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 1u6m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIRSATKED GQAIARLVLV ILKDMELPIL EEVSEEQMID LLAEATAYPT DATA SEQUENCE YRYGYQRILV YEHAGEVAGI AVGYPAEDEK IIDEPLREVF KKHGLAEDVR DATA SEQUENCE LFIEEETLPN EWYLDTISVD ERFRGMGIGS KLLDALPEVA KASGKQALGL DATA SEQUENCE NVDFDNPGAR KLYASKGFKD VTTMTISGHL YNHMQKEVE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.442 174.600 -0.263 0.000 1.055 2 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 2 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 3 L N 2.688 123.638 121.223 -0.455 0.000 2.493 3 L HA 0.657 4.996 4.340 -0.003 0.000 0.265 3 L C -1.985 174.641 176.870 -0.408 0.000 0.954 3 L CA -0.693 53.944 54.840 -0.338 0.000 0.844 3 L CB 1.748 43.683 42.059 -0.205 0.000 1.302 3 L HN 0.252 nan 8.230 nan 0.000 0.405 4 I N 5.183 125.610 120.570 -0.239 0.000 2.362 4 I HA 0.549 4.717 4.170 -0.003 0.000 0.289 4 I C -0.448 175.634 176.117 -0.059 0.000 0.994 4 I CA -0.557 60.669 61.300 -0.123 0.000 1.158 4 I CB 1.549 39.537 38.000 -0.020 0.000 1.315 4 I HN 0.660 nan 8.210 nan 0.000 0.451 5 R N 2.905 123.388 120.500 -0.028 0.000 2.764 5 R HA 0.608 4.947 4.340 -0.003 0.000 0.270 5 R C -0.941 175.378 176.300 0.032 0.000 1.014 5 R CA -0.899 55.198 56.100 -0.006 0.000 0.904 5 R CB 1.319 31.608 30.300 -0.017 0.000 1.236 5 R HN 0.540 nan 8.270 nan 0.000 0.466 6 S N 0.612 116.342 115.700 0.049 0.000 2.580 6 S HA 0.528 4.996 4.470 -0.003 0.000 0.274 6 S C 0.626 175.293 174.600 0.112 0.000 1.329 6 S CA -0.520 57.734 58.200 0.090 0.000 1.036 6 S CB 1.232 64.494 63.200 0.103 0.000 0.919 6 S HN 0.803 nan 8.310 nan 0.000 0.515 7 A N 2.235 125.152 122.820 0.161 0.000 2.466 7 A HA 0.520 4.838 4.320 -0.003 0.000 0.238 7 A C 0.949 178.637 177.584 0.174 0.000 1.074 7 A CA 0.060 52.201 52.037 0.173 0.000 0.774 7 A CB -0.475 18.664 19.000 0.232 0.000 1.015 7 A HN 1.203 nan 8.150 nan 0.000 0.498 8 T N -1.423 113.127 114.554 -0.006 0.000 2.905 8 T HA 0.425 4.773 4.350 -0.003 0.000 0.283 8 T C 0.968 175.311 174.700 -0.596 0.000 1.031 8 T CA -0.279 61.633 62.100 -0.313 0.000 1.002 8 T CB 1.259 70.007 68.868 -0.201 0.000 1.200 8 T HN 0.627 nan 8.240 nan 0.000 0.560 9 K N 0.269 120.078 120.400 -0.986 0.000 2.147 9 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 9 K C 1.718 178.192 176.600 -0.211 0.000 1.049 9 K CA 1.488 57.378 56.287 -0.662 0.000 0.936 9 K CB -0.067 32.136 32.500 -0.496 0.000 0.722 9 K HN 0.709 nan 8.250 nan 0.000 0.446 10 E N 0.398 120.497 120.200 -0.168 0.000 2.482 10 E HA -0.124 4.224 4.350 -0.003 0.000 0.196 10 E C 0.414 177.001 176.600 -0.022 0.000 1.047 10 E CA 0.561 56.921 56.400 -0.067 0.000 0.869 10 E CB -0.022 29.645 29.700 -0.056 0.000 0.836 10 E HN 0.338 nan 8.360 nan 0.000 0.520 11 D N 1.359 121.750 120.400 -0.016 0.000 2.336 11 D HA 0.021 4.659 4.640 -0.003 0.000 0.229 11 D C 1.697 178.043 176.300 0.077 0.000 1.061 11 D CA 0.606 54.629 54.000 0.039 0.000 0.875 11 D CB -0.084 40.752 40.800 0.061 0.000 0.904 11 D HN 0.345 nan 8.370 nan 0.000 0.525 12 G N 1.136 109.983 108.800 0.078 0.000 2.514 12 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.217 12 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.217 12 G C 1.532 176.488 174.900 0.094 0.000 1.198 12 G CA 0.518 45.685 45.100 0.113 0.000 0.780 12 G HN 0.205 nan 8.290 nan 0.000 0.565 13 Q N 0.361 120.201 119.800 0.066 0.000 2.124 13 Q HA -0.043 4.295 4.340 -0.003 0.000 0.202 13 Q C 3.004 179.038 176.000 0.057 0.000 0.977 13 Q CA 1.438 57.274 55.803 0.055 0.000 0.850 13 Q CB -0.565 28.198 28.738 0.041 0.000 0.901 13 Q HN 0.477 nan 8.270 nan 0.000 0.429 14 A N 0.859 123.716 122.820 0.062 0.000 1.898 14 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 14 A C 2.160 179.784 177.584 0.066 0.000 1.181 14 A CA 0.967 53.044 52.037 0.067 0.000 0.620 14 A CB -0.599 18.444 19.000 0.073 0.000 0.819 14 A HN 0.283 nan 8.150 nan 0.000 0.442 15 I N -0.179 120.438 120.570 0.077 0.000 2.179 15 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 15 I C 2.973 179.106 176.117 0.026 0.000 1.088 15 I CA 1.059 62.400 61.300 0.069 0.000 1.357 15 I CB -0.351 37.727 38.000 0.131 0.000 1.051 15 I HN 0.347 nan 8.210 nan 0.000 0.409 16 A N 0.834 123.688 122.820 0.057 0.000 1.940 16 A HA -0.224 4.095 4.320 -0.003 0.000 0.219 16 A C 2.389 179.984 177.584 0.019 0.000 1.176 16 A CA 1.618 53.683 52.037 0.046 0.000 0.631 16 A CB -0.588 18.453 19.000 0.069 0.000 0.814 16 A HN 0.331 nan 8.150 nan 0.000 0.446 17 R N -0.744 119.772 120.500 0.026 0.000 2.092 17 R HA 0.007 4.345 4.340 -0.003 0.000 0.231 17 R C 2.037 178.344 176.300 0.011 0.000 1.119 17 R CA 1.350 57.464 56.100 0.022 0.000 0.970 17 R CB -0.426 29.894 30.300 0.034 0.000 0.864 17 R HN 0.513 nan 8.270 nan 0.000 0.440 18 L N -0.063 121.163 121.223 0.005 0.000 2.056 18 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 18 L C 2.338 179.175 176.870 -0.055 0.000 1.078 18 L CA 0.877 55.712 54.840 -0.007 0.000 0.749 18 L CB -0.386 41.677 42.059 0.007 0.000 0.901 18 L HN 0.020 nan 8.230 nan 0.000 0.433 19 V N 0.073 119.910 119.914 -0.128 0.000 2.343 19 V HA -0.324 3.794 4.120 -0.003 0.000 0.247 19 V C 2.438 178.499 176.094 -0.055 0.000 1.051 19 V CA 1.573 63.745 62.300 -0.213 0.000 1.036 19 V CB -0.414 31.158 31.823 -0.417 0.000 0.654 19 V HN 0.375 nan 8.190 nan 0.000 0.451 20 L N -0.138 121.077 121.223 -0.014 0.000 2.103 20 L HA -0.258 4.081 4.340 -0.003 0.000 0.215 20 L C 2.433 179.314 176.870 0.018 0.000 1.080 20 L CA 1.796 56.647 54.840 0.017 0.000 0.764 20 L CB -0.244 41.826 42.059 0.018 0.000 0.890 20 L HN 0.240 nan 8.230 nan 0.000 0.435 21 V N 0.285 120.205 119.914 0.010 0.000 2.261 21 V HA -0.347 3.771 4.120 -0.003 0.000 0.246 21 V C 2.355 178.467 176.094 0.029 0.000 1.047 21 V CA 2.179 64.490 62.300 0.017 0.000 1.015 21 V CB -0.364 31.468 31.823 0.015 0.000 0.642 21 V HN 0.371 nan 8.190 nan 0.000 0.446 22 I N -0.373 120.220 120.570 0.039 0.000 2.145 22 I HA -0.223 3.945 4.170 -0.003 0.000 0.244 22 I C 1.063 177.229 176.117 0.082 0.000 1.075 22 I CA 1.171 62.520 61.300 0.082 0.000 1.332 22 I CB -0.327 37.749 38.000 0.128 0.000 1.033 22 I HN 0.188 nan 8.210 nan 0.000 0.410 23 L N 1.395 122.657 121.223 0.065 0.000 2.439 23 L HA 0.035 4.374 4.340 -0.003 0.000 0.269 23 L C 1.268 178.148 176.870 0.017 0.000 1.179 23 L CA 0.222 55.076 54.840 0.023 0.000 0.828 23 L CB 0.658 42.736 42.059 0.031 0.000 1.106 23 L HN 0.356 nan 8.230 nan 0.000 0.467 24 K N 0.262 120.664 120.400 0.003 0.000 4.099 24 K HA -0.304 4.015 4.320 -0.003 0.000 0.439 24 K C 1.103 177.714 176.600 0.018 0.000 0.387 24 K CA 1.478 57.772 56.287 0.012 0.000 1.916 24 K CB -1.454 31.056 32.500 0.016 0.000 0.702 24 K HN 0.708 nan 8.250 nan 0.000 0.499 25 D N 0.727 121.143 120.400 0.025 0.000 2.178 25 D HA -0.085 4.553 4.640 -0.003 0.000 0.201 25 D C 1.702 178.023 176.300 0.035 0.000 0.980 25 D CA 1.725 55.743 54.000 0.030 0.000 0.842 25 D CB 0.005 40.827 40.800 0.036 0.000 0.948 25 D HN 0.647 nan 8.370 nan 0.000 0.472 26 M N -0.071 119.547 119.600 0.030 0.000 2.506 26 M HA 0.003 4.482 4.480 -0.003 0.000 0.260 26 M C -0.217 176.090 176.300 0.011 0.000 1.104 26 M CA 0.492 55.806 55.300 0.023 0.000 1.112 26 M CB 0.217 32.802 32.600 -0.025 0.000 1.401 26 M HN -0.102 nan 8.290 nan 0.000 0.473 27 E N 0.793 120.998 120.200 0.007 0.000 2.271 27 E HA -0.189 4.160 4.350 -0.003 0.000 0.223 27 E C -0.952 175.643 176.600 -0.008 0.000 1.223 27 E CA -0.264 56.139 56.400 0.006 0.000 0.704 27 E CB -1.804 27.906 29.700 0.016 0.000 1.194 27 E HN 0.195 nan 8.360 nan 0.000 0.375 28 L N 0.686 121.894 121.223 -0.024 0.000 2.455 28 L HA 0.099 4.438 4.340 -0.003 0.000 0.272 28 L C -1.021 175.840 176.870 -0.014 0.000 1.174 28 L CA -1.385 53.430 54.840 -0.042 0.000 0.869 28 L CB 0.408 42.423 42.059 -0.073 0.000 1.130 28 L HN -0.028 nan 8.230 nan 0.000 0.474 29 P HA -0.113 nan 4.420 nan 0.000 0.222 29 P C 1.681 178.993 177.300 0.021 0.000 1.147 29 P CA 0.630 63.733 63.100 0.004 0.000 0.790 29 P CB 0.234 31.934 31.700 0.001 0.000 0.780 30 I N -0.819 119.771 120.570 0.033 0.000 2.530 30 I HA -0.194 3.975 4.170 -0.003 0.000 0.257 30 I C 1.668 177.822 176.117 0.061 0.000 1.179 30 I CA 1.361 62.707 61.300 0.076 0.000 1.440 30 I CB -0.592 37.497 38.000 0.147 0.000 1.087 30 I HN -0.141 nan 8.210 nan 0.000 0.440 31 L N 0.031 121.278 121.223 0.039 0.000 2.376 31 L HA -0.059 4.279 4.340 -0.003 0.000 0.219 31 L C 1.993 178.875 176.870 0.020 0.000 1.133 31 L CA 0.418 55.276 54.840 0.029 0.000 0.816 31 L CB -0.715 41.357 42.059 0.022 0.000 0.933 31 L HN 0.209 nan 8.230 nan 0.000 0.449 32 E N 0.297 120.509 120.200 0.019 0.000 2.358 32 E HA -0.104 4.244 4.350 -0.003 0.000 0.195 32 E C 1.996 178.604 176.600 0.013 0.000 1.010 32 E CA 1.192 57.600 56.400 0.014 0.000 0.856 32 E CB -0.026 29.682 29.700 0.012 0.000 0.795 32 E HN 0.663 nan 8.360 nan 0.000 0.504 33 E N 0.477 120.687 120.200 0.018 0.000 2.434 33 E HA 0.249 4.598 4.350 -0.003 0.000 0.207 33 E C 0.755 177.357 176.600 0.002 0.000 0.929 33 E CA 0.166 56.574 56.400 0.014 0.000 1.001 33 E CB 0.608 30.323 29.700 0.027 0.000 1.016 33 E HN 0.006 nan 8.360 nan 0.000 0.502 34 V N 2.055 121.969 119.914 0.001 0.000 2.656 34 V HA 0.477 4.595 4.120 -0.003 0.000 0.307 34 V C 0.247 176.333 176.094 -0.014 0.000 1.051 34 V CA -0.617 61.669 62.300 -0.022 0.000 0.893 34 V CB 1.839 33.635 31.823 -0.046 0.000 0.999 34 V HN 0.528 nan 8.190 nan 0.000 0.426 35 S N 2.993 118.681 115.700 -0.021 0.000 2.579 35 S HA 0.178 4.647 4.470 -0.003 0.000 0.275 35 S C 0.942 175.536 174.600 -0.011 0.000 1.345 35 S CA -0.191 58.002 58.200 -0.013 0.000 1.031 35 S CB 0.690 63.881 63.200 -0.015 0.000 0.892 35 S HN 0.755 nan 8.310 nan 0.000 0.529 36 E N 1.005 121.203 120.200 -0.004 0.000 2.070 36 E HA -0.271 4.077 4.350 -0.003 0.000 0.197 36 E C 1.901 178.498 176.600 -0.004 0.000 1.004 36 E CA 1.699 58.099 56.400 0.001 0.000 0.805 36 E CB -0.232 29.470 29.700 0.004 0.000 0.744 36 E HN 0.933 nan 8.360 nan 0.000 0.451 37 E N 0.860 121.055 120.200 -0.008 0.000 2.085 37 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 37 E C 2.064 178.650 176.600 -0.025 0.000 0.994 37 E CA 1.377 57.770 56.400 -0.011 0.000 0.801 37 E CB 0.081 29.775 29.700 -0.010 0.000 0.743 37 E HN 0.323 nan 8.360 nan 0.000 0.453 38 Q N -0.376 119.401 119.800 -0.038 0.000 2.123 38 Q HA -0.134 4.204 4.340 -0.003 0.000 0.199 38 Q C 2.119 178.066 176.000 -0.088 0.000 0.966 38 Q CA 1.291 57.050 55.803 -0.074 0.000 0.845 38 Q CB -0.143 28.541 28.738 -0.089 0.000 0.907 38 Q HN 0.244 nan 8.270 nan 0.000 0.439 39 M N 0.890 120.461 119.600 -0.048 0.000 2.108 39 M HA -0.143 4.335 4.480 -0.003 0.000 0.261 39 M C 1.778 178.081 176.300 0.005 0.000 1.066 39 M CA 1.581 56.873 55.300 -0.012 0.000 1.107 39 M CB -0.105 32.513 32.600 0.030 0.000 1.356 39 M HN 0.165 nan 8.290 nan 0.000 0.406 40 I N -0.225 120.346 120.570 0.002 0.000 2.179 40 I HA -0.316 3.853 4.170 -0.003 0.000 0.242 40 I C 1.599 177.718 176.117 0.004 0.000 1.088 40 I CA 1.621 62.929 61.300 0.014 0.000 1.357 40 I CB -0.730 37.278 38.000 0.014 0.000 1.051 40 I HN 0.258 nan 8.210 nan 0.000 0.409 41 D N 0.847 121.230 120.400 -0.028 0.000 2.149 41 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 41 D C 2.274 178.523 176.300 -0.084 0.000 0.990 41 D CA 1.152 55.122 54.000 -0.049 0.000 0.839 41 D CB -0.119 40.637 40.800 -0.074 0.000 0.948 41 D HN 0.251 nan 8.370 nan 0.000 0.460 42 L N -0.117 121.033 121.223 -0.122 0.000 2.005 42 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 42 L C 2.367 179.231 176.870 -0.011 0.000 1.072 42 L CA 0.658 55.412 54.840 -0.143 0.000 0.744 42 L CB -0.442 41.516 42.059 -0.169 0.000 0.895 42 L HN 0.090 nan 8.230 nan 0.000 0.433 43 L N -0.124 121.132 121.223 0.056 0.000 2.021 43 L HA -0.298 4.041 4.340 -0.003 0.000 0.215 43 L C 2.880 179.817 176.870 0.112 0.000 1.074 43 L CA 1.553 56.462 54.840 0.115 0.000 0.760 43 L CB -0.844 41.300 42.059 0.142 0.000 0.889 43 L HN 0.299 nan 8.230 nan 0.000 0.433 44 A N -0.500 122.371 122.820 0.086 0.000 1.902 44 A HA -0.274 4.045 4.320 -0.003 0.000 0.217 44 A C 2.279 179.933 177.584 0.117 0.000 1.181 44 A CA 1.940 54.040 52.037 0.105 0.000 0.623 44 A CB -0.583 18.460 19.000 0.072 0.000 0.818 44 A HN 0.512 nan 8.150 nan 0.000 0.443 45 E N -0.209 120.040 120.200 0.082 0.000 2.110 45 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 45 E C 2.071 178.786 176.600 0.192 0.000 0.988 45 E CA 1.014 57.490 56.400 0.126 0.000 0.804 45 E CB -0.238 29.522 29.700 0.100 0.000 0.745 45 E HN 0.551 nan 8.360 nan 0.000 0.458 46 A N 0.109 122.950 122.820 0.035 0.000 1.969 46 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 46 A C 2.328 179.965 177.584 0.089 0.000 1.169 46 A CA 1.649 53.555 52.037 -0.219 0.000 0.635 46 A CB -0.873 17.573 19.000 -0.923 0.000 0.810 46 A HN 0.304 nan 8.150 nan 0.000 0.445 47 T N 0.154 114.874 114.554 0.278 0.000 2.751 47 T HA -0.189 4.159 4.350 -0.003 0.000 0.268 47 T C 1.893 176.859 174.700 0.443 0.000 1.045 47 T CA 1.679 64.047 62.100 0.448 0.000 1.142 47 T CB -0.329 68.749 68.868 0.350 0.000 0.851 47 T HN 0.614 nan 8.240 nan 0.000 0.474 48 A N -0.536 122.513 122.820 0.382 0.000 2.119 48 A HA 0.149 4.467 4.320 -0.003 0.000 0.216 48 A C 0.294 178.003 177.584 0.208 0.000 1.152 48 A CA 0.246 52.478 52.037 0.324 0.000 0.708 48 A CB -0.322 18.777 19.000 0.164 0.000 0.805 48 A HN 0.508 nan 8.150 nan 0.000 0.460 49 Y N -0.076 120.298 120.300 0.123 0.000 2.436 49 Y HA 0.265 4.814 4.550 -0.003 0.000 0.336 49 Y C -1.406 174.514 175.900 0.033 0.000 1.049 49 Y CA -1.952 56.193 58.100 0.076 0.000 1.294 49 Y CB 0.263 38.765 38.460 0.071 0.000 1.179 49 Y HN 0.123 nan 8.280 nan 0.000 0.520 50 P HA -0.214 nan 4.420 nan 0.000 0.217 50 P C 1.358 178.662 177.300 0.007 0.000 1.151 50 P CA 2.440 65.516 63.100 -0.039 0.000 0.849 50 P CB 0.178 31.865 31.700 -0.021 0.000 0.787 51 T N -6.454 108.148 114.554 0.080 0.000 3.081 51 T HA -0.012 4.336 4.350 -0.003 0.000 0.250 51 T C 0.582 175.304 174.700 0.036 0.000 1.100 51 T CA -0.318 61.804 62.100 0.036 0.000 1.038 51 T CB -0.938 67.949 68.868 0.033 0.000 0.962 51 T HN -0.098 nan 8.240 nan 0.000 0.516 52 Y N 3.051 123.338 120.300 -0.022 0.000 2.597 52 Y HA 0.241 4.790 4.550 -0.002 0.000 0.336 52 Y C 1.832 177.640 175.900 -0.153 0.000 1.216 52 Y CA -1.461 56.595 58.100 -0.074 0.000 1.463 52 Y CB 0.584 39.055 38.460 0.018 0.000 1.303 52 Y HN 0.035 nan 8.280 nan 0.000 0.576 53 R N 2.883 122.777 120.500 -1.009 0.000 2.159 53 R HA -0.265 4.073 4.340 -0.003 0.000 0.252 53 R C 0.134 175.808 176.300 -1.044 0.000 1.144 53 R CA 2.481 57.880 56.100 -1.168 0.000 0.961 53 R CB -0.393 29.028 30.300 -1.465 0.000 0.877 53 R HN 0.771 nan 8.270 nan 0.000 0.444 54 Y N -0.433 119.352 120.300 -0.859 0.000 2.751 54 Y HA 0.360 4.908 4.550 -0.003 0.000 0.289 54 Y C 0.664 176.618 175.900 0.091 0.000 1.110 54 Y CA -0.188 57.775 58.100 -0.228 0.000 1.251 54 Y CB 0.449 38.879 38.460 -0.050 0.000 1.178 54 Y HN 0.104 nan 8.280 nan 0.000 0.540 55 G N -0.246 108.654 108.800 0.167 0.000 2.432 55 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.239 55 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.239 55 G C 0.813 175.803 174.900 0.149 0.000 1.291 55 G CA -0.186 45.050 45.100 0.225 0.000 0.863 55 G HN 0.663 nan 8.290 nan 0.000 0.560 56 Y N -0.071 120.348 120.300 0.198 0.000 2.241 56 Y HA -0.228 4.320 4.550 -0.003 0.000 0.286 56 Y C 2.419 178.398 175.900 0.133 0.000 1.166 56 Y CA 1.854 60.045 58.100 0.152 0.000 1.203 56 Y CB -0.373 38.161 38.460 0.124 0.000 0.977 56 Y HN 0.539 nan 8.280 nan 0.000 0.529 57 Q N 0.368 119.936 119.800 -0.386 0.000 2.437 57 Q HA -0.034 4.304 4.340 -0.003 0.000 0.210 57 Q C 1.649 177.664 176.000 0.025 0.000 0.972 57 Q CA 0.896 56.592 55.803 -0.178 0.000 0.903 57 Q CB -0.066 28.490 28.738 -0.303 0.000 0.967 57 Q HN 0.590 nan 8.270 nan 0.000 0.486 58 R N -0.321 120.215 120.500 0.060 0.000 2.334 58 R HA 0.248 4.586 4.340 -0.003 0.000 0.216 58 R C 0.076 176.492 176.300 0.193 0.000 0.905 58 R CA 0.157 56.336 56.100 0.132 0.000 1.064 58 R CB 0.709 31.052 30.300 0.072 0.000 1.046 58 R HN 0.149 nan 8.270 nan 0.000 0.508 59 I N 1.431 122.113 120.570 0.186 0.000 2.474 59 I HA 0.235 4.404 4.170 -0.003 0.000 0.294 59 I C -0.858 175.362 176.117 0.172 0.000 1.005 59 I CA -1.208 60.209 61.300 0.195 0.000 1.113 59 I CB 2.052 40.177 38.000 0.208 0.000 1.289 59 I HN -0.184 nan 8.210 nan 0.000 0.436 60 L N 7.043 128.359 121.223 0.155 0.000 2.295 60 L HA 0.537 4.876 4.340 -0.003 0.000 0.285 60 L C -0.496 176.447 176.870 0.120 0.000 1.035 60 L CA -0.373 54.538 54.840 0.118 0.000 0.806 60 L CB 1.741 43.854 42.059 0.091 0.000 1.214 60 L HN 0.267 nan 8.230 nan 0.000 0.426 61 V N 4.823 124.797 119.914 0.101 0.000 2.483 61 V HA 0.285 4.403 4.120 -0.003 0.000 0.295 61 V C -1.049 175.110 176.094 0.107 0.000 1.035 61 V CA -0.653 61.708 62.300 0.101 0.000 0.896 61 V CB 1.554 33.419 31.823 0.069 0.000 0.986 61 V HN 0.609 nan 8.190 nan 0.000 0.447 62 Y N 3.655 123.964 120.300 0.014 0.000 2.385 62 Y HA 0.411 4.959 4.550 -0.004 0.000 0.341 62 Y C 0.325 176.206 175.900 -0.031 0.000 0.965 62 Y CA -0.283 57.813 58.100 -0.007 0.000 1.180 62 Y CB 0.967 39.420 38.460 -0.011 0.000 1.139 62 Y HN 0.680 nan 8.280 nan 0.000 0.502 63 E N 5.748 125.747 120.200 -0.336 0.000 2.115 63 E HA 0.098 4.446 4.350 -0.003 0.000 0.282 63 E C -1.289 175.166 176.600 -0.242 0.000 0.987 63 E CA -0.465 55.809 56.400 -0.211 0.000 0.797 63 E CB 0.475 30.065 29.700 -0.183 0.000 1.086 63 E HN 0.677 nan 8.360 nan 0.000 0.397 64 H N 3.106 122.039 119.070 -0.228 0.000 2.505 64 H HA 0.327 4.881 4.556 -0.003 0.000 0.338 64 H C -0.390 174.823 175.328 -0.192 0.000 1.057 64 H CA 0.316 56.234 56.048 -0.215 0.000 1.202 64 H CB 1.462 31.044 29.762 -0.300 0.000 1.466 64 H HN 0.734 nan 8.280 nan 0.000 0.499 65 A N 3.234 125.617 122.820 -0.729 0.000 2.687 65 A HA -0.193 4.126 4.320 -0.003 0.000 0.299 65 A C 1.484 178.945 177.584 -0.204 0.000 1.497 65 A CA 1.486 53.254 52.037 -0.448 0.000 0.751 65 A CB -2.254 16.504 19.000 -0.404 0.000 1.048 65 A HN 1.896 nan 8.150 nan 0.000 0.464 66 G N -1.484 107.211 108.800 -0.174 0.000 2.379 66 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.297 66 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.297 66 G C -0.147 174.717 174.900 -0.061 0.000 1.004 66 G CA 1.629 46.667 45.100 -0.102 0.000 0.921 66 G HN 2.123 nan 8.290 nan 0.000 0.511 67 E N -1.104 119.057 120.200 -0.066 0.000 2.331 67 E HA 0.507 4.855 4.350 -0.003 0.000 0.275 67 E C 0.170 176.760 176.600 -0.016 0.000 0.895 67 E CA -0.989 55.409 56.400 -0.004 0.000 0.753 67 E CB 1.819 31.558 29.700 0.065 0.000 1.216 67 E HN 0.229 nan 8.360 nan 0.000 0.434 68 V N 3.990 123.925 119.914 0.035 0.000 2.441 68 V HA 0.099 4.218 4.120 -0.003 0.000 0.279 68 V C 0.903 177.052 176.094 0.091 0.000 0.990 68 V CA 1.289 63.624 62.300 0.059 0.000 1.116 68 V CB 0.121 31.990 31.823 0.077 0.000 0.977 68 V HN 0.834 nan 8.190 nan 0.000 0.470 69 A N 4.085 126.936 122.820 0.051 0.000 2.140 69 A HA 0.672 4.990 4.320 -0.003 0.000 0.209 69 A C 1.041 178.713 177.584 0.147 0.000 1.181 69 A CA 0.693 52.742 52.037 0.021 0.000 0.824 69 A CB 0.389 19.202 19.000 -0.312 0.000 0.879 69 A HN 1.073 nan 8.150 nan 0.000 0.480 70 G N -0.539 108.344 108.800 0.138 0.000 2.579 70 G HA2 0.518 4.476 3.960 -0.003 0.000 0.292 70 G HA3 0.518 4.476 3.960 -0.003 0.000 0.292 70 G C -1.111 173.864 174.900 0.125 0.000 1.484 70 G CA -0.086 45.081 45.100 0.112 0.000 0.813 70 G HN 0.800 nan 8.290 nan 0.000 0.515 71 I N -1.624 119.007 120.570 0.103 0.000 2.769 71 I HA 0.920 5.089 4.170 -0.003 0.000 0.298 71 I C -0.293 175.886 176.117 0.102 0.000 1.128 71 I CA -1.493 59.874 61.300 0.112 0.000 1.031 71 I CB 2.479 40.546 38.000 0.112 0.000 1.235 71 I HN 0.854 nan 8.210 nan 0.000 0.423 72 A N 5.081 127.971 122.820 0.117 0.000 2.318 72 A HA 0.819 5.138 4.320 -0.003 0.000 0.317 72 A C -0.917 176.760 177.584 0.155 0.000 1.159 72 A CA -0.593 51.513 52.037 0.115 0.000 0.799 72 A CB 1.551 20.619 19.000 0.113 0.000 1.194 72 A HN 0.579 nan 8.150 nan 0.000 0.479 73 V N 1.622 121.609 119.914 0.121 0.000 2.588 73 V HA 0.907 5.025 4.120 -0.003 0.000 0.304 73 V C 0.510 176.521 176.094 -0.139 0.000 1.042 73 V CA 0.246 62.600 62.300 0.091 0.000 0.877 73 V CB 1.490 33.400 31.823 0.144 0.000 0.996 73 V HN 1.501 nan 8.190 nan 0.000 0.425 74 G N 2.989 111.608 108.800 -0.303 0.000 2.550 74 G HA2 0.775 4.733 3.960 -0.003 0.000 0.293 74 G HA3 0.775 4.733 3.960 -0.003 0.000 0.293 74 G C -2.021 172.149 174.900 -1.217 0.000 1.402 74 G CA -0.493 43.852 45.100 -1.259 0.000 0.784 74 G HN 1.051 nan 8.290 nan 0.000 0.482 75 Y N -3.587 115.876 120.300 -1.395 0.000 2.604 75 Y HA 0.674 5.223 4.550 -0.002 0.000 0.331 75 Y C -3.034 172.408 175.900 -0.763 0.000 1.158 75 Y CA -2.944 54.673 58.100 -0.804 0.000 1.056 75 Y CB 0.476 38.691 38.460 -0.408 0.000 1.330 75 Y HN 0.491 nan 8.280 nan 0.000 0.457 76 P HA 0.060 nan 4.420 nan 0.000 0.264 76 P C 0.536 177.872 177.300 0.061 0.000 1.183 76 P CA 1.190 64.290 63.100 0.000 0.000 0.763 76 P CB 0.982 32.727 31.700 0.075 0.000 0.807 77 A N 4.983 127.831 122.820 0.047 0.000 1.948 77 A HA -0.238 4.080 4.320 -0.003 0.000 0.220 77 A C 1.783 179.368 177.584 0.002 0.000 1.177 77 A CA 1.751 53.808 52.037 0.034 0.000 0.636 77 A CB -0.951 18.049 19.000 -0.002 0.000 0.815 77 A HN 0.672 nan 8.150 nan 0.000 0.449 78 E N -0.008 120.192 120.200 0.000 0.000 2.409 78 E HA -0.181 4.168 4.350 -0.003 0.000 0.198 78 E C 0.045 176.613 176.600 -0.053 0.000 1.024 78 E CA 1.273 57.657 56.400 -0.025 0.000 0.861 78 E CB -0.456 29.237 29.700 -0.012 0.000 0.788 78 E HN 0.534 nan 8.360 nan 0.000 0.521 79 D N 1.224 121.587 120.400 -0.062 0.000 2.339 79 D HA -0.019 4.619 4.640 -0.003 0.000 0.217 79 D C 1.435 177.561 176.300 -0.290 0.000 1.050 79 D CA 0.160 54.070 54.000 -0.149 0.000 0.856 79 D CB 0.055 40.762 40.800 -0.155 0.000 0.922 79 D HN 0.381 nan 8.370 nan 0.000 0.518 80 E N 0.430 120.479 120.200 -0.251 0.000 2.265 80 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 80 E C 1.200 177.638 176.600 -0.271 0.000 0.996 80 E CA 0.831 57.030 56.400 -0.334 0.000 0.832 80 E CB 0.301 29.886 29.700 -0.190 0.000 0.756 80 E HN -0.052 nan 8.360 nan 0.000 0.491 81 K N -0.246 120.040 120.400 -0.189 0.000 2.356 81 K HA 0.026 4.345 4.320 -0.003 0.000 0.195 81 K C 1.523 178.042 176.600 -0.136 0.000 1.037 81 K CA 0.275 56.477 56.287 -0.141 0.000 1.014 81 K CB 0.324 32.764 32.500 -0.100 0.000 0.815 81 K HN 0.210 nan 8.250 nan 0.000 0.507 82 I N -2.179 118.295 120.570 -0.160 0.000 3.956 82 I HA 0.149 4.317 4.170 -0.003 0.000 0.333 82 I C 1.181 177.208 176.117 -0.150 0.000 1.302 82 I CA 0.047 61.270 61.300 -0.127 0.000 1.122 82 I CB -0.108 37.837 38.000 -0.092 0.000 1.013 82 I HN -0.049 nan 8.210 nan 0.000 0.405 83 I N -1.543 118.876 120.570 -0.252 0.000 2.617 83 I HA 0.038 4.206 4.170 -0.003 0.000 0.256 83 I C 1.101 177.123 176.117 -0.158 0.000 1.167 83 I CA 1.060 62.168 61.300 -0.321 0.000 1.469 83 I CB -0.502 37.090 38.000 -0.680 0.000 1.098 83 I HN 0.023 nan 8.210 nan 0.000 0.436 84 D N 1.467 121.812 120.400 -0.092 0.000 2.354 84 D HA -0.034 4.604 4.640 -0.003 0.000 0.209 84 D C 1.913 178.229 176.300 0.025 0.000 1.015 84 D CA 0.431 54.464 54.000 0.055 0.000 0.867 84 D CB 0.131 40.955 40.800 0.040 0.000 0.933 84 D HN 0.516 nan 8.370 nan 0.000 0.520 85 E N 1.054 121.235 120.200 -0.031 0.000 2.049 85 E HA -0.186 4.163 4.350 -0.003 0.000 0.198 85 E C -0.679 175.831 176.600 -0.149 0.000 1.007 85 E CA 1.153 57.510 56.400 -0.070 0.000 0.809 85 E CB -1.057 28.610 29.700 -0.054 0.000 0.749 85 E HN 0.248 nan 8.360 nan 0.000 0.450 86 P HA -0.208 nan 4.420 nan 0.000 0.216 86 P C 1.520 178.421 177.300 -0.665 0.000 1.154 86 P CA 1.137 63.842 63.100 -0.658 0.000 0.865 86 P CB -0.023 31.282 31.700 -0.658 0.000 0.789 87 L N -1.017 119.921 121.223 -0.476 0.000 2.093 87 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 87 L C 2.449 179.214 176.870 -0.175 0.000 1.085 87 L CA 1.607 56.241 54.840 -0.344 0.000 0.755 87 L CB -0.297 41.647 42.059 -0.191 0.000 0.904 87 L HN -0.052 nan 8.230 nan 0.000 0.435 88 R N -0.230 120.153 120.500 -0.195 0.000 2.096 88 R HA -0.200 4.138 4.340 -0.003 0.000 0.235 88 R C 1.986 178.282 176.300 -0.007 0.000 1.127 88 R CA 1.481 57.502 56.100 -0.131 0.000 0.968 88 R CB -0.312 29.917 30.300 -0.118 0.000 0.861 88 R HN 0.520 nan 8.270 nan 0.000 0.440 89 E N 0.331 120.493 120.200 -0.063 0.000 2.051 89 E HA -0.152 4.197 4.350 -0.003 0.000 0.192 89 E C 2.124 178.766 176.600 0.069 0.000 0.991 89 E CA 1.355 57.747 56.400 -0.014 0.000 0.799 89 E CB -0.003 29.651 29.700 -0.077 0.000 0.748 89 E HN 0.088 nan 8.360 nan 0.000 0.449 90 V N 0.944 120.884 119.914 0.044 0.000 2.295 90 V HA -0.258 3.861 4.120 -0.003 0.000 0.246 90 V C 2.006 178.284 176.094 0.306 0.000 1.049 90 V CA 1.665 64.075 62.300 0.182 0.000 1.024 90 V CB -0.575 31.292 31.823 0.074 0.000 0.648 90 V HN 0.173 nan 8.190 nan 0.000 0.447 91 F N 0.843 120.806 119.950 0.023 0.000 2.063 91 F HA -0.266 4.259 4.527 -0.003 0.000 0.298 91 F C 2.460 178.303 175.800 0.072 0.000 1.109 91 F CA 2.297 60.326 58.000 0.047 0.000 1.212 91 F CB -0.815 38.188 39.000 0.005 0.000 0.973 91 F HN 0.100 nan 8.300 nan 0.000 0.480 92 K N 0.624 121.163 120.400 0.232 0.000 2.032 92 K HA -0.216 4.102 4.320 -0.003 0.000 0.209 92 K C 2.038 178.681 176.600 0.072 0.000 1.048 92 K CA 1.723 58.084 56.287 0.124 0.000 0.927 92 K CB -0.197 32.355 32.500 0.087 0.000 0.712 92 K HN 0.089 nan 8.250 nan 0.000 0.441 93 K N -0.433 120.010 120.400 0.073 0.000 2.127 93 K HA -0.186 4.133 4.320 -0.003 0.000 0.208 93 K C 1.450 177.923 176.600 -0.211 0.000 1.047 93 K CA 1.474 57.740 56.287 -0.034 0.000 0.927 93 K CB -0.208 32.297 32.500 0.009 0.000 0.716 93 K HN 0.470 nan 8.250 nan 0.000 0.450 94 H N -1.104 117.955 119.070 -0.018 0.000 2.520 94 H HA 0.105 4.660 4.556 -0.003 0.000 0.284 94 H C 0.962 176.251 175.328 -0.065 0.000 1.037 94 H CA 0.622 56.634 56.048 -0.061 0.000 1.168 94 H CB 0.854 30.541 29.762 -0.127 0.000 1.497 94 H HN 0.465 nan 8.280 nan 0.000 0.547 95 G N 1.221 110.031 108.800 0.018 0.000 2.153 95 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.252 95 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.252 95 G C 0.022 174.938 174.900 0.026 0.000 0.994 95 G CA -0.028 45.081 45.100 0.014 0.000 0.698 95 G HN 0.121 nan 8.290 nan 0.000 0.521 96 L N 0.239 121.485 121.223 0.039 0.000 2.375 96 L HA 0.833 5.172 4.340 -0.003 0.000 0.268 96 L C 1.166 178.138 176.870 0.169 0.000 1.058 96 L CA -0.575 54.306 54.840 0.068 0.000 0.803 96 L CB 0.752 42.783 42.059 -0.047 0.000 1.212 96 L HN 0.459 nan 8.230 nan 0.000 0.451 97 A N 0.905 123.827 122.820 0.170 0.000 2.520 97 A HA 0.052 4.370 4.320 -0.003 0.000 0.245 97 A C 1.209 178.892 177.584 0.166 0.000 1.072 97 A CA -0.023 52.096 52.037 0.135 0.000 0.761 97 A CB -0.286 18.767 19.000 0.089 0.000 1.004 97 A HN 0.889 nan 8.150 nan 0.000 0.499 98 E N 1.383 121.641 120.200 0.096 0.000 2.274 98 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 98 E C 0.242 176.817 176.600 -0.041 0.000 0.996 98 E CA 1.145 57.573 56.400 0.046 0.000 0.840 98 E CB 0.140 29.859 29.700 0.032 0.000 0.772 98 E HN 0.850 nan 8.360 nan 0.000 0.491 99 D N 0.667 121.054 120.400 -0.022 0.000 2.561 99 D HA -0.032 4.607 4.640 -0.003 0.000 0.232 99 D C 0.299 176.561 176.300 -0.063 0.000 1.198 99 D CA -0.297 53.675 54.000 -0.048 0.000 0.826 99 D CB -0.077 40.709 40.800 -0.023 0.000 0.992 99 D HN -0.042 nan 8.370 nan 0.000 0.490 100 V N 1.385 121.236 119.914 -0.105 0.000 2.720 100 V HA -0.061 4.057 4.120 -0.003 0.000 0.307 100 V C 0.369 176.381 176.094 -0.137 0.000 1.071 100 V CA -0.133 62.093 62.300 -0.123 0.000 1.199 100 V CB 0.017 31.667 31.823 -0.289 0.000 0.900 100 V HN 0.200 nan 8.190 nan 0.000 0.494 101 R N 6.495 126.938 120.500 -0.095 0.000 2.401 101 R HA 0.402 4.741 4.340 -0.003 0.000 0.299 101 R C -0.146 176.062 176.300 -0.154 0.000 1.064 101 R CA -0.190 55.850 56.100 -0.098 0.000 1.000 101 R CB 0.464 30.721 30.300 -0.070 0.000 0.973 101 R HN 0.711 nan 8.270 nan 0.000 0.438 102 L N 1.498 122.620 121.223 -0.168 0.000 2.879 102 L HA 0.519 4.857 4.340 -0.003 0.000 0.223 102 L C -0.403 176.253 176.870 -0.357 0.000 1.917 102 L CA -0.879 53.791 54.840 -0.283 0.000 2.640 102 L CB 0.244 42.245 42.059 -0.097 0.000 2.523 102 L HN 0.331 nan 8.230 nan 0.000 0.644 103 F N 0.677 120.615 119.950 -0.020 0.000 2.399 103 F HA 0.421 4.947 4.527 -0.002 0.000 0.334 103 F C 0.255 176.033 175.800 -0.036 0.000 1.097 103 F CA -0.638 57.352 58.000 -0.016 0.000 1.076 103 F CB 0.465 39.453 39.000 -0.019 0.000 1.162 103 F HN -0.004 nan 8.300 nan 0.000 0.495 104 I N 2.227 122.885 120.570 0.147 0.000 2.517 104 I HA 0.051 4.219 4.170 -0.003 0.000 0.285 104 I C 0.278 176.424 176.117 0.048 0.000 1.106 104 I CA 0.172 61.513 61.300 0.068 0.000 1.402 104 I CB 0.359 38.384 38.000 0.041 0.000 1.399 104 I HN 0.669 nan 8.210 nan 0.000 0.535 105 E N 6.124 126.322 120.200 -0.004 0.000 2.364 105 E HA 0.125 4.473 4.350 -0.003 0.000 0.270 105 E C -0.342 176.202 176.600 -0.093 0.000 1.398 105 E CA 0.098 56.461 56.400 -0.062 0.000 1.721 105 E CB 0.117 29.766 29.700 -0.085 0.000 1.525 105 E HN 0.567 nan 8.360 nan 0.000 0.446 106 E N 0.913 121.058 120.200 -0.091 0.000 3.385 106 E HA 0.010 4.358 4.350 -0.003 0.000 0.206 106 E C 0.400 176.909 176.600 -0.152 0.000 0.997 106 E CA 0.007 56.342 56.400 -0.108 0.000 1.278 106 E CB 0.461 30.119 29.700 -0.069 0.000 1.165 106 E HN 0.347 nan 8.360 nan 0.000 0.452 107 E N -0.464 119.595 120.200 -0.235 0.000 2.514 107 E HA 0.017 4.366 4.350 -0.003 0.000 0.215 107 E C 0.762 177.075 176.600 -0.479 0.000 0.946 107 E CA 0.066 56.283 56.400 -0.304 0.000 1.038 107 E CB 0.444 29.978 29.700 -0.277 0.000 1.069 107 E HN 0.069 nan 8.360 nan 0.000 0.503 108 T N -0.381 113.855 114.554 -0.530 0.000 2.927 108 T HA 0.564 4.912 4.350 -0.003 0.000 0.281 108 T C 0.067 174.560 174.700 -0.346 0.000 0.998 108 T CA -0.816 60.979 62.100 -0.509 0.000 1.019 108 T CB 1.469 70.076 68.868 -0.436 0.000 1.061 108 T HN 0.067 nan 8.240 nan 0.000 0.518 109 L N 1.723 122.772 121.223 -0.290 0.000 2.334 109 L HA 0.501 4.840 4.340 -0.003 0.000 0.272 109 L C -2.251 174.571 176.870 -0.080 0.000 1.020 109 L CA -2.820 51.890 54.840 -0.217 0.000 0.812 109 L CB 1.862 43.768 42.059 -0.255 0.000 1.264 109 L HN 0.496 nan 8.230 nan 0.000 0.439 110 P HA 0.046 nan 4.420 nan 0.000 0.266 110 P C -0.278 177.029 177.300 0.012 0.000 1.193 110 P CA 0.384 63.470 63.100 -0.023 0.000 0.770 110 P CB 0.227 31.912 31.700 -0.024 0.000 0.836 111 N N -2.428 116.289 118.700 0.029 0.000 2.936 111 N HA -0.223 4.515 4.740 -0.003 0.000 0.236 111 N C 0.039 175.601 175.510 0.086 0.000 0.930 111 N CA 0.995 54.076 53.050 0.051 0.000 0.966 111 N CB -1.137 37.372 38.487 0.037 0.000 1.090 111 N HN 0.683 nan 8.380 nan 0.000 0.592 112 E N 0.233 120.499 120.200 0.110 0.000 2.283 112 E HA 0.197 4.545 4.350 -0.003 0.000 0.271 112 E C -0.688 176.036 176.600 0.207 0.000 1.031 112 E CA -0.830 55.673 56.400 0.172 0.000 0.868 112 E CB 0.874 30.708 29.700 0.224 0.000 1.094 112 E HN 0.276 nan 8.360 nan 0.000 0.401 113 W N 4.019 125.347 121.300 0.047 0.000 2.388 113 W HA 0.197 4.857 4.660 -0.000 0.000 0.308 113 W C -1.159 175.364 176.519 0.007 0.000 1.263 113 W CA -0.651 56.705 57.345 0.018 0.000 1.286 113 W CB 0.356 29.808 29.460 -0.014 0.000 1.294 113 W HN 0.517 nan 8.180 nan 0.000 0.493 114 Y N 7.804 127.798 120.300 -0.510 0.000 2.327 114 Y HA 0.334 4.883 4.550 -0.003 0.000 0.336 114 Y C -0.393 174.983 175.900 -0.873 0.000 1.035 114 Y CA -1.176 56.610 58.100 -0.524 0.000 1.165 114 Y CB 0.781 38.934 38.460 -0.512 0.000 1.181 114 Y HN 0.348 nan 8.280 nan 0.000 0.494 115 L N 7.267 127.853 121.223 -1.062 0.000 2.342 115 L HA 0.151 4.489 4.340 -0.003 0.000 0.285 115 L C 0.734 176.825 176.870 -1.299 0.000 1.095 115 L CA 0.426 54.746 54.840 -0.868 0.000 0.843 115 L CB 0.163 41.997 42.059 -0.376 0.000 1.201 115 L HN 0.883 nan 8.230 nan 0.000 0.445 116 D N 2.297 122.102 120.400 -0.993 0.000 2.110 116 D HA -0.053 4.586 4.640 -0.003 0.000 0.202 116 D C -0.024 176.104 176.300 -0.287 0.000 0.975 116 D CA 0.969 54.620 54.000 -0.583 0.000 0.839 116 D CB 0.691 41.280 40.800 -0.352 0.000 0.996 116 D HN 0.528 nan 8.370 nan 0.000 0.464 117 T N -0.613 113.838 114.554 -0.173 0.000 3.012 117 T HA 0.501 4.850 4.350 -0.003 0.000 0.330 117 T C -1.369 173.323 174.700 -0.013 0.000 1.321 117 T CA -0.629 61.442 62.100 -0.049 0.000 1.067 117 T CB 0.966 69.876 68.868 0.069 0.000 1.235 117 T HN -0.065 nan 8.240 nan 0.000 0.479 118 I N 3.266 123.835 120.570 -0.002 0.000 2.389 118 I HA 0.490 4.658 4.170 -0.003 0.000 0.288 118 I C -0.134 176.004 176.117 0.036 0.000 0.999 118 I CA -0.450 60.866 61.300 0.027 0.000 1.129 118 I CB 1.972 39.987 38.000 0.025 0.000 1.288 118 I HN 0.455 nan 8.210 nan 0.000 0.444 119 S N 5.061 120.787 115.700 0.044 0.000 2.561 119 S HA 0.591 5.060 4.470 -0.003 0.000 0.303 119 S C -0.530 174.100 174.600 0.050 0.000 1.110 119 S CA -0.576 57.649 58.200 0.042 0.000 1.034 119 S CB 2.025 65.246 63.200 0.035 0.000 1.010 119 S HN 0.249 nan 8.310 nan 0.000 0.482 120 V N 3.229 123.171 119.914 0.047 0.000 2.417 120 V HA 0.307 4.425 4.120 -0.003 0.000 0.291 120 V C 0.202 176.352 176.094 0.094 0.000 1.024 120 V CA -1.036 61.304 62.300 0.068 0.000 0.861 120 V CB 1.690 33.537 31.823 0.039 0.000 0.985 120 V HN 0.839 nan 8.190 nan 0.000 0.436 121 D N 4.081 124.578 120.400 0.160 0.000 2.583 121 D HA -0.017 4.621 4.640 -0.003 0.000 0.232 121 D C 1.392 177.742 176.300 0.084 0.000 1.128 121 D CA 1.149 55.250 54.000 0.167 0.000 0.859 121 D CB 1.489 42.493 40.800 0.339 0.000 1.169 121 D HN 0.851 nan 8.370 nan 0.000 0.481 122 E N 4.741 124.945 120.200 0.007 0.000 2.130 122 E HA -0.254 4.094 4.350 -0.003 0.000 0.196 122 E C 2.024 178.549 176.600 -0.125 0.000 0.998 122 E CA 1.565 57.940 56.400 -0.042 0.000 0.806 122 E CB -0.476 29.199 29.700 -0.041 0.000 0.738 122 E HN 0.668 nan 8.360 nan 0.000 0.459 123 R N -1.714 118.630 120.500 -0.261 0.000 2.285 123 R HA 0.037 4.375 4.340 -0.003 0.000 0.213 123 R C 0.399 176.300 176.300 -0.666 0.000 1.068 123 R CA 1.022 56.806 56.100 -0.526 0.000 1.004 123 R CB -0.057 29.763 30.300 -0.800 0.000 0.873 123 R HN 0.489 nan 8.270 nan 0.000 0.467 124 F N 0.165 120.104 119.950 -0.020 0.000 2.850 124 F HA 0.283 4.808 4.527 -0.002 0.000 0.329 124 F C 0.216 175.969 175.800 -0.079 0.000 1.182 124 F CA -0.751 57.212 58.000 -0.062 0.000 1.270 124 F CB 0.213 39.177 39.000 -0.060 0.000 0.979 124 F HN -0.359 nan 8.300 nan 0.000 0.506 125 R N 0.245 120.767 120.500 0.036 0.000 2.539 125 R HA 0.532 4.870 4.340 -0.003 0.000 0.275 125 R C 1.308 177.604 176.300 -0.007 0.000 1.077 125 R CA 0.077 56.182 56.100 0.008 0.000 1.097 125 R CB -0.002 30.290 30.300 -0.012 0.000 1.018 125 R HN 0.472 nan 8.270 nan 0.000 0.483 126 G N 1.108 109.896 108.800 -0.021 0.000 2.141 126 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.242 126 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.242 126 G C 0.389 175.269 174.900 -0.034 0.000 0.982 126 G CA 0.371 45.455 45.100 -0.027 0.000 0.662 126 G HN 0.521 nan 8.290 nan 0.000 0.527 127 M N 0.170 119.740 119.600 -0.049 0.000 2.475 127 M HA 0.434 4.912 4.480 -0.003 0.000 0.283 127 M C 1.785 178.020 176.300 -0.109 0.000 1.165 127 M CA 0.703 55.957 55.300 -0.075 0.000 0.976 127 M CB 0.760 33.297 32.600 -0.105 0.000 1.428 127 M HN 1.099 nan 8.290 nan 0.000 0.495 128 G N 1.019 109.760 108.800 -0.099 0.000 2.184 128 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.264 128 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.264 128 G C 0.719 175.502 174.900 -0.195 0.000 0.975 128 G CA 0.479 45.511 45.100 -0.114 0.000 0.642 128 G HN 0.533 nan 8.290 nan 0.000 0.536 129 I N 0.864 121.268 120.570 -0.276 0.000 2.252 129 I HA -0.014 4.155 4.170 -0.003 0.000 0.245 129 I C 2.986 178.936 176.117 -0.278 0.000 1.102 129 I CA 1.565 62.575 61.300 -0.484 0.000 1.385 129 I CB -0.513 37.176 38.000 -0.519 0.000 1.064 129 I HN 0.258 nan 8.210 nan 0.000 0.414 130 G N -0.152 108.565 108.800 -0.138 0.000 2.422 130 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 130 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 130 G C 1.796 176.679 174.900 -0.027 0.000 1.146 130 G CA 1.149 46.216 45.100 -0.055 0.000 0.769 130 G HN 0.432 nan 8.290 nan 0.000 0.547 131 S N 0.048 115.723 115.700 -0.043 0.000 2.414 131 S HA 0.028 4.497 4.470 -0.003 0.000 0.227 131 S C 2.228 176.826 174.600 -0.003 0.000 1.022 131 S CA 1.337 59.534 58.200 -0.005 0.000 0.958 131 S CB -0.194 62.996 63.200 -0.016 0.000 0.797 131 S HN 0.417 nan 8.310 nan 0.000 0.493 132 K N 0.654 121.025 120.400 -0.048 0.000 2.097 132 K HA 0.103 4.422 4.320 -0.003 0.000 0.205 132 K C 2.048 178.670 176.600 0.036 0.000 1.050 132 K CA 1.131 57.413 56.287 -0.009 0.000 0.938 132 K CB -0.334 32.145 32.500 -0.035 0.000 0.718 132 K HN 0.356 nan 8.250 nan 0.000 0.442 133 L N 0.753 121.987 121.223 0.017 0.000 2.046 133 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 133 L C 2.389 179.288 176.870 0.050 0.000 1.077 133 L CA 0.622 55.498 54.840 0.060 0.000 0.747 133 L CB -0.345 41.747 42.059 0.054 0.000 0.896 133 L HN 0.177 nan 8.230 nan 0.000 0.432 134 L N -0.156 121.098 121.223 0.051 0.000 2.046 134 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 134 L C 1.953 178.869 176.870 0.077 0.000 1.077 134 L CA 1.846 56.731 54.840 0.076 0.000 0.747 134 L CB -0.727 41.396 42.059 0.108 0.000 0.896 134 L HN 0.197 nan 8.230 nan 0.000 0.432 135 D N -0.026 120.411 120.400 0.061 0.000 2.221 135 D HA -0.131 4.508 4.640 -0.003 0.000 0.204 135 D C 2.001 178.308 176.300 0.012 0.000 0.982 135 D CA 1.359 55.385 54.000 0.043 0.000 0.857 135 D CB -0.036 40.786 40.800 0.038 0.000 0.934 135 D HN 0.531 nan 8.370 nan 0.000 0.475 136 A N -0.268 122.557 122.820 0.008 0.000 2.218 136 A HA 0.120 4.438 4.320 -0.003 0.000 0.209 136 A C 2.122 179.658 177.584 -0.081 0.000 1.168 136 A CA -0.007 52.018 52.037 -0.021 0.000 0.804 136 A CB -0.213 18.792 19.000 0.009 0.000 0.834 136 A HN 0.168 nan 8.150 nan 0.000 0.482 137 L N -0.603 120.566 121.223 -0.091 0.000 2.179 137 L HA -0.030 4.309 4.340 -0.003 0.000 0.208 137 L C -0.717 175.981 176.870 -0.288 0.000 1.096 137 L CA 0.689 55.403 54.840 -0.211 0.000 0.779 137 L CB -1.080 40.901 42.059 -0.130 0.000 0.922 137 L HN 0.196 nan 8.230 nan 0.000 0.443 138 P HA -0.193 nan 4.420 nan 0.000 0.216 138 P C 1.091 178.268 177.300 -0.205 0.000 1.153 138 P CA 1.288 64.277 63.100 -0.186 0.000 0.858 138 P CB 0.098 31.721 31.700 -0.128 0.000 0.789 139 E N -0.808 119.287 120.200 -0.176 0.000 2.110 139 E HA -0.122 4.227 4.350 -0.003 0.000 0.193 139 E C 1.961 178.427 176.600 -0.223 0.000 0.988 139 E CA 0.928 57.233 56.400 -0.159 0.000 0.804 139 E CB -1.218 28.415 29.700 -0.111 0.000 0.745 139 E HN 0.062 nan 8.360 nan 0.000 0.458 140 V N 1.298 121.010 119.914 -0.337 0.000 2.261 140 V HA -0.299 3.820 4.120 -0.003 0.000 0.246 140 V C 2.294 177.971 176.094 -0.695 0.000 1.047 140 V CA 1.853 63.851 62.300 -0.503 0.000 1.015 140 V CB -1.042 30.370 31.823 -0.686 0.000 0.642 140 V HN 0.385 nan 8.190 nan 0.000 0.446 141 A N 0.447 122.770 122.820 -0.829 0.000 1.869 141 A HA -0.370 3.948 4.320 -0.003 0.000 0.218 141 A C 2.316 179.763 177.584 -0.230 0.000 1.203 141 A CA 2.836 54.548 52.037 -0.542 0.000 0.638 141 A CB -0.719 18.116 19.000 -0.275 0.000 0.831 141 A HN 0.598 nan 8.150 nan 0.000 0.450 142 K N -0.268 120.022 120.400 -0.184 0.000 2.020 142 K HA -0.147 4.172 4.320 -0.003 0.000 0.212 142 K C 1.910 178.464 176.600 -0.077 0.000 1.050 142 K CA 1.815 58.040 56.287 -0.102 0.000 0.929 142 K CB -0.490 31.953 32.500 -0.095 0.000 0.714 142 K HN 0.361 nan 8.250 nan 0.000 0.443 143 A N 0.019 122.781 122.820 -0.097 0.000 2.272 143 A HA -0.081 4.238 4.320 -0.003 0.000 0.213 143 A C 1.911 179.482 177.584 -0.021 0.000 1.183 143 A CA 1.702 53.705 52.037 -0.056 0.000 0.719 143 A CB -0.448 18.514 19.000 -0.064 0.000 0.771 143 A HN 0.402 nan 8.150 nan 0.000 0.484 144 S N -1.948 113.743 115.700 -0.016 0.000 2.540 144 S HA 0.378 4.847 4.470 -0.003 0.000 0.218 144 S C 1.285 175.931 174.600 0.076 0.000 0.977 144 S CA 0.984 59.228 58.200 0.074 0.000 0.918 144 S CB -0.239 63.073 63.200 0.186 0.000 0.806 144 S HN 1.658 nan 8.310 nan 0.000 0.496 145 G N 1.756 110.577 108.800 0.035 0.000 2.153 145 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.252 145 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.252 145 G C -0.141 174.787 174.900 0.047 0.000 0.994 145 G CA 0.155 45.276 45.100 0.034 0.000 0.698 145 G HN 0.393 nan 8.290 nan 0.000 0.521 146 K N -0.475 119.962 120.400 0.061 0.000 2.123 146 K HA 0.505 4.824 4.320 -0.003 0.000 0.259 146 K C 0.899 177.522 176.600 0.038 0.000 0.960 146 K CA -0.587 55.748 56.287 0.080 0.000 0.872 146 K CB 1.502 34.103 32.500 0.168 0.000 1.079 146 K HN 0.300 nan 8.250 nan 0.000 0.440 147 Q N -0.069 119.752 119.800 0.036 0.000 2.247 147 Q HA 0.250 4.588 4.340 -0.003 0.000 0.211 147 Q C -0.446 175.558 176.000 0.007 0.000 0.861 147 Q CA -0.090 55.719 55.803 0.009 0.000 0.949 147 Q CB 1.285 30.027 28.738 0.008 0.000 1.115 147 Q HN 0.612 nan 8.270 nan 0.000 0.507 148 A N 0.572 123.415 122.820 0.039 0.000 2.449 148 A HA 0.664 4.982 4.320 -0.003 0.000 0.302 148 A C -1.735 175.908 177.584 0.098 0.000 1.048 148 A CA -0.575 51.487 52.037 0.041 0.000 0.708 148 A CB 1.242 20.282 19.000 0.066 0.000 1.274 148 A HN 0.240 nan 8.150 nan 0.000 0.410 149 L N 2.260 123.522 121.223 0.065 0.000 2.333 149 L HA 0.765 5.104 4.340 -0.003 0.000 0.280 149 L C 0.272 177.287 176.870 0.241 0.000 1.004 149 L CA -0.318 54.625 54.840 0.172 0.000 0.820 149 L CB 1.646 43.734 42.059 0.048 0.000 1.247 149 L HN 0.920 nan 8.230 nan 0.000 0.416 150 G N 4.074 113.040 108.800 0.276 0.000 2.630 150 G HA2 0.744 4.702 3.960 -0.003 0.000 0.296 150 G HA3 0.744 4.702 3.960 -0.003 0.000 0.296 150 G C -1.580 173.287 174.900 -0.055 0.000 1.285 150 G CA -0.564 44.655 45.100 0.198 0.000 0.958 150 G HN 0.565 nan 8.290 nan 0.000 0.479 151 L N -2.312 118.687 121.223 -0.374 0.000 2.775 151 L HA 0.672 5.010 4.340 -0.003 0.000 0.263 151 L C -1.417 175.219 176.870 -0.390 0.000 1.017 151 L CA -1.284 53.275 54.840 -0.468 0.000 0.891 151 L CB 1.692 43.319 42.059 -0.720 0.000 1.482 151 L HN 0.349 nan 8.230 nan 0.000 0.410 152 N N 0.312 118.924 118.700 -0.146 0.000 2.321 152 N HA 0.772 5.510 4.740 -0.003 0.000 0.299 152 N C -1.354 174.217 175.510 0.102 0.000 1.048 152 N CA -0.365 52.690 53.050 0.008 0.000 0.836 152 N CB 2.788 41.247 38.487 -0.047 0.000 1.269 152 N HN 0.619 nan 8.380 nan 0.000 0.486 153 V N 0.085 120.166 119.914 0.279 0.000 2.487 153 V HA 0.254 4.373 4.120 -0.003 0.000 0.298 153 V C 0.230 176.575 176.094 0.418 0.000 1.028 153 V CA -1.104 61.412 62.300 0.359 0.000 0.860 153 V CB 2.047 34.061 31.823 0.318 0.000 0.991 153 V HN 0.517 nan 8.190 nan 0.000 0.427 154 D N 2.504 123.081 120.400 0.296 0.000 2.493 154 D HA 0.052 4.690 4.640 -0.003 0.000 0.240 154 D C 1.080 177.443 176.300 0.105 0.000 1.142 154 D CA 0.484 54.404 54.000 -0.132 0.000 0.872 154 D CB 0.578 41.265 40.800 -0.189 0.000 1.173 154 D HN 0.571 nan 8.370 nan 0.000 0.467 155 F N 1.155 121.022 119.950 -0.138 0.000 2.176 155 F HA -0.295 4.230 4.527 -0.003 0.000 0.301 155 F C 1.950 177.720 175.800 -0.050 0.000 1.071 155 F CA 0.921 58.884 58.000 -0.061 0.000 1.289 155 F CB 0.165 39.128 39.000 -0.061 0.000 1.028 155 F HN 0.419 nan 8.300 nan 0.000 0.494 156 D N -1.481 118.995 120.400 0.126 0.000 2.370 156 D HA -0.050 4.588 4.640 -0.003 0.000 0.230 156 D C -0.067 176.246 176.300 0.021 0.000 1.143 156 D CA 0.164 54.196 54.000 0.053 0.000 0.834 156 D CB -0.770 40.052 40.800 0.037 0.000 0.944 156 D HN 0.007 nan 8.370 nan 0.000 0.504 157 N N 0.848 119.567 118.700 0.032 0.000 2.813 157 N HA 0.197 4.936 4.740 -0.003 0.000 0.282 157 N C -2.070 173.435 175.510 -0.008 0.000 1.748 157 N CA -1.676 51.378 53.050 0.007 0.000 0.860 157 N CB 1.401 39.899 38.487 0.019 0.000 1.204 157 N HN -0.049 nan 8.380 nan 0.000 0.490 158 P HA 0.082 nan 4.420 nan 0.000 0.225 158 P C 1.379 178.638 177.300 -0.069 0.000 1.156 158 P CA 0.527 63.605 63.100 -0.037 0.000 0.787 158 P CB 0.265 31.941 31.700 -0.040 0.000 0.802 159 G N 0.792 109.546 108.800 -0.078 0.000 2.418 159 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.217 159 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.217 159 G C 1.705 176.489 174.900 -0.193 0.000 1.158 159 G CA 0.969 46.004 45.100 -0.108 0.000 0.771 159 G HN 0.349 nan 8.290 nan 0.000 0.545 160 A N 0.672 123.351 122.820 -0.236 0.000 1.897 160 A HA 0.053 4.372 4.320 -0.003 0.000 0.215 160 A C 2.305 179.462 177.584 -0.711 0.000 1.181 160 A CA 1.759 53.495 52.037 -0.502 0.000 0.620 160 A CB -0.434 18.364 19.000 -0.336 0.000 0.821 160 A HN 0.376 nan 8.150 nan 0.000 0.443 161 R N -0.551 119.781 120.500 -0.281 0.000 2.081 161 R HA -0.163 4.176 4.340 -0.003 0.000 0.235 161 R C 2.171 178.411 176.300 -0.101 0.000 1.131 161 R CA 1.717 57.758 56.100 -0.098 0.000 0.960 161 R CB -0.177 30.144 30.300 0.033 0.000 0.856 161 R HN 0.230 nan 8.270 nan 0.000 0.436 162 K N 1.245 121.572 120.400 -0.121 0.000 2.063 162 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 162 K C 2.019 178.559 176.600 -0.100 0.000 1.048 162 K CA 1.351 57.590 56.287 -0.080 0.000 0.928 162 K CB -0.644 31.811 32.500 -0.074 0.000 0.713 162 K HN 0.340 nan 8.250 nan 0.000 0.442 163 L N 0.131 121.220 121.223 -0.224 0.000 1.990 163 L HA -0.273 4.065 4.340 -0.003 0.000 0.213 163 L C 2.252 179.072 176.870 -0.083 0.000 1.072 163 L CA 1.871 56.578 54.840 -0.222 0.000 0.755 163 L CB -0.433 41.385 42.059 -0.401 0.000 0.889 163 L HN 0.282 nan 8.230 nan 0.000 0.432 164 Y N -0.636 119.649 120.300 -0.025 0.000 2.200 164 Y HA -0.200 4.347 4.550 -0.004 0.000 0.290 164 Y C 2.711 178.727 175.900 0.192 0.000 1.137 164 Y CA 0.416 58.511 58.100 -0.009 0.000 1.163 164 Y CB -0.603 37.670 38.460 -0.311 0.000 0.988 164 Y HN 0.320 nan 8.280 nan 0.000 0.518 165 A N 0.611 123.586 122.820 0.259 0.000 1.915 165 A HA -0.333 3.986 4.320 -0.003 0.000 0.220 165 A C 2.362 180.038 177.584 0.154 0.000 1.198 165 A CA 2.623 54.775 52.037 0.192 0.000 0.647 165 A CB -1.241 17.821 19.000 0.104 0.000 0.825 165 A HN 0.524 nan 8.150 nan 0.000 0.456 166 S N -1.889 113.881 115.700 0.118 0.000 2.522 166 S HA 0.035 4.504 4.470 -0.003 0.000 0.227 166 S C 1.386 176.048 174.600 0.104 0.000 0.986 166 S CA 1.350 59.599 58.200 0.081 0.000 0.929 166 S CB -0.050 63.176 63.200 0.044 0.000 0.769 166 S HN 0.374 nan 8.310 nan 0.000 0.529 167 K N 0.510 121.019 120.400 0.182 0.000 2.358 167 K HA 0.423 4.742 4.320 -0.003 0.000 0.197 167 K C 1.079 177.757 176.600 0.131 0.000 1.025 167 K CA 0.473 56.874 56.287 0.190 0.000 1.104 167 K CB 0.340 33.038 32.500 0.331 0.000 0.855 167 K HN 0.479 nan 8.250 nan 0.000 0.531 168 G N -0.039 108.832 108.800 0.118 0.000 2.163 168 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.213 168 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.213 168 G C -0.162 174.711 174.900 -0.044 0.000 0.991 168 G CA -0.559 44.543 45.100 0.004 0.000 0.653 168 G HN 0.154 nan 8.290 nan 0.000 0.518 169 F N 1.653 121.636 119.950 0.054 0.000 2.429 169 F HA 0.581 5.108 4.527 -0.001 0.000 0.348 169 F C 0.956 176.792 175.800 0.059 0.000 1.109 169 F CA 0.112 58.143 58.000 0.051 0.000 1.232 169 F CB 0.997 40.035 39.000 0.063 0.000 1.157 169 F HN -0.183 nan 8.300 nan 0.000 0.564 170 K N 1.925 122.460 120.400 0.225 0.000 2.443 170 K HA 0.258 4.577 4.320 -0.003 0.000 0.252 170 K C -1.493 175.209 176.600 0.171 0.000 0.933 170 K CA -1.018 55.362 56.287 0.155 0.000 0.792 170 K CB 1.882 34.438 32.500 0.093 0.000 1.185 170 K HN 0.447 nan 8.250 nan 0.000 0.425 171 D N 1.291 121.782 120.400 0.152 0.000 2.533 171 D HA -0.004 4.635 4.640 -0.003 0.000 0.236 171 D C 0.770 177.160 176.300 0.149 0.000 1.137 171 D CA 0.309 54.403 54.000 0.156 0.000 0.867 171 D CB 0.874 41.751 40.800 0.128 0.000 1.170 171 D HN 0.151 nan 8.370 nan 0.000 0.474 172 V N 1.351 121.373 119.914 0.181 0.000 3.159 172 V HA 0.155 4.273 4.120 -0.003 0.000 0.234 172 V C 0.605 176.786 176.094 0.145 0.000 1.313 172 V CA 0.720 63.118 62.300 0.164 0.000 1.271 172 V CB 0.760 32.707 31.823 0.207 0.000 1.053 172 V HN 0.611 nan 8.190 nan 0.000 0.476 173 T N -0.765 113.897 114.554 0.180 0.000 2.645 173 T HA 0.469 4.818 4.350 -0.003 0.000 0.300 173 T C -1.011 173.805 174.700 0.194 0.000 1.210 173 T CA -0.325 61.859 62.100 0.142 0.000 1.034 173 T CB 2.175 71.084 68.868 0.070 0.000 1.537 173 T HN 0.113 nan 8.240 nan 0.000 0.492 174 T N 1.743 116.393 114.554 0.160 0.000 2.861 174 T HA 0.714 5.062 4.350 -0.003 0.000 0.287 174 T C -0.707 174.044 174.700 0.085 0.000 1.003 174 T CA -0.700 61.503 62.100 0.172 0.000 0.977 174 T CB 0.995 69.990 68.868 0.212 0.000 0.996 174 T HN 0.427 nan 8.240 nan 0.000 0.448 175 M N 1.753 121.395 119.600 0.069 0.000 2.591 175 M HA 0.525 5.003 4.480 -0.003 0.000 0.306 175 M C -0.679 175.644 176.300 0.038 0.000 1.190 175 M CA -0.874 54.457 55.300 0.053 0.000 0.889 175 M CB 2.509 35.151 32.600 0.070 0.000 1.728 175 M HN 0.412 nan 8.290 nan 0.000 0.458 176 T N 1.752 116.327 114.554 0.034 0.000 2.791 176 T HA 0.737 5.086 4.350 -0.003 0.000 0.288 176 T C -0.420 174.335 174.700 0.092 0.000 0.999 176 T CA -0.455 61.669 62.100 0.040 0.000 0.952 176 T CB 0.776 69.634 68.868 -0.017 0.000 0.938 176 T HN 0.583 nan 8.240 nan 0.000 0.444 177 I N 1.010 121.704 120.570 0.207 0.000 2.447 177 I HA 0.727 4.895 4.170 -0.003 0.000 0.287 177 I C 0.825 177.061 176.117 0.199 0.000 1.023 177 I CA -1.177 60.224 61.300 0.169 0.000 1.083 177 I CB 0.750 38.815 38.000 0.109 0.000 1.245 177 I HN 0.769 nan 8.210 nan 0.000 0.434 178 S N 4.165 119.921 115.700 0.093 0.000 3.549 178 S HA -0.040 4.428 4.470 -0.003 0.000 0.366 178 S C 1.753 176.297 174.600 -0.093 0.000 1.012 178 S CA 1.649 59.874 58.200 0.043 0.000 1.141 178 S CB -1.461 61.804 63.200 0.108 0.000 0.910 178 S HN 2.973 nan 8.310 nan 0.000 0.471 179 G N -0.158 108.574 108.800 -0.113 0.000 2.268 179 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.240 179 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.240 179 G C -0.163 174.567 174.900 -0.284 0.000 1.010 179 G CA 0.254 45.216 45.100 -0.229 0.000 0.618 179 G HN 0.759 nan 8.290 nan 0.000 0.516 180 H N 0.593 119.651 119.070 -0.020 0.000 2.580 180 H HA 0.526 5.081 4.556 -0.003 0.000 0.322 180 H C 0.404 175.559 175.328 -0.288 0.000 1.082 180 H CA -0.024 55.926 56.048 -0.164 0.000 1.383 180 H CB 1.151 30.811 29.762 -0.169 0.000 1.450 180 H HN 0.231 nan 8.280 nan 0.000 0.505 181 L N 4.080 125.076 121.223 -0.378 0.000 2.350 181 L HA 0.323 4.661 4.340 -0.003 0.000 0.275 181 L C -0.259 176.023 176.870 -0.979 0.000 1.099 181 L CA -0.611 53.828 54.840 -0.668 0.000 0.808 181 L CB -0.439 41.028 42.059 -0.985 0.000 1.149 181 L HN 0.623 nan 8.230 nan 0.000 0.442 182 Y N -0.233 119.749 120.300 -0.531 0.000 2.512 182 Y HA 0.451 4.999 4.550 -0.003 0.000 0.348 182 Y C 0.444 176.341 175.900 -0.006 0.000 0.990 182 Y CA -1.062 56.930 58.100 -0.179 0.000 1.033 182 Y CB 1.580 40.035 38.460 -0.008 0.000 1.259 182 Y HN 0.547 nan 8.280 nan 0.000 0.461 183 N N 1.742 120.706 118.700 0.440 0.000 2.422 183 N HA 0.027 4.765 4.740 -0.003 0.000 0.264 183 N C -0.982 174.715 175.510 0.312 0.000 1.063 183 N CA -0.205 53.094 53.050 0.416 0.000 0.959 183 N CB 0.675 39.384 38.487 0.370 0.000 1.087 183 N HN 0.657 nan 8.380 nan 0.000 0.483 184 H N 3.492 122.679 119.070 0.195 0.000 2.604 184 H HA 0.303 4.858 4.556 -0.003 0.000 0.306 184 H C -0.605 174.818 175.328 0.159 0.000 1.075 184 H CA -0.000 56.138 56.048 0.151 0.000 1.357 184 H CB 0.767 30.593 29.762 0.107 0.000 1.426 184 H HN 0.429 nan 8.280 nan 0.000 0.470 185 M N 3.933 123.509 119.600 -0.041 0.000 2.528 185 M HA 0.356 4.834 4.480 -0.003 0.000 0.321 185 M C -0.673 175.749 176.300 0.203 0.000 1.153 185 M CA -0.736 54.645 55.300 0.134 0.000 0.951 185 M CB 2.775 35.467 32.600 0.153 0.000 1.705 185 M HN 0.509 nan 8.290 nan 0.000 0.451 186 Q N 1.236 121.206 119.800 0.284 0.000 2.456 186 Q HA 0.582 4.921 4.340 -0.003 0.000 0.283 186 Q C -1.420 174.559 176.000 -0.034 0.000 1.084 186 Q CA -1.053 54.870 55.803 0.200 0.000 0.801 186 Q CB 3.848 32.679 28.738 0.155 0.000 1.434 186 Q HN 0.513 nan 8.270 nan 0.000 0.419 187 K N 1.457 121.648 120.400 -0.348 0.000 2.397 187 K HA 0.306 4.624 4.320 -0.003 0.000 0.253 187 K C -1.052 175.379 176.600 -0.282 0.000 0.932 187 K CA -0.350 55.614 56.287 -0.538 0.000 0.795 187 K CB 1.621 33.362 32.500 -1.265 0.000 1.159 187 K HN 0.537 nan 8.250 nan 0.000 0.424 188 E N 1.692 121.785 120.200 -0.179 0.000 2.383 188 E HA 0.159 4.508 4.350 -0.003 0.000 0.264 188 E C -0.800 175.728 176.600 -0.119 0.000 1.050 188 E CA -0.388 55.948 56.400 -0.108 0.000 0.896 188 E CB 1.502 31.161 29.700 -0.068 0.000 0.982 188 E HN 0.209 nan 8.360 nan 0.000 0.424 189 V N 1.750 121.614 119.914 -0.084 0.000 2.735 189 V HA 0.344 4.462 4.120 -0.003 0.000 0.310 189 V C 0.521 176.579 176.094 -0.058 0.000 1.061 189 V CA -0.527 61.722 62.300 -0.084 0.000 0.913 189 V CB 1.517 33.287 31.823 -0.087 0.000 1.005 189 V HN 0.886 nan 8.190 nan 0.000 0.428 190 E N 0.000 120.165 120.200 -0.058 0.000 2.725 190 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 190 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 190 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440