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 2eo8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MELEAVKVPI DATA SEQUENCE EVALEELL 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 1.528 121.967 120.400 0.064 0.000 2.292 2 K HA 0.845 5.163 4.320 -0.003 0.000 0.257 2 K C -1.028 175.634 176.600 0.104 0.000 0.940 2 K CA -0.817 55.556 56.287 0.142 0.000 0.811 2 K CB 2.963 35.537 32.500 0.122 0.000 1.120 2 K HN 0.422 nan 8.250 nan 0.000 0.428 3 V N 3.885 123.892 119.914 0.154 0.000 2.495 3 V HA 0.331 4.449 4.120 -0.003 0.000 0.298 3 V C -0.493 175.679 176.094 0.130 0.000 1.031 3 V CA -0.971 61.376 62.300 0.078 0.000 0.871 3 V CB 1.671 33.506 31.823 0.020 0.000 0.988 3 V HN 0.646 nan 8.190 nan 0.000 0.432 4 L N 5.713 126.950 121.223 0.023 0.000 2.295 4 L HA 0.671 5.009 4.340 -0.003 0.000 0.285 4 L C -0.949 175.857 176.870 -0.107 0.000 1.035 4 L CA -0.306 54.532 54.840 -0.003 0.000 0.806 4 L CB 1.817 43.840 42.059 -0.059 0.000 1.214 4 L HN 0.452 nan 8.230 nan 0.000 0.426 5 V N 3.442 123.309 119.914 -0.078 0.000 2.495 5 V HA 0.470 4.588 4.120 -0.003 0.000 0.298 5 V C 0.289 176.310 176.094 -0.122 0.000 1.031 5 V CA -0.501 61.713 62.300 -0.144 0.000 0.871 5 V CB 2.128 33.888 31.823 -0.106 0.000 0.988 5 V HN 0.900 nan 8.190 nan 0.000 0.432 6 T N 1.578 116.032 114.554 -0.166 0.000 2.918 6 T HA 0.894 5.242 4.350 -0.003 0.000 0.286 6 T C -0.003 174.565 174.700 -0.220 0.000 1.026 6 T CA -0.305 61.708 62.100 -0.145 0.000 1.031 6 T CB 2.036 70.859 68.868 -0.076 0.000 1.046 6 T HN 0.966 nan 8.240 nan 0.000 0.479 7 G N 0.303 108.967 108.800 -0.226 0.000 2.818 7 G HA2 0.718 4.676 3.960 -0.003 0.000 0.286 7 G HA3 0.718 4.676 3.960 -0.003 0.000 0.286 7 G C -1.780 172.953 174.900 -0.278 0.000 1.364 7 G CA -1.076 43.920 45.100 -0.173 0.000 0.938 7 G HN 0.642 nan 8.290 nan 0.000 0.490 8 F N 0.022 120.020 119.950 0.080 0.000 2.538 8 F HA 0.406 4.932 4.527 -0.003 0.000 0.325 8 F C 0.848 176.718 175.800 0.117 0.000 1.066 8 F CA -0.822 57.226 58.000 0.080 0.000 0.946 8 F CB 2.124 41.164 39.000 0.067 0.000 1.199 8 F HN 0.674 nan 8.300 nan 0.000 0.473 9 E N 2.327 122.725 120.200 0.330 0.000 2.391 9 E HA 0.286 4.634 4.350 -0.003 0.000 0.255 9 E C -2.688 174.097 176.600 0.310 0.000 1.187 9 E CA -1.802 54.743 56.400 0.242 0.000 0.941 9 E CB 0.164 29.966 29.700 0.169 0.000 1.010 9 E HN 0.140 nan 8.360 nan 0.000 0.458 10 P HA 0.044 nan 4.420 nan 0.000 0.267 10 P C -1.048 176.427 177.300 0.291 0.000 1.200 10 P CA 0.403 63.632 63.100 0.216 0.000 0.772 10 P CB 0.067 31.833 31.700 0.109 0.000 0.855 11 F N -1.898 118.101 119.950 0.081 0.000 2.685 11 F HA 0.696 5.221 4.527 -0.004 0.000 0.315 11 F C 0.776 176.621 175.800 0.075 0.000 1.126 11 F CA -0.728 57.314 58.000 0.071 0.000 0.950 11 F CB 0.485 39.526 39.000 0.068 0.000 1.360 11 F HN 0.533 nan 8.300 nan 0.000 0.469 12 G N 0.165 109.032 108.800 0.112 0.000 2.225 12 G HA2 0.232 4.190 3.960 -0.003 0.000 0.267 12 G HA3 0.232 4.190 3.960 -0.003 0.000 0.267 12 G C 1.247 176.103 174.900 -0.074 0.000 1.024 12 G CA 1.062 46.151 45.100 -0.019 0.000 0.784 12 G HN 2.721 nan 8.290 nan 0.000 0.507 13 G N -1.746 107.033 108.800 -0.036 0.000 2.179 13 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.260 13 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.260 13 G C 0.211 175.080 174.900 -0.052 0.000 0.977 13 G CA 0.788 45.870 45.100 -0.031 0.000 0.641 13 G HN 0.938 nan 8.290 nan 0.000 0.533 14 E N 0.602 120.743 120.200 -0.098 0.000 2.373 14 E HA 0.276 4.624 4.350 -0.003 0.000 0.267 14 E C 1.373 177.952 176.600 -0.034 0.000 1.032 14 E CA -0.142 56.211 56.400 -0.080 0.000 0.889 14 E CB 0.684 30.309 29.700 -0.125 0.000 0.984 14 E HN 0.536 nan 8.360 nan 0.000 0.425 15 K N 1.671 122.059 120.400 -0.019 0.000 2.148 15 K HA 0.017 4.335 4.320 -0.003 0.000 0.204 15 K C 1.266 177.876 176.600 0.018 0.000 1.050 15 K CA 0.943 57.230 56.287 -0.001 0.000 0.942 15 K CB -0.199 32.296 32.500 -0.007 0.000 0.724 15 K HN 0.503 nan 8.250 nan 0.000 0.446 16 I N -2.675 117.911 120.570 0.026 0.000 3.042 16 I HA 0.427 4.595 4.170 -0.003 0.000 0.310 16 I C -1.314 174.858 176.117 0.092 0.000 1.117 16 I CA -1.220 60.112 61.300 0.054 0.000 1.003 16 I CB 2.080 40.104 38.000 0.040 0.000 1.228 16 I HN -0.256 nan 8.210 nan 0.000 0.443 17 N N 3.636 122.417 118.700 0.135 0.000 2.461 17 N HA 0.433 5.171 4.740 -0.003 0.000 0.284 17 N C -2.195 173.432 175.510 0.195 0.000 1.049 17 N CA -2.223 50.950 53.050 0.204 0.000 0.889 17 N CB 2.506 41.172 38.487 0.298 0.000 1.365 17 N HN 0.419 nan 8.380 nan 0.000 0.499 18 P HA -0.120 nan 4.420 nan 0.000 0.219 18 P C 1.125 178.588 177.300 0.271 0.000 1.146 18 P CA 1.353 64.604 63.100 0.251 0.000 0.808 18 P CB 0.039 31.914 31.700 0.291 0.000 0.779 19 T N -2.667 112.025 114.554 0.231 0.000 2.995 19 T HA -0.125 4.223 4.350 -0.003 0.000 0.269 19 T C 1.875 176.659 174.700 0.140 0.000 1.091 19 T CA 0.972 63.178 62.100 0.177 0.000 1.128 19 T CB -0.662 68.316 68.868 0.185 0.000 0.891 19 T HN 0.228 nan 8.240 nan 0.000 0.492 20 E N 1.107 121.401 120.200 0.155 0.000 2.072 20 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 20 E C 2.547 179.201 176.600 0.089 0.000 0.985 20 E CA 0.605 57.070 56.400 0.108 0.000 0.801 20 E CB -0.181 29.588 29.700 0.114 0.000 0.750 20 E HN 0.512 nan 8.360 nan 0.000 0.452 21 R N 0.421 120.983 120.500 0.103 0.000 2.081 21 R HA -0.101 4.237 4.340 -0.003 0.000 0.235 21 R C 2.429 178.848 176.300 0.199 0.000 1.131 21 R CA 1.422 57.571 56.100 0.082 0.000 0.960 21 R CB -0.237 30.018 30.300 -0.076 0.000 0.856 21 R HN 0.292 nan 8.270 nan 0.000 0.436 22 I N 0.654 121.390 120.570 0.276 0.000 2.163 22 I HA -0.275 3.893 4.170 -0.003 0.000 0.243 22 I C 2.576 178.739 176.117 0.076 0.000 1.085 22 I CA 1.385 62.796 61.300 0.185 0.000 1.347 22 I CB -0.470 37.582 38.000 0.086 0.000 1.044 22 I HN 0.275 nan 8.210 nan 0.000 0.408 23 A N 0.912 123.759 122.820 0.046 0.000 1.902 23 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 23 A C 2.309 179.903 177.584 0.017 0.000 1.181 23 A CA 1.757 53.797 52.037 0.007 0.000 0.623 23 A CB -0.451 18.542 19.000 -0.013 0.000 0.818 23 A HN 0.337 nan 8.150 nan 0.000 0.443 24 K N -0.576 119.844 120.400 0.035 0.000 2.097 24 K HA -0.108 4.210 4.320 -0.003 0.000 0.205 24 K C 1.310 177.926 176.600 0.027 0.000 1.050 24 K CA 1.381 57.684 56.287 0.026 0.000 0.938 24 K CB -0.149 32.367 32.500 0.026 0.000 0.718 24 K HN 0.339 nan 8.250 nan 0.000 0.442 25 D N 0.534 120.967 120.400 0.056 0.000 2.224 25 D HA -0.041 4.597 4.640 -0.003 0.000 0.205 25 D C 1.540 177.852 176.300 0.021 0.000 0.965 25 D CA 0.819 54.855 54.000 0.060 0.000 0.852 25 D CB 0.182 41.066 40.800 0.139 0.000 0.947 25 D HN 0.116 nan 8.370 nan 0.000 0.494 26 L N 0.045 121.271 121.223 0.006 0.000 2.477 26 L HA 0.073 4.411 4.340 -0.003 0.000 0.220 26 L C 0.488 177.328 176.870 -0.051 0.000 1.106 26 L CA -0.145 54.679 54.840 -0.027 0.000 0.851 26 L CB 0.051 42.089 42.059 -0.035 0.000 0.994 26 L HN -0.139 nan 8.230 nan 0.000 0.462 27 D N 0.464 120.840 120.400 -0.040 0.000 2.450 27 D HA 0.252 4.890 4.640 -0.003 0.000 0.247 27 D C 1.200 177.433 176.300 -0.111 0.000 1.162 27 D CA 1.354 55.314 54.000 -0.066 0.000 0.879 27 D CB 0.827 41.611 40.800 -0.025 0.000 1.163 27 D HN 0.281 nan 8.370 nan 0.000 0.472 28 G N 2.970 111.644 108.800 -0.209 0.000 2.176 28 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.253 28 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.253 28 G C 0.671 175.466 174.900 -0.175 0.000 0.979 28 G CA 0.306 45.275 45.100 -0.218 0.000 0.641 28 G HN 0.812 nan 8.290 nan 0.000 0.530 29 I N -1.752 118.731 120.570 -0.145 0.000 2.886 29 I HA 0.777 4.945 4.170 -0.003 0.000 0.299 29 I C 0.143 176.188 176.117 -0.120 0.000 1.044 29 I CA -0.729 60.507 61.300 -0.107 0.000 1.310 29 I CB 0.814 38.770 38.000 -0.073 0.000 1.441 29 I HN -0.024 nan 8.210 nan 0.000 0.578 30 K N 4.356 124.704 120.400 -0.087 0.000 2.316 30 K HA 0.632 4.950 4.320 -0.003 0.000 0.251 30 K C -1.269 175.298 176.600 -0.054 0.000 0.934 30 K CA -0.631 55.611 56.287 -0.076 0.000 0.802 30 K CB 2.470 34.929 32.500 -0.068 0.000 1.171 30 K HN 0.554 nan 8.250 nan 0.000 0.426 31 I N 2.742 123.284 120.570 -0.046 0.000 2.405 31 I HA 0.238 4.406 4.170 -0.003 0.000 0.280 31 I C 0.779 176.879 176.117 -0.029 0.000 1.027 31 I CA -0.214 61.065 61.300 -0.036 0.000 1.161 31 I CB 0.968 38.947 38.000 -0.035 0.000 1.300 31 I HN 0.980 nan 8.210 nan 0.000 0.463 32 G N 5.768 114.552 108.800 -0.026 0.000 2.574 32 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.286 32 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.286 32 G C 0.479 175.365 174.900 -0.023 0.000 1.212 32 G CA 0.341 45.429 45.100 -0.021 0.000 0.979 32 G HN 0.585 nan 8.290 nan 0.000 0.557 33 D N 1.925 122.314 120.400 -0.018 0.000 2.363 33 D HA 0.347 4.985 4.640 -0.003 0.000 0.220 33 D C 1.475 177.766 176.300 -0.015 0.000 0.994 33 D CA 1.068 55.058 54.000 -0.016 0.000 0.890 33 D CB -0.210 40.583 40.800 -0.011 0.000 0.906 33 D HN 0.820 nan 8.370 nan 0.000 0.530 34 A N 0.796 123.606 122.820 -0.016 0.000 2.363 34 A HA 0.195 4.513 4.320 -0.003 0.000 0.270 34 A C 0.432 177.999 177.584 -0.028 0.000 1.121 34 A CA -0.229 51.803 52.037 -0.009 0.000 0.800 34 A CB 0.894 19.890 19.000 -0.008 0.000 1.052 34 A HN -0.097 nan 8.150 nan 0.000 0.493 35 Q N 1.540 121.331 119.800 -0.015 0.000 2.271 35 Q HA 0.463 4.801 4.340 -0.003 0.000 0.258 35 Q C -1.055 174.881 176.000 -0.107 0.000 0.936 35 Q CA -0.309 55.431 55.803 -0.105 0.000 0.909 35 Q CB 1.748 30.408 28.738 -0.130 0.000 1.253 35 Q HN 0.528 nan 8.270 nan 0.000 0.440 36 V N 4.668 124.454 119.914 -0.214 0.000 2.439 36 V HA 0.416 4.534 4.120 -0.003 0.000 0.282 36 V C -0.515 175.377 176.094 -0.338 0.000 1.039 36 V CA -0.412 61.801 62.300 -0.144 0.000 0.913 36 V CB 0.719 32.484 31.823 -0.096 0.000 0.983 36 V HN 0.527 nan 8.190 nan 0.000 0.460 37 F N 2.264 122.184 119.950 -0.050 0.000 2.444 37 F HA 0.733 5.258 4.527 -0.003 0.000 0.342 37 F C 0.749 176.515 175.800 -0.056 0.000 1.121 37 F CA -0.575 57.397 58.000 -0.046 0.000 0.997 37 F CB 1.972 40.946 39.000 -0.043 0.000 1.130 37 F HN 0.555 nan 8.300 nan 0.000 0.454 38 G N 3.785 112.636 108.800 0.086 0.000 2.478 38 G HA2 0.701 4.659 3.960 -0.003 0.000 0.317 38 G HA3 0.701 4.659 3.960 -0.003 0.000 0.317 38 G C -0.889 174.031 174.900 0.034 0.000 1.259 38 G CA -0.721 44.397 45.100 0.030 0.000 0.933 38 G HN 0.343 nan 8.290 nan 0.000 0.478 39 R N 1.452 121.956 120.500 0.007 0.000 2.686 39 R HA 0.504 4.842 4.340 -0.003 0.000 0.283 39 R C -0.942 175.333 176.300 -0.042 0.000 0.978 39 R CA -0.858 55.240 56.100 -0.004 0.000 0.897 39 R CB 2.127 32.426 30.300 -0.001 0.000 1.192 39 R HN 0.336 nan 8.270 nan 0.000 0.457 40 V N 4.267 124.163 119.914 -0.029 0.000 2.439 40 V HA 0.443 4.561 4.120 -0.003 0.000 0.282 40 V C 0.469 176.532 176.094 -0.052 0.000 1.039 40 V CA -0.687 61.588 62.300 -0.041 0.000 0.913 40 V CB 1.475 33.304 31.823 0.010 0.000 0.983 40 V HN 0.457 nan 8.190 nan 0.000 0.460 41 L N 6.880 128.031 121.223 -0.119 0.000 2.334 41 L HA 0.550 4.888 4.340 -0.003 0.000 0.275 41 L C -2.244 174.681 176.870 0.092 0.000 1.036 41 L CA -1.901 52.889 54.840 -0.083 0.000 0.807 41 L CB 2.274 44.154 42.059 -0.298 0.000 1.231 41 L HN 0.422 nan 8.230 nan 0.000 0.438 42 P HA 0.059 nan 4.420 nan 0.000 0.279 42 P C -0.371 177.013 177.300 0.139 0.000 1.239 42 P CA -0.291 62.880 63.100 0.118 0.000 0.789 42 P CB 1.212 32.947 31.700 0.058 0.000 0.933 43 V N 3.895 123.834 119.914 0.041 0.000 1.973 43 V HA 0.093 4.211 4.120 -0.003 0.000 0.255 43 V C 0.394 176.271 176.094 -0.361 0.000 1.605 43 V CA 0.220 62.361 62.300 -0.265 0.000 1.542 43 V CB -0.658 30.964 31.823 -0.335 0.000 1.504 43 V HN 0.275 nan 8.190 nan 0.000 0.505 44 V N 2.767 122.475 119.914 -0.344 0.000 2.655 44 V HA 0.418 4.536 4.120 -0.003 0.000 0.301 44 V C -0.344 175.560 176.094 -0.318 0.000 1.082 44 V CA -0.863 61.258 62.300 -0.297 0.000 0.899 44 V CB 1.920 33.692 31.823 -0.085 0.000 1.014 44 V HN 0.450 nan 8.190 nan 0.000 0.429 45 F N 3.295 123.077 119.950 -0.280 0.000 2.563 45 F HA 0.458 4.983 4.527 -0.003 0.000 0.363 45 F C 1.662 177.405 175.800 -0.094 0.000 1.123 45 F CA 2.078 59.839 58.000 -0.397 0.000 1.307 45 F CB 0.828 39.568 39.000 -0.434 0.000 1.115 45 F HN 0.852 nan 8.300 nan 0.000 0.592 46 G N 1.661 110.640 108.800 0.298 0.000 4.655 46 G HA2 -0.490 3.468 3.960 -0.003 0.000 0.220 46 G HA3 -0.490 3.468 3.960 -0.003 0.000 0.220 46 G C 1.265 176.282 174.900 0.195 0.000 1.403 46 G CA 0.623 45.870 45.100 0.245 0.000 0.931 46 G HN 0.639 nan 8.290 nan 0.000 0.654 47 K N 1.812 122.290 120.400 0.130 0.000 2.063 47 K HA 0.279 4.597 4.320 -0.003 0.000 0.208 47 K C 2.862 179.530 176.600 0.113 0.000 1.048 47 K CA 2.845 59.190 56.287 0.095 0.000 0.928 47 K CB -0.940 31.595 32.500 0.059 0.000 0.713 47 K HN 1.111 nan 8.250 nan 0.000 0.442 48 A N 0.855 123.768 122.820 0.155 0.000 1.933 48 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 48 A C 2.144 179.826 177.584 0.163 0.000 1.175 48 A CA 1.938 54.085 52.037 0.182 0.000 0.628 48 A CB -0.576 18.584 19.000 0.266 0.000 0.814 48 A HN 0.451 nan 8.150 nan 0.000 0.444 49 K N -0.153 120.380 120.400 0.221 0.000 2.057 49 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 49 K C 1.851 178.479 176.600 0.048 0.000 1.050 49 K CA 1.645 57.972 56.287 0.065 0.000 0.935 49 K CB -0.163 32.380 32.500 0.072 0.000 0.715 49 K HN 0.615 nan 8.250 nan 0.000 0.439 50 E N 0.105 120.350 120.200 0.075 0.000 2.051 50 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 50 E C 1.998 178.617 176.600 0.031 0.000 0.991 50 E CA 1.498 57.929 56.400 0.052 0.000 0.799 50 E CB 0.011 29.746 29.700 0.057 0.000 0.748 50 E HN 0.068 nan 8.360 nan 0.000 0.449 51 V N 1.890 121.823 119.914 0.032 0.000 2.343 51 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 51 V C 2.296 178.382 176.094 -0.013 0.000 1.051 51 V CA 1.370 63.677 62.300 0.012 0.000 1.036 51 V CB -0.507 31.325 31.823 0.016 0.000 0.654 51 V HN 0.352 nan 8.190 nan 0.000 0.451 52 L N 0.040 121.248 121.223 -0.026 0.000 1.989 52 L HA -0.226 4.112 4.340 -0.003 0.000 0.211 52 L C 2.581 179.397 176.870 -0.090 0.000 1.071 52 L CA 2.278 57.076 54.840 -0.070 0.000 0.749 52 L CB -0.472 41.523 42.059 -0.106 0.000 0.890 52 L HN 0.436 nan 8.230 nan 0.000 0.431 53 E N -0.501 119.663 120.200 -0.059 0.000 2.106 53 E HA -0.244 4.104 4.350 -0.003 0.000 0.192 53 E C 2.166 178.759 176.600 -0.011 0.000 0.984 53 E CA 0.937 57.311 56.400 -0.043 0.000 0.806 53 E CB 0.052 29.777 29.700 0.041 0.000 0.750 53 E HN 0.348 nan 8.360 nan 0.000 0.458 54 K N 0.366 120.765 120.400 -0.002 0.000 2.002 54 K HA -0.153 4.165 4.320 -0.003 0.000 0.209 54 K C 2.098 178.687 176.600 -0.018 0.000 1.048 54 K CA 1.775 58.064 56.287 0.003 0.000 0.930 54 K CB -0.112 32.391 32.500 0.006 0.000 0.714 54 K HN 0.081 nan 8.250 nan 0.000 0.438 55 T N 2.267 116.799 114.554 -0.038 0.000 2.684 55 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 55 T C 1.920 176.573 174.700 -0.078 0.000 1.036 55 T CA 1.449 63.514 62.100 -0.058 0.000 1.148 55 T CB -0.214 68.623 68.868 -0.053 0.000 0.863 55 T HN 0.164 nan 8.240 nan 0.000 0.436 56 L N 0.509 121.675 121.223 -0.096 0.000 2.046 56 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 56 L C 2.787 179.722 176.870 0.108 0.000 1.077 56 L CA 1.435 56.224 54.840 -0.085 0.000 0.747 56 L CB -0.534 41.256 42.059 -0.448 0.000 0.896 56 L HN 0.317 nan 8.230 nan 0.000 0.432 57 E N -0.357 119.904 120.200 0.102 0.000 2.106 57 E HA -0.249 4.099 4.350 -0.003 0.000 0.192 57 E C 2.063 178.668 176.600 0.009 0.000 0.984 57 E CA 0.993 57.484 56.400 0.152 0.000 0.806 57 E CB -0.011 29.766 29.700 0.128 0.000 0.750 57 E HN 0.446 nan 8.360 nan 0.000 0.458 58 E N 0.809 120.986 120.200 -0.037 0.000 2.031 58 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 58 E C 1.959 178.455 176.600 -0.175 0.000 0.994 58 E CA 1.103 57.449 56.400 -0.089 0.000 0.800 58 E CB 0.057 29.708 29.700 -0.082 0.000 0.752 58 E HN 0.231 nan 8.360 nan 0.000 0.447 59 I N 0.185 120.614 120.570 -0.235 0.000 2.867 59 I HA -0.066 4.102 4.170 -0.003 0.000 0.265 59 I C 0.255 176.170 176.117 -0.338 0.000 1.162 59 I CA 0.186 61.230 61.300 -0.427 0.000 1.471 59 I CB 0.199 37.836 38.000 -0.605 0.000 1.123 59 I HN -0.041 nan 8.210 nan 0.000 0.440 60 K N 1.130 121.388 120.400 -0.236 0.000 3.689 60 K HA -0.151 4.167 4.320 -0.003 0.000 0.276 60 K C -2.344 174.143 176.600 -0.188 0.000 0.932 60 K CA -0.016 56.061 56.287 -0.351 0.000 0.758 60 K CB -1.690 30.431 32.500 -0.632 0.000 1.500 60 K HN 0.289 nan 8.250 nan 0.000 0.448 61 P HA 0.072 nan 4.420 nan 0.000 0.274 61 P C 0.134 177.460 177.300 0.044 0.000 1.237 61 P CA -0.127 62.957 63.100 -0.027 0.000 0.793 61 P CB 0.690 32.372 31.700 -0.030 0.000 0.977 62 D N 0.481 120.893 120.400 0.021 0.000 2.271 62 D HA 0.108 4.746 4.640 -0.003 0.000 0.206 62 D C 0.599 176.911 176.300 0.019 0.000 0.967 62 D CA 1.189 55.207 54.000 0.030 0.000 0.867 62 D CB 0.440 41.247 40.800 0.013 0.000 0.960 62 D HN 0.356 nan 8.370 nan 0.000 0.509 63 I N 0.539 121.108 120.570 -0.002 0.000 2.499 63 I HA 0.377 4.545 4.170 -0.003 0.000 0.288 63 I C -0.879 175.193 176.117 -0.075 0.000 1.048 63 I CA -0.834 60.446 61.300 -0.033 0.000 1.062 63 I CB 2.429 40.407 38.000 -0.037 0.000 1.238 63 I HN -0.249 nan 8.210 nan 0.000 0.426 64 A N 7.576 130.319 122.820 -0.128 0.000 2.304 64 A HA 0.801 5.119 4.320 -0.003 0.000 0.314 64 A C -0.759 176.573 177.584 -0.420 0.000 1.187 64 A CA -0.455 51.410 52.037 -0.286 0.000 0.810 64 A CB 0.661 19.501 19.000 -0.266 0.000 1.183 64 A HN 0.514 nan 8.150 nan 0.000 0.487 65 I N 4.124 124.420 120.570 -0.455 0.000 2.330 65 I HA 0.282 4.450 4.170 -0.003 0.000 0.289 65 I C -0.407 175.342 176.117 -0.614 0.000 1.001 65 I CA -0.296 60.750 61.300 -0.424 0.000 1.193 65 I CB 0.604 38.449 38.000 -0.258 0.000 1.345 65 I HN 0.564 nan 8.210 nan 0.000 0.461 66 H N 5.479 124.339 119.070 -0.350 0.000 2.488 66 H HA 0.541 5.095 4.556 -0.003 0.000 0.322 66 H C -0.414 174.198 175.328 -1.193 0.000 1.078 66 H CA -0.539 55.154 56.048 -0.592 0.000 1.260 66 H CB 2.413 31.971 29.762 -0.339 0.000 1.425 66 H HN 0.232 nan 8.280 nan 0.000 0.471 67 V N 2.188 121.636 119.914 -0.776 0.000 2.581 67 V HA 0.699 4.817 4.120 -0.003 0.000 0.303 67 V C 0.656 176.577 176.094 -0.289 0.000 1.041 67 V CA -0.755 61.163 62.300 -0.637 0.000 0.907 67 V CB 1.990 33.656 31.823 -0.263 0.000 0.994 67 V HN 0.954 nan 8.190 nan 0.000 0.442 68 G N 2.202 111.020 108.800 0.030 0.000 2.660 68 G HA2 0.598 4.556 3.960 -0.003 0.000 0.294 68 G HA3 0.598 4.556 3.960 -0.003 0.000 0.294 68 G C -1.566 173.656 174.900 0.537 0.000 1.369 68 G CA -0.804 44.631 45.100 0.557 0.000 0.912 68 G HN 0.663 nan 8.290 nan 0.000 0.479 69 L N 1.148 122.687 121.223 0.526 0.000 2.360 69 L HA 0.564 4.902 4.340 -0.003 0.000 0.276 69 L C 0.373 177.463 176.870 0.366 0.000 1.121 69 L CA -0.505 54.575 54.840 0.400 0.000 0.845 69 L CB 1.184 43.482 42.059 0.398 0.000 1.143 69 L HN 0.604 nan 8.230 nan 0.000 0.452 70 A N 7.308 130.221 122.820 0.154 0.000 2.644 70 A HA 0.565 4.883 4.320 -0.003 0.000 0.343 70 A C -2.452 175.017 177.584 -0.193 0.000 1.324 70 A CA -1.475 50.514 52.037 -0.080 0.000 0.846 70 A CB 0.257 19.140 19.000 -0.195 0.000 1.128 70 A HN 0.481 nan 8.150 nan 0.000 0.484 71 P HA 0.287 nan 4.420 nan 0.000 0.264 71 P C 1.197 178.360 177.300 -0.227 0.000 1.193 71 P CA 1.883 64.594 63.100 -0.648 0.000 0.763 71 P CB 0.897 32.310 31.700 -0.477 0.000 0.810 72 G N 2.386 111.126 108.800 -0.100 0.000 2.217 72 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.246 72 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.246 72 G C 0.333 175.265 174.900 0.052 0.000 0.990 72 G CA -0.406 44.724 45.100 0.050 0.000 0.627 72 G HN 0.535 nan 8.290 nan 0.000 0.522 73 R N 0.727 121.246 120.500 0.032 0.000 2.441 73 R HA 0.531 4.869 4.340 -0.003 0.000 0.284 73 R C 1.696 178.074 176.300 0.130 0.000 1.070 73 R CA 0.515 56.677 56.100 0.105 0.000 1.047 73 R CB 0.961 31.330 30.300 0.116 0.000 1.016 73 R HN 0.381 nan 8.270 nan 0.000 0.477 74 S N 0.283 116.087 115.700 0.174 0.000 2.512 74 S HA 0.322 4.790 4.470 -0.003 0.000 0.216 74 S C 0.443 175.144 174.600 0.169 0.000 1.006 74 S CA -0.057 58.230 58.200 0.146 0.000 0.915 74 S CB 0.763 64.025 63.200 0.103 0.000 0.824 74 S HN 0.580 nan 8.310 nan 0.000 0.497 75 A N 1.086 124.058 122.820 0.254 0.000 2.530 75 A HA 0.720 5.038 4.320 -0.003 0.000 0.288 75 A C -0.596 177.067 177.584 0.131 0.000 1.172 75 A CA -0.899 51.273 52.037 0.224 0.000 0.733 75 A CB 0.524 19.729 19.000 0.341 0.000 1.320 75 A HN 0.210 nan 8.150 nan 0.000 0.419 76 I N 2.152 122.759 120.570 0.061 0.000 2.683 76 I HA 0.187 4.355 4.170 -0.003 0.000 0.286 76 I C 0.597 176.577 176.117 -0.229 0.000 1.175 76 I CA 0.775 62.061 61.300 -0.024 0.000 1.429 76 I CB 0.014 38.015 38.000 0.001 0.000 1.371 76 I HN 0.634 nan 8.210 nan 0.000 0.569 77 S N 6.788 122.333 115.700 -0.260 0.000 2.500 77 S HA 0.747 5.215 4.470 -0.003 0.000 0.301 77 S C -0.589 173.937 174.600 -0.123 0.000 1.092 77 S CA -0.865 57.057 58.200 -0.463 0.000 1.030 77 S CB 1.935 64.764 63.200 -0.619 0.000 1.031 77 S HN 0.366 nan 8.310 nan 0.000 0.483 78 I N 2.561 123.068 120.570 -0.105 0.000 2.330 78 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 78 I C 0.023 176.183 176.117 0.072 0.000 1.001 78 I CA -0.556 60.749 61.300 0.008 0.000 1.193 78 I CB 1.089 39.084 38.000 -0.010 0.000 1.345 78 I HN 0.558 nan 8.210 nan 0.000 0.461 79 E N 6.135 126.427 120.200 0.154 0.000 2.324 79 E HA 0.067 4.415 4.350 -0.003 0.000 0.271 79 E C 0.731 177.434 176.600 0.171 0.000 1.028 79 E CA -0.009 56.502 56.400 0.185 0.000 0.890 79 E CB 1.396 31.239 29.700 0.239 0.000 1.004 79 E HN 0.513 nan 8.360 nan 0.000 0.431 80 R N 2.992 123.598 120.500 0.177 0.000 2.140 80 R HA 0.155 4.493 4.340 -0.003 0.000 0.213 80 R C 0.521 177.000 176.300 0.299 0.000 1.059 80 R CA 0.434 56.661 56.100 0.211 0.000 1.000 80 R CB 0.419 30.839 30.300 0.201 0.000 0.910 80 R HN 0.553 nan 8.270 nan 0.000 0.455 81 I N 0.366 121.080 120.570 0.241 0.000 2.619 81 I HA 0.435 4.603 4.170 -0.003 0.000 0.292 81 I C -1.650 174.563 176.117 0.161 0.000 1.100 81 I CA -0.791 60.633 61.300 0.206 0.000 1.043 81 I CB 2.128 40.224 38.000 0.160 0.000 1.239 81 I HN 0.054 nan 8.210 nan 0.000 0.420 82 A N 6.888 129.813 122.820 0.175 0.000 2.330 82 A HA 0.797 5.115 4.320 -0.003 0.000 0.327 82 A C -1.311 176.444 177.584 0.287 0.000 1.155 82 A CA -0.500 51.677 52.037 0.233 0.000 0.803 82 A CB 1.398 20.567 19.000 0.280 0.000 1.208 82 A HN 0.467 nan 8.150 nan 0.000 0.477 83 V N 2.506 122.547 119.914 0.213 0.000 2.513 83 V HA 0.254 4.372 4.120 -0.003 0.000 0.299 83 V C 0.276 176.276 176.094 -0.157 0.000 1.035 83 V CA -0.839 61.503 62.300 0.070 0.000 0.889 83 V CB 1.782 33.609 31.823 0.007 0.000 0.988 83 V HN 0.901 nan 8.190 nan 0.000 0.440 84 N N 3.578 122.045 118.700 -0.389 0.000 3.103 84 N HA 0.436 5.174 4.740 -0.003 0.000 0.305 84 N C -0.412 174.859 175.510 -0.397 0.000 1.232 84 N CA 0.300 52.860 53.050 -0.816 0.000 1.190 84 N CB 0.006 38.094 38.487 -0.665 0.000 1.461 84 N HN 0.914 nan 8.380 nan 0.000 0.538 85 A N 1.568 124.220 122.820 -0.280 0.000 2.589 85 A HA 0.621 4.939 4.320 -0.003 0.000 0.296 85 A C -1.178 176.348 177.584 -0.097 0.000 1.062 85 A CA -0.669 51.272 52.037 -0.159 0.000 0.686 85 A CB 0.931 19.864 19.000 -0.111 0.000 1.282 85 A HN 0.286 nan 8.150 nan 0.000 0.404 86 I N 1.399 121.903 120.570 -0.110 0.000 2.436 86 I HA 0.506 4.674 4.170 -0.003 0.000 0.289 86 I C -1.146 174.901 176.117 -0.117 0.000 1.010 86 I CA -0.266 60.961 61.300 -0.122 0.000 1.098 86 I CB 2.237 40.045 38.000 -0.320 0.000 1.266 86 I HN 0.601 nan 8.210 nan 0.000 0.434 87 D N 5.539 125.909 120.400 -0.049 0.000 2.381 87 D HA 0.382 5.020 4.640 -0.003 0.000 0.245 87 D C -0.535 175.779 176.300 0.023 0.000 1.297 87 D CA -0.214 53.764 54.000 -0.038 0.000 0.931 87 D CB 1.393 42.173 40.800 -0.033 0.000 1.334 87 D HN 0.583 nan 8.370 nan 0.000 0.535 88 A N 3.223 126.076 122.820 0.055 0.000 2.444 88 A HA 0.278 4.596 4.320 -0.003 0.000 0.273 88 A C 1.583 179.186 177.584 0.030 0.000 1.136 88 A CA -0.291 51.852 52.037 0.176 0.000 0.799 88 A CB 0.184 19.405 19.000 0.367 0.000 1.081 88 A HN 0.646 nan 8.150 nan 0.000 0.509 89 R N 2.932 123.394 120.500 -0.064 0.000 2.148 89 R HA 0.043 4.381 4.340 -0.003 0.000 0.227 89 R C 0.554 176.779 176.300 -0.124 0.000 1.103 89 R CA 1.443 57.481 56.100 -0.103 0.000 0.983 89 R CB -0.737 29.481 30.300 -0.136 0.000 0.874 89 R HN 0.762 nan 8.270 nan 0.000 0.451 90 I N -3.205 117.239 120.570 -0.209 0.000 3.074 90 I HA 0.602 4.770 4.170 -0.003 0.000 0.310 90 I C -2.968 173.156 176.117 0.012 0.000 1.153 90 I CA -3.763 57.457 61.300 -0.133 0.000 0.993 90 I CB 2.369 40.256 38.000 -0.187 0.000 1.237 90 I HN -0.281 nan 8.210 nan 0.000 0.443 91 P HA 0.137 nan 4.420 nan 0.000 0.272 91 P C -1.203 176.272 177.300 0.293 0.000 1.230 91 P CA -0.025 63.190 63.100 0.192 0.000 0.788 91 P CB 0.365 32.135 31.700 0.117 0.000 0.949 92 D N -0.178 120.366 120.400 0.241 0.000 2.380 92 D HA -0.021 4.617 4.640 -0.003 0.000 0.254 92 D C 0.484 176.817 176.300 0.054 0.000 1.288 92 D CA -0.134 53.875 54.000 0.015 0.000 1.008 92 D CB -0.499 40.100 40.800 -0.335 0.000 1.099 92 D HN 0.300 nan 8.370 nan 0.000 0.537 93 N N -1.141 117.554 118.700 -0.008 0.000 2.550 93 N HA -0.078 4.660 4.740 -0.003 0.000 0.186 93 N C 0.324 175.857 175.510 0.038 0.000 1.110 93 N CA 0.284 53.360 53.050 0.043 0.000 0.912 93 N CB 0.147 38.659 38.487 0.042 0.000 0.968 93 N HN 0.445 nan 8.380 nan 0.000 0.448 94 E N -0.516 119.702 120.200 0.030 0.000 2.501 94 E HA 0.129 4.477 4.350 -0.003 0.000 0.200 94 E C 0.658 177.289 176.600 0.051 0.000 1.016 94 E CA -0.242 56.181 56.400 0.039 0.000 0.921 94 E CB 0.792 30.512 29.700 0.034 0.000 1.034 94 E HN 0.310 nan 8.360 nan 0.000 0.468 95 G N 2.837 111.676 108.800 0.065 0.000 2.143 95 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.248 95 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.248 95 G C 0.199 175.147 174.900 0.080 0.000 0.991 95 G CA 0.543 45.684 45.100 0.069 0.000 0.689 95 G HN 0.203 nan 8.290 nan 0.000 0.522 96 K N 0.476 120.942 120.400 0.110 0.000 2.253 96 K HA 0.523 4.841 4.320 -0.003 0.000 0.277 96 K C 0.133 176.850 176.600 0.193 0.000 1.053 96 K CA -0.630 55.734 56.287 0.130 0.000 0.892 96 K CB 0.390 32.980 32.500 0.149 0.000 1.102 96 K HN 0.090 nan 8.250 nan 0.000 0.469 97 K N 6.737 127.202 120.400 0.109 0.000 2.484 97 K HA 0.258 4.576 4.320 -0.003 0.000 0.226 97 K C -0.845 175.749 176.600 -0.011 0.000 1.031 97 K CA -0.460 55.887 56.287 0.101 0.000 1.026 97 K CB 0.335 32.876 32.500 0.068 0.000 1.412 97 K HN 0.609 nan 8.250 nan 0.000 0.492 98 I N 3.200 123.689 120.570 -0.136 0.000 2.496 98 I HA 0.072 4.240 4.170 -0.003 0.000 0.285 98 I C 0.140 176.141 176.117 -0.193 0.000 1.080 98 I CA 0.146 61.285 61.300 -0.268 0.000 1.404 98 I CB 0.869 38.516 38.000 -0.588 0.000 1.403 98 I HN 0.413 nan 8.210 nan 0.000 0.539 99 E N 5.713 125.832 120.200 -0.134 0.000 2.199 99 E HA 0.192 4.540 4.350 -0.003 0.000 0.265 99 E C -1.150 175.393 176.600 -0.095 0.000 0.882 99 E CA -0.774 55.569 56.400 -0.095 0.000 0.759 99 E CB 1.422 31.086 29.700 -0.059 0.000 1.148 99 E HN 0.496 nan 8.360 nan 0.000 0.412 100 D N 2.762 123.108 120.400 -0.089 0.000 2.735 100 D HA -0.157 4.481 4.640 -0.003 0.000 0.235 100 D C -0.584 175.660 176.300 -0.093 0.000 1.175 100 D CA 1.310 55.261 54.000 -0.082 0.000 0.683 100 D CB -0.488 40.275 40.800 -0.061 0.000 1.008 100 D HN 0.382 nan 8.370 nan 0.000 0.416 101 E N 0.115 120.243 120.200 -0.119 0.000 2.256 101 E HA 0.429 4.777 4.350 -0.003 0.000 0.267 101 E C -2.138 174.385 176.600 -0.129 0.000 0.892 101 E CA -1.756 54.573 56.400 -0.120 0.000 0.775 101 E CB 1.780 31.396 29.700 -0.139 0.000 1.207 101 E HN 0.017 nan 8.360 nan 0.000 0.420 102 P HA 0.177 nan 4.420 nan 0.000 0.270 102 P C 0.747 177.955 177.300 -0.154 0.000 1.223 102 P CA -0.042 62.964 63.100 -0.157 0.000 0.785 102 P CB 1.046 32.663 31.700 -0.137 0.000 0.923 103 I N -0.013 120.418 120.570 -0.232 0.000 2.296 103 I HA -0.046 4.122 4.170 -0.003 0.000 0.242 103 I C 0.689 176.724 176.117 -0.136 0.000 1.087 103 I CA 1.214 62.416 61.300 -0.163 0.000 1.393 103 I CB -0.052 37.779 38.000 -0.281 0.000 1.093 103 I HN 0.013 nan 8.210 nan 0.000 0.421 104 V N 2.486 122.282 119.914 -0.197 0.000 2.357 104 V HA 0.297 4.415 4.120 -0.003 0.000 0.281 104 V C -2.492 173.538 176.094 -0.107 0.000 1.015 104 V CA -1.620 60.604 62.300 -0.127 0.000 0.827 104 V CB 0.933 32.636 31.823 -0.201 0.000 1.018 104 V HN -0.006 nan 8.190 nan 0.000 0.432 105 P HA 0.178 nan 4.420 nan 0.000 0.261 105 P C 1.128 178.409 177.300 -0.032 0.000 1.183 105 P CA 1.602 64.671 63.100 -0.053 0.000 0.761 105 P CB 0.539 32.218 31.700 -0.034 0.000 0.785 106 G N 1.901 110.682 108.800 -0.032 0.000 2.225 106 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.254 106 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.254 106 G C 0.467 175.372 174.900 0.008 0.000 0.988 106 G CA 0.058 45.153 45.100 -0.010 0.000 0.625 106 G HN 0.857 nan 8.290 nan 0.000 0.527 107 A N 0.656 123.481 122.820 0.007 0.000 2.287 107 A HA 0.771 5.089 4.320 -0.003 0.000 0.273 107 A C -1.546 176.046 177.584 0.014 0.000 1.091 107 A CA -0.768 51.305 52.037 0.061 0.000 0.817 107 A CB 0.159 19.181 19.000 0.037 0.000 1.069 107 A HN 0.192 nan 8.150 nan 0.000 0.492 108 P HA 0.104 nan 4.420 nan 0.000 0.267 108 P C 0.782 178.002 177.300 -0.133 0.000 1.200 108 P CA 0.214 63.204 63.100 -0.184 0.000 0.772 108 P CB 0.304 31.725 31.700 -0.466 0.000 0.855 109 T N 0.130 114.605 114.554 -0.132 0.000 2.803 109 T HA 0.033 4.381 4.350 -0.003 0.000 0.269 109 T C 0.763 175.416 174.700 -0.079 0.000 1.052 109 T CA 1.739 63.773 62.100 -0.108 0.000 1.136 109 T CB -0.137 68.670 68.868 -0.101 0.000 0.864 109 T HN 0.653 nan 8.240 nan 0.000 0.467 110 A N -0.546 122.188 122.820 -0.142 0.000 2.587 110 A HA 0.727 5.045 4.320 -0.003 0.000 0.293 110 A C -2.061 175.323 177.584 -0.333 0.000 1.087 110 A CA -0.848 51.126 52.037 -0.106 0.000 0.692 110 A CB 1.106 20.009 19.000 -0.162 0.000 1.291 110 A HN 0.271 nan 8.150 nan 0.000 0.407 111 Y N -0.387 119.867 120.300 -0.076 0.000 2.391 111 Y HA 0.554 5.104 4.550 -0.001 0.000 0.341 111 Y C -0.368 175.460 175.900 -0.119 0.000 0.965 111 Y CA -0.371 57.641 58.100 -0.146 0.000 1.067 111 Y CB 1.922 40.286 38.460 -0.160 0.000 1.199 111 Y HN 0.621 nan 8.280 nan 0.000 0.450 112 F N 1.415 121.478 119.950 0.189 0.000 2.471 112 F HA 0.127 4.652 4.527 -0.004 0.000 0.353 112 F C 1.063 176.932 175.800 0.114 0.000 1.113 112 F CA -0.228 57.849 58.000 0.128 0.000 1.262 112 F CB 0.860 39.915 39.000 0.091 0.000 1.146 112 F HN 0.393 nan 8.300 nan 0.000 0.578 113 S N 1.137 117.026 115.700 0.316 0.000 2.560 113 S HA 0.023 4.491 4.470 -0.003 0.000 0.284 113 S C 0.916 175.604 174.600 0.146 0.000 1.327 113 S CA -0.164 58.149 58.200 0.189 0.000 1.055 113 S CB 0.534 63.833 63.200 0.165 0.000 0.868 113 S HN 0.797 nan 8.310 nan 0.000 0.506 114 T N 3.167 117.774 114.554 0.088 0.000 3.092 114 T HA 0.325 4.673 4.350 -0.003 0.000 0.258 114 T C 0.573 175.288 174.700 0.026 0.000 1.031 114 T CA -0.382 61.751 62.100 0.055 0.000 0.925 114 T CB -0.437 68.453 68.868 0.037 0.000 1.036 114 T HN 0.497 nan 8.240 nan 0.000 0.544 115 L N 2.681 123.920 121.223 0.026 0.000 2.461 115 L HA 0.295 4.633 4.340 -0.003 0.000 0.272 115 L C -1.777 175.093 176.870 -0.000 0.000 1.197 115 L CA -2.087 52.756 54.840 0.005 0.000 0.836 115 L CB 0.204 42.264 42.059 0.002 0.000 1.105 115 L HN -0.010 nan 8.230 nan 0.000 0.477 116 P HA 0.037 nan 4.420 nan 0.000 0.237 116 P C 1.014 178.300 177.300 -0.024 0.000 1.788 116 P CA -0.031 63.057 63.100 -0.019 0.000 1.061 116 P CB -0.286 31.401 31.700 -0.022 0.000 1.967 117 I N -0.694 119.866 120.570 -0.017 0.000 2.264 117 I HA -0.243 3.925 4.170 -0.003 0.000 0.248 117 I C 1.465 177.561 176.117 -0.034 0.000 1.111 117 I CA 1.476 62.766 61.300 -0.016 0.000 1.382 117 I CB -0.669 37.335 38.000 0.007 0.000 1.060 117 I HN -0.066 nan 8.210 nan 0.000 0.418 118 K N 1.888 122.266 120.400 -0.036 0.000 2.057 118 K HA -0.059 4.259 4.320 -0.003 0.000 0.206 118 K C 2.071 178.633 176.600 -0.063 0.000 1.050 118 K CA 1.421 57.680 56.287 -0.047 0.000 0.935 118 K CB -0.396 32.082 32.500 -0.036 0.000 0.715 118 K HN 0.497 nan 8.250 nan 0.000 0.439 119 K N 0.554 120.925 120.400 -0.049 0.000 2.097 119 K HA -0.013 4.305 4.320 -0.003 0.000 0.205 119 K C 2.282 178.847 176.600 -0.059 0.000 1.050 119 K CA 0.942 57.200 56.287 -0.048 0.000 0.938 119 K CB -0.181 32.298 32.500 -0.034 0.000 0.718 119 K HN 0.064 nan 8.250 nan 0.000 0.442 120 I N 1.152 121.687 120.570 -0.057 0.000 2.179 120 I HA -0.319 3.849 4.170 -0.003 0.000 0.242 120 I C 2.700 178.761 176.117 -0.093 0.000 1.088 120 I CA 1.216 62.480 61.300 -0.061 0.000 1.357 120 I CB -0.194 37.777 38.000 -0.049 0.000 1.051 120 I HN 0.222 nan 8.210 nan 0.000 0.409 121 M N 0.910 120.434 119.600 -0.128 0.000 2.065 121 M HA -0.297 4.181 4.480 -0.003 0.000 0.259 121 M C 2.421 178.467 176.300 -0.423 0.000 1.069 121 M CA 1.951 57.101 55.300 -0.250 0.000 1.110 121 M CB -0.205 32.257 32.600 -0.229 0.000 1.328 121 M HN 0.035 nan 8.290 nan 0.000 0.405 122 K N 0.162 120.396 120.400 -0.275 0.000 2.044 122 K HA -0.285 4.033 4.320 -0.003 0.000 0.210 122 K C 2.046 178.597 176.600 -0.082 0.000 1.049 122 K CA 2.133 58.314 56.287 -0.177 0.000 0.927 122 K CB -0.126 32.327 32.500 -0.079 0.000 0.713 122 K HN 0.130 nan 8.250 nan 0.000 0.443 123 K N 0.866 121.227 120.400 -0.064 0.000 2.057 123 K HA -0.062 4.256 4.320 -0.003 0.000 0.206 123 K C 1.974 178.575 176.600 0.003 0.000 1.050 123 K CA 1.165 57.438 56.287 -0.022 0.000 0.935 123 K CB -0.202 32.282 32.500 -0.026 0.000 0.715 123 K HN 0.164 nan 8.250 nan 0.000 0.439 124 L N -0.267 120.950 121.223 -0.010 0.000 2.042 124 L HA -0.245 4.093 4.340 -0.003 0.000 0.210 124 L C 2.319 179.281 176.870 0.154 0.000 1.076 124 L CA 1.765 56.634 54.840 0.048 0.000 0.749 124 L CB -0.557 41.527 42.059 0.041 0.000 0.893 124 L HN 0.425 nan 8.230 nan 0.000 0.432 125 H N -0.471 118.608 119.070 0.016 0.000 2.352 125 H HA -0.179 4.374 4.556 -0.004 0.000 0.299 125 H C 2.174 177.510 175.328 0.014 0.000 1.097 125 H CA 1.262 57.322 56.048 0.020 0.000 1.311 125 H CB 0.127 29.904 29.762 0.025 0.000 1.377 125 H HN 0.439 nan 8.280 nan 0.000 0.504 126 E N 0.534 120.818 120.200 0.140 0.000 2.153 126 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 126 E C 1.888 178.518 176.600 0.050 0.000 0.988 126 E CA 0.459 56.902 56.400 0.072 0.000 0.811 126 E CB 0.156 29.884 29.700 0.045 0.000 0.746 126 E HN 0.309 nan 8.360 nan 0.000 0.466 127 R N -0.472 120.058 120.500 0.051 0.000 2.313 127 R HA 0.052 4.390 4.340 -0.003 0.000 0.199 127 R C 1.164 177.484 176.300 0.034 0.000 0.958 127 R CA 0.766 56.885 56.100 0.033 0.000 1.047 127 R CB 0.482 30.795 30.300 0.022 0.000 0.955 127 R HN 0.323 nan 8.270 nan 0.000 0.481 128 G N 1.348 110.175 108.800 0.045 0.000 2.141 128 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.242 128 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.242 128 G C 0.126 175.047 174.900 0.035 0.000 0.982 128 G CA -0.188 44.930 45.100 0.030 0.000 0.662 128 G HN 0.290 nan 8.290 nan 0.000 0.527 129 I N 1.970 122.578 120.570 0.064 0.000 2.312 129 I HA 0.306 4.474 4.170 -0.003 0.000 0.290 129 I C -2.102 174.088 176.117 0.121 0.000 1.008 129 I CA -2.448 58.895 61.300 0.073 0.000 1.226 129 I CB 1.639 39.673 38.000 0.058 0.000 1.371 129 I HN -0.174 nan 8.210 nan 0.000 0.468 130 P HA 0.167 nan 4.420 nan 0.000 0.266 130 P C -0.838 176.576 177.300 0.189 0.000 1.215 130 P CA 0.090 63.253 63.100 0.105 0.000 0.763 130 P CB 0.693 32.444 31.700 0.084 0.000 0.806 131 A N 3.945 126.953 122.820 0.314 0.000 2.547 131 A HA 0.760 5.078 4.320 -0.003 0.000 0.297 131 A C -1.602 176.209 177.584 0.378 0.000 1.056 131 A CA -0.573 51.613 52.037 0.249 0.000 0.688 131 A CB 1.154 20.238 19.000 0.141 0.000 1.282 131 A HN 0.549 nan 8.150 nan 0.000 0.400 132 Y N 0.084 120.471 120.300 0.144 0.000 2.644 132 Y HA 0.821 5.368 4.550 -0.004 0.000 0.338 132 Y C -0.955 174.998 175.900 0.088 0.000 1.119 132 Y CA -1.815 56.356 58.100 0.119 0.000 1.060 132 Y CB 0.822 39.348 38.460 0.111 0.000 1.294 132 Y HN 0.401 nan 8.280 nan 0.000 0.472 133 I N 2.476 123.190 120.570 0.241 0.000 2.352 133 I HA 0.287 4.455 4.170 -0.003 0.000 0.290 133 I C 0.262 176.525 176.117 0.245 0.000 1.036 133 I CA -0.135 61.254 61.300 0.149 0.000 1.336 133 I CB 0.812 38.886 38.000 0.123 0.000 1.407 133 I HN 0.711 nan 8.210 nan 0.000 0.497 134 S N 5.160 120.947 115.700 0.144 0.000 2.525 134 S HA 0.394 4.862 4.470 -0.003 0.000 0.290 134 S C 0.567 175.269 174.600 0.171 0.000 1.152 134 S CA -0.534 57.786 58.200 0.200 0.000 1.072 134 S CB 0.540 63.829 63.200 0.148 0.000 1.027 134 S HN 0.632 nan 8.310 nan 0.000 0.500 135 N N 1.822 120.620 118.700 0.163 0.000 2.205 135 N HA 0.177 4.915 4.740 -0.003 0.000 0.201 135 N C -0.756 174.826 175.510 0.119 0.000 1.128 135 N CA -0.190 52.946 53.050 0.143 0.000 0.867 135 N CB 0.811 39.377 38.487 0.131 0.000 0.996 135 N HN 0.414 nan 8.380 nan 0.000 0.503 136 S N -0.240 115.527 115.700 0.110 0.000 2.575 136 S HA 0.583 5.051 4.470 -0.003 0.000 0.278 136 S C -0.319 174.331 174.600 0.083 0.000 1.139 136 S CA -0.682 57.568 58.200 0.084 0.000 0.954 136 S CB 1.398 64.633 63.200 0.058 0.000 1.054 136 S HN 0.146 nan 8.310 nan 0.000 0.483 137 A N 3.226 126.092 122.820 0.077 0.000 2.370 137 A HA 0.646 4.964 4.320 -0.003 0.000 0.238 137 A C 1.319 178.924 177.584 0.035 0.000 1.289 137 A CA 0.468 52.553 52.037 0.080 0.000 0.885 137 A CB -1.352 17.643 19.000 -0.007 0.000 0.961 137 A HN 2.114 nan 8.150 nan 0.000 0.499 138 G N -1.057 107.754 108.800 0.018 0.000 2.741 138 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.222 138 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.222 138 G C -0.037 174.889 174.900 0.044 0.000 1.364 138 G CA -0.136 44.974 45.100 0.017 0.000 0.866 138 G HN 0.663 nan 8.290 nan 0.000 0.555 139 L N 0.046 121.311 121.223 0.071 0.000 3.289 139 L HA 0.369 4.707 4.340 -0.003 0.000 0.291 139 L C 0.561 177.551 176.870 0.200 0.000 1.279 139 L CA -0.409 54.486 54.840 0.093 0.000 1.025 139 L CB 0.116 42.201 42.059 0.044 0.000 1.413 139 L HN 0.573 nan 8.230 nan 0.000 0.593 140 Y N -0.177 120.139 120.300 0.028 0.000 2.956 140 Y HA 0.295 4.842 4.550 -0.004 0.000 0.381 140 Y C 1.332 177.215 175.900 -0.027 0.000 1.244 140 Y CA -0.144 57.977 58.100 0.035 0.000 1.291 140 Y CB 0.302 38.699 38.460 -0.104 0.000 1.454 140 Y HN -0.111 nan 8.280 nan 0.000 0.797 141 L N -0.169 120.610 121.223 -0.740 0.000 2.156 141 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 141 L C 2.268 178.978 176.870 -0.268 0.000 1.095 141 L CA 1.485 55.890 54.840 -0.725 0.000 0.770 141 L CB -0.596 40.664 42.059 -1.332 0.000 0.914 141 L HN 0.465 nan 8.230 nan 0.000 0.439 142 S N -0.193 115.310 115.700 -0.327 0.000 2.348 142 S HA -0.224 4.244 4.470 -0.003 0.000 0.221 142 S C 1.784 176.150 174.600 -0.390 0.000 1.033 142 S CA 1.842 59.830 58.200 -0.354 0.000 1.010 142 S CB -0.452 62.437 63.200 -0.518 0.000 0.891 142 S HN 0.498 nan 8.310 nan 0.000 0.442 143 N N 0.182 118.772 118.700 -0.182 0.000 2.120 143 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 143 N C 1.636 177.222 175.510 0.127 0.000 1.024 143 N CA 1.367 54.397 53.050 -0.034 0.000 0.852 143 N CB -0.398 38.114 38.487 0.042 0.000 1.003 143 N HN 0.444 nan 8.380 nan 0.000 0.424 144 Y N 0.501 120.821 120.300 0.033 0.000 2.081 144 Y HA -0.226 4.322 4.550 -0.005 0.000 0.280 144 Y C 2.117 178.086 175.900 0.116 0.000 1.163 144 Y CA 1.807 59.968 58.100 0.100 0.000 1.135 144 Y CB -0.652 37.892 38.460 0.140 0.000 0.970 144 Y HN -0.030 nan 8.280 nan 0.000 0.498 145 V N 0.716 120.734 119.914 0.173 0.000 2.307 145 V HA -0.364 3.754 4.120 -0.003 0.000 0.245 145 V C 2.558 178.608 176.094 -0.074 0.000 1.045 145 V CA 2.167 64.472 62.300 0.009 0.000 1.024 145 V CB -0.700 31.220 31.823 0.163 0.000 0.651 145 V HN 0.589 nan 8.190 nan 0.000 0.449 146 M N -1.021 118.633 119.600 0.090 0.000 2.082 146 M HA -0.286 4.192 4.480 -0.003 0.000 0.258 146 M C 2.233 178.595 176.300 0.103 0.000 1.069 146 M CA 2.414 57.813 55.300 0.165 0.000 1.102 146 M CB -0.358 32.337 32.600 0.159 0.000 1.336 146 M HN 0.486 nan 8.290 nan 0.000 0.404 147 Y N 0.725 121.040 120.300 0.025 0.000 2.163 147 Y HA -0.205 4.343 4.550 -0.003 0.000 0.288 147 Y C 1.862 177.766 175.900 0.007 0.000 1.136 147 Y CA 1.873 60.010 58.100 0.061 0.000 1.147 147 Y CB -0.232 38.262 38.460 0.057 0.000 0.987 147 Y HN 0.195 nan 8.280 nan 0.000 0.509 148 L N -1.059 120.200 121.223 0.060 0.000 2.141 148 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 148 L C 2.770 179.592 176.870 -0.079 0.000 1.094 148 L CA 1.499 56.329 54.840 -0.017 0.000 0.763 148 L CB -0.693 41.277 42.059 -0.149 0.000 0.908 148 L HN 0.195 nan 8.230 nan 0.000 0.437 149 S N -0.051 115.572 115.700 -0.128 0.000 2.371 149 S HA -0.074 4.394 4.470 -0.003 0.000 0.224 149 S C 1.969 176.484 174.600 -0.142 0.000 1.029 149 S CA 0.951 59.093 58.200 -0.097 0.000 0.978 149 S CB -0.103 63.111 63.200 0.023 0.000 0.833 149 S HN 0.283 nan 8.310 nan 0.000 0.466 150 L N 0.369 121.444 121.223 -0.248 0.000 2.093 150 L HA -0.037 4.302 4.340 -0.003 0.000 0.208 150 L C 2.524 178.865 176.870 -0.882 0.000 1.085 150 L CA 1.610 56.153 54.840 -0.494 0.000 0.755 150 L CB -0.615 41.152 42.059 -0.487 0.000 0.904 150 L HN 0.415 nan 8.230 nan 0.000 0.435 151 H N -0.926 117.569 119.070 -0.959 0.000 2.353 151 H HA -0.236 4.318 4.556 -0.003 0.000 0.300 151 H C 2.305 177.418 175.328 -0.358 0.000 1.090 151 H CA 2.127 57.752 56.048 -0.706 0.000 1.327 151 H CB -0.021 29.550 29.762 -0.318 0.000 1.383 151 H HN 0.337 nan 8.280 nan 0.000 0.508 152 H N -0.980 117.865 119.070 -0.374 0.000 2.319 152 H HA -0.129 4.425 4.556 -0.004 0.000 0.299 152 H C 2.625 177.685 175.328 -0.446 0.000 1.092 152 H CA 1.911 57.726 56.048 -0.388 0.000 1.302 152 H CB -0.244 29.330 29.762 -0.314 0.000 1.373 152 H HN 0.319 nan 8.280 nan 0.000 0.497 153 S N -0.600 114.954 115.700 -0.243 0.000 2.359 153 S HA -0.195 4.273 4.470 -0.003 0.000 0.224 153 S C 2.359 176.800 174.600 -0.266 0.000 1.035 153 S CA 1.201 59.258 58.200 -0.239 0.000 1.018 153 S CB -0.682 62.405 63.200 -0.188 0.000 0.876 153 S HN 0.608 nan 8.310 nan 0.000 0.448 154 A N -0.279 122.330 122.820 -0.352 0.000 1.969 154 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 154 A C 2.290 179.729 177.584 -0.242 0.000 1.169 154 A CA 2.086 53.975 52.037 -0.247 0.000 0.635 154 A CB -0.982 17.897 19.000 -0.201 0.000 0.810 154 A HN 0.582 nan 8.150 nan 0.000 0.445 155 T N -1.238 113.086 114.554 -0.383 0.000 3.039 155 T HA 0.070 4.418 4.350 -0.003 0.000 0.250 155 T C 1.612 176.113 174.700 -0.332 0.000 1.052 155 T CA 0.825 62.697 62.100 -0.381 0.000 1.125 155 T CB 0.094 68.609 68.868 -0.589 0.000 0.908 155 T HN 0.291 nan 8.240 nan 0.000 0.473 156 K N 0.214 120.363 120.400 -0.419 0.000 2.360 156 K HA 0.345 4.663 4.320 -0.003 0.000 0.196 156 K C 1.543 178.060 176.600 -0.138 0.000 1.049 156 K CA 0.627 56.702 56.287 -0.355 0.000 1.049 156 K CB 0.738 32.802 32.500 -0.727 0.000 0.881 156 K HN 0.370 nan 8.250 nan 0.000 0.542 157 G N 1.974 110.695 108.800 -0.132 0.000 2.179 157 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.260 157 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.260 157 G C -0.084 174.872 174.900 0.095 0.000 0.977 157 G CA 1.060 46.154 45.100 -0.011 0.000 0.641 157 G HN 0.435 nan 8.290 nan 0.000 0.533 158 Y N -1.455 118.837 120.300 -0.014 0.000 2.562 158 Y HA 0.781 5.329 4.550 -0.002 0.000 0.345 158 Y C -2.799 173.154 175.900 0.088 0.000 1.045 158 Y CA -2.840 55.271 58.100 0.018 0.000 1.028 158 Y CB 1.012 39.480 38.460 0.013 0.000 1.297 158 Y HN 0.060 nan 8.280 nan 0.000 0.463 159 P HA 0.103 nan 4.420 nan 0.000 0.268 159 P C -0.452 176.875 177.300 0.045 0.000 1.208 159 P CA -0.021 63.142 63.100 0.106 0.000 0.777 159 P CB 1.640 33.360 31.700 0.033 0.000 0.875 160 K N 0.772 121.200 120.400 0.048 0.000 2.103 160 K HA 0.040 4.358 4.320 -0.003 0.000 0.204 160 K C 1.051 177.652 176.600 0.002 0.000 1.052 160 K CA 1.477 57.777 56.287 0.021 0.000 0.945 160 K CB -0.147 32.366 32.500 0.021 0.000 0.722 160 K HN 0.492 nan 8.250 nan 0.000 0.443 161 M N -0.468 119.131 119.600 -0.002 0.000 2.383 161 M HA 0.276 4.754 4.480 -0.003 0.000 0.325 161 M C -0.982 175.304 176.300 -0.023 0.000 1.092 161 M CA -0.515 54.779 55.300 -0.011 0.000 0.961 161 M CB 2.441 35.033 32.600 -0.014 0.000 1.672 161 M HN -0.174 nan 8.290 nan 0.000 0.438 162 S N 1.324 117.016 115.700 -0.013 0.000 2.543 162 S HA 0.926 5.395 4.470 -0.003 0.000 0.271 162 S C -0.966 173.659 174.600 0.041 0.000 1.148 162 S CA -0.339 57.859 58.200 -0.004 0.000 0.914 162 S CB 1.745 64.950 63.200 0.008 0.000 1.096 162 S HN 1.003 nan 8.310 nan 0.000 0.471 163 G N 2.119 110.952 108.800 0.054 0.000 2.548 163 G HA2 0.622 4.580 3.960 -0.003 0.000 0.301 163 G HA3 0.622 4.580 3.960 -0.003 0.000 0.301 163 G C -2.364 172.633 174.900 0.162 0.000 1.349 163 G CA -0.543 44.633 45.100 0.127 0.000 0.792 163 G HN 0.626 nan 8.290 nan 0.000 0.481 164 F N 0.317 120.295 119.950 0.046 0.000 2.540 164 F HA 0.752 5.279 4.527 -0.001 0.000 0.317 164 F C -0.617 175.162 175.800 -0.036 0.000 1.104 164 F CA -1.159 56.851 58.000 0.017 0.000 0.913 164 F CB 1.862 40.874 39.000 0.020 0.000 1.170 164 F HN 0.216 nan 8.300 nan 0.000 0.450 165 I N 5.061 125.482 120.570 -0.249 0.000 2.410 165 I HA 0.227 4.395 4.170 -0.003 0.000 0.286 165 I C -0.654 175.438 176.117 -0.040 0.000 1.009 165 I CA -0.492 60.758 61.300 -0.084 0.000 1.111 165 I CB 1.403 39.320 38.000 -0.138 0.000 1.262 165 I HN 0.628 nan 8.210 nan 0.000 0.443 166 H N 4.109 123.310 119.070 0.217 0.000 2.502 166 H HA 0.550 5.104 4.556 -0.003 0.000 0.327 166 H C -0.125 175.257 175.328 0.089 0.000 1.099 166 H CA -0.329 55.852 56.048 0.222 0.000 1.323 166 H CB 1.957 31.845 29.762 0.209 0.000 1.450 166 H HN 0.461 nan 8.280 nan 0.000 0.502 167 V N 2.021 122.085 119.914 0.250 0.000 2.715 167 V HA 0.581 4.699 4.120 -0.003 0.000 0.310 167 V C -2.798 173.372 176.094 0.127 0.000 1.054 167 V CA -2.867 59.519 62.300 0.144 0.000 0.928 167 V CB 1.917 33.807 31.823 0.111 0.000 1.007 167 V HN 0.578 nan 8.190 nan 0.000 0.437 168 P HA 0.205 nan 4.420 nan 0.000 0.271 168 P C -0.810 176.553 177.300 0.104 0.000 1.244 168 P CA -0.010 63.136 63.100 0.077 0.000 0.793 168 P CB 0.073 31.843 31.700 0.116 0.000 0.984 169 Y N 0.093 120.452 120.300 0.099 0.000 2.890 169 Y HA -0.065 4.483 4.550 -0.003 0.000 0.341 169 Y C 1.366 177.318 175.900 0.087 0.000 1.269 169 Y CA 0.395 58.544 58.100 0.082 0.000 1.517 169 Y CB -0.720 37.770 38.460 0.052 0.000 1.314 169 Y HN 0.156 nan 8.280 nan 0.000 0.622 170 I N 1.686 122.424 120.570 0.280 0.000 2.612 170 I HA 0.292 4.460 4.170 -0.003 0.000 0.295 170 I C -2.052 174.144 176.117 0.133 0.000 1.011 170 I CA -2.410 59.006 61.300 0.193 0.000 1.326 170 I CB 1.234 39.354 38.000 0.199 0.000 1.427 170 I HN 0.312 nan 8.210 nan 0.000 0.537 171 P HA -0.229 nan 4.420 nan 0.000 0.216 171 P C 1.242 178.552 177.300 0.016 0.000 1.150 171 P CA 1.765 64.897 63.100 0.053 0.000 0.843 171 P CB -0.060 31.671 31.700 0.052 0.000 0.787 172 E N 0.298 120.512 120.200 0.023 0.000 2.265 172 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 172 E C 1.646 178.225 176.600 -0.034 0.000 0.996 172 E CA 0.938 57.337 56.400 -0.003 0.000 0.832 172 E CB -0.831 28.871 29.700 0.004 0.000 0.756 172 E HN 0.349 nan 8.360 nan 0.000 0.491 173 Q N -0.023 119.752 119.800 -0.041 0.000 2.369 173 Q HA -0.024 4.314 4.340 -0.003 0.000 0.206 173 Q C 1.870 177.713 176.000 -0.261 0.000 0.963 173 Q CA 0.471 56.198 55.803 -0.126 0.000 0.894 173 Q CB 0.185 28.874 28.738 -0.082 0.000 0.965 173 Q HN 0.419 nan 8.270 nan 0.000 0.475 174 I N 0.329 120.780 120.570 -0.199 0.000 2.716 174 I HA -0.157 4.011 4.170 -0.003 0.000 0.259 174 I C 2.007 178.043 176.117 -0.134 0.000 1.172 174 I CA 0.613 61.790 61.300 -0.206 0.000 1.478 174 I CB -0.745 37.186 38.000 -0.115 0.000 1.104 174 I HN 0.185 nan 8.210 nan 0.000 0.439 175 I N 2.082 122.597 120.570 -0.092 0.000 2.151 175 I HA -0.303 3.865 4.170 -0.003 0.000 0.243 175 I C 2.173 178.250 176.117 -0.067 0.000 1.080 175 I CA 1.687 62.949 61.300 -0.063 0.000 1.339 175 I CB -1.559 36.414 38.000 -0.046 0.000 1.039 175 I HN 0.329 nan 8.210 nan 0.000 0.409 176 D N 1.036 121.386 120.400 -0.083 0.000 2.264 176 D HA -0.169 4.469 4.640 -0.003 0.000 0.208 176 D C 1.613 177.864 176.300 -0.081 0.000 0.966 176 D CA 0.720 54.675 54.000 -0.075 0.000 0.864 176 D CB -0.350 40.404 40.800 -0.078 0.000 0.933 176 D HN 0.358 nan 8.370 nan 0.000 0.499 177 K N 0.485 120.821 120.400 -0.106 0.000 2.361 177 K HA 0.154 4.472 4.320 -0.003 0.000 0.196 177 K C 2.316 178.877 176.600 -0.064 0.000 1.039 177 K CA -0.134 56.095 56.287 -0.097 0.000 1.001 177 K CB 0.076 32.491 32.500 -0.141 0.000 0.795 177 K HN 0.267 nan 8.250 nan 0.000 0.495 178 I N 1.199 121.734 120.570 -0.057 0.000 2.163 178 I HA -0.176 3.993 4.170 -0.003 0.000 0.243 178 I C 1.630 177.729 176.117 -0.029 0.000 1.085 178 I CA 1.474 62.751 61.300 -0.039 0.000 1.347 178 I CB -0.398 37.582 38.000 -0.034 0.000 1.044 178 I HN 0.142 nan 8.210 nan 0.000 0.408 179 G N 0.723 109.505 108.800 -0.029 0.000 3.471 179 G HA2 0.124 4.082 3.960 -0.003 0.000 0.254 179 G HA3 0.124 4.082 3.960 -0.003 0.000 0.254 179 G C 0.702 175.588 174.900 -0.022 0.000 1.199 179 G CA 0.039 45.125 45.100 -0.023 0.000 1.683 179 G HN 0.366 nan 8.290 nan 0.000 0.625 180 K N -0.900 119.486 120.400 -0.023 0.000 2.612 180 K HA 0.323 4.641 4.320 -0.003 0.000 0.199 180 K C 0.877 177.467 176.600 -0.017 0.000 1.520 180 K CA 0.165 56.439 56.287 -0.021 0.000 1.039 180 K CB 1.403 33.886 32.500 -0.028 0.000 1.286 180 K HN 0.505 nan 8.250 nan 0.000 0.622 181 G N 0.920 109.712 108.800 -0.014 0.000 2.250 181 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.189 181 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.189 181 G C -1.477 173.418 174.900 -0.008 0.000 1.298 181 G CA -0.833 44.261 45.100 -0.009 0.000 1.246 181 G HN -0.042 nan 8.290 nan 0.000 0.513 182 Q N -0.141 119.657 119.800 -0.002 0.000 2.432 182 Q HA 0.401 4.739 4.340 -0.003 0.000 0.264 182 Q C 0.036 176.037 176.000 0.000 0.000 1.035 182 Q CA 0.105 55.910 55.803 0.003 0.000 0.908 182 Q CB 1.401 30.146 28.738 0.013 0.000 1.280 182 Q HN 1.198 nan 8.270 nan 0.000 0.455 183 V N 5.750 125.667 119.914 0.005 0.000 2.313 183 V HA 0.353 4.471 4.120 -0.003 0.000 0.278 183 V C -2.268 173.843 176.094 0.028 0.000 1.017 183 V CA -1.864 60.436 62.300 0.000 0.000 0.823 183 V CB 1.297 33.117 31.823 -0.004 0.000 1.010 183 V HN 0.642 nan 8.190 nan 0.000 0.443 184 P HA 0.371 nan 4.420 nan 0.000 0.272 184 P C -2.659 174.719 177.300 0.130 0.000 1.223 184 P CA -1.006 62.171 63.100 0.127 0.000 0.784 184 P CB -0.120 31.736 31.700 0.259 0.000 0.923 185 P HA 0.191 nan 4.420 nan 0.000 0.272 185 P C -0.628 176.781 177.300 0.181 0.000 1.240 185 P CA -0.140 63.038 63.100 0.129 0.000 0.791 185 P CB 0.496 32.262 31.700 0.110 0.000 0.978 186 S N -0.284 115.502 115.700 0.142 0.000 2.638 186 S HA 0.818 5.286 4.470 -0.003 0.000 0.274 186 S C -1.057 173.615 174.600 0.120 0.000 1.157 186 S CA -0.829 57.466 58.200 0.159 0.000 0.826 186 S CB 1.624 64.904 63.200 0.135 0.000 1.139 186 S HN 0.522 nan 8.310 nan 0.000 0.474 187 M N 2.365 122.038 119.600 0.122 0.000 2.378 187 M HA 0.502 4.980 4.480 -0.003 0.000 0.289 187 M C -0.532 175.827 176.300 0.099 0.000 1.136 187 M CA -0.363 54.993 55.300 0.095 0.000 0.917 187 M CB 2.263 34.914 32.600 0.086 0.000 1.669 187 M HN 1.069 nan 8.290 nan 0.000 0.461 188 S N 2.930 118.678 115.700 0.080 0.000 2.568 188 S HA 0.022 4.490 4.470 -0.003 0.000 0.282 188 S C 0.708 175.370 174.600 0.103 0.000 1.338 188 S CA -0.157 58.100 58.200 0.096 0.000 1.045 188 S CB 0.448 63.692 63.200 0.074 0.000 0.873 188 S HN 0.841 nan 8.310 nan 0.000 0.516 189 Y N 2.862 123.189 120.300 0.045 0.000 2.151 189 Y HA -0.191 4.356 4.550 -0.004 0.000 0.284 189 Y C 1.976 177.896 175.900 0.033 0.000 1.166 189 Y CA 2.493 60.619 58.100 0.043 0.000 1.163 189 Y CB -0.645 37.838 38.460 0.038 0.000 0.974 189 Y HN 0.851 nan 8.280 nan 0.000 0.511 190 E N -0.114 120.064 120.200 -0.038 0.000 2.110 190 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 190 E C 2.316 178.829 176.600 -0.145 0.000 0.988 190 E CA 1.676 58.014 56.400 -0.103 0.000 0.804 190 E CB -0.491 29.228 29.700 0.033 0.000 0.745 190 E HN 0.660 nan 8.360 nan 0.000 0.458 191 M N 0.567 120.115 119.600 -0.087 0.000 2.132 191 M HA -0.160 4.318 4.480 -0.003 0.000 0.263 191 M C 1.644 177.881 176.300 -0.104 0.000 1.065 191 M CA 1.591 56.852 55.300 -0.065 0.000 1.122 191 M CB 0.135 32.726 32.600 -0.014 0.000 1.365 191 M HN 0.015 nan 8.290 nan 0.000 0.411 192 E N 0.307 120.417 120.200 -0.149 0.000 2.077 192 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 192 E C 1.957 178.420 176.600 -0.229 0.000 0.989 192 E CA 1.425 57.733 56.400 -0.152 0.000 0.800 192 E CB -0.412 29.220 29.700 -0.115 0.000 0.746 192 E HN 0.438 nan 8.360 nan 0.000 0.452 193 L N 1.829 122.798 121.223 -0.423 0.000 1.989 193 L HA -0.231 4.107 4.340 -0.003 0.000 0.211 193 L C 2.316 179.075 176.870 -0.186 0.000 1.071 193 L CA 2.026 56.648 54.840 -0.364 0.000 0.749 193 L CB -0.425 41.326 42.059 -0.513 0.000 0.890 193 L HN 0.078 nan 8.230 nan 0.000 0.431 194 E N -0.740 119.368 120.200 -0.153 0.000 2.110 194 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 194 E C 1.950 178.507 176.600 -0.072 0.000 0.988 194 E CA 1.027 57.374 56.400 -0.089 0.000 0.804 194 E CB -0.196 29.466 29.700 -0.064 0.000 0.745 194 E HN 0.623 nan 8.360 nan 0.000 0.458 195 A N 0.129 122.903 122.820 -0.076 0.000 2.172 195 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 195 A C 2.040 179.584 177.584 -0.067 0.000 1.154 195 A CA 0.783 52.787 52.037 -0.055 0.000 0.701 195 A CB 0.081 19.057 19.000 -0.039 0.000 0.789 195 A HN 0.216 nan 8.150 nan 0.000 0.465 196 V N -0.735 119.127 119.914 -0.086 0.000 2.795 196 V HA -0.056 4.062 4.120 -0.003 0.000 0.243 196 V C 2.275 178.319 176.094 -0.082 0.000 1.069 196 V CA 1.123 63.368 62.300 -0.092 0.000 1.089 196 V CB -0.295 31.465 31.823 -0.105 0.000 0.756 196 V HN 0.368 nan 8.190 nan 0.000 0.471 197 K N 0.369 120.724 120.400 -0.074 0.000 2.063 197 K HA -0.123 4.195 4.320 -0.003 0.000 0.208 197 K C 2.136 178.704 176.600 -0.053 0.000 1.048 197 K CA 1.215 57.465 56.287 -0.061 0.000 0.928 197 K CB -0.440 32.027 32.500 -0.055 0.000 0.713 197 K HN 0.347 nan 8.250 nan 0.000 0.442 198 V N 1.455 121.339 119.914 -0.050 0.000 2.261 198 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 198 V C -1.007 175.061 176.094 -0.044 0.000 1.047 198 V CA 1.824 64.099 62.300 -0.041 0.000 1.015 198 V CB -1.209 30.595 31.823 -0.033 0.000 0.642 198 V HN 0.189 nan 8.190 nan 0.000 0.446 199 P HA -0.181 nan 4.420 nan 0.000 0.216 199 P C 1.749 179.016 177.300 -0.055 0.000 1.154 199 P CA 1.716 64.783 63.100 -0.056 0.000 0.865 199 P CB -0.078 31.580 31.700 -0.070 0.000 0.789 200 I N -0.508 120.026 120.570 -0.059 0.000 2.142 200 I HA -0.262 3.906 4.170 -0.003 0.000 0.240 200 I C 2.329 178.422 176.117 -0.040 0.000 1.078 200 I CA 1.668 62.936 61.300 -0.053 0.000 1.343 200 I CB -0.812 37.155 38.000 -0.055 0.000 1.046 200 I HN -0.007 nan 8.210 nan 0.000 0.405 201 E N 0.470 120.647 120.200 -0.038 0.000 2.038 201 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 201 E C 2.305 178.889 176.600 -0.027 0.000 1.000 201 E CA 1.653 58.034 56.400 -0.030 0.000 0.803 201 E CB -0.245 29.438 29.700 -0.028 0.000 0.750 201 E HN 0.283 nan 8.360 nan 0.000 0.448 202 V N 1.467 121.363 119.914 -0.030 0.000 2.343 202 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 202 V C 2.344 178.423 176.094 -0.026 0.000 1.051 202 V CA 1.849 64.132 62.300 -0.028 0.000 1.036 202 V CB -0.845 30.959 31.823 -0.032 0.000 0.654 202 V HN 0.348 nan 8.190 nan 0.000 0.451 203 A N -0.172 122.630 122.820 -0.030 0.000 1.883 203 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 203 A C 2.228 179.799 177.584 -0.021 0.000 1.186 203 A CA 1.960 53.981 52.037 -0.027 0.000 0.624 203 A CB -0.589 18.390 19.000 -0.034 0.000 0.822 203 A HN 0.501 nan 8.150 nan 0.000 0.444 204 L N -0.785 120.425 121.223 -0.022 0.000 2.083 204 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 204 L C 2.644 179.505 176.870 -0.015 0.000 1.083 204 L CA 1.452 56.282 54.840 -0.017 0.000 0.752 204 L CB -0.498 41.551 42.059 -0.018 0.000 0.899 204 L HN 0.473 nan 8.230 nan 0.000 0.433 205 E N -0.195 119.995 120.200 -0.016 0.000 2.058 205 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 205 E C 2.109 178.702 176.600 -0.013 0.000 0.997 205 E CA 1.206 57.597 56.400 -0.014 0.000 0.801 205 E CB 0.045 29.736 29.700 -0.015 0.000 0.746 205 E HN 0.418 nan 8.360 nan 0.000 0.450 206 E N 0.373 120.565 120.200 -0.014 0.000 2.152 206 E HA -0.019 4.329 4.350 -0.003 0.000 0.192 206 E C 0.921 177.516 176.600 -0.009 0.000 0.983 206 E CA 0.258 56.651 56.400 -0.012 0.000 0.818 206 E CB -0.094 29.598 29.700 -0.014 0.000 0.758 206 E HN 0.237 nan 8.360 nan 0.000 0.467 207 L N 1.951 123.169 121.223 -0.009 0.000 2.416 207 L HA 0.047 4.385 4.340 -0.003 0.000 0.272 207 L C 0.660 177.527 176.870 -0.006 0.000 1.161 207 L CA -0.086 54.750 54.840 -0.006 0.000 0.845 207 L CB 0.179 42.234 42.059 -0.006 0.000 1.119 207 L HN 0.126 nan 8.230 nan 0.000 0.464 208 L N 0.000 121.221 121.223 -0.004 0.000 2.949 208 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 208 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 208 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502