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 2phd_1_C DATA FIRST_RESID 16 DATA SEQUENCE QPKDTPELRA LYKSFEEESI IPLWTQLGDL MPIHPKSKAV PHVWKWSTLL DATA SEQUENCE RLARKSGELV PVXXGGERRA LGLANPGLGG NAYISPTMWA GIQYLGPRET DATA SEQUENCE APEHRHSQNA FRFVVEGEGV WTVVNGDPVR MSRGDLLLTP GWCFHGHMND DATA SEQUENCE TDQPMAWIDG LDIPFSQQMD VGFFEFGSDR XXDYATPNFS RGERLWCHPG DATA SEQUENCE LRPLSGLQNT VASPIGAYRW EFTDRALTEQ LLLEDEGQPA TVAPGHAAIR DATA SEQUENCE YVNPTTGGDV MPTLRCEFHR LRAGTETATR NEVGSTVFQV FEGAGAVVMN DATA SEQUENCE GETTKLEKGD MFVVPSWVPW SLQAETQFDL FRFSDAPIME ALSFMRTKIE DATA SEQUENCE GQ 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.040 176.000 0.067 0.000 1.003 16 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 16 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 17 P HA 0.994 nan 4.420 nan 0.000 0.357 17 P C -0.771 176.545 177.300 0.027 0.000 1.392 17 P CA 0.429 63.580 63.100 0.085 0.000 1.388 17 P CB 1.565 33.345 31.700 0.133 0.000 2.484 18 K N 0.809 121.215 120.400 0.010 0.000 2.132 18 K HA 0.663 4.982 4.320 -0.001 0.000 0.240 18 K C -0.026 176.570 176.600 -0.007 0.000 1.036 18 K CA 0.720 56.994 56.287 -0.021 0.000 0.888 18 K CB 0.151 32.621 32.500 -0.050 0.000 1.071 18 K HN 1.017 nan 8.250 nan 0.000 0.502 19 D N -1.228 119.146 120.400 -0.042 0.000 2.859 19 D HA 0.345 4.984 4.640 -0.001 0.000 0.223 19 D C -0.041 176.213 176.300 -0.076 0.000 1.218 19 D CA -0.431 53.535 54.000 -0.057 0.000 0.850 19 D CB 0.172 40.951 40.800 -0.035 0.000 1.656 19 D HN 0.485 nan 8.370 nan 0.000 0.484 20 T N 0.168 114.668 114.554 -0.090 0.000 2.443 20 T HA 0.315 4.665 4.350 -0.001 0.000 0.413 20 T C -0.749 173.906 174.700 -0.076 0.000 1.039 20 T CA 1.689 63.729 62.100 -0.100 0.000 1.083 20 T CB -1.387 67.433 68.868 -0.081 0.000 1.027 20 T HN 0.984 nan 8.240 nan 0.000 0.550 21 P HA -0.252 nan 4.420 nan 0.000 0.298 21 P C 0.947 178.217 177.300 -0.050 0.000 0.885 21 P CA 1.761 64.832 63.100 -0.049 0.000 0.822 21 P CB -1.805 29.871 31.700 -0.039 0.000 1.000 22 E N -0.896 119.279 120.200 -0.041 0.000 2.153 22 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 22 E C 2.282 178.857 176.600 -0.042 0.000 0.988 22 E CA 2.172 58.550 56.400 -0.035 0.000 0.811 22 E CB -0.810 28.875 29.700 -0.026 0.000 0.746 22 E HN 0.702 nan 8.360 nan 0.000 0.466 23 L N 0.963 122.151 121.223 -0.057 0.000 2.042 23 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 23 L C 2.879 179.682 176.870 -0.112 0.000 1.076 23 L CA 3.195 57.994 54.840 -0.069 0.000 0.749 23 L CB -0.907 41.079 42.059 -0.122 0.000 0.893 23 L HN 0.363 nan 8.230 nan 0.000 0.432 24 R N -0.202 120.212 120.500 -0.143 0.000 2.127 24 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 24 R C 2.220 178.504 176.300 -0.027 0.000 1.134 24 R CA 1.781 57.813 56.100 -0.113 0.000 0.975 24 R CB -2.010 28.235 30.300 -0.090 0.000 0.865 24 R HN 0.700 nan 8.270 nan 0.000 0.447 25 A N 0.585 123.385 122.820 -0.033 0.000 1.877 25 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 25 A C 2.377 179.929 177.584 -0.054 0.000 1.186 25 A CA 1.531 53.550 52.037 -0.029 0.000 0.620 25 A CB -0.431 18.551 19.000 -0.030 0.000 0.822 25 A HN 0.442 nan 8.150 nan 0.000 0.443 26 L N -1.115 120.055 121.223 -0.087 0.000 1.989 26 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 26 L C 2.336 178.933 176.870 -0.455 0.000 1.071 26 L CA 1.898 56.561 54.840 -0.295 0.000 0.749 26 L CB -1.218 40.685 42.059 -0.259 0.000 0.890 26 L HN 0.553 nan 8.230 nan 0.000 0.431 27 Y N -0.716 119.357 120.300 -0.378 0.000 2.384 27 Y HA -0.298 4.251 4.550 -0.001 0.000 0.289 27 Y C 2.615 178.487 175.900 -0.047 0.000 1.152 27 Y CA 1.274 59.279 58.100 -0.158 0.000 1.258 27 Y CB -0.065 38.391 38.460 -0.007 0.000 0.979 27 Y HN 0.248 nan 8.280 nan 0.000 0.549 28 K N -0.362 120.082 120.400 0.073 0.000 2.044 28 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 28 K C 2.237 178.864 176.600 0.044 0.000 1.045 28 K CA 1.062 57.385 56.287 0.060 0.000 0.951 28 K CB -0.020 32.504 32.500 0.040 0.000 0.738 28 K HN 0.097 nan 8.250 nan 0.000 0.443 29 S N 1.310 117.008 115.700 -0.003 0.000 2.368 29 S HA -0.203 4.267 4.470 -0.001 0.000 0.226 29 S C 1.734 176.424 174.600 0.149 0.000 1.044 29 S CA 1.529 59.748 58.200 0.032 0.000 1.062 29 S CB -0.557 62.638 63.200 -0.009 0.000 0.931 29 S HN 0.161 nan 8.310 nan 0.000 0.440 30 F N 1.716 121.664 119.950 -0.005 0.000 2.063 30 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 30 F C 2.635 178.402 175.800 -0.055 0.000 1.105 30 F CA 1.257 59.221 58.000 -0.059 0.000 1.215 30 F CB -1.294 37.620 39.000 -0.144 0.000 0.972 30 F HN 0.341 nan 8.300 nan 0.000 0.483 31 E N -0.048 120.262 120.200 0.183 0.000 2.077 31 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 31 E C 2.045 178.679 176.600 0.057 0.000 0.989 31 E CA 1.398 57.851 56.400 0.088 0.000 0.800 31 E CB -0.017 29.730 29.700 0.078 0.000 0.746 31 E HN 0.452 nan 8.360 nan 0.000 0.452 32 E N 0.438 120.676 120.200 0.063 0.000 2.017 32 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 32 E C 1.380 178.003 176.600 0.039 0.000 0.997 32 E CA 1.279 57.705 56.400 0.043 0.000 0.804 32 E CB 0.048 29.773 29.700 0.042 0.000 0.757 32 E HN 0.052 nan 8.360 nan 0.000 0.448 33 E N 0.322 120.557 120.200 0.058 0.000 2.382 33 E HA 0.097 4.447 4.350 -0.001 0.000 0.190 33 E C -0.404 176.206 176.600 0.016 0.000 1.125 33 E CA 0.042 56.469 56.400 0.045 0.000 0.929 33 E CB -0.187 29.556 29.700 0.072 0.000 1.053 33 E HN 0.024 nan 8.360 nan 0.000 0.475 34 S N -0.297 115.405 115.700 0.002 0.000 3.462 34 S HA -0.241 4.228 4.470 -0.001 0.000 0.370 34 S C 0.223 174.768 174.600 -0.091 0.000 1.028 34 S CA 0.305 58.483 58.200 -0.037 0.000 1.119 34 S CB -1.261 61.918 63.200 -0.035 0.000 0.906 34 S HN 0.293 nan 8.310 nan 0.000 0.471 35 I N 1.151 121.642 120.570 -0.132 0.000 2.385 35 I HA 0.441 4.610 4.170 -0.001 0.000 0.294 35 I C 0.356 176.222 176.117 -0.419 0.000 0.988 35 I CA -0.015 61.093 61.300 -0.320 0.000 1.265 35 I CB 1.167 38.859 38.000 -0.514 0.000 1.388 35 I HN 0.186 nan 8.210 nan 0.000 0.480 36 I N 7.981 128.297 120.570 -0.424 0.000 2.382 36 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 36 I C -2.059 173.696 176.117 -0.602 0.000 1.002 36 I CA -1.874 59.153 61.300 -0.456 0.000 1.135 36 I CB 1.466 39.295 38.000 -0.284 0.000 1.288 36 I HN 0.372 nan 8.210 nan 0.000 0.448 37 P HA 0.028 nan 4.420 nan 0.000 0.271 37 P C 0.506 177.339 177.300 -0.777 0.000 1.216 37 P CA -0.445 62.001 63.100 -1.090 0.000 0.776 37 P CB 1.586 32.157 31.700 -1.881 0.000 0.881 38 L N 3.160 124.090 121.223 -0.488 0.000 2.093 38 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 38 L C 2.280 179.080 176.870 -0.118 0.000 1.085 38 L CA 1.555 56.274 54.840 -0.202 0.000 0.755 38 L CB -1.311 40.733 42.059 -0.026 0.000 0.904 38 L HN 0.618 nan 8.230 nan 0.000 0.435 39 W N -0.634 120.658 121.300 -0.013 0.000 2.379 39 W HA -0.115 4.544 4.660 -0.001 0.000 0.307 39 W C 2.389 178.927 176.519 0.033 0.000 1.200 39 W CA 1.720 59.077 57.345 0.019 0.000 1.297 39 W CB -2.006 27.482 29.460 0.047 0.000 1.140 39 W HN 0.237 nan 8.180 nan 0.000 0.507 40 T N -1.264 113.060 114.554 -0.382 0.000 2.897 40 T HA -0.192 4.157 4.350 -0.001 0.000 0.271 40 T C 0.930 175.589 174.700 -0.069 0.000 1.084 40 T CA 1.107 63.136 62.100 -0.117 0.000 1.123 40 T CB -0.487 68.246 68.868 -0.225 0.000 0.865 40 T HN 0.256 nan 8.240 nan 0.000 0.496 41 Q N 0.467 120.196 119.800 -0.118 0.000 2.354 41 Q HA 0.495 4.834 4.340 -0.001 0.000 0.244 41 Q C -0.428 175.561 176.000 -0.018 0.000 0.969 41 Q CA -0.368 55.389 55.803 -0.077 0.000 0.885 41 Q CB 0.658 29.333 28.738 -0.106 0.000 1.241 41 Q HN 0.516 nan 8.270 nan 0.000 0.461 42 L N 2.321 123.534 121.223 -0.016 0.000 2.410 42 L HA 0.130 4.469 4.340 -0.001 0.000 0.273 42 L C 1.465 178.333 176.870 -0.004 0.000 1.152 42 L CA 0.256 55.095 54.840 -0.001 0.000 0.855 42 L CB 0.681 42.737 42.059 -0.004 0.000 1.129 42 L HN 1.018 nan 8.230 nan 0.000 0.463 43 G N 1.770 110.573 108.800 0.005 0.000 2.517 43 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.222 43 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.222 43 G C 0.804 175.695 174.900 -0.016 0.000 1.109 43 G CA 0.600 45.700 45.100 -0.001 0.000 0.746 43 G HN 0.723 nan 8.290 nan 0.000 0.576 44 D N -0.632 119.757 120.400 -0.017 0.000 2.324 44 D HA 0.091 4.730 4.640 -0.001 0.000 0.235 44 D C 1.968 178.253 176.300 -0.026 0.000 1.095 44 D CA -0.151 53.834 54.000 -0.025 0.000 0.871 44 D CB 0.201 40.989 40.800 -0.020 0.000 0.906 44 D HN 0.257 nan 8.370 nan 0.000 0.522 45 L N -0.560 120.648 121.223 -0.026 0.000 2.291 45 L HA 0.135 4.474 4.340 -0.001 0.000 0.214 45 L C 0.469 177.319 176.870 -0.034 0.000 1.120 45 L CA 1.069 55.890 54.840 -0.031 0.000 0.799 45 L CB 0.085 42.123 42.059 -0.035 0.000 0.925 45 L HN -0.047 nan 8.230 nan 0.000 0.446 46 M N 1.365 120.946 119.600 -0.032 0.000 1.949 46 M HA 0.343 4.822 4.480 -0.001 0.000 0.234 46 M C -2.423 173.851 176.300 -0.045 0.000 0.855 46 M CA -1.560 53.719 55.300 -0.036 0.000 0.800 46 M CB 1.290 33.876 32.600 -0.024 0.000 1.697 46 M HN -0.131 nan 8.290 nan 0.000 0.357 47 P HA 0.226 nan 4.420 nan 0.000 0.276 47 P C 0.850 178.086 177.300 -0.108 0.000 1.252 47 P CA -0.465 62.584 63.100 -0.084 0.000 0.802 47 P CB 1.041 32.691 31.700 -0.083 0.000 1.035 48 I N -0.472 120.002 120.570 -0.160 0.000 2.286 48 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 48 I C 0.498 176.544 176.117 -0.119 0.000 1.115 48 I CA 1.201 62.415 61.300 -0.143 0.000 1.392 48 I CB -0.455 37.467 38.000 -0.130 0.000 1.065 48 I HN 0.474 nan 8.210 nan 0.000 0.418 49 H N -1.902 117.126 119.070 -0.070 0.000 2.966 49 H HA 0.681 5.237 4.556 -0.001 0.000 0.330 49 H C -3.063 172.196 175.328 -0.115 0.000 1.292 49 H CA -2.676 53.263 56.048 -0.183 0.000 1.127 49 H CB -0.474 29.149 29.762 -0.232 0.000 1.863 49 H HN -0.240 nan 8.280 nan 0.000 0.543 50 P HA 0.191 nan 4.420 nan 0.000 0.265 50 P C -0.941 176.534 177.300 0.291 0.000 1.193 50 P CA -0.098 63.080 63.100 0.130 0.000 0.765 50 P CB 0.419 32.178 31.700 0.098 0.000 0.823 51 K N 1.483 121.980 120.400 0.161 0.000 2.701 51 K HA 0.286 4.606 4.320 -0.001 0.000 0.212 51 K C -0.330 176.334 176.600 0.106 0.000 1.035 51 K CA -0.309 56.071 56.287 0.155 0.000 1.048 51 K CB 0.869 33.425 32.500 0.094 0.000 1.234 51 K HN 0.333 nan 8.250 nan 0.000 0.540 52 S N 1.455 117.227 115.700 0.121 0.000 2.576 52 S HA 0.107 4.576 4.470 -0.001 0.000 0.276 52 S C 1.056 175.705 174.600 0.082 0.000 1.339 52 S CA -0.126 58.132 58.200 0.096 0.000 1.039 52 S CB 0.740 64.006 63.200 0.110 0.000 0.902 52 S HN 0.530 nan 8.310 nan 0.000 0.516 53 K N 2.209 122.650 120.400 0.069 0.000 2.148 53 K HA 0.013 4.332 4.320 -0.001 0.000 0.204 53 K C 1.042 177.684 176.600 0.070 0.000 1.050 53 K CA 0.976 57.299 56.287 0.060 0.000 0.942 53 K CB -0.348 32.182 32.500 0.050 0.000 0.724 53 K HN 0.701 nan 8.250 nan 0.000 0.446 54 A N 1.459 124.332 122.820 0.088 0.000 2.366 54 A HA 0.324 4.644 4.320 -0.001 0.000 0.249 54 A C -0.319 177.324 177.584 0.098 0.000 1.084 54 A CA -0.250 51.847 52.037 0.099 0.000 0.794 54 A CB 0.903 19.975 19.000 0.120 0.000 1.034 54 A HN 0.015 nan 8.150 nan 0.000 0.491 55 V N 2.407 122.382 119.914 0.102 0.000 2.876 55 V HA 0.497 4.617 4.120 -0.001 0.000 0.312 55 V C -2.480 173.686 176.094 0.119 0.000 1.085 55 V CA -2.027 60.331 62.300 0.096 0.000 0.945 55 V CB 2.420 34.288 31.823 0.075 0.000 1.017 55 V HN 0.804 nan 8.190 nan 0.000 0.428 56 P HA 0.232 nan 4.420 nan 0.000 0.265 56 P C -1.381 175.988 177.300 0.115 0.000 1.193 56 P CA 0.635 63.802 63.100 0.112 0.000 0.765 56 P CB 0.022 31.758 31.700 0.060 0.000 0.823 57 H N 0.443 119.510 119.070 -0.005 0.000 3.112 57 H HA 0.515 5.070 4.556 -0.001 0.000 0.347 57 H C -1.376 173.858 175.328 -0.157 0.000 1.188 57 H CA -0.933 54.996 56.048 -0.198 0.000 1.240 57 H CB 1.242 30.751 29.762 -0.421 0.000 1.920 57 H HN 0.207 nan 8.280 nan 0.000 0.535 58 V N 2.705 122.389 119.914 -0.384 0.000 2.769 58 V HA 0.596 4.716 4.120 -0.001 0.000 0.312 58 V C -1.241 174.815 176.094 -0.064 0.000 1.058 58 V CA -0.529 61.779 62.300 0.014 0.000 0.952 58 V CB 1.791 33.657 31.823 0.071 0.000 1.019 58 V HN 0.720 nan 8.190 nan 0.000 0.445 59 W N 2.822 124.265 121.300 0.238 0.000 2.600 59 W HA 0.516 5.176 4.660 -0.001 0.000 0.325 59 W C -0.220 176.416 176.519 0.195 0.000 1.034 59 W CA -0.896 56.575 57.345 0.210 0.000 1.226 59 W CB 2.275 31.854 29.460 0.198 0.000 1.379 59 W HN 0.586 nan 8.180 nan 0.000 0.466 60 K N 2.406 123.003 120.400 0.328 0.000 2.298 60 K HA -0.032 4.288 4.320 -0.001 0.000 0.280 60 K C 1.115 177.908 176.600 0.321 0.000 1.032 60 K CA -0.353 56.100 56.287 0.277 0.000 0.958 60 K CB 1.653 34.248 32.500 0.158 0.000 0.978 60 K HN 0.614 nan 8.250 nan 0.000 0.472 61 W N 3.367 124.758 121.300 0.151 0.000 2.355 61 W HA -0.271 4.388 4.660 -0.001 0.000 0.309 61 W C 1.671 178.245 176.519 0.092 0.000 1.206 61 W CA 2.043 59.464 57.345 0.126 0.000 1.284 61 W CB -0.168 29.362 29.460 0.117 0.000 1.145 61 W HN 0.744 nan 8.180 nan 0.000 0.502 62 S N 0.613 116.261 115.700 -0.087 0.000 2.380 62 S HA -0.294 4.175 4.470 -0.001 0.000 0.229 62 S C 1.558 176.027 174.600 -0.219 0.000 1.043 62 S CA 2.349 60.425 58.200 -0.206 0.000 1.038 62 S CB -1.327 61.852 63.200 -0.035 0.000 0.872 62 S HN 0.285 nan 8.310 nan 0.000 0.456 63 T N 3.196 117.694 114.554 -0.094 0.000 2.643 63 T HA 0.060 4.410 4.350 -0.001 0.000 0.264 63 T C 1.816 176.438 174.700 -0.131 0.000 1.045 63 T CA 1.605 63.669 62.100 -0.061 0.000 1.155 63 T CB -0.660 68.238 68.868 0.050 0.000 0.863 63 T HN 0.311 nan 8.240 nan 0.000 0.420 64 L N 0.341 121.486 121.223 -0.129 0.000 1.990 64 L HA -0.115 4.224 4.340 -0.001 0.000 0.213 64 L C 2.504 179.125 176.870 -0.414 0.000 1.072 64 L CA 1.021 55.757 54.840 -0.174 0.000 0.755 64 L CB -0.656 41.398 42.059 -0.009 0.000 0.889 64 L HN 0.194 nan 8.230 nan 0.000 0.432 65 L N -0.102 120.632 121.223 -0.815 0.000 2.046 65 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 65 L C 2.746 179.349 176.870 -0.446 0.000 1.077 65 L CA 1.659 56.013 54.840 -0.810 0.000 0.747 65 L CB -0.632 40.758 42.059 -1.115 0.000 0.896 65 L HN 0.141 nan 8.230 nan 0.000 0.432 66 R N -0.677 119.613 120.500 -0.349 0.000 2.070 66 R HA -0.161 4.178 4.340 -0.001 0.000 0.233 66 R C 2.301 178.468 176.300 -0.223 0.000 1.137 66 R CA 1.992 57.951 56.100 -0.234 0.000 0.945 66 R CB -0.415 29.785 30.300 -0.168 0.000 0.845 66 R HN 0.438 nan 8.270 nan 0.000 0.430 67 L N 0.206 121.308 121.223 -0.202 0.000 2.083 67 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 67 L C 2.722 179.450 176.870 -0.237 0.000 1.083 67 L CA 1.224 55.962 54.840 -0.170 0.000 0.752 67 L CB -0.542 41.450 42.059 -0.111 0.000 0.899 67 L HN 0.343 nan 8.230 nan 0.000 0.433 68 A N 0.312 122.940 122.820 -0.321 0.000 1.873 68 A HA -0.189 4.131 4.320 -0.001 0.000 0.215 68 A C 2.382 179.455 177.584 -0.852 0.000 1.186 68 A CA 1.354 53.116 52.037 -0.459 0.000 0.616 68 A CB -0.431 18.347 19.000 -0.371 0.000 0.823 68 A HN 0.297 nan 8.150 nan 0.000 0.442 69 R N -0.676 119.338 120.500 -0.810 0.000 2.083 69 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 69 R C 2.288 178.358 176.300 -0.382 0.000 1.137 69 R CA 1.629 57.301 56.100 -0.713 0.000 0.951 69 R CB -0.287 29.810 30.300 -0.338 0.000 0.851 69 R HN 0.343 nan 8.270 nan 0.000 0.434 70 K N 0.849 121.089 120.400 -0.266 0.000 2.063 70 K HA -0.079 4.240 4.320 -0.001 0.000 0.208 70 K C 1.954 178.469 176.600 -0.141 0.000 1.048 70 K CA 1.845 58.037 56.287 -0.159 0.000 0.928 70 K CB -0.340 32.086 32.500 -0.124 0.000 0.713 70 K HN 0.005 nan 8.250 nan 0.000 0.442 71 S N -0.346 115.246 115.700 -0.180 0.000 2.442 71 S HA -0.053 4.417 4.470 -0.001 0.000 0.236 71 S C 1.851 176.404 174.600 -0.079 0.000 1.007 71 S CA 0.977 59.108 58.200 -0.115 0.000 0.965 71 S CB -0.566 62.569 63.200 -0.108 0.000 0.773 71 S HN 0.599 nan 8.310 nan 0.000 0.504 72 G N 2.030 110.740 108.800 -0.150 0.000 2.511 72 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 72 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 72 G C 0.467 175.401 174.900 0.057 0.000 1.218 72 G CA 0.482 45.607 45.100 0.041 0.000 0.788 72 G HN 0.544 nan 8.290 nan 0.000 0.560 73 E N -0.709 119.499 120.200 0.013 0.000 2.416 73 E HA 0.472 4.822 4.350 -0.001 0.000 0.254 73 E C 0.893 177.492 176.600 -0.000 0.000 1.241 73 E CA -0.174 56.233 56.400 0.011 0.000 0.969 73 E CB 0.681 30.379 29.700 -0.003 0.000 0.999 73 E HN 0.140 nan 8.360 nan 0.000 0.481 74 L N -1.665 119.559 121.223 0.003 0.000 5.134 74 L HA -0.217 4.122 4.340 -0.001 0.000 0.407 74 L C -0.178 176.696 176.870 0.007 0.000 0.869 74 L CA 0.803 55.642 54.840 -0.001 0.000 1.827 74 L CB -0.756 41.293 42.059 -0.017 0.000 1.501 74 L HN 0.429 nan 8.230 nan 0.000 0.610 75 V N 0.730 120.655 119.914 0.018 0.000 2.757 75 V HA 0.520 4.639 4.120 -0.001 0.000 0.262 75 V C -2.573 173.549 176.094 0.046 0.000 0.971 75 V CA -0.798 61.520 62.300 0.029 0.000 0.906 75 V CB 1.867 33.706 31.823 0.027 0.000 1.056 75 V HN 0.037 nan 8.190 nan 0.000 0.489 76 P HA 0.436 nan 4.420 nan 0.000 0.290 76 P C 0.150 177.482 177.300 0.052 0.000 1.283 76 P CA -0.261 62.869 63.100 0.050 0.000 0.869 76 P CB 2.306 34.029 31.700 0.039 0.000 1.100 81 G N 0.833 109.666 108.800 0.054 0.000 2.751 81 G HA2 0.326 4.285 3.960 -0.001 0.000 0.187 81 G HA3 0.326 4.285 3.960 -0.001 0.000 0.187 81 G C 1.201 176.152 174.900 0.084 0.000 1.733 81 G CA 2.809 47.950 45.100 0.068 0.000 0.898 81 G HN 1.400 nan 8.290 nan 0.000 0.408 82 E N -0.150 120.111 120.200 0.102 0.000 5.333 82 E HA -0.399 3.951 4.350 -0.001 0.000 0.166 82 E C 1.042 177.737 176.600 0.157 0.000 1.305 82 E CA 1.924 58.401 56.400 0.130 0.000 2.018 82 E CB -1.498 28.271 29.700 0.115 0.000 1.888 82 E HN 0.624 nan 8.360 nan 0.000 0.334 83 R N 1.794 122.374 120.500 0.132 0.000 4.390 83 R HA 0.365 4.704 4.340 -0.001 0.000 0.229 83 R C 0.694 177.059 176.300 0.108 0.000 1.674 83 R CA -0.008 56.171 56.100 0.131 0.000 1.526 83 R CB -0.112 30.248 30.300 0.100 0.000 1.418 83 R HN 0.117 nan 8.270 nan 0.000 0.790 84 R N 1.974 122.535 120.500 0.102 0.000 3.657 84 R HA 0.291 4.631 4.340 -0.001 0.000 0.220 84 R C -1.083 175.252 176.300 0.059 0.000 1.548 84 R CA -0.028 56.121 56.100 0.082 0.000 1.465 84 R CB 0.331 30.687 30.300 0.094 0.000 1.330 84 R HN 0.449 nan 8.270 nan 0.000 0.707 85 A N 4.204 127.085 122.820 0.103 0.000 2.359 85 A HA 0.419 4.738 4.320 -0.001 0.000 0.303 85 A C -0.727 176.965 177.584 0.179 0.000 1.066 85 A CA -0.727 51.394 52.037 0.140 0.000 0.730 85 A CB 1.132 20.285 19.000 0.255 0.000 1.211 85 A HN 0.579 nan 8.150 nan 0.000 0.439 86 L N 3.340 124.596 121.223 0.054 0.000 2.302 86 L HA 0.401 4.741 4.340 -0.001 0.000 0.285 86 L C 1.056 177.805 176.870 -0.201 0.000 1.090 86 L CA -0.452 54.370 54.840 -0.030 0.000 0.866 86 L CB 0.785 42.805 42.059 -0.066 0.000 1.244 86 L HN 0.867 nan 8.230 nan 0.000 0.435 87 G N 3.605 112.252 108.800 -0.255 0.000 2.378 87 G HA2 0.358 4.317 3.960 -0.001 0.000 0.255 87 G HA3 0.358 4.317 3.960 -0.001 0.000 0.255 87 G C -0.281 174.248 174.900 -0.619 0.000 1.270 87 G CA -0.586 43.996 45.100 -0.864 0.000 0.876 87 G HN 0.301 nan 8.290 nan 0.000 0.521 88 L N 2.207 122.956 121.223 -0.791 0.000 2.385 88 L HA 0.409 4.748 4.340 -0.001 0.000 0.281 88 L C 0.934 177.536 176.870 -0.447 0.000 1.106 88 L CA 0.053 54.403 54.840 -0.816 0.000 0.856 88 L CB 0.762 41.963 42.059 -1.430 0.000 1.186 88 L HN 0.598 nan 8.230 nan 0.000 0.453 89 A N 4.094 126.858 122.820 -0.094 0.000 2.260 89 A HA 0.342 4.662 4.320 -0.001 0.000 0.314 89 A C 0.236 177.928 177.584 0.181 0.000 1.257 89 A CA -0.647 51.409 52.037 0.031 0.000 0.871 89 A CB 0.154 19.165 19.000 0.017 0.000 1.166 89 A HN 0.668 nan 8.150 nan 0.000 0.522 90 N N 3.428 122.219 118.700 0.151 0.000 2.431 90 N HA 0.088 4.827 4.740 -0.001 0.000 0.265 90 N C -1.665 173.864 175.510 0.032 0.000 1.184 90 N CA -1.341 51.791 53.050 0.137 0.000 0.943 90 N CB 1.146 39.725 38.487 0.153 0.000 1.080 90 N HN 0.248 nan 8.380 nan 0.000 0.477 91 P HA -0.133 nan 4.420 nan 0.000 0.218 91 P C 0.919 178.217 177.300 -0.003 0.000 1.150 91 P CA 1.210 64.284 63.100 -0.043 0.000 0.841 91 P CB 0.085 31.751 31.700 -0.058 0.000 0.784 92 G N -1.707 107.106 108.800 0.021 0.000 2.985 92 G HA2 0.019 3.979 3.960 -0.001 0.000 0.209 92 G HA3 0.019 3.979 3.960 -0.001 0.000 0.209 92 G C 0.797 175.713 174.900 0.026 0.000 1.165 92 G CA -0.071 45.047 45.100 0.030 0.000 0.776 92 G HN 0.256 nan 8.290 nan 0.000 0.541 93 L N 0.942 122.174 121.223 0.015 0.000 2.984 93 L HA 0.296 4.635 4.340 -0.001 0.000 0.246 93 L C 1.530 178.358 176.870 -0.070 0.000 1.268 93 L CA -0.171 54.664 54.840 -0.009 0.000 1.054 93 L CB 0.172 42.245 42.059 0.024 0.000 1.393 93 L HN 0.207 nan 8.230 nan 0.000 0.532 94 G N 0.436 109.209 108.800 -0.044 0.000 2.390 94 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.299 94 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.299 94 G C 1.008 175.863 174.900 -0.074 0.000 1.002 94 G CA 0.544 45.613 45.100 -0.052 0.000 0.979 94 G HN 0.786 nan 8.290 nan 0.000 0.513 95 G N -1.191 107.566 108.800 -0.071 0.000 2.147 95 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.244 95 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.244 95 G C 0.971 175.803 174.900 -0.113 0.000 1.005 95 G CA 0.843 45.903 45.100 -0.067 0.000 0.713 95 G HN 0.710 nan 8.290 nan 0.000 0.515 96 N N 0.495 119.069 118.700 -0.211 0.000 2.354 96 N HA 0.201 4.940 4.740 -0.001 0.000 0.179 96 N C 1.817 177.155 175.510 -0.286 0.000 1.021 96 N CA 1.682 54.485 53.050 -0.411 0.000 0.887 96 N CB -0.165 37.785 38.487 -0.895 0.000 0.974 96 N HN 1.672 nan 8.380 nan 0.000 0.437 97 A N -0.406 122.362 122.820 -0.087 0.000 3.095 97 A HA -0.192 4.127 4.320 -0.001 0.000 0.248 97 A C -0.960 176.821 177.584 0.329 0.000 1.369 97 A CA 0.323 52.418 52.037 0.096 0.000 0.843 97 A CB -2.488 16.656 19.000 0.240 0.000 1.064 97 A HN 0.275 nan 8.150 nan 0.000 0.636 98 Y N -1.328 118.998 120.300 0.043 0.000 2.341 98 Y HA 0.574 5.124 4.550 -0.001 0.000 0.337 98 Y C 1.248 177.139 175.900 -0.016 0.000 1.014 98 Y CA -1.133 56.997 58.100 0.050 0.000 1.111 98 Y CB 1.002 39.517 38.460 0.093 0.000 1.194 98 Y HN 0.323 nan 8.280 nan 0.000 0.462 99 I N 1.414 122.034 120.570 0.083 0.000 2.617 99 I HA -0.067 4.102 4.170 -0.001 0.000 0.256 99 I C 0.484 176.677 176.117 0.127 0.000 1.167 99 I CA 0.918 62.243 61.300 0.041 0.000 1.469 99 I CB 0.208 38.140 38.000 -0.113 0.000 1.098 99 I HN 0.546 nan 8.210 nan 0.000 0.436 100 S N -1.728 114.057 115.700 0.141 0.000 2.615 100 S HA 0.446 4.915 4.470 -0.001 0.000 0.269 100 S C -2.395 172.300 174.600 0.158 0.000 1.161 100 S CA -0.959 57.322 58.200 0.135 0.000 0.817 100 S CB 1.286 64.531 63.200 0.076 0.000 1.131 100 S HN -0.212 nan 8.310 nan 0.000 0.467 101 P HA 0.016 nan 4.420 nan 0.000 0.225 101 P C 1.197 178.544 177.300 0.079 0.000 1.148 101 P CA 1.747 64.945 63.100 0.164 0.000 0.779 101 P CB -0.174 31.608 31.700 0.136 0.000 0.780 102 T N -6.755 107.850 114.554 0.084 0.000 2.969 102 T HA 0.309 4.658 4.350 -0.001 0.000 0.250 102 T C 0.641 175.385 174.700 0.072 0.000 1.021 102 T CA 0.077 62.248 62.100 0.119 0.000 1.003 102 T CB -0.063 68.897 68.868 0.153 0.000 1.040 102 T HN -0.099 nan 8.240 nan 0.000 0.492 103 M N 0.519 120.155 119.600 0.061 0.000 2.535 103 M HA 0.522 5.001 4.480 -0.001 0.000 0.314 103 M C -1.930 174.463 176.300 0.156 0.000 1.153 103 M CA -0.866 54.509 55.300 0.124 0.000 0.924 103 M CB 2.922 35.636 32.600 0.191 0.000 1.710 103 M HN 0.279 nan 8.290 nan 0.000 0.451 104 W N 2.093 123.387 121.300 -0.009 0.000 2.429 104 W HA 0.715 5.375 4.660 -0.001 0.000 0.314 104 W C -1.208 175.314 176.519 0.005 0.000 1.062 104 W CA -0.218 57.126 57.345 -0.003 0.000 1.211 104 W CB 1.258 30.698 29.460 -0.033 0.000 1.305 104 W HN 0.636 nan 8.180 nan 0.000 0.476 105 A N 4.354 127.057 122.820 -0.195 0.000 2.343 105 A HA 0.848 5.168 4.320 -0.001 0.000 0.308 105 A C -0.539 176.654 177.584 -0.652 0.000 1.092 105 A CA -0.480 51.453 52.037 -0.172 0.000 0.751 105 A CB 0.887 19.946 19.000 0.099 0.000 1.203 105 A HN 0.838 nan 8.150 nan 0.000 0.452 106 G N 1.053 109.592 108.800 -0.436 0.000 2.574 106 G HA2 0.581 4.541 3.960 -0.001 0.000 0.299 106 G HA3 0.581 4.541 3.960 -0.001 0.000 0.299 106 G C -0.955 173.890 174.900 -0.092 0.000 1.298 106 G CA -0.574 44.245 45.100 -0.467 0.000 0.952 106 G HN 0.489 nan 8.290 nan 0.000 0.477 107 I N 0.909 121.431 120.570 -0.079 0.000 2.315 107 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 107 I C 0.084 176.164 176.117 -0.061 0.000 1.006 107 I CA -0.672 60.629 61.300 0.003 0.000 1.265 107 I CB 1.214 39.271 38.000 0.095 0.000 1.387 107 I HN 0.538 nan 8.210 nan 0.000 0.475 108 Q N 6.090 125.735 119.800 -0.258 0.000 2.271 108 Q HA 0.275 4.614 4.340 -0.001 0.000 0.258 108 Q C -1.763 173.986 176.000 -0.419 0.000 0.936 108 Q CA -0.352 55.162 55.803 -0.481 0.000 0.909 108 Q CB 1.373 29.416 28.738 -1.158 0.000 1.253 108 Q HN 0.487 nan 8.270 nan 0.000 0.440 109 Y N 4.833 124.931 120.300 -0.336 0.000 2.388 109 Y HA 0.454 5.003 4.550 -0.001 0.000 0.328 109 Y C -1.845 173.956 175.900 -0.167 0.000 0.963 109 Y CA -1.205 56.772 58.100 -0.205 0.000 1.240 109 Y CB 0.955 39.355 38.460 -0.101 0.000 1.118 109 Y HN 0.691 nan 8.280 nan 0.000 0.484 110 L N 6.522 127.493 121.223 -0.421 0.000 2.257 110 L HA 0.684 5.024 4.340 -0.001 0.000 0.290 110 L C 0.445 177.162 176.870 -0.256 0.000 1.044 110 L CA -0.030 54.687 54.840 -0.205 0.000 0.810 110 L CB 0.767 42.794 42.059 -0.053 0.000 1.193 110 L HN 0.764 nan 8.230 nan 0.000 0.425 111 G N 4.885 113.630 108.800 -0.093 0.000 2.599 111 G HA2 0.387 4.346 3.960 -0.001 0.000 0.264 111 G HA3 0.387 4.346 3.960 -0.001 0.000 0.264 111 G C -2.629 172.266 174.900 -0.009 0.000 1.200 111 G CA -1.253 43.816 45.100 -0.052 0.000 0.896 111 G HN 0.549 nan 8.290 nan 0.000 0.536 112 P HA 0.006 nan 4.420 nan 0.000 0.261 112 P C 0.305 177.634 177.300 0.049 0.000 1.173 112 P CA 0.289 63.407 63.100 0.029 0.000 0.760 112 P CB 0.302 32.021 31.700 0.032 0.000 0.783 113 R N -0.277 120.259 120.500 0.060 0.000 3.932 113 R HA -0.242 4.097 4.340 -0.001 0.000 0.318 113 R C -0.129 176.220 176.300 0.081 0.000 1.219 113 R CA 0.914 57.053 56.100 0.065 0.000 0.889 113 R CB -2.098 28.223 30.300 0.036 0.000 1.309 113 R HN 0.634 nan 8.270 nan 0.000 0.537 114 E N 1.157 121.420 120.200 0.105 0.000 2.366 114 E HA 0.207 4.557 4.350 -0.001 0.000 0.266 114 E C 0.756 177.465 176.600 0.181 0.000 1.051 114 E CA 0.464 56.941 56.400 0.128 0.000 0.884 114 E CB 1.000 30.779 29.700 0.131 0.000 1.006 114 E HN 0.276 nan 8.360 nan 0.000 0.417 115 T N -1.410 113.232 114.554 0.145 0.000 2.901 115 T HA 0.767 5.116 4.350 -0.001 0.000 0.293 115 T C -1.052 173.639 174.700 -0.015 0.000 1.084 115 T CA -0.882 61.286 62.100 0.113 0.000 1.008 115 T CB 1.811 70.768 68.868 0.148 0.000 1.170 115 T HN 0.427 nan 8.240 nan 0.000 0.509 116 A N 2.410 125.067 122.820 -0.270 0.000 2.393 116 A HA 0.850 5.169 4.320 -0.001 0.000 0.306 116 A C -2.827 174.645 177.584 -0.186 0.000 1.050 116 A CA -1.812 50.064 52.037 -0.269 0.000 0.724 116 A CB 1.053 19.754 19.000 -0.499 0.000 1.248 116 A HN 0.773 nan 8.150 nan 0.000 0.424 117 P HA 0.202 nan 4.420 nan 0.000 0.273 117 P C -0.583 176.667 177.300 -0.085 0.000 1.250 117 P CA -0.152 62.932 63.100 -0.027 0.000 0.793 117 P CB 0.584 32.319 31.700 0.059 0.000 1.011 118 E N 0.557 120.695 120.200 -0.103 0.000 2.259 118 E HA 0.120 4.469 4.350 -0.001 0.000 0.281 118 E C 0.436 176.975 176.600 -0.103 0.000 1.037 118 E CA -0.133 56.160 56.400 -0.178 0.000 0.854 118 E CB 0.268 29.859 29.700 -0.181 0.000 1.051 118 E HN 0.579 nan 8.360 nan 0.000 0.409 119 H N 1.890 120.840 119.070 -0.201 0.000 3.024 119 H HA 0.678 5.233 4.556 -0.001 0.000 0.305 119 H C -0.514 174.385 175.328 -0.715 0.000 1.506 119 H CA -1.241 54.588 56.048 -0.364 0.000 1.324 119 H CB 1.929 31.384 29.762 -0.511 0.000 1.925 119 H HN 0.355 nan 8.280 nan 0.000 0.661 120 R N 0.668 120.718 120.500 -0.751 0.000 2.561 120 R HA 0.252 4.591 4.340 -0.001 0.000 0.266 120 R C -2.109 173.595 176.300 -0.993 0.000 1.091 120 R CA -0.472 54.962 56.100 -1.110 0.000 0.927 120 R CB 2.010 31.241 30.300 -1.780 0.000 1.240 120 R HN 1.062 nan 8.270 nan 0.000 0.449 121 H N -0.373 118.405 119.070 -0.486 0.000 3.046 121 H HA 0.249 4.805 4.556 -0.001 0.000 0.361 121 H C 0.230 175.671 175.328 0.188 0.000 1.235 121 H CA -0.397 55.563 56.048 -0.146 0.000 1.146 121 H CB 1.542 31.255 29.762 -0.083 0.000 1.859 121 H HN 0.501 nan 8.280 nan 0.000 0.548 122 S N 0.218 116.245 115.700 0.546 0.000 2.481 122 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 122 S C 0.433 175.226 174.600 0.321 0.000 0.996 122 S CA 0.269 58.752 58.200 0.471 0.000 0.942 122 S CB -0.379 63.093 63.200 0.454 0.000 0.768 122 S HN 0.622 nan 8.310 nan 0.000 0.520 123 Q N 2.884 122.893 119.800 0.348 0.000 2.311 123 Q HA 0.332 4.671 4.340 -0.001 0.000 0.272 123 Q C -0.241 175.915 176.000 0.259 0.000 1.012 123 Q CA 0.122 56.083 55.803 0.264 0.000 0.891 123 Q CB 0.314 29.157 28.738 0.176 0.000 1.201 123 Q HN 0.414 nan 8.270 nan 0.000 0.391 124 N N 1.038 119.829 118.700 0.151 0.000 2.530 124 N HA 0.553 5.293 4.740 -0.001 0.000 0.277 124 N C -1.043 174.511 175.510 0.073 0.000 1.168 124 N CA -0.082 53.029 53.050 0.101 0.000 0.979 124 N CB 1.330 39.860 38.487 0.071 0.000 1.141 124 N HN 0.590 nan 8.380 nan 0.000 0.459 125 A N 1.370 124.210 122.820 0.032 0.000 2.515 125 A HA 0.721 5.040 4.320 -0.001 0.000 0.298 125 A C -1.150 176.424 177.584 -0.017 0.000 1.059 125 A CA -0.783 51.225 52.037 -0.049 0.000 0.698 125 A CB 0.993 19.967 19.000 -0.044 0.000 1.289 125 A HN 0.638 nan 8.150 nan 0.000 0.404 126 F N -0.444 119.459 119.950 -0.078 0.000 2.640 126 F HA 0.914 5.441 4.527 -0.001 0.000 0.324 126 F C -0.304 175.435 175.800 -0.102 0.000 1.077 126 F CA -1.180 56.752 58.000 -0.113 0.000 0.965 126 F CB 1.731 40.661 39.000 -0.116 0.000 1.351 126 F HN 0.462 nan 8.300 nan 0.000 0.487 127 R N 1.674 122.293 120.500 0.197 0.000 2.507 127 R HA 0.340 4.679 4.340 -0.001 0.000 0.298 127 R C -2.103 174.239 176.300 0.069 0.000 1.087 127 R CA -0.532 55.563 56.100 -0.009 0.000 0.917 127 R CB 1.878 31.783 30.300 -0.659 0.000 1.173 127 R HN 0.693 nan 8.270 nan 0.000 0.472 128 F N 4.161 124.145 119.950 0.057 0.000 2.371 128 F HA 0.271 4.797 4.527 -0.001 0.000 0.363 128 F C -0.064 175.699 175.800 -0.062 0.000 1.122 128 F CA -0.718 57.143 58.000 -0.233 0.000 1.129 128 F CB 0.917 39.464 39.000 -0.755 0.000 1.173 128 F HN 0.126 nan 8.300 nan 0.000 0.489 129 V N 8.012 127.503 119.914 -0.705 0.000 2.508 129 V HA 0.054 4.173 4.120 -0.001 0.000 0.281 129 V C 0.666 176.480 176.094 -0.468 0.000 1.041 129 V CA -0.009 62.059 62.300 -0.387 0.000 1.016 129 V CB 0.897 32.528 31.823 -0.321 0.000 0.984 129 V HN 0.824 nan 8.190 nan 0.000 0.478 130 V N 2.974 122.799 119.914 -0.148 0.000 2.627 130 V HA 0.233 4.352 4.120 -0.001 0.000 0.239 130 V C 0.539 176.558 176.094 -0.124 0.000 1.077 130 V CA 0.924 63.151 62.300 -0.123 0.000 1.103 130 V CB 0.198 31.933 31.823 -0.146 0.000 0.802 130 V HN 0.860 nan 8.190 nan 0.000 0.482 131 E N -0.522 119.664 120.200 -0.024 0.000 2.292 131 E HA 0.617 4.967 4.350 -0.001 0.000 0.272 131 E C -0.207 176.394 176.600 0.002 0.000 0.881 131 E CA 0.457 56.855 56.400 -0.004 0.000 0.754 131 E CB 2.007 31.765 29.700 0.096 0.000 1.201 131 E HN 0.412 nan 8.360 nan 0.000 0.425 132 G N 1.912 110.695 108.800 -0.027 0.000 2.355 132 G HA2 0.234 4.194 3.960 -0.001 0.000 0.619 132 G HA3 0.234 4.194 3.960 -0.001 0.000 0.619 132 G C -1.187 173.677 174.900 -0.060 0.000 1.337 132 G CA -0.218 44.866 45.100 -0.027 0.000 0.993 132 G HN 0.658 nan 8.290 nan 0.000 0.599 133 E N -2.199 117.968 120.200 -0.055 0.000 2.435 133 E HA 0.577 4.926 4.350 -0.001 0.000 0.277 133 E C 0.607 177.168 176.600 -0.064 0.000 1.106 133 E CA -0.412 55.929 56.400 -0.098 0.000 0.868 133 E CB 0.907 30.551 29.700 -0.094 0.000 1.454 133 E HN 2.453 nan 8.360 nan 0.000 0.452 134 G N -0.453 108.271 108.800 -0.127 0.000 2.273 134 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.280 134 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.280 134 G C -0.300 174.717 174.900 0.194 0.000 1.047 134 G CA 0.384 45.511 45.100 0.046 0.000 0.869 134 G HN 0.537 nan 8.290 nan 0.000 0.502 135 V N 0.386 120.273 119.914 -0.045 0.000 2.604 135 V HA 0.678 4.798 4.120 -0.001 0.000 0.305 135 V C 0.094 176.176 176.094 -0.020 0.000 1.043 135 V CA -1.077 61.311 62.300 0.146 0.000 0.888 135 V CB 1.781 33.651 31.823 0.079 0.000 0.995 135 V HN 0.322 nan 8.190 nan 0.000 0.429 136 W N 1.846 123.149 121.300 0.005 0.000 2.529 136 W HA 0.459 5.118 4.660 -0.001 0.000 0.321 136 W C -0.266 176.246 176.519 -0.012 0.000 1.047 136 W CA -0.562 56.768 57.345 -0.024 0.000 1.216 136 W CB 2.385 31.841 29.460 -0.006 0.000 1.357 136 W HN 0.382 nan 8.180 nan 0.000 0.489 137 T N 2.708 117.308 114.554 0.078 0.000 2.749 137 T HA 0.261 4.611 4.350 -0.001 0.000 0.287 137 T C -0.083 174.667 174.700 0.083 0.000 0.970 137 T CA -0.424 61.708 62.100 0.054 0.000 0.980 137 T CB 1.235 70.028 68.868 -0.124 0.000 0.924 137 T HN 0.041 nan 8.240 nan 0.000 0.456 138 V N 4.933 124.893 119.914 0.078 0.000 2.385 138 V HA 0.303 4.423 4.120 -0.001 0.000 0.269 138 V C 0.121 176.237 176.094 0.037 0.000 1.043 138 V CA -0.672 61.652 62.300 0.039 0.000 0.906 138 V CB 0.945 32.743 31.823 -0.041 0.000 0.995 138 V HN 0.668 nan 8.190 nan 0.000 0.467 139 V N 4.370 124.308 119.914 0.040 0.000 2.370 139 V HA 0.352 4.471 4.120 -0.001 0.000 0.283 139 V C 0.654 176.776 176.094 0.046 0.000 1.023 139 V CA -0.869 61.458 62.300 0.045 0.000 0.857 139 V CB 0.688 32.523 31.823 0.021 0.000 0.985 139 V HN 1.039 nan 8.190 nan 0.000 0.443 140 N N 4.124 122.865 118.700 0.068 0.000 2.689 140 N HA -0.258 4.481 4.740 -0.001 0.000 0.263 140 N C 1.246 176.777 175.510 0.035 0.000 0.987 140 N CA 0.579 53.676 53.050 0.079 0.000 0.782 140 N CB -0.669 37.866 38.487 0.080 0.000 0.903 140 N HN 1.369 nan 8.380 nan 0.000 0.547 141 G N -0.309 108.490 108.800 -0.001 0.000 2.245 141 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.264 141 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.264 141 G C -0.153 174.745 174.900 -0.003 0.000 0.985 141 G CA 0.455 45.540 45.100 -0.026 0.000 0.625 141 G HN 0.613 nan 8.290 nan 0.000 0.536 142 D N 1.914 122.329 120.400 0.025 0.000 2.359 142 D HA 0.533 5.173 4.640 -0.001 0.000 0.230 142 D C -2.399 173.944 176.300 0.072 0.000 1.118 142 D CA -2.062 51.968 54.000 0.050 0.000 0.844 142 D CB 1.201 42.038 40.800 0.061 0.000 1.059 142 D HN 0.128 nan 8.370 nan 0.000 0.493 143 P HA 0.089 nan 4.420 nan 0.000 0.276 143 P C -0.853 176.638 177.300 0.320 0.000 1.264 143 P CA -0.342 62.886 63.100 0.212 0.000 0.769 143 P CB 0.899 32.690 31.700 0.152 0.000 0.840 144 V N 4.929 124.985 119.914 0.236 0.000 2.350 144 V HA 0.357 4.476 4.120 -0.001 0.000 0.285 144 V C 0.762 176.672 176.094 -0.307 0.000 1.014 144 V CA -0.871 61.439 62.300 0.016 0.000 0.831 144 V CB 1.161 32.961 31.823 -0.038 0.000 1.000 144 V HN 0.465 nan 8.190 nan 0.000 0.433 145 R N 4.120 124.235 120.500 -0.642 0.000 2.679 145 R HA 0.421 4.760 4.340 -0.001 0.000 0.268 145 R C -0.548 175.319 176.300 -0.721 0.000 1.044 145 R CA 0.074 55.424 56.100 -1.250 0.000 1.105 145 R CB 0.468 30.175 30.300 -0.989 0.000 0.989 145 R HN 0.682 nan 8.270 nan 0.000 0.447 146 M N 1.599 120.776 119.600 -0.705 0.000 2.383 146 M HA 0.310 4.790 4.480 -0.001 0.000 0.325 146 M C -0.803 175.285 176.300 -0.354 0.000 1.092 146 M CA -0.385 54.649 55.300 -0.442 0.000 0.961 146 M CB 2.485 34.851 32.600 -0.391 0.000 1.672 146 M HN 0.483 nan 8.290 nan 0.000 0.438 147 S N 0.777 116.312 115.700 -0.275 0.000 2.588 147 S HA 0.504 4.974 4.470 -0.001 0.000 0.275 147 S C -0.925 173.549 174.600 -0.210 0.000 1.130 147 S CA -0.926 57.149 58.200 -0.208 0.000 0.855 147 S CB 2.424 65.527 63.200 -0.161 0.000 1.116 147 S HN 0.751 nan 8.310 nan 0.000 0.472 148 R N 0.573 120.965 120.500 -0.181 0.000 2.494 148 R HA 0.284 4.623 4.340 -0.001 0.000 0.291 148 R C 1.153 177.311 176.300 -0.237 0.000 0.953 148 R CA 1.767 57.745 56.100 -0.204 0.000 1.098 148 R CB -0.571 29.622 30.300 -0.179 0.000 0.911 148 R HN 1.039 nan 8.270 nan 0.000 0.407 149 G N 2.862 111.441 108.800 -0.369 0.000 2.213 149 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.236 149 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.236 149 G C -0.456 174.280 174.900 -0.274 0.000 0.991 149 G CA 0.197 45.011 45.100 -0.476 0.000 0.629 149 G HN 0.686 nan 8.290 nan 0.000 0.517 150 D N 0.286 120.501 120.400 -0.309 0.000 2.345 150 D HA 0.516 5.155 4.640 -0.001 0.000 0.247 150 D C 0.244 176.408 176.300 -0.227 0.000 1.108 150 D CA -0.117 53.801 54.000 -0.136 0.000 0.894 150 D CB 1.769 42.476 40.800 -0.156 0.000 1.203 150 D HN 0.332 nan 8.370 nan 0.000 0.430 151 L N 3.003 124.237 121.223 0.019 0.000 2.287 151 L HA 0.353 4.692 4.340 -0.001 0.000 0.287 151 L C -1.421 175.452 176.870 0.005 0.000 1.022 151 L CA -0.394 54.428 54.840 -0.030 0.000 0.814 151 L CB 0.803 42.725 42.059 -0.228 0.000 1.217 151 L HN 0.179 nan 8.230 nan 0.000 0.420 152 L N 6.230 127.418 121.223 -0.058 0.000 2.317 152 L HA 0.494 4.834 4.340 -0.001 0.000 0.281 152 L C -0.602 176.269 176.870 0.001 0.000 1.024 152 L CA -0.600 54.206 54.840 -0.058 0.000 0.810 152 L CB 1.846 43.782 42.059 -0.205 0.000 1.240 152 L HN 0.628 nan 8.230 nan 0.000 0.427 153 L N 2.469 123.708 121.223 0.026 0.000 2.317 153 L HA 0.463 4.802 4.340 -0.001 0.000 0.281 153 L C 0.171 177.015 176.870 -0.044 0.000 1.024 153 L CA -0.434 54.426 54.840 0.033 0.000 0.810 153 L CB 1.955 44.063 42.059 0.082 0.000 1.240 153 L HN 0.632 nan 8.230 nan 0.000 0.427 154 T N 0.008 114.510 114.554 -0.087 0.000 3.241 154 T HA 0.418 4.767 4.350 -0.001 0.000 0.387 154 T C -2.555 172.080 174.700 -0.109 0.000 1.451 154 T CA -2.010 59.990 62.100 -0.166 0.000 1.363 154 T CB 0.733 69.321 68.868 -0.468 0.000 1.074 154 T HN 0.144 nan 8.240 nan 0.000 0.598 155 P HA 0.238 nan 4.420 nan 0.000 0.267 155 P C 1.027 178.329 177.300 0.002 0.000 1.201 155 P CA 0.196 63.293 63.100 -0.005 0.000 0.775 155 P CB 0.281 31.981 31.700 -0.000 0.000 0.854 156 G N 2.577 111.408 108.800 0.052 0.000 2.187 156 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.239 156 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.239 156 G C 0.272 175.265 174.900 0.155 0.000 1.200 156 G CA -0.120 45.047 45.100 0.112 0.000 0.888 156 G HN 0.791 nan 8.290 nan 0.000 0.482 157 W N 0.773 121.970 121.300 -0.172 0.000 2.829 157 W HA -0.263 4.396 4.660 -0.002 0.000 0.293 157 W C -0.198 176.129 176.519 -0.319 0.000 1.133 157 W CA -0.006 57.185 57.345 -0.257 0.000 0.572 157 W CB -1.555 27.793 29.460 -0.186 0.000 2.175 157 W HN 0.618 nan 8.180 nan 0.000 1.311 158 C N 1.495 120.627 119.300 -0.280 0.000 2.350 158 C HA 0.508 4.968 4.460 -0.001 0.000 0.348 158 C C 0.776 175.546 174.990 -0.367 0.000 1.260 158 C CA -0.458 58.398 59.018 -0.270 0.000 1.966 158 C CB -0.020 27.678 27.740 -0.069 0.000 2.380 158 C HN 0.077 nan 8.230 nan 0.000 0.535 159 F N 4.199 123.999 119.950 -0.251 0.000 2.529 159 F HA 0.271 4.797 4.527 -0.002 0.000 0.365 159 F C 1.406 177.083 175.800 -0.204 0.000 1.102 159 F CA 0.790 58.591 58.000 -0.332 0.000 1.271 159 F CB 0.490 39.320 39.000 -0.284 0.000 1.120 159 F HN 0.659 nan 8.300 nan 0.000 0.579 160 H N 0.808 119.812 119.070 -0.109 0.000 2.996 160 H HA 0.798 5.353 4.556 -0.001 0.000 0.368 160 H C -0.667 174.543 175.328 -0.197 0.000 1.185 160 H CA -1.226 54.742 56.048 -0.135 0.000 1.160 160 H CB 1.316 30.994 29.762 -0.141 0.000 1.820 160 H HN 0.750 nan 8.280 nan 0.000 0.547 161 G N 0.884 109.665 108.800 -0.033 0.000 2.721 161 G HA2 0.575 4.535 3.960 -0.001 0.000 0.296 161 G HA3 0.575 4.535 3.960 -0.001 0.000 0.296 161 G C -1.866 173.054 174.900 0.034 0.000 1.383 161 G CA -0.862 44.178 45.100 -0.100 0.000 0.788 161 G HN 1.072 nan 8.290 nan 0.000 0.500 162 H N -2.404 116.702 119.070 0.061 0.000 3.037 162 H HA 0.739 5.294 4.556 -0.001 0.000 0.355 162 H C -0.635 174.789 175.328 0.161 0.000 1.263 162 H CA -1.229 54.881 56.048 0.104 0.000 1.129 162 H CB 1.773 31.612 29.762 0.128 0.000 1.861 162 H HN 0.743 nan 8.280 nan 0.000 0.546 163 M N 2.173 121.987 119.600 0.356 0.000 2.263 163 M HA 0.485 4.964 4.480 -0.001 0.000 0.295 163 M C -1.707 174.809 176.300 0.361 0.000 1.028 163 M CA -0.654 54.857 55.300 0.351 0.000 0.921 163 M CB 2.306 35.142 32.600 0.394 0.000 1.601 163 M HN 0.638 nan 8.290 nan 0.000 0.440 164 N N 2.706 121.587 118.700 0.302 0.000 2.408 164 N HA 0.230 4.969 4.740 -0.001 0.000 0.257 164 N C -1.072 174.554 175.510 0.193 0.000 1.064 164 N CA 0.139 53.335 53.050 0.245 0.000 0.952 164 N CB 0.885 39.483 38.487 0.184 0.000 1.093 164 N HN 0.625 nan 8.380 nan 0.000 0.490 165 D N 2.027 122.560 120.400 0.222 0.000 2.587 165 D HA 0.247 4.887 4.640 -0.001 0.000 0.233 165 D C -0.644 175.726 176.300 0.117 0.000 1.213 165 D CA 0.217 54.304 54.000 0.144 0.000 0.827 165 D CB 0.303 41.173 40.800 0.116 0.000 1.006 165 D HN 0.375 nan 8.370 nan 0.000 0.490 166 T N -0.983 113.632 114.554 0.102 0.000 2.868 166 T HA 0.148 4.497 4.350 -0.001 0.000 0.306 166 T C 0.101 174.832 174.700 0.052 0.000 1.224 166 T CA -0.616 61.529 62.100 0.076 0.000 1.012 166 T CB 2.250 71.166 68.868 0.081 0.000 1.221 166 T HN -0.283 nan 8.240 nan 0.000 0.499 167 D N 0.730 121.153 120.400 0.039 0.000 2.340 167 D HA 0.117 4.756 4.640 -0.001 0.000 0.220 167 D C 0.327 176.642 176.300 0.026 0.000 1.039 167 D CA 0.555 54.574 54.000 0.031 0.000 0.866 167 D CB 0.454 41.270 40.800 0.027 0.000 0.913 167 D HN 0.168 nan 8.370 nan 0.000 0.523 168 Q N 0.724 120.538 119.800 0.023 0.000 2.235 168 Q HA 0.356 4.695 4.340 -0.001 0.000 0.256 168 Q C -2.370 173.618 176.000 -0.021 0.000 0.951 168 Q CA -2.070 53.739 55.803 0.010 0.000 0.890 168 Q CB 2.004 30.750 28.738 0.014 0.000 1.279 168 Q HN -0.009 nan 8.270 nan 0.000 0.444 169 P HA 0.276 nan 4.420 nan 0.000 0.278 169 P C -1.144 176.047 177.300 -0.183 0.000 1.266 169 P CA -0.435 62.536 63.100 -0.214 0.000 0.807 169 P CB 1.006 32.481 31.700 -0.374 0.000 1.094 170 M N 0.375 119.825 119.600 -0.250 0.000 2.501 170 M HA 0.655 5.134 4.480 -0.001 0.000 0.293 170 M C -1.780 174.434 176.300 -0.143 0.000 1.192 170 M CA -0.730 54.512 55.300 -0.097 0.000 0.886 170 M CB 2.435 35.063 32.600 0.047 0.000 1.710 170 M HN 0.437 nan 8.290 nan 0.000 0.457 171 A N 3.371 126.209 122.820 0.029 0.000 2.343 171 A HA 0.830 5.150 4.320 -0.001 0.000 0.308 171 A C -2.001 175.696 177.584 0.189 0.000 1.092 171 A CA -0.445 51.649 52.037 0.094 0.000 0.751 171 A CB 0.658 19.856 19.000 0.330 0.000 1.203 171 A HN 0.938 nan 8.150 nan 0.000 0.452 172 W N 1.867 123.200 121.300 0.054 0.000 3.031 172 W HA 0.771 5.431 4.660 -0.000 0.000 0.337 172 W C -1.638 174.929 176.519 0.081 0.000 1.187 172 W CA -1.388 55.963 57.345 0.009 0.000 1.166 172 W CB 0.447 29.864 29.460 -0.073 0.000 1.437 172 W HN 0.508 nan 8.180 nan 0.000 0.551 173 I N 3.118 123.941 120.570 0.421 0.000 2.395 173 I HA 0.073 4.242 4.170 -0.001 0.000 0.289 173 I C -0.042 176.298 176.117 0.372 0.000 1.023 173 I CA -0.067 61.430 61.300 0.328 0.000 1.350 173 I CB 0.600 38.820 38.000 0.367 0.000 1.409 173 I HN 0.347 nan 8.210 nan 0.000 0.507 174 D N 5.944 126.472 120.400 0.214 0.000 2.329 174 D HA 0.321 4.961 4.640 -0.001 0.000 0.232 174 D C -0.034 176.161 176.300 -0.175 0.000 1.088 174 D CA -0.038 54.041 54.000 0.133 0.000 0.835 174 D CB 1.956 42.967 40.800 0.351 0.000 1.078 174 D HN 0.704 nan 8.370 nan 0.000 0.495 175 G N 2.205 110.466 108.800 -0.898 0.000 2.372 175 G HA2 0.578 4.538 3.960 -0.001 0.000 0.323 175 G HA3 0.578 4.538 3.960 -0.001 0.000 0.323 175 G C -0.787 173.725 174.900 -0.646 0.000 1.152 175 G CA -0.235 44.151 45.100 -1.190 0.000 0.906 175 G HN 0.296 nan 8.290 nan 0.000 0.460 176 L N 0.858 121.983 121.223 -0.163 0.000 2.469 176 L HA 0.387 4.727 4.340 -0.001 0.000 0.256 176 L C -0.228 176.678 176.870 0.061 0.000 1.006 176 L CA -0.769 54.048 54.840 -0.038 0.000 0.832 176 L CB 2.430 44.468 42.059 -0.035 0.000 1.421 176 L HN 0.611 nan 8.230 nan 0.000 0.410 177 D N -0.332 120.106 120.400 0.063 0.000 2.370 177 D HA 0.094 4.733 4.640 -0.001 0.000 0.230 177 D C 1.429 177.781 176.300 0.088 0.000 1.143 177 D CA 0.066 54.122 54.000 0.095 0.000 0.834 177 D CB -0.155 40.698 40.800 0.090 0.000 0.944 177 D HN 0.467 nan 8.370 nan 0.000 0.504 178 I N 0.604 121.184 120.570 0.017 0.000 2.113 178 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 178 I C -0.505 175.535 176.117 -0.130 0.000 1.057 178 I CA 1.574 62.836 61.300 -0.063 0.000 1.314 178 I CB -1.045 36.860 38.000 -0.159 0.000 1.022 178 I HN 0.107 nan 8.210 nan 0.000 0.408 179 P HA -0.197 nan 4.420 nan 0.000 0.216 179 P C 1.719 178.870 177.300 -0.247 0.000 1.153 179 P CA 1.401 64.073 63.100 -0.713 0.000 0.848 179 P CB -0.136 30.846 31.700 -1.197 0.000 0.787 180 F N 0.650 120.499 119.950 -0.169 0.000 2.095 180 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 180 F C 2.114 177.890 175.800 -0.039 0.000 1.104 180 F CA 1.730 59.691 58.000 -0.064 0.000 1.232 180 F CB -0.709 38.279 39.000 -0.019 0.000 0.987 180 F HN -0.164 nan 8.300 nan 0.000 0.475 181 S N -0.376 115.399 115.700 0.126 0.000 2.402 181 S HA -0.234 4.236 4.470 -0.001 0.000 0.229 181 S C 1.920 176.486 174.600 -0.055 0.000 1.021 181 S CA 1.231 59.471 58.200 0.068 0.000 0.974 181 S CB -0.398 62.876 63.200 0.123 0.000 0.800 181 S HN 0.597 nan 8.310 nan 0.000 0.484 182 Q N 1.006 120.767 119.800 -0.066 0.000 2.049 182 Q HA -0.111 4.228 4.340 -0.001 0.000 0.198 182 Q C 2.047 178.007 176.000 -0.067 0.000 0.971 182 Q CA 1.200 56.976 55.803 -0.045 0.000 0.833 182 Q CB -0.114 28.642 28.738 0.029 0.000 0.896 182 Q HN 0.562 nan 8.270 nan 0.000 0.434 183 Q N -0.714 119.029 119.800 -0.095 0.000 2.167 183 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 183 Q C 1.569 177.452 176.000 -0.194 0.000 0.970 183 Q CA 0.989 56.727 55.803 -0.108 0.000 0.855 183 Q CB 0.161 28.845 28.738 -0.089 0.000 0.911 183 Q HN 0.397 nan 8.270 nan 0.000 0.438 184 M N 0.351 119.757 119.600 -0.324 0.000 2.495 184 M HA 0.029 4.508 4.480 -0.001 0.000 0.237 184 M C -0.607 175.594 176.300 -0.165 0.000 1.131 184 M CA 0.497 55.600 55.300 -0.328 0.000 1.032 184 M CB -0.151 32.069 32.600 -0.634 0.000 1.513 184 M HN 0.066 nan 8.290 nan 0.000 0.488 185 D N 0.357 120.681 120.400 -0.126 0.000 2.848 185 D HA -0.122 4.518 4.640 -0.001 0.000 0.245 185 D C 0.450 176.704 176.300 -0.076 0.000 1.122 185 D CA 0.218 54.160 54.000 -0.096 0.000 0.769 185 D CB -1.260 39.492 40.800 -0.080 0.000 1.025 185 D HN 0.167 nan 8.370 nan 0.000 0.423 186 V N -0.321 119.561 119.914 -0.054 0.000 3.432 186 V HA 0.216 4.336 4.120 -0.001 0.000 0.290 186 V C 1.261 177.402 176.094 0.077 0.000 1.591 186 V CA 0.581 62.907 62.300 0.043 0.000 1.069 186 V CB 1.336 33.225 31.823 0.109 0.000 0.892 186 V HN 0.426 nan 8.190 nan 0.000 0.436 187 G N -0.035 108.736 108.800 -0.048 0.000 2.370 187 G HA2 0.539 4.498 3.960 -0.001 0.000 0.272 187 G HA3 0.539 4.498 3.960 -0.001 0.000 0.272 187 G C -1.060 173.740 174.900 -0.166 0.000 1.208 187 G CA 0.102 45.208 45.100 0.011 0.000 0.856 187 G HN 0.169 nan 8.290 nan 0.000 0.500 188 F N 0.345 120.419 119.950 0.207 0.000 2.593 188 F HA 0.710 5.237 4.527 0.000 0.000 0.320 188 F C -0.509 175.510 175.800 0.365 0.000 1.060 188 F CA -0.909 57.264 58.000 0.288 0.000 0.940 188 F CB 2.770 41.986 39.000 0.360 0.000 1.268 188 F HN 0.431 nan 8.300 nan 0.000 0.475 189 F N 1.192 121.302 119.950 0.268 0.000 2.596 189 F HA 0.496 5.023 4.527 -0.000 0.000 0.311 189 F C -1.331 174.409 175.800 -0.100 0.000 1.116 189 F CA -0.429 57.569 58.000 -0.004 0.000 0.957 189 F CB 1.676 40.577 39.000 -0.166 0.000 1.250 189 F HN 0.484 nan 8.300 nan 0.000 0.444 190 E N 4.744 124.689 120.200 -0.426 0.000 2.293 190 E HA 0.354 4.704 4.350 -0.001 0.000 0.270 190 E C -1.516 174.885 176.600 -0.332 0.000 0.879 190 E CA -0.824 55.441 56.400 -0.225 0.000 0.756 190 E CB 2.529 32.113 29.700 -0.194 0.000 1.208 190 E HN 0.352 nan 8.360 nan 0.000 0.428 191 F N 0.319 120.368 119.950 0.166 0.000 2.370 191 F HA 0.414 4.940 4.527 -0.001 0.000 0.324 191 F C 1.270 177.133 175.800 0.105 0.000 1.116 191 F CA -0.261 57.844 58.000 0.175 0.000 1.123 191 F CB 1.034 40.151 39.000 0.196 0.000 1.238 191 F HN 0.448 nan 8.300 nan 0.000 0.536 192 G N -0.118 108.828 108.800 0.243 0.000 2.655 192 G HA2 0.351 4.310 3.960 -0.001 0.000 0.334 192 G HA3 0.351 4.310 3.960 -0.001 0.000 0.334 192 G C 0.312 175.169 174.900 -0.073 0.000 1.099 192 G CA -0.361 44.706 45.100 -0.055 0.000 1.075 192 G HN 0.737 nan 8.290 nan 0.000 0.463 193 S N 1.276 116.932 115.700 -0.072 0.000 2.660 193 S HA -0.011 4.458 4.470 -0.001 0.000 0.223 193 S C 0.599 175.131 174.600 -0.114 0.000 0.963 193 S CA -0.007 58.153 58.200 -0.066 0.000 0.932 193 S CB -0.327 62.854 63.200 -0.031 0.000 0.775 193 S HN 0.543 nan 8.310 nan 0.000 0.531 194 D N 1.615 121.894 120.400 -0.201 0.000 2.384 194 D HA 0.451 5.091 4.640 -0.001 0.000 0.244 194 D C 0.921 177.129 176.300 -0.153 0.000 1.251 194 D CA -0.354 53.520 54.000 -0.209 0.000 0.961 194 D CB -0.057 40.547 40.800 -0.328 0.000 1.116 194 D HN 0.412 nan 8.370 nan 0.000 0.484 199 Y N 1.886 122.130 120.300 -0.095 0.000 2.607 199 Y HA 0.594 5.144 4.550 -0.001 0.000 0.266 199 Y C 1.319 177.090 175.900 -0.215 0.000 1.178 199 Y CA 0.088 58.108 58.100 -0.134 0.000 1.226 199 Y CB 0.440 38.833 38.460 -0.112 0.000 1.144 199 Y HN 0.547 nan 8.280 nan 0.000 0.528 200 A N -0.137 122.629 122.820 -0.090 0.000 2.433 200 A HA 0.230 4.549 4.320 -0.001 0.000 0.250 200 A C 0.961 178.310 177.584 -0.392 0.000 1.113 200 A CA 0.798 52.736 52.037 -0.166 0.000 0.794 200 A CB -0.015 18.926 19.000 -0.099 0.000 1.067 200 A HN 0.208 nan 8.150 nan 0.000 0.510 201 T N 1.259 115.571 114.554 -0.403 0.000 3.633 201 T HA 0.359 4.708 4.350 -0.001 0.000 0.278 201 T C -2.637 171.968 174.700 -0.158 0.000 0.991 201 T CA -0.819 60.832 62.100 -0.747 0.000 1.036 201 T CB -0.312 68.137 68.868 -0.699 0.000 1.148 201 T HN 0.589 nan 8.240 nan 0.000 0.501 202 P HA 0.245 nan 4.420 nan 0.000 0.271 202 P C 0.838 178.355 177.300 0.362 0.000 1.216 202 P CA -0.215 63.017 63.100 0.220 0.000 0.776 202 P CB 0.821 32.637 31.700 0.193 0.000 0.881 203 N N 0.783 119.589 118.700 0.176 0.000 2.192 203 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 203 N C -0.051 175.143 175.510 -0.527 0.000 1.013 203 N CA 1.320 54.296 53.050 -0.124 0.000 0.863 203 N CB -0.136 38.269 38.487 -0.138 0.000 0.990 203 N HN 0.430 nan 8.380 nan 0.000 0.430 204 F N -1.093 118.932 119.950 0.125 0.000 2.619 204 F HA 0.227 4.753 4.527 -0.001 0.000 0.308 204 F C 0.180 176.037 175.800 0.096 0.000 1.097 204 F CA -1.130 56.918 58.000 0.080 0.000 0.953 204 F CB 1.360 40.400 39.000 0.066 0.000 1.287 204 F HN -0.277 nan 8.300 nan 0.000 0.446 205 S N 0.508 116.365 115.700 0.262 0.000 2.669 205 S HA 0.674 5.143 4.470 -0.001 0.000 0.270 205 S C 1.253 175.947 174.600 0.157 0.000 1.225 205 S CA -0.154 58.154 58.200 0.181 0.000 0.991 205 S CB 1.362 64.640 63.200 0.131 0.000 0.987 205 S HN 0.927 nan 8.310 nan 0.000 0.552 206 R N 0.841 121.417 120.500 0.126 0.000 2.083 206 R HA 0.016 4.355 4.340 -0.001 0.000 0.237 206 R C 2.535 178.914 176.300 0.133 0.000 1.137 206 R CA 2.346 58.512 56.100 0.110 0.000 0.951 206 R CB -2.216 28.139 30.300 0.091 0.000 0.851 206 R HN 0.984 nan 8.270 nan 0.000 0.434 207 G N 0.913 109.803 108.800 0.150 0.000 2.476 207 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 207 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 207 G C 1.656 176.697 174.900 0.234 0.000 1.164 207 G CA 1.052 46.286 45.100 0.223 0.000 0.768 207 G HN 0.703 nan 8.290 nan 0.000 0.560 208 E N -0.042 120.228 120.200 0.117 0.000 2.107 208 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 208 E C 2.708 179.294 176.600 -0.023 0.000 0.982 208 E CA 0.246 56.668 56.400 0.036 0.000 0.809 208 E CB -0.093 29.641 29.700 0.056 0.000 0.756 208 E HN 0.303 nan 8.360 nan 0.000 0.459 209 R N 0.359 120.887 120.500 0.046 0.000 2.159 209 R HA -0.106 4.234 4.340 -0.001 0.000 0.237 209 R C 2.128 178.493 176.300 0.108 0.000 1.131 209 R CA 0.928 57.063 56.100 0.059 0.000 0.982 209 R CB -0.103 30.248 30.300 0.085 0.000 0.868 209 R HN 0.201 nan 8.270 nan 0.000 0.453 210 L N -2.442 118.802 121.223 0.034 0.000 2.298 210 L HA 0.002 4.342 4.340 -0.001 0.000 0.209 210 L C 1.166 177.866 176.870 -0.283 0.000 1.084 210 L CA 0.647 55.397 54.840 -0.150 0.000 0.816 210 L CB 0.071 41.958 42.059 -0.287 0.000 0.967 210 L HN 0.255 nan 8.230 nan 0.000 0.460 211 W N -2.839 118.439 121.300 -0.035 0.000 2.998 211 W HA 0.166 4.825 4.660 -0.002 0.000 0.336 211 W C 1.022 177.413 176.519 -0.214 0.000 1.112 211 W CA -0.356 56.938 57.345 -0.084 0.000 1.682 211 W CB 0.351 29.750 29.460 -0.101 0.000 1.065 211 W HN -0.063 nan 8.180 nan 0.000 0.570 212 C N 1.491 120.634 119.300 -0.261 0.000 2.306 212 C HA 0.268 4.728 4.460 -0.001 0.000 0.341 212 C C -0.171 174.367 174.990 -0.752 0.000 1.381 212 C CA -0.102 58.612 59.018 -0.506 0.000 1.784 212 C CB -2.094 25.326 27.740 -0.535 0.000 2.555 212 C HN 0.090 nan 8.230 nan 0.000 0.565 213 H N 1.328 120.297 119.070 -0.168 0.000 2.800 213 H HA 0.255 4.811 4.556 -0.001 0.000 0.322 213 H C -2.546 172.707 175.328 -0.124 0.000 0.979 213 H CA -1.846 54.105 56.048 -0.162 0.000 1.277 213 H CB 1.067 30.741 29.762 -0.146 0.000 1.484 213 H HN 0.135 nan 8.280 nan 0.000 0.512 214 P HA 0.001 nan 4.420 nan 0.000 0.260 214 P C 1.151 178.443 177.300 -0.014 0.000 1.185 214 P CA 0.867 63.936 63.100 -0.051 0.000 0.763 214 P CB 0.426 32.086 31.700 -0.068 0.000 0.776 215 G N 2.361 111.161 108.800 -0.000 0.000 2.184 215 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.264 215 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.264 215 G C -0.174 174.728 174.900 0.004 0.000 0.975 215 G CA -0.072 45.031 45.100 0.005 0.000 0.642 215 G HN 0.495 nan 8.290 nan 0.000 0.536 216 L N -0.518 120.708 121.223 0.005 0.000 2.334 216 L HA 0.799 5.138 4.340 -0.001 0.000 0.276 216 L C 0.409 177.248 176.870 -0.052 0.000 1.014 216 L CA -1.087 53.735 54.840 -0.029 0.000 0.815 216 L CB 2.053 44.081 42.059 -0.053 0.000 1.268 216 L HN 0.180 nan 8.230 nan 0.000 0.428 217 R N 3.413 123.851 120.500 -0.104 0.000 2.532 217 R HA 0.517 4.856 4.340 -0.001 0.000 0.297 217 R C -2.600 173.529 176.300 -0.285 0.000 0.984 217 R CA -1.441 54.537 56.100 -0.203 0.000 0.884 217 R CB 1.941 32.220 30.300 -0.034 0.000 1.182 217 R HN 0.358 nan 8.270 nan 0.000 0.442 218 P HA 0.029 nan 4.420 nan 0.000 0.268 218 P C 0.689 177.860 177.300 -0.215 0.000 1.204 218 P CA -0.145 62.737 63.100 -0.363 0.000 0.768 218 P CB 0.806 32.208 31.700 -0.498 0.000 0.842 219 L N 1.806 122.946 121.223 -0.139 0.000 2.265 219 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 219 L C 2.082 178.920 176.870 -0.054 0.000 1.117 219 L CA 1.867 56.660 54.840 -0.078 0.000 0.782 219 L CB -0.733 41.288 42.059 -0.064 0.000 0.914 219 L HN 0.491 nan 8.230 nan 0.000 0.441 220 S N -1.247 114.410 115.700 -0.072 0.000 2.593 220 S HA 0.060 4.529 4.470 -0.001 0.000 0.217 220 S C 1.275 175.883 174.600 0.014 0.000 0.966 220 S CA 0.325 58.507 58.200 -0.030 0.000 0.914 220 S CB 0.233 63.411 63.200 -0.037 0.000 0.776 220 S HN 0.351 nan 8.310 nan 0.000 0.523 221 G N 0.736 109.541 108.800 0.008 0.000 4.432 221 G HA2 0.454 4.413 3.960 -0.001 0.000 0.294 221 G HA3 0.454 4.413 3.960 -0.001 0.000 0.294 221 G C 0.586 175.604 174.900 0.197 0.000 1.141 221 G CA -0.380 44.822 45.100 0.170 0.000 0.895 221 G HN 0.416 nan 8.290 nan 0.000 0.548 222 L N -0.787 120.496 121.223 0.100 0.000 2.141 222 L HA 0.025 4.365 4.340 -0.001 0.000 0.209 222 L C 1.455 178.383 176.870 0.098 0.000 1.094 222 L CA 0.603 55.495 54.840 0.088 0.000 0.763 222 L CB -0.124 41.961 42.059 0.043 0.000 0.908 222 L HN 0.214 nan 8.230 nan 0.000 0.437 223 Q N 1.473 121.329 119.800 0.094 0.000 2.300 223 Q HA 0.054 4.394 4.340 -0.001 0.000 0.280 223 Q C -0.408 175.639 176.000 0.078 0.000 1.033 223 Q CA 0.481 56.327 55.803 0.073 0.000 0.903 223 Q CB 0.507 29.282 28.738 0.061 0.000 1.195 223 Q HN 0.388 nan 8.270 nan 0.000 0.386 224 N N 0.727 119.454 118.700 0.044 0.000 2.513 224 N HA 0.248 4.987 4.740 -0.001 0.000 0.274 224 N C -0.283 175.222 175.510 -0.008 0.000 1.189 224 N CA 0.004 53.064 53.050 0.017 0.000 0.975 224 N CB 0.904 39.398 38.487 0.011 0.000 1.157 224 N HN 0.490 nan 8.380 nan 0.000 0.465 225 T N -2.627 111.900 114.554 -0.044 0.000 2.893 225 T HA 0.231 4.580 4.350 -0.001 0.000 0.291 225 T C 1.190 175.858 174.700 -0.053 0.000 1.028 225 T CA -0.962 61.107 62.100 -0.052 0.000 0.995 225 T CB 1.451 70.264 68.868 -0.092 0.000 1.051 225 T HN 0.247 nan 8.240 nan 0.000 0.470 226 V N -0.501 119.391 119.914 -0.038 0.000 2.548 226 V HA 0.429 4.548 4.120 -0.001 0.000 0.249 226 V C 0.922 176.996 176.094 -0.034 0.000 1.055 226 V CA 1.170 63.451 62.300 -0.031 0.000 1.065 226 V CB -1.208 30.601 31.823 -0.023 0.000 0.681 226 V HN 1.194 nan 8.190 nan 0.000 0.462 227 A N 0.245 123.041 122.820 -0.039 0.000 2.356 227 A HA 0.710 5.029 4.320 -0.001 0.000 0.323 227 A C 0.145 177.685 177.584 -0.073 0.000 1.119 227 A CA 0.153 52.168 52.037 -0.037 0.000 0.790 227 A CB 1.404 20.394 19.000 -0.015 0.000 1.273 227 A HN 0.595 nan 8.150 nan 0.000 0.452 228 S N 1.429 117.095 115.700 -0.057 0.000 2.558 228 S HA 0.232 4.702 4.470 -0.001 0.000 0.288 228 S C -1.269 173.219 174.600 -0.187 0.000 1.318 228 S CA -0.303 57.832 58.200 -0.108 0.000 1.056 228 S CB 0.393 63.624 63.200 0.052 0.000 0.853 228 S HN 0.504 nan 8.310 nan 0.000 0.505 229 P HA 0.235 nan 4.420 nan 0.000 0.255 229 P C -0.122 176.974 177.300 -0.340 0.000 1.248 229 P CA 0.081 62.932 63.100 -0.415 0.000 0.807 229 P CB -0.149 31.096 31.700 -0.759 0.000 1.150 230 I N 0.491 120.867 120.570 -0.323 0.000 2.421 230 I HA 0.121 4.291 4.170 -0.001 0.000 0.291 230 I C 1.922 177.928 176.117 -0.185 0.000 1.089 230 I CA -0.201 60.910 61.300 -0.314 0.000 1.354 230 I CB 0.840 38.441 38.000 -0.666 0.000 1.413 230 I HN -0.082 nan 8.210 nan 0.000 0.513 231 G N 5.286 114.024 108.800 -0.104 0.000 2.408 231 G HA2 0.117 4.077 3.960 -0.001 0.000 0.217 231 G HA3 0.117 4.077 3.960 -0.001 0.000 0.217 231 G C 0.574 175.459 174.900 -0.025 0.000 1.150 231 G CA 0.617 45.694 45.100 -0.039 0.000 0.776 231 G HN 0.674 nan 8.290 nan 0.000 0.542 232 A N -0.762 122.017 122.820 -0.068 0.000 2.381 232 A HA 0.661 4.981 4.320 -0.001 0.000 0.299 232 A C -1.797 175.779 177.584 -0.012 0.000 1.049 232 A CA -0.692 51.349 52.037 0.006 0.000 0.715 232 A CB 1.000 19.998 19.000 -0.003 0.000 1.222 232 A HN 0.140 nan 8.150 nan 0.000 0.428 233 Y N 2.337 122.700 120.300 0.104 0.000 2.595 233 Y HA 0.369 4.919 4.550 -0.001 0.000 0.336 233 Y C 1.003 177.056 175.900 0.255 0.000 0.996 233 Y CA -0.078 58.159 58.100 0.229 0.000 1.260 233 Y CB 0.716 39.409 38.460 0.388 0.000 1.108 233 Y HN 0.636 nan 8.280 nan 0.000 0.509 234 R N 1.731 122.460 120.500 0.381 0.000 2.531 234 R HA -0.019 4.321 4.340 -0.001 0.000 0.273 234 R C 1.221 177.624 176.300 0.173 0.000 1.070 234 R CA -0.485 55.772 56.100 0.261 0.000 1.112 234 R CB 0.808 31.243 30.300 0.226 0.000 1.049 234 R HN 0.878 nan 8.270 nan 0.000 0.508 235 W N 2.953 124.210 121.300 -0.072 0.000 2.342 235 W HA -0.244 4.416 4.660 -0.001 0.000 0.297 235 W C 0.603 177.007 176.519 -0.192 0.000 1.213 235 W CA 1.736 59.000 57.345 -0.135 0.000 1.251 235 W CB 0.210 29.601 29.460 -0.116 0.000 1.136 235 W HN 0.667 nan 8.180 nan 0.000 0.526 236 E N 0.389 120.288 120.200 -0.502 0.000 2.097 236 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 236 E C 1.705 177.894 176.600 -0.685 0.000 1.000 236 E CA 2.419 58.414 56.400 -0.676 0.000 0.804 236 E CB -1.298 27.959 29.700 -0.739 0.000 0.740 236 E HN 0.269 nan 8.360 nan 0.000 0.454 237 F N 0.670 120.465 119.950 -0.258 0.000 2.163 237 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 237 F C 2.428 178.027 175.800 -0.335 0.000 1.094 237 F CA 1.324 59.187 58.000 -0.228 0.000 1.290 237 F CB -1.195 37.727 39.000 -0.130 0.000 1.017 237 F HN -0.061 nan 8.300 nan 0.000 0.483 238 T N -0.699 113.667 114.554 -0.312 0.000 2.746 238 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 238 T C 1.554 175.832 174.700 -0.704 0.000 1.039 238 T CA 1.762 63.550 62.100 -0.519 0.000 1.142 238 T CB -0.447 68.035 68.868 -0.643 0.000 0.866 238 T HN 0.201 nan 8.240 nan 0.000 0.444 239 D N 0.740 120.500 120.400 -1.067 0.000 2.097 239 D HA -0.061 4.578 4.640 -0.001 0.000 0.197 239 D C 2.343 178.400 176.300 -0.405 0.000 0.984 239 D CA 1.021 54.479 54.000 -0.903 0.000 0.826 239 D CB -0.111 39.985 40.800 -1.173 0.000 0.973 239 D HN 0.191 nan 8.370 nan 0.000 0.460 240 R N -0.294 120.008 120.500 -0.330 0.000 2.073 240 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 240 R C 2.286 178.515 176.300 -0.118 0.000 1.134 240 R CA 1.293 57.295 56.100 -0.162 0.000 0.952 240 R CB -0.346 29.894 30.300 -0.099 0.000 0.850 240 R HN 0.202 nan 8.270 nan 0.000 0.433 241 A N 0.868 123.609 122.820 -0.133 0.000 1.873 241 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 241 A C 1.939 179.471 177.584 -0.087 0.000 1.193 241 A CA 1.377 53.352 52.037 -0.103 0.000 0.629 241 A CB -0.618 18.305 19.000 -0.127 0.000 0.826 241 A HN 0.209 nan 8.150 nan 0.000 0.447 242 L N -0.246 120.914 121.223 -0.106 0.000 2.093 242 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 242 L C 2.708 179.577 176.870 -0.001 0.000 1.085 242 L CA 2.333 57.154 54.840 -0.032 0.000 0.755 242 L CB -1.794 40.267 42.059 0.003 0.000 0.904 242 L HN 0.398 nan 8.230 nan 0.000 0.435 243 T N -0.811 113.729 114.554 -0.023 0.000 2.746 243 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 243 T C 1.753 176.454 174.700 0.002 0.000 1.039 243 T CA 1.108 63.210 62.100 0.003 0.000 1.142 243 T CB -0.030 68.831 68.868 -0.011 0.000 0.866 243 T HN 0.287 nan 8.240 nan 0.000 0.444 244 E N 1.321 121.512 120.200 -0.015 0.000 2.077 244 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 244 E C 2.372 178.971 176.600 -0.002 0.000 0.989 244 E CA 1.001 57.395 56.400 -0.010 0.000 0.800 244 E CB -0.268 29.420 29.700 -0.019 0.000 0.746 244 E HN 0.594 nan 8.360 nan 0.000 0.452 245 Q N 0.138 119.936 119.800 -0.004 0.000 2.084 245 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 245 Q C 2.436 178.449 176.000 0.022 0.000 0.978 245 Q CA 0.896 56.702 55.803 0.004 0.000 0.844 245 Q CB -0.044 28.693 28.738 -0.001 0.000 0.898 245 Q HN 0.266 nan 8.270 nan 0.000 0.426 246 L N -0.200 121.044 121.223 0.035 0.000 2.093 246 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 246 L C 2.120 179.011 176.870 0.035 0.000 1.085 246 L CA 0.320 55.188 54.840 0.047 0.000 0.755 246 L CB -0.328 41.770 42.059 0.065 0.000 0.904 246 L HN 0.240 nan 8.230 nan 0.000 0.435 247 L N -0.197 121.042 121.223 0.026 0.000 2.017 247 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 247 L C 2.413 179.292 176.870 0.016 0.000 1.073 247 L CA 1.716 56.568 54.840 0.020 0.000 0.745 247 L CB -0.810 41.257 42.059 0.014 0.000 0.894 247 L HN 0.163 nan 8.230 nan 0.000 0.432 248 L N -0.898 120.333 121.223 0.012 0.000 2.079 248 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 248 L C 2.530 179.407 176.870 0.012 0.000 1.081 248 L CA 1.389 56.234 54.840 0.009 0.000 0.752 248 L CB -0.383 41.678 42.059 0.003 0.000 0.896 248 L HN 0.423 nan 8.230 nan 0.000 0.433 249 E N 0.162 120.373 120.200 0.018 0.000 2.047 249 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 249 E C 1.657 178.270 176.600 0.021 0.000 0.987 249 E CA 1.270 57.683 56.400 0.022 0.000 0.799 249 E CB 0.111 29.830 29.700 0.032 0.000 0.752 249 E HN 0.404 nan 8.360 nan 0.000 0.449 250 D N 0.901 121.315 120.400 0.023 0.000 2.149 250 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 250 D C 1.377 177.687 176.300 0.016 0.000 1.001 250 D CA 1.355 55.367 54.000 0.021 0.000 0.849 250 D CB -0.195 40.619 40.800 0.023 0.000 0.939 250 D HN 0.381 nan 8.370 nan 0.000 0.449 251 E N -0.526 119.683 120.200 0.014 0.000 2.511 251 E HA 0.199 4.549 4.350 -0.001 0.000 0.196 251 E C 1.143 177.748 176.600 0.009 0.000 1.066 251 E CA 0.353 56.760 56.400 0.011 0.000 0.871 251 E CB 0.151 29.856 29.700 0.009 0.000 0.863 251 E HN 0.315 nan 8.360 nan 0.000 0.520 252 G N 1.085 109.891 108.800 0.010 0.000 2.136 252 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.242 252 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.242 252 G C 0.013 174.917 174.900 0.007 0.000 0.989 252 G CA -0.176 44.929 45.100 0.009 0.000 0.682 252 G HN 0.108 nan 8.290 nan 0.000 0.522 253 Q N -0.005 119.799 119.800 0.006 0.000 2.235 253 Q HA 0.488 4.827 4.340 -0.001 0.000 0.256 253 Q C -2.387 173.615 176.000 0.002 0.000 0.951 253 Q CA -1.852 53.953 55.803 0.003 0.000 0.890 253 Q CB 1.692 30.431 28.738 0.002 0.000 1.279 253 Q HN 0.200 nan 8.270 nan 0.000 0.444 254 P HA 0.173 nan 4.420 nan 0.000 0.268 254 P C -0.596 176.700 177.300 -0.007 0.000 1.204 254 P CA 0.272 63.370 63.100 -0.004 0.000 0.768 254 P CB 0.997 32.693 31.700 -0.006 0.000 0.842 255 A N 1.583 124.397 122.820 -0.010 0.000 2.511 255 A HA 0.118 4.437 4.320 -0.001 0.000 0.201 255 A C 0.505 178.075 177.584 -0.023 0.000 1.628 255 A CA 0.415 52.443 52.037 -0.015 0.000 1.578 255 A CB -0.985 18.011 19.000 -0.008 0.000 1.443 255 A HN 0.499 nan 8.150 nan 0.000 0.514 256 T N -0.913 113.635 114.554 -0.010 0.000 2.898 256 T HA 0.427 4.776 4.350 -0.001 0.000 0.301 256 T C 0.983 175.657 174.700 -0.043 0.000 1.049 256 T CA 0.374 62.466 62.100 -0.013 0.000 1.095 256 T CB 1.608 70.496 68.868 0.033 0.000 0.976 256 T HN 1.048 nan 8.240 nan 0.000 0.539 257 V N 0.722 120.571 119.914 -0.107 0.000 2.871 257 V HA 0.418 4.538 4.120 -0.001 0.000 0.256 257 V C 0.822 176.866 176.094 -0.083 0.000 1.082 257 V CA 1.555 63.769 62.300 -0.142 0.000 1.105 257 V CB -0.924 30.741 31.823 -0.264 0.000 0.713 257 V HN 1.265 nan 8.190 nan 0.000 0.473 258 A N -0.744 122.064 122.820 -0.019 0.000 2.601 258 A HA 0.734 5.053 4.320 -0.001 0.000 0.291 258 A C -3.105 174.537 177.584 0.098 0.000 1.075 258 A CA -1.274 50.797 52.037 0.056 0.000 0.671 258 A CB 0.889 19.955 19.000 0.110 0.000 1.277 258 A HN 0.056 nan 8.150 nan 0.000 0.417 259 P HA 0.298 nan 4.420 nan 0.000 0.261 259 P C 0.995 178.357 177.300 0.103 0.000 1.183 259 P CA 2.326 65.468 63.100 0.072 0.000 0.761 259 P CB 0.472 32.201 31.700 0.048 0.000 0.785 260 G N 2.009 110.871 108.800 0.104 0.000 2.155 260 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.257 260 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.257 260 G C 0.071 175.078 174.900 0.178 0.000 0.983 260 G CA 0.097 45.266 45.100 0.115 0.000 0.676 260 G HN 0.803 nan 8.290 nan 0.000 0.528 261 H N -0.033 119.082 119.070 0.075 0.000 2.632 261 H HA 0.641 5.196 4.556 -0.001 0.000 0.258 261 H C 0.610 175.979 175.328 0.070 0.000 1.278 261 H CA -0.312 55.794 56.048 0.097 0.000 1.352 261 H CB 0.260 30.082 29.762 0.100 0.000 1.418 261 H HN 0.515 nan 8.280 nan 0.000 0.513 262 A N 3.453 126.429 122.820 0.261 0.000 2.371 262 A HA 0.734 5.053 4.320 -0.001 0.000 0.257 262 A C -0.424 177.223 177.584 0.106 0.000 1.089 262 A CA 0.257 52.370 52.037 0.128 0.000 0.794 262 A CB 0.387 19.460 19.000 0.121 0.000 1.029 262 A HN 0.797 nan 8.150 nan 0.000 0.488 263 A N 0.933 123.715 122.820 -0.063 0.000 2.594 263 A HA 0.596 4.915 4.320 -0.001 0.000 0.296 263 A C -0.893 176.574 177.584 -0.196 0.000 1.056 263 A CA -0.058 51.848 52.037 -0.217 0.000 0.693 263 A CB 0.456 19.111 19.000 -0.575 0.000 1.278 263 A HN 2.117 nan 8.150 nan 0.000 0.408 264 I N -1.497 118.958 120.570 -0.191 0.000 2.934 264 I HA 0.905 5.075 4.170 -0.001 0.000 0.306 264 I C -0.472 175.526 176.117 -0.199 0.000 1.110 264 I CA -0.869 60.316 61.300 -0.191 0.000 1.019 264 I CB 2.078 39.944 38.000 -0.223 0.000 1.227 264 I HN 0.741 nan 8.210 nan 0.000 0.434 265 R N 2.843 123.240 120.500 -0.172 0.000 2.445 265 R HA 0.510 4.850 4.340 -0.001 0.000 0.308 265 R C -1.666 174.544 176.300 -0.151 0.000 0.961 265 R CA -0.614 55.419 56.100 -0.112 0.000 0.862 265 R CB 1.028 31.292 30.300 -0.060 0.000 1.144 265 R HN 0.708 nan 8.270 nan 0.000 0.447 266 Y N 3.558 123.764 120.300 -0.157 0.000 2.442 266 Y HA 0.219 4.768 4.550 -0.001 0.000 0.330 266 Y C 0.545 176.309 175.900 -0.227 0.000 1.129 266 Y CA 0.027 57.956 58.100 -0.286 0.000 1.365 266 Y CB 1.154 39.272 38.460 -0.571 0.000 1.233 266 Y HN 0.313 nan 8.280 nan 0.000 0.529 267 V N 0.262 120.203 119.914 0.046 0.000 3.102 267 V HA 0.522 4.642 4.120 -0.001 0.000 0.312 267 V C -0.622 175.545 176.094 0.122 0.000 1.135 267 V CA -1.393 60.938 62.300 0.051 0.000 1.022 267 V CB 2.091 33.932 31.823 0.030 0.000 1.056 267 V HN 0.707 nan 8.190 nan 0.000 0.436 268 N N 3.707 122.436 118.700 0.049 0.000 2.405 268 N HA 0.342 5.081 4.740 -0.001 0.000 0.260 268 N C -1.316 174.180 175.510 -0.024 0.000 1.152 268 N CA -2.137 50.919 53.050 0.010 0.000 0.948 268 N CB 1.301 39.768 38.487 -0.033 0.000 1.111 268 N HN 0.589 nan 8.380 nan 0.000 0.485 269 P HA -0.091 nan 4.420 nan 0.000 0.225 269 P C 0.705 178.002 177.300 -0.004 0.000 1.148 269 P CA 1.077 64.171 63.100 -0.011 0.000 0.779 269 P CB -0.070 31.643 31.700 0.022 0.000 0.780 270 T N -5.926 108.566 114.554 -0.104 0.000 3.148 270 T HA 0.148 4.497 4.350 -0.001 0.000 0.253 270 T C 1.195 175.896 174.700 0.002 0.000 1.134 270 T CA 0.824 62.904 62.100 -0.033 0.000 1.051 270 T CB -0.433 68.368 68.868 -0.112 0.000 0.959 270 T HN -0.012 nan 8.240 nan 0.000 0.525 271 T N -1.024 113.527 114.554 -0.006 0.000 3.367 271 T HA 0.431 4.780 4.350 -0.001 0.000 0.273 271 T C 1.409 176.109 174.700 0.000 0.000 0.879 271 T CA 0.403 62.500 62.100 -0.006 0.000 0.952 271 T CB -0.055 68.800 68.868 -0.022 0.000 1.236 271 T HN 0.549 nan 8.240 nan 0.000 0.532 272 G N 1.200 110.002 108.800 0.003 0.000 2.179 272 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.260 272 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.260 272 G C 0.518 175.417 174.900 -0.002 0.000 0.977 272 G CA 0.419 45.521 45.100 0.004 0.000 0.641 272 G HN 0.901 nan 8.290 nan 0.000 0.533 273 G N -0.800 107.996 108.800 -0.006 0.000 2.531 273 G HA2 0.521 4.481 3.960 -0.001 0.000 0.281 273 G HA3 0.521 4.481 3.960 -0.001 0.000 0.281 273 G C -0.366 174.527 174.900 -0.012 0.000 1.382 273 G CA 0.060 45.154 45.100 -0.011 0.000 1.045 273 G HN 0.187 nan 8.290 nan 0.000 0.533 274 D N -0.661 119.728 120.400 -0.018 0.000 2.360 274 D HA 0.118 4.757 4.640 -0.001 0.000 0.242 274 D C 2.054 178.338 176.300 -0.027 0.000 1.184 274 D CA -0.007 53.978 54.000 -0.025 0.000 0.930 274 D CB 1.809 42.593 40.800 -0.028 0.000 1.161 274 D HN 0.117 nan 8.370 nan 0.000 0.447 275 V N -0.817 119.070 119.914 -0.045 0.000 2.332 275 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 275 V C 1.005 177.088 176.094 -0.017 0.000 1.055 275 V CA 1.339 63.614 62.300 -0.042 0.000 1.038 275 V CB -0.450 31.298 31.823 -0.124 0.000 0.651 275 V HN 0.427 nan 8.190 nan 0.000 0.450 276 M N -1.518 118.072 119.600 -0.016 0.000 2.618 276 M HA 0.456 4.935 4.480 -0.001 0.000 0.281 276 M C -2.470 173.821 176.300 -0.015 0.000 1.267 276 M CA -1.594 53.704 55.300 -0.005 0.000 0.845 276 M CB 2.081 34.693 32.600 0.019 0.000 1.732 276 M HN -0.274 nan 8.290 nan 0.000 0.461 277 P HA -0.052 nan 4.420 nan 0.000 0.225 277 P C 0.849 178.111 177.300 -0.063 0.000 1.148 277 P CA 1.267 64.346 63.100 -0.035 0.000 0.779 277 P CB 0.250 31.932 31.700 -0.029 0.000 0.780 278 T N -2.409 112.108 114.554 -0.062 0.000 2.969 278 T HA 0.300 4.649 4.350 -0.001 0.000 0.258 278 T C 0.033 174.693 174.700 -0.067 0.000 0.962 278 T CA 0.004 62.033 62.100 -0.118 0.000 0.903 278 T CB 0.092 68.894 68.868 -0.110 0.000 1.177 278 T HN -0.145 nan 8.240 nan 0.000 0.511 279 L N 2.071 123.289 121.223 -0.008 0.000 2.438 279 L HA 0.585 4.925 4.340 -0.001 0.000 0.270 279 L C -0.545 176.330 176.870 0.008 0.000 0.972 279 L CA -1.028 53.840 54.840 0.046 0.000 0.831 279 L CB 2.469 44.617 42.059 0.149 0.000 1.273 279 L HN -0.049 nan 8.230 nan 0.000 0.405 280 R N 2.139 122.632 120.500 -0.012 0.000 2.368 280 R HA 0.669 5.009 4.340 -0.001 0.000 0.302 280 R C -1.361 174.869 176.300 -0.117 0.000 1.002 280 R CA -0.234 55.833 56.100 -0.057 0.000 0.929 280 R CB 1.222 31.489 30.300 -0.054 0.000 1.073 280 R HN 0.674 nan 8.270 nan 0.000 0.464 281 C N 3.560 122.769 119.300 -0.152 0.000 2.417 281 C HA 0.544 5.003 4.460 -0.001 0.000 0.324 281 C C -0.449 174.557 174.990 0.027 0.000 1.240 281 C CA -0.620 58.260 59.018 -0.229 0.000 1.632 281 C CB 1.059 28.523 27.740 -0.461 0.000 2.241 281 C HN 0.858 nan 8.230 nan 0.000 0.499 282 E N 0.487 120.651 120.200 -0.060 0.000 2.393 282 E HA 0.654 5.003 4.350 -0.001 0.000 0.265 282 E C -1.675 175.044 176.600 0.198 0.000 0.941 282 E CA -0.587 55.855 56.400 0.070 0.000 0.801 282 E CB 2.548 32.292 29.700 0.074 0.000 1.313 282 E HN 0.559 nan 8.360 nan 0.000 0.435 283 F N 0.640 120.614 119.950 0.040 0.000 2.574 283 F HA 0.356 4.882 4.527 -0.001 0.000 0.313 283 F C -1.164 174.713 175.800 0.128 0.000 1.130 283 F CA -0.479 57.617 58.000 0.160 0.000 0.936 283 F CB 1.467 40.539 39.000 0.121 0.000 1.219 283 F HN 0.444 nan 8.300 nan 0.000 0.445 284 H N 3.215 122.284 119.070 -0.002 0.000 2.622 284 H HA 0.595 5.150 4.556 -0.001 0.000 0.363 284 H C -1.006 174.456 175.328 0.224 0.000 1.151 284 H CA -0.943 55.222 56.048 0.195 0.000 1.184 284 H CB 1.858 31.752 29.762 0.219 0.000 1.643 284 H HN 0.566 nan 8.280 nan 0.000 0.531 285 R N 2.829 123.564 120.500 0.392 0.000 2.473 285 R HA 0.399 4.739 4.340 -0.001 0.000 0.303 285 R C -1.796 174.669 176.300 0.275 0.000 1.002 285 R CA -0.820 55.484 56.100 0.340 0.000 0.884 285 R CB 0.462 30.965 30.300 0.338 0.000 1.173 285 R HN 0.381 nan 8.270 nan 0.000 0.464 286 L N 3.939 125.303 121.223 0.236 0.000 2.282 286 L HA 0.477 4.817 4.340 -0.001 0.000 0.288 286 L C 0.645 177.630 176.870 0.192 0.000 1.033 286 L CA -0.323 54.625 54.840 0.180 0.000 0.807 286 L CB 1.362 43.511 42.059 0.149 0.000 1.209 286 L HN 0.532 nan 8.230 nan 0.000 0.423 287 R N 2.004 122.592 120.500 0.146 0.000 2.638 287 R HA 0.278 4.618 4.340 -0.001 0.000 0.268 287 R C 0.049 176.406 176.300 0.095 0.000 1.006 287 R CA -0.003 56.167 56.100 0.117 0.000 1.088 287 R CB 0.456 30.811 30.300 0.092 0.000 0.950 287 R HN 0.813 nan 8.270 nan 0.000 0.419 288 A N 2.473 125.340 122.820 0.078 0.000 2.584 288 A HA 0.258 4.578 4.320 -0.001 0.000 0.239 288 A C 1.333 178.930 177.584 0.020 0.000 1.043 288 A CA 0.900 52.961 52.037 0.039 0.000 0.756 288 A CB -0.372 18.647 19.000 0.030 0.000 0.963 288 A HN 1.035 nan 8.150 nan 0.000 0.511 289 G N 2.092 110.888 108.800 -0.006 0.000 2.217 289 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.246 289 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.246 289 G C 0.512 175.411 174.900 -0.002 0.000 0.990 289 G CA 0.497 45.590 45.100 -0.011 0.000 0.627 289 G HN 1.275 nan 8.290 nan 0.000 0.522 290 T N 0.993 115.557 114.554 0.017 0.000 2.930 290 T HA 0.455 4.804 4.350 -0.001 0.000 0.306 290 T C 0.068 174.769 174.700 0.001 0.000 1.045 290 T CA 0.559 62.670 62.100 0.019 0.000 1.134 290 T CB 1.593 70.483 68.868 0.037 0.000 0.961 290 T HN 0.368 nan 8.240 nan 0.000 0.545 291 E N 1.765 121.959 120.200 -0.010 0.000 2.185 291 E HA 0.310 4.660 4.350 -0.001 0.000 0.261 291 E C 0.033 176.611 176.600 -0.036 0.000 0.879 291 E CA -0.602 55.782 56.400 -0.027 0.000 0.756 291 E CB 1.033 30.712 29.700 -0.034 0.000 1.152 291 E HN 0.742 nan 8.360 nan 0.000 0.416 292 T N 0.436 114.956 114.554 -0.057 0.000 2.918 292 T HA 0.475 4.824 4.350 -0.001 0.000 0.302 292 T C 0.465 175.093 174.700 -0.119 0.000 1.045 292 T CA -0.825 61.231 62.100 -0.072 0.000 1.114 292 T CB 1.278 70.084 68.868 -0.103 0.000 0.965 292 T HN 0.377 nan 8.240 nan 0.000 0.540 293 A N 2.966 125.714 122.820 -0.121 0.000 2.425 293 A HA 0.490 4.809 4.320 -0.001 0.000 0.249 293 A C 0.928 178.348 177.584 -0.273 0.000 1.084 293 A CA -0.618 51.327 52.037 -0.154 0.000 0.781 293 A CB -0.394 18.538 19.000 -0.113 0.000 1.019 293 A HN 0.949 nan 8.150 nan 0.000 0.490 294 T N 3.056 117.454 114.554 -0.261 0.000 2.902 294 T HA 0.262 4.612 4.350 -0.001 0.000 0.301 294 T C 0.312 174.745 174.700 -0.445 0.000 1.012 294 T CA 0.652 62.541 62.100 -0.352 0.000 1.151 294 T CB -0.093 68.629 68.868 -0.243 0.000 0.946 294 T HN 0.608 nan 8.240 nan 0.000 0.542 295 R N 3.067 123.152 120.500 -0.691 0.000 2.599 295 R HA 0.374 4.713 4.340 -0.001 0.000 0.295 295 R C -0.422 175.561 176.300 -0.528 0.000 0.963 295 R CA -0.828 54.890 56.100 -0.637 0.000 0.883 295 R CB 1.473 31.279 30.300 -0.823 0.000 1.171 295 R HN 0.582 nan 8.270 nan 0.000 0.450 296 N N 2.516 120.907 118.700 -0.514 0.000 2.424 296 N HA 0.191 4.931 4.740 -0.001 0.000 0.271 296 N C -1.057 174.264 175.510 -0.315 0.000 0.985 296 N CA -0.333 52.254 53.050 -0.772 0.000 0.921 296 N CB 2.076 39.381 38.487 -1.969 0.000 1.149 296 N HN 0.462 nan 8.380 nan 0.000 0.492 297 E N 0.983 121.263 120.200 0.134 0.000 2.266 297 E HA 0.327 4.676 4.350 -0.001 0.000 0.268 297 E C -0.616 176.273 176.600 0.482 0.000 0.879 297 E CA -0.826 55.801 56.400 0.378 0.000 0.762 297 E CB 2.645 32.555 29.700 0.350 0.000 1.199 297 E HN 0.156 nan 8.360 nan 0.000 0.422 298 V N 2.414 122.584 119.914 0.427 0.000 2.614 298 V HA 0.484 4.603 4.120 -0.001 0.000 0.291 298 V C 0.818 177.032 176.094 0.201 0.000 1.049 298 V CA 0.888 63.362 62.300 0.291 0.000 1.038 298 V CB 0.448 32.374 31.823 0.172 0.000 0.980 298 V HN 0.972 nan 8.190 nan 0.000 0.481 299 G N 4.120 113.015 108.800 0.158 0.000 2.728 299 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.294 299 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.294 299 G C -0.240 174.716 174.900 0.092 0.000 1.342 299 G CA -0.160 45.005 45.100 0.108 0.000 0.866 299 G HN 0.940 nan 8.290 nan 0.000 0.534 300 S N -0.172 115.551 115.700 0.038 0.000 2.475 300 S HA 0.838 5.307 4.470 -0.001 0.000 0.298 300 S C 0.282 174.803 174.600 -0.130 0.000 1.119 300 S CA 0.401 58.592 58.200 -0.017 0.000 1.085 300 S CB 1.111 64.307 63.200 -0.007 0.000 1.028 300 S HN 1.185 nan 8.310 nan 0.000 0.489 301 T N 2.108 116.527 114.554 -0.225 0.000 2.887 301 T HA 0.641 4.990 4.350 -0.001 0.000 0.288 301 T C -0.868 173.482 174.700 -0.584 0.000 1.021 301 T CA -0.680 61.139 62.100 -0.467 0.000 1.000 301 T CB 1.495 69.990 68.868 -0.620 0.000 1.034 301 T HN 0.339 nan 8.240 nan 0.000 0.467 302 V N 2.267 121.590 119.914 -0.985 0.000 2.495 302 V HA 0.599 4.718 4.120 -0.001 0.000 0.298 302 V C -1.049 174.313 176.094 -1.220 0.000 1.031 302 V CA -0.833 60.822 62.300 -1.075 0.000 0.871 302 V CB 1.143 32.167 31.823 -1.331 0.000 0.988 302 V HN 0.814 nan 8.190 nan 0.000 0.432 303 F N 2.327 121.609 119.950 -1.112 0.000 2.507 303 F HA 0.627 5.154 4.527 -0.001 0.000 0.327 303 F C 0.222 175.673 175.800 -0.581 0.000 1.068 303 F CA -0.367 57.061 58.000 -0.952 0.000 0.965 303 F CB 1.906 40.125 39.000 -1.302 0.000 1.192 303 F HN 0.330 nan 8.300 nan 0.000 0.476 304 Q N 2.316 122.074 119.800 -0.070 0.000 2.304 304 Q HA 0.387 4.726 4.340 -0.001 0.000 0.270 304 Q C -1.605 174.438 176.000 0.072 0.000 1.035 304 Q CA -0.685 55.165 55.803 0.078 0.000 0.781 304 Q CB 2.426 31.301 28.738 0.228 0.000 1.261 304 Q HN 0.516 nan 8.270 nan 0.000 0.444 305 V N 6.111 126.086 119.914 0.101 0.000 2.439 305 V HA 0.040 4.159 4.120 -0.001 0.000 0.271 305 V C 0.851 177.034 176.094 0.148 0.000 1.040 305 V CA 0.385 62.737 62.300 0.086 0.000 1.002 305 V CB -0.008 31.927 31.823 0.186 0.000 1.000 305 V HN 0.799 nan 8.190 nan 0.000 0.477 306 F N 3.480 123.446 119.950 0.027 0.000 2.317 306 F HA 0.317 4.844 4.527 -0.001 0.000 0.290 306 F C 1.006 176.854 175.800 0.079 0.000 1.075 306 F CA 0.668 58.726 58.000 0.097 0.000 1.380 306 F CB 0.599 39.769 39.000 0.284 0.000 1.093 306 F HN 0.540 nan 8.300 nan 0.000 0.524 307 E N -0.354 119.951 120.200 0.174 0.000 2.366 307 E HA 0.507 4.856 4.350 -0.001 0.000 0.278 307 E C -0.316 176.446 176.600 0.270 0.000 0.923 307 E CA -0.026 56.432 56.400 0.096 0.000 0.761 307 E CB 1.655 31.414 29.700 0.099 0.000 1.231 307 E HN 0.541 nan 8.360 nan 0.000 0.443 308 G N 0.941 109.869 108.800 0.213 0.000 2.660 308 G HA2 0.433 4.393 3.960 -0.001 0.000 0.247 308 G HA3 0.433 4.393 3.960 -0.001 0.000 0.247 308 G C -0.800 174.241 174.900 0.234 0.000 1.328 308 G CA -0.157 45.086 45.100 0.239 0.000 0.884 308 G HN 1.249 nan 8.290 nan 0.000 0.531 309 A N -1.313 121.500 122.820 -0.012 0.000 2.587 309 A HA 1.220 5.539 4.320 -0.001 0.000 0.293 309 A C 0.519 177.568 177.584 -0.892 0.000 1.087 309 A CA 0.898 52.794 52.037 -0.234 0.000 0.692 309 A CB 1.351 20.294 19.000 -0.096 0.000 1.291 309 A HN 2.803 nan 8.150 nan 0.000 0.407 310 G N -0.902 107.302 108.800 -0.995 0.000 2.565 310 G HA2 0.829 4.788 3.960 -0.001 0.000 0.142 310 G HA3 0.829 4.788 3.960 -0.001 0.000 0.142 310 G C -0.624 174.063 174.900 -0.355 0.000 1.181 310 G CA 0.501 45.054 45.100 -0.912 0.000 1.066 310 G HN 2.317 nan 8.290 nan 0.000 0.530 311 A N -1.560 121.167 122.820 -0.155 0.000 2.610 311 A HA 0.796 5.116 4.320 -0.001 0.000 0.291 311 A C -1.319 176.233 177.584 -0.053 0.000 1.086 311 A CA -0.169 51.832 52.037 -0.059 0.000 0.677 311 A CB 1.317 20.256 19.000 -0.101 0.000 1.278 311 A HN 1.657 nan 8.150 nan 0.000 0.414 312 V N -0.146 119.643 119.914 -0.207 0.000 2.769 312 V HA 0.731 4.851 4.120 -0.001 0.000 0.312 312 V C -0.377 175.582 176.094 -0.225 0.000 1.058 312 V CA -0.734 61.362 62.300 -0.341 0.000 0.952 312 V CB 1.578 32.899 31.823 -0.837 0.000 1.019 312 V HN 0.734 nan 8.190 nan 0.000 0.445 313 V N 4.303 124.126 119.914 -0.152 0.000 2.487 313 V HA 0.602 4.722 4.120 -0.001 0.000 0.298 313 V C -0.304 175.755 176.094 -0.058 0.000 1.028 313 V CA -0.330 61.909 62.300 -0.101 0.000 0.860 313 V CB 1.535 33.313 31.823 -0.076 0.000 0.991 313 V HN 0.877 nan 8.190 nan 0.000 0.427 314 M N 3.432 122.997 119.600 -0.058 0.000 2.267 314 M HA 0.469 4.949 4.480 -0.001 0.000 0.289 314 M C 0.175 176.467 176.300 -0.013 0.000 1.043 314 M CA -0.490 54.809 55.300 -0.003 0.000 0.928 314 M CB 1.751 34.348 32.600 -0.006 0.000 1.613 314 M HN 0.746 nan 8.290 nan 0.000 0.450 315 N N 1.691 120.389 118.700 -0.005 0.000 2.735 315 N HA -0.203 4.536 4.740 -0.001 0.000 0.248 315 N C 0.739 176.233 175.510 -0.027 0.000 1.083 315 N CA 0.694 53.736 53.050 -0.013 0.000 0.703 315 N CB -0.755 37.735 38.487 0.004 0.000 1.005 315 N HN 1.232 nan 8.380 nan 0.000 0.550 316 G N -0.738 108.039 108.800 -0.040 0.000 2.184 316 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.264 316 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.264 316 G C -0.295 174.576 174.900 -0.048 0.000 0.975 316 G CA 0.825 45.899 45.100 -0.044 0.000 0.642 316 G HN 0.593 nan 8.290 nan 0.000 0.536 317 E N 1.318 121.487 120.200 -0.052 0.000 2.134 317 E HA 0.456 4.806 4.350 -0.001 0.000 0.278 317 E C -0.369 176.181 176.600 -0.083 0.000 0.959 317 E CA -0.422 55.940 56.400 -0.062 0.000 0.783 317 E CB 1.341 31.006 29.700 -0.060 0.000 1.095 317 E HN 0.163 nan 8.360 nan 0.000 0.399 318 T N 2.418 116.923 114.554 -0.083 0.000 2.897 318 T HA 0.330 4.679 4.350 -0.001 0.000 0.294 318 T C -0.040 174.595 174.700 -0.108 0.000 1.004 318 T CA -0.282 61.760 62.100 -0.097 0.000 1.106 318 T CB 0.917 69.735 68.868 -0.082 0.000 0.949 318 T HN 0.359 nan 8.240 nan 0.000 0.520 319 T N 3.473 117.949 114.554 -0.131 0.000 2.881 319 T HA 0.398 4.748 4.350 -0.001 0.000 0.290 319 T C -0.486 174.152 174.700 -0.102 0.000 1.000 319 T CA -1.223 60.803 62.100 -0.123 0.000 0.978 319 T CB 1.402 70.177 68.868 -0.156 0.000 0.997 319 T HN 0.292 nan 8.240 nan 0.000 0.443 320 K N 2.269 122.627 120.400 -0.069 0.000 2.218 320 K HA 0.555 4.875 4.320 -0.001 0.000 0.276 320 K C -0.857 175.740 176.600 -0.004 0.000 1.022 320 K CA -0.789 55.468 56.287 -0.049 0.000 0.946 320 K CB 1.126 33.598 32.500 -0.047 0.000 1.000 320 K HN 0.266 nan 8.250 nan 0.000 0.468 321 L N 2.387 123.628 121.223 0.031 0.000 2.365 321 L HA 0.350 4.690 4.340 -0.001 0.000 0.273 321 L C 0.166 177.122 176.870 0.142 0.000 1.000 321 L CA -0.261 54.663 54.840 0.139 0.000 0.819 321 L CB 1.644 43.872 42.059 0.280 0.000 1.284 321 L HN 0.534 nan 8.230 nan 0.000 0.418 322 E N 1.175 121.480 120.200 0.176 0.000 2.370 322 E HA 0.301 4.651 4.350 -0.001 0.000 0.259 322 E C -0.896 175.828 176.600 0.206 0.000 0.947 322 E CA -1.152 55.350 56.400 0.169 0.000 0.809 322 E CB 1.413 31.193 29.700 0.133 0.000 1.300 322 E HN 0.320 nan 8.360 nan 0.000 0.419 323 K N 0.090 120.584 120.400 0.157 0.000 2.473 323 K HA 0.015 4.334 4.320 -0.001 0.000 0.277 323 K C 0.814 177.432 176.600 0.029 0.000 1.052 323 K CA 1.438 57.771 56.287 0.077 0.000 1.114 323 K CB -0.395 32.113 32.500 0.013 0.000 0.869 323 K HN 0.708 nan 8.250 nan 0.000 0.481 324 G N 3.239 111.983 108.800 -0.094 0.000 2.284 324 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.230 324 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.230 324 G C -0.343 174.629 174.900 0.120 0.000 1.021 324 G CA 0.095 45.007 45.100 -0.313 0.000 0.619 324 G HN 0.736 nan 8.290 nan 0.000 0.510 325 D N 1.266 121.834 120.400 0.279 0.000 2.419 325 D HA 0.510 5.149 4.640 -0.001 0.000 0.236 325 D C 0.976 177.474 176.300 0.330 0.000 1.165 325 D CA 0.741 54.956 54.000 0.359 0.000 0.882 325 D CB 0.459 41.456 40.800 0.329 0.000 1.201 325 D HN 0.455 nan 8.370 nan 0.000 0.443 326 M N 0.942 120.779 119.600 0.394 0.000 2.518 326 M HA 0.542 5.021 4.480 -0.001 0.000 0.300 326 M C -0.891 175.700 176.300 0.484 0.000 1.175 326 M CA -1.007 54.483 55.300 0.317 0.000 0.890 326 M CB 2.080 34.822 32.600 0.236 0.000 1.710 326 M HN 0.355 nan 8.290 nan 0.000 0.453 327 F N -0.066 120.034 119.950 0.250 0.000 2.643 327 F HA 0.929 5.455 4.527 -0.001 0.000 0.314 327 F C -1.783 174.114 175.800 0.163 0.000 1.096 327 F CA -1.306 56.846 58.000 0.253 0.000 0.953 327 F CB 1.171 40.233 39.000 0.103 0.000 1.345 327 F HN 0.339 nan 8.300 nan 0.000 0.468 328 V N 2.364 122.483 119.914 0.342 0.000 2.604 328 V HA 0.747 4.866 4.120 -0.001 0.000 0.305 328 V C -1.533 174.677 176.094 0.194 0.000 1.043 328 V CA -0.745 61.630 62.300 0.125 0.000 0.888 328 V CB 1.996 33.919 31.823 0.167 0.000 0.995 328 V HN 0.807 nan 8.190 nan 0.000 0.429 329 V N 9.193 129.140 119.914 0.055 0.000 2.293 329 V HA 0.428 4.547 4.120 -0.001 0.000 0.275 329 V C -2.218 173.902 176.094 0.042 0.000 1.021 329 V CA -1.599 60.733 62.300 0.053 0.000 0.815 329 V CB 1.219 32.974 31.823 -0.113 0.000 1.025 329 V HN 0.820 nan 8.190 nan 0.000 0.448 330 P HA 0.117 nan 4.420 nan 0.000 0.273 330 P C 0.234 177.616 177.300 0.137 0.000 1.250 330 P CA -0.138 63.024 63.100 0.103 0.000 0.793 330 P CB 0.468 32.239 31.700 0.118 0.000 1.011 331 S N 1.002 116.794 115.700 0.153 0.000 2.573 331 S HA -0.112 4.358 4.470 -0.001 0.000 0.297 331 S C 0.579 175.376 174.600 0.329 0.000 1.280 331 S CA 0.056 58.387 58.200 0.217 0.000 1.061 331 S CB -1.057 62.247 63.200 0.174 0.000 0.812 331 S HN 0.692 nan 8.310 nan 0.000 0.500 332 W N 2.396 123.749 121.300 0.089 0.000 3.245 332 W HA -0.253 4.406 4.660 -0.001 0.000 0.284 332 W C -0.631 175.918 176.519 0.049 0.000 1.073 332 W CA 0.458 57.836 57.345 0.054 0.000 0.611 332 W CB -1.480 27.984 29.460 0.005 0.000 2.100 332 W HN 0.495 nan 8.180 nan 0.000 1.474 333 V N 2.486 122.476 119.914 0.128 0.000 2.470 333 V HA 0.097 4.217 4.120 -0.001 0.000 0.276 333 V C -1.442 174.679 176.094 0.045 0.000 1.040 333 V CA -0.654 61.685 62.300 0.064 0.000 1.008 333 V CB 0.689 32.583 31.823 0.118 0.000 0.990 333 V HN -0.168 nan 8.190 nan 0.000 0.477 334 P HA 0.054 nan 4.420 nan 0.000 0.262 334 P C -0.608 176.713 177.300 0.034 0.000 1.199 334 P CA 0.216 63.234 63.100 -0.137 0.000 0.763 334 P CB 0.191 31.783 31.700 -0.180 0.000 0.790 335 W N 1.959 123.186 121.300 -0.122 0.000 3.033 335 W HA 0.689 5.348 4.660 -0.001 0.000 0.336 335 W C -1.194 175.263 176.519 -0.103 0.000 1.173 335 W CA -1.167 56.118 57.345 -0.099 0.000 1.185 335 W CB 1.019 30.456 29.460 -0.038 0.000 1.425 335 W HN 0.419 nan 8.180 nan 0.000 0.536 336 S N 1.694 117.426 115.700 0.055 0.000 2.579 336 S HA 0.803 5.273 4.470 -0.001 0.000 0.272 336 S C -1.483 173.159 174.600 0.070 0.000 1.141 336 S CA -0.991 57.165 58.200 -0.073 0.000 0.843 336 S CB 2.274 65.386 63.200 -0.146 0.000 1.122 336 S HN 0.545 nan 8.310 nan 0.000 0.468 337 L N 1.040 122.291 121.223 0.046 0.000 2.334 337 L HA 0.618 4.957 4.340 -0.001 0.000 0.273 337 L C -0.614 176.280 176.870 0.039 0.000 1.013 337 L CA -0.701 54.169 54.840 0.050 0.000 0.816 337 L CB 1.987 44.071 42.059 0.041 0.000 1.278 337 L HN 0.738 nan 8.230 nan 0.000 0.431 338 Q N 1.635 121.470 119.800 0.059 0.000 2.337 338 Q HA 0.684 5.023 4.340 -0.001 0.000 0.270 338 Q C -0.917 175.054 176.000 -0.049 0.000 1.043 338 Q CA -0.532 55.272 55.803 0.002 0.000 0.794 338 Q CB 2.689 31.394 28.738 -0.054 0.000 1.281 338 Q HN 0.697 nan 8.270 nan 0.000 0.446 339 A N 1.694 124.483 122.820 -0.053 0.000 2.260 339 A HA 0.279 4.598 4.320 -0.001 0.000 0.314 339 A C 0.460 177.903 177.584 -0.236 0.000 1.257 339 A CA -0.466 51.440 52.037 -0.219 0.000 0.871 339 A CB 0.784 19.825 19.000 0.069 0.000 1.166 339 A HN 0.997 nan 8.150 nan 0.000 0.522 340 E N 2.411 122.388 120.200 -0.371 0.000 2.024 340 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 340 E C 1.112 177.627 176.600 -0.142 0.000 0.974 340 E CA 1.512 57.781 56.400 -0.217 0.000 0.810 340 E CB -0.016 29.553 29.700 -0.218 0.000 0.775 340 E HN 0.773 nan 8.360 nan 0.000 0.453 341 T N -1.444 113.019 114.554 -0.152 0.000 2.867 341 T HA 0.119 4.468 4.350 -0.001 0.000 0.286 341 T C 0.281 174.997 174.700 0.026 0.000 1.022 341 T CA -0.819 61.258 62.100 -0.037 0.000 0.933 341 T CB 0.722 69.591 68.868 0.001 0.000 1.280 341 T HN 0.225 nan 8.240 nan 0.000 0.566 342 Q N 0.116 119.976 119.800 0.100 0.000 2.300 342 Q HA 0.179 4.518 4.340 -0.001 0.000 0.280 342 Q C -1.637 174.549 176.000 0.309 0.000 1.033 342 Q CA -0.272 55.642 55.803 0.185 0.000 0.903 342 Q CB 0.083 28.930 28.738 0.182 0.000 1.195 342 Q HN 0.557 nan 8.270 nan 0.000 0.386 343 F N 4.382 124.409 119.950 0.129 0.000 2.434 343 F HA 0.327 4.853 4.527 -0.001 0.000 0.355 343 F C -1.270 174.646 175.800 0.193 0.000 1.115 343 F CA -1.550 56.527 58.000 0.129 0.000 1.010 343 F CB 1.273 40.314 39.000 0.068 0.000 1.234 343 F HN 0.529 nan 8.300 nan 0.000 0.439 344 D N 6.190 126.776 120.400 0.310 0.000 2.329 344 D HA 0.481 5.121 4.640 -0.001 0.000 0.232 344 D C -0.788 175.508 176.300 -0.006 0.000 1.088 344 D CA 0.065 54.253 54.000 0.314 0.000 0.835 344 D CB 1.660 42.887 40.800 0.712 0.000 1.078 344 D HN 0.302 nan 8.370 nan 0.000 0.495 345 L N 2.522 123.553 121.223 -0.320 0.000 2.365 345 L HA 0.465 4.805 4.340 -0.001 0.000 0.273 345 L C -0.381 175.964 176.870 -0.875 0.000 1.000 345 L CA -1.054 53.531 54.840 -0.425 0.000 0.819 345 L CB 1.478 43.373 42.059 -0.273 0.000 1.284 345 L HN 0.209 nan 8.230 nan 0.000 0.418 346 F N 3.546 123.013 119.950 -0.805 0.000 2.379 346 F HA 0.690 5.217 4.527 -0.001 0.000 0.332 346 F C -0.052 175.445 175.800 -0.504 0.000 1.096 346 F CA -0.301 57.228 58.000 -0.784 0.000 1.105 346 F CB 0.830 39.257 39.000 -0.955 0.000 1.189 346 F HN 0.457 nan 8.300 nan 0.000 0.515 347 R N 6.316 126.018 120.500 -1.329 0.000 2.584 347 R HA 0.463 4.802 4.340 -0.001 0.000 0.276 347 R C -2.181 173.462 176.300 -1.095 0.000 1.046 347 R CA -0.559 54.761 56.100 -1.299 0.000 0.906 347 R CB 1.439 30.927 30.300 -1.354 0.000 1.215 347 R HN 0.691 nan 8.270 nan 0.000 0.449 348 F N 0.565 119.925 119.950 -0.983 0.000 2.588 348 F HA 0.798 5.325 4.527 -0.001 0.000 0.314 348 F C -0.746 174.816 175.800 -0.397 0.000 1.069 348 F CA -0.913 56.732 58.000 -0.592 0.000 0.931 348 F CB 1.934 40.742 39.000 -0.320 0.000 1.260 348 F HN 0.537 nan 8.300 nan 0.000 0.465 349 S N -0.202 115.424 115.700 -0.123 0.000 2.656 349 S HA 0.449 4.919 4.470 -0.001 0.000 0.273 349 S C -1.052 173.535 174.600 -0.022 0.000 1.168 349 S CA -0.302 57.809 58.200 -0.148 0.000 0.817 349 S CB 1.483 64.571 63.200 -0.186 0.000 1.146 349 S HN 0.827 nan 8.310 nan 0.000 0.475 350 D N 0.461 120.847 120.400 -0.024 0.000 2.368 350 D HA 0.368 5.007 4.640 -0.001 0.000 0.218 350 D C 1.584 177.874 176.300 -0.017 0.000 1.112 350 D CA 0.312 54.303 54.000 -0.015 0.000 0.834 350 D CB -0.060 40.740 40.800 -0.000 0.000 0.953 350 D HN 0.631 nan 8.370 nan 0.000 0.505 351 A N 1.538 124.353 122.820 -0.008 0.000 1.986 351 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 351 A C -0.126 177.462 177.584 0.006 0.000 1.171 351 A CA 1.148 53.194 52.037 0.016 0.000 0.640 351 A CB -1.388 17.624 19.000 0.021 0.000 0.811 351 A HN 0.273 nan 8.150 nan 0.000 0.451 352 P HA -0.148 nan 4.420 nan 0.000 0.215 352 P C 1.370 178.648 177.300 -0.038 0.000 1.153 352 P CA 0.961 64.044 63.100 -0.028 0.000 0.853 352 P CB -0.146 31.529 31.700 -0.042 0.000 0.788 353 I N -1.622 118.903 120.570 -0.074 0.000 2.099 353 I HA -0.291 3.879 4.170 -0.001 0.000 0.239 353 I C 2.320 178.460 176.117 0.038 0.000 1.066 353 I CA 1.585 62.836 61.300 -0.081 0.000 1.324 353 I CB -0.704 37.175 38.000 -0.201 0.000 1.037 353 I HN -0.088 nan 8.210 nan 0.000 0.401 354 M N 0.049 119.692 119.600 0.072 0.000 2.106 354 M HA -0.232 4.248 4.480 -0.001 0.000 0.259 354 M C 2.174 178.545 176.300 0.119 0.000 1.068 354 M CA 1.842 57.232 55.300 0.150 0.000 1.100 354 M CB -1.411 31.270 32.600 0.134 0.000 1.351 354 M HN 0.303 nan 8.290 nan 0.000 0.404 355 E N 0.117 120.354 120.200 0.061 0.000 2.107 355 E HA -0.019 4.331 4.350 -0.001 0.000 0.191 355 E C 2.117 178.718 176.600 0.003 0.000 0.982 355 E CA 0.973 57.393 56.400 0.032 0.000 0.809 355 E CB -0.142 29.573 29.700 0.024 0.000 0.756 355 E HN 0.515 nan 8.360 nan 0.000 0.459 356 A N 0.898 123.716 122.820 -0.002 0.000 2.019 356 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 356 A C 1.865 179.426 177.584 -0.039 0.000 1.164 356 A CA 1.040 53.066 52.037 -0.018 0.000 0.644 356 A CB -0.228 18.762 19.000 -0.017 0.000 0.805 356 A HN 0.152 nan 8.150 nan 0.000 0.449 357 L N -1.472 119.728 121.223 -0.040 0.000 2.910 357 L HA 0.201 4.541 4.340 -0.001 0.000 0.252 357 L C 0.742 177.396 176.870 -0.361 0.000 1.195 357 L CA 0.124 54.878 54.840 -0.144 0.000 1.003 357 L CB 0.228 42.279 42.059 -0.014 0.000 1.328 357 L HN 0.222 nan 8.230 nan 0.000 0.540 358 S N -0.694 114.894 115.700 -0.187 0.000 3.476 358 S HA -0.226 4.244 4.470 -0.001 0.000 0.309 358 S C 0.856 175.356 174.600 -0.168 0.000 1.222 358 S CA 0.925 59.019 58.200 -0.176 0.000 0.922 358 S CB -1.525 61.553 63.200 -0.205 0.000 1.023 358 S HN 0.495 nan 8.310 nan 0.000 0.591 359 F N -0.325 119.632 119.950 0.012 0.000 2.754 359 F HA 0.299 4.826 4.527 -0.001 0.000 0.297 359 F C 1.245 177.052 175.800 0.012 0.000 1.122 359 F CA -0.340 57.665 58.000 0.008 0.000 1.400 359 F CB 0.167 39.177 39.000 0.017 0.000 1.117 359 F HN 0.283 nan 8.300 nan 0.000 0.587 360 M N 1.790 121.505 119.600 0.192 0.000 2.248 360 M HA 0.128 4.607 4.480 -0.001 0.000 0.345 360 M C 0.010 176.387 176.300 0.128 0.000 1.243 360 M CA 0.458 55.847 55.300 0.150 0.000 1.090 360 M CB 0.142 32.812 32.600 0.116 0.000 1.683 360 M HN 0.168 nan 8.290 nan 0.000 0.450 361 R N 1.957 122.547 120.500 0.150 0.000 2.707 361 R HA 0.751 5.090 4.340 -0.001 0.000 0.272 361 R C -1.754 174.738 176.300 0.319 0.000 1.011 361 R CA -0.554 55.640 56.100 0.157 0.000 0.893 361 R CB 1.718 32.042 30.300 0.041 0.000 1.233 361 R HN 0.708 nan 8.270 nan 0.000 0.464 362 T N 1.115 115.856 114.554 0.313 0.000 2.991 362 T HA 0.300 4.649 4.350 -0.001 0.000 0.303 362 T C -1.678 173.158 174.700 0.227 0.000 1.015 362 T CA -0.767 61.504 62.100 0.285 0.000 1.007 362 T CB 1.589 70.552 68.868 0.158 0.000 1.034 362 T HN 0.307 nan 8.240 nan 0.000 0.446 363 K N 3.255 123.714 120.400 0.098 0.000 2.292 363 K HA 0.751 5.071 4.320 -0.001 0.000 0.257 363 K C -1.172 175.346 176.600 -0.137 0.000 0.940 363 K CA -0.728 55.550 56.287 -0.016 0.000 0.811 363 K CB 0.844 33.310 32.500 -0.057 0.000 1.120 363 K HN 0.672 nan 8.250 nan 0.000 0.428 364 I N 3.690 124.203 120.570 -0.095 0.000 2.418 364 I HA 0.264 4.433 4.170 -0.001 0.000 0.287 364 I C 1.418 177.469 176.117 -0.110 0.000 1.008 364 I CA -0.563 60.661 61.300 -0.127 0.000 1.104 364 I CB 1.998 39.948 38.000 -0.083 0.000 1.264 364 I HN 0.809 nan 8.210 nan 0.000 0.438 365 E N 4.815 124.931 120.200 -0.140 0.000 2.086 365 E HA -0.239 4.111 4.350 -0.001 0.000 0.205 365 E C 1.958 178.516 176.600 -0.070 0.000 1.027 365 E CA 2.587 58.923 56.400 -0.108 0.000 0.830 365 E CB -0.087 29.542 29.700 -0.118 0.000 0.751 365 E HN 0.835 nan 8.360 nan 0.000 0.456 366 G N -0.786 107.975 108.800 -0.065 0.000 2.421 366 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 366 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 366 G C 0.232 175.113 174.900 -0.031 0.000 1.143 366 G CA 0.585 45.660 45.100 -0.043 0.000 0.784 366 G HN 0.489 nan 8.290 nan 0.000 0.541 367 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 367 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 367 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 367 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 367 Q HN 0.000 nan 8.270 nan 0.000 0.481