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 3ki8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVAYVQMNP QILEPDKNYS KAEKLIKEAS KQGAQLVVLP ELFDTGYNFE DATA SEQUENCE TREEVFEIAQ KIPEGETTTF LMDVARDTGV YIVAGTAEKD GDVLYNSAVV DATA SEQUENCE VGPRGFIGKY RKIHLFYREK FFFEPGDLGF RVFDLGFMKV GVMIXFDWFF DATA SEQUENCE PESARTLALK GADVIAHPAN LVMPYAPRAM PIRALENKVY TVTADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS MASETEEEVG VAEIDLSLVR NKRINDLNDI DATA SEQUENCE FKDRREEYYF R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.068 176.094 -0.043 0.000 1.182 2 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 2 V CB 0.000 31.875 31.823 0.086 0.000 1.184 3 K N 3.611 123.995 120.400 -0.027 0.000 2.156 3 K HA 0.785 5.119 4.320 0.023 0.000 0.271 3 K C -0.575 176.008 176.600 -0.029 0.000 0.995 3 K CA -0.466 55.794 56.287 -0.046 0.000 0.890 3 K CB 1.969 34.444 32.500 -0.043 0.000 1.073 3 K HN 0.800 nan 8.250 nan 0.000 0.454 4 V N -1.322 118.558 119.914 -0.057 0.000 3.046 4 V HA 0.976 5.110 4.120 0.023 0.000 0.316 4 V C -0.848 175.210 176.094 -0.061 0.000 1.104 4 V CA -0.881 61.399 62.300 -0.033 0.000 1.006 4 V CB 1.692 33.495 31.823 -0.034 0.000 1.058 4 V HN 0.854 nan 8.190 nan 0.000 0.440 5 A N 1.763 124.553 122.820 -0.050 0.000 2.594 5 A HA 0.866 5.199 4.320 0.023 0.000 0.295 5 A C -1.249 176.298 177.584 -0.061 0.000 1.071 5 A CA -0.677 51.273 52.037 -0.144 0.000 0.685 5 A CB 1.555 20.466 19.000 -0.149 0.000 1.285 5 A HN 1.837 nan 8.150 nan 0.000 0.405 6 Y N -0.538 119.770 120.300 0.013 0.000 2.457 6 Y HA 0.788 5.350 4.550 0.020 0.000 0.333 6 Y C -0.504 175.394 175.900 -0.003 0.000 1.119 6 Y CA -1.456 56.649 58.100 0.008 0.000 1.143 6 Y CB 1.321 39.786 38.460 0.008 0.000 1.230 6 Y HN 0.315 nan 8.280 nan 0.000 0.469 7 V N 3.268 123.315 119.914 0.222 0.000 2.357 7 V HA 0.245 4.378 4.120 0.023 0.000 0.284 7 V C -0.584 175.613 176.094 0.171 0.000 1.018 7 V CA -0.647 61.745 62.300 0.153 0.000 0.841 7 V CB 1.208 33.055 31.823 0.040 0.000 0.991 7 V HN 0.882 nan 8.190 nan 0.000 0.437 8 Q N 6.584 126.496 119.800 0.185 0.000 2.368 8 Q HA 0.738 5.092 4.340 0.023 0.000 0.256 8 Q C -0.591 175.442 176.000 0.055 0.000 0.980 8 Q CA -0.459 55.391 55.803 0.078 0.000 0.887 8 Q CB 1.168 29.935 28.738 0.049 0.000 1.221 8 Q HN 0.878 nan 8.270 nan 0.000 0.458 9 M N 1.304 120.922 119.600 0.031 0.000 2.745 9 M HA 0.605 5.098 4.480 0.023 0.000 0.290 9 M C -1.148 175.159 176.300 0.012 0.000 1.262 9 M CA -1.160 54.163 55.300 0.038 0.000 0.795 9 M CB 1.669 34.307 32.600 0.064 0.000 1.758 9 M HN 0.311 nan 8.290 nan 0.000 0.461 10 N N 1.555 120.268 118.700 0.023 0.000 2.898 10 N HA 0.525 5.279 4.740 0.023 0.000 0.245 10 N C -2.869 172.648 175.510 0.012 0.000 1.185 10 N CA -1.609 51.445 53.050 0.006 0.000 0.879 10 N CB 0.754 39.256 38.487 0.026 0.000 1.157 10 N HN 0.390 nan 8.380 nan 0.000 0.503 11 P HA 0.024 nan 4.420 nan 0.000 0.264 11 P C -0.616 176.680 177.300 -0.006 0.000 1.193 11 P CA 0.179 63.281 63.100 0.005 0.000 0.763 11 P CB 0.467 32.160 31.700 -0.012 0.000 0.810 12 Q N 2.864 122.657 119.800 -0.012 0.000 2.322 12 Q HA 0.287 4.641 4.340 0.023 0.000 0.256 12 Q C 0.321 176.314 176.000 -0.012 0.000 0.960 12 Q CA -0.543 55.255 55.803 -0.007 0.000 0.934 12 Q CB 0.953 29.682 28.738 -0.016 0.000 1.200 12 Q HN 0.546 nan 8.270 nan 0.000 0.435 13 I N 3.776 124.355 120.570 0.015 0.000 2.752 13 I HA -0.197 3.986 4.170 0.023 0.000 0.289 13 I C 0.636 176.777 176.117 0.039 0.000 1.197 13 I CA 0.478 61.801 61.300 0.039 0.000 1.432 13 I CB 0.188 38.215 38.000 0.044 0.000 1.359 13 I HN 0.774 nan 8.210 nan 0.000 0.571 14 L N 5.360 126.621 121.223 0.063 0.000 4.496 14 L HA -0.234 4.119 4.340 0.023 0.000 0.419 14 L C -0.151 176.689 176.870 -0.050 0.000 1.139 14 L CA 0.544 55.396 54.840 0.019 0.000 0.975 14 L CB -1.863 40.215 42.059 0.032 0.000 2.099 14 L HN 0.713 nan 8.230 nan 0.000 0.818 15 E N -0.408 119.741 120.200 -0.086 0.000 3.568 15 E HA 0.200 4.564 4.350 0.023 0.000 0.213 15 E C -1.669 174.783 176.600 -0.247 0.000 1.197 15 E CA -1.583 54.739 56.400 -0.130 0.000 1.126 15 E CB 0.923 30.572 29.700 -0.085 0.000 1.285 15 E HN 0.127 nan 8.360 nan 0.000 0.418 16 P HA -0.184 nan 4.420 nan 0.000 0.216 16 P C 0.788 177.517 177.300 -0.952 0.000 1.150 16 P CA 1.099 63.761 63.100 -0.731 0.000 0.837 16 P CB 0.334 31.611 31.700 -0.705 0.000 0.786 17 D N -0.155 119.947 120.400 -0.496 0.000 2.144 17 D HA -0.134 4.520 4.640 0.023 0.000 0.199 17 D C 1.754 177.940 176.300 -0.190 0.000 0.984 17 D CA 1.116 54.950 54.000 -0.276 0.000 0.834 17 D CB -0.239 40.512 40.800 -0.081 0.000 0.955 17 D HN 0.289 nan 8.370 nan 0.000 0.465 18 K N 0.518 120.817 120.400 -0.169 0.000 2.097 18 K HA -0.064 4.269 4.320 0.023 0.000 0.205 18 K C 1.781 178.331 176.600 -0.082 0.000 1.050 18 K CA 0.653 56.887 56.287 -0.088 0.000 0.938 18 K CB 0.041 32.503 32.500 -0.065 0.000 0.718 18 K HN 0.035 nan 8.250 nan 0.000 0.442 19 N N 0.185 118.778 118.700 -0.178 0.000 2.244 19 N HA -0.126 4.628 4.740 0.023 0.000 0.183 19 N C 1.675 177.231 175.510 0.076 0.000 1.016 19 N CA 1.156 54.165 53.050 -0.067 0.000 0.866 19 N CB -0.236 38.143 38.487 -0.181 0.000 0.980 19 N HN 0.211 nan 8.380 nan 0.000 0.430 20 Y N 1.597 121.786 120.300 -0.184 0.000 2.200 20 Y HA 0.017 4.580 4.550 0.021 0.000 0.290 20 Y C 2.662 178.438 175.900 -0.207 0.000 1.137 20 Y CA 0.211 57.944 58.100 -0.610 0.000 1.163 20 Y CB -0.908 36.977 38.460 -0.958 0.000 0.988 20 Y HN -0.016 nan 8.280 nan 0.000 0.518 21 S N -0.104 115.649 115.700 0.087 0.000 2.359 21 S HA -0.212 4.272 4.470 0.023 0.000 0.224 21 S C 2.068 176.751 174.600 0.138 0.000 1.035 21 S CA 1.733 60.009 58.200 0.127 0.000 1.018 21 S CB -0.242 63.005 63.200 0.077 0.000 0.876 21 S HN 0.248 nan 8.310 nan 0.000 0.448 22 K N 2.250 122.718 120.400 0.113 0.000 2.025 22 K HA 0.130 4.464 4.320 0.023 0.000 0.207 22 K C 2.019 178.701 176.600 0.138 0.000 1.049 22 K CA 1.442 57.794 56.287 0.108 0.000 0.933 22 K CB -0.887 31.666 32.500 0.090 0.000 0.714 22 K HN 0.209 nan 8.250 nan 0.000 0.438 23 A N 0.872 123.808 122.820 0.194 0.000 1.908 23 A HA -0.228 4.105 4.320 0.023 0.000 0.218 23 A C 2.201 179.914 177.584 0.215 0.000 1.181 23 A CA 2.048 54.188 52.037 0.171 0.000 0.627 23 A CB -0.726 18.368 19.000 0.157 0.000 0.818 23 A HN 0.617 nan 8.150 nan 0.000 0.445 24 E N -0.134 120.287 120.200 0.369 0.000 2.077 24 E HA -0.263 4.100 4.350 0.023 0.000 0.193 24 E C 2.088 178.763 176.600 0.126 0.000 0.989 24 E CA 1.587 58.150 56.400 0.271 0.000 0.800 24 E CB -0.165 29.741 29.700 0.343 0.000 0.746 24 E HN 0.639 nan 8.360 nan 0.000 0.452 25 K N 0.334 120.805 120.400 0.119 0.000 2.032 25 K HA -0.171 4.162 4.320 0.023 0.000 0.209 25 K C 2.192 178.821 176.600 0.048 0.000 1.048 25 K CA 1.543 57.872 56.287 0.072 0.000 0.927 25 K CB -0.112 32.429 32.500 0.067 0.000 0.712 25 K HN 0.193 nan 8.250 nan 0.000 0.441 26 L N 0.525 121.779 121.223 0.052 0.000 2.179 26 L HA -0.067 4.286 4.340 0.023 0.000 0.208 26 L C 2.342 179.217 176.870 0.009 0.000 1.096 26 L CA 0.565 55.424 54.840 0.030 0.000 0.779 26 L CB -0.226 41.856 42.059 0.037 0.000 0.922 26 L HN 0.189 nan 8.230 nan 0.000 0.443 27 I N -0.000 120.574 120.570 0.007 0.000 2.226 27 I HA -0.294 3.889 4.170 0.023 0.000 0.245 27 I C 2.468 178.570 176.117 -0.025 0.000 1.100 27 I CA 1.423 62.710 61.300 -0.022 0.000 1.374 27 I CB -0.227 37.745 38.000 -0.046 0.000 1.057 27 I HN 0.176 nan 8.210 nan 0.000 0.413 28 K N 0.337 120.730 120.400 -0.013 0.000 2.097 28 K HA -0.179 4.154 4.320 0.023 0.000 0.206 28 K C 2.071 178.662 176.600 -0.016 0.000 1.049 28 K CA 1.111 57.388 56.287 -0.016 0.000 0.933 28 K CB -0.087 32.410 32.500 -0.004 0.000 0.717 28 K HN 0.224 nan 8.250 nan 0.000 0.442 29 E N 0.647 120.842 120.200 -0.009 0.000 2.051 29 E HA -0.174 4.189 4.350 0.023 0.000 0.192 29 E C 2.071 178.654 176.600 -0.029 0.000 0.991 29 E CA 1.333 57.724 56.400 -0.014 0.000 0.799 29 E CB -0.283 29.413 29.700 -0.007 0.000 0.748 29 E HN 0.321 nan 8.360 nan 0.000 0.449 30 A N 0.930 123.728 122.820 -0.037 0.000 1.902 30 A HA -0.185 4.149 4.320 0.023 0.000 0.217 30 A C 2.423 179.981 177.584 -0.045 0.000 1.181 30 A CA 2.089 54.093 52.037 -0.054 0.000 0.623 30 A CB -0.672 18.293 19.000 -0.059 0.000 0.818 30 A HN 0.274 nan 8.150 nan 0.000 0.443 31 S N -0.346 115.332 115.700 -0.037 0.000 2.382 31 S HA -0.208 4.276 4.470 0.023 0.000 0.228 31 S C 2.112 176.692 174.600 -0.034 0.000 1.027 31 S CA 1.869 60.048 58.200 -0.035 0.000 0.991 31 S CB -0.349 62.828 63.200 -0.039 0.000 0.823 31 S HN 0.627 nan 8.310 nan 0.000 0.469 32 K N 0.286 120.667 120.400 -0.031 0.000 2.147 32 K HA -0.074 4.260 4.320 0.023 0.000 0.205 32 K C 1.922 178.505 176.600 -0.029 0.000 1.049 32 K CA 1.438 57.709 56.287 -0.027 0.000 0.936 32 K CB -0.197 32.290 32.500 -0.021 0.000 0.722 32 K HN 0.494 nan 8.250 nan 0.000 0.446 33 Q N -0.949 118.831 119.800 -0.035 0.000 2.444 33 Q HA 0.053 4.406 4.340 0.023 0.000 0.206 33 Q C 0.613 176.589 176.000 -0.039 0.000 0.948 33 Q CA 0.553 56.333 55.803 -0.038 0.000 0.946 33 Q CB 0.598 29.308 28.738 -0.048 0.000 1.027 33 Q HN 0.659 nan 8.270 nan 0.000 0.513 34 G N 0.183 108.960 108.800 -0.037 0.000 2.163 34 G HA2 -0.231 3.743 3.960 0.023 0.000 0.213 34 G HA3 -0.231 3.743 3.960 0.023 0.000 0.213 34 G C 0.188 175.068 174.900 -0.032 0.000 0.991 34 G CA -0.218 44.861 45.100 -0.035 0.000 0.653 34 G HN 0.483 nan 8.290 nan 0.000 0.518 35 A N 0.020 122.820 122.820 -0.033 0.000 2.498 35 A HA 0.587 4.921 4.320 0.023 0.000 0.239 35 A C 1.316 178.907 177.584 0.012 0.000 1.068 35 A CA 0.951 52.976 52.037 -0.020 0.000 0.766 35 A CB 0.380 19.360 19.000 -0.033 0.000 1.003 35 A HN 0.285 nan 8.150 nan 0.000 0.497 36 Q N 0.127 119.958 119.800 0.051 0.000 2.396 36 Q HA 0.161 4.515 4.340 0.023 0.000 0.220 36 Q C -0.365 175.776 176.000 0.236 0.000 0.900 36 Q CA 0.413 56.294 55.803 0.129 0.000 0.925 36 Q CB 0.253 29.070 28.738 0.132 0.000 1.065 36 Q HN 0.632 nan 8.270 nan 0.000 0.535 37 L N 0.616 121.933 121.223 0.158 0.000 2.362 37 L HA 0.500 4.854 4.340 0.023 0.000 0.275 37 L C -1.345 175.572 176.870 0.077 0.000 0.998 37 L CA -0.789 54.139 54.840 0.148 0.000 0.820 37 L CB 2.071 44.188 42.059 0.096 0.000 1.270 37 L HN -0.286 nan 8.230 nan 0.000 0.415 38 V N 5.604 125.560 119.914 0.070 0.000 2.483 38 V HA 0.563 4.697 4.120 0.023 0.000 0.297 38 V C -0.566 175.554 176.094 0.043 0.000 1.027 38 V CA -0.694 61.625 62.300 0.032 0.000 0.855 38 V CB 1.906 33.729 31.823 0.001 0.000 0.995 38 V HN 0.530 nan 8.190 nan 0.000 0.424 39 V N 6.163 126.114 119.914 0.063 0.000 2.435 39 V HA 0.554 4.688 4.120 0.023 0.000 0.290 39 V C -0.293 175.840 176.094 0.065 0.000 1.030 39 V CA -0.520 61.829 62.300 0.081 0.000 0.881 39 V CB 1.583 33.481 31.823 0.124 0.000 0.983 39 V HN 0.575 nan 8.190 nan 0.000 0.445 40 L N 6.587 127.828 121.223 0.030 0.000 2.331 40 L HA 0.687 5.040 4.340 0.023 0.000 0.268 40 L C -2.330 174.577 176.870 0.063 0.000 1.015 40 L CA -1.935 52.900 54.840 -0.009 0.000 0.807 40 L CB 1.512 43.449 42.059 -0.203 0.000 1.293 40 L HN 0.403 nan 8.230 nan 0.000 0.451 41 P HA 0.077 nan 4.420 nan 0.000 0.273 41 P C -0.890 176.504 177.300 0.155 0.000 1.250 41 P CA -0.581 62.561 63.100 0.070 0.000 0.793 41 P CB 0.370 32.083 31.700 0.022 0.000 1.011 42 E N 1.538 121.807 120.200 0.116 0.000 2.481 42 E HA -0.053 4.311 4.350 0.023 0.000 0.263 42 E C 0.007 176.720 176.600 0.189 0.000 0.992 42 E CA -0.030 56.473 56.400 0.173 0.000 0.938 42 E CB -0.303 29.501 29.700 0.174 0.000 0.933 42 E HN 0.341 nan 8.360 nan 0.000 0.453 43 L N 4.841 126.191 121.223 0.213 0.000 3.739 43 L HA -0.284 4.070 4.340 0.023 0.000 0.442 43 L C 0.870 177.813 176.870 0.121 0.000 1.241 43 L CA 0.296 55.245 54.840 0.182 0.000 0.819 43 L CB -1.868 40.341 42.059 0.249 0.000 1.679 43 L HN 0.650 nan 8.230 nan 0.000 0.889 44 F N 0.142 120.151 119.950 0.098 0.000 2.293 44 F HA -0.097 4.441 4.527 0.018 0.000 0.300 44 F C 1.935 177.761 175.800 0.044 0.000 1.086 44 F CA 1.362 59.398 58.000 0.061 0.000 1.375 44 F CB -0.174 38.879 39.000 0.088 0.000 1.045 44 F HN 0.386 nan 8.300 nan 0.000 0.516 45 D N 0.070 119.882 120.400 -0.980 0.000 2.216 45 D HA -0.091 4.562 4.640 0.023 0.000 0.208 45 D C 1.806 177.866 176.300 -0.401 0.000 0.960 45 D CA 1.662 55.106 54.000 -0.926 0.000 0.861 45 D CB -1.271 39.036 40.800 -0.821 0.000 0.985 45 D HN 0.456 nan 8.370 nan 0.000 0.493 46 T N -3.857 110.605 114.554 -0.154 0.000 3.014 46 T HA 0.463 4.827 4.350 0.023 0.000 0.250 46 T C 1.274 176.055 174.700 0.135 0.000 1.060 46 T CA 0.303 62.424 62.100 0.036 0.000 1.040 46 T CB 0.210 69.207 68.868 0.215 0.000 0.971 46 T HN 0.508 nan 8.240 nan 0.000 0.497 47 G N 0.955 109.796 108.800 0.068 0.000 2.741 47 G HA2 -0.201 3.773 3.960 0.023 0.000 0.222 47 G HA3 -0.201 3.773 3.960 0.023 0.000 0.222 47 G C -0.129 174.757 174.900 -0.024 0.000 1.364 47 G CA 0.180 45.297 45.100 0.028 0.000 0.866 47 G HN 0.533 nan 8.290 nan 0.000 0.555 48 Y N -0.091 119.968 120.300 -0.403 0.000 2.731 48 Y HA 0.389 4.951 4.550 0.019 0.000 0.269 48 Y C 1.550 176.978 175.900 -0.787 0.000 1.156 48 Y CA 0.665 58.493 58.100 -0.454 0.000 1.191 48 Y CB 0.487 38.949 38.460 0.002 0.000 1.382 48 Y HN 0.532 nan 8.280 nan 0.000 0.477 49 N N 1.869 120.433 118.700 -0.227 0.000 3.303 49 N HA 0.116 4.870 4.740 0.023 0.000 0.304 49 N C -1.481 173.886 175.510 -0.238 0.000 1.302 49 N CA -0.110 52.915 53.050 -0.041 0.000 1.213 49 N CB -0.980 37.640 38.487 0.221 0.000 1.481 49 N HN 0.062 nan 8.380 nan 0.000 0.546 50 F N -0.083 119.810 119.950 -0.095 0.000 2.450 50 F HA 0.161 4.700 4.527 0.020 0.000 0.339 50 F C 1.840 177.535 175.800 -0.174 0.000 1.146 50 F CA -0.478 57.320 58.000 -0.337 0.000 1.267 50 F CB 0.695 39.114 39.000 -0.968 0.000 1.178 50 F HN 0.249 nan 8.300 nan 0.000 0.585 51 E N 0.133 120.379 120.200 0.077 0.000 2.330 51 E HA 0.044 4.407 4.350 0.023 0.000 0.200 51 E C 0.138 176.835 176.600 0.162 0.000 0.922 51 E CA 0.579 57.067 56.400 0.146 0.000 0.935 51 E CB 0.126 29.876 29.700 0.083 0.000 0.917 51 E HN 0.610 nan 8.360 nan 0.000 0.491 52 T N -2.405 112.159 114.554 0.016 0.000 2.887 52 T HA 0.430 4.794 4.350 0.023 0.000 0.288 52 T C 0.703 175.328 174.700 -0.125 0.000 1.021 52 T CA -0.740 61.384 62.100 0.040 0.000 1.000 52 T CB 1.888 70.745 68.868 -0.018 0.000 1.034 52 T HN 0.050 nan 8.240 nan 0.000 0.467 53 R N 0.362 120.908 120.500 0.077 0.000 2.120 53 R HA -0.099 4.254 4.340 0.023 0.000 0.234 53 R C 1.605 177.813 176.300 -0.153 0.000 1.123 53 R CA 1.564 57.642 56.100 -0.036 0.000 0.975 53 R CB -0.210 30.142 30.300 0.086 0.000 0.866 53 R HN 0.774 nan 8.270 nan 0.000 0.446 54 E N 0.699 120.837 120.200 -0.103 0.000 2.085 54 E HA -0.244 4.119 4.350 0.023 0.000 0.194 54 E C 1.725 178.272 176.600 -0.088 0.000 0.994 54 E CA 1.993 58.351 56.400 -0.069 0.000 0.801 54 E CB -0.121 29.543 29.700 -0.059 0.000 0.743 54 E HN 0.623 nan 8.360 nan 0.000 0.453 55 E N 0.353 120.462 120.200 -0.152 0.000 2.204 55 E HA -0.140 4.224 4.350 0.023 0.000 0.194 55 E C 2.099 178.541 176.600 -0.264 0.000 0.989 55 E CA 1.217 57.528 56.400 -0.149 0.000 0.824 55 E CB -0.184 29.460 29.700 -0.093 0.000 0.756 55 E HN 0.209 nan 8.360 nan 0.000 0.477 56 V N -0.016 119.592 119.914 -0.510 0.000 2.500 56 V HA -0.089 4.045 4.120 0.023 0.000 0.243 56 V C 1.872 177.762 176.094 -0.340 0.000 1.039 56 V CA 1.002 62.892 62.300 -0.683 0.000 1.053 56 V CB -0.389 30.495 31.823 -1.566 0.000 0.695 56 V HN 0.338 nan 8.190 nan 0.000 0.463 57 F N 2.426 122.162 119.950 -0.357 0.000 2.161 57 F HA -0.206 4.334 4.527 0.022 0.000 0.300 57 F C 2.453 178.162 175.800 -0.153 0.000 1.089 57 F CA 2.368 60.237 58.000 -0.219 0.000 1.282 57 F CB -0.239 38.653 39.000 -0.180 0.000 1.010 57 F HN 0.506 nan 8.300 nan 0.000 0.485 58 E N 0.782 120.973 120.200 -0.014 0.000 2.268 58 E HA -0.207 4.157 4.350 0.023 0.000 0.195 58 E C 1.815 178.331 176.600 -0.140 0.000 0.995 58 E CA 1.770 58.137 56.400 -0.055 0.000 0.836 58 E CB -0.774 28.925 29.700 -0.002 0.000 0.763 58 E HN 0.729 nan 8.360 nan 0.000 0.491 59 I N -2.364 118.105 120.570 -0.169 0.000 4.070 59 I HA 0.388 4.571 4.170 0.023 0.000 0.328 59 I C 1.026 177.047 176.117 -0.161 0.000 1.298 59 I CA -0.494 60.718 61.300 -0.146 0.000 1.173 59 I CB 0.427 38.355 38.000 -0.119 0.000 1.051 59 I HN -0.023 nan 8.210 nan 0.000 0.409 60 A N 2.228 124.915 122.820 -0.222 0.000 2.511 60 A HA 0.325 4.658 4.320 0.023 0.000 0.242 60 A C 0.018 177.509 177.584 -0.155 0.000 1.069 60 A CA 0.090 52.025 52.037 -0.169 0.000 0.763 60 A CB 0.189 19.073 19.000 -0.193 0.000 1.001 60 A HN 0.407 nan 8.150 nan 0.000 0.498 61 Q N 1.216 120.977 119.800 -0.065 0.000 2.222 61 Q HA 0.304 4.658 4.340 0.023 0.000 0.252 61 Q C -0.398 175.585 176.000 -0.028 0.000 0.926 61 Q CA -0.280 55.499 55.803 -0.040 0.000 0.899 61 Q CB 1.531 30.280 28.738 0.018 0.000 1.250 61 Q HN 0.714 nan 8.270 nan 0.000 0.441 62 K N 1.408 121.784 120.400 -0.040 0.000 2.202 62 K HA 0.417 4.751 4.320 0.023 0.000 0.264 62 K C -0.083 176.493 176.600 -0.040 0.000 1.010 62 K CA -0.091 56.178 56.287 -0.030 0.000 0.940 62 K CB 0.650 33.126 32.500 -0.041 0.000 0.983 62 K HN 0.435 nan 8.250 nan 0.000 0.475 63 I N 3.764 124.305 120.570 -0.049 0.000 2.406 63 I HA 0.197 4.381 4.170 0.023 0.000 0.290 63 I C -1.603 174.378 176.117 -0.227 0.000 0.999 63 I CA -1.770 59.450 61.300 -0.133 0.000 1.124 63 I CB 2.043 40.021 38.000 -0.036 0.000 1.289 63 I HN 0.555 nan 8.210 nan 0.000 0.441 64 P HA 0.067 nan 4.420 nan 0.000 0.275 64 P C 0.520 177.640 177.300 -0.299 0.000 1.310 64 P CA 0.244 62.984 63.100 -0.599 0.000 0.904 64 P CB 0.379 31.363 31.700 -1.192 0.000 1.381 65 E N 0.317 120.408 120.200 -0.183 0.000 2.442 65 E HA 0.068 4.431 4.350 0.023 0.000 0.195 65 E C 0.863 177.422 176.600 -0.068 0.000 1.030 65 E CA 0.161 56.496 56.400 -0.109 0.000 0.869 65 E CB -0.441 29.212 29.700 -0.078 0.000 0.857 65 E HN 0.055 nan 8.360 nan 0.000 0.505 66 G N 1.107 109.870 108.800 -0.062 0.000 2.588 66 G HA2 0.054 4.027 3.960 0.023 0.000 0.281 66 G HA3 0.054 4.027 3.960 0.023 0.000 0.281 66 G C 0.420 175.319 174.900 -0.002 0.000 1.236 66 G CA -0.402 44.683 45.100 -0.026 0.000 0.969 66 G HN 0.060 nan 8.290 nan 0.000 0.504 67 E N -0.916 119.300 120.200 0.027 0.000 2.152 67 E HA -0.093 4.271 4.350 0.023 0.000 0.192 67 E C 2.566 179.168 176.600 0.003 0.000 0.983 67 E CA 1.354 57.774 56.400 0.034 0.000 0.818 67 E CB 0.012 29.772 29.700 0.099 0.000 0.758 67 E HN 0.442 nan 8.360 nan 0.000 0.467 68 T N 0.379 114.989 114.554 0.095 0.000 2.812 68 T HA -0.094 4.270 4.350 0.023 0.000 0.264 68 T C 2.016 176.830 174.700 0.189 0.000 1.042 68 T CA 1.440 63.637 62.100 0.161 0.000 1.140 68 T CB -0.267 68.751 68.868 0.250 0.000 0.870 68 T HN 0.143 nan 8.240 nan 0.000 0.445 69 T N 1.859 116.483 114.554 0.117 0.000 2.746 69 T HA -0.108 4.256 4.350 0.023 0.000 0.267 69 T C 2.290 177.018 174.700 0.047 0.000 1.039 69 T CA 1.550 63.706 62.100 0.093 0.000 1.142 69 T CB -0.686 68.179 68.868 -0.005 0.000 0.866 69 T HN 0.369 nan 8.240 nan 0.000 0.444 70 T N 2.019 116.581 114.554 0.014 0.000 2.684 70 T HA -0.098 4.265 4.350 0.023 0.000 0.267 70 T C 1.555 176.242 174.700 -0.021 0.000 1.036 70 T CA 1.401 63.496 62.100 -0.009 0.000 1.148 70 T CB -0.557 68.305 68.868 -0.010 0.000 0.863 70 T HN 0.428 nan 8.240 nan 0.000 0.436 71 F N 1.823 121.662 119.950 -0.185 0.000 2.095 71 F HA -0.066 4.473 4.527 0.021 0.000 0.298 71 F C 1.913 177.645 175.800 -0.113 0.000 1.104 71 F CA 1.247 59.104 58.000 -0.239 0.000 1.232 71 F CB -0.638 38.007 39.000 -0.593 0.000 0.987 71 F HN 0.058 nan 8.300 nan 0.000 0.475 72 L N -0.241 120.840 121.223 -0.237 0.000 2.083 72 L HA -0.253 4.100 4.340 0.023 0.000 0.209 72 L C 2.638 179.353 176.870 -0.258 0.000 1.083 72 L CA 1.567 56.218 54.840 -0.315 0.000 0.752 72 L CB -0.688 41.376 42.059 0.009 0.000 0.899 72 L HN 0.258 nan 8.230 nan 0.000 0.433 73 M N -0.519 119.000 119.600 -0.135 0.000 2.108 73 M HA -0.230 4.264 4.480 0.023 0.000 0.261 73 M C 1.791 177.996 176.300 -0.159 0.000 1.066 73 M CA 1.589 56.825 55.300 -0.106 0.000 1.107 73 M CB -0.508 32.070 32.600 -0.037 0.000 1.356 73 M HN 0.211 nan 8.290 nan 0.000 0.406 74 D N -0.017 120.266 120.400 -0.196 0.000 2.097 74 D HA -0.116 4.538 4.640 0.023 0.000 0.195 74 D C 2.083 178.244 176.300 -0.231 0.000 0.989 74 D CA 1.270 55.161 54.000 -0.182 0.000 0.827 74 D CB -0.321 40.386 40.800 -0.154 0.000 0.966 74 D HN 0.159 nan 8.370 nan 0.000 0.456 75 V N 1.246 120.933 119.914 -0.380 0.000 2.427 75 V HA -0.168 3.966 4.120 0.023 0.000 0.248 75 V C 2.488 178.439 176.094 -0.238 0.000 1.051 75 V CA 1.577 63.674 62.300 -0.339 0.000 1.048 75 V CB -0.769 30.743 31.823 -0.518 0.000 0.666 75 V HN 0.162 nan 8.190 nan 0.000 0.456 76 A N 0.197 122.873 122.820 -0.239 0.000 1.902 76 A HA -0.262 4.072 4.320 0.023 0.000 0.217 76 A C 2.434 179.904 177.584 -0.191 0.000 1.181 76 A CA 2.122 54.036 52.037 -0.206 0.000 0.623 76 A CB -0.564 18.310 19.000 -0.209 0.000 0.818 76 A HN 0.474 nan 8.150 nan 0.000 0.443 77 R N -0.501 119.899 120.500 -0.166 0.000 2.073 77 R HA -0.159 4.195 4.340 0.023 0.000 0.234 77 R C 1.380 177.612 176.300 -0.114 0.000 1.134 77 R CA 1.844 57.864 56.100 -0.133 0.000 0.952 77 R CB -0.346 29.890 30.300 -0.106 0.000 0.850 77 R HN 0.435 nan 8.270 nan 0.000 0.433 78 D N -0.578 119.755 120.400 -0.112 0.000 2.144 78 D HA -0.110 4.544 4.640 0.023 0.000 0.200 78 D C 1.710 177.961 176.300 -0.083 0.000 0.978 78 D CA 1.998 55.946 54.000 -0.087 0.000 0.833 78 D CB -0.067 40.684 40.800 -0.081 0.000 0.961 78 D HN 0.461 nan 8.370 nan 0.000 0.470 79 T N -3.741 110.754 114.554 -0.098 0.000 3.040 79 T HA 0.347 4.711 4.350 0.023 0.000 0.250 79 T C 1.421 176.070 174.700 -0.085 0.000 1.058 79 T CA 0.440 62.490 62.100 -0.082 0.000 0.988 79 T CB 0.548 69.368 68.868 -0.080 0.000 0.993 79 T HN 0.176 nan 8.240 nan 0.000 0.519 80 G N 1.354 110.087 108.800 -0.111 0.000 2.324 80 G HA2 -0.054 3.920 3.960 0.023 0.000 0.292 80 G HA3 -0.054 3.920 3.960 0.023 0.000 0.292 80 G C -0.042 174.786 174.900 -0.120 0.000 1.079 80 G CA 0.214 45.240 45.100 -0.124 0.000 1.026 80 G HN 1.620 nan 8.290 nan 0.000 0.506 81 V N -3.321 116.505 119.914 -0.148 0.000 3.130 81 V HA 0.889 5.023 4.120 0.023 0.000 0.310 81 V C -0.244 175.749 176.094 -0.168 0.000 1.158 81 V CA -2.423 59.838 62.300 -0.065 0.000 1.029 81 V CB 1.564 33.381 31.823 -0.011 0.000 1.057 81 V HN 0.358 nan 8.190 nan 0.000 0.436 82 Y N 1.502 121.816 120.300 0.023 0.000 2.334 82 Y HA 0.782 5.345 4.550 0.022 0.000 0.328 82 Y C 0.257 176.153 175.900 -0.005 0.000 1.130 82 Y CA -0.472 57.641 58.100 0.022 0.000 1.163 82 Y CB 1.689 40.198 38.460 0.081 0.000 1.207 82 Y HN 0.531 nan 8.280 nan 0.000 0.471 83 I N 3.094 123.715 120.570 0.085 0.000 2.545 83 I HA 0.469 4.653 4.170 0.023 0.000 0.292 83 I C -1.228 174.912 176.117 0.038 0.000 1.040 83 I CA -1.082 60.238 61.300 0.034 0.000 1.068 83 I CB 2.029 40.008 38.000 -0.034 0.000 1.251 83 I HN 0.200 nan 8.210 nan 0.000 0.424 84 V N 4.659 124.602 119.914 0.049 0.000 2.444 84 V HA 0.825 4.958 4.120 0.023 0.000 0.294 84 V C -0.191 175.958 176.094 0.091 0.000 1.022 84 V CA -0.394 61.947 62.300 0.067 0.000 0.850 84 V CB 1.458 33.335 31.823 0.089 0.000 0.992 84 V HN 0.846 nan 8.190 nan 0.000 0.426 85 A N 3.426 126.330 122.820 0.140 0.000 2.455 85 A HA 0.861 5.195 4.320 0.023 0.000 0.300 85 A C 0.059 177.833 177.584 0.316 0.000 1.040 85 A CA -0.201 51.952 52.037 0.194 0.000 0.697 85 A CB 1.690 20.782 19.000 0.153 0.000 1.265 85 A HN 1.056 nan 8.150 nan 0.000 0.407 86 G N 0.290 109.302 108.800 0.352 0.000 2.403 86 G HA2 0.528 4.501 3.960 0.023 0.000 0.259 86 G HA3 0.528 4.501 3.960 0.023 0.000 0.259 86 G C -0.149 174.969 174.900 0.364 0.000 1.244 86 G CA 0.497 45.793 45.100 0.326 0.000 0.849 86 G HN 1.107 nan 8.290 nan 0.000 0.532 87 T N -0.233 114.467 114.554 0.243 0.000 2.932 87 T HA 0.582 4.946 4.350 0.023 0.000 0.318 87 T C -0.171 174.618 174.700 0.150 0.000 1.265 87 T CA 0.031 62.234 62.100 0.171 0.000 1.036 87 T CB 1.235 70.224 68.868 0.201 0.000 1.209 87 T HN 1.142 nan 8.240 nan 0.000 0.484 88 A N 3.100 126.013 122.820 0.154 0.000 2.454 88 A HA 0.515 4.849 4.320 0.023 0.000 0.260 88 A C 0.214 177.904 177.584 0.176 0.000 1.106 88 A CA -0.254 51.926 52.037 0.238 0.000 0.780 88 A CB -0.018 19.149 19.000 0.278 0.000 1.044 88 A HN 0.808 nan 8.150 nan 0.000 0.498 89 E N 2.714 123.047 120.200 0.222 0.000 2.133 89 E HA 0.316 4.679 4.350 0.023 0.000 0.274 89 E C -0.427 176.274 176.600 0.168 0.000 0.930 89 E CA -0.579 55.930 56.400 0.182 0.000 0.770 89 E CB 0.676 30.513 29.700 0.228 0.000 1.104 89 E HN 0.595 nan 8.360 nan 0.000 0.403 90 K N 3.833 124.264 120.400 0.051 0.000 2.201 90 K HA 0.127 4.461 4.320 0.023 0.000 0.278 90 K C -1.187 175.454 176.600 0.068 0.000 1.027 90 K CA -0.438 55.839 56.287 -0.016 0.000 0.909 90 K CB 0.870 33.242 32.500 -0.213 0.000 1.062 90 K HN 0.370 nan 8.250 nan 0.000 0.465 91 D N 3.817 124.297 120.400 0.133 0.000 2.336 91 D HA 0.300 4.953 4.640 0.023 0.000 0.248 91 D C 0.416 176.806 176.300 0.150 0.000 1.326 91 D CA 0.685 54.784 54.000 0.165 0.000 0.973 91 D CB 0.756 41.741 40.800 0.308 0.000 1.255 91 D HN 0.818 nan 8.370 nan 0.000 0.558 92 G N 4.319 113.190 108.800 0.117 0.000 2.565 92 G HA2 -0.323 3.651 3.960 0.023 0.000 0.295 92 G HA3 -0.323 3.651 3.960 0.023 0.000 0.295 92 G C 0.510 175.547 174.900 0.228 0.000 1.165 92 G CA 0.440 45.618 45.100 0.130 0.000 0.977 92 G HN 0.509 nan 8.290 nan 0.000 0.546 93 D N 0.368 120.873 120.400 0.175 0.000 2.342 93 D HA 0.443 5.097 4.640 0.023 0.000 0.221 93 D C 0.427 176.798 176.300 0.118 0.000 1.101 93 D CA 0.458 54.543 54.000 0.142 0.000 0.837 93 D CB 0.961 41.736 40.800 -0.041 0.000 0.938 93 D HN 0.339 nan 8.370 nan 0.000 0.508 94 V N 0.646 120.659 119.914 0.164 0.000 2.815 94 V HA 0.471 4.605 4.120 0.023 0.000 0.314 94 V C -0.946 175.176 176.094 0.047 0.000 1.064 94 V CA -0.753 61.561 62.300 0.023 0.000 0.952 94 V CB 2.523 34.273 31.823 -0.122 0.000 1.020 94 V HN -0.091 nan 8.190 nan 0.000 0.439 95 L N 4.792 125.985 121.223 -0.050 0.000 2.346 95 L HA 0.600 4.954 4.340 0.023 0.000 0.274 95 L C -1.484 175.367 176.870 -0.031 0.000 1.007 95 L CA -0.607 54.266 54.840 0.055 0.000 0.818 95 L CB 1.925 44.047 42.059 0.105 0.000 1.284 95 L HN 0.557 nan 8.230 nan 0.000 0.424 96 Y N 0.603 121.103 120.300 0.332 0.000 2.509 96 Y HA 0.315 4.887 4.550 0.037 0.000 0.341 96 Y C 0.322 176.278 175.900 0.093 0.000 1.038 96 Y CA -0.797 57.442 58.100 0.231 0.000 1.089 96 Y CB 1.469 39.970 38.460 0.069 0.000 1.241 96 Y HN 0.438 nan 8.280 nan 0.000 0.468 97 N N 1.512 120.155 118.700 -0.096 0.000 2.500 97 N HA 0.260 5.014 4.740 0.023 0.000 0.236 97 N C -1.383 174.069 175.510 -0.097 0.000 1.022 97 N CA 0.130 52.893 53.050 -0.480 0.000 0.935 97 N CB 0.459 38.449 38.487 -0.829 0.000 1.147 97 N HN 0.621 nan 8.380 nan 0.000 0.512 98 S N 0.913 116.624 115.700 0.019 0.000 2.726 98 S HA 0.904 5.387 4.470 0.023 0.000 0.308 98 S C -0.762 173.943 174.600 0.174 0.000 1.115 98 S CA -0.779 57.465 58.200 0.074 0.000 0.965 98 S CB 1.733 64.992 63.200 0.098 0.000 1.145 98 S HN 0.656 nan 8.310 nan 0.000 0.532 99 A N 0.929 123.888 122.820 0.232 0.000 2.393 99 A HA 0.752 5.086 4.320 0.023 0.000 0.306 99 A C -1.088 176.635 177.584 0.231 0.000 1.050 99 A CA -0.579 51.621 52.037 0.273 0.000 0.724 99 A CB 1.020 20.227 19.000 0.345 0.000 1.248 99 A HN 0.542 nan 8.150 nan 0.000 0.424 100 V N 2.236 122.278 119.914 0.213 0.000 2.532 100 V HA 0.507 4.640 4.120 0.023 0.000 0.295 100 V C -0.311 175.813 176.094 0.051 0.000 1.041 100 V CA -0.380 62.034 62.300 0.190 0.000 0.926 100 V CB 1.700 33.688 31.823 0.274 0.000 0.992 100 V HN 0.663 nan 8.190 nan 0.000 0.457 101 V N 5.597 125.418 119.914 -0.156 0.000 2.448 101 V HA 0.671 4.804 4.120 0.023 0.000 0.295 101 V C -0.232 175.711 176.094 -0.251 0.000 1.025 101 V CA -0.490 61.641 62.300 -0.282 0.000 0.859 101 V CB 1.696 33.096 31.823 -0.704 0.000 0.988 101 V HN 0.754 nan 8.190 nan 0.000 0.431 102 V N 1.968 121.828 119.914 -0.090 0.000 3.102 102 V HA 1.128 5.262 4.120 0.023 0.000 0.312 102 V C 0.067 176.130 176.094 -0.052 0.000 1.135 102 V CA -0.221 62.045 62.300 -0.058 0.000 1.022 102 V CB 1.855 33.678 31.823 0.001 0.000 1.056 102 V HN 0.974 nan 8.190 nan 0.000 0.436 103 G N 0.202 108.925 108.800 -0.129 0.000 2.949 103 G HA2 0.696 4.670 3.960 0.023 0.000 0.285 103 G HA3 0.696 4.670 3.960 0.023 0.000 0.285 103 G C -2.676 171.994 174.900 -0.383 0.000 1.395 103 G CA -1.376 43.453 45.100 -0.451 0.000 0.901 103 G HN 0.516 nan 8.290 nan 0.000 0.519 104 P HA 0.011 nan 4.420 nan 0.000 0.228 104 P C 1.422 178.622 177.300 -0.167 0.000 1.151 104 P CA 0.838 63.762 63.100 -0.293 0.000 0.770 104 P CB 0.243 31.763 31.700 -0.299 0.000 0.786 105 R N -1.855 118.566 120.500 -0.132 0.000 2.365 105 R HA 0.428 4.782 4.340 0.023 0.000 0.223 105 R C 0.946 177.233 176.300 -0.021 0.000 0.899 105 R CA 0.435 56.504 56.100 -0.052 0.000 1.059 105 R CB 0.627 30.920 30.300 -0.013 0.000 1.086 105 R HN 0.180 nan 8.270 nan 0.000 0.522 106 G N 0.721 109.504 108.800 -0.028 0.000 2.362 106 G HA2 -0.081 3.893 3.960 0.023 0.000 0.288 106 G HA3 -0.081 3.893 3.960 0.023 0.000 0.288 106 G C -1.640 173.304 174.900 0.073 0.000 1.305 106 G CA -1.032 44.087 45.100 0.033 0.000 0.910 106 G HN 0.049 nan 8.290 nan 0.000 0.518 107 F N 0.799 120.735 119.950 -0.024 0.000 2.529 107 F HA 0.592 5.137 4.527 0.030 0.000 0.365 107 F C 1.335 177.130 175.800 -0.008 0.000 1.102 107 F CA -0.069 57.918 58.000 -0.021 0.000 1.271 107 F CB 0.438 39.433 39.000 -0.008 0.000 1.120 107 F HN 0.351 nan 8.300 nan 0.000 0.579 108 I N 3.266 123.394 120.570 -0.737 0.000 3.300 108 I HA 0.364 4.548 4.170 0.023 0.000 0.279 108 I C 1.114 176.673 176.117 -0.930 0.000 1.172 108 I CA 0.548 61.474 61.300 -0.624 0.000 1.431 108 I CB 0.048 37.844 38.000 -0.339 0.000 1.240 108 I HN 0.759 nan 8.210 nan 0.000 0.453 109 G N 1.182 109.100 108.800 -1.471 0.000 2.320 109 G HA2 0.343 4.316 3.960 0.023 0.000 0.296 109 G HA3 0.343 4.316 3.960 0.023 0.000 0.296 109 G C -1.853 172.772 174.900 -0.457 0.000 1.306 109 G CA -0.660 43.935 45.100 -0.841 0.000 0.836 109 G HN 0.087 nan 8.290 nan 0.000 0.517 110 K N -1.573 118.885 120.400 0.096 0.000 2.509 110 K HA 0.766 5.099 4.320 0.023 0.000 0.266 110 K C -2.049 174.787 176.600 0.394 0.000 0.987 110 K CA -1.098 55.327 56.287 0.230 0.000 0.868 110 K CB 2.802 35.474 32.500 0.288 0.000 1.421 110 K HN 0.885 nan 8.250 nan 0.000 0.444 111 Y N 0.728 121.154 120.300 0.210 0.000 2.477 111 Y HA 0.499 5.058 4.550 0.016 0.000 0.347 111 Y C -1.484 174.469 175.900 0.088 0.000 0.981 111 Y CA -0.864 57.342 58.100 0.176 0.000 1.033 111 Y CB 2.269 40.880 38.460 0.251 0.000 1.245 111 Y HN 0.660 nan 8.280 nan 0.000 0.455 112 R N 4.566 124.494 120.500 -0.954 0.000 2.393 112 R HA 0.306 4.659 4.340 0.023 0.000 0.315 112 R C -0.942 174.740 176.300 -1.029 0.000 0.952 112 R CA -1.145 54.511 56.100 -0.740 0.000 0.842 112 R CB 1.668 31.666 30.300 -0.504 0.000 1.163 112 R HN 0.641 nan 8.270 nan 0.000 0.450 113 K N 3.630 123.703 120.400 -0.546 0.000 2.473 113 K HA -0.076 4.258 4.320 0.023 0.000 0.277 113 K C 0.973 177.496 176.600 -0.128 0.000 1.052 113 K CA 0.049 56.241 56.287 -0.158 0.000 1.114 113 K CB 0.464 33.024 32.500 0.101 0.000 0.869 113 K HN 0.522 nan 8.250 nan 0.000 0.481 114 I N 3.331 123.849 120.570 -0.085 0.000 2.333 114 I HA -0.144 4.039 4.170 0.023 0.000 0.246 114 I C 0.398 176.328 176.117 -0.312 0.000 1.106 114 I CA 1.129 62.244 61.300 -0.309 0.000 1.411 114 I CB -0.697 36.952 38.000 -0.586 0.000 1.082 114 I HN 0.607 nan 8.210 nan 0.000 0.420 115 H N 1.209 120.336 119.070 0.095 0.000 2.691 115 H HA 0.456 5.024 4.556 0.019 0.000 0.281 115 H C -0.156 175.404 175.328 0.386 0.000 1.121 115 H CA -0.486 55.609 56.048 0.079 0.000 1.254 115 H CB 0.605 30.219 29.762 -0.247 0.000 1.390 115 H HN -0.010 nan 8.280 nan 0.000 0.491 116 L N 2.763 124.222 121.223 0.393 0.000 2.461 116 L HA 0.118 4.472 4.340 0.023 0.000 0.272 116 L C -0.092 177.073 176.870 0.492 0.000 1.197 116 L CA 0.005 55.082 54.840 0.395 0.000 0.836 116 L CB 0.456 42.650 42.059 0.225 0.000 1.105 116 L HN 0.504 nan 8.230 nan 0.000 0.477 117 F N 2.997 123.084 119.950 0.229 0.000 2.444 117 F HA 0.345 4.885 4.527 0.022 0.000 0.342 117 F C 0.342 176.179 175.800 0.062 0.000 1.121 117 F CA -0.215 57.750 58.000 -0.058 0.000 0.997 117 F CB 0.565 39.491 39.000 -0.124 0.000 1.130 117 F HN 0.457 nan 8.300 nan 0.000 0.454 118 Y N 3.592 123.342 120.300 -0.915 0.000 2.877 118 Y HA -0.449 4.114 4.550 0.021 0.000 0.467 118 Y C 1.579 177.198 175.900 -0.468 0.000 1.184 118 Y CA 1.685 59.283 58.100 -0.837 0.000 2.567 118 Y CB -0.608 37.129 38.460 -1.205 0.000 1.217 118 Y HN 0.684 nan 8.280 nan 0.000 0.629 119 R N 0.929 121.191 120.500 -0.396 0.000 2.328 119 R HA -0.069 4.285 4.340 0.023 0.000 0.207 119 R C 1.720 177.902 176.300 -0.196 0.000 1.056 119 R CA 1.082 56.971 56.100 -0.352 0.000 1.016 119 R CB -0.301 30.037 30.300 0.065 0.000 0.872 119 R HN 0.611 nan 8.270 nan 0.000 0.471 120 E N 1.027 121.258 120.200 0.052 0.000 2.171 120 E HA -0.218 4.146 4.350 0.023 0.000 0.197 120 E C 1.386 178.052 176.600 0.110 0.000 0.997 120 E CA 1.138 57.740 56.400 0.336 0.000 0.810 120 E CB 0.027 29.974 29.700 0.411 0.000 0.738 120 E HN 0.305 nan 8.360 nan 0.000 0.467 121 K N -0.066 120.207 120.400 -0.212 0.000 2.280 121 K HA -0.111 4.222 4.320 0.023 0.000 0.202 121 K C 1.394 177.740 176.600 -0.423 0.000 1.047 121 K CA 0.788 56.892 56.287 -0.305 0.000 0.942 121 K CB -0.046 32.193 32.500 -0.435 0.000 0.739 121 K HN 0.115 nan 8.250 nan 0.000 0.457 122 F N -0.861 118.763 119.950 -0.543 0.000 2.615 122 F HA 0.023 4.565 4.527 0.025 0.000 0.297 122 F C 1.277 176.624 175.800 -0.754 0.000 1.124 122 F CA 0.614 58.144 58.000 -0.783 0.000 1.451 122 F CB 0.043 38.310 39.000 -1.221 0.000 1.103 122 F HN -0.068 nan 8.300 nan 0.000 0.569 123 F N -2.827 117.102 119.950 -0.035 0.000 2.699 123 F HA 0.291 4.830 4.527 0.020 0.000 0.295 123 F C 0.224 175.712 175.800 -0.520 0.000 1.052 123 F CA -0.802 56.984 58.000 -0.357 0.000 1.239 123 F CB -0.375 38.276 39.000 -0.582 0.000 1.018 123 F HN -0.384 nan 8.300 nan 0.000 0.627 124 F N 0.716 120.742 119.950 0.127 0.000 2.538 124 F HA 0.470 5.016 4.527 0.032 0.000 0.325 124 F C 0.465 176.230 175.800 -0.057 0.000 1.066 124 F CA -1.432 56.591 58.000 0.038 0.000 0.946 124 F CB 0.839 39.903 39.000 0.107 0.000 1.199 124 F HN -0.337 nan 8.300 nan 0.000 0.473 125 E N 2.200 122.409 120.200 0.015 0.000 2.343 125 E HA 0.263 4.626 4.350 0.023 0.000 0.269 125 E C -2.410 174.254 176.600 0.108 0.000 1.047 125 E CA -1.885 54.477 56.400 -0.063 0.000 0.874 125 E CB 0.663 30.155 29.700 -0.347 0.000 1.033 125 E HN 0.165 nan 8.360 nan 0.000 0.409 126 P HA 0.023 nan 4.420 nan 0.000 0.268 126 P C 0.102 177.496 177.300 0.157 0.000 1.205 126 P CA 0.051 63.212 63.100 0.103 0.000 0.771 126 P CB 0.496 32.214 31.700 0.031 0.000 0.858 127 G N 1.933 110.756 108.800 0.039 0.000 2.614 127 G HA2 0.225 4.199 3.960 0.023 0.000 0.239 127 G HA3 0.225 4.199 3.960 0.023 0.000 0.239 127 G C 0.076 174.886 174.900 -0.150 0.000 1.240 127 G CA -0.314 44.727 45.100 -0.100 0.000 0.842 127 G HN 0.610 nan 8.290 nan 0.000 0.584 128 D N -0.363 119.902 120.400 -0.224 0.000 2.594 128 D HA -0.002 4.652 4.640 0.023 0.000 0.256 128 D C 1.224 177.427 176.300 -0.163 0.000 1.393 128 D CA -0.144 53.763 54.000 -0.155 0.000 0.797 128 D CB -0.348 40.403 40.800 -0.083 0.000 1.110 128 D HN 0.352 nan 8.370 nan 0.000 0.495 129 L N -0.011 121.092 121.223 -0.201 0.000 2.693 129 L HA 0.480 4.833 4.340 0.023 0.000 0.235 129 L C 1.273 178.082 176.870 -0.101 0.000 1.127 129 L CA 0.135 54.901 54.840 -0.124 0.000 0.914 129 L CB 0.028 42.033 42.059 -0.090 0.000 1.193 129 L HN 0.243 nan 8.230 nan 0.000 0.502 130 G N 0.937 109.626 108.800 -0.185 0.000 2.698 130 G HA2 -0.293 3.681 3.960 0.023 0.000 0.233 130 G HA3 -0.293 3.681 3.960 0.023 0.000 0.233 130 G C -0.562 174.211 174.900 -0.212 0.000 1.352 130 G CA -0.540 44.424 45.100 -0.226 0.000 0.879 130 G HN 0.064 nan 8.290 nan 0.000 0.567 131 F N 1.542 121.561 119.950 0.117 0.000 2.350 131 F HA 0.554 5.004 4.527 -0.128 0.000 0.365 131 F C 1.364 177.127 175.800 -0.062 0.000 1.122 131 F CA -0.443 57.578 58.000 0.035 0.000 1.139 131 F CB 1.188 40.176 39.000 -0.019 0.000 1.220 131 F HN 0.303 nan 8.300 nan 0.000 0.499 132 R N 2.067 122.582 120.500 0.025 0.000 2.428 132 R HA 0.694 5.048 4.340 0.023 0.000 0.294 132 R C -1.125 174.906 176.300 -0.447 0.000 1.000 132 R CA -0.930 55.009 56.100 -0.269 0.000 0.960 132 R CB 2.044 32.080 30.300 -0.439 0.000 1.076 132 R HN 0.332 nan 8.270 nan 0.000 0.475 133 V N 4.217 123.825 119.914 -0.510 0.000 2.448 133 V HA 0.364 4.497 4.120 0.023 0.000 0.295 133 V C -0.893 174.879 176.094 -0.537 0.000 1.025 133 V CA -0.654 61.414 62.300 -0.387 0.000 0.859 133 V CB 1.224 32.945 31.823 -0.169 0.000 0.988 133 V HN 0.521 nan 8.190 nan 0.000 0.431 134 F N 2.636 122.563 119.950 -0.038 0.000 2.405 134 F HA 0.412 5.039 4.527 0.167 0.000 0.355 134 F C 0.430 176.172 175.800 -0.096 0.000 1.121 134 F CA -0.725 57.240 58.000 -0.058 0.000 1.112 134 F CB 1.017 39.982 39.000 -0.058 0.000 1.126 134 F HN 0.406 nan 8.300 nan 0.000 0.481 135 D N 4.313 124.742 120.400 0.048 0.000 2.339 135 D HA 0.209 4.863 4.640 0.023 0.000 0.241 135 D C 0.437 176.709 176.300 -0.046 0.000 1.183 135 D CA -0.007 53.974 54.000 -0.032 0.000 0.859 135 D CB 0.857 41.641 40.800 -0.026 0.000 1.067 135 D HN 0.550 nan 8.370 nan 0.000 0.484 136 L N 3.068 124.179 121.223 -0.185 0.000 2.592 136 L HA 0.267 4.621 4.340 0.023 0.000 0.227 136 L C 1.892 178.707 176.870 -0.091 0.000 1.127 136 L CA 0.217 54.920 54.840 -0.228 0.000 0.884 136 L CB -0.249 41.394 42.059 -0.694 0.000 1.065 136 L HN 0.731 nan 8.230 nan 0.000 0.457 137 G N 1.793 110.545 108.800 -0.081 0.000 3.909 137 G HA2 -0.444 3.529 3.960 0.023 0.000 0.218 137 G HA3 -0.444 3.529 3.960 0.023 0.000 0.218 137 G C 0.743 175.660 174.900 0.028 0.000 1.404 137 G CA 0.687 45.801 45.100 0.024 0.000 0.905 137 G HN 0.379 nan 8.290 nan 0.000 0.589 138 F N 1.732 121.638 119.950 -0.072 0.000 2.558 138 F HA 0.637 5.185 4.527 0.035 0.000 0.298 138 F C 1.008 176.762 175.800 -0.077 0.000 1.119 138 F CA 0.922 58.880 58.000 -0.069 0.000 1.451 138 F CB -0.095 38.861 39.000 -0.073 0.000 1.091 138 F HN 0.680 nan 8.300 nan 0.000 0.563 139 M N -0.605 118.535 119.600 -0.767 0.000 2.732 139 M HA 0.517 5.010 4.480 0.023 0.000 0.272 139 M C -1.945 174.085 176.300 -0.450 0.000 1.203 139 M CA -0.953 54.015 55.300 -0.553 0.000 0.841 139 M CB 2.325 34.533 32.600 -0.654 0.000 1.685 139 M HN -0.182 nan 8.290 nan 0.000 0.492 140 K N 1.419 121.669 120.400 -0.250 0.000 2.244 140 K HA 0.748 5.081 4.320 0.023 0.000 0.260 140 K C -1.483 175.052 176.600 -0.108 0.000 0.951 140 K CA -0.886 55.308 56.287 -0.155 0.000 0.826 140 K CB 2.758 35.206 32.500 -0.087 0.000 1.108 140 K HN 0.503 nan 8.250 nan 0.000 0.433 141 V N 2.170 122.055 119.914 -0.047 0.000 2.378 141 V HA 0.418 4.552 4.120 0.023 0.000 0.288 141 V C 0.348 176.505 176.094 0.106 0.000 1.016 141 V CA -0.922 61.393 62.300 0.025 0.000 0.840 141 V CB 1.560 33.403 31.823 0.032 0.000 0.994 141 V HN 0.934 nan 8.190 nan 0.000 0.431 142 G N 3.321 112.159 108.800 0.064 0.000 2.448 142 G HA2 0.586 4.560 3.960 0.023 0.000 0.285 142 G HA3 0.586 4.560 3.960 0.023 0.000 0.285 142 G C -0.881 174.078 174.900 0.099 0.000 1.176 142 G CA -0.375 44.756 45.100 0.052 0.000 0.852 142 G HN 0.566 nan 8.290 nan 0.000 0.530 143 V N 2.709 122.667 119.914 0.074 0.000 2.588 143 V HA 0.679 4.813 4.120 0.023 0.000 0.304 143 V C 0.237 176.178 176.094 -0.255 0.000 1.042 143 V CA -0.557 61.764 62.300 0.035 0.000 0.877 143 V CB 1.246 33.184 31.823 0.190 0.000 0.996 143 V HN 0.981 nan 8.190 nan 0.000 0.425 144 M N 4.391 123.951 119.600 -0.067 0.000 2.631 144 M HA 0.821 5.315 4.480 0.023 0.000 0.288 144 M C -1.750 174.793 176.300 0.404 0.000 1.260 144 M CA -0.630 54.662 55.300 -0.013 0.000 0.842 144 M CB 2.652 35.307 32.600 0.092 0.000 1.743 144 M HN 0.380 nan 8.290 nan 0.000 0.461 148 D N 1.942 122.601 120.400 0.432 0.000 2.228 148 D HA -0.219 4.435 4.640 0.023 0.000 0.203 148 D C 2.280 178.663 176.300 0.139 0.000 0.988 148 D CA 1.929 56.155 54.000 0.377 0.000 0.864 148 D CB -0.616 40.510 40.800 0.543 0.000 0.928 148 D HN 0.698 nan 8.370 nan 0.000 0.469 149 W N 0.288 121.659 121.300 0.118 0.000 2.350 149 W HA -0.191 4.479 4.660 0.015 0.000 0.289 149 W C 1.715 178.192 176.519 -0.070 0.000 1.215 149 W CA 0.044 57.360 57.345 -0.047 0.000 1.236 149 W CB -1.348 28.121 29.460 0.014 0.000 1.130 149 W HN -0.084 nan 8.180 nan 0.000 0.541 150 F N 1.275 120.400 119.950 -1.376 0.000 2.293 150 F HA 0.071 4.608 4.527 0.018 0.000 0.300 150 F C 0.468 175.543 175.800 -1.208 0.000 1.086 150 F CA 0.731 57.648 58.000 -1.805 0.000 1.375 150 F CB -0.463 37.305 39.000 -2.052 0.000 1.045 150 F HN -0.347 nan 8.300 nan 0.000 0.516 151 F N 2.173 121.744 119.950 -0.631 0.000 2.390 151 F HA 0.298 4.840 4.527 0.026 0.000 0.361 151 F C -1.369 174.219 175.800 -0.353 0.000 1.124 151 F CA -2.559 55.139 58.000 -0.504 0.000 1.149 151 F CB 0.261 38.858 39.000 -0.671 0.000 1.160 151 F HN -0.191 nan 8.300 nan 0.000 0.501 152 P HA -0.169 nan 4.420 nan 0.000 0.221 152 P C 0.802 178.050 177.300 -0.086 0.000 1.145 152 P CA 1.255 64.281 63.100 -0.124 0.000 0.795 152 P CB 0.255 31.884 31.700 -0.118 0.000 0.775 153 E N -0.256 119.925 120.200 -0.032 0.000 2.265 153 E HA -0.102 4.262 4.350 0.023 0.000 0.196 153 E C 2.122 178.580 176.600 -0.235 0.000 0.996 153 E CA 1.147 57.532 56.400 -0.026 0.000 0.832 153 E CB -0.630 29.131 29.700 0.102 0.000 0.756 153 E HN 0.262 nan 8.360 nan 0.000 0.491 154 S N 0.633 116.123 115.700 -0.350 0.000 2.338 154 S HA -0.144 4.339 4.470 0.023 0.000 0.218 154 S C 2.174 176.370 174.600 -0.673 0.000 1.032 154 S CA 0.994 58.631 58.200 -0.938 0.000 0.999 154 S CB -0.476 62.411 63.200 -0.522 0.000 0.905 154 S HN 0.430 nan 8.310 nan 0.000 0.439 155 A N 1.973 124.594 122.820 -0.331 0.000 1.902 155 A HA -0.140 4.194 4.320 0.023 0.000 0.217 155 A C 2.072 179.560 177.584 -0.159 0.000 1.181 155 A CA 1.985 53.897 52.037 -0.207 0.000 0.623 155 A CB -0.601 18.327 19.000 -0.120 0.000 0.818 155 A HN 0.350 nan 8.150 nan 0.000 0.443 156 R N -0.136 120.275 120.500 -0.147 0.000 2.083 156 R HA -0.108 4.246 4.340 0.023 0.000 0.237 156 R C 2.066 178.281 176.300 -0.141 0.000 1.137 156 R CA 2.628 58.665 56.100 -0.106 0.000 0.951 156 R CB -1.395 28.850 30.300 -0.091 0.000 0.851 156 R HN 0.442 nan 8.270 nan 0.000 0.434 157 T N 1.116 115.556 114.554 -0.190 0.000 2.746 157 T HA -0.089 4.274 4.350 0.023 0.000 0.267 157 T C 1.729 176.371 174.700 -0.097 0.000 1.039 157 T CA 1.613 63.633 62.100 -0.132 0.000 1.142 157 T CB -0.187 68.619 68.868 -0.105 0.000 0.866 157 T HN 0.156 nan 8.240 nan 0.000 0.444 158 L N 0.688 121.835 121.223 -0.125 0.000 2.056 158 L HA -0.048 4.306 4.340 0.023 0.000 0.207 158 L C 3.070 179.930 176.870 -0.017 0.000 1.078 158 L CA 1.221 56.025 54.840 -0.060 0.000 0.749 158 L CB -0.692 41.325 42.059 -0.071 0.000 0.901 158 L HN 0.231 nan 8.230 nan 0.000 0.433 159 A N 0.111 122.936 122.820 0.008 0.000 1.933 159 A HA -0.138 4.196 4.320 0.023 0.000 0.218 159 A C 2.236 179.934 177.584 0.190 0.000 1.175 159 A CA 1.293 53.415 52.037 0.143 0.000 0.628 159 A CB -0.689 18.452 19.000 0.234 0.000 0.814 159 A HN 0.366 nan 8.150 nan 0.000 0.444 160 L N -0.978 120.188 121.223 -0.094 0.000 2.265 160 L HA -0.124 4.229 4.340 0.023 0.000 0.215 160 L C 1.844 178.658 176.870 -0.092 0.000 1.117 160 L CA 1.200 55.838 54.840 -0.337 0.000 0.782 160 L CB -0.233 41.578 42.059 -0.412 0.000 0.914 160 L HN 0.308 nan 8.230 nan 0.000 0.441 161 K N -0.138 120.241 120.400 -0.035 0.000 2.437 161 K HA 0.186 4.520 4.320 0.023 0.000 0.198 161 K C 1.025 177.630 176.600 0.009 0.000 1.024 161 K CA 0.523 56.797 56.287 -0.021 0.000 1.148 161 K CB 0.440 32.914 32.500 -0.043 0.000 0.860 161 K HN 0.331 nan 8.250 nan 0.000 0.515 162 G N 1.155 109.996 108.800 0.068 0.000 2.141 162 G HA2 -0.287 3.687 3.960 0.023 0.000 0.231 162 G HA3 -0.287 3.687 3.960 0.023 0.000 0.231 162 G C 0.213 175.133 174.900 0.032 0.000 0.984 162 G CA -0.086 45.054 45.100 0.068 0.000 0.660 162 G HN 0.433 nan 8.290 nan 0.000 0.525 163 A N 0.167 123.005 122.820 0.030 0.000 2.567 163 A HA 0.436 4.770 4.320 0.023 0.000 0.240 163 A C 1.300 178.902 177.584 0.030 0.000 1.053 163 A CA 1.120 53.166 52.037 0.016 0.000 0.755 163 A CB 0.263 19.275 19.000 0.020 0.000 0.978 163 A HN 0.283 nan 8.150 nan 0.000 0.507 164 D N 0.647 121.052 120.400 0.009 0.000 2.213 164 D HA 0.071 4.724 4.640 0.023 0.000 0.205 164 D C 0.360 176.719 176.300 0.098 0.000 0.961 164 D CA 1.372 55.396 54.000 0.040 0.000 0.853 164 D CB 0.413 41.204 40.800 -0.016 0.000 0.967 164 D HN 0.330 nan 8.370 nan 0.000 0.496 165 V N 0.840 120.790 119.914 0.060 0.000 2.888 165 V HA 0.354 4.487 4.120 0.023 0.000 0.309 165 V C -1.507 174.633 176.094 0.076 0.000 1.114 165 V CA -0.804 61.556 62.300 0.099 0.000 0.940 165 V CB 2.404 34.268 31.823 0.068 0.000 1.021 165 V HN -0.143 nan 8.190 nan 0.000 0.426 166 I N 6.177 126.802 120.570 0.091 0.000 2.307 166 I HA 0.579 4.762 4.170 0.023 0.000 0.289 166 I C 0.685 176.876 176.117 0.124 0.000 1.021 166 I CA -0.309 61.038 61.300 0.079 0.000 1.224 166 I CB 1.589 39.613 38.000 0.040 0.000 1.376 166 I HN 0.774 nan 8.210 nan 0.000 0.470 167 A N 6.423 129.323 122.820 0.133 0.000 2.362 167 A HA 0.215 4.549 4.320 0.023 0.000 0.276 167 A C -0.175 177.553 177.584 0.239 0.000 1.153 167 A CA -0.035 52.103 52.037 0.169 0.000 0.813 167 A CB -0.105 18.980 19.000 0.143 0.000 1.081 167 A HN 0.869 nan 8.150 nan 0.000 0.507 168 H N 4.074 123.218 119.070 0.122 0.000 2.448 168 H HA 0.315 4.884 4.556 0.021 0.000 0.237 168 H C -2.930 172.486 175.328 0.146 0.000 1.391 168 H CA -2.037 54.095 56.048 0.140 0.000 1.477 168 H CB 0.773 30.612 29.762 0.128 0.000 1.520 168 H HN 0.400 nan 8.280 nan 0.000 0.502 169 P HA 0.075 nan 4.420 nan 0.000 0.263 169 P C -0.921 176.339 177.300 -0.066 0.000 1.195 169 P CA 0.367 63.496 63.100 0.048 0.000 0.762 169 P CB 0.976 32.778 31.700 0.170 0.000 0.799 170 A N 3.812 126.551 122.820 -0.135 0.000 2.556 170 A HA 0.611 4.945 4.320 0.023 0.000 0.294 170 A C -0.812 176.726 177.584 -0.076 0.000 1.091 170 A CA -0.633 51.325 52.037 -0.132 0.000 0.704 170 A CB 1.304 20.106 19.000 -0.331 0.000 1.300 170 A HN 0.545 nan 8.150 nan 0.000 0.406 171 N N 0.989 119.670 118.700 -0.031 0.000 2.750 171 N HA 0.339 5.092 4.740 0.023 0.000 0.253 171 N C -1.433 174.098 175.510 0.035 0.000 1.408 171 N CA -0.224 52.727 53.050 -0.165 0.000 0.780 171 N CB 0.797 39.081 38.487 -0.338 0.000 1.191 171 N HN 0.538 nan 8.380 nan 0.000 0.511 172 L N 1.469 122.734 121.223 0.070 0.000 2.331 172 L HA 0.235 4.589 4.340 0.023 0.000 0.278 172 L C 1.610 178.537 176.870 0.096 0.000 1.106 172 L CA -0.333 54.549 54.840 0.070 0.000 0.824 172 L CB 1.095 43.152 42.059 -0.004 0.000 1.142 172 L HN 0.282 nan 8.230 nan 0.000 0.443 173 V N -0.322 119.596 119.914 0.006 0.000 3.635 173 V HA 0.276 4.410 4.120 0.023 0.000 0.266 173 V C 0.762 176.817 176.094 -0.064 0.000 1.316 173 V CA -0.068 62.189 62.300 -0.070 0.000 1.060 173 V CB 0.134 31.900 31.823 -0.096 0.000 0.820 173 V HN 0.648 nan 8.190 nan 0.000 0.447 174 M N 1.785 121.371 119.600 -0.023 0.000 2.444 174 M HA 0.467 4.961 4.480 0.023 0.000 0.319 174 M C -1.867 174.343 176.300 -0.151 0.000 1.183 174 M CA -1.692 53.584 55.300 -0.040 0.000 1.032 174 M CB 1.973 34.681 32.600 0.180 0.000 1.569 174 M HN -0.099 nan 8.290 nan 0.000 0.468 175 P HA 0.001 nan 4.420 nan 0.000 0.249 175 P C 0.301 177.392 177.300 -0.349 0.000 1.229 175 P CA 0.983 63.858 63.100 -0.375 0.000 0.788 175 P CB 0.030 31.475 31.700 -0.424 0.000 1.072 176 Y N 0.710 121.008 120.300 -0.003 0.000 2.314 176 Y HA 0.144 4.707 4.550 0.021 0.000 0.294 176 Y C 2.805 178.464 175.900 -0.403 0.000 1.119 176 Y CA 0.798 58.868 58.100 -0.051 0.000 1.179 176 Y CB -1.560 37.054 38.460 0.256 0.000 1.025 176 Y HN -0.059 nan 8.280 nan 0.000 0.541 177 A N 0.803 123.262 122.820 -0.602 0.000 1.908 177 A HA -0.141 4.193 4.320 0.023 0.000 0.218 177 A C -0.176 177.073 177.584 -0.558 0.000 1.181 177 A CA 1.618 52.941 52.037 -1.189 0.000 0.627 177 A CB -1.771 16.415 19.000 -1.358 0.000 0.818 177 A HN 0.283 nan 8.150 nan 0.000 0.445 178 P HA -0.130 nan 4.420 nan 0.000 0.218 178 P C 1.319 178.530 177.300 -0.148 0.000 1.148 178 P CA 1.186 64.166 63.100 -0.200 0.000 0.822 178 P CB -0.083 31.525 31.700 -0.153 0.000 0.784 179 R N -0.762 119.659 120.500 -0.132 0.000 2.119 179 R HA 0.117 4.470 4.340 0.023 0.000 0.222 179 R C 2.200 178.454 176.300 -0.078 0.000 1.088 179 R CA 1.214 57.272 56.100 -0.071 0.000 0.984 179 R CB -0.705 29.589 30.300 -0.011 0.000 0.884 179 R HN 0.143 nan 8.270 nan 0.000 0.447 180 A N 0.737 123.472 122.820 -0.142 0.000 1.935 180 A HA -0.028 4.306 4.320 0.023 0.000 0.214 180 A C 2.007 179.548 177.584 -0.071 0.000 1.178 180 A CA 0.672 52.657 52.037 -0.086 0.000 0.640 180 A CB -0.098 18.875 19.000 -0.046 0.000 0.825 180 A HN 0.042 nan 8.150 nan 0.000 0.447 181 M N -0.329 119.195 119.600 -0.127 0.000 2.108 181 M HA -0.100 4.394 4.480 0.023 0.000 0.261 181 M C -0.573 175.705 176.300 -0.038 0.000 1.066 181 M CA 1.563 56.825 55.300 -0.064 0.000 1.107 181 M CB -2.416 30.152 32.600 -0.054 0.000 1.356 181 M HN 0.133 nan 8.290 nan 0.000 0.406 182 P HA -0.076 nan 4.420 nan 0.000 0.220 182 P C 1.619 178.893 177.300 -0.043 0.000 1.148 182 P CA 0.936 64.013 63.100 -0.038 0.000 0.803 182 P CB -0.080 31.599 31.700 -0.035 0.000 0.782 183 I N -1.076 119.471 120.570 -0.037 0.000 2.406 183 I HA -0.092 4.092 4.170 0.023 0.000 0.249 183 I C 2.218 178.314 176.117 -0.035 0.000 1.122 183 I CA 1.231 62.510 61.300 -0.036 0.000 1.431 183 I CB -1.200 36.781 38.000 -0.031 0.000 1.087 183 I HN -0.013 nan 8.210 nan 0.000 0.424 184 R N 1.204 121.689 120.500 -0.026 0.000 2.081 184 R HA -0.084 4.270 4.340 0.023 0.000 0.235 184 R C 2.270 178.548 176.300 -0.036 0.000 1.131 184 R CA 1.521 57.605 56.100 -0.027 0.000 0.960 184 R CB -0.771 29.519 30.300 -0.016 0.000 0.856 184 R HN 0.370 nan 8.270 nan 0.000 0.436 185 A N 1.257 124.050 122.820 -0.045 0.000 1.873 185 A HA -0.143 4.191 4.320 0.023 0.000 0.215 185 A C 2.233 179.760 177.584 -0.094 0.000 1.186 185 A CA 1.114 53.108 52.037 -0.071 0.000 0.616 185 A CB -0.540 18.410 19.000 -0.083 0.000 0.823 185 A HN 0.232 nan 8.150 nan 0.000 0.442 186 L N 0.874 122.048 121.223 -0.082 0.000 2.017 186 L HA -0.186 4.167 4.340 0.023 0.000 0.208 186 L C 2.489 179.321 176.870 -0.064 0.000 1.073 186 L CA 2.794 57.585 54.840 -0.082 0.000 0.745 186 L CB -0.637 41.383 42.059 -0.065 0.000 0.894 186 L HN 0.672 nan 8.230 nan 0.000 0.432 187 E N -1.868 118.306 120.200 -0.043 0.000 2.347 187 E HA -0.165 4.199 4.350 0.023 0.000 0.196 187 E C 0.899 177.505 176.600 0.011 0.000 1.008 187 E CA 1.080 57.467 56.400 -0.022 0.000 0.852 187 E CB -0.378 29.306 29.700 -0.027 0.000 0.783 187 E HN 0.594 nan 8.360 nan 0.000 0.505 188 N N 1.081 119.784 118.700 0.005 0.000 2.205 188 N HA 0.017 4.771 4.740 0.023 0.000 0.201 188 N C -0.387 175.096 175.510 -0.045 0.000 1.128 188 N CA 0.058 53.146 53.050 0.063 0.000 0.867 188 N CB 0.529 39.062 38.487 0.076 0.000 0.996 188 N HN 0.120 nan 8.380 nan 0.000 0.503 189 K N 1.168 121.506 120.400 -0.104 0.000 3.451 189 K HA -0.177 4.156 4.320 0.023 0.000 0.273 189 K C -0.759 175.745 176.600 -0.160 0.000 0.944 189 K CA 0.211 56.399 56.287 -0.164 0.000 0.734 189 K CB -1.274 31.102 32.500 -0.207 0.000 1.437 189 K HN 0.137 nan 8.250 nan 0.000 0.454 190 V N -2.236 117.593 119.914 -0.142 0.000 3.102 190 V HA 0.606 4.739 4.120 0.023 0.000 0.312 190 V C -0.222 175.772 176.094 -0.168 0.000 1.135 190 V CA -1.280 60.966 62.300 -0.090 0.000 1.022 190 V CB 1.254 33.080 31.823 0.006 0.000 1.056 190 V HN 0.142 nan 8.190 nan 0.000 0.436 191 Y N 0.971 121.268 120.300 -0.006 0.000 2.301 191 Y HA 0.643 5.204 4.550 0.017 0.000 0.325 191 Y C 1.104 177.017 175.900 0.021 0.000 1.203 191 Y CA 0.404 58.508 58.100 0.008 0.000 1.255 191 Y CB 1.681 40.148 38.460 0.011 0.000 1.232 191 Y HN 0.943 nan 8.280 nan 0.000 0.501 192 T N -0.910 113.756 114.554 0.187 0.000 2.876 192 T HA 0.727 5.090 4.350 0.023 0.000 0.289 192 T C -1.332 173.476 174.700 0.181 0.000 1.014 192 T CA -0.879 61.309 62.100 0.147 0.000 0.986 192 T CB 1.307 70.225 68.868 0.084 0.000 1.021 192 T HN 0.313 nan 8.240 nan 0.000 0.458 193 V N 3.001 123.030 119.914 0.191 0.000 2.380 193 V HA 0.431 4.564 4.120 0.023 0.000 0.286 193 V C -0.017 176.207 176.094 0.217 0.000 1.015 193 V CA -0.657 61.770 62.300 0.213 0.000 0.834 193 V CB 1.475 33.412 31.823 0.191 0.000 1.009 193 V HN 1.133 nan 8.190 nan 0.000 0.428 194 T N 4.666 119.319 114.554 0.165 0.000 2.753 194 T HA 0.570 4.933 4.350 0.023 0.000 0.297 194 T C 0.302 174.952 174.700 -0.082 0.000 0.981 194 T CA -0.138 61.998 62.100 0.060 0.000 0.956 194 T CB 1.216 70.122 68.868 0.064 0.000 0.936 194 T HN 0.784 nan 8.240 nan 0.000 0.463 195 A N 3.605 126.390 122.820 -0.060 0.000 2.341 195 A HA 0.526 4.860 4.320 0.023 0.000 0.326 195 A C -0.070 177.440 177.584 -0.123 0.000 1.402 195 A CA -0.685 51.322 52.037 -0.050 0.000 0.957 195 A CB 0.134 19.178 19.000 0.074 0.000 1.151 195 A HN 0.696 nan 8.150 nan 0.000 0.533 196 D N 1.445 121.734 120.400 -0.185 0.000 2.277 196 D HA 0.450 5.104 4.640 0.023 0.000 0.250 196 D C 0.714 176.936 176.300 -0.130 0.000 1.032 196 D CA -0.480 53.423 54.000 -0.162 0.000 0.947 196 D CB 0.973 41.672 40.800 -0.168 0.000 1.159 196 D HN 0.669 nan 8.370 nan 0.000 0.460 197 R N 0.193 120.592 120.500 -0.168 0.000 2.541 197 R HA 0.652 5.005 4.340 0.023 0.000 0.263 197 R C -0.141 176.094 176.300 -0.107 0.000 1.112 197 R CA -0.827 55.163 56.100 -0.182 0.000 1.170 197 R CB 0.586 30.662 30.300 -0.374 0.000 1.167 197 R HN 0.212 nan 8.270 nan 0.000 0.582 198 V N -3.361 116.520 119.914 -0.055 0.000 3.181 198 V HA 0.943 5.077 4.120 0.023 0.000 0.314 198 V C 0.300 176.459 176.094 0.107 0.000 1.173 198 V CA -0.218 62.110 62.300 0.046 0.000 1.052 198 V CB 0.885 32.726 31.823 0.030 0.000 1.123 198 V HN 1.295 nan 8.190 nan 0.000 0.454 199 G N 0.170 109.064 108.800 0.157 0.000 2.479 199 G HA2 0.120 4.093 3.960 0.023 0.000 0.686 199 G HA3 0.120 4.093 3.960 0.023 0.000 0.686 199 G C -1.075 173.958 174.900 0.221 0.000 1.295 199 G CA -0.071 45.128 45.100 0.166 0.000 0.922 199 G HN 1.324 nan 8.290 nan 0.000 0.582 200 E N -0.389 119.893 120.200 0.137 0.000 2.187 200 E HA 0.600 4.964 4.350 0.023 0.000 0.268 200 E C -0.659 176.011 176.600 0.118 0.000 0.896 200 E CA -0.623 55.826 56.400 0.082 0.000 0.766 200 E CB 1.475 31.193 29.700 0.031 0.000 1.142 200 E HN 0.562 nan 8.360 nan 0.000 0.408 201 E N 4.171 124.441 120.200 0.117 0.000 2.316 201 E HA 0.233 4.596 4.350 0.023 0.000 0.254 201 E C -0.961 175.690 176.600 0.085 0.000 0.902 201 E CA -0.471 56.017 56.400 0.146 0.000 0.801 201 E CB 0.540 30.423 29.700 0.306 0.000 1.270 201 E HN 0.615 nan 8.360 nan 0.000 0.414 202 R N 2.910 123.446 120.500 0.060 0.000 3.405 202 R HA -0.273 4.080 4.340 0.023 0.000 0.258 202 R C 0.827 177.144 176.300 0.029 0.000 1.030 202 R CA 0.820 56.947 56.100 0.045 0.000 0.691 202 R CB -1.905 28.429 30.300 0.056 0.000 1.093 202 R HN 1.011 nan 8.270 nan 0.000 0.448 203 G N -1.097 107.710 108.800 0.011 0.000 2.199 203 G HA2 -0.325 3.649 3.960 0.023 0.000 0.254 203 G HA3 -0.325 3.649 3.960 0.023 0.000 0.254 203 G C -0.045 174.823 174.900 -0.054 0.000 0.982 203 G CA 0.100 45.194 45.100 -0.011 0.000 0.632 203 G HN 0.307 nan 8.290 nan 0.000 0.529 204 L N 1.040 122.208 121.223 -0.091 0.000 2.276 204 L HA 0.821 5.175 4.340 0.023 0.000 0.286 204 L C 0.182 176.816 176.870 -0.394 0.000 1.061 204 L CA -1.173 53.523 54.840 -0.241 0.000 0.807 204 L CB 1.163 43.053 42.059 -0.282 0.000 1.177 204 L HN 0.173 nan 8.230 nan 0.000 0.429 205 K N 4.661 124.837 120.400 -0.373 0.000 2.211 205 K HA 0.473 4.806 4.320 0.023 0.000 0.275 205 K C -1.164 175.157 176.600 -0.464 0.000 1.024 205 K CA -0.100 56.004 56.287 -0.304 0.000 0.887 205 K CB 0.441 32.852 32.500 -0.148 0.000 1.084 205 K HN 0.375 nan 8.250 nan 0.000 0.463 206 F N 3.988 123.892 119.950 -0.077 0.000 2.370 206 F HA 0.248 4.789 4.527 0.023 0.000 0.324 206 F C 1.536 177.282 175.800 -0.090 0.000 1.116 206 F CA -0.600 57.336 58.000 -0.105 0.000 1.123 206 F CB 0.648 39.573 39.000 -0.124 0.000 1.238 206 F HN 0.534 nan 8.300 nan 0.000 0.536 207 I N -0.910 119.714 120.570 0.091 0.000 3.793 207 I HA 0.438 4.622 4.170 0.023 0.000 0.315 207 I C 1.158 177.265 176.117 -0.017 0.000 1.275 207 I CA 0.401 61.698 61.300 -0.004 0.000 1.214 207 I CB -0.735 37.232 38.000 -0.055 0.000 1.018 207 I HN 0.737 nan 8.210 nan 0.000 0.439 208 G N 2.590 111.389 108.800 -0.003 0.000 2.611 208 G HA2 -0.409 3.565 3.960 0.023 0.000 0.301 208 G HA3 -0.409 3.565 3.960 0.023 0.000 0.301 208 G C 0.433 175.268 174.900 -0.108 0.000 1.233 208 G CA 0.610 45.679 45.100 -0.051 0.000 0.993 208 G HN 0.575 nan 8.290 nan 0.000 0.553 209 K N -0.839 119.490 120.400 -0.119 0.000 3.035 209 K HA -0.155 4.178 4.320 0.023 0.000 0.262 209 K C 0.650 177.107 176.600 -0.238 0.000 1.024 209 K CA 0.573 56.771 56.287 -0.148 0.000 0.748 209 K CB -1.822 30.607 32.500 -0.118 0.000 1.247 209 K HN 0.843 nan 8.250 nan 0.000 0.482 210 S N 0.473 115.953 115.700 -0.367 0.000 2.561 210 S HA 0.220 4.703 4.470 0.023 0.000 0.294 210 S C 0.382 174.574 174.600 -0.680 0.000 1.294 210 S CA 0.164 57.970 58.200 -0.656 0.000 1.055 210 S CB 0.312 62.791 63.200 -1.202 0.000 0.819 210 S HN 0.414 nan 8.310 nan 0.000 0.503 211 L N 0.200 121.163 121.223 -0.433 0.000 2.518 211 L HA 0.725 5.079 4.340 0.023 0.000 0.257 211 L C -1.512 175.441 176.870 0.138 0.000 0.980 211 L CA -1.102 53.691 54.840 -0.078 0.000 0.837 211 L CB 1.512 43.543 42.059 -0.046 0.000 1.410 211 L HN 0.470 nan 8.230 nan 0.000 0.410 212 I N 2.097 122.813 120.570 0.243 0.000 2.362 212 I HA 0.753 4.936 4.170 0.023 0.000 0.289 212 I C 0.084 176.295 176.117 0.158 0.000 0.994 212 I CA -0.527 60.905 61.300 0.220 0.000 1.158 212 I CB 1.837 39.967 38.000 0.217 0.000 1.315 212 I HN 0.843 nan 8.210 nan 0.000 0.451 213 A N 4.714 127.618 122.820 0.139 0.000 2.337 213 A HA 0.758 5.092 4.320 0.023 0.000 0.329 213 A C -0.071 177.548 177.584 0.059 0.000 1.146 213 A CA -0.500 51.583 52.037 0.077 0.000 0.800 213 A CB 1.490 20.505 19.000 0.024 0.000 1.220 213 A HN 0.719 nan 8.150 nan 0.000 0.472 214 S N 1.504 117.181 115.700 -0.039 0.000 2.713 214 S HA 0.578 5.061 4.470 0.023 0.000 0.283 214 S C -2.206 172.158 174.600 -0.393 0.000 1.161 214 S CA -1.223 56.789 58.200 -0.314 0.000 0.999 214 S CB 1.059 64.174 63.200 -0.142 0.000 1.039 214 S HN 0.316 nan 8.310 nan 0.000 0.548 215 P HA 0.056 nan 4.420 nan 0.000 0.231 215 P C 0.216 177.389 177.300 -0.212 0.000 1.158 215 P CA 1.012 63.896 63.100 -0.360 0.000 0.763 215 P CB -0.037 31.433 31.700 -0.383 0.000 0.805 216 K N -0.946 119.346 120.400 -0.180 0.000 2.437 216 K HA 0.419 4.753 4.320 0.023 0.000 0.205 216 K C 0.664 177.217 176.600 -0.079 0.000 1.026 216 K CA 0.188 56.412 56.287 -0.105 0.000 1.153 216 K CB 0.038 32.492 32.500 -0.077 0.000 0.863 216 K HN -0.119 nan 8.250 nan 0.000 0.502 217 A N 1.110 123.877 122.820 -0.087 0.000 2.847 217 A HA -0.191 4.143 4.320 0.023 0.000 0.263 217 A C -0.099 177.462 177.584 -0.039 0.000 1.391 217 A CA 1.053 53.054 52.037 -0.059 0.000 0.866 217 A CB -1.305 17.666 19.000 -0.048 0.000 1.057 217 A HN 0.326 nan 8.150 nan 0.000 0.673 218 E N -0.543 119.635 120.200 -0.036 0.000 2.343 218 E HA 0.445 4.808 4.350 0.023 0.000 0.269 218 E C -0.083 176.523 176.600 0.011 0.000 1.047 218 E CA -0.392 56.003 56.400 -0.008 0.000 0.874 218 E CB 1.380 31.081 29.700 0.003 0.000 1.033 218 E HN 0.371 nan 8.360 nan 0.000 0.409 219 V N 4.654 124.581 119.914 0.020 0.000 2.318 219 V HA 0.081 4.215 4.120 0.023 0.000 0.271 219 V C 1.421 177.549 176.094 0.057 0.000 1.030 219 V CA -0.109 62.214 62.300 0.038 0.000 0.844 219 V CB 0.489 32.326 31.823 0.023 0.000 1.015 219 V HN 0.580 nan 8.190 nan 0.000 0.460 220 L N 2.661 123.935 121.223 0.086 0.000 2.240 220 L HA 0.162 4.516 4.340 0.023 0.000 0.211 220 L C 1.010 177.930 176.870 0.084 0.000 1.106 220 L CA 0.991 55.882 54.840 0.086 0.000 0.793 220 L CB 0.157 42.283 42.059 0.113 0.000 0.927 220 L HN 0.656 nan 8.230 nan 0.000 0.446 221 S N -0.406 115.367 115.700 0.122 0.000 2.543 221 S HA 0.591 5.075 4.470 0.023 0.000 0.273 221 S C -1.189 173.541 174.600 0.217 0.000 1.152 221 S CA -0.600 57.697 58.200 0.162 0.000 0.910 221 S CB 1.668 64.962 63.200 0.156 0.000 1.105 221 S HN 0.109 nan 8.310 nan 0.000 0.465 222 M N 4.331 124.036 119.600 0.175 0.000 2.322 222 M HA 0.722 5.216 4.480 0.023 0.000 0.286 222 M C -0.778 175.575 176.300 0.089 0.000 1.111 222 M CA -0.433 54.919 55.300 0.087 0.000 0.941 222 M CB 1.714 34.327 32.600 0.021 0.000 1.671 222 M HN 0.806 nan 8.290 nan 0.000 0.470 223 A N 2.428 125.246 122.820 -0.003 0.000 2.257 223 A HA 0.756 5.089 4.320 0.023 0.000 0.289 223 A C 0.158 177.732 177.584 -0.016 0.000 1.095 223 A CA -0.179 51.869 52.037 0.019 0.000 0.836 223 A CB 0.498 19.462 19.000 -0.061 0.000 1.111 223 A HN 0.960 nan 8.150 nan 0.000 0.497 224 S N -0.444 115.260 115.700 0.007 0.000 2.598 224 S HA 0.085 4.568 4.470 0.023 0.000 0.256 224 S C 0.516 175.103 174.600 -0.021 0.000 1.350 224 S CA 0.503 58.701 58.200 -0.003 0.000 0.984 224 S CB 0.242 63.448 63.200 0.011 0.000 0.930 224 S HN 0.673 nan 8.310 nan 0.000 0.577 225 E N 0.128 120.318 120.200 -0.018 0.000 2.216 225 E HA -0.029 4.334 4.350 0.023 0.000 0.192 225 E C 1.511 178.108 176.600 -0.004 0.000 0.988 225 E CA 1.291 57.678 56.400 -0.021 0.000 0.834 225 E CB -0.087 29.599 29.700 -0.022 0.000 0.772 225 E HN 0.947 nan 8.360 nan 0.000 0.479 226 T N -2.313 112.244 114.554 0.004 0.000 2.969 226 T HA 0.110 4.474 4.350 0.023 0.000 0.258 226 T C 0.534 175.246 174.700 0.020 0.000 0.962 226 T CA -0.402 61.707 62.100 0.015 0.000 0.903 226 T CB 0.471 69.347 68.868 0.013 0.000 1.177 226 T HN -0.192 nan 8.240 nan 0.000 0.511 227 E N 2.076 122.288 120.200 0.019 0.000 2.248 227 E HA 0.432 4.795 4.350 0.023 0.000 0.272 227 E C -0.521 176.098 176.600 0.032 0.000 1.008 227 E CA -0.476 55.940 56.400 0.026 0.000 0.856 227 E CB 1.386 31.102 29.700 0.027 0.000 1.120 227 E HN 0.537 nan 8.360 nan 0.000 0.397 228 E N 1.803 122.025 120.200 0.036 0.000 2.338 228 E HA 0.220 4.583 4.350 0.023 0.000 0.272 228 E C -0.004 176.629 176.600 0.056 0.000 1.029 228 E CA -0.066 56.361 56.400 0.045 0.000 0.872 228 E CB 0.754 30.479 29.700 0.043 0.000 1.015 228 E HN 0.423 nan 8.360 nan 0.000 0.417 229 E N -0.075 120.173 120.200 0.080 0.000 2.409 229 E HA 0.427 4.791 4.350 0.023 0.000 0.280 229 E C -1.192 175.485 176.600 0.128 0.000 1.079 229 E CA -0.958 55.498 56.400 0.093 0.000 0.840 229 E CB 1.045 30.805 29.700 0.101 0.000 1.309 229 E HN 0.261 nan 8.360 nan 0.000 0.447 230 V N -1.949 118.003 119.914 0.063 0.000 2.994 230 V HA 0.988 5.122 4.120 0.023 0.000 0.318 230 V C -0.008 175.971 176.094 -0.192 0.000 1.085 230 V CA 0.039 62.321 62.300 -0.031 0.000 0.998 230 V CB 1.526 33.307 31.823 -0.070 0.000 1.063 230 V HN 0.922 nan 8.190 nan 0.000 0.447 231 G N 1.002 109.380 108.800 -0.703 0.000 2.739 231 G HA2 0.627 4.601 3.960 0.023 0.000 0.291 231 G HA3 0.627 4.601 3.960 0.023 0.000 0.291 231 G C -1.563 172.931 174.900 -0.676 0.000 1.478 231 G CA -0.480 44.126 45.100 -0.823 0.000 1.062 231 G HN 1.041 nan 8.290 nan 0.000 0.532 232 V N 0.787 120.509 119.914 -0.319 0.000 2.656 232 V HA 0.920 5.054 4.120 0.023 0.000 0.307 232 V C 0.121 176.140 176.094 -0.125 0.000 1.051 232 V CA -0.554 61.625 62.300 -0.202 0.000 0.893 232 V CB 1.512 33.254 31.823 -0.136 0.000 0.999 232 V HN 1.343 nan 8.190 nan 0.000 0.426 233 A N 2.780 125.543 122.820 -0.095 0.000 2.520 233 A HA 0.750 5.083 4.320 0.023 0.000 0.298 233 A C -0.758 176.781 177.584 -0.074 0.000 1.051 233 A CA -0.679 51.322 52.037 -0.058 0.000 0.690 233 A CB 1.458 20.446 19.000 -0.019 0.000 1.281 233 A HN 0.661 nan 8.150 nan 0.000 0.402 234 E N 1.156 121.318 120.200 -0.064 0.000 2.373 234 E HA 0.342 4.705 4.350 0.023 0.000 0.267 234 E C -0.248 176.258 176.600 -0.156 0.000 1.032 234 E CA 0.205 56.553 56.400 -0.088 0.000 0.889 234 E CB 1.074 30.743 29.700 -0.052 0.000 0.984 234 E HN 0.647 nan 8.360 nan 0.000 0.425 235 I N -0.998 119.410 120.570 -0.269 0.000 2.693 235 I HA 0.424 4.608 4.170 0.023 0.000 0.303 235 I C -0.345 175.606 176.117 -0.276 0.000 1.025 235 I CA -0.965 59.995 61.300 -0.567 0.000 1.086 235 I CB 2.201 39.486 38.000 -1.192 0.000 1.268 235 I HN 0.085 nan 8.210 nan 0.000 0.440 236 D N 5.051 125.392 120.400 -0.099 0.000 2.454 236 D HA 0.331 4.985 4.640 0.023 0.000 0.225 236 D C 0.697 177.073 176.300 0.126 0.000 1.081 236 D CA -0.377 53.664 54.000 0.067 0.000 0.864 236 D CB 1.279 42.164 40.800 0.141 0.000 1.040 236 D HN 0.719 nan 8.370 nan 0.000 0.517 237 L N 2.403 123.653 121.223 0.045 0.000 2.131 237 L HA -0.122 4.232 4.340 0.023 0.000 0.210 237 L C 2.240 179.147 176.870 0.062 0.000 1.092 237 L CA 0.716 55.590 54.840 0.057 0.000 0.759 237 L CB -0.275 41.795 42.059 0.017 0.000 0.903 237 L HN 0.334 nan 8.230 nan 0.000 0.435 238 S N -0.030 115.698 115.700 0.048 0.000 2.428 238 S HA -0.122 4.361 4.470 0.023 0.000 0.230 238 S C 1.863 176.476 174.600 0.021 0.000 1.014 238 S CA 0.643 58.858 58.200 0.025 0.000 0.957 238 S CB -0.090 63.120 63.200 0.016 0.000 0.784 238 S HN 0.283 nan 8.310 nan 0.000 0.499 239 L N 1.324 122.579 121.223 0.053 0.000 2.141 239 L HA 0.096 4.450 4.340 0.023 0.000 0.209 239 L C 2.273 179.129 176.870 -0.023 0.000 1.094 239 L CA 1.601 56.452 54.840 0.020 0.000 0.763 239 L CB -0.552 41.538 42.059 0.052 0.000 0.908 239 L HN 0.308 nan 8.230 nan 0.000 0.437 240 V N -1.312 118.620 119.914 0.031 0.000 2.725 240 V HA -0.068 4.066 4.120 0.023 0.000 0.247 240 V C 2.503 178.563 176.094 -0.058 0.000 1.058 240 V CA 1.024 63.313 62.300 -0.019 0.000 1.080 240 V CB -0.241 31.635 31.823 0.088 0.000 0.713 240 V HN 0.484 nan 8.190 nan 0.000 0.465 241 R N 0.753 121.235 120.500 -0.030 0.000 2.161 241 R HA 0.079 4.433 4.340 0.023 0.000 0.213 241 R C 0.788 177.041 176.300 -0.078 0.000 1.055 241 R CA 0.678 56.750 56.100 -0.046 0.000 0.996 241 R CB -0.160 30.130 30.300 -0.017 0.000 0.901 241 R HN 0.469 nan 8.270 nan 0.000 0.456 242 N N 1.371 120.025 118.700 -0.077 0.000 2.462 242 N HA 0.015 4.768 4.740 0.023 0.000 0.242 242 N C -0.047 175.381 175.510 -0.137 0.000 1.010 242 N CA 0.005 53.002 53.050 -0.088 0.000 0.939 242 N CB 0.899 39.352 38.487 -0.056 0.000 1.127 242 N HN -0.198 nan 8.380 nan 0.000 0.509 243 K N 2.337 122.622 120.400 -0.192 0.000 2.505 243 K HA 0.100 4.434 4.320 0.023 0.000 0.192 243 K C -0.051 176.444 176.600 -0.176 0.000 1.025 243 K CA 0.112 56.230 56.287 -0.281 0.000 1.086 243 K CB 0.011 32.207 32.500 -0.507 0.000 0.840 243 K HN 0.499 nan 8.250 nan 0.000 0.514 244 R N 1.295 121.728 120.500 -0.112 0.000 2.401 244 R HA 0.131 4.484 4.340 0.023 0.000 0.299 244 R C 1.510 177.767 176.300 -0.072 0.000 1.064 244 R CA -0.029 56.026 56.100 -0.074 0.000 1.000 244 R CB 0.199 30.469 30.300 -0.051 0.000 0.973 244 R HN 0.150 nan 8.270 nan 0.000 0.438 245 I N -1.140 119.394 120.570 -0.061 0.000 3.783 245 I HA 0.167 4.351 4.170 0.023 0.000 0.310 245 I C -0.211 175.883 176.117 -0.039 0.000 1.274 245 I CA -0.230 61.037 61.300 -0.054 0.000 1.294 245 I CB -0.096 37.872 38.000 -0.053 0.000 1.051 245 I HN 0.584 nan 8.210 nan 0.000 0.435 246 N N -1.273 117.407 118.700 -0.033 0.000 3.308 246 N HA 0.160 4.913 4.740 0.023 0.000 0.276 246 N C -0.486 175.011 175.510 -0.022 0.000 1.533 246 N CA -0.573 52.462 53.050 -0.025 0.000 0.878 246 N CB 0.203 38.678 38.487 -0.020 0.000 1.566 246 N HN -0.223 nan 8.380 nan 0.000 0.546 247 D N -0.470 119.920 120.400 -0.017 0.000 2.310 247 D HA 0.032 4.686 4.640 0.023 0.000 0.212 247 D C 0.859 177.152 176.300 -0.012 0.000 0.965 247 D CA 1.036 55.027 54.000 -0.014 0.000 0.879 247 D CB 0.126 40.919 40.800 -0.011 0.000 0.921 247 D HN 0.463 nan 8.370 nan 0.000 0.510 248 L N -0.727 120.489 121.223 -0.011 0.000 2.858 248 L HA 0.211 4.565 4.340 0.023 0.000 0.251 248 L C -0.339 176.527 176.870 -0.006 0.000 1.149 248 L CA -0.018 54.818 54.840 -0.007 0.000 0.955 248 L CB 0.412 42.468 42.059 -0.006 0.000 1.289 248 L HN -0.245 nan 8.230 nan 0.000 0.542 249 N N 0.495 119.189 118.700 -0.010 0.000 2.540 249 N HA 0.148 4.901 4.740 0.023 0.000 0.275 249 N C -1.354 174.146 175.510 -0.017 0.000 1.053 249 N CA -0.365 52.681 53.050 -0.007 0.000 0.876 249 N CB 1.576 40.058 38.487 -0.009 0.000 1.284 249 N HN -0.052 nan 8.380 nan 0.000 0.518 250 D N 3.068 123.463 120.400 -0.008 0.000 2.329 250 D HA 0.160 4.814 4.640 0.023 0.000 0.232 250 D C 1.368 177.671 176.300 0.004 0.000 1.088 250 D CA -0.560 53.426 54.000 -0.023 0.000 0.835 250 D CB 1.065 41.859 40.800 -0.010 0.000 1.078 250 D HN 0.576 nan 8.370 nan 0.000 0.495 251 I N 0.809 121.357 120.570 -0.037 0.000 2.361 251 I HA -0.144 4.040 4.170 0.023 0.000 0.251 251 I C 1.204 177.467 176.117 0.243 0.000 1.133 251 I CA 0.694 62.021 61.300 0.045 0.000 1.413 251 I CB -0.319 37.676 38.000 -0.008 0.000 1.073 251 I HN 0.141 nan 8.210 nan 0.000 0.424 252 F N 2.105 122.053 119.950 -0.002 0.000 2.234 252 F HA 0.079 4.619 4.527 0.022 0.000 0.296 252 F C 2.435 178.237 175.800 0.003 0.000 1.089 252 F CA 0.723 58.724 58.000 0.002 0.000 1.343 252 F CB -0.914 38.082 39.000 -0.006 0.000 1.040 252 F HN 0.041 nan 8.300 nan 0.000 0.498 253 K N -0.041 120.474 120.400 0.192 0.000 2.209 253 K HA -0.164 4.170 4.320 0.023 0.000 0.204 253 K C 1.230 177.876 176.600 0.077 0.000 1.048 253 K CA 1.425 57.772 56.287 0.099 0.000 0.940 253 K CB -0.178 32.358 32.500 0.061 0.000 0.729 253 K HN 0.097 nan 8.250 nan 0.000 0.451 254 D N 0.451 120.907 120.400 0.094 0.000 2.317 254 D HA -0.013 4.640 4.640 0.023 0.000 0.211 254 D C 0.252 176.610 176.300 0.096 0.000 0.966 254 D CA 0.477 54.524 54.000 0.078 0.000 0.876 254 D CB 0.149 40.993 40.800 0.073 0.000 0.927 254 D HN 0.066 nan 8.370 nan 0.000 0.519 255 R N 0.639 121.210 120.500 0.119 0.000 2.590 255 R HA 0.312 4.666 4.340 0.023 0.000 0.274 255 R C 0.246 176.537 176.300 -0.014 0.000 1.061 255 R CA 0.237 56.426 56.100 0.149 0.000 1.081 255 R CB 0.790 31.186 30.300 0.160 0.000 0.984 255 R HN -0.123 nan 8.270 nan 0.000 0.448 256 R N 2.407 122.790 120.500 -0.195 0.000 2.494 256 R HA 0.084 4.438 4.340 0.023 0.000 0.284 256 R C 0.054 175.814 176.300 -0.900 0.000 1.525 256 R CA -0.274 55.623 56.100 -0.339 0.000 1.460 256 R CB 1.018 31.295 30.300 -0.039 0.000 1.134 256 R HN 0.678 nan 8.270 nan 0.000 0.592 257 E N 1.777 121.519 120.200 -0.764 0.000 2.265 257 E HA -0.196 4.167 4.350 0.023 0.000 0.196 257 E C 1.388 177.624 176.600 -0.607 0.000 0.996 257 E CA 0.932 56.843 56.400 -0.814 0.000 0.832 257 E CB 0.370 29.866 29.700 -0.339 0.000 0.756 257 E HN 0.524 nan 8.360 nan 0.000 0.491 258 E N 0.369 120.246 120.200 -0.539 0.000 2.333 258 E HA -0.201 4.163 4.350 0.023 0.000 0.198 258 E C 0.766 177.004 176.600 -0.604 0.000 1.007 258 E CA 1.097 57.179 56.400 -0.531 0.000 0.845 258 E CB -0.248 29.089 29.700 -0.606 0.000 0.766 258 E HN 0.458 nan 8.360 nan 0.000 0.507 259 Y N -0.290 119.825 120.300 -0.309 0.000 2.458 259 Y HA 0.198 4.761 4.550 0.022 0.000 0.256 259 Y C 0.032 175.937 175.900 0.008 0.000 1.159 259 Y CA -0.537 57.479 58.100 -0.139 0.000 1.261 259 Y CB 0.163 38.565 38.460 -0.096 0.000 1.119 259 Y HN -0.121 nan 8.280 nan 0.000 0.524 260 Y N -0.458 119.801 120.300 -0.068 0.000 2.310 260 Y HA 0.317 4.879 4.550 0.020 0.000 0.326 260 Y C 0.255 176.084 175.900 -0.118 0.000 1.151 260 Y CA -2.380 55.576 58.100 -0.240 0.000 1.195 260 Y CB 0.031 38.076 38.460 -0.691 0.000 1.210 260 Y HN 0.053 nan 8.280 nan 0.000 0.483 261 F N -0.006 120.068 119.950 0.207 0.000 3.074 261 F HA -0.282 4.254 4.527 0.015 0.000 0.289 261 F C 0.573 176.427 175.800 0.090 0.000 0.863 261 F CA 0.749 58.819 58.000 0.116 0.000 1.121 261 F CB -1.923 37.137 39.000 0.101 0.000 1.169 261 F HN 0.653 nan 8.300 nan 0.000 0.570 262 R N 0.000 120.648 120.500 0.247 0.000 2.786 262 R HA 0.000 4.354 4.340 0.023 0.000 0.208 262 R CA 0.000 56.193 56.100 0.154 0.000 0.921 262 R CB 0.000 30.362 30.300 0.103 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535