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 3f9k_1_U DATA FIRST_RESID 4 DATA SEQUENCE KIEPAQEEHE KYHSNVKELS HKFGIPNLVA RQIVNSCAQC QQKGEAIHGQ DATA SEQUENCE VNAELGTWQM DCTHLEGKII IVAVHVASGF IEAEVIPQES GRQTALFLLK DATA SEQUENCE LASRWPITHL HTDNGANFTS QEVKMVAWWI GIEQSFGVPY NPQSQGVVEA DATA SEQUENCE MNHHLKNQIS RIREQANTIE TIVLMAVHCM NFKRRGGIGD MTPSERLINM DATA SEQUENCE ITTE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.561 176.600 -0.066 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 4 K CB 0.000 32.533 32.500 0.055 0.000 1.064 5 I N -1.054 119.472 120.570 -0.073 0.000 2.617 5 I HA -0.010 4.160 4.170 -0.000 0.000 0.256 5 I C 1.348 177.371 176.117 -0.156 0.000 1.167 5 I CA 1.129 62.361 61.300 -0.114 0.000 1.469 5 I CB -0.438 37.519 38.000 -0.072 0.000 1.098 5 I HN 0.133 nan 8.210 nan 0.000 0.436 6 E N 2.055 122.185 120.200 -0.116 0.000 2.031 6 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 6 E C 0.031 176.537 176.600 -0.158 0.000 0.994 6 E CA 1.656 57.992 56.400 -0.107 0.000 0.800 6 E CB -1.752 27.912 29.700 -0.060 0.000 0.752 6 E HN 0.410 nan 8.360 nan 0.000 0.447 7 P HA -0.122 nan 4.420 nan 0.000 0.218 7 P C 1.111 178.036 177.300 -0.626 0.000 1.148 7 P CA 2.041 65.007 63.100 -0.223 0.000 0.822 7 P CB -0.057 31.602 31.700 -0.068 0.000 0.784 8 A N -0.655 121.612 122.820 -0.921 0.000 1.898 8 A HA -0.197 4.123 4.320 -0.000 0.000 0.214 8 A C 2.375 179.735 177.584 -0.372 0.000 1.183 8 A CA 1.363 52.764 52.037 -1.061 0.000 0.622 8 A CB -1.281 17.246 19.000 -0.787 0.000 0.824 8 A HN 0.145 nan 8.150 nan 0.000 0.444 9 Q N -0.491 119.163 119.800 -0.244 0.000 2.124 9 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 9 Q C 2.053 178.007 176.000 -0.077 0.000 0.977 9 Q CA 1.780 57.510 55.803 -0.122 0.000 0.850 9 Q CB -0.114 28.561 28.738 -0.105 0.000 0.901 9 Q HN 0.767 nan 8.270 nan 0.000 0.429 10 E N -0.165 119.973 120.200 -0.103 0.000 2.107 10 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 10 E C 1.754 178.329 176.600 -0.041 0.000 0.982 10 E CA 1.154 57.514 56.400 -0.067 0.000 0.809 10 E CB 0.127 29.794 29.700 -0.055 0.000 0.756 10 E HN 0.322 nan 8.360 nan 0.000 0.459 11 E N -0.234 119.971 120.200 0.009 0.000 2.077 11 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 11 E C 1.886 178.570 176.600 0.140 0.000 0.989 11 E CA 1.737 58.246 56.400 0.182 0.000 0.800 11 E CB -0.279 29.666 29.700 0.409 0.000 0.746 11 E HN 0.343 nan 8.360 nan 0.000 0.452 12 H N -0.079 118.983 119.070 -0.013 0.000 2.395 12 H HA 0.064 4.620 4.556 -0.000 0.000 0.299 12 H C 1.942 177.075 175.328 -0.324 0.000 1.070 12 H CA 1.652 57.652 56.048 -0.080 0.000 1.356 12 H CB 0.036 29.760 29.762 -0.065 0.000 1.401 12 H HN 0.271 nan 8.280 nan 0.000 0.524 13 E N 0.168 120.281 120.200 -0.145 0.000 2.219 13 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 13 E C 1.880 178.269 176.600 -0.352 0.000 0.998 13 E CA 1.178 57.432 56.400 -0.244 0.000 0.818 13 E CB 0.097 29.729 29.700 -0.113 0.000 0.741 13 E HN 0.453 nan 8.360 nan 0.000 0.477 14 K N -1.176 119.008 120.400 -0.361 0.000 2.172 14 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 14 K C 1.219 177.564 176.600 -0.425 0.000 1.040 14 K CA 0.695 56.704 56.287 -0.463 0.000 0.974 14 K CB 0.192 32.258 32.500 -0.724 0.000 0.857 14 K HN 0.108 nan 8.250 nan 0.000 0.464 15 Y N -0.888 119.393 120.300 -0.032 0.000 2.462 15 Y HA 0.228 4.778 4.550 -0.000 0.000 0.253 15 Y C -0.165 175.764 175.900 0.048 0.000 1.095 15 Y CA -0.102 58.037 58.100 0.064 0.000 1.283 15 Y CB 0.352 38.871 38.460 0.098 0.000 1.138 15 Y HN 0.146 nan 8.280 nan 0.000 0.522 16 H N -0.630 118.302 119.070 -0.229 0.000 2.886 16 H HA -0.149 4.407 4.556 -0.000 0.000 0.294 16 H C 0.005 175.168 175.328 -0.275 0.000 1.246 16 H CA 0.423 56.034 56.048 -0.730 0.000 1.142 16 H CB -1.666 27.851 29.762 -0.409 0.000 1.358 16 H HN 0.175 nan 8.280 nan 0.000 0.406 17 S N 2.144 117.891 115.700 0.079 0.000 2.702 17 S HA -0.054 4.416 4.470 -0.000 0.000 0.314 17 S C 1.251 176.035 174.600 0.307 0.000 1.244 17 S CA 0.441 58.776 58.200 0.223 0.000 1.058 17 S CB 0.460 63.834 63.200 0.290 0.000 0.783 17 S HN 0.570 nan 8.310 nan 0.000 0.503 18 N N 2.581 121.413 118.700 0.220 0.000 2.263 18 N HA 0.048 4.788 4.740 -0.000 0.000 0.239 18 N C 1.130 176.752 175.510 0.186 0.000 1.317 18 N CA -0.490 52.685 53.050 0.209 0.000 0.909 18 N CB -0.222 38.353 38.487 0.147 0.000 1.171 18 N HN 0.201 nan 8.380 nan 0.000 0.492 19 V N 0.538 120.535 119.914 0.138 0.000 2.255 19 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 19 V C 2.411 178.571 176.094 0.110 0.000 1.051 19 V CA 2.037 64.400 62.300 0.106 0.000 1.018 19 V CB -0.809 31.056 31.823 0.071 0.000 0.641 19 V HN 0.675 nan 8.190 nan 0.000 0.445 20 K N -0.389 120.064 120.400 0.089 0.000 2.103 20 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 20 K C 2.177 178.842 176.600 0.109 0.000 1.048 20 K CA 1.756 58.089 56.287 0.078 0.000 0.930 20 K CB -0.159 32.358 32.500 0.028 0.000 0.716 20 K HN 0.482 nan 8.250 nan 0.000 0.444 21 E N 1.488 121.755 120.200 0.112 0.000 2.028 21 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 21 E C 1.837 178.567 176.600 0.217 0.000 0.988 21 E CA 1.204 57.682 56.400 0.130 0.000 0.799 21 E CB -0.336 29.433 29.700 0.114 0.000 0.755 21 E HN 0.173 nan 8.360 nan 0.000 0.447 22 L N 0.168 121.546 121.223 0.258 0.000 1.990 22 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 22 L C 2.731 179.807 176.870 0.344 0.000 1.072 22 L CA 1.672 56.732 54.840 0.367 0.000 0.755 22 L CB -0.784 41.433 42.059 0.263 0.000 0.889 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 S N -1.439 114.392 115.700 0.219 0.000 2.359 23 S HA -0.269 4.201 4.470 -0.000 0.000 0.224 23 S C 2.094 176.791 174.600 0.163 0.000 1.035 23 S CA 1.442 59.743 58.200 0.167 0.000 1.018 23 S CB -0.360 62.911 63.200 0.119 0.000 0.876 23 S HN 0.512 nan 8.310 nan 0.000 0.448 24 H N 0.981 120.093 119.070 0.070 0.000 2.299 24 H HA -0.041 4.515 4.556 -0.000 0.000 0.302 24 H C 2.253 177.573 175.328 -0.012 0.000 1.078 24 H CA 2.100 58.164 56.048 0.026 0.000 1.323 24 H CB -0.382 29.386 29.762 0.009 0.000 1.381 24 H HN 0.338 nan 8.280 nan 0.000 0.498 25 K N 0.239 120.703 120.400 0.108 0.000 2.057 25 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 25 K C 1.437 177.781 176.600 -0.427 0.000 1.049 25 K CA 1.795 57.967 56.287 -0.192 0.000 0.931 25 K CB -0.423 31.875 32.500 -0.336 0.000 0.714 25 K HN 0.237 nan 8.250 nan 0.000 0.440 26 F N -0.508 119.459 119.950 0.029 0.000 2.653 26 F HA 0.347 4.874 4.527 -0.000 0.000 0.304 26 F C 1.242 177.037 175.800 -0.008 0.000 1.092 26 F CA 0.053 58.062 58.000 0.015 0.000 1.279 26 F CB 0.739 39.761 39.000 0.036 0.000 1.044 26 F HN 0.220 nan 8.300 nan 0.000 0.564 27 G N 2.145 110.996 108.800 0.086 0.000 2.233 27 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.270 27 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.270 27 G C 0.468 175.409 174.900 0.069 0.000 1.011 27 G CA 0.546 45.667 45.100 0.036 0.000 0.762 27 G HN 0.530 nan 8.290 nan 0.000 0.511 28 I N 0.076 120.714 120.570 0.113 0.000 2.519 28 I HA 0.503 4.673 4.170 -0.000 0.000 0.287 28 I C -1.734 174.419 176.117 0.059 0.000 1.047 28 I CA -2.258 59.090 61.300 0.080 0.000 1.381 28 I CB 1.176 39.224 38.000 0.081 0.000 1.417 28 I HN -0.113 nan 8.210 nan 0.000 0.540 29 P HA 0.086 nan 4.420 nan 0.000 0.268 29 P C -0.136 177.184 177.300 0.033 0.000 1.208 29 P CA 0.200 63.317 63.100 0.029 0.000 0.777 29 P CB 0.443 32.154 31.700 0.018 0.000 0.875 30 N N 1.084 119.803 118.700 0.031 0.000 2.149 30 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 30 N C 1.402 176.926 175.510 0.023 0.000 1.019 30 N CA 0.974 54.043 53.050 0.033 0.000 0.857 30 N CB -0.547 37.958 38.487 0.029 0.000 0.997 30 N HN 0.291 nan 8.380 nan 0.000 0.426 31 L N -0.100 121.132 121.223 0.015 0.000 2.027 31 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 31 L C 1.820 178.690 176.870 -0.000 0.000 1.074 31 L CA 1.355 56.199 54.840 0.007 0.000 0.745 31 L CB -0.639 41.422 42.059 0.004 0.000 0.898 31 L HN 0.009 nan 8.230 nan 0.000 0.433 32 V N 0.343 120.257 119.914 0.000 0.000 2.392 32 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 32 V C 2.833 178.915 176.094 -0.020 0.000 1.059 32 V CA 1.593 63.886 62.300 -0.011 0.000 1.051 32 V CB -1.763 30.055 31.823 -0.009 0.000 0.658 32 V HN 0.605 nan 8.190 nan 0.000 0.455 33 A N 0.100 122.920 122.820 0.001 0.000 1.877 33 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 33 A C 2.443 180.015 177.584 -0.021 0.000 1.186 33 A CA 2.057 54.097 52.037 0.004 0.000 0.620 33 A CB -0.598 18.431 19.000 0.050 0.000 0.822 33 A HN 0.456 nan 8.150 nan 0.000 0.443 34 R N -0.554 119.942 120.500 -0.007 0.000 2.105 34 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 34 R C 2.363 178.643 176.300 -0.033 0.000 1.135 34 R CA 1.811 57.904 56.100 -0.011 0.000 0.967 34 R CB -0.246 30.056 30.300 0.003 0.000 0.861 34 R HN 0.723 nan 8.270 nan 0.000 0.442 35 Q N -0.079 119.699 119.800 -0.037 0.000 2.119 35 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 35 Q C 2.142 178.096 176.000 -0.077 0.000 0.972 35 Q CA 1.472 57.248 55.803 -0.045 0.000 0.847 35 Q CB -0.025 28.692 28.738 -0.035 0.000 0.903 35 Q HN 0.403 nan 8.270 nan 0.000 0.433 36 I N -0.027 120.477 120.570 -0.110 0.000 2.163 36 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 36 I C 2.113 178.058 176.117 -0.287 0.000 1.085 36 I CA 1.020 62.209 61.300 -0.185 0.000 1.347 36 I CB -0.246 37.628 38.000 -0.209 0.000 1.044 36 I HN 0.058 nan 8.210 nan 0.000 0.408 37 V N 0.998 120.737 119.914 -0.293 0.000 2.427 37 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 37 V C 2.059 178.100 176.094 -0.088 0.000 1.051 37 V CA 1.689 63.831 62.300 -0.264 0.000 1.048 37 V CB -0.920 30.844 31.823 -0.099 0.000 0.666 37 V HN 0.448 nan 8.190 nan 0.000 0.456 38 N N 0.606 119.270 118.700 -0.060 0.000 2.223 38 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 38 N C 1.879 177.378 175.510 -0.017 0.000 1.016 38 N CA 1.689 54.725 53.050 -0.022 0.000 0.863 38 N CB -0.293 38.183 38.487 -0.018 0.000 0.983 38 N HN 0.450 nan 8.380 nan 0.000 0.429 39 S N -0.449 115.227 115.700 -0.040 0.000 2.603 39 S HA 0.040 4.510 4.470 -0.000 0.000 0.220 39 S C 0.867 175.467 174.600 0.000 0.000 0.967 39 S CA -0.250 57.935 58.200 -0.024 0.000 0.920 39 S CB -0.039 63.137 63.200 -0.040 0.000 0.773 39 S HN 0.380 nan 8.310 nan 0.000 0.529 40 C N 2.891 122.200 119.300 0.015 0.000 2.303 40 C HA 0.710 5.170 4.460 -0.000 0.000 0.341 40 C C 1.833 176.894 174.990 0.119 0.000 1.244 40 C CA -0.608 58.473 59.018 0.105 0.000 1.765 40 C CB -0.604 27.276 27.740 0.233 0.000 2.379 40 C HN 0.527 nan 8.230 nan 0.000 0.530 41 A N 4.223 127.108 122.820 0.108 0.000 1.865 41 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 41 A C 2.006 179.643 177.584 0.088 0.000 1.191 41 A CA 1.875 53.962 52.037 0.082 0.000 0.623 41 A CB -0.566 18.474 19.000 0.066 0.000 0.826 41 A HN 0.915 nan 8.150 nan 0.000 0.444 42 Q N -0.997 118.875 119.800 0.121 0.000 2.170 42 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 42 Q C 2.006 178.027 176.000 0.035 0.000 0.976 42 Q CA 1.657 57.491 55.803 0.051 0.000 0.858 42 Q CB -0.774 27.954 28.738 -0.016 0.000 0.907 42 Q HN 0.710 nan 8.270 nan 0.000 0.433 43 C N 0.353 119.729 119.300 0.128 0.000 2.472 43 C HA 0.037 4.497 4.460 -0.000 0.000 0.278 43 C C 0.735 175.776 174.990 0.086 0.000 1.447 43 C CA -0.549 58.546 59.018 0.128 0.000 1.773 43 C CB -0.769 27.130 27.740 0.264 0.000 1.793 43 C HN 0.398 nan 8.230 nan 0.000 0.544 44 Q N 0.568 120.410 119.800 0.071 0.000 2.364 44 Q HA 0.119 4.459 4.340 -0.000 0.000 0.267 44 Q C 0.497 176.520 176.000 0.040 0.000 0.999 44 Q CA 0.775 56.608 55.803 0.051 0.000 0.886 44 Q CB 0.008 28.772 28.738 0.043 0.000 1.243 44 Q HN 0.493 nan 8.270 nan 0.000 0.415 45 Q N 0.352 120.176 119.800 0.039 0.000 2.475 45 Q HA -0.269 4.071 4.340 -0.000 0.000 0.280 45 Q C -0.940 175.085 176.000 0.042 0.000 1.234 45 Q CA 1.004 56.829 55.803 0.037 0.000 0.873 45 Q CB -0.820 27.936 28.738 0.029 0.000 1.256 45 Q HN 0.409 nan 8.270 nan 0.000 0.475 46 K N -0.876 119.554 120.400 0.049 0.000 2.422 46 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 46 K C 0.037 176.686 176.600 0.082 0.000 0.933 46 K CA -0.168 56.153 56.287 0.056 0.000 0.798 46 K CB 1.863 34.379 32.500 0.026 0.000 1.238 46 K HN 0.145 nan 8.250 nan 0.000 0.428 47 G N 0.450 109.322 108.800 0.120 0.000 2.504 47 G HA2 0.475 4.435 3.960 -0.000 0.000 0.288 47 G HA3 0.475 4.435 3.960 -0.000 0.000 0.288 47 G C -0.515 174.474 174.900 0.149 0.000 1.182 47 G CA -0.390 44.796 45.100 0.143 0.000 0.894 47 G HN 0.654 nan 8.290 nan 0.000 0.521 48 E N -0.891 119.375 120.200 0.110 0.000 2.373 48 E HA 0.614 4.963 4.350 -0.000 0.000 0.263 48 E C 0.648 177.216 176.600 -0.054 0.000 1.073 48 E CA -0.147 56.284 56.400 0.053 0.000 0.894 48 E CB 0.883 30.620 29.700 0.061 0.000 1.008 48 E HN 1.214 nan 8.360 nan 0.000 0.420 49 A N 0.524 123.189 122.820 -0.259 0.000 2.250 49 A HA 0.685 5.004 4.320 -0.000 0.000 0.283 49 A C 0.659 177.849 177.584 -0.657 0.000 1.206 49 A CA 0.167 51.752 52.037 -0.754 0.000 0.840 49 A CB -0.021 18.615 19.000 -0.607 0.000 1.220 49 A HN 1.373 nan 8.150 nan 0.000 0.505 50 I N -3.444 116.705 120.570 -0.701 0.000 2.566 50 I HA 0.678 4.848 4.170 -0.000 0.000 0.303 50 I C 0.151 175.959 176.117 -0.515 0.000 0.983 50 I CA -0.375 60.674 61.300 -0.419 0.000 1.235 50 I CB 1.327 39.194 38.000 -0.221 0.000 1.386 50 I HN 0.751 nan 8.210 nan 0.000 0.494 51 H N 2.922 121.922 119.070 -0.117 0.000 2.772 51 H HA 0.514 5.070 4.556 -0.000 0.000 0.222 51 H C 0.443 175.711 175.328 -0.100 0.000 1.135 51 H CA 0.373 56.359 56.048 -0.104 0.000 1.513 51 H CB 0.199 29.907 29.762 -0.090 0.000 1.377 51 H HN 0.736 nan 8.280 nan 0.000 0.524 52 G N -0.449 108.383 108.800 0.054 0.000 2.644 52 G HA2 0.474 4.434 3.960 -0.000 0.000 0.300 52 G HA3 0.474 4.434 3.960 -0.000 0.000 0.300 52 G C -0.844 174.027 174.900 -0.047 0.000 1.395 52 G CA -0.281 44.805 45.100 -0.023 0.000 0.964 52 G HN 0.531 nan 8.290 nan 0.000 0.511 53 Q N 1.712 121.464 119.800 -0.080 0.000 2.844 53 Q HA 0.431 4.771 4.340 -0.000 0.000 0.235 53 Q C 0.971 176.912 176.000 -0.099 0.000 1.336 53 Q CA -0.171 55.581 55.803 -0.084 0.000 1.026 53 Q CB 0.240 28.921 28.738 -0.095 0.000 1.513 53 Q HN 1.838 nan 8.270 nan 0.000 0.577 54 V N -1.477 118.391 119.914 -0.077 0.000 2.588 54 V HA 0.432 4.552 4.120 -0.000 0.000 0.329 54 V C 0.618 176.670 176.094 -0.071 0.000 1.688 54 V CA 1.011 63.267 62.300 -0.074 0.000 1.686 54 V CB -1.393 30.396 31.823 -0.057 0.000 1.383 54 V HN 0.773 nan 8.190 nan 0.000 0.492 55 N N 0.274 118.924 118.700 -0.084 0.000 2.008 55 N HA 0.637 5.377 4.740 -0.000 0.000 0.228 55 N C 0.804 176.258 175.510 -0.094 0.000 1.375 55 N CA 0.381 53.386 53.050 -0.076 0.000 0.856 55 N CB 0.471 38.919 38.487 -0.066 0.000 1.096 55 N HN 1.111 nan 8.380 nan 0.000 0.489 56 A N 0.444 123.191 122.820 -0.122 0.000 2.332 56 A HA 0.633 4.953 4.320 -0.000 0.000 0.258 56 A C 0.728 178.228 177.584 -0.139 0.000 1.087 56 A CA 0.605 52.553 52.037 -0.149 0.000 0.802 56 A CB -0.429 18.452 19.000 -0.198 0.000 1.042 56 A HN 1.001 nan 8.150 nan 0.000 0.489 57 E N 0.189 120.312 120.200 -0.129 0.000 2.373 57 E HA 0.367 4.717 4.350 -0.000 0.000 0.263 57 E C 0.781 177.343 176.600 -0.064 0.000 1.073 57 E CA 0.057 56.408 56.400 -0.081 0.000 0.894 57 E CB 0.301 29.963 29.700 -0.062 0.000 1.008 57 E HN 1.404 nan 8.360 nan 0.000 0.420 58 L N 1.705 122.931 121.223 0.004 0.000 2.187 58 L HA 0.047 4.387 4.340 -0.000 0.000 0.213 58 L C 2.031 179.022 176.870 0.202 0.000 1.100 58 L CA 2.810 57.711 54.840 0.101 0.000 0.765 58 L CB -0.248 41.858 42.059 0.079 0.000 0.904 58 L HN 0.678 nan 8.230 nan 0.000 0.437 59 G N -1.564 107.327 108.800 0.152 0.000 3.284 59 G HA2 0.082 4.042 3.960 -0.000 0.000 0.236 59 G HA3 0.082 4.042 3.960 -0.000 0.000 0.236 59 G C 0.201 175.292 174.900 0.317 0.000 1.158 59 G CA 0.119 45.377 45.100 0.262 0.000 0.774 59 G HN 0.328 nan 8.290 nan 0.000 0.545 60 T N 1.180 115.802 114.554 0.114 0.000 2.728 60 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 60 T C -1.104 173.572 174.700 -0.040 0.000 0.940 60 T CA -0.065 62.094 62.100 0.098 0.000 1.013 60 T CB 0.777 69.615 68.868 -0.049 0.000 0.912 60 T HN 0.269 nan 8.240 nan 0.000 0.484 61 W N 1.810 123.165 121.300 0.092 0.000 2.844 61 W HA 0.526 5.186 4.660 0.000 0.000 0.340 61 W C -0.013 176.549 176.519 0.073 0.000 1.093 61 W CA -0.866 56.527 57.345 0.079 0.000 1.212 61 W CB 1.430 30.950 29.460 0.100 0.000 1.422 61 W HN 0.440 nan 8.180 nan 0.000 0.515 62 Q N 2.525 122.505 119.800 0.299 0.000 2.365 62 Q HA 0.711 5.051 4.340 -0.000 0.000 0.269 62 Q C -1.015 175.106 176.000 0.201 0.000 1.061 62 Q CA -1.151 54.775 55.803 0.206 0.000 0.816 62 Q CB 3.198 32.041 28.738 0.175 0.000 1.325 62 Q HN 0.504 nan 8.270 nan 0.000 0.446 63 M N 1.672 121.308 119.600 0.061 0.000 2.457 63 M HA 0.478 4.958 4.480 -0.000 0.000 0.300 63 M C -1.982 174.239 176.300 -0.132 0.000 1.141 63 M CA -0.304 55.036 55.300 0.067 0.000 0.901 63 M CB 2.073 34.744 32.600 0.118 0.000 1.687 63 M HN 0.689 nan 8.290 nan 0.000 0.449 64 D N 1.563 122.028 120.400 0.109 0.000 2.665 64 D HA 0.558 5.198 4.640 -0.000 0.000 0.287 64 D C -1.985 174.492 176.300 0.295 0.000 1.266 64 D CA -0.153 53.967 54.000 0.199 0.000 0.830 64 D CB 2.273 43.139 40.800 0.110 0.000 1.356 64 D HN 0.734 nan 8.370 nan 0.000 0.437 65 C N 0.353 119.806 119.300 0.256 0.000 2.455 65 C HA 0.877 5.337 4.460 -0.000 0.000 0.320 65 C C -0.086 174.864 174.990 -0.066 0.000 1.226 65 C CA -0.364 58.675 59.018 0.035 0.000 1.569 65 C CB 1.174 28.893 27.740 -0.035 0.000 2.200 65 C HN 0.519 nan 8.230 nan 0.000 0.491 66 T N 0.943 115.381 114.554 -0.195 0.000 2.901 66 T HA 0.627 4.977 4.350 -0.000 0.000 0.293 66 T C -1.453 173.017 174.700 -0.384 0.000 1.084 66 T CA -0.345 61.655 62.100 -0.166 0.000 1.008 66 T CB 0.842 69.695 68.868 -0.025 0.000 1.170 66 T HN 0.791 nan 8.240 nan 0.000 0.509 67 H N 1.162 120.240 119.070 0.013 0.000 2.622 67 H HA 0.788 5.344 4.556 -0.000 0.000 0.363 67 H C -0.760 174.569 175.328 0.001 0.000 1.151 67 H CA -0.779 55.271 56.048 0.003 0.000 1.184 67 H CB 1.643 31.407 29.762 0.003 0.000 1.643 67 H HN 0.352 nan 8.280 nan 0.000 0.531 68 L N 1.837 123.122 121.223 0.102 0.000 2.562 68 L HA 0.219 4.559 4.340 -0.000 0.000 0.266 68 L C -0.661 176.235 176.870 0.044 0.000 0.949 68 L CA -0.483 54.390 54.840 0.055 0.000 0.879 68 L CB 1.351 43.423 42.059 0.022 0.000 1.278 68 L HN 0.935 nan 8.230 nan 0.000 0.404 69 E N 3.162 123.383 120.200 0.035 0.000 2.269 69 E HA -0.263 4.087 4.350 -0.000 0.000 0.223 69 E C 0.950 177.567 176.600 0.028 0.000 1.244 69 E CA 0.733 57.147 56.400 0.024 0.000 0.713 69 E CB -1.130 28.579 29.700 0.016 0.000 1.178 69 E HN 1.148 nan 8.360 nan 0.000 0.370 70 G N -0.304 108.520 108.800 0.040 0.000 2.166 70 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.260 70 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.260 70 G C 0.166 175.098 174.900 0.053 0.000 0.986 70 G CA 1.059 46.183 45.100 0.041 0.000 0.683 70 G HN 0.205 nan 8.290 nan 0.000 0.527 71 K N -0.301 120.133 120.400 0.056 0.000 2.156 71 K HA 0.753 5.073 4.320 -0.000 0.000 0.254 71 K C 0.406 177.028 176.600 0.036 0.000 0.950 71 K CA -0.762 55.547 56.287 0.037 0.000 0.849 71 K CB 1.124 33.631 32.500 0.012 0.000 1.100 71 K HN 0.187 nan 8.250 nan 0.000 0.434 72 I N 4.261 124.828 120.570 -0.005 0.000 2.304 72 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 72 I C -0.310 175.719 176.117 -0.145 0.000 1.018 72 I CA -0.398 60.840 61.300 -0.104 0.000 1.260 72 I CB 0.625 38.579 38.000 -0.076 0.000 1.390 72 I HN 0.317 nan 8.210 nan 0.000 0.475 73 I N 7.347 127.800 120.570 -0.195 0.000 2.339 73 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 73 I C -0.139 175.861 176.117 -0.196 0.000 0.994 73 I CA -0.498 60.704 61.300 -0.162 0.000 1.191 73 I CB 1.817 39.754 38.000 -0.104 0.000 1.343 73 I HN 0.509 nan 8.210 nan 0.000 0.458 74 I N 7.278 127.687 120.570 -0.268 0.000 2.385 74 I HA 0.461 4.631 4.170 -0.000 0.000 0.294 74 I C -0.856 175.094 176.117 -0.278 0.000 0.988 74 I CA -0.408 60.697 61.300 -0.325 0.000 1.265 74 I CB 1.190 38.837 38.000 -0.589 0.000 1.388 74 I HN 0.245 nan 8.210 nan 0.000 0.480 75 V N 6.849 126.754 119.914 -0.016 0.000 2.709 75 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 75 V C -0.416 175.881 176.094 0.338 0.000 1.062 75 V CA -0.565 61.825 62.300 0.150 0.000 0.901 75 V CB 1.600 33.487 31.823 0.105 0.000 1.003 75 V HN 0.822 nan 8.190 nan 0.000 0.425 76 A N 4.022 127.117 122.820 0.459 0.000 2.356 76 A HA 0.913 5.233 4.320 -0.000 0.000 0.310 76 A C -1.144 176.730 177.584 0.483 0.000 1.075 76 A CA -0.565 51.779 52.037 0.511 0.000 0.746 76 A CB 1.838 21.173 19.000 0.559 0.000 1.221 76 A HN 0.739 nan 8.150 nan 0.000 0.443 77 V N 3.091 123.238 119.914 0.388 0.000 2.448 77 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 77 V C 0.146 176.177 176.094 -0.105 0.000 1.025 77 V CA -0.612 61.781 62.300 0.154 0.000 0.859 77 V CB 1.569 33.420 31.823 0.047 0.000 0.988 77 V HN 0.959 nan 8.190 nan 0.000 0.431 78 H N 4.151 122.787 119.070 -0.722 0.000 3.089 78 H HA 0.182 4.738 4.556 -0.000 0.000 0.262 78 H C 0.797 175.770 175.328 -0.593 0.000 1.160 78 H CA -0.141 55.124 56.048 -1.305 0.000 1.482 78 H CB 1.464 30.252 29.762 -1.623 0.000 1.511 78 H HN 0.542 nan 8.280 nan 0.000 0.483 79 V N 5.308 124.783 119.914 -0.733 0.000 2.282 79 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 79 V C 2.673 178.498 176.094 -0.448 0.000 1.057 79 V CA 2.202 64.240 62.300 -0.438 0.000 1.032 79 V CB -1.016 30.633 31.823 -0.290 0.000 0.645 79 V HN 0.861 nan 8.190 nan 0.000 0.447 80 A N -0.006 122.405 122.820 -0.682 0.000 2.019 80 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 80 A C 2.374 179.825 177.584 -0.222 0.000 1.164 80 A CA 2.289 54.084 52.037 -0.404 0.000 0.644 80 A CB -0.356 18.421 19.000 -0.371 0.000 0.805 80 A HN 0.730 nan 8.150 nan 0.000 0.449 81 S N -3.861 111.731 115.700 -0.179 0.000 2.554 81 S HA 0.423 4.893 4.470 -0.000 0.000 0.227 81 S C 1.387 175.967 174.600 -0.033 0.000 1.050 81 S CA 1.161 59.350 58.200 -0.018 0.000 0.927 81 S CB 0.121 63.372 63.200 0.084 0.000 0.859 81 S HN 1.901 nan 8.310 nan 0.000 0.494 82 G N 1.189 109.936 108.800 -0.088 0.000 2.143 82 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 82 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 82 G C -0.124 174.730 174.900 -0.077 0.000 0.981 82 G CA 0.108 45.145 45.100 -0.105 0.000 0.665 82 G HN 0.678 nan 8.290 nan 0.000 0.528 83 F N 1.956 121.787 119.950 -0.200 0.000 2.529 83 F HA 0.571 5.098 4.527 -0.000 0.000 0.365 83 F C 0.874 176.604 175.800 -0.117 0.000 1.102 83 F CA -0.052 57.824 58.000 -0.208 0.000 1.271 83 F CB 0.355 39.150 39.000 -0.342 0.000 1.120 83 F HN 0.381 nan 8.300 nan 0.000 0.579 84 I N 2.890 123.148 120.570 -0.521 0.000 2.740 84 I HA 0.603 4.773 4.170 -0.000 0.000 0.303 84 I C -1.386 174.654 176.117 -0.128 0.000 1.044 84 I CA -0.783 60.425 61.300 -0.152 0.000 1.064 84 I CB 2.296 40.255 38.000 -0.069 0.000 1.249 84 I HN 0.419 nan 8.210 nan 0.000 0.433 85 E N 3.621 123.965 120.200 0.240 0.000 2.248 85 E HA 0.767 5.117 4.350 -0.000 0.000 0.267 85 E C -1.240 175.602 176.600 0.403 0.000 0.877 85 E CA -0.967 55.639 56.400 0.343 0.000 0.759 85 E CB 2.479 32.456 29.700 0.462 0.000 1.182 85 E HN 0.897 nan 8.360 nan 0.000 0.418 86 A N 2.491 125.500 122.820 0.314 0.000 2.594 86 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 86 A C -1.156 176.494 177.584 0.109 0.000 1.071 86 A CA -0.590 51.551 52.037 0.173 0.000 0.685 86 A CB 2.257 21.306 19.000 0.081 0.000 1.285 86 A HN 0.607 nan 8.150 nan 0.000 0.405 87 E N 0.430 120.588 120.200 -0.071 0.000 2.380 87 E HA 0.489 4.839 4.350 -0.000 0.000 0.281 87 E C -1.844 174.676 176.600 -0.135 0.000 0.999 87 E CA -0.607 55.755 56.400 -0.063 0.000 0.800 87 E CB 2.098 31.784 29.700 -0.023 0.000 1.228 87 E HN 0.526 nan 8.360 nan 0.000 0.436 88 V N 4.724 124.597 119.914 -0.068 0.000 2.461 88 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 88 V C 0.365 176.414 176.094 -0.075 0.000 1.047 88 V CA -0.188 62.069 62.300 -0.072 0.000 0.955 88 V CB 0.457 32.260 31.823 -0.033 0.000 0.988 88 V HN 0.457 nan 8.190 nan 0.000 0.471 89 I N 4.032 124.545 120.570 -0.095 0.000 2.493 89 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 89 I C -1.527 174.562 176.117 -0.046 0.000 0.998 89 I CA -2.301 58.954 61.300 -0.074 0.000 1.137 89 I CB 1.960 39.898 38.000 -0.105 0.000 1.310 89 I HN 0.326 nan 8.210 nan 0.000 0.445 90 P HA -0.113 nan 4.420 nan 0.000 0.214 90 P C -0.087 177.204 177.300 -0.016 0.000 1.163 90 P CA 1.599 64.689 63.100 -0.017 0.000 0.883 90 P CB 0.163 31.856 31.700 -0.011 0.000 0.788 91 Q N -1.519 118.267 119.800 -0.023 0.000 2.433 91 Q HA 0.353 4.693 4.340 -0.000 0.000 0.279 91 Q C -0.266 175.708 176.000 -0.043 0.000 1.105 91 Q CA -0.530 55.259 55.803 -0.023 0.000 0.815 91 Q CB 1.304 30.030 28.738 -0.020 0.000 1.403 91 Q HN -0.050 nan 8.270 nan 0.000 0.435 92 E N 0.889 121.066 120.200 -0.038 0.000 2.705 92 E HA 0.081 4.431 4.350 -0.000 0.000 0.272 92 E C -0.683 175.854 176.600 -0.104 0.000 1.528 92 E CA -0.246 56.109 56.400 -0.076 0.000 1.750 92 E CB -0.065 29.619 29.700 -0.027 0.000 1.439 92 E HN 0.564 nan 8.360 nan 0.000 0.449 93 S N -1.806 113.843 115.700 -0.086 0.000 2.652 93 S HA 0.342 4.812 4.470 -0.000 0.000 0.270 93 S C 1.424 175.968 174.600 -0.093 0.000 1.243 93 S CA -0.433 57.722 58.200 -0.076 0.000 0.999 93 S CB 1.702 64.874 63.200 -0.045 0.000 0.973 93 S HN 0.216 nan 8.310 nan 0.000 0.544 94 G N 1.036 109.791 108.800 -0.075 0.000 2.440 94 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 94 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 94 G C 1.430 176.319 174.900 -0.018 0.000 1.154 94 G CA 0.931 45.998 45.100 -0.055 0.000 0.767 94 G HN 0.852 nan 8.290 nan 0.000 0.552 95 R N -0.463 120.029 120.500 -0.013 0.000 2.070 95 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 95 R C 2.646 178.955 176.300 0.015 0.000 1.137 95 R CA 1.573 57.675 56.100 0.003 0.000 0.945 95 R CB -0.346 29.952 30.300 -0.004 0.000 0.845 95 R HN 0.191 nan 8.270 nan 0.000 0.430 96 Q N 0.097 119.897 119.800 0.000 0.000 2.133 96 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 96 Q C 2.113 178.147 176.000 0.056 0.000 0.991 96 Q CA 2.447 58.258 55.803 0.012 0.000 0.867 96 Q CB -0.664 28.060 28.738 -0.024 0.000 0.911 96 Q HN 0.458 nan 8.270 nan 0.000 0.417 97 T N 1.134 115.707 114.554 0.032 0.000 2.674 97 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 97 T C 1.847 176.659 174.700 0.187 0.000 1.039 97 T CA 1.659 63.825 62.100 0.110 0.000 1.150 97 T CB -0.406 68.460 68.868 -0.005 0.000 0.864 97 T HN 0.450 nan 8.240 nan 0.000 0.427 98 A N 1.668 124.559 122.820 0.118 0.000 1.917 98 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 98 A C 2.227 179.868 177.584 0.095 0.000 1.182 98 A CA 1.254 53.356 52.037 0.108 0.000 0.633 98 A CB -0.833 18.210 19.000 0.073 0.000 0.819 98 A HN 0.321 nan 8.150 nan 0.000 0.448 99 L N -1.836 119.443 121.223 0.093 0.000 2.017 99 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 99 L C 2.355 179.303 176.870 0.129 0.000 1.073 99 L CA 1.904 56.794 54.840 0.083 0.000 0.745 99 L CB -1.734 40.371 42.059 0.076 0.000 0.894 99 L HN 0.517 nan 8.230 nan 0.000 0.432 100 F N -0.028 119.940 119.950 0.029 0.000 2.095 100 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 100 F C 2.504 178.327 175.800 0.038 0.000 1.104 100 F CA 1.336 59.361 58.000 0.042 0.000 1.232 100 F CB -0.410 38.629 39.000 0.066 0.000 0.987 100 F HN -0.032 nan 8.300 nan 0.000 0.475 101 L N -0.329 120.910 121.223 0.027 0.000 2.012 101 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 101 L C 2.479 179.275 176.870 -0.124 0.000 1.073 101 L CA 1.651 56.441 54.840 -0.084 0.000 0.748 101 L CB -0.599 41.495 42.059 0.058 0.000 0.891 101 L HN 0.256 nan 8.230 nan 0.000 0.431 102 L N -0.390 120.805 121.223 -0.047 0.000 2.079 102 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 102 L C 2.688 179.505 176.870 -0.088 0.000 1.081 102 L CA 1.410 56.225 54.840 -0.041 0.000 0.752 102 L CB -0.366 41.676 42.059 -0.029 0.000 0.896 102 L HN 0.277 nan 8.230 nan 0.000 0.433 103 K N -0.377 119.951 120.400 -0.120 0.000 2.002 103 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 103 K C 2.037 178.505 176.600 -0.221 0.000 1.048 103 K CA 1.199 57.402 56.287 -0.141 0.000 0.930 103 K CB -0.384 32.053 32.500 -0.105 0.000 0.714 103 K HN 0.062 nan 8.250 nan 0.000 0.438 104 L N 1.259 122.275 121.223 -0.346 0.000 1.990 104 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 104 L C 2.292 178.993 176.870 -0.282 0.000 1.072 104 L CA 1.966 56.585 54.840 -0.369 0.000 0.755 104 L CB -0.666 41.043 42.059 -0.584 0.000 0.889 104 L HN 0.200 nan 8.230 nan 0.000 0.432 105 A N -1.721 120.964 122.820 -0.224 0.000 2.121 105 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 105 A C 2.319 179.837 177.584 -0.109 0.000 1.154 105 A CA 1.394 53.349 52.037 -0.136 0.000 0.679 105 A CB -0.790 18.176 19.000 -0.056 0.000 0.795 105 A HN 0.602 nan 8.150 nan 0.000 0.458 106 S N -1.311 114.305 115.700 -0.140 0.000 2.562 106 S HA 0.087 4.557 4.470 -0.000 0.000 0.221 106 S C 1.607 176.065 174.600 -0.236 0.000 0.975 106 S CA 0.551 58.672 58.200 -0.131 0.000 0.918 106 S CB -0.046 63.093 63.200 -0.102 0.000 0.772 106 S HN 0.646 nan 8.310 nan 0.000 0.531 107 R N -1.195 119.071 120.500 -0.391 0.000 2.320 107 R HA 0.332 4.672 4.340 -0.000 0.000 0.193 107 R C -0.523 175.360 176.300 -0.696 0.000 0.885 107 R CA 0.091 55.758 56.100 -0.722 0.000 1.085 107 R CB 0.307 29.862 30.300 -1.243 0.000 1.253 107 R HN 0.405 nan 8.270 nan 0.000 0.636 108 W N 2.807 124.045 121.300 -0.103 0.000 2.706 108 W HA 0.427 5.087 4.660 -0.000 0.000 0.346 108 W C -2.199 174.302 176.519 -0.030 0.000 1.071 108 W CA -2.615 54.701 57.345 -0.047 0.000 1.206 108 W CB 0.697 30.165 29.460 0.015 0.000 1.413 108 W HN -0.187 nan 8.180 nan 0.000 0.542 109 P HA 0.193 nan 4.420 nan 0.000 0.271 109 P C -0.624 176.849 177.300 0.287 0.000 1.226 109 P CA 0.487 63.713 63.100 0.209 0.000 0.765 109 P CB 0.943 32.751 31.700 0.180 0.000 0.835 110 I N 2.651 123.319 120.570 0.163 0.000 2.439 110 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 110 I C 1.000 177.204 176.117 0.144 0.000 1.021 110 I CA -0.420 60.992 61.300 0.186 0.000 1.091 110 I CB 2.044 40.046 38.000 0.004 0.000 1.242 110 I HN 0.206 nan 8.210 nan 0.000 0.439 111 T N 2.343 117.016 114.554 0.199 0.000 3.004 111 T HA 0.013 4.363 4.350 -0.000 0.000 0.243 111 T C 0.003 174.810 174.700 0.177 0.000 1.020 111 T CA 0.936 63.124 62.100 0.147 0.000 1.145 111 T CB 0.002 68.953 68.868 0.138 0.000 0.876 111 T HN 0.587 nan 8.240 nan 0.000 0.449 112 H N 0.134 119.268 119.070 0.106 0.000 2.782 112 H HA 0.627 5.183 4.556 -0.000 0.000 0.347 112 H C -1.594 173.802 175.328 0.115 0.000 1.038 112 H CA -0.786 55.305 56.048 0.073 0.000 1.255 112 H CB 0.860 30.645 29.762 0.039 0.000 1.623 112 H HN 0.050 nan 8.280 nan 0.000 0.525 113 L N 5.631 126.627 121.223 -0.378 0.000 2.343 113 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 113 L C -1.298 175.331 176.870 -0.401 0.000 0.996 113 L CA -0.758 53.952 54.840 -0.217 0.000 0.831 113 L CB 0.858 42.847 42.059 -0.116 0.000 1.232 113 L HN 0.841 nan 8.230 nan 0.000 0.413 114 H N 2.635 121.529 119.070 -0.293 0.000 2.505 114 H HA 0.612 5.168 4.556 -0.000 0.000 0.338 114 H C -0.442 174.781 175.328 -0.176 0.000 1.057 114 H CA -0.049 55.836 56.048 -0.271 0.000 1.202 114 H CB 1.550 31.271 29.762 -0.067 0.000 1.466 114 H HN 0.686 nan 8.280 nan 0.000 0.499 115 T N 0.907 115.129 114.554 -0.555 0.000 2.804 115 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 115 T C -0.216 174.337 174.700 -0.245 0.000 1.099 115 T CA -0.994 60.848 62.100 -0.431 0.000 1.011 115 T CB 1.471 69.883 68.868 -0.761 0.000 1.291 115 T HN 0.537 nan 8.240 nan 0.000 0.523 116 D N 0.195 120.556 120.400 -0.064 0.000 2.376 116 D HA 0.193 4.833 4.640 -0.000 0.000 0.268 116 D C 0.335 176.761 176.300 0.210 0.000 1.252 116 D CA -0.600 53.473 54.000 0.123 0.000 1.041 116 D CB -0.170 40.735 40.800 0.175 0.000 1.109 116 D HN 0.611 nan 8.370 nan 0.000 0.552 117 N N -1.878 116.938 118.700 0.193 0.000 2.314 117 N HA 0.239 4.979 4.740 -0.000 0.000 0.200 117 N C 0.322 175.911 175.510 0.132 0.000 1.135 117 N CA -0.068 53.062 53.050 0.133 0.000 0.835 117 N CB 0.489 39.016 38.487 0.066 0.000 0.989 117 N HN 0.535 nan 8.380 nan 0.000 0.478 118 G N 0.325 109.282 108.800 0.262 0.000 2.187 118 G HA2 0.101 4.061 3.960 -0.000 0.000 0.239 118 G HA3 0.101 4.061 3.960 -0.000 0.000 0.239 118 G C 1.198 176.136 174.900 0.063 0.000 1.200 118 G CA 0.158 45.368 45.100 0.185 0.000 0.888 118 G HN 0.264 nan 8.290 nan 0.000 0.482 119 A N 3.073 125.884 122.820 -0.014 0.000 1.940 119 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 119 A C 2.415 179.950 177.584 -0.082 0.000 1.190 119 A CA 2.219 54.224 52.037 -0.052 0.000 0.647 119 A CB -0.451 18.519 19.000 -0.049 0.000 0.821 119 A HN 0.876 nan 8.150 nan 0.000 0.457 120 N N -0.800 117.801 118.700 -0.166 0.000 2.166 120 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 120 N C 1.355 176.756 175.510 -0.181 0.000 1.019 120 N CA 1.808 54.714 53.050 -0.240 0.000 0.856 120 N CB -0.769 37.468 38.487 -0.416 0.000 0.993 120 N HN 0.437 nan 8.380 nan 0.000 0.426 121 F N 1.624 121.619 119.950 0.076 0.000 2.293 121 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 121 F C 2.500 178.406 175.800 0.178 0.000 1.089 121 F CA 1.373 59.472 58.000 0.165 0.000 1.377 121 F CB -0.947 38.187 39.000 0.224 0.000 1.051 121 F HN 0.181 nan 8.300 nan 0.000 0.511 122 T N -2.457 112.144 114.554 0.079 0.000 3.129 122 T HA 0.085 4.435 4.350 -0.000 0.000 0.251 122 T C 1.003 175.647 174.700 -0.093 0.000 1.117 122 T CA 0.237 62.169 62.100 -0.280 0.000 1.034 122 T CB -0.903 67.659 68.868 -0.510 0.000 0.968 122 T HN 0.159 nan 8.240 nan 0.000 0.526 123 S N 0.732 116.431 115.700 -0.002 0.000 2.587 123 S HA 0.078 4.548 4.470 -0.000 0.000 0.260 123 S C 1.319 175.940 174.600 0.034 0.000 1.353 123 S CA -0.254 57.946 58.200 0.000 0.000 0.995 123 S CB 0.978 64.176 63.200 -0.003 0.000 0.912 123 S HN 0.267 nan 8.310 nan 0.000 0.568 124 Q N 0.732 120.544 119.800 0.020 0.000 2.083 124 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 124 Q C 1.843 177.875 176.000 0.053 0.000 0.969 124 Q CA 2.133 57.954 55.803 0.031 0.000 0.838 124 Q CB -0.623 28.120 28.738 0.008 0.000 0.900 124 Q HN 0.891 nan 8.270 nan 0.000 0.436 125 E N -0.762 119.464 120.200 0.044 0.000 2.097 125 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 125 E C 1.951 178.605 176.600 0.090 0.000 1.000 125 E CA 1.625 58.056 56.400 0.052 0.000 0.804 125 E CB -0.297 29.423 29.700 0.033 0.000 0.740 125 E HN 0.188 nan 8.360 nan 0.000 0.454 126 V N 1.008 120.989 119.914 0.111 0.000 2.307 126 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 126 V C 2.055 178.261 176.094 0.187 0.000 1.045 126 V CA 1.706 64.103 62.300 0.160 0.000 1.024 126 V CB -0.399 31.549 31.823 0.208 0.000 0.651 126 V HN 0.209 nan 8.190 nan 0.000 0.449 127 K N -0.831 119.680 120.400 0.185 0.000 2.074 127 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 127 K C 2.236 178.975 176.600 0.233 0.000 1.048 127 K CA 1.520 57.929 56.287 0.204 0.000 0.926 127 K CB -0.273 32.323 32.500 0.160 0.000 0.713 127 K HN 0.278 nan 8.250 nan 0.000 0.444 128 M N 0.457 120.176 119.600 0.199 0.000 2.065 128 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 128 M C 2.366 178.886 176.300 0.368 0.000 1.069 128 M CA 1.411 56.866 55.300 0.259 0.000 1.110 128 M CB -0.949 31.743 32.600 0.154 0.000 1.328 128 M HN -0.063 nan 8.290 nan 0.000 0.405 129 V N 0.515 120.579 119.914 0.250 0.000 2.287 129 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 129 V C 2.688 178.941 176.094 0.266 0.000 1.053 129 V CA 1.950 64.395 62.300 0.242 0.000 1.027 129 V CB -1.455 30.457 31.823 0.149 0.000 0.646 129 V HN 0.521 nan 8.190 nan 0.000 0.447 130 A N -0.846 122.109 122.820 0.226 0.000 1.908 130 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 130 A C 1.970 179.673 177.584 0.197 0.000 1.181 130 A CA 2.253 54.396 52.037 0.177 0.000 0.627 130 A CB -0.997 18.100 19.000 0.161 0.000 0.818 130 A HN 0.778 nan 8.150 nan 0.000 0.445 131 W N -0.991 120.382 121.300 0.122 0.000 2.355 131 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 131 W C 2.017 178.613 176.519 0.129 0.000 1.206 131 W CA 1.757 59.168 57.345 0.109 0.000 1.284 131 W CB -0.592 28.936 29.460 0.112 0.000 1.145 131 W HN 0.462 nan 8.180 nan 0.000 0.502 132 W N 0.712 121.943 121.300 -0.116 0.000 2.355 132 W HA -0.159 4.501 4.660 -0.000 0.000 0.309 132 W C 1.994 178.289 176.519 -0.374 0.000 1.206 132 W CA 2.398 59.487 57.345 -0.426 0.000 1.284 132 W CB -0.655 28.787 29.460 -0.029 0.000 1.145 132 W HN -0.163 nan 8.180 nan 0.000 0.502 133 I N 0.680 121.220 120.570 -0.051 0.000 2.761 133 I HA 0.126 4.296 4.170 -0.000 0.000 0.261 133 I C 1.589 177.556 176.117 -0.250 0.000 1.198 133 I CA 1.494 62.685 61.300 -0.181 0.000 1.482 133 I CB -0.716 37.305 38.000 0.034 0.000 1.100 133 I HN 0.201 nan 8.210 nan 0.000 0.445 134 G N 1.687 110.349 108.800 -0.230 0.000 2.452 134 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.275 134 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.275 134 G C -0.150 174.708 174.900 -0.070 0.000 1.131 134 G CA -0.366 44.620 45.100 -0.190 0.000 1.031 134 G HN 0.256 nan 8.290 nan 0.000 0.511 135 I N -0.020 120.541 120.570 -0.016 0.000 2.433 135 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 135 I C 0.557 176.684 176.117 0.017 0.000 1.001 135 I CA -0.877 60.430 61.300 0.011 0.000 1.119 135 I CB 1.937 39.945 38.000 0.013 0.000 1.289 135 I HN 0.303 nan 8.210 nan 0.000 0.438 136 E N 6.616 126.828 120.200 0.021 0.000 2.257 136 E HA 0.124 4.474 4.350 -0.000 0.000 0.278 136 E C -0.831 175.678 176.600 -0.151 0.000 1.049 136 E CA -0.322 56.080 56.400 0.004 0.000 0.876 136 E CB 0.721 30.482 29.700 0.102 0.000 1.035 136 E HN 0.501 nan 8.360 nan 0.000 0.419 137 Q N 2.181 121.874 119.800 -0.178 0.000 2.235 137 Q HA 0.358 4.698 4.340 -0.000 0.000 0.250 137 Q C -1.005 174.668 176.000 -0.546 0.000 0.909 137 Q CA -0.454 55.093 55.803 -0.427 0.000 0.910 137 Q CB 1.996 30.501 28.738 -0.389 0.000 1.223 137 Q HN 0.367 nan 8.270 nan 0.000 0.432 138 S N 1.740 116.987 115.700 -0.755 0.000 2.571 138 S HA 0.597 5.066 4.470 -0.000 0.000 0.284 138 S C -1.406 172.587 174.600 -1.012 0.000 1.128 138 S CA -0.633 57.246 58.200 -0.535 0.000 0.970 138 S CB 0.642 63.937 63.200 0.159 0.000 1.039 138 S HN 0.361 nan 8.310 nan 0.000 0.485 139 F N 1.827 121.599 119.950 -0.297 0.000 2.467 139 F HA 0.669 5.196 4.527 -0.000 0.000 0.336 139 F C 1.179 176.787 175.800 -0.320 0.000 1.123 139 F CA -0.055 57.732 58.000 -0.355 0.000 0.964 139 F CB 1.140 40.059 39.000 -0.134 0.000 1.136 139 F HN 0.894 nan 8.300 nan 0.000 0.447 140 G N 1.224 109.898 108.800 -0.211 0.000 2.594 140 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.297 140 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.297 140 G C -0.301 174.549 174.900 -0.083 0.000 1.273 140 G CA -0.371 44.731 45.100 0.003 0.000 0.974 140 G HN 1.140 nan 8.290 nan 0.000 0.552 141 V N 0.145 120.155 119.914 0.160 0.000 2.872 141 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 141 V C -1.059 175.077 176.094 0.069 0.000 1.072 141 V CA -0.515 61.882 62.300 0.161 0.000 1.148 141 V CB 0.607 32.541 31.823 0.187 0.000 0.954 141 V HN 0.919 nan 8.190 nan 0.000 0.490 142 P HA 0.486 nan 4.420 nan 0.000 0.290 142 P C -1.540 175.729 177.300 -0.051 0.000 1.275 142 P CA -0.503 62.642 63.100 0.075 0.000 0.841 142 P CB 0.830 32.563 31.700 0.054 0.000 1.042 143 Y N 0.091 120.382 120.300 -0.014 0.000 2.352 143 Y HA 0.244 4.794 4.550 -0.000 0.000 0.326 143 Y C 1.405 177.222 175.900 -0.140 0.000 1.166 143 Y CA -0.443 57.552 58.100 -0.175 0.000 1.182 143 Y CB 0.498 38.894 38.460 -0.107 0.000 1.216 143 Y HN 0.281 nan 8.280 nan 0.000 0.474 144 N N 3.030 121.699 118.700 -0.052 0.000 2.329 144 N HA 0.029 4.769 4.740 -0.000 0.000 0.237 144 N C -2.534 172.970 175.510 -0.011 0.000 1.258 144 N CA -0.867 52.150 53.050 -0.056 0.000 0.866 144 N CB 0.051 38.469 38.487 -0.116 0.000 1.102 144 N HN 0.303 nan 8.380 nan 0.000 0.440 145 P HA 0.125 nan 4.420 nan 0.000 0.272 145 P C 0.120 177.400 177.300 -0.033 0.000 1.223 145 P CA 0.503 63.591 63.100 -0.019 0.000 0.784 145 P CB 0.151 31.837 31.700 -0.022 0.000 0.923 146 Q N -0.060 119.719 119.800 -0.034 0.000 2.461 146 Q HA -0.252 4.088 4.340 -0.000 0.000 0.264 146 Q C 0.628 176.597 176.000 -0.051 0.000 1.085 146 Q CA 1.920 57.697 55.803 -0.043 0.000 1.006 146 Q CB -3.341 25.373 28.738 -0.041 0.000 1.437 146 Q HN 0.714 nan 8.270 nan 0.000 0.514 147 S N -2.844 112.827 115.700 -0.048 0.000 2.820 147 S HA 0.344 4.814 4.470 -0.000 0.000 0.265 147 S C 0.362 174.937 174.600 -0.042 0.000 1.043 147 S CA 0.703 58.876 58.200 -0.046 0.000 1.245 147 S CB 0.395 63.566 63.200 -0.049 0.000 1.187 147 S HN 1.372 nan 8.310 nan 0.000 0.673 148 Q N 2.043 121.782 119.800 -0.101 0.000 2.289 148 Q HA 0.489 4.829 4.340 -0.000 0.000 0.273 148 Q C 1.066 176.881 176.000 -0.308 0.000 1.029 148 Q CA 1.503 57.105 55.803 -0.336 0.000 0.896 148 Q CB -0.014 28.546 28.738 -0.297 0.000 1.182 148 Q HN 0.982 nan 8.270 nan 0.000 0.385 149 G N 2.611 111.169 108.800 -0.403 0.000 2.176 149 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 149 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 149 G C 0.455 175.305 174.900 -0.083 0.000 1.024 149 G CA 0.197 45.170 45.100 -0.213 0.000 0.755 149 G HN 0.585 nan 8.290 nan 0.000 0.507 150 V N -0.002 119.883 119.914 -0.048 0.000 2.307 150 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 150 V C 2.954 179.064 176.094 0.027 0.000 1.045 150 V CA 2.316 64.610 62.300 -0.010 0.000 1.024 150 V CB -0.695 31.116 31.823 -0.020 0.000 0.651 150 V HN 0.470 nan 8.190 nan 0.000 0.449 151 V N 0.012 119.954 119.914 0.046 0.000 2.255 151 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 151 V C 2.418 178.551 176.094 0.065 0.000 1.051 151 V CA 2.253 64.596 62.300 0.071 0.000 1.018 151 V CB -1.072 30.803 31.823 0.086 0.000 0.641 151 V HN 0.493 nan 8.190 nan 0.000 0.445 152 E N 0.975 121.201 120.200 0.043 0.000 2.097 152 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 152 E C 2.285 178.908 176.600 0.038 0.000 1.000 152 E CA 1.791 58.212 56.400 0.035 0.000 0.804 152 E CB -0.745 28.957 29.700 0.004 0.000 0.740 152 E HN 0.618 nan 8.360 nan 0.000 0.454 153 A N 0.615 123.458 122.820 0.037 0.000 1.877 153 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 153 A C 2.122 179.810 177.584 0.173 0.000 1.186 153 A CA 1.734 53.813 52.037 0.069 0.000 0.620 153 A CB -0.403 18.661 19.000 0.106 0.000 0.822 153 A HN 0.140 nan 8.150 nan 0.000 0.443 154 M N 0.003 119.711 119.600 0.180 0.000 2.159 154 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 154 M C 1.714 178.084 176.300 0.116 0.000 1.063 154 M CA 1.214 56.622 55.300 0.180 0.000 1.110 154 M CB -1.620 31.038 32.600 0.096 0.000 1.374 154 M HN 0.418 nan 8.290 nan 0.000 0.411 155 N N 0.227 118.978 118.700 0.086 0.000 2.037 155 N HA -0.235 4.505 4.740 -0.000 0.000 0.196 155 N C 1.608 177.142 175.510 0.040 0.000 1.034 155 N CA 1.902 54.988 53.050 0.059 0.000 0.861 155 N CB -0.883 37.640 38.487 0.060 0.000 1.039 155 N HN 0.546 nan 8.380 nan 0.000 0.427 156 H N 0.421 119.448 119.070 -0.071 0.000 2.267 156 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 156 H C 1.939 177.175 175.328 -0.154 0.000 1.080 156 H CA 1.989 57.947 56.048 -0.150 0.000 1.278 156 H CB -0.309 29.293 29.762 -0.266 0.000 1.365 156 H HN 0.351 nan 8.280 nan 0.000 0.489 157 H N -0.529 118.479 119.070 -0.103 0.000 2.387 157 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 157 H C 2.412 177.650 175.328 -0.151 0.000 1.099 157 H CA 1.377 57.327 56.048 -0.163 0.000 1.315 157 H CB -0.409 29.324 29.762 -0.048 0.000 1.380 157 H HN 0.369 nan 8.280 nan 0.000 0.513 158 L N 1.528 122.762 121.223 0.019 0.000 2.046 158 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 158 L C 2.159 178.999 176.870 -0.049 0.000 1.077 158 L CA 1.679 56.513 54.840 -0.009 0.000 0.747 158 L CB -0.346 41.718 42.059 0.009 0.000 0.896 158 L HN -0.036 nan 8.230 nan 0.000 0.432 159 K N -0.677 119.673 120.400 -0.084 0.000 2.057 159 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 159 K C 1.962 178.485 176.600 -0.129 0.000 1.049 159 K CA 1.332 57.563 56.287 -0.093 0.000 0.931 159 K CB -0.220 32.227 32.500 -0.089 0.000 0.714 159 K HN 0.315 nan 8.250 nan 0.000 0.440 160 N N 0.935 119.506 118.700 -0.215 0.000 2.104 160 N HA -0.199 4.540 4.740 -0.000 0.000 0.190 160 N C 1.807 177.246 175.510 -0.118 0.000 1.024 160 N CA 1.256 54.191 53.050 -0.191 0.000 0.853 160 N CB -0.198 38.140 38.487 -0.249 0.000 1.008 160 N HN 0.137 nan 8.380 nan 0.000 0.424 161 Q N 0.847 120.595 119.800 -0.086 0.000 2.046 161 Q HA 0.081 4.421 4.340 -0.000 0.000 0.200 161 Q C 2.005 177.967 176.000 -0.064 0.000 0.975 161 Q CA 1.168 56.932 55.803 -0.065 0.000 0.836 161 Q CB -0.421 28.302 28.738 -0.025 0.000 0.896 161 Q HN 0.431 nan 8.270 nan 0.000 0.428 162 I N -0.080 120.462 120.570 -0.047 0.000 2.264 162 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 162 I C 2.415 178.502 176.117 -0.050 0.000 1.111 162 I CA 1.397 62.678 61.300 -0.032 0.000 1.382 162 I CB -0.508 37.478 38.000 -0.023 0.000 1.060 162 I HN 0.247 nan 8.210 nan 0.000 0.418 163 S N 0.852 116.510 115.700 -0.070 0.000 2.356 163 S HA -0.173 4.296 4.470 -0.000 0.000 0.223 163 S C 2.174 176.709 174.600 -0.107 0.000 1.032 163 S CA 1.253 59.408 58.200 -0.074 0.000 1.005 163 S CB -0.157 62.999 63.200 -0.074 0.000 0.867 163 S HN 0.338 nan 8.310 nan 0.000 0.449 164 R N 0.758 121.149 120.500 -0.182 0.000 2.127 164 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 164 R C 1.987 178.095 176.300 -0.320 0.000 1.134 164 R CA 1.677 57.552 56.100 -0.375 0.000 0.975 164 R CB -0.466 29.457 30.300 -0.629 0.000 0.865 164 R HN 0.705 nan 8.270 nan 0.000 0.447 165 I N -2.425 118.060 120.570 -0.142 0.000 3.936 165 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 165 I C 1.525 177.644 176.117 0.002 0.000 1.509 165 I CA -0.360 60.933 61.300 -0.011 0.000 1.126 165 I CB 0.418 38.447 38.000 0.048 0.000 1.115 165 I HN -0.193 nan 8.210 nan 0.000 0.424 166 R N 3.485 123.974 120.500 -0.018 0.000 2.094 166 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 166 R C 1.508 177.811 176.300 0.005 0.000 1.137 166 R CA 2.526 58.621 56.100 -0.008 0.000 0.943 166 R CB -0.545 29.746 30.300 -0.014 0.000 0.850 166 R HN 0.811 nan 8.270 nan 0.000 0.433 167 E N 0.001 120.207 120.200 0.010 0.000 2.320 167 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 167 E C 0.796 177.404 176.600 0.014 0.000 1.100 167 E CA -0.009 56.398 56.400 0.011 0.000 1.009 167 E CB 0.085 29.792 29.700 0.012 0.000 1.145 167 E HN 0.375 nan 8.360 nan 0.000 0.454 168 Q N 0.260 120.070 119.800 0.016 0.000 2.396 168 Q HA 0.262 4.602 4.340 -0.000 0.000 0.209 168 Q C 0.194 176.201 176.000 0.011 0.000 0.906 168 Q CA 0.418 56.229 55.803 0.013 0.000 0.927 168 Q CB 1.027 29.776 28.738 0.017 0.000 1.069 168 Q HN 0.402 nan 8.270 nan 0.000 0.523 169 A N -0.262 122.566 122.820 0.012 0.000 2.587 169 A HA 0.439 4.759 4.320 -0.000 0.000 0.293 169 A C -0.468 177.122 177.584 0.010 0.000 1.087 169 A CA -0.729 51.315 52.037 0.012 0.000 0.692 169 A CB 1.138 20.148 19.000 0.016 0.000 1.291 169 A HN -0.072 nan 8.150 nan 0.000 0.407 170 N N 0.311 119.016 118.700 0.009 0.000 2.178 170 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 170 N C 1.073 176.588 175.510 0.008 0.000 1.048 170 N CA 1.937 54.991 53.050 0.007 0.000 0.855 170 N CB -0.594 37.897 38.487 0.006 0.000 1.028 170 N HN 0.919 nan 8.380 nan 0.000 0.441 171 T N -0.379 114.180 114.554 0.009 0.000 2.926 171 T HA 0.206 4.556 4.350 -0.000 0.000 0.307 171 T C 1.713 176.419 174.700 0.010 0.000 1.059 171 T CA -0.275 61.830 62.100 0.009 0.000 1.122 171 T CB 0.699 69.572 68.868 0.009 0.000 0.972 171 T HN 0.053 nan 8.240 nan 0.000 0.545 172 I N 0.973 121.548 120.570 0.008 0.000 2.439 172 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 172 I C 2.498 178.620 176.117 0.009 0.000 1.139 172 I CA 0.913 62.217 61.300 0.008 0.000 1.438 172 I CB -0.339 37.664 38.000 0.005 0.000 1.085 172 I HN 0.733 nan 8.210 nan 0.000 0.427 173 E N 0.566 120.771 120.200 0.008 0.000 2.086 173 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 173 E C 2.092 178.705 176.600 0.021 0.000 1.012 173 E CA 2.162 58.569 56.400 0.012 0.000 0.812 173 E CB -0.359 29.347 29.700 0.011 0.000 0.743 173 E HN 0.358 nan 8.360 nan 0.000 0.453 174 T N 0.136 114.703 114.554 0.021 0.000 2.809 174 T HA -0.052 4.298 4.350 -0.000 0.000 0.260 174 T C 1.796 176.516 174.700 0.033 0.000 1.039 174 T CA 0.650 62.766 62.100 0.027 0.000 1.141 174 T CB -0.210 68.670 68.868 0.021 0.000 0.869 174 T HN 0.013 nan 8.240 nan 0.000 0.437 175 I N 1.373 121.960 120.570 0.028 0.000 2.286 175 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 175 I C 2.271 178.411 176.117 0.039 0.000 1.115 175 I CA 0.851 62.170 61.300 0.032 0.000 1.392 175 I CB -0.463 37.549 38.000 0.020 0.000 1.065 175 I HN 0.028 nan 8.210 nan 0.000 0.418 176 V N 0.533 120.467 119.914 0.033 0.000 2.233 176 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 176 V C 2.502 178.633 176.094 0.062 0.000 1.050 176 V CA 2.193 64.515 62.300 0.036 0.000 1.010 176 V CB -0.742 31.094 31.823 0.022 0.000 0.637 176 V HN 0.375 nan 8.190 nan 0.000 0.444 177 L N -1.252 120.013 121.223 0.070 0.000 2.079 177 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 177 L C 2.527 179.470 176.870 0.121 0.000 1.081 177 L CA 1.798 56.696 54.840 0.097 0.000 0.752 177 L CB -0.553 41.557 42.059 0.084 0.000 0.896 177 L HN 0.342 nan 8.230 nan 0.000 0.433 178 M N -0.611 119.053 119.600 0.107 0.000 2.099 178 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 178 M C 2.587 178.997 176.300 0.184 0.000 1.067 178 M CA 1.868 57.255 55.300 0.145 0.000 1.124 178 M CB -0.480 32.187 32.600 0.112 0.000 1.353 178 M HN 0.304 nan 8.290 nan 0.000 0.410 179 A N -0.079 122.813 122.820 0.120 0.000 1.908 179 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 179 A C 2.246 179.883 177.584 0.088 0.000 1.181 179 A CA 1.817 53.910 52.037 0.093 0.000 0.627 179 A CB -1.139 17.888 19.000 0.045 0.000 0.818 179 A HN 0.300 nan 8.150 nan 0.000 0.445 180 V N -0.320 119.648 119.914 0.090 0.000 2.332 180 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 180 V C 2.485 178.637 176.094 0.097 0.000 1.055 180 V CA 2.647 64.983 62.300 0.059 0.000 1.038 180 V CB -1.059 30.809 31.823 0.074 0.000 0.651 180 V HN 0.881 nan 8.190 nan 0.000 0.450 181 H N -0.468 118.667 119.070 0.109 0.000 2.319 181 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 181 H C 2.257 177.694 175.328 0.181 0.000 1.092 181 H CA 2.538 58.698 56.048 0.186 0.000 1.302 181 H CB -0.552 29.282 29.762 0.121 0.000 1.373 181 H HN 0.454 nan 8.280 nan 0.000 0.497 182 C N 0.344 119.695 119.300 0.085 0.000 2.432 182 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 182 C C 2.875 177.843 174.990 -0.037 0.000 1.249 182 C CA 1.300 60.332 59.018 0.024 0.000 1.725 182 C CB -0.976 26.849 27.740 0.142 0.000 2.028 182 C HN 0.650 nan 8.230 nan 0.000 0.477 183 M N 0.807 120.382 119.600 -0.042 0.000 2.296 183 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 183 M C 1.465 177.659 176.300 -0.177 0.000 1.064 183 M CA 1.273 56.514 55.300 -0.098 0.000 1.109 183 M CB -0.515 32.024 32.600 -0.103 0.000 1.396 183 M HN 0.464 nan 8.290 nan 0.000 0.430 184 N N -0.633 117.932 118.700 -0.224 0.000 2.409 184 N HA 0.078 4.818 4.740 -0.000 0.000 0.174 184 N C 0.922 176.107 175.510 -0.542 0.000 1.037 184 N CA 0.998 53.802 53.050 -0.410 0.000 0.898 184 N CB 0.279 38.433 38.487 -0.554 0.000 1.010 184 N HN 0.269 nan 8.380 nan 0.000 0.445 185 F N -0.013 119.796 119.950 -0.235 0.000 2.789 185 F HA 0.323 4.850 4.527 -0.000 0.000 0.320 185 F C 1.342 177.008 175.800 -0.223 0.000 1.079 185 F CA 0.041 57.890 58.000 -0.251 0.000 1.205 185 F CB 0.752 39.489 39.000 -0.439 0.000 1.046 185 F HN -0.236 nan 8.300 nan 0.000 0.586 186 K N 1.036 121.405 120.400 -0.052 0.000 2.374 186 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 186 K C 0.128 176.752 176.600 0.040 0.000 1.040 186 K CA 0.083 56.359 56.287 -0.018 0.000 1.085 186 K CB 0.585 33.068 32.500 -0.029 0.000 0.873 186 K HN 0.303 nan 8.250 nan 0.000 0.539 187 R N 0.371 120.882 120.500 0.018 0.000 2.750 187 R HA 0.589 4.929 4.340 -0.000 0.000 0.281 187 R C -0.766 175.571 176.300 0.060 0.000 0.972 187 R CA -0.925 55.209 56.100 0.057 0.000 0.912 187 R CB 2.019 32.349 30.300 0.050 0.000 1.187 187 R HN -0.107 nan 8.270 nan 0.000 0.464 188 R N 1.222 121.764 120.500 0.070 0.000 2.651 188 R HA 0.733 5.073 4.340 -0.000 0.000 0.278 188 R C -1.143 175.099 176.300 -0.096 0.000 1.010 188 R CA -0.155 55.935 56.100 -0.017 0.000 0.896 188 R CB 2.244 32.493 30.300 -0.085 0.000 1.211 188 R HN 0.962 nan 8.270 nan 0.000 0.456 189 G N 0.694 109.287 108.800 -0.346 0.000 2.399 189 G HA2 0.451 4.411 3.960 -0.000 0.000 0.256 189 G HA3 0.451 4.411 3.960 -0.000 0.000 0.256 189 G C 0.025 174.496 174.900 -0.716 0.000 1.236 189 G CA -0.065 44.709 45.100 -0.543 0.000 0.914 189 G HN 1.357 nan 8.290 nan 0.000 0.482 190 G N -0.475 107.919 108.800 -0.677 0.000 2.601 190 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.252 190 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.252 190 G C 1.515 176.298 174.900 -0.195 0.000 1.294 190 G CA 1.344 46.231 45.100 -0.354 0.000 0.912 190 G HN 2.121 nan 8.290 nan 0.000 0.574 191 I N -1.522 118.972 120.570 -0.127 0.000 2.068 191 I HA -0.033 4.137 4.170 -0.000 0.000 0.238 191 I C 2.204 178.271 176.117 -0.083 0.000 1.046 191 I CA 2.805 64.053 61.300 -0.086 0.000 1.306 191 I CB -0.865 37.096 38.000 -0.066 0.000 1.023 191 I HN 0.989 nan 8.210 nan 0.000 0.399 192 G N -0.543 108.202 108.800 -0.091 0.000 3.337 192 G HA2 0.136 4.096 3.960 -0.000 0.000 0.246 192 G HA3 0.136 4.096 3.960 -0.000 0.000 0.246 192 G C -0.074 174.771 174.900 -0.092 0.000 1.131 192 G CA 0.275 45.330 45.100 -0.075 0.000 0.773 192 G HN 0.561 nan 8.290 nan 0.000 0.544 193 D N 0.188 120.510 120.400 -0.129 0.000 2.697 193 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 193 D C 0.717 176.915 176.300 -0.172 0.000 1.152 193 D CA 0.977 54.886 54.000 -0.152 0.000 0.666 193 D CB -1.055 39.688 40.800 -0.095 0.000 1.037 193 D HN 0.629 nan 8.370 nan 0.000 0.423 194 M N -2.537 116.959 119.600 -0.172 0.000 2.777 194 M HA 0.587 5.067 4.480 -0.000 0.000 0.307 194 M C 0.565 176.789 176.300 -0.125 0.000 1.228 194 M CA -0.976 54.229 55.300 -0.157 0.000 0.871 194 M CB 1.645 34.174 32.600 -0.118 0.000 1.721 194 M HN -0.022 nan 8.290 nan 0.000 0.487 195 T N -2.499 111.986 114.554 -0.115 0.000 2.904 195 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 195 T C -2.241 172.411 174.700 -0.080 0.000 1.018 195 T CA -1.437 60.609 62.100 -0.089 0.000 1.075 195 T CB 0.597 69.385 68.868 -0.133 0.000 0.986 195 T HN 0.448 nan 8.240 nan 0.000 0.523 196 P HA -0.168 nan 4.420 nan 0.000 0.217 196 P C 1.913 179.216 177.300 0.004 0.000 1.151 196 P CA 1.164 64.252 63.100 -0.020 0.000 0.849 196 P CB -0.065 31.596 31.700 -0.064 0.000 0.787 197 S N -0.618 115.017 115.700 -0.108 0.000 2.351 197 S HA -0.232 4.238 4.470 -0.000 0.000 0.220 197 S C 1.861 176.361 174.600 -0.167 0.000 1.035 197 S CA 1.590 59.685 58.200 -0.175 0.000 1.031 197 S CB -0.869 61.937 63.200 -0.656 0.000 0.928 197 S HN 0.162 nan 8.310 nan 0.000 0.433 198 E N 0.432 120.550 120.200 -0.137 0.000 2.086 198 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 198 E C 2.476 179.021 176.600 -0.093 0.000 1.012 198 E CA 1.308 57.656 56.400 -0.086 0.000 0.812 198 E CB -0.222 29.431 29.700 -0.078 0.000 0.743 198 E HN 0.418 nan 8.360 nan 0.000 0.453 199 R N 0.407 120.850 120.500 -0.096 0.000 2.073 199 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 199 R C 2.503 178.728 176.300 -0.125 0.000 1.134 199 R CA 1.164 57.212 56.100 -0.086 0.000 0.952 199 R CB -0.292 29.973 30.300 -0.058 0.000 0.850 199 R HN 0.133 nan 8.270 nan 0.000 0.433 200 L N 0.906 122.003 121.223 -0.210 0.000 1.994 200 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 200 L C 1.979 178.663 176.870 -0.310 0.000 1.071 200 L CA 1.673 56.276 54.840 -0.395 0.000 0.745 200 L CB -0.511 41.066 42.059 -0.802 0.000 0.892 200 L HN 0.139 nan 8.230 nan 0.000 0.431 201 I N 0.315 120.749 120.570 -0.226 0.000 2.163 201 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 201 I C 2.374 178.453 176.117 -0.063 0.000 1.085 201 I CA 1.874 63.119 61.300 -0.093 0.000 1.347 201 I CB -0.694 37.289 38.000 -0.028 0.000 1.044 201 I HN 0.510 nan 8.210 nan 0.000 0.408 202 N N 0.215 118.874 118.700 -0.068 0.000 2.120 202 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 202 N C 1.891 177.374 175.510 -0.045 0.000 1.024 202 N CA 1.621 54.643 53.050 -0.046 0.000 0.852 202 N CB -0.116 38.344 38.487 -0.046 0.000 1.003 202 N HN 0.240 nan 8.380 nan 0.000 0.424 203 M N -0.288 119.275 119.600 -0.062 0.000 2.159 203 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 203 M C 1.882 178.162 176.300 -0.034 0.000 1.063 203 M CA 1.175 56.449 55.300 -0.044 0.000 1.110 203 M CB -0.264 32.313 32.600 -0.039 0.000 1.374 203 M HN 0.245 nan 8.290 nan 0.000 0.411 204 I N -0.166 120.375 120.570 -0.048 0.000 2.315 204 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 204 I C 2.040 178.157 176.117 0.000 0.000 1.117 204 I CA 1.357 62.650 61.300 -0.012 0.000 1.404 204 I CB -0.540 37.467 38.000 0.010 0.000 1.071 204 I HN 0.350 nan 8.210 nan 0.000 0.419 205 T N -1.433 113.118 114.554 -0.006 0.000 3.023 205 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 205 T C 1.507 176.203 174.700 -0.005 0.000 1.093 205 T CA 0.904 63.003 62.100 -0.002 0.000 1.129 205 T CB -0.388 68.479 68.868 -0.003 0.000 0.899 205 T HN 0.220 nan 8.240 nan 0.000 0.491 206 T N 2.119 116.667 114.554 -0.010 0.000 3.439 206 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 206 T C 0.334 175.029 174.700 -0.007 0.000 1.108 206 T CA 0.355 62.449 62.100 -0.010 0.000 0.982 206 T CB -0.145 68.714 68.868 -0.015 0.000 1.024 206 T HN 0.282 nan 8.240 nan 0.000 0.573 207 E N 0.000 120.198 120.200 -0.003 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.702 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440