 0.234 138 G C -2.910 172.064 174.900 0.123 0.000 1.367 138 G CA -0.809 44.281 45.100 -0.017 0.000 0.879 138 G HN 0.603 nan 8.290 nan 0.000 0.563 139 P HA 0.429 nan 4.420 nan 0.000 0.268 139 P C 0.353 177.787 177.300 0.225 0.000 1.208 139 P CA 0.704 63.887 63.100 0.139 0.000 0.777 139 P CB 0.134 31.886 31.700 0.087 0.000 0.875 140 A N 4.160 127.048 122.820 0.113 0.000 2.548 140 A HA 0.223 4.543 4.320 0.001 0.000 0.247 140 A C -1.721 175.877 177.584 0.023 0.000 1.067 140 A CA -0.890 51.173 52.037 0.043 0.000 0.757 140 A CB -1.367 17.625 19.000 -0.014 0.000 0.996 140 A HN 0.420 nan 8.150 nan 0.000 0.504 141 P HA 0.072 nan 4.420 nan 0.000 0.263 141 P C 0.185 177.413 177.300 -0.119 0.000 1.195 141 P CA 0.214 63.310 63.100 -0.005 0.000 0.762 141 P CB 0.618 32.287 31.700 -0.053 0.000 0.799 142 R N 1.970 122.333 120.500 -0.228 0.000 2.210 142 R HA 0.073 4.413 4.340 0.001 0.000 0.203 142 R C 0.225 176.143 176.300 -0.637 0.000 1.010 142 R CA 0.772 56.565 56.100 -0.512 0.000 1.008 142 R CB 0.045 29.880 30.300 -0.775 0.000 0.923 142 R HN 0.519 nan 8.270 nan 0.000 0.469 143 Y N -1.200 119.058 120.300 -0.070 0.000 2.487 143 Y HA 0.460 5.010 4.550 0.001 0.000 0.337 143 Y C -0.170 175.641 175.900 -0.148 0.000 1.076 143 Y CA -1.133 56.908 58.100 -0.097 0.000 1.115 143 Y CB 1.628 40.019 38.460 -0.115 0.000 1.235 143 Y HN -0.361 nan 8.280 nan 0.000 0.468 144 V N 4.647 124.554 119.914 -0.012 0.000 2.680 144 V HA 0.661 4.781 4.120 0.001 0.000 0.309 144 V C -1.222 174.737 176.094 -0.226 0.000 1.052 144 V CA -0.806 61.364 62.300 -0.216 0.000 0.908 144 V CB 1.440 33.041 31.823 -0.370 0.000 1.001 144 V HN 0.627 nan 8.190 nan 0.000 0.431 145 I N 6.281 126.642 120.570 -0.347 0.000 2.545 145 I HA 0.572 4.742 4.170 0.001 0.000 0.292 145 I C -0.788 175.187 176.117 -0.236 0.000 1.040 145 I CA -0.770 60.362 61.300 -0.281 0.000 1.068 145 I CB 1.734 39.499 38.000 -0.391 0.000 1.251 145 I HN 0.287 nan 8.210 nan 0.000 0.424 146 V N 6.760 126.528 119.914 -0.244 0.000 2.531 146 V HA 0.554 4.675 4.120 0.001 0.000 0.301 146 V C -0.274 175.678 176.094 -0.236 0.000 1.034 146 V CA -0.406 61.717 62.300 -0.296 0.000 0.865 146 V CB 2.573 34.101 31.823 -0.491 0.000 0.995 146 V HN 0.526 nan 8.190 nan 0.000 0.424 147 I N 6.917 127.391 120.570 -0.160 0.000 2.500 147 I HA 0.401 4.571 4.170 0.001 0.000 0.286 147 I C -2.628 173.432 176.117 -0.096 0.000 1.063 147 I CA -1.838 59.387 61.300 -0.125 0.000 1.062 147 I CB 3.002 40.946 38.000 -0.094 0.000 1.223 147 I HN 0.422 nan 8.210 nan 0.000 0.435 148 P HA 0.231 nan 4.420 nan 0.000 0.281 148 P C -0.815 176.524 177.300 0.065 0.000 1.252 148 P CA -0.218 62.873 63.100 -0.016 0.000 0.778 148 P CB 1.599 33.280 31.700 -0.033 0.000 0.895 149 V N 4.159 124.180 119.914 0.179 0.000 2.540 149 V HA 0.494 4.615 4.120 0.001 0.000 0.302 149 V C 0.137 176.438 176.094 0.345 0.000 1.035 149 V CA -0.514 61.953 62.300 0.278 0.000 0.873 149 V CB 1.891 33.909 31.823 0.326 0.000 0.992 149 V HN 0.519 nan 8.190 nan 0.000 0.428 150 K N 3.969 124.546 120.400 0.296 0.000 2.471 150 K HA 0.599 4.920 4.320 0.001 0.000 0.252 150 K C -0.932 175.855 176.600 0.312 0.000 0.938 150 K CA -0.701 55.749 56.287 0.272 0.000 0.796 150 K CB 1.746 34.354 32.500 0.181 0.000 1.161 150 K HN 0.653 nan 8.250 nan 0.000 0.425 151 K N 2.081 122.677 120.400 0.327 0.000 2.123 151 K HA 0.240 4.560 4.320 0.001 0.000 0.248 151 K C -0.166 176.627 176.600 0.323 0.000 0.969 151 K CA -1.112 55.286 56.287 0.185 0.000 0.882 151 K CB 0.945 33.278 32.500 -0.279 0.000 1.080 151 K HN 0.732 nan 8.250 nan 0.000 0.441 152 N N 0.080 118.957 118.700 0.296 0.000 2.408 152 N HA 0.091 4.831 4.740 0.001 0.000 0.260 152 N C 0.635 176.402 175.510 0.427 0.000 1.242 152 N CA -0.130 53.118 53.050 0.329 0.000 0.959 152 N CB 0.365 39.002 38.487 0.250 0.000 1.201 152 N HN 0.547 nan 8.380 nan 0.000 0.511 153 A N -0.324 122.706 122.820 0.350 0.000 2.024 153 A HA -0.184 4.136 4.320 0.001 0.000 0.220 153 A C 1.838 179.598 177.584 0.295 0.000 1.164 153 A CA 1.166 53.406 52.037 0.337 0.000 0.643 153 A CB -0.723 18.406 19.000 0.214 0.000 0.806 153 A HN 0.756 nan 8.150 nan 0.000 0.451 154 E N -0.845 119.526 120.200 0.285 0.000 2.085 154 E HA -0.206 4.145 4.350 0.001 0.000 0.194 154 E C 1.820 178.538 176.600 0.196 0.000 0.994 154 E CA 1.145 57.709 56.400 0.273 0.000 0.801 154 E CB -0.377 29.538 29.700 0.359 0.000 0.743 154 E HN 0.941 nan 8.360 nan 0.000 0.453 155 W N 0.562 121.842 121.300 -0.034 0.000 2.380 155 W HA -0.216 4.445 4.660 0.001 0.000 0.317 155 W C 1.529 177.835 176.519 -0.355 0.000 1.196 155 W CA 1.069 58.092 57.345 -0.536 0.000 1.307 155 W CB -0.978 28.060 29.460 -0.703 0.000 1.157 155 W HN 0.081 nan 8.180 nan 0.000 0.483 156 W N 1.072 122.366 121.300 -0.010 0.000 2.424 156 W HA -0.193 4.467 4.660 0.001 0.000 0.264 156 W C 1.759 178.193 176.519 -0.142 0.000 1.229 156 W CA 1.132 58.428 57.345 -0.082 0.000 1.208 156 W CB -0.881 28.649 29.460 0.117 0.000 1.127 156 W HN -0.020 nan 8.180 nan 0.000 0.588 157 N N -0.524 118.217 118.700 0.067 0.000 2.398 157 N HA 0.079 4.820 4.740 0.001 0.000 0.188 157 N C 0.355 175.814 175.510 -0.085 0.000 1.122 157 N CA 0.330 53.394 53.050 0.022 0.000 0.866 157 N CB -0.038 38.486 38.487 0.062 0.000 0.970 157 N HN -0.036 nan 8.380 nan 0.000 0.462 158 M N 0.307 119.760 119.600 -0.244 0.000 2.288 158 M HA 0.193 4.673 4.480 0.001 0.000 0.334 158 M C 0.607 176.749 176.300 -0.263 0.000 1.150 158 M CA -0.574 54.553 55.300 -0.289 0.000 1.118 158 M CB 1.165 33.464 32.600 -0.502 0.000 1.501 158 M HN 0.048 nan 8.290 nan 0.000 0.462 159 S N 1.469 117.061 115.700 -0.180 0.000 2.584 159 S HA 0.162 4.632 4.470 0.001 0.000 0.270 159 S C -2.115 172.404 174.600 -0.135 0.000 1.346 159 S CA -1.046 57.083 58.200 -0.119 0.000 1.018 159 S CB 0.153 63.306 63.200 -0.077 0.000 0.899 159 S HN 0.456 nan 8.310 nan 0.000 0.542 160 P HA -0.062 nan 4.420 nan 0.000 0.219 160 P C 0.917 178.223 177.300 0.011 0.000 1.146 160 P CA 1.099 64.202 63.100 0.006 0.000 0.808 160 P CB 0.016 31.738 31.700 0.035 0.000 0.779 161 E N -0.169 120.016 120.200 -0.026 0.000 2.072 161 E HA -0.160 4.190 4.350 0.001 0.000 0.191 161 E C 1.900 178.460 176.600 -0.068 0.000 0.985 161 E CA 1.168 57.554 56.400 -0.023 0.000 0.801 161 E CB -0.700 28.986 29.700 -0.023 0.000 0.750 161 E HN 0.420 nan 8.360 nan 0.000 0.452 162 E N 0.274 120.399 120.200 -0.125 0.000 2.107 162 E HA -0.081 4.270 4.350 0.001 0.000 0.191 162 E C 2.081 178.516 176.600 -0.276 0.000 0.982 162 E CA 0.648 56.944 56.400 -0.173 0.000 0.809 162 E CB -0.067 29.518 29.700 -0.191 0.000 0.756 162 E HN 0.122 nan 8.360 nan 0.000 0.459 163 R N 0.382 120.639 120.500 -0.405 0.000 2.148 163 R HA -0.073 4.267 4.340 0.001 0.000 0.223 163 R C 2.381 178.435 176.300 -0.409 0.000 1.088 163 R CA 0.531 56.253 56.100 -0.630 0.000 0.985 163 R CB -0.173 29.608 30.300 -0.866 0.000 0.880 163 R HN 0.126 nan 8.270 nan 0.000 0.451 164 L N 1.439 122.556 121.223 -0.177 0.000 2.109 164 L HA -0.079 4.262 4.340 0.001 0.000 0.207 164 L C 2.132 178.951 176.870 -0.084 0.000 1.086 164 L CA 1.789 56.581 54.840 -0.079 0.000 0.760 164 L CB -0.351 41.790 42.059 0.137 0.000 0.910 164 L HN -0.068 nan 8.230 nan 0.000 0.437 165 K N -0.790 119.569 120.400 -0.068 0.000 2.147 165 K HA -0.179 4.141 4.320 0.001 0.000 0.205 165 K C 1.762 178.342 176.600 -0.033 0.000 1.049 165 K CA 1.362 57.628 56.287 -0.035 0.000 0.936 165 K CB -0.007 32.476 32.500 -0.029 0.000 0.722 165 K HN 0.326 nan 8.250 nan 0.000 0.446 166 E N 0.396 120.562 120.200 -0.057 0.000 2.107 166 E HA -0.108 4.242 4.350 0.001 0.000 0.191 166 E C 1.887 178.476 176.600 -0.018 0.000 0.982 166 E CA 0.938 57.340 56.400 0.003 0.000 0.809 166 E CB -0.060 29.706 29.700 0.110 0.000 0.756 166 E HN 0.352 nan 8.360 nan 0.000 0.459 167 M N 0.349 119.873 119.600 -0.128 0.000 2.419 167 M HA -0.002 4.478 4.480 0.001 0.000 0.264 167 M C 1.686 177.979 176.300 -0.011 0.000 1.082 167 M CA 0.862 56.066 55.300 -0.161 0.000 1.119 167 M CB -0.560 31.789 32.600 -0.419 0.000 1.398 167 M HN 0.102 nan 8.290 nan 0.000 0.453 168 E N -0.244 119.955 120.200 -0.000 0.000 2.107 168 E HA -0.093 4.257 4.350 0.001 0.000 0.191 168 E C 2.135 178.768 176.600 0.055 0.000 0.982 168 E CA 0.836 57.260 56.400 0.040 0.000 0.809 168 E CB 0.108 29.826 29.700 0.031 0.000 0.756 168 E HN 0.206 nan 8.360 nan 0.000 0.459 169 V N 0.861 120.803 119.914 0.046 0.000 2.332 169 V HA -0.301 3.819 4.120 0.001 0.000 0.248 169 V C 2.256 178.398 176.094 0.080 0.000 1.055 169 V CA 2.347 64.677 62.300 0.050 0.000 1.038 169 V CB -0.613 31.232 31.823 0.037 0.000 0.651 169 V HN 0.376 nan 8.190 nan 0.000 0.450 170 H N -0.010 119.050 119.070 -0.017 0.000 2.387 170 H HA -0.163 4.393 4.556 0.001 0.000 0.299 170 H C 2.281 177.617 175.328 0.013 0.000 1.099 170 H CA 2.131 58.172 56.048 -0.013 0.000 1.315 170 H CB 0.071 29.808 29.762 -0.041 0.000 1.380 170 H HN 0.401 nan 8.280 nan 0.000 0.513 171 T N -0.893 113.793 114.554 0.220 0.000 2.937 171 T HA -0.081 4.269 4.350 0.001 0.000 0.260 171 T C 1.897 176.653 174.700 0.094 0.000 1.051 171 T CA 1.226 63.430 62.100 0.173 0.000 1.141 171 T CB -0.248 68.715 68.868 0.158 0.000 0.879 171 T HN 0.418 nan 8.240 nan 0.000 0.459 172 T N 2.856 117.452 114.554 0.069 0.000 2.607 172 T HA -0.091 4.259 4.350 0.001 0.000 0.267 172 T C -0.262 174.461 174.700 0.040 0.000 1.049 172 T CA 1.507 63.636 62.100 0.047 0.000 1.162 172 T CB -1.211 67.677 68.868 0.034 0.000 0.863 172 T HN 0.423 nan 8.240 nan 0.000 0.424 173 P HA 0.038 nan 4.420 nan 0.000 0.233 173 P C 1.192 178.556 177.300 0.107 0.000 1.167 173 P CA 1.087 64.215 63.100 0.048 0.000 0.770 173 P CB -0.238 31.483 31.700 0.036 0.000 0.837 174 T N -3.587 111.020 114.554 0.090 0.000 3.037 174 T HA 0.142 4.492 4.350 0.001 0.000 0.252 174 T C 1.971 176.778 174.700 0.178 0.000 1.073 174 T CA -0.078 62.117 62.100 0.158 0.000 1.091 174 T CB -0.917 67.942 68.868 -0.014 0.000 0.935 174 T HN -0.039 nan 8.240 nan 0.000 0.488 175 L N 1.314 122.606 121.223 0.115 0.000 2.043 175 L HA -0.070 4.270 4.340 0.001 0.000 0.212 175 L C 3.217 180.131 176.870 0.074 0.000 1.075 175 L CA 1.529 56.429 54.840 0.100 0.000 0.752 175 L CB -0.765 41.337 42.059 0.071 0.000 0.891 175 L HN 0.402 nan 8.230 nan 0.000 0.432 176 A N -1.278 121.552 122.820 0.016 0.000 2.178 176 A HA -0.207 4.113 4.320 0.001 0.000 0.218 176 A C 1.819 179.309 177.584 -0.157 0.000 1.157 176 A CA 1.172 53.155 52.037 -0.089 0.000 0.689 176 A CB -0.690 18.209 19.000 -0.167 0.000 0.787 176 A HN 0.442 nan 8.150 nan 0.000 0.465 177 Y N -0.536 119.763 120.300 -0.001 0.000 2.544 177 Y HA 0.139 4.690 4.550 0.001 0.000 0.286 177 Y C 1.686 177.615 175.900 0.048 0.000 1.141 177 Y CA 0.437 58.540 58.100 0.005 0.000 1.299 177 Y CB -0.158 38.289 38.460 -0.021 0.000 1.030 177 Y HN 0.213 nan 8.280 nan 0.000 0.543 178 L N -0.201 121.132 121.223 0.184 0.000 2.633 178 L HA -0.121 4.219 4.340 0.001 0.000 0.235 178 L C 1.988 178.931 176.870 0.122 0.000 1.163 178 L CA 0.507 55.457 54.840 0.183 0.000 0.859 178 L CB -0.554 41.602 42.059 0.163 0.000 0.973 178 L HN 0.215 nan 8.230 nan 0.000 0.451 179 V N -4.640 115.285 119.914 0.019 0.000 3.129 179 V HA 0.035 4.156 4.120 0.001 0.000 0.259 179 V C 1.657 177.561 176.094 -0.318 0.000 1.116 179 V CA 1.247 63.477 62.300 -0.117 0.000 1.127 179 V CB -0.358 31.390 31.823 -0.124 0.000 0.742 179 V HN 0.348 nan 8.190 nan 0.000 0.474 180 N N 0.079 118.719 118.700 -0.100 0.000 2.482 180 N HA 0.243 4.984 4.740 0.001 0.000 0.179 180 N C 0.186 175.834 175.510 0.230 0.000 1.039 180 N CA 0.687 53.710 53.050 -0.044 0.000 0.884 180 N CB 0.824 39.392 38.487 0.135 0.000 1.113 180 N HN 0.435 nan 8.380 nan 0.000 0.440 181 V N 0.736 120.858 119.914 0.346 0.000 2.735 181 V HA 0.424 4.544 4.120 0.001 0.000 0.310 181 V C -0.379 175.980 176.094 0.442 0.000 1.061 181 V CA -0.925 61.627 62.300 0.421 0.000 0.913 181 V CB 2.474 34.527 31.823 0.384 0.000 1.005 181 V HN -0.066 nan 8.190 nan 0.000 0.428 182 K N 3.225 123.853 120.400 0.380 0.000 2.203 182 K HA 0.789 5.109 4.320 0.001 0.000 0.251 182 K C -0.574 176.208 176.600 0.303 0.000 0.944 182 K CA -0.819 55.639 56.287 0.286 0.000 0.829 182 K CB 2.132 34.717 32.500 0.141 0.000 1.125 182 K HN 0.843 nan 8.250 nan 0.000 0.430 183 R N 0.873 121.512 120.500 0.233 0.000 2.771 183 R HA 0.565 4.906 4.340 0.001 0.000 0.274 183 R C -1.436 174.900 176.300 0.060 0.000 0.987 183 R CA -1.191 54.970 56.100 0.101 0.000 0.908 183 R CB 1.869 32.306 30.300 0.227 0.000 1.213 183 R HN 0.395 nan 8.270 nan 0.000 0.468 184 K N 1.945 122.332 120.400 -0.021 0.000 2.525 184 K HA 0.382 4.702 4.320 0.001 0.000 0.254 184 K C -1.967 174.569 176.600 -0.108 0.000 0.934 184 K CA -0.929 55.328 56.287 -0.051 0.000 0.802 184 K CB 2.056 34.529 32.500 -0.046 0.000 1.295 184 K HN 0.561 nan 8.250 nan 0.000 0.433 185 L N 4.938 126.060 121.223 -0.169 0.000 2.294 185 L HA 0.493 4.833 4.340 0.001 0.000 0.283 185 L C -1.878 174.903 176.870 -0.148 0.000 1.015 185 L CA -0.089 54.684 54.840 -0.112 0.000 0.831 185 L CB 0.524 42.527 42.059 -0.094 0.000 1.217 185 L HN 0.598 nan 8.230 nan 0.000 0.420 186 Y N 2.866 123.189 120.300 0.037 0.000 2.419 186 Y HA 0.541 5.091 4.550 0.001 0.000 0.328 186 Y C -0.193 175.732 175.900 0.042 0.000 1.162 186 Y CA -0.460 57.707 58.100 0.111 0.000 1.174 186 Y CB 1.306 39.879 38.460 0.188 0.000 1.228 186 Y HN 0.564 nan 8.280 nan 0.000 0.473 187 H N -0.533 118.731 119.070 0.323 0.000 2.458 187 H HA 0.428 4.985 4.556 0.001 0.000 0.330 187 H C -0.137 175.268 175.328 0.127 0.000 1.111 187 H CA -0.386 55.804 56.048 0.237 0.000 1.245 187 H CB 1.698 31.579 29.762 0.199 0.000 1.456 187 H HN 0.640 nan 8.280 nan 0.000 0.488 188 S N 0.292 116.057 115.700 0.108 0.000 2.648 188 S HA 0.029 4.499 4.470 0.001 0.000 0.270 188 S C 0.052 174.645 174.600 -0.011 0.000 1.080 188 S CA -0.289 57.947 58.200 0.060 0.000 1.159 188 S CB 0.504 63.731 63.200 0.045 0.000 1.091 188 S HN 0.679 nan 8.310 nan 0.000 0.605 189 T N 2.538 117.036 114.554 -0.094 0.000 2.819 189 T HA 0.317 4.667 4.350 0.001 0.000 0.282 189 T C 1.468 176.121 174.700 -0.079 0.000 1.013 189 T CA 1.275 63.298 62.100 -0.129 0.000 1.159 189 T CB 0.000 68.719 68.868 -0.248 0.000 1.007 189 T HN 0.655 nan 8.240 nan 0.000 0.514 190 G N 2.317 111.079 108.800 -0.064 0.000 2.363 190 G HA2 -0.287 3.673 3.960 0.001 0.000 0.238 190 G HA3 -0.287 3.673 3.960 0.001 0.000 0.238 190 G C 0.829 175.727 174.900 -0.004 0.000 1.062 190 G CA 0.378 45.455 45.100 -0.038 0.000 0.629 190 G HN 0.636 nan 8.290 nan 0.000 0.514 191 L N -0.401 120.832 121.223 0.017 0.000 2.253 191 L HA 0.444 4.784 4.340 0.001 0.000 0.205 191 L C 1.087 177.978 176.870 0.035 0.000 1.078 191 L CA 1.146 56.014 54.840 0.046 0.000 0.805 191 L CB 0.114 42.232 42.059 0.098 0.000 0.963 191 L HN 0.330 nan 8.230 nan 0.000 0.459 192 D N -2.284 118.131 120.400 0.026 0.000 2.677 192 D HA 0.130 4.770 4.640 0.001 0.000 0.298 192 D C -1.003 175.302 176.300 0.007 0.000 1.250 192 D CA -0.612 53.400 54.000 0.019 0.000 0.888 192 D CB 1.363 42.182 40.800 0.032 0.000 1.397 192 D HN -0.151 nan 8.370 nan 0.000 0.461 193 D N 0.783 121.187 120.400 0.007 0.000 2.941 193 D HA 0.152 4.792 4.640 0.001 0.000 0.236 193 D C -0.442 175.866 176.300 0.015 0.000 1.147 193 D CA 0.747 54.753 54.000 0.009 0.000 0.975 193 D CB -0.135 40.670 40.800 0.008 0.000 1.162 193 D HN 0.135 nan 8.370 nan 0.000 0.444 194 T N -1.069 113.488 114.554 0.006 0.000 2.893 194 T HA 0.039 4.389 4.350 0.001 0.000 0.337 194 T C -0.070 174.591 174.700 -0.064 0.000 1.587 194 T CA -0.646 61.458 62.100 0.007 0.000 1.066 194 T CB 1.719 70.600 68.868 0.022 0.000 1.414 194 T HN -0.251 nan 8.240 nan 0.000 0.488 195 D N 1.109 121.431 120.400 -0.129 0.000 2.162 195 D HA 0.249 4.889 4.640 0.001 0.000 0.203 195 D C 0.124 175.839 176.300 -0.976 0.000 0.967 195 D CA 1.367 55.059 54.000 -0.512 0.000 0.840 195 D CB 0.169 40.697 40.800 -0.454 0.000 0.972 195 D HN 0.454 nan 8.370 nan 0.000 0.482 196 F N -0.720 119.308 119.950 0.130 0.000 2.626 196 F HA 0.475 5.002 4.527 0.000 0.000 0.311 196 F C -0.429 175.389 175.800 0.029 0.000 1.088 196 F CA -1.052 56.980 58.000 0.054 0.000 0.949 196 F CB 1.593 40.602 39.000 0.015 0.000 1.322 196 F HN -0.407 nan 8.300 nan 0.000 0.461 197 I N 1.460 122.157 120.570 0.211 0.000 2.406 197 I HA 0.488 4.659 4.170 0.001 0.000 0.290 197 I C -0.423 175.732 176.117 0.064 0.000 0.999 197 I CA -0.547 60.778 61.300 0.041 0.000 1.124 197 I CB 2.165 40.123 38.000 -0.070 0.000 1.289 197 I HN 0.700 nan 8.210 nan 0.000 0.441 198 T N 2.451 116.981 114.554 -0.041 0.000 2.888 198 T HA 0.575 4.925 4.350 0.001 0.000 0.284 198 T C -1.048 173.486 174.700 -0.276 0.000 1.017 198 T CA -0.742 61.289 62.100 -0.116 0.000 1.022 198 T CB 1.781 70.641 68.868 -0.013 0.000 1.013 198 T HN 0.457 nan 8.240 nan 0.000 0.465 199 Y N 2.254 122.162 120.300 -0.654 0.000 2.354 199 Y HA 0.635 5.186 4.550 0.001 0.000 0.330 199 Y C -2.230 173.194 175.900 -0.794 0.000 1.011 199 Y CA -1.676 56.148 58.100 -0.461 0.000 1.099 199 Y CB 1.208 39.683 38.460 0.025 0.000 1.179 199 Y HN 0.722 nan 8.280 nan 0.000 0.442 200 F N 3.422 123.054 119.950 -0.530 0.000 2.563 200 F HA 0.554 5.082 4.527 0.001 0.000 0.316 200 F C -0.482 174.986 175.800 -0.554 0.000 1.076 200 F CA -0.956 56.821 58.000 -0.371 0.000 0.921 200 F CB 2.183 41.034 39.000 -0.248 0.000 1.209 200 F HN 0.382 nan 8.300 nan 0.000 0.462 201 E N 0.882 121.029 120.200 -0.088 0.000 2.210 201 E HA 0.593 4.943 4.350 0.001 0.000 0.266 201 E C -0.960 175.672 176.600 0.054 0.000 0.883 201 E CA -0.705 55.646 56.400 -0.082 0.000 0.761 201 E CB 2.636 32.317 29.700 -0.032 0.000 1.156 201 E HN 0.589 nan 8.360 nan 0.000 0.412 202 T N 0.856 115.440 114.554 0.051 0.000 2.821 202 T HA 0.156 4.507 4.350 0.001 0.000 0.306 202 T C -0.723 174.107 174.700 0.217 0.000 1.313 202 T CA -0.428 61.777 62.100 0.175 0.000 1.012 202 T CB 1.723 70.673 68.868 0.137 0.000 1.298 202 T HN 0.435 nan 8.240 nan 0.000 0.502 203 D N 0.317 120.868 120.400 0.252 0.000 2.423 203 D HA 0.191 4.832 4.640 0.001 0.000 0.212 203 D C -0.158 176.302 176.300 0.267 0.000 1.060 203 D CA 0.079 54.228 54.000 0.248 0.000 0.872 203 D CB 0.452 41.357 40.800 0.174 0.000 1.012 203 D HN 0.391 nan 8.370 nan 0.000 0.503 204 D N 0.553 121.068 120.400 0.191 0.000 2.485 204 D HA 0.132 4.772 4.640 0.001 0.000 0.229 204 D C 1.136 177.498 176.300 0.104 0.000 1.101 204 D CA -0.193 53.887 54.000 0.132 0.000 0.906 204 D CB 0.540 41.407 40.800 0.111 0.000 1.019 204 D HN 0.142 nan 8.370 nan 0.000 0.516 205 L N 1.623 122.859 121.223 0.023 0.000 2.156 205 L HA -0.095 4.245 4.340 0.001 0.000 0.208 205 L C 2.189 179.070 176.870 0.019 0.000 1.095 205 L CA 0.825 55.646 54.840 -0.031 0.000 0.770 205 L CB -0.285 41.635 42.059 -0.231 0.000 0.914 205 L HN 0.313 nan 8.230 nan 0.000 0.439 206 T N 0.286 114.843 114.554 0.005 0.000 2.635 206 T HA -0.271 4.079 4.350 0.001 0.000 0.267 206 T C 2.071 176.791 174.700 0.032 0.000 1.040 206 T CA 1.546 63.651 62.100 0.008 0.000 1.156 206 T CB -0.376 68.498 68.868 0.010 0.000 0.863 206 T HN 0.462 nan 8.240 nan 0.000 0.430 207 A N 1.106 123.973 122.820 0.079 0.000 1.892 207 A HA -0.132 4.188 4.320 0.001 0.000 0.218 207 A C 2.053 179.661 177.584 0.039 0.000 1.188 207 A CA 1.811 53.935 52.037 0.145 0.000 0.631 207 A CB -1.142 17.984 19.000 0.209 0.000 0.822 207 A HN 0.473 nan 8.150 nan 0.000 0.447 208 F N 1.324 121.206 119.950 -0.112 0.000 2.171 208 F HA -0.187 4.340 4.527 0.000 0.000 0.300 208 F C 2.165 177.785 175.800 -0.300 0.000 1.090 208 F CA 1.804 59.655 58.000 -0.248 0.000 1.293 208 F CB -0.345 38.517 39.000 -0.228 0.000 1.013 208 F HN 0.459 nan 8.300 nan 0.000 0.486 209 N N 0.138 118.754 118.700 -0.140 0.000 2.084 209 N HA -0.243 4.497 4.740 0.001 0.000 0.190 209 N C 1.523 176.883 175.510 -0.249 0.000 1.030 209 N CA 1.537 54.475 53.050 -0.187 0.000 0.849 209 N CB -0.348 38.090 38.487 -0.082 0.000 1.012 209 N HN 0.287 nan 8.380 nan 0.000 0.423 210 N N 1.206 119.798 118.700 -0.179 0.000 2.289 210 N HA -0.147 4.593 4.740 0.001 0.000 0.184 210 N C 1.805 177.131 175.510 -0.306 0.000 1.016 210 N CA 0.503 53.470 53.050 -0.138 0.000 0.872 210 N CB -0.301 38.201 38.487 0.026 0.000 0.973 210 N HN 0.370 nan 8.380 nan 0.000 0.433 211 L N 0.494 121.296 121.223 -0.702 0.000 2.044 211 L HA 0.021 4.362 4.340 0.001 0.000 0.205 211 L C 2.097 178.544 176.870 -0.706 0.000 1.075 211 L CA 1.376 55.577 54.840 -1.064 0.000 0.747 211 L CB -0.492 40.624 42.059 -1.572 0.000 0.903 211 L HN -0.058 nan 8.230 nan 0.000 0.435 212 M N -0.567 118.592 119.600 -0.735 0.000 2.108 212 M HA -0.198 4.282 4.480 0.001 0.000 0.261 212 M C 2.383 178.591 176.300 -0.153 0.000 1.066 212 M CA 1.821 56.840 55.300 -0.469 0.000 1.107 212 M CB -1.202 31.081 32.600 -0.527 0.000 1.356 212 M HN 0.342 nan 8.290 nan 0.000 0.406 213 L N -1.002 120.121 121.223 -0.167 0.000 2.046 213 L HA -0.197 4.143 4.340 0.001 0.000 0.208 213 L C 2.566 179.402 176.870 -0.057 0.000 1.077 213 L CA 0.925 55.727 54.840 -0.062 0.000 0.747 213 L CB -0.751 41.267 42.059 -0.069 0.000 0.896 213 L HN 0.234 nan 8.230 nan 0.000 0.432 214 S N -0.162 115.474 115.700 -0.107 0.000 2.380 214 S HA -0.198 4.272 4.470 0.001 0.000 0.229 214 S C 1.809 176.363 174.600 -0.075 0.000 1.043 214 S CA 1.474 59.624 58.200 -0.082 0.000 1.038 214 S CB -0.216 62.921 63.200 -0.105 0.000 0.872 214 S HN 0.175 nan 8.310 nan 0.000 0.456 215 L N 0.731 121.905 121.223 -0.082 0.000 2.209 215 L HA 0.268 4.609 4.340 0.001 0.000 0.207 215 L C 2.437 179.328 176.870 0.036 0.000 1.094 215 L CA 1.114 55.939 54.840 -0.024 0.000 0.790 215 L CB -1.426 40.632 42.059 -0.003 0.000 0.932 215 L HN 0.270 nan 8.230 nan 0.000 0.447 216 A N -1.278 121.595 122.820 0.088 0.000 2.019 216 A HA -0.219 4.101 4.320 0.001 0.000 0.219 216 A C 2.121 179.646 177.584 -0.099 0.000 1.164 216 A CA 1.324 53.340 52.037 -0.036 0.000 0.644 216 A CB -0.356 18.710 19.000 0.111 0.000 0.805 216 A HN 0.512 nan 8.150 nan 0.000 0.449 217 Q N -0.519 119.248 119.800 -0.055 0.000 2.403 217 Q HA 0.159 4.499 4.340 0.001 0.000 0.203 217 Q C 0.373 176.338 176.000 -0.058 0.000 0.932 217 Q CA 0.290 56.060 55.803 -0.056 0.000 0.945 217 Q CB 0.265 28.981 28.738 -0.037 0.000 1.045 217 Q HN 0.665 nan 8.270 nan 0.000 0.511 218 V N -2.804 117.072 119.914 -0.063 0.000 2.966 218 V HA 0.264 4.384 4.120 0.001 0.000 0.317 218 V C 1.060 177.117 176.094 -0.062 0.000 1.070 218 V CA -0.851 61.421 62.300 -0.047 0.000 1.008 218 V CB 1.779 33.589 31.823 -0.022 0.000 1.070 218 V HN -0.012 nan 8.190 nan 0.000 0.457 219 K N 0.681 121.070 120.400 -0.018 0.000 2.059 219 K HA -0.268 4.053 4.320 0.001 0.000 0.212 219 K C 1.967 178.606 176.600 0.065 0.000 1.050 219 K CA 2.444 58.742 56.287 0.019 0.000 0.927 219 K CB -0.249 32.309 32.500 0.097 0.000 0.714 219 K HN 0.989 nan 8.250 nan 0.000 0.447 220 E N 0.538 120.776 120.200 0.063 0.000 2.273 220 E HA -0.276 4.074 4.350 0.001 0.000 0.198 220 E C 1.618 178.031 176.600 -0.312 0.000 1.002 220 E CA 1.264 57.652 56.400 -0.021 0.000 0.828 220 E CB -0.270 29.316 29.700 -0.191 0.000 0.747 220 E HN 0.441 nan 8.360 nan 0.000 0.491 221 N N 0.418 118.906 118.700 -0.352 0.000 2.459 221 N HA -0.104 4.636 4.740 0.001 0.000 0.181 221 N C 1.341 176.537 175.510 -0.523 0.000 1.046 221 N CA 0.425 53.137 53.050 -0.564 0.000 0.904 221 N CB 0.083 38.301 38.487 -0.449 0.000 0.964 221 N HN 0.147 nan 8.380 nan 0.000 0.444 222 K N -0.450 119.678 120.400 -0.454 0.000 2.362 222 K HA -0.079 4.241 4.320 0.001 0.000 0.200 222 K C 0.562 176.760 176.600 -0.671 0.000 1.046 222 K CA 0.893 56.839 56.287 -0.568 0.000 0.952 222 K CB 0.035 32.113 32.500 -0.702 0.000 0.753 222 K HN 0.236 nan 8.250 nan 0.000 0.466 223 F N -0.633 119.104 119.950 -0.356 0.000 2.721 223 F HA 0.102 4.630 4.527 0.001 0.000 0.301 223 F C 0.578 176.227 175.800 -0.251 0.000 1.096 223 F CA -0.435 57.416 58.000 -0.248 0.000 1.308 223 F CB 0.112 38.984 39.000 -0.212 0.000 1.086 223 F HN -0.071 nan 8.300 nan 0.000 0.587 224 H N 1.217 120.225 119.070 -0.103 0.000 2.929 224 H HA 0.160 4.716 4.556 0.001 0.000 0.317 224 H C 1.233 176.544 175.328 -0.029 0.000 1.031 224 H CA 0.201 56.184 56.048 -0.108 0.000 1.466 224 H CB 1.572 31.143 29.762 -0.319 0.000 1.482 224 H HN 0.116 nan 8.280 nan 0.000 0.561 225 V N 1.308 121.331 119.914 0.183 0.000 3.645 225 V HA 0.320 4.440 4.120 0.001 0.000 0.275 225 V C 0.825 177.004 176.094 0.142 0.000 1.356 225 V CA 0.090 62.471 62.300 0.135 0.000 1.051 225 V CB 0.285 32.182 31.823 0.123 0.000 0.828 225 V HN 0.459 nan 8.190 nan 0.000 0.441 226 R N -0.577 120.030 120.500 0.178 0.000 2.538 226 R HA 0.427 4.768 4.340 0.001 0.000 0.292 226 R C -2.003 174.436 176.300 0.232 0.000 1.008 226 R CA -0.555 55.645 56.100 0.166 0.000 0.896 226 R CB 1.934 32.311 30.300 0.128 0.000 1.187 226 R HN 0.348 nan 8.270 nan 0.000 0.440 227 W N 5.135 126.398 121.300 -0.061 0.000 0.923 227 W HA 0.407 5.067 4.660 0.000 0.000 0.297 227 W C -0.446 176.013 176.519 -0.100 0.000 0.847 227 W CA 0.400 57.649 57.345 -0.160 0.000 1.867 227 W CB 0.728 30.038 29.460 -0.251 0.000 1.493 227 W HN 0.927 nan 8.180 nan 0.000 0.494 228 G N -0.241 108.553 108.800 -0.010 0.000 2.384 228 G HA2 0.241 4.201 3.960 0.001 0.000 0.150 228 G HA3 0.241 4.201 3.960 0.001 0.000 0.150 228 G C 0.069 174.948 174.900 -0.035 0.000 1.269 228 G CA -0.030 45.021 45.100 -0.081 0.000 1.094 228 G HN 0.545 nan 8.290 nan 0.000 0.467 229 S N 1.017 116.697 115.700 -0.033 0.000 3.436 229 S HA -0.085 4.386 4.470 0.001 0.000 0.393 229 S C -2.197 172.387 174.600 -0.027 0.000 0.914 229 S CA 1.126 59.316 58.200 -0.017 0.000 1.317 229 S CB -1.474 61.734 63.200 0.013 0.000 0.920 229 S HN 0.895 nan 8.310 nan 0.000 0.564 230 P HA 0.454 nan 4.420 nan 0.000 0.296 230 P C -0.435 176.796 177.300 -0.115 0.000 1.301 230 P CA -0.511 62.544 63.100 -0.075 0.000 0.862 230 P CB 0.980 32.632 31.700 -0.081 0.000 1.046 231 T N 1.969 116.453 114.554 -0.117 0.000 2.779 231 T HA 0.288 4.638 4.350 0.001 0.000 0.296 231 T C 0.162 174.773 174.700 -0.147 0.000 0.938 231 T CA 0.334 62.346 62.100 -0.148 0.000 1.119 231 T CB -0.436 68.343 68.868 -0.149 0.000 0.891 231 T HN 0.288 nan 8.240 nan 0.000 0.526 232 T N 4.848 119.288 114.554 -0.189 0.000 2.791 232 T HA 0.518 4.868 4.350 0.001 0.000 0.288 232 T C -0.670 173.930 174.700 -0.167 0.000 0.999 232 T CA -0.685 61.294 62.100 -0.202 0.000 0.952 232 T CB 0.596 69.248 68.868 -0.360 0.000 0.938 232 T HN 0.435 nan 8.240 nan 0.000 0.444 233 L N 3.061 124.231 121.223 -0.088 0.000 2.404 233 L HA 0.912 5.253 4.340 0.001 0.000 0.272 233 L C -0.173 176.727 176.870 0.050 0.000 0.980 233 L CA 0.044 54.849 54.840 -0.058 0.000 0.836 233 L CB 1.152 43.136 42.059 -0.124 0.000 1.238 233 L HN 0.685 nan 8.230 nan 0.000 0.408 234 G N 1.873 110.758 108.800 0.142 0.000 3.183 234 G HA2 0.617 4.577 3.960 0.001 0.000 0.247 234 G HA3 0.617 4.577 3.960 0.001 0.000 0.247 234 G C -1.249 173.787 174.900 0.225 0.000 1.211 234 G CA -0.391 44.838 45.100 0.215 0.000 0.835 234 G HN 0.561 nan 8.290 nan 0.000 0.604 235 T N 0.110 114.786 114.554 0.205 0.000 2.893 235 T HA 0.565 4.916 4.350 0.001 0.000 0.293 235 T C -0.685 174.024 174.700 0.015 0.000 1.027 235 T CA -0.270 61.882 62.100 0.087 0.000 0.988 235 T CB 1.092 70.047 68.868 0.145 0.000 1.043 235 T HN 0.334 nan 8.240 nan 0.000 0.461 236 I N 5.308 125.749 120.570 -0.214 0.000 2.342 236 I HA 0.431 4.601 4.170 0.001 0.000 0.291 236 I C 0.366 176.158 176.117 -0.542 0.000 1.010 236 I CA -0.456 60.743 61.300 -0.168 0.000 1.308 236 I CB 0.498 38.456 38.000 -0.069 0.000 1.400 236 I HN 0.541 nan 8.210 nan 0.000 0.488 237 H N 2.712 121.733 119.070 -0.081 0.000 2.966 237 H HA 0.307 4.864 4.556 0.001 0.000 0.330 237 H C -0.572 174.666 175.328 -0.150 0.000 1.292 237 H CA -0.896 55.088 56.048 -0.106 0.000 1.127 237 H CB 1.885 31.586 29.762 -0.102 0.000 1.863 237 H HN 0.536 nan 8.280 nan 0.000 0.543 238 S N 1.738 117.451 115.700 0.021 0.000 2.564 238 S HA 0.051 4.521 4.470 0.001 0.000 0.278 238 S C -1.637 172.907 174.600 -0.093 0.000 1.333 238 S CA -0.935 57.234 58.200 -0.052 0.000 1.048 238 S CB 1.367 64.548 63.200 -0.031 0.000 0.900 238 S HN 0.386 nan 8.310 nan 0.000 0.505 239 P HA -0.299 nan 4.420 nan 0.000 0.218 239 P C 1.338 178.562 177.300 -0.126 0.000 1.165 239 P CA 2.247 65.252 63.100 -0.157 0.000 0.922 239 P CB -0.180 31.469 31.700 -0.085 0.000 0.794 240 E N -0.225 119.931 120.200 -0.073 0.000 2.118 240 E HA -0.219 4.131 4.350 0.001 0.000 0.195 240 E C 1.632 178.180 176.600 -0.087 0.000 0.992 240 E CA 1.411 57.774 56.400 -0.062 0.000 0.804 240 E CB -1.050 28.631 29.700 -0.031 0.000 0.741 240 E HN 0.190 nan 8.360 nan 0.000 0.458 241 D N 0.622 120.970 120.400 -0.088 0.000 2.219 241 D HA -0.082 4.558 4.640 0.001 0.000 0.205 241 D C 2.055 178.230 176.300 -0.210 0.000 0.970 241 D CA 0.723 54.651 54.000 -0.120 0.000 0.851 241 D CB 0.019 40.772 40.800 -0.079 0.000 0.943 241 D HN 0.111 nan 8.370 nan 0.000 0.488 242 V N 1.223 121.010 119.914 -0.213 0.000 2.323 242 V HA -0.177 3.944 4.120 0.001 0.000 0.244 242 V C 2.352 178.291 176.094 -0.259 0.000 1.041 242 V CA 0.914 63.058 62.300 -0.260 0.000 1.025 242 V CB -0.189 31.473 31.823 -0.268 0.000 0.656 242 V HN 0.190 nan 8.190 nan 0.000 0.451 243 I N -0.159 120.257 120.570 -0.256 0.000 2.315 243 I HA -0.185 3.986 4.170 0.001 0.000 0.248 243 I C 2.414 178.472 176.117 -0.097 0.000 1.117 243 I CA 1.501 62.669 61.300 -0.220 0.000 1.404 243 I CB -1.246 36.648 38.000 -0.177 0.000 1.071 243 I HN 0.349 nan 8.210 nan 0.000 0.419 244 K N 1.187 121.536 120.400 -0.085 0.000 2.044 244 K HA -0.175 4.146 4.320 0.001 0.000 0.210 244 K C 2.175 178.752 176.600 -0.038 0.000 1.049 244 K CA 1.865 58.125 56.287 -0.045 0.000 0.927 244 K CB -0.210 32.256 32.500 -0.056 0.000 0.713 244 K HN 0.312 nan 8.250 nan 0.000 0.443 245 A N 0.996 123.762 122.820 -0.090 0.000 2.070 245 A HA -0.113 4.207 4.320 0.001 0.000 0.220 245 A C 1.980 179.561 177.584 -0.005 0.000 1.159 245 A CA 1.159 53.151 52.037 -0.075 0.000 0.656 245 A CB -0.427 18.477 19.000 -0.161 0.000 0.800 245 A HN 0.201 nan 8.150 nan 0.000 0.453 246 L N -1.371 119.856 121.223 0.006 0.000 2.240 246 L HA -0.063 4.277 4.340 0.001 0.000 0.211 246 L C 3.003 180.068 176.870 0.324 0.000 1.106 246 L CA 0.575 55.470 54.840 0.092 0.000 0.793 246 L CB -0.565 41.450 42.059 -0.074 0.000 0.927 246 L HN 0.445 nan 8.230 nan 0.000 0.446 247 A N 0.854 123.841 122.820 0.277 0.000 1.842 247 A HA -0.212 4.109 4.320 0.001 0.000 0.217 247 A C 1.018 178.695 177.584 0.155 0.000 1.206 247 A CA 1.918 54.129 52.037 0.290 0.000 0.630 247 A CB -0.828 18.249 19.000 0.128 0.000 0.839 247 A HN 0.523 nan 8.150 nan 0.000 0.447 248 D N 0.000 120.451 120.400 0.084 0.000 6.856 248 D HA 0.000 4.640 4.640 0.001 0.000 0.175 248 D CA 0.000 54.025 54.000 0.041 0.000 0.868 248 D CB 0.000 40.810 40.800 0.017 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683