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 3ek6_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELSYRRILLK LSGEALMGDG DYGIDPKVIN RLAHEVIEAQ QAGAQVALVI DATA SEQUENCE GGGNIFRGAG LAASGMDRVT GDHMGMLATV INALAMQDAL EKLGAKVRVM DATA SEQUENCE SAIKINDVCE DFIRRRAIRH LEKGRIAIFA AGTGNPFFTT DSGAALRAIE DATA SEQUENCE IGADLLLKAT KVDGVYDKDP KKHSDAVRYD SLTYDEVIMQ GLEVMDTAAF DATA SEQUENCE ALARDSDLPL RIFGMSEPGV LLRILHGAQI GTLVQGRS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.679 176.600 0.131 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 3 E CB 0.000 29.708 29.700 0.014 0.000 0.812 4 L N 2.448 123.738 121.223 0.112 0.000 2.260 4 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 4 L C 0.324 177.190 176.870 -0.007 0.000 1.057 4 L CA 0.170 55.075 54.840 0.109 0.000 0.811 4 L CB 1.566 43.669 42.059 0.074 0.000 1.184 4 L HN 0.408 nan 8.230 nan 0.000 0.429 5 S N 3.746 119.408 115.700 -0.063 0.000 2.496 5 S HA 0.159 4.629 4.470 -0.000 0.000 0.224 5 S C -0.678 173.518 174.600 -0.673 0.000 0.996 5 S CA 0.579 58.578 58.200 -0.336 0.000 0.927 5 S CB -0.093 62.887 63.200 -0.366 0.000 0.774 5 S HN 0.493 nan 8.310 nan 0.000 0.524 6 Y N -0.003 120.296 120.300 -0.002 0.000 2.361 6 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 6 Y C 0.707 176.603 175.900 -0.006 0.000 1.044 6 Y CA -1.092 57.004 58.100 -0.008 0.000 1.085 6 Y CB 1.079 39.525 38.460 -0.025 0.000 1.194 6 Y HN -0.205 nan 8.280 nan 0.000 0.438 7 R N 1.840 122.420 120.500 0.132 0.000 2.206 7 R HA 0.237 4.577 4.340 -0.000 0.000 0.198 7 R C -0.071 176.277 176.300 0.081 0.000 0.986 7 R CA 0.499 56.649 56.100 0.083 0.000 1.029 7 R CB 0.489 30.821 30.300 0.054 0.000 0.966 7 R HN 0.715 nan 8.270 nan 0.000 0.487 8 R N 1.476 122.035 120.500 0.097 0.000 2.388 8 R HA 0.351 4.691 4.340 -0.000 0.000 0.314 8 R C -0.750 175.594 176.300 0.073 0.000 0.959 8 R CA -0.398 55.750 56.100 0.080 0.000 0.851 8 R CB 0.848 31.196 30.300 0.080 0.000 1.168 8 R HN 0.185 nan 8.270 nan 0.000 0.472 9 I N 1.027 121.626 120.570 0.048 0.000 2.892 9 I HA 0.587 4.757 4.170 -0.000 0.000 0.306 9 I C -1.573 174.566 176.117 0.035 0.000 1.078 9 I CA -1.330 59.979 61.300 0.015 0.000 1.032 9 I CB 2.255 40.236 38.000 -0.031 0.000 1.229 9 I HN 0.509 nan 8.210 nan 0.000 0.435 10 L N 4.741 125.985 121.223 0.035 0.000 2.343 10 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 10 L C -1.460 175.444 176.870 0.056 0.000 0.996 10 L CA -0.835 54.046 54.840 0.068 0.000 0.831 10 L CB 1.639 43.769 42.059 0.117 0.000 1.232 10 L HN 0.705 nan 8.230 nan 0.000 0.413 11 L N 5.885 127.143 121.223 0.058 0.000 2.272 11 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 11 L C -0.688 176.237 176.870 0.091 0.000 1.032 11 L CA 0.103 54.994 54.840 0.085 0.000 0.810 11 L CB 0.869 42.979 42.059 0.086 0.000 1.205 11 L HN 0.501 nan 8.230 nan 0.000 0.422 12 K N 5.481 125.947 120.400 0.109 0.000 2.235 12 K HA 0.554 4.874 4.320 -0.000 0.000 0.266 12 K C -1.714 174.931 176.600 0.075 0.000 0.980 12 K CA -0.510 55.832 56.287 0.091 0.000 0.849 12 K CB 1.103 33.659 32.500 0.094 0.000 1.098 12 K HN 0.633 nan 8.250 nan 0.000 0.445 13 L N 1.615 122.870 121.223 0.053 0.000 2.341 13 L HA 0.399 4.739 4.340 -0.000 0.000 0.267 13 L C 0.251 177.138 176.870 0.029 0.000 1.009 13 L CA -0.639 54.218 54.840 0.028 0.000 0.819 13 L CB 1.799 43.869 42.059 0.019 0.000 1.323 13 L HN 0.710 nan 8.230 nan 0.000 0.425 14 S N -0.401 115.309 115.700 0.016 0.000 2.617 14 S HA 0.427 4.897 4.470 -0.000 0.000 0.269 14 S C 1.133 175.747 174.600 0.024 0.000 1.292 14 S CA -0.047 58.168 58.200 0.025 0.000 1.010 14 S CB 1.334 64.544 63.200 0.017 0.000 0.944 14 S HN 0.801 nan 8.310 nan 0.000 0.536 15 G N 1.024 109.846 108.800 0.036 0.000 2.422 15 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 15 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 15 G C 1.226 176.141 174.900 0.026 0.000 1.140 15 G CA 0.501 45.624 45.100 0.038 0.000 0.775 15 G HN 0.846 nan 8.290 nan 0.000 0.545 16 E N 1.394 121.606 120.200 0.020 0.000 2.219 16 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 16 E C 2.654 179.250 176.600 -0.007 0.000 0.998 16 E CA 0.993 57.397 56.400 0.006 0.000 0.818 16 E CB -0.645 29.055 29.700 0.001 0.000 0.741 16 E HN 0.424 nan 8.360 nan 0.000 0.477 17 A N 1.232 124.048 122.820 -0.008 0.000 2.125 17 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 17 A C 2.209 179.784 177.584 -0.015 0.000 1.156 17 A CA 0.827 52.853 52.037 -0.018 0.000 0.671 17 A CB -0.519 18.468 19.000 -0.022 0.000 0.794 17 A HN 0.209 nan 8.150 nan 0.000 0.459 18 L N -1.864 119.355 121.223 -0.008 0.000 2.554 18 L HA 0.151 4.491 4.340 -0.000 0.000 0.225 18 L C 2.380 179.236 176.870 -0.023 0.000 1.104 18 L CA 0.058 54.892 54.840 -0.010 0.000 0.866 18 L CB -0.265 41.794 42.059 0.000 0.000 1.047 18 L HN 0.321 nan 8.230 nan 0.000 0.468 19 M N -0.149 119.435 119.600 -0.028 0.000 2.254 19 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 19 M C 1.632 177.893 176.300 -0.064 0.000 1.066 19 M CA 1.218 56.487 55.300 -0.052 0.000 1.123 19 M CB -0.341 32.233 32.600 -0.043 0.000 1.388 19 M HN 0.452 nan 8.290 nan 0.000 0.425 20 G N 0.986 109.758 108.800 -0.046 0.000 2.550 20 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.277 20 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.277 20 G C -0.015 174.856 174.900 -0.048 0.000 1.190 20 G CA 0.272 45.344 45.100 -0.046 0.000 0.971 20 G HN 0.444 nan 8.290 nan 0.000 0.559 21 D N 2.028 122.397 120.400 -0.051 0.000 2.340 21 D HA 0.250 4.890 4.640 -0.000 0.000 0.220 21 D C 1.602 177.867 176.300 -0.059 0.000 1.039 21 D CA 0.984 54.956 54.000 -0.047 0.000 0.866 21 D CB -0.280 40.496 40.800 -0.039 0.000 0.913 21 D HN 0.692 nan 8.370 nan 0.000 0.523 22 G N 0.616 109.362 108.800 -0.091 0.000 2.684 22 G HA2 0.017 3.977 3.960 -0.000 0.000 0.255 22 G HA3 0.017 3.977 3.960 -0.000 0.000 0.255 22 G C 0.533 175.374 174.900 -0.099 0.000 1.219 22 G CA -0.329 44.688 45.100 -0.139 0.000 0.901 22 G HN -0.063 nan 8.290 nan 0.000 0.548 23 D N -1.478 118.872 120.400 -0.083 0.000 2.367 23 D HA 0.138 4.778 4.640 -0.000 0.000 0.207 23 D C 0.032 176.427 176.300 0.159 0.000 1.034 23 D CA 0.855 54.891 54.000 0.059 0.000 0.861 23 D CB 0.403 41.293 40.800 0.149 0.000 0.943 23 D HN 0.518 nan 8.370 nan 0.000 0.515 24 Y N -2.405 117.891 120.300 -0.007 0.000 2.689 24 Y HA 0.474 5.024 4.550 -0.000 0.000 0.333 24 Y C 0.609 176.511 175.900 0.004 0.000 1.208 24 Y CA -0.924 57.175 58.100 -0.002 0.000 1.055 24 Y CB 0.711 39.169 38.460 -0.002 0.000 1.304 24 Y HN 0.005 nan 8.280 nan 0.000 0.455 25 G N 1.188 110.087 108.800 0.165 0.000 2.527 25 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.268 25 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.268 25 G C -1.172 173.716 174.900 -0.019 0.000 1.175 25 G CA 0.098 45.251 45.100 0.088 0.000 0.962 25 G HN 1.054 nan 8.290 nan 0.000 0.560 26 I N 0.853 121.391 120.570 -0.052 0.000 2.569 26 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 26 I C -1.167 174.908 176.117 -0.069 0.000 1.088 26 I CA -0.666 60.609 61.300 -0.043 0.000 1.047 26 I CB 2.125 40.120 38.000 -0.009 0.000 1.237 26 I HN 0.553 nan 8.210 nan 0.000 0.421 27 D N 8.722 129.085 120.400 -0.063 0.000 2.313 27 D HA 0.230 4.870 4.640 -0.000 0.000 0.239 27 D C -1.652 174.629 176.300 -0.032 0.000 1.142 27 D CA -2.246 51.719 54.000 -0.059 0.000 0.847 27 D CB 1.861 42.626 40.800 -0.058 0.000 1.082 27 D HN 0.176 nan 8.370 nan 0.000 0.480 28 P HA -0.177 nan 4.420 nan 0.000 0.216 28 P C 0.979 178.279 177.300 -0.001 0.000 1.153 28 P CA 1.267 64.361 63.100 -0.010 0.000 0.858 28 P CB 0.450 32.145 31.700 -0.008 0.000 0.789 29 K N -0.424 119.972 120.400 -0.006 0.000 2.057 29 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 29 K C 2.141 178.744 176.600 0.005 0.000 1.049 29 K CA 1.136 57.422 56.287 -0.000 0.000 0.931 29 K CB -0.713 31.781 32.500 -0.009 0.000 0.714 29 K HN 0.009 nan 8.250 nan 0.000 0.440 30 V N 1.678 121.589 119.914 -0.005 0.000 2.358 30 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 30 V C 2.127 178.226 176.094 0.009 0.000 1.047 30 V CA 1.375 63.673 62.300 -0.003 0.000 1.035 30 V CB -0.231 31.584 31.823 -0.015 0.000 0.658 30 V HN 0.324 nan 8.190 nan 0.000 0.452 31 I N -0.023 120.552 120.570 0.007 0.000 2.546 31 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 31 I C 2.108 178.241 176.117 0.028 0.000 1.163 31 I CA 1.291 62.598 61.300 0.012 0.000 1.457 31 I CB -0.111 37.892 38.000 0.004 0.000 1.092 31 I HN 0.440 nan 8.210 nan 0.000 0.434 32 N N 0.251 118.976 118.700 0.042 0.000 2.270 32 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 32 N C 1.808 177.412 175.510 0.157 0.000 1.016 32 N CA 0.666 53.767 53.050 0.085 0.000 0.870 32 N CB 0.084 38.623 38.487 0.086 0.000 0.979 32 N HN 0.275 nan 8.380 nan 0.000 0.431 33 R N 0.516 121.075 120.500 0.098 0.000 2.075 33 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 33 R C 2.131 178.491 176.300 0.101 0.000 1.126 33 R CA 0.723 56.879 56.100 0.093 0.000 0.963 33 R CB -0.343 29.978 30.300 0.035 0.000 0.858 33 R HN 0.171 nan 8.270 nan 0.000 0.435 34 L N 0.840 122.101 121.223 0.065 0.000 2.093 34 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 34 L C 2.215 179.114 176.870 0.048 0.000 1.085 34 L CA 1.829 56.700 54.840 0.051 0.000 0.755 34 L CB -0.587 41.490 42.059 0.030 0.000 0.904 34 L HN 0.113 nan 8.230 nan 0.000 0.435 35 A N -1.105 121.737 122.820 0.036 0.000 1.883 35 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 35 A C 2.139 179.700 177.584 -0.038 0.000 1.186 35 A CA 2.059 54.087 52.037 -0.016 0.000 0.624 35 A CB -1.103 17.868 19.000 -0.049 0.000 0.822 35 A HN 0.672 nan 8.150 nan 0.000 0.444 36 H N -1.213 117.859 119.070 0.003 0.000 2.293 36 H HA -0.104 4.452 4.556 0.000 0.000 0.300 36 H C 2.222 177.555 175.328 0.009 0.000 1.082 36 H CA 1.836 57.887 56.048 0.006 0.000 1.308 36 H CB -0.037 29.729 29.762 0.007 0.000 1.375 36 H HN 0.458 nan 8.280 nan 0.000 0.495 37 E N 0.164 120.452 120.200 0.147 0.000 2.114 37 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 37 E C 2.286 178.919 176.600 0.056 0.000 1.008 37 E CA 1.077 57.532 56.400 0.091 0.000 0.810 37 E CB -0.374 29.376 29.700 0.083 0.000 0.739 37 E HN 0.239 nan 8.360 nan 0.000 0.456 38 V N 0.268 120.204 119.914 0.036 0.000 2.323 38 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 38 V C 2.336 178.427 176.094 -0.005 0.000 1.041 38 V CA 1.541 63.847 62.300 0.010 0.000 1.025 38 V CB -0.335 31.485 31.823 -0.006 0.000 0.656 38 V HN 0.297 nan 8.190 nan 0.000 0.451 39 I N 0.076 120.634 120.570 -0.019 0.000 2.286 39 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 39 I C 2.594 178.711 176.117 -0.000 0.000 1.115 39 I CA 1.761 63.044 61.300 -0.030 0.000 1.392 39 I CB -0.280 37.674 38.000 -0.077 0.000 1.065 39 I HN 0.490 nan 8.210 nan 0.000 0.418 40 E N 1.484 121.700 120.200 0.026 0.000 2.058 40 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 40 E C 2.259 178.868 176.600 0.014 0.000 0.997 40 E CA 1.541 57.962 56.400 0.036 0.000 0.801 40 E CB -0.033 29.701 29.700 0.057 0.000 0.746 40 E HN 0.467 nan 8.360 nan 0.000 0.450 41 A N 1.042 123.863 122.820 0.002 0.000 1.865 41 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 41 A C 2.188 179.766 177.584 -0.010 0.000 1.191 41 A CA 2.149 54.176 52.037 -0.018 0.000 0.623 41 A CB -0.932 18.058 19.000 -0.017 0.000 0.826 41 A HN 0.433 nan 8.150 nan 0.000 0.444 42 Q N -0.068 119.729 119.800 -0.005 0.000 2.096 42 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 42 Q C 1.992 177.996 176.000 0.006 0.000 0.982 42 Q CA 2.525 58.327 55.803 -0.002 0.000 0.850 42 Q CB -0.556 28.176 28.738 -0.010 0.000 0.901 42 Q HN 0.751 nan 8.270 nan 0.000 0.422 43 Q N -0.775 119.031 119.800 0.009 0.000 2.230 43 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 43 Q C 1.868 177.885 176.000 0.028 0.000 0.963 43 Q CA 0.919 56.733 55.803 0.018 0.000 0.866 43 Q CB -0.132 28.619 28.738 0.021 0.000 0.931 43 Q HN 0.557 nan 8.270 nan 0.000 0.452 44 A N 0.048 122.884 122.820 0.026 0.000 2.172 44 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 44 A C 1.601 179.210 177.584 0.042 0.000 1.154 44 A CA 1.204 53.266 52.037 0.041 0.000 0.701 44 A CB -0.331 18.670 19.000 0.002 0.000 0.789 44 A HN 0.492 nan 8.150 nan 0.000 0.465 45 G N -2.671 106.146 108.800 0.027 0.000 2.201 45 G HA2 0.164 4.124 3.960 -0.000 0.000 0.212 45 G HA3 0.164 4.124 3.960 -0.000 0.000 0.212 45 G C 0.412 175.327 174.900 0.026 0.000 0.994 45 G CA 0.115 45.233 45.100 0.029 0.000 0.644 45 G HN 1.532 nan 8.290 nan 0.000 0.508 46 A N 0.234 123.064 122.820 0.018 0.000 2.462 46 A HA 0.620 4.940 4.320 -0.000 0.000 0.243 46 A C 0.489 178.086 177.584 0.021 0.000 1.076 46 A CA 0.449 52.498 52.037 0.021 0.000 0.773 46 A CB 0.245 19.249 19.000 0.007 0.000 1.010 46 A HN 0.483 nan 8.150 nan 0.000 0.493 47 Q N 1.008 120.827 119.800 0.032 0.000 2.322 47 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 47 Q C -1.047 174.970 176.000 0.029 0.000 0.960 47 Q CA -0.243 55.580 55.803 0.033 0.000 0.934 47 Q CB 1.456 30.223 28.738 0.048 0.000 1.200 47 Q HN 0.509 nan 8.270 nan 0.000 0.435 48 V N 1.951 121.871 119.914 0.010 0.000 2.448 48 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 48 V C -0.360 175.713 176.094 -0.035 0.000 1.025 48 V CA -0.728 61.569 62.300 -0.005 0.000 0.859 48 V CB 1.490 33.304 31.823 -0.015 0.000 0.988 48 V HN 0.801 nan 8.190 nan 0.000 0.431 49 A N 5.872 128.674 122.820 -0.031 0.000 2.355 49 A HA 0.972 5.292 4.320 -0.000 0.000 0.324 49 A C -1.025 176.510 177.584 -0.081 0.000 1.117 49 A CA -0.621 51.346 52.037 -0.115 0.000 0.785 49 A CB 1.248 20.250 19.000 0.004 0.000 1.254 49 A HN 0.781 nan 8.150 nan 0.000 0.453 50 L N 1.640 122.765 121.223 -0.162 0.000 2.386 50 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 50 L C -1.131 175.731 176.870 -0.012 0.000 0.993 50 L CA -0.986 53.819 54.840 -0.058 0.000 0.819 50 L CB 2.105 44.127 42.059 -0.062 0.000 1.294 50 L HN 0.411 nan 8.230 nan 0.000 0.414 51 V N 4.073 124.025 119.914 0.064 0.000 2.531 51 V HA 0.532 4.652 4.120 -0.000 0.000 0.301 51 V C -0.325 175.809 176.094 0.067 0.000 1.034 51 V CA -0.283 62.076 62.300 0.098 0.000 0.865 51 V CB 2.415 34.317 31.823 0.132 0.000 0.995 51 V HN 0.521 nan 8.190 nan 0.000 0.424 52 I N 3.416 124.020 120.570 0.058 0.000 2.498 52 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 52 I C 0.925 177.073 176.117 0.052 0.000 1.032 52 I CA -0.463 60.865 61.300 0.047 0.000 1.073 52 I CB 2.121 40.141 38.000 0.033 0.000 1.251 52 I HN 0.719 nan 8.210 nan 0.000 0.426 53 G N 2.936 111.767 108.800 0.052 0.000 2.611 53 G HA2 0.360 4.320 3.960 -0.000 0.000 0.273 53 G HA3 0.360 4.320 3.960 -0.000 0.000 0.273 53 G C 0.778 175.717 174.900 0.064 0.000 1.305 53 G CA 0.089 45.225 45.100 0.059 0.000 1.010 53 G HN 0.833 nan 8.290 nan 0.000 0.509 54 G N -1.620 107.230 108.800 0.083 0.000 3.228 54 G HA2 0.332 4.292 3.960 -0.000 0.000 0.245 54 G HA3 0.332 4.292 3.960 -0.000 0.000 0.245 54 G C 1.313 176.299 174.900 0.142 0.000 1.051 54 G CA 0.992 46.154 45.100 0.103 0.000 0.809 54 G HN 0.939 nan 8.290 nan 0.000 0.531 55 G N 1.643 110.516 108.800 0.122 0.000 2.498 55 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 55 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 55 G C 1.416 176.363 174.900 0.078 0.000 1.119 55 G CA 1.082 46.246 45.100 0.107 0.000 0.766 55 G HN 0.683 nan 8.290 nan 0.000 0.552 56 N N -0.571 118.176 118.700 0.078 0.000 2.459 56 N HA 0.115 4.855 4.740 -0.000 0.000 0.181 56 N C 1.803 177.379 175.510 0.110 0.000 1.046 56 N CA 0.489 53.584 53.050 0.074 0.000 0.904 56 N CB -0.064 38.455 38.487 0.053 0.000 0.964 56 N HN 0.406 nan 8.380 nan 0.000 0.444 57 I N -1.206 119.441 120.570 0.127 0.000 3.443 57 I HA 0.124 4.294 4.170 -0.000 0.000 0.277 57 I C -0.063 176.159 176.117 0.175 0.000 1.169 57 I CA -0.272 61.115 61.300 0.146 0.000 1.419 57 I CB 0.335 38.416 38.000 0.135 0.000 1.331 57 I HN 0.032 nan 8.210 nan 0.000 0.458 58 F N 5.426 125.393 119.950 0.028 0.000 2.566 58 F HA 0.313 4.840 4.527 0.000 0.000 0.349 58 F C 0.529 176.337 175.800 0.013 0.000 1.245 58 F CA -0.406 57.603 58.000 0.016 0.000 1.169 58 F CB -0.316 38.691 39.000 0.012 0.000 1.470 58 F HN 0.013 nan 8.300 nan 0.000 0.634 59 R N 3.436 123.793 120.500 -0.239 0.000 2.733 59 R HA 0.823 5.163 4.340 -0.000 0.000 0.272 59 R C -0.503 175.677 176.300 -0.200 0.000 1.029 59 R CA -0.692 55.248 56.100 -0.267 0.000 0.888 59 R CB 1.097 31.337 30.300 -0.101 0.000 1.251 59 R HN 0.768 nan 8.270 nan 0.000 0.464 60 G N -0.626 108.071 108.800 -0.171 0.000 2.692 60 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 60 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 60 G C 0.514 175.331 174.900 -0.140 0.000 1.243 60 G CA -0.104 44.922 45.100 -0.123 0.000 0.782 60 G HN 1.151 nan 8.290 nan 0.000 0.625 61 A N 0.229 122.992 122.820 -0.095 0.000 2.019 61 A HA 0.264 4.584 4.320 -0.000 0.000 0.219 61 A C 2.718 180.260 177.584 -0.070 0.000 1.164 61 A CA 2.632 54.621 52.037 -0.081 0.000 0.644 61 A CB -0.639 18.329 19.000 -0.054 0.000 0.805 61 A HN 2.323 nan 8.150 nan 0.000 0.449 62 G N -0.561 108.201 108.800 -0.064 0.000 2.396 62 G HA2 0.019 3.979 3.960 -0.000 0.000 0.214 62 G HA3 0.019 3.979 3.960 -0.000 0.000 0.214 62 G C 1.524 176.411 174.900 -0.022 0.000 1.166 62 G CA 0.903 45.981 45.100 -0.037 0.000 0.793 62 G HN 0.412 nan 8.290 nan 0.000 0.533 63 L N 0.299 121.488 121.223 -0.057 0.000 2.116 63 L HA 0.273 4.613 4.340 -0.000 0.000 0.200 63 L C 2.267 179.035 176.870 -0.171 0.000 1.084 63 L CA 0.683 55.519 54.840 -0.007 0.000 0.766 63 L CB -0.228 41.836 42.059 0.008 0.000 0.930 63 L HN 0.191 nan 8.230 nan 0.000 0.453 64 A N 0.975 123.427 122.820 -0.612 0.000 3.077 64 A HA 0.491 4.811 4.320 -0.000 0.000 0.255 64 A C 0.531 177.952 177.584 -0.272 0.000 1.728 64 A CA -0.229 51.321 52.037 -0.812 0.000 1.383 64 A CB -0.933 17.507 19.000 -0.933 0.000 1.097 64 A HN 0.262 nan 8.150 nan 0.000 0.634 65 A N 1.388 124.146 122.820 -0.103 0.000 2.541 65 A HA 0.384 4.704 4.320 -0.000 0.000 0.293 65 A C 1.738 179.305 177.584 -0.028 0.000 1.307 65 A CA 0.459 52.469 52.037 -0.046 0.000 0.978 65 A CB -0.617 18.381 19.000 -0.003 0.000 1.111 65 A HN 1.743 nan 8.150 nan 0.000 0.535 66 S N 2.615 118.288 115.700 -0.045 0.000 2.441 66 S HA -0.211 4.259 4.470 -0.000 0.000 0.249 66 S C 1.170 175.766 174.600 -0.007 0.000 1.097 66 S CA 1.933 60.117 58.200 -0.028 0.000 1.080 66 S CB -0.469 62.715 63.200 -0.027 0.000 0.914 66 S HN 1.683 nan 8.310 nan 0.000 0.464 67 G N 1.606 110.404 108.800 -0.003 0.000 5.001 67 G HA2 0.604 4.564 3.960 -0.000 0.000 0.304 67 G HA3 0.604 4.564 3.960 -0.000 0.000 0.304 67 G C -0.325 174.582 174.900 0.010 0.000 1.400 67 G CA -0.429 44.674 45.100 0.005 0.000 1.029 67 G HN 0.688 nan 8.290 nan 0.000 0.584 68 M N -1.391 118.219 119.600 0.017 0.000 2.811 68 M HA 0.584 5.064 4.480 -0.000 0.000 0.303 68 M C -0.402 175.904 176.300 0.011 0.000 1.227 68 M CA -1.002 54.311 55.300 0.021 0.000 0.874 68 M CB 1.247 33.870 32.600 0.039 0.000 1.681 68 M HN -0.029 nan 8.290 nan 0.000 0.500 69 D N 0.993 121.396 120.400 0.005 0.000 2.531 69 D HA -0.053 4.587 4.640 -0.000 0.000 0.239 69 D C 0.631 176.890 176.300 -0.067 0.000 1.144 69 D CA 0.286 54.277 54.000 -0.015 0.000 0.869 69 D CB 0.937 41.730 40.800 -0.012 0.000 1.160 69 D HN 0.767 nan 8.370 nan 0.000 0.484 70 R N 3.270 123.705 120.500 -0.108 0.000 2.092 70 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 70 R C 1.810 177.845 176.300 -0.442 0.000 1.119 70 R CA 1.254 57.199 56.100 -0.258 0.000 0.970 70 R CB -0.519 29.584 30.300 -0.329 0.000 0.864 70 R HN 0.428 nan 8.270 nan 0.000 0.440 71 V N 0.153 119.823 119.914 -0.407 0.000 2.343 71 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 71 V C 2.025 177.787 176.094 -0.553 0.000 1.051 71 V CA 2.383 64.379 62.300 -0.506 0.000 1.036 71 V CB -0.727 30.927 31.823 -0.282 0.000 0.654 71 V HN 0.467 nan 8.190 nan 0.000 0.451 72 T N 0.445 114.833 114.554 -0.276 0.000 2.684 72 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 72 T C 1.886 176.487 174.700 -0.165 0.000 1.036 72 T CA 1.714 63.728 62.100 -0.143 0.000 1.148 72 T CB -0.698 68.149 68.868 -0.035 0.000 0.863 72 T HN 0.625 nan 8.240 nan 0.000 0.436 73 G N 1.150 109.856 108.800 -0.156 0.000 2.422 73 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 73 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 73 G C 1.308 175.926 174.900 -0.468 0.000 1.140 73 G CA 0.713 45.703 45.100 -0.183 0.000 0.775 73 G HN 0.371 nan 8.290 nan 0.000 0.545 74 D N 0.131 120.315 120.400 -0.360 0.000 2.117 74 D HA -0.036 4.604 4.640 -0.000 0.000 0.198 74 D C 2.065 178.220 176.300 -0.242 0.000 0.982 74 D CA 0.760 54.566 54.000 -0.322 0.000 0.828 74 D CB -0.368 40.230 40.800 -0.338 0.000 0.967 74 D HN 0.522 nan 8.370 nan 0.000 0.464 75 H N -0.125 118.811 119.070 -0.222 0.000 2.319 75 H HA -0.048 4.508 4.556 0.000 0.000 0.299 75 H C 2.270 177.456 175.328 -0.236 0.000 1.092 75 H CA 0.923 56.867 56.048 -0.174 0.000 1.302 75 H CB 0.015 29.708 29.762 -0.116 0.000 1.373 75 H HN 0.066 nan 8.280 nan 0.000 0.497 76 M N 0.049 119.519 119.600 -0.217 0.000 2.149 76 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 76 M C 2.713 178.705 176.300 -0.514 0.000 1.064 76 M CA 1.527 56.612 55.300 -0.358 0.000 1.102 76 M CB -0.266 32.076 32.600 -0.429 0.000 1.369 76 M HN 0.407 nan 8.290 nan 0.000 0.408 77 G N 0.103 108.459 108.800 -0.739 0.000 2.418 77 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 77 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 77 G C 1.531 176.344 174.900 -0.145 0.000 1.158 77 G CA 0.703 45.550 45.100 -0.423 0.000 0.771 77 G HN 0.350 nan 8.290 nan 0.000 0.545 78 M N -0.087 119.451 119.600 -0.104 0.000 2.108 78 M HA 0.030 4.510 4.480 -0.000 0.000 0.261 78 M C 2.589 178.876 176.300 -0.022 0.000 1.066 78 M CA 1.088 56.371 55.300 -0.028 0.000 1.107 78 M CB -0.405 32.201 32.600 0.009 0.000 1.356 78 M HN 0.152 nan 8.290 nan 0.000 0.406 79 L N -0.280 120.918 121.223 -0.041 0.000 2.042 79 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 79 L C 2.846 179.715 176.870 -0.001 0.000 1.076 79 L CA 1.260 56.087 54.840 -0.023 0.000 0.749 79 L CB -0.949 41.092 42.059 -0.031 0.000 0.893 79 L HN 0.318 nan 8.230 nan 0.000 0.432 80 A N 0.263 123.082 122.820 -0.001 0.000 1.917 80 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 80 A C 2.444 180.053 177.584 0.041 0.000 1.182 80 A CA 2.542 54.603 52.037 0.039 0.000 0.633 80 A CB -1.116 17.932 19.000 0.079 0.000 0.819 80 A HN 0.558 nan 8.150 nan 0.000 0.448 81 T N -2.779 111.794 114.554 0.031 0.000 2.915 81 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 81 T C 1.635 176.357 174.700 0.036 0.000 1.071 81 T CA 1.494 63.617 62.100 0.039 0.000 1.132 81 T CB -0.637 68.256 68.868 0.040 0.000 0.878 81 T HN 0.091 nan 8.240 nan 0.000 0.479 82 V N 1.228 121.160 119.914 0.030 0.000 2.379 82 V HA 0.006 4.126 4.120 -0.000 0.000 0.245 82 V C 2.667 178.776 176.094 0.026 0.000 1.044 82 V CA 1.260 63.578 62.300 0.029 0.000 1.036 82 V CB -0.597 31.240 31.823 0.023 0.000 0.664 82 V HN 0.486 nan 8.190 nan 0.000 0.453 83 I N 0.547 121.134 120.570 0.028 0.000 2.179 83 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 83 I C 2.263 178.397 176.117 0.029 0.000 1.088 83 I CA 2.012 63.329 61.300 0.029 0.000 1.357 83 I CB -0.571 37.452 38.000 0.037 0.000 1.051 83 I HN 0.408 nan 8.210 nan 0.000 0.409 84 N N 0.641 119.361 118.700 0.033 0.000 2.120 84 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 84 N C 1.991 177.512 175.510 0.018 0.000 1.024 84 N CA 1.180 54.247 53.050 0.028 0.000 0.852 84 N CB -0.184 38.323 38.487 0.034 0.000 1.003 84 N HN 0.339 nan 8.380 nan 0.000 0.424 85 A N 0.988 123.820 122.820 0.020 0.000 1.908 85 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 85 A C 1.995 179.580 177.584 0.001 0.000 1.181 85 A CA 1.215 53.258 52.037 0.010 0.000 0.627 85 A CB -0.630 18.382 19.000 0.020 0.000 0.818 85 A HN 0.129 nan 8.150 nan 0.000 0.445 86 L N -0.587 120.640 121.223 0.007 0.000 2.083 86 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 86 L C 2.949 179.818 176.870 -0.000 0.000 1.083 86 L CA 1.837 56.679 54.840 0.003 0.000 0.752 86 L CB -1.219 40.846 42.059 0.008 0.000 0.899 86 L HN 0.420 nan 8.230 nan 0.000 0.433 87 A N -1.528 121.295 122.820 0.005 0.000 1.898 87 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 87 A C 2.299 179.880 177.584 -0.004 0.000 1.181 87 A CA 1.845 53.884 52.037 0.003 0.000 0.620 87 A CB -0.493 18.513 19.000 0.010 0.000 0.819 87 A HN 0.353 nan 8.150 nan 0.000 0.442 88 M N -0.120 119.477 119.600 -0.006 0.000 2.086 88 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 88 M C 2.255 178.539 176.300 -0.026 0.000 1.067 88 M CA 2.364 57.655 55.300 -0.015 0.000 1.116 88 M CB -0.619 31.972 32.600 -0.015 0.000 1.348 88 M HN 0.612 nan 8.290 nan 0.000 0.407 89 Q N -0.263 119.519 119.800 -0.028 0.000 2.045 89 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 89 Q C 1.962 177.942 176.000 -0.033 0.000 0.991 89 Q CA 2.440 58.221 55.803 -0.037 0.000 0.851 89 Q CB -0.671 28.046 28.738 -0.035 0.000 0.911 89 Q HN 0.696 nan 8.270 nan 0.000 0.418 90 D N -0.509 119.877 120.400 -0.023 0.000 2.126 90 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 90 D C 1.737 178.023 176.300 -0.024 0.000 1.001 90 D CA 1.807 55.795 54.000 -0.020 0.000 0.841 90 D CB -0.086 40.708 40.800 -0.011 0.000 0.949 90 D HN 0.423 nan 8.370 nan 0.000 0.446 91 A N 0.881 123.688 122.820 -0.022 0.000 1.883 91 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 91 A C 2.675 180.231 177.584 -0.048 0.000 1.186 91 A CA 1.167 53.189 52.037 -0.026 0.000 0.624 91 A CB -0.891 18.099 19.000 -0.017 0.000 0.822 91 A HN 0.373 nan 8.150 nan 0.000 0.444 92 L N -0.785 120.407 121.223 -0.052 0.000 2.017 92 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 92 L C 2.643 179.471 176.870 -0.069 0.000 1.073 92 L CA 1.740 56.538 54.840 -0.069 0.000 0.745 92 L CB -0.511 41.511 42.059 -0.063 0.000 0.894 92 L HN 0.488 nan 8.230 nan 0.000 0.432 93 E N -0.242 119.926 120.200 -0.053 0.000 2.150 93 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 93 E C 2.036 178.610 176.600 -0.043 0.000 0.985 93 E CA 0.746 57.118 56.400 -0.047 0.000 0.814 93 E CB 0.026 29.703 29.700 -0.039 0.000 0.752 93 E HN 0.302 nan 8.360 nan 0.000 0.466 94 K N 0.377 120.752 120.400 -0.042 0.000 2.280 94 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 94 K C 1.000 177.573 176.600 -0.046 0.000 1.047 94 K CA 0.544 56.811 56.287 -0.034 0.000 0.942 94 K CB 0.232 32.716 32.500 -0.025 0.000 0.739 94 K HN -0.004 nan 8.250 nan 0.000 0.457 95 L N -0.292 120.885 121.223 -0.076 0.000 2.653 95 L HA 0.251 4.591 4.340 -0.000 0.000 0.231 95 L C 1.022 177.843 176.870 -0.082 0.000 1.153 95 L CA 0.960 55.733 54.840 -0.110 0.000 0.933 95 L CB 0.219 42.141 42.059 -0.228 0.000 1.175 95 L HN 0.401 nan 8.230 nan 0.000 0.473 96 G N -1.028 107.738 108.800 -0.056 0.000 2.176 96 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 96 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 96 G C 0.658 175.532 174.900 -0.042 0.000 0.979 96 G CA 0.224 45.300 45.100 -0.041 0.000 0.641 96 G HN 0.673 nan 8.290 nan 0.000 0.530 97 A N -0.019 122.768 122.820 -0.055 0.000 2.332 97 A HA 0.652 4.972 4.320 -0.000 0.000 0.258 97 A C 0.437 177.992 177.584 -0.049 0.000 1.087 97 A CA 0.104 52.110 52.037 -0.051 0.000 0.802 97 A CB 0.509 19.472 19.000 -0.062 0.000 1.042 97 A HN 0.170 nan 8.150 nan 0.000 0.489 98 K N 0.840 121.212 120.400 -0.048 0.000 2.213 98 K HA 0.528 4.848 4.320 -0.000 0.000 0.270 98 K C -0.572 175.982 176.600 -0.075 0.000 1.002 98 K CA -0.291 55.963 56.287 -0.055 0.000 0.868 98 K CB 1.255 33.729 32.500 -0.043 0.000 1.093 98 K HN 0.817 nan 8.250 nan 0.000 0.454 99 V N 0.199 120.057 119.914 -0.094 0.000 3.007 99 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 99 V C -0.943 175.055 176.094 -0.160 0.000 1.120 99 V CA -1.080 61.149 62.300 -0.118 0.000 0.980 99 V CB 2.688 34.455 31.823 -0.095 0.000 1.033 99 V HN 0.583 nan 8.190 nan 0.000 0.429 100 R N 1.943 122.324 120.500 -0.197 0.000 2.514 100 R HA 0.608 4.948 4.340 -0.000 0.000 0.296 100 R C -1.236 174.989 176.300 -0.126 0.000 1.012 100 R CA -0.470 55.495 56.100 -0.225 0.000 0.897 100 R CB 1.717 31.713 30.300 -0.507 0.000 1.184 100 R HN 0.951 nan 8.270 nan 0.000 0.440 101 V N 4.943 124.822 119.914 -0.058 0.000 2.432 101 V HA 0.565 4.685 4.120 -0.000 0.000 0.275 101 V C -0.260 175.888 176.094 0.090 0.000 1.043 101 V CA -0.272 62.029 62.300 0.002 0.000 0.925 101 V CB 1.072 32.899 31.823 0.006 0.000 0.985 101 V HN 0.680 nan 8.190 nan 0.000 0.466 102 M N 5.868 125.589 119.600 0.202 0.000 2.464 102 M HA 0.529 5.009 4.480 -0.000 0.000 0.308 102 M C -0.588 175.910 176.300 0.329 0.000 1.127 102 M CA -0.268 55.229 55.300 0.328 0.000 0.913 102 M CB 2.298 35.240 32.600 0.571 0.000 1.689 102 M HN 0.678 nan 8.290 nan 0.000 0.445 103 S N 0.407 116.252 115.700 0.240 0.000 2.548 103 S HA 0.716 5.186 4.470 -0.000 0.000 0.286 103 S C 0.408 175.087 174.600 0.131 0.000 1.098 103 S CA -0.275 58.019 58.200 0.157 0.000 0.930 103 S CB 1.863 65.124 63.200 0.101 0.000 1.070 103 S HN 0.779 nan 8.310 nan 0.000 0.480 104 A N 3.097 125.954 122.820 0.061 0.000 2.121 104 A HA 0.238 4.558 4.320 -0.000 0.000 0.218 104 A C 0.400 178.008 177.584 0.040 0.000 1.154 104 A CA 0.941 52.997 52.037 0.031 0.000 0.679 104 A CB -0.401 18.581 19.000 -0.029 0.000 0.795 104 A HN 0.589 nan 8.150 nan 0.000 0.458 105 I N 0.051 120.643 120.570 0.037 0.000 2.362 105 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 105 I C 0.041 176.175 176.117 0.030 0.000 0.994 105 I CA -1.377 59.935 61.300 0.019 0.000 1.158 105 I CB 1.569 39.565 38.000 -0.008 0.000 1.315 105 I HN 0.059 nan 8.210 nan 0.000 0.451 106 K N 7.661 128.078 120.400 0.028 0.000 2.451 106 K HA 0.357 4.677 4.320 -0.000 0.000 0.280 106 K C -1.034 175.575 176.600 0.014 0.000 1.020 106 K CA 0.819 57.122 56.287 0.028 0.000 1.008 106 K CB 0.053 32.567 32.500 0.023 0.000 0.917 106 K HN 0.554 nan 8.250 nan 0.000 0.478 107 I N 4.864 125.446 120.570 0.019 0.000 2.540 107 I HA 0.118 4.288 4.170 -0.000 0.000 0.280 107 I C -0.664 175.462 176.117 0.014 0.000 1.083 107 I CA -0.998 60.309 61.300 0.011 0.000 1.080 107 I CB 1.450 39.456 38.000 0.008 0.000 1.205 107 I HN 0.732 nan 8.210 nan 0.000 0.459 108 N N 3.688 122.395 118.700 0.010 0.000 2.359 108 N HA -0.049 4.691 4.740 -0.000 0.000 0.261 108 N C 0.409 175.925 175.510 0.010 0.000 1.267 108 N CA -0.170 52.887 53.050 0.011 0.000 0.864 108 N CB 0.339 38.830 38.487 0.007 0.000 1.063 108 N HN 0.648 nan 8.380 nan 0.000 0.474 109 D N 0.615 121.021 120.400 0.012 0.000 3.079 109 D HA -0.182 4.458 4.640 -0.000 0.000 0.214 109 D C 0.080 176.385 176.300 0.009 0.000 1.145 109 D CA 1.010 55.015 54.000 0.009 0.000 0.958 109 D CB -0.873 39.931 40.800 0.006 0.000 1.117 109 D HN 0.411 nan 8.370 nan 0.000 0.416 110 V N -1.150 118.772 119.914 0.012 0.000 2.854 110 V HA 0.248 4.368 4.120 -0.000 0.000 0.236 110 V C 1.008 177.113 176.094 0.018 0.000 1.157 110 V CA 1.036 63.344 62.300 0.012 0.000 1.187 110 V CB 1.000 32.830 31.823 0.012 0.000 0.949 110 V HN 0.661 nan 8.190 nan 0.000 0.488 111 C N -0.227 119.089 119.300 0.026 0.000 3.006 111 C HA 0.638 5.098 4.460 -0.000 0.000 0.359 111 C C -0.455 174.568 174.990 0.055 0.000 1.103 111 C CA -1.283 57.760 59.018 0.041 0.000 1.286 111 C CB 0.451 28.221 27.740 0.050 0.000 1.694 111 C HN 0.497 nan 8.230 nan 0.000 0.511 112 E N 1.158 121.399 120.200 0.070 0.000 2.422 112 E HA 0.208 4.558 4.350 -0.000 0.000 0.260 112 E C -0.209 176.454 176.600 0.105 0.000 1.108 112 E CA 0.165 56.615 56.400 0.083 0.000 0.943 112 E CB 0.522 30.285 29.700 0.104 0.000 0.961 112 E HN 0.721 nan 8.360 nan 0.000 0.443 113 D N 0.546 120.996 120.400 0.083 0.000 2.443 113 D HA -0.023 4.617 4.640 -0.000 0.000 0.239 113 D C -1.058 175.319 176.300 0.128 0.000 1.136 113 D CA 0.062 54.117 54.000 0.092 0.000 0.879 113 D CB 0.307 41.134 40.800 0.044 0.000 1.195 113 D HN 0.181 nan 8.370 nan 0.000 0.443 114 F N 4.240 124.214 119.950 0.039 0.000 2.472 114 F HA 0.353 4.880 4.527 0.000 0.000 0.364 114 F C -0.490 175.312 175.800 0.002 0.000 1.090 114 F CA -0.230 57.789 58.000 0.032 0.000 1.188 114 F CB 0.109 39.083 39.000 -0.043 0.000 1.105 114 F HN 0.215 nan 8.300 nan 0.000 0.536 115 I N 8.247 128.266 120.570 -0.917 0.000 2.468 115 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 115 I C 0.852 176.383 176.117 -0.976 0.000 1.038 115 I CA -0.742 60.108 61.300 -0.750 0.000 1.083 115 I CB 1.859 39.663 38.000 -0.328 0.000 1.223 115 I HN 0.702 nan 8.210 nan 0.000 0.443 116 R N 5.441 125.403 120.500 -0.896 0.000 2.096 116 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 116 R C 1.782 177.937 176.300 -0.243 0.000 1.139 116 R CA 2.173 57.985 56.100 -0.480 0.000 0.952 116 R CB 0.065 30.305 30.300 -0.099 0.000 0.854 116 R HN 0.556 nan 8.270 nan 0.000 0.436 117 R N -0.462 119.914 120.500 -0.206 0.000 2.075 117 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 117 R C 2.563 178.759 176.300 -0.174 0.000 1.126 117 R CA 1.696 57.711 56.100 -0.141 0.000 0.963 117 R CB -0.354 29.876 30.300 -0.117 0.000 0.858 117 R HN 0.198 nan 8.270 nan 0.000 0.435 118 R N 0.720 121.074 120.500 -0.243 0.000 2.096 118 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 118 R C 2.199 178.274 176.300 -0.375 0.000 1.127 118 R CA 1.444 57.341 56.100 -0.338 0.000 0.968 118 R CB -0.236 29.876 30.300 -0.314 0.000 0.861 118 R HN 0.265 nan 8.270 nan 0.000 0.440 119 A N 0.594 123.306 122.820 -0.180 0.000 1.902 119 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 119 A C 2.115 179.767 177.584 0.113 0.000 1.181 119 A CA 1.463 53.562 52.037 0.102 0.000 0.623 119 A CB -0.505 18.670 19.000 0.292 0.000 0.818 119 A HN 0.333 nan 8.150 nan 0.000 0.443 120 I N -1.080 119.515 120.570 0.041 0.000 2.179 120 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 120 I C 2.686 178.815 176.117 0.020 0.000 1.088 120 I CA 1.672 63.003 61.300 0.052 0.000 1.357 120 I CB -0.354 37.663 38.000 0.029 0.000 1.051 120 I HN 0.363 nan 8.210 nan 0.000 0.409 121 R N 0.481 120.949 120.500 -0.054 0.000 2.096 121 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 121 R C 2.343 178.640 176.300 -0.004 0.000 1.139 121 R CA 2.044 58.105 56.100 -0.066 0.000 0.952 121 R CB -0.454 29.760 30.300 -0.144 0.000 0.854 121 R HN 0.468 nan 8.270 nan 0.000 0.436 122 H N -0.547 118.533 119.070 0.017 0.000 2.319 122 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 122 H C 1.954 177.292 175.328 0.016 0.000 1.097 122 H CA 1.327 57.384 56.048 0.015 0.000 1.285 122 H CB 0.089 29.864 29.762 0.021 0.000 1.368 122 H HN 0.122 nan 8.280 nan 0.000 0.495 123 L N 1.046 122.367 121.223 0.163 0.000 2.083 123 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 123 L C 2.011 178.922 176.870 0.069 0.000 1.083 123 L CA 1.602 56.502 54.840 0.100 0.000 0.752 123 L CB -0.697 41.424 42.059 0.104 0.000 0.899 123 L HN 0.338 nan 8.230 nan 0.000 0.433 124 E N -0.811 119.425 120.200 0.061 0.000 2.208 124 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 124 E C 1.630 178.254 176.600 0.040 0.000 0.988 124 E CA 0.645 57.070 56.400 0.042 0.000 0.828 124 E CB 0.046 29.763 29.700 0.028 0.000 0.763 124 E HN 0.414 nan 8.360 nan 0.000 0.478 125 K N -0.635 119.797 120.400 0.053 0.000 2.444 125 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 125 K C 0.841 177.463 176.600 0.037 0.000 1.024 125 K CA 0.452 56.768 56.287 0.047 0.000 1.077 125 K CB 0.742 33.282 32.500 0.067 0.000 0.833 125 K HN 0.216 nan 8.250 nan 0.000 0.517 126 G N 2.072 110.893 108.800 0.035 0.000 2.175 126 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 126 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 126 G C -0.226 174.679 174.900 0.007 0.000 0.982 126 G CA -0.318 44.794 45.100 0.020 0.000 0.641 126 G HN 0.272 nan 8.290 nan 0.000 0.527 127 R N 0.124 120.632 120.500 0.012 0.000 2.459 127 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 127 R C 0.355 176.635 176.300 -0.033 0.000 1.050 127 R CA -0.717 55.368 56.100 -0.024 0.000 1.055 127 R CB 1.078 31.344 30.300 -0.057 0.000 1.045 127 R HN 0.133 nan 8.270 nan 0.000 0.495 128 I N 1.939 122.471 120.570 -0.065 0.000 2.416 128 I HA 0.136 4.306 4.170 -0.000 0.000 0.288 128 I C 0.518 176.552 176.117 -0.137 0.000 1.051 128 I CA -0.250 60.999 61.300 -0.084 0.000 1.375 128 I CB 0.962 38.913 38.000 -0.082 0.000 1.407 128 I HN 0.691 nan 8.210 nan 0.000 0.516 129 A N 8.427 131.133 122.820 -0.190 0.000 2.260 129 A HA 0.681 5.001 4.320 -0.000 0.000 0.308 129 A C -0.180 177.056 177.584 -0.580 0.000 1.254 129 A CA -0.475 51.347 52.037 -0.358 0.000 0.874 129 A CB 0.238 19.010 19.000 -0.379 0.000 1.153 129 A HN 0.655 nan 8.150 nan 0.000 0.527 130 I N 2.830 123.130 120.570 -0.449 0.000 2.339 130 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 130 I C -1.151 174.799 176.117 -0.278 0.000 0.994 130 I CA -0.323 60.770 61.300 -0.345 0.000 1.191 130 I CB 1.223 39.138 38.000 -0.143 0.000 1.343 130 I HN 0.463 nan 8.210 nan 0.000 0.458 131 F N 4.604 124.575 119.950 0.035 0.000 2.469 131 F HA 0.760 5.287 4.527 -0.000 0.000 0.332 131 F C 0.469 176.273 175.800 0.007 0.000 1.103 131 F CA -0.801 57.214 58.000 0.024 0.000 0.979 131 F CB 1.734 40.720 39.000 -0.024 0.000 1.137 131 F HN 0.421 nan 8.300 nan 0.000 0.463 132 A N 1.557 124.504 122.820 0.213 0.000 2.430 132 A HA 0.831 5.151 4.320 -0.000 0.000 0.300 132 A C 0.288 177.916 177.584 0.073 0.000 1.124 132 A CA -0.339 51.766 52.037 0.112 0.000 0.766 132 A CB 1.164 20.214 19.000 0.082 0.000 1.328 132 A HN 1.845 nan 8.150 nan 0.000 0.424 133 A N -0.844 122.004 122.820 0.046 0.000 3.080 133 A HA 0.266 4.586 4.320 -0.000 0.000 0.254 133 A C 2.149 179.741 177.584 0.014 0.000 1.277 133 A CA 1.712 53.765 52.037 0.028 0.000 1.065 133 A CB -2.100 16.916 19.000 0.027 0.000 1.160 133 A HN 3.207 nan 8.150 nan 0.000 0.886 134 G N -1.982 106.822 108.800 0.005 0.000 2.622 134 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.307 134 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.307 134 G C 1.182 176.031 174.900 -0.086 0.000 1.226 134 G CA 1.414 46.501 45.100 -0.021 0.000 0.997 134 G HN 1.571 nan 8.290 nan 0.000 0.551 135 T N 1.475 115.984 114.554 -0.075 0.000 2.985 135 T HA 0.336 4.686 4.350 -0.000 0.000 0.266 135 T C 2.206 176.856 174.700 -0.084 0.000 1.076 135 T CA 2.320 64.335 62.100 -0.141 0.000 1.135 135 T CB -0.579 68.167 68.868 -0.203 0.000 0.890 135 T HN 2.425 nan 8.240 nan 0.000 0.480 136 G N 1.640 110.434 108.800 -0.011 0.000 2.176 136 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 136 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 136 G C -0.049 174.902 174.900 0.085 0.000 0.979 136 G CA -0.287 44.830 45.100 0.029 0.000 0.641 136 G HN 0.478 nan 8.290 nan 0.000 0.530 137 N N 1.331 120.101 118.700 0.117 0.000 2.321 137 N HA 0.536 5.276 4.740 -0.000 0.000 0.299 137 N C -2.487 173.193 175.510 0.282 0.000 1.048 137 N CA -1.145 52.046 53.050 0.235 0.000 0.836 137 N CB 2.682 41.354 38.487 0.309 0.000 1.269 137 N HN 0.139 nan 8.380 nan 0.000 0.486 138 P HA 0.222 nan 4.420 nan 0.000 0.274 138 P C -0.196 177.172 177.300 0.114 0.000 1.256 138 P CA -0.058 63.024 63.100 -0.029 0.000 0.795 138 P CB 0.633 32.163 31.700 -0.282 0.000 1.038 139 F N -4.922 114.983 119.950 -0.076 0.000 2.794 139 F HA -0.226 4.301 4.527 -0.000 0.000 0.335 139 F C 0.226 175.777 175.800 -0.414 0.000 0.653 139 F CA 0.801 58.663 58.000 -0.230 0.000 1.266 139 F CB -2.577 36.237 39.000 -0.310 0.000 1.666 139 F HN 0.081 nan 8.300 nan 0.000 0.314 140 F N 0.071 120.083 119.950 0.104 0.000 2.492 140 F HA 0.585 5.112 4.527 -0.000 0.000 0.327 140 F C 0.937 176.760 175.800 0.039 0.000 1.079 140 F CA -0.613 57.429 58.000 0.071 0.000 0.967 140 F CB 1.338 40.372 39.000 0.056 0.000 1.169 140 F HN -0.106 nan 8.300 nan 0.000 0.472 141 T N -2.507 112.185 114.554 0.231 0.000 2.847 141 T HA 0.192 4.542 4.350 -0.000 0.000 0.279 141 T C 1.022 175.795 174.700 0.123 0.000 0.984 141 T CA -0.525 61.658 62.100 0.139 0.000 0.988 141 T CB 1.174 70.112 68.868 0.117 0.000 1.040 141 T HN 0.592 nan 8.240 nan 0.000 0.528 142 T N 0.881 115.489 114.554 0.090 0.000 2.759 142 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 142 T C 1.459 176.204 174.700 0.075 0.000 1.042 142 T CA 1.528 63.672 62.100 0.074 0.000 1.140 142 T CB -0.520 68.389 68.868 0.068 0.000 0.864 142 T HN 0.643 nan 8.240 nan 0.000 0.455 143 D N 0.872 121.325 120.400 0.088 0.000 2.104 143 D HA -0.050 4.590 4.640 -0.000 0.000 0.194 143 D C 2.475 178.829 176.300 0.090 0.000 0.994 143 D CA 0.957 55.014 54.000 0.095 0.000 0.830 143 D CB -0.481 40.386 40.800 0.112 0.000 0.959 143 D HN 0.218 nan 8.370 nan 0.000 0.452 144 S N -0.126 115.638 115.700 0.107 0.000 2.365 144 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 144 S C 2.046 176.645 174.600 -0.002 0.000 1.039 144 S CA 1.525 59.775 58.200 0.083 0.000 1.033 144 S CB -0.658 62.643 63.200 0.168 0.000 0.887 144 S HN 0.441 nan 8.310 nan 0.000 0.447 145 G N 0.872 109.668 108.800 -0.006 0.000 2.418 145 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 145 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 145 G C 1.569 176.421 174.900 -0.079 0.000 1.158 145 G CA 0.940 45.995 45.100 -0.076 0.000 0.771 145 G HN 0.588 nan 8.290 nan 0.000 0.545 146 A N 1.238 124.056 122.820 -0.004 0.000 1.883 146 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 146 A C 2.820 180.405 177.584 0.002 0.000 1.186 146 A CA 2.439 54.491 52.037 0.026 0.000 0.624 146 A CB -0.832 18.208 19.000 0.067 0.000 0.822 146 A HN 0.772 nan 8.150 nan 0.000 0.444 147 A N -0.388 122.433 122.820 0.003 0.000 1.873 147 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 147 A C 2.184 179.735 177.584 -0.055 0.000 1.186 147 A CA 1.452 53.487 52.037 -0.003 0.000 0.616 147 A CB -0.645 18.365 19.000 0.018 0.000 0.823 147 A HN 0.551 nan 8.150 nan 0.000 0.442 148 L N -0.914 120.250 121.223 -0.099 0.000 2.042 148 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 148 L C 2.543 179.286 176.870 -0.212 0.000 1.076 148 L CA 1.935 56.681 54.840 -0.156 0.000 0.749 148 L CB -0.644 41.291 42.059 -0.206 0.000 0.893 148 L HN 0.318 nan 8.230 nan 0.000 0.432 149 R N 0.173 120.504 120.500 -0.282 0.000 2.066 149 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 149 R C 2.265 178.476 176.300 -0.149 0.000 1.131 149 R CA 1.477 57.325 56.100 -0.419 0.000 0.955 149 R CB -1.119 28.834 30.300 -0.578 0.000 0.851 149 R HN 0.501 nan 8.270 nan 0.000 0.432 150 A N 1.226 124.025 122.820 -0.035 0.000 1.908 150 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 150 A C 2.340 179.935 177.584 0.019 0.000 1.181 150 A CA 1.492 53.550 52.037 0.034 0.000 0.627 150 A CB -0.586 18.438 19.000 0.040 0.000 0.818 150 A HN 0.244 nan 8.150 nan 0.000 0.445 151 I N -0.709 119.851 120.570 -0.017 0.000 2.252 151 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 151 I C 2.445 178.561 176.117 -0.001 0.000 1.102 151 I CA 1.543 62.834 61.300 -0.015 0.000 1.385 151 I CB -0.503 37.474 38.000 -0.039 0.000 1.064 151 I HN 0.398 nan 8.210 nan 0.000 0.414 152 E N 1.137 121.328 120.200 -0.014 0.000 2.110 152 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 152 E C 2.086 178.746 176.600 0.099 0.000 0.988 152 E CA 1.466 57.893 56.400 0.044 0.000 0.804 152 E CB -0.138 29.604 29.700 0.070 0.000 0.745 152 E HN 0.661 nan 8.360 nan 0.000 0.458 153 I N -3.223 117.413 120.570 0.110 0.000 3.684 153 I HA 0.287 4.457 4.170 -0.000 0.000 0.304 153 I C 1.089 177.266 176.117 0.101 0.000 1.278 153 I CA 0.490 61.879 61.300 0.147 0.000 1.272 153 I CB -0.053 38.087 38.000 0.234 0.000 1.029 153 I HN 0.083 nan 8.210 nan 0.000 0.458 154 G N 1.989 110.831 108.800 0.071 0.000 2.221 154 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 154 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 154 G C 0.395 175.335 174.900 0.066 0.000 1.041 154 G CA 0.108 45.242 45.100 0.057 0.000 0.807 154 G HN 0.969 nan 8.290 nan 0.000 0.502 155 A N -0.243 122.621 122.820 0.072 0.000 2.498 155 A HA 0.487 4.807 4.320 -0.000 0.000 0.239 155 A C 1.299 178.925 177.584 0.071 0.000 1.068 155 A CA 0.736 52.817 52.037 0.074 0.000 0.766 155 A CB 0.351 19.393 19.000 0.070 0.000 1.003 155 A HN 0.331 nan 8.150 nan 0.000 0.497 156 D N 0.607 121.064 120.400 0.095 0.000 2.289 156 D HA 0.075 4.715 4.640 -0.000 0.000 0.207 156 D C 0.199 176.561 176.300 0.102 0.000 0.966 156 D CA 0.932 55.021 54.000 0.148 0.000 0.868 156 D CB 0.233 41.183 40.800 0.251 0.000 0.943 156 D HN 0.377 nan 8.370 nan 0.000 0.514 157 L N 0.950 122.160 121.223 -0.022 0.000 2.482 157 L HA 0.361 4.701 4.340 -0.000 0.000 0.263 157 L C -1.703 175.104 176.870 -0.105 0.000 0.957 157 L CA -0.602 54.121 54.840 -0.195 0.000 0.836 157 L CB 3.056 44.757 42.059 -0.597 0.000 1.324 157 L HN -0.144 nan 8.230 nan 0.000 0.406 158 L N 4.883 126.065 121.223 -0.069 0.000 2.287 158 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 158 L C -1.462 175.395 176.870 -0.022 0.000 1.022 158 L CA -0.654 54.180 54.840 -0.010 0.000 0.814 158 L CB 1.390 43.472 42.059 0.038 0.000 1.217 158 L HN 0.531 nan 8.230 nan 0.000 0.420 159 L N 5.627 126.853 121.223 0.005 0.000 2.296 159 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 159 L C -0.258 176.735 176.870 0.205 0.000 1.023 159 L CA -0.144 54.735 54.840 0.064 0.000 0.812 159 L CB 1.490 43.541 42.059 -0.013 0.000 1.223 159 L HN 0.454 nan 8.230 nan 0.000 0.421 160 K N 3.074 123.633 120.400 0.265 0.000 2.404 160 K HA 0.718 5.038 4.320 -0.000 0.000 0.257 160 K C -0.552 176.145 176.600 0.161 0.000 1.026 160 K CA -0.458 55.947 56.287 0.197 0.000 0.951 160 K CB 1.078 33.664 32.500 0.143 0.000 1.203 160 K HN 0.710 nan 8.250 nan 0.000 0.446 161 A N 3.227 126.066 122.820 0.032 0.000 2.454 161 A HA 0.311 4.631 4.320 -0.000 0.000 0.260 161 A C 0.056 177.537 177.584 -0.172 0.000 1.106 161 A CA 0.063 51.911 52.037 -0.314 0.000 0.780 161 A CB 0.779 19.589 19.000 -0.316 0.000 1.044 161 A HN 0.762 nan 8.150 nan 0.000 0.498 162 T N 0.694 115.126 114.554 -0.204 0.000 2.669 162 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 162 T C 0.981 175.622 174.700 -0.098 0.000 1.019 162 T CA -0.417 61.628 62.100 -0.091 0.000 1.039 162 T CB 1.233 70.089 68.868 -0.020 0.000 1.374 162 T HN 0.577 nan 8.240 nan 0.000 0.523 163 K N -0.101 120.267 120.400 -0.054 0.000 2.243 163 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 163 K C 0.659 177.228 176.600 -0.052 0.000 1.051 163 K CA 0.597 56.850 56.287 -0.057 0.000 0.970 163 K CB 0.149 32.621 32.500 -0.047 0.000 0.755 163 K HN 0.467 nan 8.250 nan 0.000 0.465 164 V N -1.281 118.620 119.914 -0.023 0.000 2.769 164 V HA 0.316 4.436 4.120 -0.000 0.000 0.312 164 V C -0.354 175.816 176.094 0.126 0.000 1.058 164 V CA -1.030 61.275 62.300 0.008 0.000 0.952 164 V CB 1.796 33.566 31.823 -0.088 0.000 1.019 164 V HN -0.104 nan 8.190 nan 0.000 0.445 165 D N 2.224 122.754 120.400 0.217 0.000 2.801 165 D HA 0.534 5.174 4.640 -0.000 0.000 0.232 165 D C 0.514 176.964 176.300 0.250 0.000 1.128 165 D CA 1.799 55.925 54.000 0.211 0.000 1.003 165 D CB -0.310 40.596 40.800 0.177 0.000 1.110 165 D HN 1.378 nan 8.370 nan 0.000 0.477 166 G N -0.616 108.325 108.800 0.236 0.000 2.316 166 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.349 166 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.349 166 G C -1.274 173.709 174.900 0.138 0.000 1.274 166 G CA -0.503 44.659 45.100 0.103 0.000 1.018 166 G HN 0.143 nan 8.290 nan 0.000 0.486 167 V N 0.818 120.742 119.914 0.015 0.000 2.427 167 V HA 0.702 4.822 4.120 -0.000 0.000 0.286 167 V C -0.615 175.489 176.094 0.017 0.000 1.034 167 V CA -0.419 61.956 62.300 0.124 0.000 0.893 167 V CB 0.967 32.873 31.823 0.138 0.000 0.982 167 V HN 0.633 nan 8.190 nan 0.000 0.452 168 Y N 1.306 121.664 120.300 0.098 0.000 2.562 168 Y HA 0.324 4.874 4.550 -0.000 0.000 0.343 168 Y C 1.203 177.142 175.900 0.066 0.000 1.025 168 Y CA -0.875 57.225 58.100 -0.000 0.000 1.082 168 Y CB 1.303 39.752 38.460 -0.018 0.000 1.264 168 Y HN 0.634 nan 8.280 nan 0.000 0.478 169 D N 0.940 121.403 120.400 0.105 0.000 2.117 169 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 169 D C -0.043 176.318 176.300 0.102 0.000 0.987 169 D CA 1.563 55.627 54.000 0.107 0.000 0.829 169 D CB 0.408 41.184 40.800 -0.040 0.000 0.961 169 D HN 0.706 nan 8.370 nan 0.000 0.460 170 K N -0.876 119.583 120.400 0.098 0.000 2.507 170 K HA 0.211 4.531 4.320 -0.000 0.000 0.284 170 K C -1.125 175.517 176.600 0.071 0.000 1.038 170 K CA -0.852 55.467 56.287 0.054 0.000 0.903 170 K CB 0.323 32.783 32.500 -0.068 0.000 1.531 170 K HN -0.323 nan 8.250 nan 0.000 0.430 171 D N 2.469 122.924 120.400 0.093 0.000 2.368 171 D HA 0.054 4.694 4.640 -0.000 0.000 0.268 171 D C -1.355 174.930 176.300 -0.025 0.000 1.298 171 D CA -1.871 52.145 54.000 0.026 0.000 0.938 171 D CB 0.893 41.728 40.800 0.059 0.000 1.101 171 D HN 0.226 nan 8.370 nan 0.000 0.509 172 P HA -0.095 nan 4.420 nan 0.000 0.226 172 P C 0.774 177.953 177.300 -0.202 0.000 1.153 172 P CA 0.760 63.670 63.100 -0.316 0.000 0.777 172 P CB 0.378 31.555 31.700 -0.872 0.000 0.794 173 K N 0.129 120.415 120.400 -0.189 0.000 2.296 173 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 173 K C 1.892 178.398 176.600 -0.157 0.000 1.048 173 K CA 0.841 57.038 56.287 -0.148 0.000 0.966 173 K CB 0.097 32.520 32.500 -0.129 0.000 0.754 173 K HN 0.185 nan 8.250 nan 0.000 0.466 174 K N -0.368 119.904 120.400 -0.214 0.000 2.348 174 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 174 K C 0.045 176.325 176.600 -0.532 0.000 1.052 174 K CA 0.373 56.428 56.287 -0.387 0.000 1.004 174 K CB 0.597 32.791 32.500 -0.510 0.000 0.873 174 K HN 0.144 nan 8.250 nan 0.000 0.523 175 H N 0.613 119.648 119.070 -0.058 0.000 2.887 175 H HA 0.105 4.661 4.556 -0.000 0.000 0.300 175 H C 0.584 175.890 175.328 -0.036 0.000 1.038 175 H CA -0.342 55.682 56.048 -0.039 0.000 1.352 175 H CB 1.639 31.383 29.762 -0.030 0.000 1.473 175 H HN 0.060 nan 8.280 nan 0.000 0.503 176 S N 0.837 116.572 115.700 0.059 0.000 2.507 176 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 176 S C 1.288 175.922 174.600 0.056 0.000 0.988 176 S CA 0.739 58.962 58.200 0.038 0.000 0.944 176 S CB 0.202 63.412 63.200 0.017 0.000 0.762 176 S HN 0.401 nan 8.310 nan 0.000 0.526 177 D N 2.265 122.714 120.400 0.081 0.000 2.312 177 D HA 0.215 4.855 4.640 -0.000 0.000 0.211 177 D C 0.883 177.211 176.300 0.045 0.000 0.964 177 D CA 0.469 54.503 54.000 0.056 0.000 0.877 177 D CB -0.317 40.517 40.800 0.056 0.000 0.924 177 D HN 0.571 nan 8.370 nan 0.000 0.515 178 A N 0.202 123.070 122.820 0.080 0.000 2.531 178 A HA 0.222 4.542 4.320 -0.000 0.000 0.236 178 A C 0.104 177.738 177.584 0.084 0.000 1.062 178 A CA -0.021 52.074 52.037 0.096 0.000 0.760 178 A CB 0.618 19.705 19.000 0.146 0.000 0.995 178 A HN -0.000 nan 8.150 nan 0.000 0.501 179 V N 3.674 123.584 119.914 -0.008 0.000 2.370 179 V HA 0.371 4.491 4.120 -0.000 0.000 0.283 179 V C 0.614 176.459 176.094 -0.415 0.000 1.023 179 V CA -0.492 61.700 62.300 -0.179 0.000 0.857 179 V CB 1.199 32.868 31.823 -0.257 0.000 0.985 179 V HN 0.975 nan 8.190 nan 0.000 0.443 180 R N 3.941 124.152 120.500 -0.481 0.000 2.349 180 R HA 0.406 4.746 4.340 -0.000 0.000 0.299 180 R C -1.321 174.623 176.300 -0.593 0.000 1.027 180 R CA -0.405 55.224 56.100 -0.784 0.000 0.958 180 R CB 0.679 30.496 30.300 -0.806 0.000 1.047 180 R HN 0.638 nan 8.270 nan 0.000 0.468 181 Y N 2.861 123.024 120.300 -0.228 0.000 2.327 181 Y HA 0.099 4.649 4.550 -0.000 0.000 0.336 181 Y C 0.631 176.463 175.900 -0.113 0.000 1.035 181 Y CA -0.422 57.603 58.100 -0.126 0.000 1.165 181 Y CB 1.631 40.036 38.460 -0.092 0.000 1.181 181 Y HN 0.733 nan 8.280 nan 0.000 0.494 182 D N 0.446 120.885 120.400 0.065 0.000 2.183 182 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 182 D C -0.077 176.247 176.300 0.040 0.000 0.969 182 D CA 1.207 55.225 54.000 0.029 0.000 0.842 182 D CB 0.272 41.086 40.800 0.024 0.000 0.957 182 D HN 0.246 nan 8.370 nan 0.000 0.484 183 S N -0.698 115.034 115.700 0.054 0.000 2.543 183 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 183 S C -1.485 173.113 174.600 -0.002 0.000 1.148 183 S CA -0.731 57.482 58.200 0.022 0.000 0.914 183 S CB 1.017 64.230 63.200 0.022 0.000 1.096 183 S HN 0.013 nan 8.310 nan 0.000 0.471 184 L N 1.389 122.588 121.223 -0.041 0.000 2.465 184 L HA 0.597 4.937 4.340 -0.000 0.000 0.257 184 L C -0.113 176.708 176.870 -0.082 0.000 0.988 184 L CA -0.670 54.119 54.840 -0.086 0.000 0.827 184 L CB 2.535 44.513 42.059 -0.135 0.000 1.397 184 L HN 0.514 nan 8.230 nan 0.000 0.410 185 T N -1.013 113.507 114.554 -0.057 0.000 2.934 185 T HA 0.299 4.649 4.350 -0.000 0.000 0.283 185 T C 0.773 175.480 174.700 0.013 0.000 1.005 185 T CA 0.081 62.173 62.100 -0.013 0.000 1.041 185 T CB 0.665 69.550 68.868 0.028 0.000 1.042 185 T HN 0.372 nan 8.240 nan 0.000 0.505 186 Y N 1.124 121.458 120.300 0.057 0.000 2.151 186 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 186 Y C 2.512 178.516 175.900 0.173 0.000 1.166 186 Y CA 1.760 59.920 58.100 0.100 0.000 1.163 186 Y CB 0.106 38.496 38.460 -0.117 0.000 0.974 186 Y HN 0.687 nan 8.280 nan 0.000 0.511 187 D N -0.308 120.226 120.400 0.223 0.000 2.149 187 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 187 D C 1.738 178.093 176.300 0.092 0.000 0.972 187 D CA 1.219 55.308 54.000 0.148 0.000 0.835 187 D CB -0.215 40.641 40.800 0.093 0.000 0.966 187 D HN 0.536 nan 8.370 nan 0.000 0.476 188 E N 0.755 120.983 120.200 0.047 0.000 2.085 188 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 188 E C 2.385 178.960 176.600 -0.041 0.000 0.994 188 E CA 0.607 56.995 56.400 -0.022 0.000 0.801 188 E CB 0.046 29.701 29.700 -0.075 0.000 0.743 188 E HN 0.046 nan 8.360 nan 0.000 0.453 189 V N 1.112 121.023 119.914 -0.005 0.000 2.287 189 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 189 V C 2.229 178.290 176.094 -0.054 0.000 1.053 189 V CA 1.452 63.718 62.300 -0.057 0.000 1.027 189 V CB -0.327 31.476 31.823 -0.034 0.000 0.646 189 V HN 0.227 nan 8.190 nan 0.000 0.447 190 I N -1.078 119.525 120.570 0.056 0.000 2.252 190 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 190 I C 2.219 178.345 176.117 0.014 0.000 1.102 190 I CA 1.633 62.961 61.300 0.047 0.000 1.385 190 I CB -0.411 37.672 38.000 0.139 0.000 1.064 190 I HN 0.265 nan 8.210 nan 0.000 0.414 191 M N -0.074 119.535 119.600 0.015 0.000 2.132 191 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 191 M C 1.963 178.252 176.300 -0.018 0.000 1.065 191 M CA 1.813 57.113 55.300 0.001 0.000 1.122 191 M CB -0.361 32.240 32.600 0.001 0.000 1.365 191 M HN 0.241 nan 8.290 nan 0.000 0.411 192 Q N -0.565 119.210 119.800 -0.043 0.000 2.444 192 Q HA 0.247 4.587 4.340 -0.000 0.000 0.206 192 Q C 0.804 176.782 176.000 -0.036 0.000 0.948 192 Q CA 0.434 56.209 55.803 -0.047 0.000 0.946 192 Q CB -0.009 28.672 28.738 -0.095 0.000 1.027 192 Q HN 0.747 nan 8.270 nan 0.000 0.513 193 G N 1.575 110.351 108.800 -0.040 0.000 2.273 193 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 193 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 193 G C -0.128 174.742 174.900 -0.051 0.000 1.047 193 G CA 0.002 45.078 45.100 -0.040 0.000 0.869 193 G HN 0.255 nan 8.290 nan 0.000 0.502 194 L N -0.119 121.057 121.223 -0.079 0.000 2.371 194 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 194 L C 0.463 177.254 176.870 -0.131 0.000 1.124 194 L CA -0.670 54.126 54.840 -0.072 0.000 0.816 194 L CB 0.792 42.807 42.059 -0.074 0.000 1.129 194 L HN 0.050 nan 8.230 nan 0.000 0.448 195 E N 2.312 122.460 120.200 -0.086 0.000 2.115 195 E HA 0.212 4.562 4.350 -0.000 0.000 0.282 195 E C 0.133 176.665 176.600 -0.113 0.000 0.987 195 E CA -0.123 56.211 56.400 -0.111 0.000 0.797 195 E CB 2.198 31.869 29.700 -0.048 0.000 1.086 195 E HN 0.376 nan 8.360 nan 0.000 0.397 196 V N 2.856 122.647 119.914 -0.205 0.000 2.950 196 V HA 0.265 4.385 4.120 -0.000 0.000 0.231 196 V C 0.692 176.775 176.094 -0.018 0.000 1.205 196 V CA 0.702 62.930 62.300 -0.120 0.000 1.239 196 V CB 0.350 32.061 31.823 -0.186 0.000 1.050 196 V HN 0.539 nan 8.190 nan 0.000 0.498 197 M N 0.150 119.738 119.600 -0.021 0.000 2.704 197 M HA 0.385 4.865 4.480 -0.000 0.000 0.284 197 M C -1.450 174.887 176.300 0.062 0.000 1.275 197 M CA -0.802 54.553 55.300 0.092 0.000 0.811 197 M CB 2.158 34.898 32.600 0.232 0.000 1.741 197 M HN 0.331 nan 8.290 nan 0.000 0.458 198 D N 0.147 120.603 120.400 0.094 0.000 2.361 198 D HA 0.057 4.697 4.640 -0.000 0.000 0.239 198 D C 0.354 176.733 176.300 0.132 0.000 1.200 198 D CA -0.055 53.994 54.000 0.081 0.000 0.915 198 D CB 0.733 41.582 40.800 0.081 0.000 1.170 198 D HN 0.575 nan 8.370 nan 0.000 0.444 199 T N 1.271 115.889 114.554 0.106 0.000 2.624 199 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 199 T C 1.950 176.761 174.700 0.184 0.000 1.041 199 T CA 2.453 64.639 62.100 0.144 0.000 1.159 199 T CB -0.565 68.357 68.868 0.090 0.000 0.863 199 T HN 0.672 nan 8.240 nan 0.000 0.434 200 A N 1.391 124.302 122.820 0.152 0.000 1.902 200 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 200 A C 2.664 180.356 177.584 0.180 0.000 1.181 200 A CA 2.019 54.157 52.037 0.169 0.000 0.623 200 A CB -1.164 17.960 19.000 0.207 0.000 0.818 200 A HN 0.545 nan 8.150 nan 0.000 0.443 201 A N -1.353 121.586 122.820 0.198 0.000 1.873 201 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 201 A C 2.042 179.750 177.584 0.208 0.000 1.186 201 A CA 1.577 53.723 52.037 0.182 0.000 0.616 201 A CB -0.746 18.364 19.000 0.184 0.000 0.823 201 A HN 0.574 nan 8.150 nan 0.000 0.442 202 F N 0.993 121.004 119.950 0.100 0.000 2.126 202 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 202 F C 2.587 178.438 175.800 0.085 0.000 1.096 202 F CA 1.065 59.148 58.000 0.137 0.000 1.255 202 F CB -0.522 38.563 39.000 0.141 0.000 0.997 202 F HN 0.251 nan 8.300 nan 0.000 0.479 203 A N -0.026 122.858 122.820 0.106 0.000 1.902 203 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 203 A C 2.122 179.633 177.584 -0.123 0.000 1.181 203 A CA 1.677 53.692 52.037 -0.038 0.000 0.623 203 A CB -1.270 17.755 19.000 0.041 0.000 0.818 203 A HN 0.463 nan 8.150 nan 0.000 0.443 204 L N -0.156 121.036 121.223 -0.052 0.000 2.012 204 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 204 L C 2.650 179.435 176.870 -0.141 0.000 1.073 204 L CA 2.425 57.221 54.840 -0.073 0.000 0.748 204 L CB -0.790 41.255 42.059 -0.023 0.000 0.891 204 L HN 0.337 nan 8.230 nan 0.000 0.431 205 A N -0.542 122.187 122.820 -0.153 0.000 1.930 205 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 205 A C 2.540 179.813 177.584 -0.518 0.000 1.175 205 A CA 1.573 53.497 52.037 -0.189 0.000 0.627 205 A CB -0.654 18.335 19.000 -0.017 0.000 0.815 205 A HN 0.528 nan 8.150 nan 0.000 0.443 206 R N -0.176 119.790 120.500 -0.890 0.000 2.081 206 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 206 R C 0.940 176.852 176.300 -0.647 0.000 1.131 206 R CA 1.898 57.184 56.100 -1.357 0.000 0.960 206 R CB -0.362 29.240 30.300 -1.165 0.000 0.856 206 R HN 0.381 nan 8.270 nan 0.000 0.436 207 D N -0.346 119.824 120.400 -0.382 0.000 2.310 207 D HA -0.040 4.600 4.640 -0.000 0.000 0.212 207 D C 0.892 177.083 176.300 -0.182 0.000 0.965 207 D CA 0.953 54.817 54.000 -0.227 0.000 0.879 207 D CB 0.242 40.953 40.800 -0.148 0.000 0.921 207 D HN 0.123 nan 8.370 nan 0.000 0.510 208 S N -0.079 115.503 115.700 -0.197 0.000 2.554 208 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 208 S C -0.104 174.422 174.600 -0.125 0.000 0.980 208 S CA -0.401 57.722 58.200 -0.128 0.000 0.939 208 S CB 0.477 63.622 63.200 -0.093 0.000 0.832 208 S HN 0.088 nan 8.310 nan 0.000 0.486 209 D N 1.947 122.220 120.400 -0.211 0.000 2.802 209 D HA -0.179 4.461 4.640 -0.000 0.000 0.229 209 D C -0.491 175.801 176.300 -0.014 0.000 1.203 209 D CA 0.322 54.235 54.000 -0.146 0.000 0.712 209 D CB -0.944 39.822 40.800 -0.056 0.000 0.973 209 D HN 0.383 nan 8.370 nan 0.000 0.407 210 L N 1.596 122.811 121.223 -0.014 0.000 2.313 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.282 210 L C -1.939 175.035 176.870 0.173 0.000 1.092 210 L CA -1.433 53.447 54.840 0.067 0.000 0.831 210 L CB 0.956 43.039 42.059 0.040 0.000 1.159 210 L HN -0.069 nan 8.230 nan 0.000 0.442 211 P HA 0.164 nan 4.420 nan 0.000 0.271 211 P C -1.068 176.248 177.300 0.027 0.000 1.226 211 P CA 0.110 63.260 63.100 0.084 0.000 0.765 211 P CB 0.522 32.266 31.700 0.073 0.000 0.835 212 L N 3.857 125.086 121.223 0.010 0.000 2.305 212 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 212 L C 0.606 177.463 176.870 -0.022 0.000 1.013 212 L CA -0.857 53.986 54.840 0.006 0.000 0.819 212 L CB 1.688 43.773 42.059 0.044 0.000 1.227 212 L HN 0.216 nan 8.230 nan 0.000 0.417 213 R N 4.362 124.840 120.500 -0.037 0.000 2.247 213 R HA 0.444 4.784 4.340 -0.000 0.000 0.329 213 R C -0.878 175.496 176.300 0.122 0.000 1.014 213 R CA -0.392 55.689 56.100 -0.032 0.000 0.907 213 R CB 0.304 30.487 30.300 -0.195 0.000 1.146 213 R HN 0.396 nan 8.270 nan 0.000 0.499 214 I N 7.259 127.922 120.570 0.155 0.000 2.371 214 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 214 I C 0.034 176.342 176.117 0.319 0.000 1.028 214 I CA -0.346 61.088 61.300 0.223 0.000 1.345 214 I CB -0.331 37.751 38.000 0.136 0.000 1.407 214 I HN 0.698 nan 8.210 nan 0.000 0.501 215 F N 2.965 122.937 119.950 0.036 0.000 2.773 215 F HA 0.787 5.314 4.527 -0.000 0.000 0.314 215 F C -0.420 175.408 175.800 0.047 0.000 1.160 215 F CA -1.132 56.892 58.000 0.040 0.000 0.920 215 F CB 1.526 40.539 39.000 0.021 0.000 1.323 215 F HN 0.452 nan 8.300 nan 0.000 0.457 216 G N 1.700 110.367 108.800 -0.221 0.000 2.372 216 G HA2 0.501 4.461 3.960 -0.000 0.000 0.323 216 G HA3 0.501 4.461 3.960 -0.000 0.000 0.323 216 G C -0.733 173.942 174.900 -0.375 0.000 1.152 216 G CA -0.999 43.900 45.100 -0.334 0.000 0.906 216 G HN 0.764 nan 8.290 nan 0.000 0.460 217 M N 3.480 122.809 119.600 -0.452 0.000 3.742 217 M HA 0.028 4.508 4.480 -0.000 0.000 0.197 217 M C 1.911 178.175 176.300 -0.060 0.000 1.417 217 M CA -0.325 54.867 55.300 -0.179 0.000 1.653 217 M CB -0.060 32.449 32.600 -0.151 0.000 1.079 217 M HN 0.717 nan 8.290 nan 0.000 0.558 218 S N 0.507 116.192 115.700 -0.025 0.000 2.353 218 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 218 S C 0.635 175.241 174.600 0.010 0.000 1.035 218 S CA 0.975 59.171 58.200 -0.007 0.000 1.025 218 S CB -0.279 62.929 63.200 0.013 0.000 0.902 218 S HN 0.743 nan 8.310 nan 0.000 0.440 219 E N 1.171 121.391 120.200 0.034 0.000 2.393 219 E HA 0.559 4.909 4.350 -0.000 0.000 0.273 219 E C -3.342 173.286 176.600 0.046 0.000 0.918 219 E CA -2.999 53.420 56.400 0.032 0.000 0.773 219 E CB 0.989 30.708 29.700 0.031 0.000 1.275 219 E HN 0.005 nan 8.360 nan 0.000 0.451 220 P HA 0.065 nan 4.420 nan 0.000 0.266 220 P C 0.710 178.040 177.300 0.049 0.000 1.195 220 P CA 1.228 64.351 63.100 0.040 0.000 0.768 220 P CB 0.562 32.273 31.700 0.019 0.000 0.838 221 G N 0.972 109.806 108.800 0.057 0.000 2.217 221 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 221 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 221 G C 0.936 175.873 174.900 0.061 0.000 0.990 221 G CA 0.131 45.264 45.100 0.055 0.000 0.627 221 G HN 0.403 nan 8.290 nan 0.000 0.522 222 V N 0.675 120.642 119.914 0.088 0.000 2.392 222 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 222 V C 2.693 178.822 176.094 0.058 0.000 1.059 222 V CA 2.443 64.808 62.300 0.108 0.000 1.051 222 V CB -0.348 31.597 31.823 0.204 0.000 0.658 222 V HN 0.507 nan 8.190 nan 0.000 0.455 223 L N -0.709 120.554 121.223 0.066 0.000 2.056 223 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 223 L C 2.138 178.966 176.870 -0.069 0.000 1.078 223 L CA 1.713 56.546 54.840 -0.012 0.000 0.749 223 L CB -0.563 41.526 42.059 0.049 0.000 0.901 223 L HN 0.199 nan 8.230 nan 0.000 0.433 224 L N -0.708 120.484 121.223 -0.051 0.000 2.017 224 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 224 L C 2.829 179.598 176.870 -0.167 0.000 1.073 224 L CA 1.547 56.310 54.840 -0.128 0.000 0.745 224 L CB -0.281 41.749 42.059 -0.047 0.000 0.894 224 L HN 0.322 nan 8.230 nan 0.000 0.432 225 R N -0.193 120.292 120.500 -0.026 0.000 2.096 225 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 225 R C 2.172 178.480 176.300 0.013 0.000 1.139 225 R CA 1.792 57.916 56.100 0.041 0.000 0.952 225 R CB -0.498 29.835 30.300 0.054 0.000 0.854 225 R HN 0.384 nan 8.270 nan 0.000 0.436 226 I N 0.969 121.512 120.570 -0.045 0.000 2.208 226 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 226 I C 2.245 178.371 176.117 0.016 0.000 1.097 226 I CA 1.345 62.608 61.300 -0.061 0.000 1.363 226 I CB -0.252 37.610 38.000 -0.230 0.000 1.051 226 I HN 0.182 nan 8.210 nan 0.000 0.413 227 L N -0.284 120.902 121.223 -0.062 0.000 2.187 227 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 227 L C 1.863 178.720 176.870 -0.022 0.000 1.100 227 L CA 0.979 55.797 54.840 -0.038 0.000 0.765 227 L CB -0.656 41.284 42.059 -0.199 0.000 0.904 227 L HN 0.402 nan 8.230 nan 0.000 0.437 228 H N -0.670 118.429 119.070 0.048 0.000 2.517 228 H HA 0.227 4.783 4.556 -0.000 0.000 0.282 228 H C 1.545 176.879 175.328 0.010 0.000 1.023 228 H CA 0.572 56.631 56.048 0.018 0.000 1.169 228 H CB 0.528 30.298 29.762 0.014 0.000 1.454 228 H HN 0.363 nan 8.280 nan 0.000 0.556 229 G N 0.119 108.996 108.800 0.129 0.000 2.179 229 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 229 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 229 G C 0.626 175.574 174.900 0.079 0.000 0.990 229 G CA 0.008 45.158 45.100 0.084 0.000 0.646 229 G HN 0.666 nan 8.290 nan 0.000 0.517 230 A N 0.321 123.189 122.820 0.079 0.000 2.531 230 A HA 0.522 4.842 4.320 -0.000 0.000 0.236 230 A C 0.764 178.374 177.584 0.044 0.000 1.062 230 A CA 0.558 52.628 52.037 0.056 0.000 0.760 230 A CB 0.263 19.295 19.000 0.053 0.000 0.995 230 A HN 0.318 nan 8.150 nan 0.000 0.501 231 Q N 1.996 121.818 119.800 0.038 0.000 3.006 231 Q HA 0.325 4.665 4.340 -0.000 0.000 0.260 231 Q C -0.679 175.338 176.000 0.028 0.000 1.356 231 Q CA 0.450 56.273 55.803 0.032 0.000 1.070 231 Q CB -0.060 28.696 28.738 0.030 0.000 1.507 231 Q HN 0.645 nan 8.270 nan 0.000 0.568 232 I N -0.248 120.336 120.570 0.024 0.000 2.392 232 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 232 I C 1.197 177.361 176.117 0.079 0.000 0.985 232 I CA -0.192 61.141 61.300 0.055 0.000 1.221 232 I CB 1.461 39.505 38.000 0.075 0.000 1.366 232 I HN 0.602 nan 8.210 nan 0.000 0.467 233 G N 5.105 113.967 108.800 0.103 0.000 2.556 233 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.283 233 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.283 233 G C -0.110 174.814 174.900 0.041 0.000 1.177 233 G CA -0.008 45.157 45.100 0.108 0.000 0.978 233 G HN 0.612 nan 8.290 nan 0.000 0.554 234 T N 1.060 115.648 114.554 0.056 0.000 2.886 234 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 234 T C -0.494 174.220 174.700 0.024 0.000 1.012 234 T CA -0.503 61.616 62.100 0.031 0.000 0.982 234 T CB 1.814 70.703 68.868 0.036 0.000 1.018 234 T HN 0.739 nan 8.240 nan 0.000 0.451 235 L N 4.610 125.839 121.223 0.010 0.000 2.264 235 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 235 L C -1.035 175.813 176.870 -0.036 0.000 1.044 235 L CA -0.525 54.311 54.840 -0.007 0.000 0.807 235 L CB 0.943 43.009 42.059 0.012 0.000 1.192 235 L HN 0.428 nan 8.230 nan 0.000 0.425 236 V N 5.857 125.723 119.914 -0.081 0.000 2.417 236 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 236 V C -0.291 175.651 176.094 -0.253 0.000 1.024 236 V CA -0.519 61.656 62.300 -0.209 0.000 0.861 236 V CB 1.601 33.255 31.823 -0.283 0.000 0.985 236 V HN 0.840 nan 8.190 nan 0.000 0.436 237 Q N 2.048 121.725 119.800 -0.205 0.000 2.617 237 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 237 Q C -0.152 175.912 176.000 0.107 0.000 0.967 237 Q CA 0.066 55.884 55.803 0.026 0.000 0.887 237 Q CB 2.411 31.181 28.738 0.053 0.000 1.516 237 Q HN 1.285 nan 8.270 nan 0.000 0.395 238 G N 1.513 110.449 108.800 0.226 0.000 2.760 238 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.246 238 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.246 238 G C -1.373 173.620 174.900 0.155 0.000 1.359 238 G CA -0.622 44.565 45.100 0.145 0.000 0.861 238 G HN 0.417 nan 8.290 nan 0.000 0.541 239 R N -0.307 120.245 120.500 0.086 0.000 2.740 239 R HA 0.878 5.218 4.340 -0.000 0.000 0.282 239 R C 0.668 176.999 176.300 0.051 0.000 0.969 239 R CA 0.595 56.736 56.100 0.067 0.000 0.918 239 R CB 1.234 31.555 30.300 0.036 0.000 1.175 239 R HN 2.192 nan 8.270 nan 0.000 0.464 240 S N 0.000 115.729 115.700 0.049 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.221 58.200 0.035 0.000 1.107 240 S CB 0.000 63.214 63.200 0.024 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517