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 2nvu_1_C DATA FIRST_RESID 3 DATA SEQUENCE KLFSLKQQKK EEEXXXXXKG SSKKASAAQL RIQKDINELN LPKTCDISFS DATA SEQUENCE DPDDLLNFKL VICPDEGFYK SGKFVFSFKV GQGYPHDPPK VKCETMVYHP DATA SEQUENCE NIDLEGNVAL NILREDWKPV LTINSIIYGL QYLFLEPNPE DPLNKEAAEV DATA SEQUENCE LQNNRRLFEQ NVQRSMRGGY IGSTYFERCL K 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.637 176.600 0.062 0.000 0.988 3 K CA 0.000 56.312 56.287 0.041 0.000 0.838 3 K CB 0.000 32.526 32.500 0.043 0.000 1.064 4 L N 2.966 124.228 121.223 0.066 0.000 2.360 4 L HA 0.592 4.931 4.340 -0.000 0.000 0.271 4 L C -0.366 176.592 176.870 0.146 0.000 1.057 4 L CA -0.914 53.979 54.840 0.088 0.000 0.803 4 L CB 0.934 43.019 42.059 0.043 0.000 1.207 4 L HN 0.570 nan 8.230 nan 0.000 0.445 5 F N 1.231 121.182 119.950 0.002 0.000 2.579 5 F HA 0.648 5.175 4.527 -0.000 0.000 0.324 5 F C -0.387 175.414 175.800 0.002 0.000 1.058 5 F CA -0.507 57.494 58.000 0.002 0.000 0.944 5 F CB 2.104 41.106 39.000 0.002 0.000 1.245 5 F HN 0.285 nan 8.300 nan 0.000 0.477 6 S N 5.022 119.992 115.700 -1.216 0.000 2.649 6 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 6 S C -1.883 172.095 174.600 -1.037 0.000 1.176 6 S CA -0.639 57.076 58.200 -0.808 0.000 0.988 6 S CB 0.875 63.852 63.200 -0.371 0.000 1.071 6 S HN 0.861 nan 8.310 nan 0.000 0.478 7 L N 5.333 126.164 121.223 -0.654 0.000 2.360 7 L HA 0.494 4.834 4.340 -0.000 0.000 0.276 7 L C -0.012 176.747 176.870 -0.184 0.000 1.121 7 L CA 0.361 55.014 54.840 -0.311 0.000 0.845 7 L CB 0.346 42.390 42.059 -0.026 0.000 1.143 7 L HN 0.612 nan 8.230 nan 0.000 0.452 8 K N 4.556 124.881 120.400 -0.125 0.000 2.298 8 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 8 K C -0.332 176.245 176.600 -0.039 0.000 1.032 8 K CA -0.186 56.054 56.287 -0.078 0.000 0.958 8 K CB 0.681 33.148 32.500 -0.055 0.000 0.978 8 K HN 0.605 nan 8.250 nan 0.000 0.472 9 Q N 3.319 123.098 119.800 -0.034 0.000 3.247 9 Q HA 0.017 4.356 4.340 -0.000 0.000 0.326 9 Q C -0.754 175.240 176.000 -0.010 0.000 1.402 9 Q CA 0.111 55.903 55.803 -0.018 0.000 0.994 9 Q CB 0.121 28.848 28.738 -0.019 0.000 1.647 9 Q HN 0.395 nan 8.270 nan 0.000 0.523 10 Q N 0.510 120.307 119.800 -0.005 0.000 2.456 10 Q HA 0.351 4.691 4.340 -0.000 0.000 0.283 10 Q C -0.870 175.133 176.000 0.006 0.000 1.084 10 Q CA -1.153 54.650 55.803 -0.000 0.000 0.801 10 Q CB 1.871 30.608 28.738 -0.002 0.000 1.434 10 Q HN 0.173 nan 8.270 nan 0.000 0.419 11 K N 0.576 120.980 120.400 0.007 0.000 2.230 11 K HA 0.251 4.571 4.320 -0.000 0.000 0.253 11 K C -0.657 175.951 176.600 0.012 0.000 1.008 11 K CA -0.299 55.994 56.287 0.010 0.000 0.910 11 K CB 0.625 33.130 32.500 0.008 0.000 0.994 11 K HN 0.336 nan 8.250 nan 0.000 0.495 12 K N 1.442 121.852 120.400 0.015 0.000 2.118 12 K HA 0.034 4.354 4.320 -0.000 0.000 0.267 12 K C -0.212 176.397 176.600 0.015 0.000 0.991 12 K CA -0.584 55.714 56.287 0.018 0.000 0.916 12 K CB 1.159 33.672 32.500 0.022 0.000 1.041 12 K HN 0.726 nan 8.250 nan 0.000 0.455 13 E N 2.855 123.064 120.200 0.015 0.000 2.366 13 E HA -0.025 4.325 4.350 -0.000 0.000 0.266 13 E C -0.657 175.951 176.600 0.013 0.000 1.015 13 E CA 0.075 56.483 56.400 0.013 0.000 0.906 13 E CB 0.661 30.369 29.700 0.012 0.000 0.979 13 E HN 0.367 nan 8.360 nan 0.000 0.443 14 E N 2.335 122.541 120.200 0.011 0.000 2.369 14 E HA 0.092 4.442 4.350 -0.000 0.000 0.255 14 E C 0.080 176.686 176.600 0.011 0.000 1.172 14 E CA -0.027 56.380 56.400 0.011 0.000 0.932 14 E CB 0.789 30.495 29.700 0.009 0.000 1.040 14 E HN 0.745 nan 8.360 nan 0.000 0.454 22 G N 0.993 109.799 108.800 0.010 0.000 2.818 22 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.203 22 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.203 22 G C 0.102 175.009 174.900 0.012 0.000 1.172 22 G CA 0.594 45.700 45.100 0.011 0.000 0.828 22 G HN 0.356 nan 8.290 nan 0.000 0.526 23 S N -0.171 115.536 115.700 0.012 0.000 2.474 23 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 23 S C 0.422 175.031 174.600 0.014 0.000 1.227 23 S CA -0.563 57.645 58.200 0.013 0.000 1.050 23 S CB 1.774 64.981 63.200 0.012 0.000 0.939 23 S HN 0.196 nan 8.310 nan 0.000 0.490 24 S N 2.310 118.019 115.700 0.016 0.000 2.558 24 S HA 0.048 4.518 4.470 -0.000 0.000 0.293 24 S C 0.943 175.553 174.600 0.017 0.000 1.292 24 S CA -0.174 58.037 58.200 0.018 0.000 1.063 24 S CB 0.132 63.344 63.200 0.020 0.000 0.831 24 S HN 0.762 nan 8.310 nan 0.000 0.499 25 K N 2.786 123.196 120.400 0.017 0.000 2.399 25 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 25 K C -0.079 176.531 176.600 0.017 0.000 1.103 25 K CA 0.232 56.529 56.287 0.016 0.000 0.986 25 K CB 0.330 32.839 32.500 0.015 0.000 0.952 25 K HN 0.482 nan 8.250 nan 0.000 0.541 26 K N 1.116 121.527 120.400 0.019 0.000 2.318 26 K HA 0.468 4.788 4.320 -0.000 0.000 0.249 26 K C -0.768 175.847 176.600 0.025 0.000 0.942 26 K CA -0.586 55.714 56.287 0.021 0.000 0.808 26 K CB 2.501 35.013 32.500 0.020 0.000 1.189 26 K HN -0.050 nan 8.250 nan 0.000 0.428 27 A N 1.699 124.535 122.820 0.026 0.000 2.477 27 A HA 0.167 4.487 4.320 -0.000 0.000 0.246 27 A C 0.623 178.231 177.584 0.040 0.000 1.078 27 A CA -0.018 52.038 52.037 0.033 0.000 0.770 27 A CB -0.096 18.923 19.000 0.032 0.000 1.011 27 A HN 0.748 nan 8.150 nan 0.000 0.494 28 S N 2.000 117.729 115.700 0.047 0.000 2.600 28 S HA 0.425 4.895 4.470 -0.000 0.000 0.265 28 S C 1.297 175.938 174.600 0.069 0.000 1.325 28 S CA -0.092 58.142 58.200 0.057 0.000 1.002 28 S CB 1.077 64.314 63.200 0.063 0.000 0.921 28 S HN 1.640 nan 8.310 nan 0.000 0.554 29 A N 2.037 124.902 122.820 0.076 0.000 1.972 29 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 29 A C 2.370 180.022 177.584 0.113 0.000 1.169 29 A CA 1.718 53.803 52.037 0.080 0.000 0.635 29 A CB -1.612 17.435 19.000 0.078 0.000 0.810 29 A HN 1.341 nan 8.150 nan 0.000 0.446 30 A N -0.684 122.220 122.820 0.141 0.000 1.873 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 30 A C 2.157 179.848 177.584 0.179 0.000 1.186 30 A CA 2.072 54.241 52.037 0.220 0.000 0.616 30 A CB -0.552 18.559 19.000 0.185 0.000 0.823 30 A HN 0.532 nan 8.150 nan 0.000 0.442 31 Q N 0.235 120.103 119.800 0.113 0.000 2.096 31 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 31 Q C 1.773 177.826 176.000 0.088 0.000 0.982 31 Q CA 1.902 57.757 55.803 0.087 0.000 0.850 31 Q CB -0.590 28.186 28.738 0.063 0.000 0.901 31 Q HN 0.657 nan 8.270 nan 0.000 0.422 32 L N -0.573 120.701 121.223 0.087 0.000 2.109 32 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 32 L C 2.628 179.555 176.870 0.094 0.000 1.086 32 L CA 0.821 55.704 54.840 0.072 0.000 0.760 32 L CB -0.393 41.699 42.059 0.056 0.000 0.910 32 L HN 0.138 nan 8.230 nan 0.000 0.437 33 R N 0.185 120.772 120.500 0.145 0.000 2.073 33 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 33 R C 2.144 178.596 176.300 0.253 0.000 1.120 33 R CA 1.166 57.380 56.100 0.190 0.000 0.967 33 R CB -0.601 29.829 30.300 0.217 0.000 0.862 33 R HN 0.201 nan 8.270 nan 0.000 0.436 34 I N 1.604 122.328 120.570 0.257 0.000 2.315 34 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 34 I C 2.504 178.679 176.117 0.098 0.000 1.117 34 I CA 1.401 62.797 61.300 0.158 0.000 1.404 34 I CB -0.401 37.631 38.000 0.052 0.000 1.071 34 I HN 0.237 nan 8.210 nan 0.000 0.419 35 Q N 0.181 120.026 119.800 0.076 0.000 2.135 35 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 35 Q C 2.269 178.282 176.000 0.022 0.000 0.981 35 Q CA 1.731 57.551 55.803 0.029 0.000 0.856 35 Q CB -0.213 28.539 28.738 0.024 0.000 0.902 35 Q HN 0.309 nan 8.270 nan 0.000 0.425 36 K N 0.233 120.663 120.400 0.050 0.000 2.062 36 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 36 K C 1.337 177.962 176.600 0.042 0.000 1.051 36 K CA 1.687 57.997 56.287 0.039 0.000 0.941 36 K CB -0.038 32.491 32.500 0.049 0.000 0.719 36 K HN 0.264 nan 8.250 nan 0.000 0.440 37 D N 0.969 121.419 120.400 0.083 0.000 2.117 37 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 37 D C 1.896 178.209 176.300 0.022 0.000 0.982 37 D CA 0.685 54.736 54.000 0.085 0.000 0.828 37 D CB -0.042 40.868 40.800 0.184 0.000 0.967 37 D HN 0.121 nan 8.370 nan 0.000 0.464 38 I N 1.044 121.613 120.570 -0.003 0.000 2.286 38 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 38 I C 1.927 177.997 176.117 -0.078 0.000 1.115 38 I CA 1.040 62.298 61.300 -0.070 0.000 1.392 38 I CB -0.971 36.966 38.000 -0.104 0.000 1.065 38 I HN 0.156 nan 8.210 nan 0.000 0.418 39 N N 1.098 119.765 118.700 -0.056 0.000 2.494 39 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 39 N C 0.560 176.051 175.510 -0.033 0.000 1.076 39 N CA 0.627 53.645 53.050 -0.053 0.000 0.908 39 N CB 0.394 38.855 38.487 -0.043 0.000 0.967 39 N HN 0.336 nan 8.380 nan 0.000 0.449 40 E N 0.709 120.897 120.200 -0.020 0.000 2.569 40 E HA 0.132 4.482 4.350 -0.000 0.000 0.205 40 E C 0.056 176.647 176.600 -0.016 0.000 1.006 40 E CA -0.353 56.042 56.400 -0.009 0.000 0.985 40 E CB 0.476 30.178 29.700 0.004 0.000 1.060 40 E HN 0.365 nan 8.360 nan 0.000 0.460 41 L N 1.319 122.521 121.223 -0.034 0.000 2.485 41 L HA 0.026 4.366 4.340 -0.000 0.000 0.275 41 L C 0.329 177.187 176.870 -0.020 0.000 1.207 41 L CA 0.524 55.336 54.840 -0.047 0.000 0.855 41 L CB 0.296 42.315 42.059 -0.068 0.000 1.114 41 L HN 0.033 nan 8.230 nan 0.000 0.485 42 N N 3.440 122.130 118.700 -0.017 0.000 2.726 42 N HA 0.271 5.011 4.740 -0.000 0.000 0.253 42 N C -1.169 174.400 175.510 0.098 0.000 1.530 42 N CA -0.487 52.594 53.050 0.053 0.000 0.772 42 N CB 0.454 39.004 38.487 0.106 0.000 1.220 42 N HN 0.422 nan 8.380 nan 0.000 0.508 43 L N 1.955 123.216 121.223 0.063 0.000 2.455 43 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 43 L C -1.644 175.311 176.870 0.141 0.000 1.174 43 L CA -1.325 53.569 54.840 0.091 0.000 0.869 43 L CB 0.110 42.195 42.059 0.043 0.000 1.130 43 L HN 0.291 nan 8.230 nan 0.000 0.474 44 P HA 0.123 nan 4.420 nan 0.000 0.273 44 P C 0.258 177.617 177.300 0.099 0.000 1.250 44 P CA -0.519 62.673 63.100 0.153 0.000 0.793 44 P CB 0.655 32.459 31.700 0.174 0.000 1.011 45 K N -0.235 120.208 120.400 0.072 0.000 2.152 45 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 45 K C 1.628 178.262 176.600 0.058 0.000 1.048 45 K CA 2.011 58.331 56.287 0.055 0.000 0.933 45 K CB -0.668 31.858 32.500 0.042 0.000 0.721 45 K HN 0.649 nan 8.250 nan 0.000 0.447 46 T N -1.986 112.611 114.554 0.072 0.000 3.088 46 T HA 0.037 4.387 4.350 -0.000 0.000 0.259 46 T C 0.978 175.729 174.700 0.084 0.000 1.122 46 T CA -0.073 62.072 62.100 0.075 0.000 1.095 46 T CB -0.416 68.505 68.868 0.088 0.000 0.930 46 T HN 0.022 nan 8.240 nan 0.000 0.508 47 C N 1.745 121.100 119.300 0.092 0.000 2.399 47 C HA 0.811 5.271 4.460 -0.000 0.000 0.348 47 C C -0.339 174.687 174.990 0.061 0.000 1.183 47 C CA -1.216 57.856 59.018 0.091 0.000 2.023 47 C CB 1.311 29.116 27.740 0.108 0.000 2.361 47 C HN 0.596 nan 8.230 nan 0.000 0.521 48 D N 0.901 121.332 120.400 0.050 0.000 2.966 48 D HA 0.365 5.005 4.640 -0.000 0.000 0.222 48 D C -1.657 174.650 176.300 0.011 0.000 1.292 48 D CA -0.202 53.816 54.000 0.030 0.000 0.907 48 D CB 1.613 42.431 40.800 0.031 0.000 1.621 48 D HN 0.645 nan 8.370 nan 0.000 0.557 49 I N 2.328 122.890 120.570 -0.014 0.000 2.577 49 I HA 0.494 4.664 4.170 -0.000 0.000 0.305 49 I C -0.678 175.429 176.117 -0.017 0.000 0.986 49 I CA -0.133 61.124 61.300 -0.072 0.000 1.189 49 I CB 1.489 39.398 38.000 -0.152 0.000 1.355 49 I HN 0.462 nan 8.210 nan 0.000 0.476 50 S N 5.479 121.116 115.700 -0.105 0.000 2.536 50 S HA 0.608 5.077 4.470 -0.000 0.000 0.271 50 S C -1.409 173.111 174.600 -0.134 0.000 1.134 50 S CA -0.644 57.566 58.200 0.017 0.000 0.897 50 S CB 1.344 64.563 63.200 0.032 0.000 1.094 50 S HN 0.382 nan 8.310 nan 0.000 0.473 51 F N 2.565 122.535 119.950 0.033 0.000 2.445 51 F HA 0.485 5.012 4.527 -0.000 0.000 0.348 51 F C 1.660 177.485 175.800 0.042 0.000 1.125 51 F CA -0.713 57.323 58.000 0.061 0.000 0.983 51 F CB 1.885 40.902 39.000 0.029 0.000 1.198 51 F HN 0.844 nan 8.300 nan 0.000 0.436 52 S N 0.693 116.493 115.700 0.166 0.000 2.374 52 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 52 S C 0.484 175.152 174.600 0.113 0.000 1.037 52 S CA 1.597 59.863 58.200 0.109 0.000 1.024 52 S CB -0.170 63.071 63.200 0.068 0.000 0.861 52 S HN 0.603 nan 8.310 nan 0.000 0.456 53 D N 1.257 121.743 120.400 0.142 0.000 2.408 53 D HA 0.368 5.008 4.640 -0.000 0.000 0.243 53 D C -1.901 174.471 176.300 0.120 0.000 1.075 53 D CA -2.358 51.706 54.000 0.107 0.000 0.832 53 D CB 2.168 43.019 40.800 0.085 0.000 1.162 53 D HN 0.082 nan 8.370 nan 0.000 0.515 54 P HA -0.041 nan 4.420 nan 0.000 0.228 54 P C 0.281 177.565 177.300 -0.027 0.000 1.151 54 P CA 0.566 63.657 63.100 -0.015 0.000 0.770 54 P CB 0.693 32.372 31.700 -0.035 0.000 0.786 55 D N -0.697 119.713 120.400 0.016 0.000 2.354 55 D HA -0.017 4.622 4.640 -0.000 0.000 0.209 55 D C 0.383 176.709 176.300 0.044 0.000 1.015 55 D CA 0.732 54.741 54.000 0.015 0.000 0.867 55 D CB -0.125 40.686 40.800 0.018 0.000 0.933 55 D HN 0.143 nan 8.370 nan 0.000 0.520 56 D N 0.911 121.365 120.400 0.089 0.000 2.493 56 D HA 0.110 4.750 4.640 -0.000 0.000 0.235 56 D C 0.973 177.417 176.300 0.240 0.000 1.117 56 D CA -0.278 53.801 54.000 0.131 0.000 0.930 56 D CB 0.401 41.274 40.800 0.123 0.000 1.010 56 D HN 0.043 nan 8.370 nan 0.000 0.514 57 L N 2.631 123.973 121.223 0.199 0.000 2.610 57 L HA 0.087 4.427 4.340 -0.000 0.000 0.232 57 L C 1.932 179.043 176.870 0.400 0.000 1.149 57 L CA 0.171 55.206 54.840 0.325 0.000 0.872 57 L CB 0.048 42.179 42.059 0.121 0.000 0.992 57 L HN 0.308 nan 8.230 nan 0.000 0.447 58 L N -0.920 120.455 121.223 0.254 0.000 2.446 58 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 58 L C 0.401 177.315 176.870 0.074 0.000 1.116 58 L CA 0.407 55.337 54.840 0.149 0.000 0.844 58 L CB -0.049 42.045 42.059 0.059 0.000 0.970 58 L HN 0.349 nan 8.230 nan 0.000 0.457 59 N N 0.357 119.135 118.700 0.130 0.000 2.314 59 N HA 0.563 5.303 4.740 -0.000 0.000 0.294 59 N C -1.081 174.428 175.510 -0.001 0.000 1.029 59 N CA -0.218 52.803 53.050 -0.049 0.000 0.845 59 N CB 2.501 40.983 38.487 -0.009 0.000 1.321 59 N HN -0.080 nan 8.380 nan 0.000 0.481 60 F N -1.149 118.661 119.950 -0.233 0.000 2.926 60 F HA 0.559 5.086 4.527 -0.000 0.000 0.321 60 F C -1.505 174.107 175.800 -0.314 0.000 1.168 60 F CA -1.149 56.547 58.000 -0.507 0.000 0.890 60 F CB 1.312 39.545 39.000 -1.278 0.000 1.357 60 F HN 0.013 nan 8.300 nan 0.000 0.468 61 K N 1.145 121.521 120.400 -0.041 0.000 2.426 61 K HA 0.745 5.065 4.320 -0.000 0.000 0.251 61 K C -1.992 174.623 176.600 0.024 0.000 0.941 61 K CA -0.943 55.348 56.287 0.006 0.000 0.808 61 K CB 3.133 35.638 32.500 0.009 0.000 1.265 61 K HN 0.735 nan 8.250 nan 0.000 0.432 62 L N 1.649 122.925 121.223 0.088 0.000 2.346 62 L HA 0.553 4.893 4.340 -0.000 0.000 0.274 62 L C -1.461 175.531 176.870 0.203 0.000 1.007 62 L CA -0.704 54.186 54.840 0.084 0.000 0.818 62 L CB 1.977 44.049 42.059 0.022 0.000 1.284 62 L HN 0.359 nan 8.230 nan 0.000 0.424 63 V N 5.788 125.792 119.914 0.149 0.000 2.531 63 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 63 V C -0.309 175.886 176.094 0.168 0.000 1.034 63 V CA -0.396 61.999 62.300 0.158 0.000 0.865 63 V CB 1.599 33.464 31.823 0.071 0.000 0.995 63 V HN 0.569 nan 8.190 nan 0.000 0.424 64 I N 3.750 124.459 120.570 0.230 0.000 2.382 64 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 64 I C -0.596 175.589 176.117 0.113 0.000 1.002 64 I CA -0.197 61.219 61.300 0.194 0.000 1.135 64 I CB 1.652 39.812 38.000 0.268 0.000 1.288 64 I HN 0.524 nan 8.210 nan 0.000 0.448 65 C N 7.883 127.221 119.300 0.063 0.000 2.248 65 C HA 0.344 4.804 4.460 -0.000 0.000 0.320 65 C C -1.800 173.224 174.990 0.056 0.000 1.065 65 C CA -1.456 57.570 59.018 0.014 0.000 1.558 65 C CB -0.501 27.234 27.740 -0.008 0.000 1.787 65 C HN 0.503 nan 8.230 nan 0.000 0.426 66 P HA 0.191 nan 4.420 nan 0.000 0.270 66 P C -0.317 177.044 177.300 0.102 0.000 1.223 66 P CA 0.473 63.644 63.100 0.118 0.000 0.785 66 P CB 0.982 32.783 31.700 0.168 0.000 0.923 67 D N -1.474 118.982 120.400 0.094 0.000 2.650 67 D HA 0.235 4.875 4.640 -0.000 0.000 0.265 67 D C -0.013 176.327 176.300 0.066 0.000 1.339 67 D CA -0.258 53.783 54.000 0.069 0.000 0.816 67 D CB 0.369 41.199 40.800 0.049 0.000 1.091 67 D HN 0.360 nan 8.370 nan 0.000 0.483 68 E N -0.812 119.444 120.200 0.094 0.000 2.449 68 E HA 0.529 4.879 4.350 -0.000 0.000 0.278 68 E C 0.057 176.726 176.600 0.115 0.000 1.059 68 E CA -0.995 55.448 56.400 0.072 0.000 0.854 68 E CB 1.576 31.308 29.700 0.054 0.000 1.465 68 E HN 0.161 nan 8.360 nan 0.000 0.462 69 G N 0.078 108.901 108.800 0.039 0.000 2.801 69 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.244 69 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.244 69 G C 0.273 175.231 174.900 0.097 0.000 1.385 69 G CA 0.315 45.431 45.100 0.026 0.000 0.894 69 G HN 0.413 nan 8.290 nan 0.000 0.562 70 F N -1.410 118.667 119.950 0.211 0.000 2.346 70 F HA 0.043 4.570 4.527 -0.000 0.000 0.301 70 F C 2.102 177.816 175.800 -0.143 0.000 1.070 70 F CA 1.695 59.707 58.000 0.020 0.000 1.407 70 F CB -0.517 38.458 39.000 -0.042 0.000 1.072 70 F HN 0.379 nan 8.300 nan 0.000 0.543 71 Y N -0.091 120.450 120.300 0.401 0.000 2.467 71 Y HA 0.200 4.750 4.550 -0.000 0.000 0.250 71 Y C 1.113 177.155 175.900 0.238 0.000 1.155 71 Y CA -1.270 57.039 58.100 0.349 0.000 1.249 71 Y CB -0.524 38.195 38.460 0.431 0.000 1.146 71 Y HN -0.125 nan 8.280 nan 0.000 0.524 72 K N 0.961 121.522 120.400 0.267 0.000 2.569 72 K HA -0.078 4.242 4.320 -0.000 0.000 0.280 72 K C 0.691 177.351 176.600 0.100 0.000 0.984 72 K CA 1.393 57.773 56.287 0.155 0.000 1.064 72 K CB 0.119 32.674 32.500 0.091 0.000 0.866 72 K HN 0.325 nan 8.250 nan 0.000 0.492 73 S N 0.209 115.945 115.700 0.060 0.000 2.827 73 S HA -0.122 4.348 4.470 -0.000 0.000 0.269 73 S C 0.145 174.721 174.600 -0.039 0.000 1.323 73 S CA 0.711 58.916 58.200 0.009 0.000 1.176 73 S CB -1.538 61.665 63.200 0.005 0.000 1.436 73 S HN 1.022 nan 8.310 nan 0.000 0.673 74 G N 0.443 109.211 108.800 -0.054 0.000 2.601 74 G HA2 0.669 4.628 3.960 -0.000 0.000 0.317 74 G HA3 0.669 4.628 3.960 -0.000 0.000 0.317 74 G C -0.952 173.640 174.900 -0.513 0.000 1.246 74 G CA -0.538 44.385 45.100 -0.295 0.000 1.012 74 G HN 0.191 nan 8.290 nan 0.000 0.494 75 K N 0.010 119.900 120.400 -0.850 0.000 2.471 75 K HA 0.504 4.824 4.320 -0.000 0.000 0.252 75 K C -1.825 174.210 176.600 -0.941 0.000 0.938 75 K CA -0.553 55.346 56.287 -0.647 0.000 0.796 75 K CB 1.386 33.696 32.500 -0.316 0.000 1.161 75 K HN 0.326 nan 8.250 nan 0.000 0.425 76 F N 2.762 122.647 119.950 -0.108 0.000 2.518 76 F HA 0.334 4.861 4.527 -0.000 0.000 0.323 76 F C -0.142 175.599 175.800 -0.099 0.000 1.129 76 F CA -1.104 56.809 58.000 -0.146 0.000 0.920 76 F CB 2.004 40.887 39.000 -0.196 0.000 1.160 76 F HN -0.015 nan 8.300 nan 0.000 0.440 77 V N 4.560 124.444 119.914 -0.051 0.000 2.318 77 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 77 V C -0.532 175.480 176.094 -0.137 0.000 1.030 77 V CA -0.618 61.665 62.300 -0.027 0.000 0.844 77 V CB 0.174 31.978 31.823 -0.031 0.000 1.015 77 V HN 0.486 nan 8.190 nan 0.000 0.460 78 F N 2.879 122.919 119.950 0.151 0.000 2.422 78 F HA 0.606 5.132 4.527 -0.000 0.000 0.333 78 F C 0.747 176.648 175.800 0.168 0.000 1.095 78 F CA -0.357 57.747 58.000 0.174 0.000 1.038 78 F CB 2.033 41.199 39.000 0.277 0.000 1.156 78 F HN 0.475 nan 8.300 nan 0.000 0.483 79 S N 2.399 118.274 115.700 0.290 0.000 2.501 79 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 79 S C -1.208 173.502 174.600 0.184 0.000 1.096 79 S CA -0.607 57.691 58.200 0.162 0.000 1.063 79 S CB 0.918 64.132 63.200 0.023 0.000 1.042 79 S HN 0.303 nan 8.310 nan 0.000 0.494 80 F N 1.476 121.161 119.950 -0.442 0.000 2.458 80 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 80 F C 0.401 175.821 175.800 -0.632 0.000 1.114 80 F CA -0.986 56.629 58.000 -0.642 0.000 0.987 80 F CB 2.130 40.380 39.000 -1.249 0.000 1.130 80 F HN 0.690 nan 8.300 nan 0.000 0.458 81 K N 3.254 123.477 120.400 -0.295 0.000 2.559 81 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 81 K C -1.721 174.749 176.600 -0.216 0.000 0.958 81 K CA -0.427 55.722 56.287 -0.230 0.000 0.901 81 K CB 1.304 33.707 32.500 -0.162 0.000 1.124 81 K HN 0.450 nan 8.250 nan 0.000 0.437 82 V N 3.652 123.448 119.914 -0.195 0.000 2.432 82 V HA 0.357 4.476 4.120 -0.000 0.000 0.271 82 V C 0.962 176.997 176.094 -0.098 0.000 1.046 82 V CA -0.403 61.778 62.300 -0.198 0.000 0.945 82 V CB 1.079 32.739 31.823 -0.271 0.000 0.992 82 V HN 0.901 nan 8.190 nan 0.000 0.471 83 G N 2.938 111.706 108.800 -0.054 0.000 2.543 83 G HA2 0.291 4.251 3.960 -0.000 0.000 0.290 83 G HA3 0.291 4.251 3.960 -0.000 0.000 0.290 83 G C 0.349 175.283 174.900 0.056 0.000 1.310 83 G CA -0.359 44.739 45.100 -0.003 0.000 1.025 83 G HN 0.540 nan 8.290 nan 0.000 0.502 84 Q N -0.348 119.485 119.800 0.056 0.000 2.482 84 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 84 Q C 1.769 177.835 176.000 0.110 0.000 0.961 84 Q CA 0.569 56.420 55.803 0.080 0.000 0.945 84 Q CB 0.626 29.398 28.738 0.056 0.000 1.012 84 Q HN 0.586 nan 8.270 nan 0.000 0.515 85 G N -0.948 107.926 108.800 0.123 0.000 3.277 85 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.243 85 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.243 85 G C -0.082 174.931 174.900 0.189 0.000 1.107 85 G CA -0.335 44.855 45.100 0.150 0.000 0.771 85 G HN 0.202 nan 8.290 nan 0.000 0.544 86 Y N 2.558 122.889 120.300 0.051 0.000 2.497 86 Y HA 0.290 4.840 4.550 -0.000 0.000 0.334 86 Y C -1.342 174.568 175.900 0.018 0.000 1.199 86 Y CA -1.794 56.338 58.100 0.053 0.000 1.425 86 Y CB 1.660 40.148 38.460 0.047 0.000 1.291 86 Y HN -0.007 nan 8.280 nan 0.000 0.562 87 P HA 0.078 nan 4.420 nan 0.000 0.261 87 P C -0.079 177.143 177.300 -0.130 0.000 1.352 87 P CA 0.846 63.511 63.100 -0.725 0.000 0.891 87 P CB 0.034 31.267 31.700 -0.778 0.000 1.383 88 H N -0.936 118.198 119.070 0.107 0.000 2.436 88 H HA 0.071 4.627 4.556 -0.000 0.000 0.294 88 H C 0.293 175.791 175.328 0.284 0.000 1.048 88 H CA 0.593 56.748 56.048 0.179 0.000 1.353 88 H CB 0.223 30.036 29.762 0.084 0.000 1.414 88 H HN 0.149 nan 8.280 nan 0.000 0.536 89 D N 0.863 121.410 120.400 0.244 0.000 2.181 89 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 89 D C -2.237 173.896 176.300 -0.277 0.000 1.020 89 D CA -1.981 52.039 54.000 0.034 0.000 0.891 89 D CB 1.650 42.467 40.800 0.029 0.000 1.187 89 D HN 0.081 nan 8.370 nan 0.000 0.443 90 P HA 0.373 nan 4.420 nan 0.000 0.279 90 P C -2.713 174.251 177.300 -0.559 0.000 1.276 90 P CA -1.532 60.760 63.100 -1.347 0.000 0.801 90 P CB 0.103 30.882 31.700 -1.534 0.000 1.127 91 P HA 0.290 nan 4.420 nan 0.000 0.277 91 P C -0.379 176.681 177.300 -0.400 0.000 1.240 91 P CA -0.192 62.698 63.100 -0.350 0.000 0.798 91 P CB 0.438 31.942 31.700 -0.328 0.000 0.979 92 K N 1.412 121.615 120.400 -0.329 0.000 2.258 92 K HA 0.394 4.714 4.320 -0.000 0.000 0.284 92 K C -1.207 175.163 176.600 -0.384 0.000 1.051 92 K CA -0.402 55.709 56.287 -0.293 0.000 0.923 92 K CB 0.267 32.648 32.500 -0.197 0.000 1.046 92 K HN 0.160 nan 8.250 nan 0.000 0.474 93 V N 4.355 124.040 119.914 -0.382 0.000 2.531 93 V HA 0.345 4.464 4.120 -0.000 0.000 0.301 93 V C -0.724 175.284 176.094 -0.142 0.000 1.034 93 V CA -0.880 61.174 62.300 -0.411 0.000 0.865 93 V CB 1.633 33.045 31.823 -0.685 0.000 0.995 93 V HN 0.670 nan 8.190 nan 0.000 0.424 94 K N 2.734 123.116 120.400 -0.030 0.000 2.316 94 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 94 K C -1.004 175.647 176.600 0.085 0.000 0.934 94 K CA -0.268 56.031 56.287 0.019 0.000 0.802 94 K CB 1.762 34.245 32.500 -0.027 0.000 1.171 94 K HN 0.778 nan 8.250 nan 0.000 0.426 95 C N 3.614 122.921 119.300 0.012 0.000 2.369 95 C HA 0.377 4.836 4.460 -0.000 0.000 0.358 95 C C 0.587 175.484 174.990 -0.155 0.000 1.274 95 C CA -0.159 58.725 59.018 -0.223 0.000 1.935 95 C CB -0.183 27.384 27.740 -0.289 0.000 2.431 95 C HN 0.990 nan 8.230 nan 0.000 0.545 96 E N 1.574 121.666 120.200 -0.179 0.000 2.489 96 E HA 0.077 4.427 4.350 -0.000 0.000 0.204 96 E C 0.018 176.571 176.600 -0.078 0.000 1.006 96 E CA 0.202 56.545 56.400 -0.095 0.000 0.936 96 E CB 0.600 30.261 29.700 -0.065 0.000 1.002 96 E HN 0.662 nan 8.360 nan 0.000 0.488 97 T N 1.857 116.355 114.554 -0.093 0.000 2.744 97 T HA 0.241 4.591 4.350 -0.000 0.000 0.291 97 T C -0.126 174.609 174.700 0.058 0.000 0.957 97 T CA -0.349 61.747 62.100 -0.007 0.000 1.002 97 T CB 1.042 69.942 68.868 0.053 0.000 0.919 97 T HN 0.074 nan 8.240 nan 0.000 0.468 98 M N 5.143 124.774 119.600 0.052 0.000 2.246 98 M HA 0.419 4.899 4.480 -0.000 0.000 0.350 98 M C -0.775 175.678 176.300 0.253 0.000 1.406 98 M CA 0.279 55.622 55.300 0.073 0.000 1.089 98 M CB 0.145 32.725 32.600 -0.034 0.000 1.782 98 M HN 0.502 nan 8.290 nan 0.000 0.457 99 V N 6.275 126.406 119.914 0.361 0.000 3.120 99 V HA 0.376 4.496 4.120 -0.000 0.000 0.303 99 V C -2.242 174.245 176.094 0.655 0.000 1.238 99 V CA -0.752 61.881 62.300 0.554 0.000 1.008 99 V CB 2.325 34.457 31.823 0.516 0.000 1.064 99 V HN 0.748 nan 8.190 nan 0.000 0.434 100 Y N 6.265 126.777 120.300 0.353 0.000 2.477 100 Y HA 0.666 5.216 4.550 -0.000 0.000 0.349 100 Y C -0.327 175.747 175.900 0.290 0.000 0.977 100 Y CA 0.181 58.327 58.100 0.078 0.000 1.214 100 Y CB 0.028 38.154 38.460 -0.557 0.000 1.124 100 Y HN 0.844 nan 8.280 nan 0.000 0.521 101 H N 7.345 126.358 119.070 -0.094 0.000 3.029 101 H HA 0.242 4.798 4.556 -0.000 0.000 0.358 101 H C -2.512 172.712 175.328 -0.173 0.000 1.129 101 H CA -1.957 54.044 56.048 -0.077 0.000 1.230 101 H CB 2.936 32.611 29.762 -0.143 0.000 1.827 101 H HN 0.339 nan 8.280 nan 0.000 0.530 102 P HA -0.060 nan 4.420 nan 0.000 0.218 102 P C 0.140 177.356 177.300 -0.140 0.000 1.148 102 P CA 1.483 64.383 63.100 -0.334 0.000 0.822 102 P CB 0.325 31.764 31.700 -0.435 0.000 0.784 103 N N -1.544 117.180 118.700 0.040 0.000 2.230 103 N HA 0.200 4.940 4.740 -0.000 0.000 0.202 103 N C -0.089 175.471 175.510 0.084 0.000 1.119 103 N CA -0.065 53.041 53.050 0.093 0.000 0.851 103 N CB 0.284 38.827 38.487 0.095 0.000 0.990 103 N HN 0.130 nan 8.380 nan 0.000 0.497 104 I N 1.192 121.833 120.570 0.118 0.000 2.447 104 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 104 I C -0.712 175.439 176.117 0.057 0.000 1.023 104 I CA -1.102 60.228 61.300 0.050 0.000 1.083 104 I CB 1.449 39.455 38.000 0.010 0.000 1.245 104 I HN 0.045 nan 8.210 nan 0.000 0.434 105 D N 6.623 127.043 120.400 0.033 0.000 2.451 105 D HA 0.194 4.834 4.640 -0.000 0.000 0.259 105 D C 0.658 176.975 176.300 0.028 0.000 1.201 105 D CA -0.509 53.511 54.000 0.032 0.000 1.028 105 D CB 1.369 42.176 40.800 0.013 0.000 1.095 105 D HN 0.436 nan 8.370 nan 0.000 0.539 106 L N -0.295 120.936 121.223 0.013 0.000 2.610 106 L HA 0.007 4.347 4.340 -0.000 0.000 0.232 106 L C 1.488 178.340 176.870 -0.030 0.000 1.149 106 L CA 0.399 55.225 54.840 -0.023 0.000 0.872 106 L CB -0.280 41.744 42.059 -0.058 0.000 0.992 106 L HN 0.313 nan 8.230 nan 0.000 0.447 107 E N 0.034 120.223 120.200 -0.019 0.000 2.452 107 E HA 0.121 4.471 4.350 -0.000 0.000 0.197 107 E C 1.635 178.220 176.600 -0.025 0.000 1.022 107 E CA 0.824 57.210 56.400 -0.024 0.000 0.890 107 E CB 0.872 30.560 29.700 -0.020 0.000 0.918 107 E HN 0.421 nan 8.360 nan 0.000 0.496 108 G N 1.608 110.396 108.800 -0.020 0.000 2.218 108 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 108 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 108 G C 0.195 175.089 174.900 -0.010 0.000 0.994 108 G CA -0.345 44.741 45.100 -0.023 0.000 0.637 108 G HN 0.126 nan 8.290 nan 0.000 0.505 109 N N 0.829 119.522 118.700 -0.012 0.000 2.454 109 N HA 0.361 5.101 4.740 -0.000 0.000 0.260 109 N C 0.254 175.763 175.510 -0.002 0.000 1.218 109 N CA 0.583 53.624 53.050 -0.015 0.000 0.904 109 N CB 1.791 40.265 38.487 -0.021 0.000 1.065 109 N HN 0.238 nan 8.380 nan 0.000 0.462 110 V N 0.637 120.548 119.914 -0.005 0.000 2.769 110 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 110 V C 0.265 176.337 176.094 -0.037 0.000 1.058 110 V CA -0.995 61.302 62.300 -0.005 0.000 0.952 110 V CB 1.716 33.555 31.823 0.026 0.000 1.019 110 V HN 0.727 nan 8.190 nan 0.000 0.445 111 A N 4.043 126.840 122.820 -0.038 0.000 2.938 111 A HA 0.683 5.003 4.320 -0.000 0.000 0.344 111 A C -0.928 176.631 177.584 -0.040 0.000 1.142 111 A CA -0.229 51.786 52.037 -0.037 0.000 0.841 111 A CB 0.019 19.004 19.000 -0.024 0.000 1.083 111 A HN 0.655 nan 8.150 nan 0.000 0.479 112 L N 2.359 123.551 121.223 -0.052 0.000 2.295 112 L HA 0.385 4.725 4.340 -0.000 0.000 0.285 112 L C 1.298 178.160 176.870 -0.013 0.000 1.035 112 L CA -0.401 54.415 54.840 -0.039 0.000 0.806 112 L CB 0.761 42.782 42.059 -0.064 0.000 1.214 112 L HN 0.683 nan 8.230 nan 0.000 0.426 113 N N 6.151 124.854 118.700 0.005 0.000 2.011 113 N HA -0.294 4.446 4.740 -0.000 0.000 0.199 113 N C 1.447 176.991 175.510 0.057 0.000 1.047 113 N CA 2.705 55.767 53.050 0.021 0.000 0.863 113 N CB -1.007 37.489 38.487 0.017 0.000 1.056 113 N HN 0.821 nan 8.380 nan 0.000 0.427 114 I N -2.925 117.694 120.570 0.082 0.000 3.102 114 I HA -0.031 4.139 4.170 -0.000 0.000 0.278 114 I C 1.259 177.525 176.117 0.249 0.000 1.316 114 I CA 0.946 62.353 61.300 0.178 0.000 1.425 114 I CB -0.209 37.903 38.000 0.187 0.000 1.073 114 I HN -0.039 nan 8.210 nan 0.000 0.503 115 L N 0.584 121.858 121.223 0.085 0.000 2.616 115 L HA 0.220 4.560 4.340 -0.000 0.000 0.229 115 L C 2.119 178.960 176.870 -0.049 0.000 1.110 115 L CA 0.656 55.473 54.840 -0.039 0.000 0.884 115 L CB -0.403 41.586 42.059 -0.118 0.000 1.115 115 L HN 0.298 nan 8.230 nan 0.000 0.481 116 R N -1.619 118.896 120.500 0.024 0.000 2.580 116 R HA 0.276 4.616 4.340 -0.000 0.000 0.161 116 R C 1.297 177.636 176.300 0.066 0.000 1.659 116 R CA -0.001 56.108 56.100 0.015 0.000 1.325 116 R CB 0.087 30.385 30.300 -0.003 0.000 1.254 116 R HN 0.048 nan 8.270 nan 0.000 0.474 117 E N 0.716 120.955 120.200 0.066 0.000 2.251 117 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 117 E C 0.358 177.011 176.600 0.088 0.000 0.964 117 E CA 0.330 56.771 56.400 0.069 0.000 0.868 117 E CB 0.406 30.128 29.700 0.036 0.000 0.828 117 E HN 0.211 nan 8.360 nan 0.000 0.481 118 D N 0.095 120.550 120.400 0.091 0.000 2.336 118 D HA -0.068 4.572 4.640 -0.000 0.000 0.229 118 D C -0.219 176.146 176.300 0.107 0.000 1.061 118 D CA 0.013 54.056 54.000 0.070 0.000 0.875 118 D CB -0.194 40.632 40.800 0.044 0.000 0.904 118 D HN 0.235 nan 8.370 nan 0.000 0.525 119 W N 2.182 123.473 121.300 -0.015 0.000 2.193 119 W HA 0.126 4.786 4.660 -0.000 0.000 0.338 119 W C -0.377 176.133 176.519 -0.015 0.000 1.310 119 W CA 0.229 57.566 57.345 -0.014 0.000 1.243 119 W CB 0.509 29.963 29.460 -0.011 0.000 1.165 119 W HN -0.255 nan 8.180 nan 0.000 0.566 120 K N 6.242 125.966 120.400 -1.127 0.000 2.523 120 K HA 0.155 4.475 4.320 -0.000 0.000 0.257 120 K C -1.803 174.022 176.600 -1.292 0.000 0.932 120 K CA -1.538 54.229 56.287 -0.866 0.000 0.812 120 K CB 2.683 34.906 32.500 -0.461 0.000 1.326 120 K HN 0.149 nan 8.250 nan 0.000 0.433 121 P HA -0.135 nan 4.420 nan 0.000 0.228 121 P C 1.202 178.230 177.300 -0.453 0.000 1.151 121 P CA 0.890 63.666 63.100 -0.540 0.000 0.770 121 P CB 0.058 31.573 31.700 -0.308 0.000 0.786 122 V N -3.399 116.265 119.914 -0.416 0.000 2.871 122 V HA -0.001 4.119 4.120 -0.000 0.000 0.256 122 V C 1.214 177.146 176.094 -0.270 0.000 1.082 122 V CA 0.491 62.630 62.300 -0.269 0.000 1.105 122 V CB -1.339 30.365 31.823 -0.199 0.000 0.713 122 V HN -0.139 nan 8.190 nan 0.000 0.473 123 L N 2.352 123.301 121.223 -0.457 0.000 2.452 123 L HA 0.474 4.814 4.340 -0.000 0.000 0.267 123 L C 0.745 177.559 176.870 -0.093 0.000 1.188 123 L CA 0.740 55.380 54.840 -0.334 0.000 0.821 123 L CB 0.841 42.547 42.059 -0.588 0.000 1.102 123 L HN 0.536 nan 8.230 nan 0.000 0.470 124 T N -2.480 112.133 114.554 0.100 0.000 2.831 124 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 124 T C 1.159 176.037 174.700 0.297 0.000 1.070 124 T CA -0.885 61.356 62.100 0.234 0.000 1.010 124 T CB 1.121 70.061 68.868 0.119 0.000 1.264 124 T HN 0.235 nan 8.240 nan 0.000 0.532 125 I N 1.402 122.148 120.570 0.294 0.000 2.194 125 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 125 I C 2.388 178.557 176.117 0.086 0.000 1.093 125 I CA 1.335 62.790 61.300 0.260 0.000 1.355 125 I CB -1.728 36.378 38.000 0.176 0.000 1.046 125 I HN 0.649 nan 8.210 nan 0.000 0.413 126 N N 0.959 119.628 118.700 -0.051 0.000 2.061 126 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 126 N C 2.032 177.314 175.510 -0.380 0.000 1.030 126 N CA 1.768 54.624 53.050 -0.323 0.000 0.856 126 N CB -0.398 37.906 38.487 -0.305 0.000 1.023 126 N HN 0.264 nan 8.380 nan 0.000 0.424 127 S N 0.991 116.634 115.700 -0.095 0.000 2.374 127 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 127 S C 2.110 176.765 174.600 0.092 0.000 1.037 127 S CA 0.821 59.040 58.200 0.031 0.000 1.024 127 S CB -0.220 63.035 63.200 0.092 0.000 0.861 127 S HN 0.306 nan 8.310 nan 0.000 0.456 128 I N 0.997 121.658 120.570 0.151 0.000 2.252 128 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 128 I C 1.972 178.179 176.117 0.149 0.000 1.102 128 I CA 1.128 62.536 61.300 0.181 0.000 1.385 128 I CB -0.359 37.803 38.000 0.271 0.000 1.064 128 I HN 0.254 nan 8.210 nan 0.000 0.414 129 I N -0.311 120.318 120.570 0.097 0.000 2.286 129 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 129 I C 2.335 178.554 176.117 0.170 0.000 1.115 129 I CA 1.703 63.045 61.300 0.070 0.000 1.392 129 I CB -0.441 37.525 38.000 -0.057 0.000 1.065 129 I HN 0.224 nan 8.210 nan 0.000 0.418 130 Y N 0.587 120.948 120.300 0.101 0.000 2.184 130 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 130 Y C 2.775 178.739 175.900 0.106 0.000 1.129 130 Y CA 0.421 58.581 58.100 0.099 0.000 1.144 130 Y CB -0.627 37.881 38.460 0.080 0.000 0.995 130 Y HN 0.165 nan 8.280 nan 0.000 0.513 131 G N 0.445 109.388 108.800 0.238 0.000 2.469 131 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 131 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 131 G C 1.596 176.563 174.900 0.111 0.000 1.136 131 G CA 0.885 46.073 45.100 0.146 0.000 0.759 131 G HN 0.272 nan 8.290 nan 0.000 0.562 132 L N -0.338 120.919 121.223 0.056 0.000 2.044 132 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 132 L C 3.004 179.899 176.870 0.042 0.000 1.075 132 L CA 1.557 56.348 54.840 -0.080 0.000 0.747 132 L CB -0.529 41.388 42.059 -0.238 0.000 0.903 132 L HN 0.361 nan 8.230 nan 0.000 0.435 133 Q N -0.292 119.613 119.800 0.175 0.000 2.077 133 Q HA -0.321 4.019 4.340 -0.000 0.000 0.206 133 Q C 2.224 178.372 176.000 0.247 0.000 0.989 133 Q CA 2.212 58.171 55.803 0.261 0.000 0.853 133 Q CB -0.405 28.492 28.738 0.266 0.000 0.907 133 Q HN 0.509 nan 8.270 nan 0.000 0.418 134 Y N 0.553 120.921 120.300 0.115 0.000 2.483 134 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 134 Y C 1.719 177.654 175.900 0.059 0.000 1.143 134 Y CA 0.918 59.072 58.100 0.091 0.000 1.289 134 Y CB 0.076 38.576 38.460 0.067 0.000 0.983 134 Y HN 0.161 nan 8.280 nan 0.000 0.556 135 L N -1.407 119.852 121.223 0.060 0.000 2.141 135 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 135 L C 1.618 178.360 176.870 -0.213 0.000 1.094 135 L CA 1.183 55.949 54.840 -0.123 0.000 0.763 135 L CB -0.436 41.404 42.059 -0.365 0.000 0.908 135 L HN 0.238 nan 8.230 nan 0.000 0.437 136 F N -0.839 119.058 119.950 -0.088 0.000 2.615 136 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 136 F C 2.063 177.938 175.800 0.124 0.000 1.124 136 F CA 0.363 58.296 58.000 -0.112 0.000 1.451 136 F CB 0.028 38.917 39.000 -0.186 0.000 1.103 136 F HN -0.033 nan 8.300 nan 0.000 0.569 137 L N -0.917 120.385 121.223 0.132 0.000 2.049 137 L HA -0.014 4.326 4.340 -0.000 0.000 0.203 137 L C 0.243 177.177 176.870 0.107 0.000 1.074 137 L CA 1.045 55.921 54.840 0.061 0.000 0.749 137 L CB -0.069 41.846 42.059 -0.239 0.000 0.907 137 L HN -0.123 nan 8.230 nan 0.000 0.439 138 E N -0.475 119.643 120.200 -0.136 0.000 2.373 138 E HA 0.321 4.671 4.350 -0.000 0.000 0.251 138 E C -2.472 174.109 176.600 -0.032 0.000 0.923 138 E CA -2.255 54.135 56.400 -0.017 0.000 0.798 138 E CB 1.444 31.093 29.700 -0.085 0.000 1.303 138 E HN -0.134 nan 8.360 nan 0.000 0.412 139 P HA 0.106 nan 4.420 nan 0.000 0.269 139 P C -0.819 176.391 177.300 -0.150 0.000 1.215 139 P CA -0.241 62.742 63.100 -0.193 0.000 0.780 139 P CB 0.497 31.898 31.700 -0.498 0.000 0.898 140 N N 2.592 121.225 118.700 -0.111 0.000 2.485 140 N HA 0.193 4.933 4.740 -0.000 0.000 0.243 140 N C -1.982 173.457 175.510 -0.119 0.000 0.987 140 N CA -2.387 50.618 53.050 -0.075 0.000 0.940 140 N CB 0.540 39.016 38.487 -0.019 0.000 1.122 140 N HN 0.177 nan 8.380 nan 0.000 0.509 141 P HA 0.077 nan 4.420 nan 0.000 0.253 141 P C -0.180 177.069 177.300 -0.085 0.000 1.260 141 P CA 0.452 63.470 63.100 -0.136 0.000 0.800 141 P CB 0.599 32.204 31.700 -0.158 0.000 1.162 142 E N -0.285 119.877 120.200 -0.063 0.000 2.415 142 E HA 0.045 4.395 4.350 -0.000 0.000 0.197 142 E C 0.173 176.752 176.600 -0.036 0.000 1.007 142 E CA 0.597 56.972 56.400 -0.042 0.000 0.890 142 E CB 0.084 29.766 29.700 -0.030 0.000 0.891 142 E HN 0.173 nan 8.360 nan 0.000 0.496 143 D N 0.929 121.305 120.400 -0.040 0.000 2.656 143 D HA 0.154 4.794 4.640 -0.000 0.000 0.303 143 D C -2.685 173.592 176.300 -0.040 0.000 1.199 143 D CA -1.933 52.047 54.000 -0.032 0.000 0.797 143 D CB 1.118 41.904 40.800 -0.023 0.000 1.170 143 D HN -0.109 nan 8.370 nan 0.000 0.509 144 P HA 0.207 nan 4.420 nan 0.000 0.293 144 P C 0.579 177.858 177.300 -0.034 0.000 1.300 144 P CA -0.445 62.623 63.100 -0.054 0.000 0.792 144 P CB 1.989 33.649 31.700 -0.066 0.000 0.925 145 L N 2.728 123.935 121.223 -0.027 0.000 2.554 145 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 145 L C 1.091 177.957 176.870 -0.006 0.000 1.104 145 L CA 0.470 55.302 54.840 -0.012 0.000 0.866 145 L CB 0.009 42.066 42.059 -0.003 0.000 1.047 145 L HN 0.476 nan 8.230 nan 0.000 0.468 146 N N -0.012 118.674 118.700 -0.024 0.000 2.804 146 N HA 0.116 4.856 4.740 -0.000 0.000 0.251 146 N C 0.734 176.219 175.510 -0.042 0.000 1.250 146 N CA -0.168 52.869 53.050 -0.021 0.000 0.820 146 N CB 0.590 39.048 38.487 -0.048 0.000 1.156 146 N HN -0.044 nan 8.380 nan 0.000 0.512 147 K N 0.931 121.322 120.400 -0.015 0.000 2.032 147 K HA -0.259 4.061 4.320 -0.000 0.000 0.218 147 K C 1.172 177.766 176.600 -0.010 0.000 1.054 147 K CA 1.780 58.058 56.287 -0.016 0.000 0.941 147 K CB 0.028 32.530 32.500 0.002 0.000 0.720 147 K HN 0.555 nan 8.250 nan 0.000 0.449 148 E N 0.158 120.375 120.200 0.028 0.000 2.070 148 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 148 E C 2.109 178.748 176.600 0.065 0.000 1.004 148 E CA 1.168 57.608 56.400 0.067 0.000 0.805 148 E CB -0.183 29.594 29.700 0.128 0.000 0.744 148 E HN 0.407 nan 8.360 nan 0.000 0.451 149 A N 1.304 124.109 122.820 -0.026 0.000 1.940 149 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 149 A C 2.351 179.868 177.584 -0.111 0.000 1.176 149 A CA 1.865 53.790 52.037 -0.186 0.000 0.631 149 A CB -0.597 18.057 19.000 -0.577 0.000 0.814 149 A HN 0.320 nan 8.150 nan 0.000 0.446 150 A N -0.251 122.483 122.820 -0.142 0.000 1.873 150 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 150 A C 2.057 179.552 177.584 -0.147 0.000 1.186 150 A CA 1.713 53.639 52.037 -0.185 0.000 0.616 150 A CB -0.603 18.313 19.000 -0.140 0.000 0.823 150 A HN 0.701 nan 8.150 nan 0.000 0.442 151 E N 0.217 120.376 120.200 -0.068 0.000 2.033 151 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 151 E C 1.881 178.463 176.600 -0.029 0.000 1.011 151 E CA 2.165 58.543 56.400 -0.037 0.000 0.815 151 E CB -0.323 29.378 29.700 0.002 0.000 0.755 151 E HN 0.278 nan 8.360 nan 0.000 0.451 152 V N 1.490 121.421 119.914 0.029 0.000 2.324 152 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 152 V C 2.617 178.708 176.094 -0.005 0.000 1.060 152 V CA 1.773 64.126 62.300 0.088 0.000 1.042 152 V CB -0.783 31.192 31.823 0.254 0.000 0.650 152 V HN 0.381 nan 8.190 nan 0.000 0.450 153 L N 0.219 121.299 121.223 -0.239 0.000 2.129 153 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 153 L C 2.388 179.077 176.870 -0.302 0.000 1.087 153 L CA 1.949 56.411 54.840 -0.630 0.000 0.757 153 L CB -0.721 40.676 42.059 -1.104 0.000 0.896 153 L HN 0.453 nan 8.230 nan 0.000 0.434 154 Q N -1.121 118.567 119.800 -0.186 0.000 2.036 154 Q HA -0.090 4.250 4.340 -0.000 0.000 0.195 154 Q C 1.937 177.908 176.000 -0.048 0.000 0.971 154 Q CA 1.478 57.218 55.803 -0.105 0.000 0.826 154 Q CB -0.276 28.411 28.738 -0.085 0.000 0.896 154 Q HN 0.507 nan 8.270 nan 0.000 0.449 155 N N 1.036 119.718 118.700 -0.028 0.000 2.062 155 N HA -0.094 4.646 4.740 -0.000 0.000 0.191 155 N C 0.493 176.014 175.510 0.019 0.000 1.042 155 N CA 0.962 54.011 53.050 -0.001 0.000 0.845 155 N CB -0.062 38.430 38.487 0.007 0.000 1.024 155 N HN 0.057 nan 8.380 nan 0.000 0.424 156 N N 0.313 119.036 118.700 0.037 0.000 2.558 156 N HA 0.166 4.906 4.740 -0.000 0.000 0.242 156 N C 0.233 175.808 175.510 0.107 0.000 0.979 156 N CA -0.161 52.929 53.050 0.067 0.000 0.931 156 N CB 1.220 39.751 38.487 0.075 0.000 1.122 156 N HN -0.028 nan 8.380 nan 0.000 0.508 157 R N 2.851 123.415 120.500 0.108 0.000 2.115 157 R HA 0.069 4.409 4.340 -0.000 0.000 0.226 157 R C 1.743 178.201 176.300 0.263 0.000 1.100 157 R CA 1.428 57.634 56.100 0.177 0.000 0.980 157 R CB 0.068 30.452 30.300 0.139 0.000 0.875 157 R HN 0.396 nan 8.270 nan 0.000 0.445 158 R N -0.198 120.404 120.500 0.170 0.000 2.075 158 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 158 R C 1.917 178.300 176.300 0.140 0.000 1.114 158 R CA 1.151 57.337 56.100 0.143 0.000 0.972 158 R CB -0.800 29.548 30.300 0.080 0.000 0.869 158 R HN 0.296 nan 8.270 nan 0.000 0.437 159 L N 0.077 121.375 121.223 0.126 0.000 2.042 159 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 159 L C 1.964 178.903 176.870 0.115 0.000 1.076 159 L CA 1.718 56.613 54.840 0.091 0.000 0.749 159 L CB -0.833 41.276 42.059 0.083 0.000 0.893 159 L HN 0.262 nan 8.230 nan 0.000 0.432 160 F N 0.840 120.824 119.950 0.057 0.000 2.043 160 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 160 F C 2.583 178.432 175.800 0.082 0.000 1.121 160 F CA 2.334 60.376 58.000 0.069 0.000 1.199 160 F CB -0.592 38.424 39.000 0.028 0.000 0.968 160 F HN 0.370 nan 8.300 nan 0.000 0.478 161 E N -0.304 120.029 120.200 0.221 0.000 2.097 161 E HA -0.331 4.019 4.350 -0.000 0.000 0.196 161 E C 2.322 178.887 176.600 -0.059 0.000 1.000 161 E CA 1.641 58.145 56.400 0.174 0.000 0.804 161 E CB -0.391 29.473 29.700 0.274 0.000 0.740 161 E HN 0.700 nan 8.360 nan 0.000 0.454 162 Q N 0.054 119.825 119.800 -0.048 0.000 1.967 162 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 162 Q C 2.058 177.943 176.000 -0.191 0.000 0.985 162 Q CA 1.693 57.442 55.803 -0.090 0.000 0.839 162 Q CB -0.079 28.627 28.738 -0.052 0.000 0.906 162 Q HN 0.323 nan 8.270 nan 0.000 0.423 163 N N -0.070 118.475 118.700 -0.258 0.000 2.184 163 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 163 N C 1.782 176.954 175.510 -0.563 0.000 1.011 163 N CA 1.328 54.107 53.050 -0.452 0.000 0.867 163 N CB -0.301 37.831 38.487 -0.592 0.000 0.993 163 N HN 0.128 nan 8.380 nan 0.000 0.433 164 V N 1.491 121.106 119.914 -0.500 0.000 2.283 164 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 164 V C 2.466 178.375 176.094 -0.310 0.000 1.039 164 V CA 1.392 63.407 62.300 -0.475 0.000 1.016 164 V CB -0.426 30.998 31.823 -0.665 0.000 0.650 164 V HN 0.218 nan 8.190 nan 0.000 0.449 165 Q N -0.007 119.655 119.800 -0.229 0.000 2.096 165 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 165 Q C 2.389 178.315 176.000 -0.123 0.000 0.982 165 Q CA 1.698 57.418 55.803 -0.138 0.000 0.850 165 Q CB -0.542 28.139 28.738 -0.095 0.000 0.901 165 Q HN 0.559 nan 8.270 nan 0.000 0.422 166 R N 0.662 121.071 120.500 -0.152 0.000 2.120 166 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 166 R C 2.187 178.406 176.300 -0.135 0.000 1.123 166 R CA 1.593 57.621 56.100 -0.121 0.000 0.975 166 R CB 0.071 30.296 30.300 -0.126 0.000 0.866 166 R HN 0.316 nan 8.270 nan 0.000 0.446 167 S N -0.184 115.380 115.700 -0.227 0.000 2.414 167 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 167 S C 2.047 176.599 174.600 -0.080 0.000 1.022 167 S CA 0.585 58.649 58.200 -0.227 0.000 0.958 167 S CB -0.106 62.800 63.200 -0.490 0.000 0.797 167 S HN 0.262 nan 8.310 nan 0.000 0.493 168 M N 1.226 120.793 119.600 -0.054 0.000 2.200 168 M HA 0.067 4.547 4.480 -0.000 0.000 0.265 168 M C 2.420 178.708 176.300 -0.020 0.000 1.066 168 M CA 1.097 56.400 55.300 0.004 0.000 1.127 168 M CB -0.282 32.328 32.600 0.018 0.000 1.379 168 M HN 0.296 nan 8.290 nan 0.000 0.420 169 R N 0.409 120.892 120.500 -0.028 0.000 2.189 169 R HA 0.088 4.428 4.340 -0.000 0.000 0.218 169 R C 0.464 176.774 176.300 0.017 0.000 1.074 169 R CA 0.632 56.727 56.100 -0.008 0.000 0.991 169 R CB -0.225 30.072 30.300 -0.006 0.000 0.883 169 R HN 0.476 nan 8.270 nan 0.000 0.457 170 G N -0.229 108.567 108.800 -0.006 0.000 3.367 170 G HA2 0.264 4.224 3.960 -0.000 0.000 0.686 170 G HA3 0.264 4.224 3.960 -0.000 0.000 0.686 170 G C -0.299 174.661 174.900 0.100 0.000 1.146 170 G CA -0.717 44.389 45.100 0.011 0.000 0.913 170 G HN 0.546 nan 8.290 nan 0.000 0.554 171 G N 0.447 109.233 108.800 -0.024 0.000 2.343 171 G HA2 0.603 4.563 3.960 -0.000 0.000 0.289 171 G HA3 0.603 4.563 3.960 -0.000 0.000 0.289 171 G C -1.305 173.691 174.900 0.160 0.000 1.295 171 G CA -0.399 44.881 45.100 0.301 0.000 0.869 171 G HN 1.257 nan 8.290 nan 0.000 0.522 172 Y N -0.612 119.798 120.300 0.184 0.000 2.496 172 Y HA 0.795 5.345 4.550 -0.000 0.000 0.331 172 Y C 0.566 176.479 175.900 0.021 0.000 1.140 172 Y CA -1.045 57.157 58.100 0.169 0.000 1.166 172 Y CB 1.842 40.411 38.460 0.181 0.000 1.249 172 Y HN 0.326 nan 8.280 nan 0.000 0.479 173 I N 1.797 122.495 120.570 0.214 0.000 2.478 173 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 173 I C 0.689 176.910 176.117 0.172 0.000 1.042 173 I CA -0.292 61.005 61.300 -0.005 0.000 1.067 173 I CB 1.005 38.803 38.000 -0.337 0.000 1.233 173 I HN 0.859 nan 8.210 nan 0.000 0.431 174 G N 5.948 114.820 108.800 0.120 0.000 2.602 174 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.310 174 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.310 174 G C 0.390 175.408 174.900 0.197 0.000 1.183 174 G CA 0.814 45.999 45.100 0.142 0.000 0.979 174 G HN 0.976 nan 8.290 nan 0.000 0.545 175 S N -0.609 115.235 115.700 0.239 0.000 2.809 175 S HA 0.568 5.038 4.470 -0.000 0.000 0.248 175 S C 0.044 174.866 174.600 0.370 0.000 1.071 175 S CA 1.052 59.425 58.200 0.288 0.000 1.059 175 S CB 0.707 64.005 63.200 0.163 0.000 0.923 175 S HN 1.900 nan 8.310 nan 0.000 0.516 176 T N 0.345 115.129 114.554 0.383 0.000 2.879 176 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 176 T C -1.351 173.340 174.700 -0.014 0.000 0.993 176 T CA -0.527 61.670 62.100 0.163 0.000 0.975 176 T CB 1.082 70.000 68.868 0.083 0.000 0.981 176 T HN 0.300 nan 8.240 nan 0.000 0.439 177 Y N 5.211 125.207 120.300 -0.506 0.000 2.404 177 Y HA 0.550 5.100 4.550 -0.000 0.000 0.344 177 Y C -1.172 174.515 175.900 -0.356 0.000 0.995 177 Y CA -1.416 56.242 58.100 -0.736 0.000 1.201 177 Y CB 0.091 38.021 38.460 -0.883 0.000 1.151 177 Y HN 0.620 nan 8.280 nan 0.000 0.517 178 F N 4.974 124.397 119.950 -0.880 0.000 2.411 178 F HA 0.244 4.771 4.527 -0.000 0.000 0.355 178 F C 0.536 175.855 175.800 -0.802 0.000 1.117 178 F CA -0.778 56.871 58.000 -0.584 0.000 1.139 178 F CB 0.572 39.396 39.000 -0.293 0.000 1.120 178 F HN 0.402 nan 8.300 nan 0.000 0.493 179 E N 2.708 122.696 120.200 -0.353 0.000 2.414 179 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 179 E C 0.320 176.867 176.600 -0.089 0.000 1.000 179 E CA -0.148 56.140 56.400 -0.187 0.000 0.914 179 E CB 0.474 30.138 29.700 -0.060 0.000 0.948 179 E HN 0.510 nan 8.360 nan 0.000 0.444 180 R N 2.142 122.617 120.500 -0.042 0.000 2.484 180 R HA -0.025 4.315 4.340 -0.000 0.000 0.293 180 R C 0.448 176.730 176.300 -0.030 0.000 1.023 180 R CA 0.242 56.332 56.100 -0.017 0.000 1.037 180 R CB -0.005 30.306 30.300 0.019 0.000 0.951 180 R HN 0.684 nan 8.270 nan 0.000 0.418 181 C N 4.556 123.827 119.300 -0.049 0.000 2.969 181 C HA 0.420 4.880 4.460 -0.000 0.000 0.260 181 C C 0.328 175.191 174.990 -0.213 0.000 1.618 181 C CA -1.071 57.869 59.018 -0.129 0.000 1.774 181 C CB -1.090 26.578 27.740 -0.120 0.000 3.063 181 C HN 0.631 nan 8.230 nan 0.000 0.506 182 L N 2.459 123.604 121.223 -0.130 0.000 2.461 182 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 182 L C 0.973 177.758 176.870 -0.143 0.000 1.197 182 L CA 0.391 55.154 54.840 -0.128 0.000 0.836 182 L CB 0.564 42.583 42.059 -0.068 0.000 1.105 182 L HN 0.462 nan 8.230 nan 0.000 0.477 183 K N 0.000 120.315 120.400 -0.142 0.000 2.780 183 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 183 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 183 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543