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 3q09_1_F DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.671 176.600 0.118 0.000 0.988 8 K CA 0.000 56.330 56.287 0.071 0.000 0.838 8 K CB 0.000 32.528 32.500 0.046 0.000 1.064 9 I N 3.014 123.632 120.570 0.081 0.000 2.500 9 I HA 0.216 4.385 4.170 -0.003 0.000 0.286 9 I C -1.008 175.126 176.117 0.028 0.000 1.063 9 I CA -0.438 60.904 61.300 0.071 0.000 1.062 9 I CB 1.976 39.979 38.000 0.005 0.000 1.223 9 I HN 0.446 nan 8.210 nan 0.000 0.435 10 E N 5.936 126.159 120.200 0.038 0.000 2.166 10 E HA 0.358 4.706 4.350 -0.003 0.000 0.275 10 E C 0.484 177.082 176.600 -0.003 0.000 0.941 10 E CA -0.778 55.632 56.400 0.016 0.000 0.784 10 E CB 2.397 32.114 29.700 0.028 0.000 1.115 10 E HN 0.496 nan 8.360 nan 0.000 0.399 11 R N 3.032 123.520 120.500 -0.020 0.000 2.133 11 R HA -0.224 4.114 4.340 -0.003 0.000 0.245 11 R C 1.968 178.257 176.300 -0.018 0.000 1.137 11 R CA 2.424 58.505 56.100 -0.031 0.000 0.947 11 R CB -0.707 29.575 30.300 -0.031 0.000 0.865 11 R HN 0.762 nan 8.270 nan 0.000 0.437 12 G N -1.021 107.777 108.800 -0.003 0.000 2.440 12 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.218 12 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.218 12 G C 1.290 176.198 174.900 0.013 0.000 1.154 12 G CA 1.393 46.497 45.100 0.006 0.000 0.767 12 G HN 0.487 nan 8.290 nan 0.000 0.552 13 T N 0.863 115.432 114.554 0.025 0.000 2.698 13 T HA 0.023 4.372 4.350 -0.003 0.000 0.260 13 T C 2.325 177.055 174.700 0.050 0.000 1.044 13 T CA 0.792 62.920 62.100 0.047 0.000 1.149 13 T CB -0.239 68.675 68.868 0.076 0.000 0.864 13 T HN 0.171 nan 8.240 nan 0.000 0.419 14 I N 0.907 121.495 120.570 0.031 0.000 2.264 14 I HA -0.103 4.065 4.170 -0.003 0.000 0.248 14 I C 1.751 177.839 176.117 -0.049 0.000 1.111 14 I CA 1.353 62.633 61.300 -0.032 0.000 1.382 14 I CB -0.078 37.808 38.000 -0.190 0.000 1.060 14 I HN 0.222 nan 8.210 nan 0.000 0.418 15 L N -0.355 120.841 121.223 -0.045 0.000 2.610 15 L HA -0.074 4.264 4.340 -0.003 0.000 0.232 15 L C 1.722 178.564 176.870 -0.048 0.000 1.149 15 L CA 0.588 55.395 54.840 -0.055 0.000 0.872 15 L CB -0.391 41.637 42.059 -0.052 0.000 0.992 15 L HN 0.167 nan 8.230 nan 0.000 0.447 16 T N -1.814 112.728 114.554 -0.019 0.000 2.985 16 T HA 0.120 4.468 4.350 -0.003 0.000 0.254 16 T C 0.686 175.386 174.700 0.001 0.000 1.021 16 T CA 0.023 62.119 62.100 -0.007 0.000 0.957 16 T CB 0.398 69.273 68.868 0.010 0.000 1.047 16 T HN 0.213 nan 8.240 nan 0.000 0.511 17 Q N 2.230 122.040 119.800 0.016 0.000 2.245 17 Q HA 0.339 4.677 4.340 -0.003 0.000 0.256 17 Q C -2.606 173.405 176.000 0.018 0.000 0.942 17 Q CA -2.330 53.498 55.803 0.042 0.000 0.896 17 Q CB 1.545 30.355 28.738 0.120 0.000 1.272 17 Q HN 0.139 nan 8.270 nan 0.000 0.442 18 P HA 0.048 nan 4.420 nan 0.000 0.275 18 P C 0.127 177.421 177.300 -0.011 0.000 1.228 18 P CA 0.341 63.429 63.100 -0.020 0.000 0.786 18 P CB 0.621 32.305 31.700 -0.026 0.000 0.927 19 G N 0.611 109.370 108.800 -0.069 0.000 2.171 19 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.238 19 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.238 19 G C -0.319 174.505 174.900 -0.126 0.000 1.039 19 G CA -0.340 44.690 45.100 -0.117 0.000 0.759 19 G HN 0.492 nan 8.290 nan 0.000 0.501 20 V N 0.549 120.385 119.914 -0.130 0.000 2.435 20 V HA 0.671 4.789 4.120 -0.003 0.000 0.290 20 V C 0.352 176.370 176.094 -0.127 0.000 1.030 20 V CA -0.902 61.361 62.300 -0.060 0.000 0.881 20 V CB 1.287 33.102 31.823 -0.014 0.000 0.983 20 V HN 0.232 nan 8.190 nan 0.000 0.445 21 F N 2.608 122.621 119.950 0.105 0.000 2.438 21 F HA 0.588 5.112 4.527 -0.005 0.000 0.356 21 F C 1.063 176.890 175.800 0.045 0.000 1.099 21 F CA 0.040 58.099 58.000 0.099 0.000 1.185 21 F CB 1.092 40.126 39.000 0.055 0.000 1.115 21 F HN 0.551 nan 8.300 nan 0.000 0.526 22 G N 2.392 111.273 108.800 0.135 0.000 2.372 22 G HA2 0.572 4.530 3.960 -0.003 0.000 0.323 22 G HA3 0.572 4.530 3.960 -0.003 0.000 0.323 22 G C -1.630 173.198 174.900 -0.119 0.000 1.152 22 G CA -0.582 44.349 45.100 -0.283 0.000 0.906 22 G HN 0.481 nan 8.290 nan 0.000 0.460 23 V N 2.963 122.761 119.914 -0.194 0.000 2.419 23 V HA 0.368 4.486 4.120 -0.003 0.000 0.287 23 V C -0.963 175.083 176.094 -0.079 0.000 1.017 23 V CA -0.665 61.621 62.300 -0.024 0.000 0.844 23 V CB 0.781 32.613 31.823 0.015 0.000 1.011 23 V HN 0.636 nan 8.190 nan 0.000 0.429 24 F N 2.452 122.428 119.950 0.043 0.000 2.410 24 F HA 0.640 5.166 4.527 -0.002 0.000 0.349 24 F C 0.732 176.630 175.800 0.163 0.000 1.117 24 F CA -0.378 57.721 58.000 0.166 0.000 1.104 24 F CB 1.927 40.997 39.000 0.116 0.000 1.122 24 F HN 0.347 nan 8.300 nan 0.000 0.483 25 T N 3.728 118.538 114.554 0.427 0.000 2.890 25 T HA 0.422 4.771 4.350 -0.003 0.000 0.295 25 T C -0.410 174.491 174.700 0.335 0.000 0.993 25 T CA -0.762 61.498 62.100 0.267 0.000 0.979 25 T CB 1.132 70.138 68.868 0.230 0.000 0.967 25 T HN 0.206 nan 8.240 nan 0.000 0.441 26 M N 3.705 123.374 119.600 0.116 0.000 2.084 26 M HA 0.512 4.990 4.480 -0.003 0.000 0.351 26 M C -0.862 175.380 176.300 -0.097 0.000 1.240 26 M CA -0.680 54.676 55.300 0.093 0.000 1.083 26 M CB -0.405 32.200 32.600 0.007 0.000 1.593 26 M HN 0.505 nan 8.290 nan 0.000 0.463 27 F N 1.945 121.738 119.950 -0.262 0.000 2.470 27 F HA 0.618 5.143 4.527 -0.003 0.000 0.329 27 F C 0.328 175.878 175.800 -0.417 0.000 1.072 27 F CA -0.727 57.043 58.000 -0.384 0.000 0.989 27 F CB 1.503 40.009 39.000 -0.823 0.000 1.193 27 F HN 0.328 nan 8.300 nan 0.000 0.481 28 K N 3.702 124.125 120.400 0.038 0.000 2.545 28 K HA 0.449 4.767 4.320 -0.003 0.000 0.252 28 K C -1.400 175.250 176.600 0.083 0.000 0.948 28 K CA -0.561 55.707 56.287 -0.032 0.000 0.827 28 K CB 1.101 33.451 32.500 -0.250 0.000 1.128 28 K HN 0.649 nan 8.250 nan 0.000 0.429 29 L N 4.547 125.809 121.223 0.066 0.000 2.499 29 L HA 0.145 4.483 4.340 -0.003 0.000 0.273 29 L C 0.862 177.803 176.870 0.118 0.000 1.195 29 L CA 0.188 55.051 54.840 0.037 0.000 0.882 29 L CB 0.219 42.204 42.059 -0.124 0.000 1.133 29 L HN 0.502 nan 8.230 nan 0.000 0.483 30 R N 4.139 124.739 120.500 0.167 0.000 2.582 30 R HA 0.129 4.468 4.340 -0.003 0.000 0.271 30 R C -1.398 175.033 176.300 0.219 0.000 1.078 30 R CA -1.565 54.644 56.100 0.182 0.000 1.127 30 R CB 0.403 30.808 30.300 0.175 0.000 1.038 30 R HN 0.360 nan 8.270 nan 0.000 0.500 31 P HA -0.235 nan 4.420 nan 0.000 0.218 31 P C 0.346 177.742 177.300 0.160 0.000 1.154 31 P CA 1.524 64.713 63.100 0.150 0.000 0.872 31 P CB 0.047 31.809 31.700 0.103 0.000 0.790 32 D N -2.167 118.326 120.400 0.155 0.000 2.338 32 D HA -0.151 4.488 4.640 -0.003 0.000 0.239 32 D C 1.627 178.025 176.300 0.163 0.000 1.095 32 D CA 0.027 54.103 54.000 0.126 0.000 0.888 32 D CB -1.037 39.820 40.800 0.094 0.000 0.899 32 D HN 0.420 nan 8.370 nan 0.000 0.525 33 W N 2.430 123.758 121.300 0.048 0.000 2.418 33 W HA -0.116 4.542 4.660 -0.003 0.000 0.292 33 W C 0.688 177.226 176.519 0.031 0.000 1.213 33 W CA 0.554 57.927 57.345 0.045 0.000 1.283 33 W CB -0.102 29.401 29.460 0.071 0.000 1.119 33 W HN -0.105 nan 8.180 nan 0.000 0.542 34 N N 1.145 119.791 118.700 -0.090 0.000 2.585 34 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 34 N C 1.187 176.602 175.510 -0.159 0.000 1.102 34 N CA 1.151 54.098 53.050 -0.171 0.000 0.920 34 N CB -0.378 38.091 38.487 -0.029 0.000 0.963 34 N HN 0.381 nan 8.380 nan 0.000 0.447 35 K N 0.078 120.409 120.400 -0.114 0.000 2.360 35 K HA 0.179 4.497 4.320 -0.003 0.000 0.196 35 K C 0.036 176.575 176.600 -0.101 0.000 1.049 35 K CA -0.109 56.130 56.287 -0.081 0.000 1.049 35 K CB 0.965 33.450 32.500 -0.024 0.000 0.881 35 K HN -0.108 nan 8.250 nan 0.000 0.542 36 V N 4.156 123.981 119.914 -0.149 0.000 2.694 36 V HA -0.029 4.089 4.120 -0.003 0.000 0.306 36 V C -2.265 173.719 176.094 -0.185 0.000 1.054 36 V CA -0.913 61.291 62.300 -0.160 0.000 1.161 36 V CB 0.147 31.841 31.823 -0.215 0.000 0.916 36 V HN 0.121 nan 8.190 nan 0.000 0.490 37 P HA 0.046 nan 4.420 nan 0.000 0.264 37 P C -0.189 177.030 177.300 -0.137 0.000 1.229 37 P CA 0.009 63.043 63.100 -0.111 0.000 0.780 37 P CB 0.443 32.099 31.700 -0.072 0.000 0.808 38 V N 3.637 123.462 119.914 -0.149 0.000 2.529 38 V HA 0.130 4.249 4.120 -0.003 0.000 0.249 38 V C 1.007 177.043 176.094 -0.097 0.000 1.021 38 V CA 1.964 64.178 62.300 -0.144 0.000 1.203 38 V CB -1.486 30.261 31.823 -0.127 0.000 1.136 38 V HN 0.825 nan 8.190 nan 0.000 0.474 39 A N 4.096 126.862 122.820 -0.091 0.000 2.127 39 A HA 0.061 4.379 4.320 -0.003 0.000 0.175 39 A C 1.589 179.140 177.584 -0.055 0.000 2.115 39 A CA 0.462 52.463 52.037 -0.061 0.000 1.590 39 A CB -0.521 18.448 19.000 -0.052 0.000 1.457 39 A HN 0.654 nan 8.150 nan 0.000 0.310 40 E N 0.049 120.206 120.200 -0.071 0.000 2.372 40 E HA 0.164 4.512 4.350 -0.003 0.000 0.201 40 E C 1.836 178.397 176.600 -0.064 0.000 0.938 40 E CA 0.054 56.422 56.400 -0.053 0.000 0.944 40 E CB 0.163 29.834 29.700 -0.048 0.000 0.937 40 E HN 0.481 nan 8.360 nan 0.000 0.495 41 R N 0.531 120.938 120.500 -0.155 0.000 2.120 41 R HA -0.046 4.292 4.340 -0.003 0.000 0.234 41 R C 2.044 178.303 176.300 -0.068 0.000 1.123 41 R CA 1.134 57.095 56.100 -0.231 0.000 0.975 41 R CB 0.173 30.185 30.300 -0.480 0.000 0.866 41 R HN -0.059 nan 8.270 nan 0.000 0.446 42 K N -0.868 119.493 120.400 -0.064 0.000 2.155 42 K HA 0.008 4.326 4.320 -0.003 0.000 0.203 42 K C 1.703 178.300 176.600 -0.004 0.000 1.052 42 K CA 1.190 57.460 56.287 -0.028 0.000 0.948 42 K CB -0.207 32.271 32.500 -0.037 0.000 0.728 42 K HN 0.255 nan 8.250 nan 0.000 0.448 43 G N 0.233 109.030 108.800 -0.005 0.000 3.026 43 G HA2 0.062 4.020 3.960 -0.003 0.000 0.208 43 G HA3 0.062 4.020 3.960 -0.003 0.000 0.208 43 G C 1.337 176.253 174.900 0.027 0.000 1.169 43 G CA 0.614 45.718 45.100 0.006 0.000 0.788 43 G HN 0.269 nan 8.290 nan 0.000 0.533 44 A N 0.646 123.501 122.820 0.058 0.000 1.970 44 A HA 0.451 4.770 4.320 -0.003 0.000 0.216 44 A C 2.645 180.264 177.584 0.058 0.000 1.170 44 A CA 1.672 53.764 52.037 0.091 0.000 0.645 44 A CB -0.307 18.832 19.000 0.231 0.000 0.816 44 A HN 0.505 nan 8.150 nan 0.000 0.447 45 A N -0.070 122.776 122.820 0.042 0.000 1.872 45 A HA -0.058 4.260 4.320 -0.003 0.000 0.214 45 A C 1.951 179.546 177.584 0.019 0.000 1.187 45 A CA 1.912 53.959 52.037 0.016 0.000 0.614 45 A CB -0.496 18.503 19.000 -0.002 0.000 0.826 45 A HN 0.444 nan 8.150 nan 0.000 0.442 46 E N 0.461 120.671 120.200 0.017 0.000 2.097 46 E HA -0.246 4.103 4.350 -0.003 0.000 0.196 46 E C 1.883 178.500 176.600 0.028 0.000 1.000 46 E CA 1.960 58.370 56.400 0.018 0.000 0.804 46 E CB -0.364 29.343 29.700 0.011 0.000 0.740 46 E HN 0.695 nan 8.360 nan 0.000 0.454 47 E N -0.602 119.614 120.200 0.028 0.000 2.038 47 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 47 E C 2.078 178.707 176.600 0.049 0.000 1.000 47 E CA 1.848 58.264 56.400 0.027 0.000 0.803 47 E CB -0.078 29.628 29.700 0.011 0.000 0.750 47 E HN 0.203 nan 8.360 nan 0.000 0.448 48 V N 1.377 121.333 119.914 0.071 0.000 2.332 48 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 48 V C 2.499 178.673 176.094 0.133 0.000 1.055 48 V CA 2.039 64.422 62.300 0.138 0.000 1.038 48 V CB -0.512 31.417 31.823 0.176 0.000 0.651 48 V HN 0.274 nan 8.190 nan 0.000 0.450 49 K N -0.206 120.243 120.400 0.083 0.000 2.057 49 K HA -0.185 4.134 4.320 -0.003 0.000 0.207 49 K C 2.294 178.943 176.600 0.081 0.000 1.049 49 K CA 1.307 57.636 56.287 0.070 0.000 0.931 49 K CB -0.102 32.419 32.500 0.035 0.000 0.714 49 K HN 0.342 nan 8.250 nan 0.000 0.440 50 K N 0.493 120.937 120.400 0.073 0.000 2.211 50 K HA -0.124 4.194 4.320 -0.003 0.000 0.203 50 K C 2.047 178.715 176.600 0.113 0.000 1.050 50 K CA 0.560 56.891 56.287 0.074 0.000 0.945 50 K CB -0.027 32.504 32.500 0.052 0.000 0.732 50 K HN 0.077 nan 8.250 nan 0.000 0.451 51 L N 1.100 122.403 121.223 0.134 0.000 2.109 51 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 51 L C 1.910 178.980 176.870 0.334 0.000 1.086 51 L CA 1.261 56.214 54.840 0.188 0.000 0.760 51 L CB -0.085 42.022 42.059 0.081 0.000 0.910 51 L HN 0.058 nan 8.230 nan 0.000 0.437 52 I N -0.902 119.844 120.570 0.293 0.000 2.353 52 I HA -0.234 3.935 4.170 -0.003 0.000 0.248 52 I C 2.247 178.459 176.117 0.159 0.000 1.119 52 I CA 0.995 62.446 61.300 0.252 0.000 1.417 52 I CB -0.235 37.860 38.000 0.158 0.000 1.078 52 I HN 0.276 nan 8.210 nan 0.000 0.421 53 E N 0.806 121.082 120.200 0.126 0.000 2.031 53 E HA -0.269 4.080 4.350 -0.003 0.000 0.193 53 E C 2.135 178.795 176.600 0.100 0.000 0.994 53 E CA 1.060 57.513 56.400 0.087 0.000 0.800 53 E CB -0.136 29.600 29.700 0.060 0.000 0.752 53 E HN 0.299 nan 8.360 nan 0.000 0.447 54 K N 0.546 121.027 120.400 0.135 0.000 2.113 54 K HA -0.182 4.136 4.320 -0.003 0.000 0.208 54 K C 0.545 177.167 176.600 0.037 0.000 1.047 54 K CA 1.329 57.672 56.287 0.094 0.000 0.928 54 K CB -0.064 32.531 32.500 0.157 0.000 0.716 54 K HN 0.204 nan 8.250 nan 0.000 0.446 55 H N 0.027 119.158 119.070 0.102 0.000 2.591 55 H HA 0.187 4.742 4.556 -0.001 0.000 0.302 55 H C 0.708 176.039 175.328 0.005 0.000 1.163 55 H CA -0.197 55.898 56.048 0.079 0.000 1.049 55 H CB 0.643 30.508 29.762 0.172 0.000 1.543 55 H HN 0.118 nan 8.280 nan 0.000 0.523 56 K N 0.335 120.781 120.400 0.076 0.000 2.015 56 K HA -0.178 4.140 4.320 -0.003 0.000 0.220 56 K C 0.542 177.151 176.600 0.016 0.000 1.055 56 K CA 1.858 58.162 56.287 0.028 0.000 0.951 56 K CB 0.098 32.610 32.500 0.019 0.000 0.725 56 K HN 0.327 nan 8.250 nan 0.000 0.449 57 D N -0.371 120.042 120.400 0.021 0.000 2.325 57 D HA 0.028 4.667 4.640 -0.003 0.000 0.225 57 D C 0.835 177.161 176.300 0.043 0.000 1.096 57 D CA 0.256 54.273 54.000 0.028 0.000 0.844 57 D CB 0.178 40.992 40.800 0.023 0.000 0.925 57 D HN 0.178 nan 8.370 nan 0.000 0.513 58 N N -0.312 118.417 118.700 0.050 0.000 2.499 58 N HA 0.032 4.770 4.740 -0.003 0.000 0.182 58 N C 0.675 176.200 175.510 0.026 0.000 1.034 58 N CA 0.511 53.608 53.050 0.078 0.000 0.882 58 N CB 1.439 40.031 38.487 0.175 0.000 1.125 58 N HN 0.114 nan 8.380 nan 0.000 0.436 59 V N -1.774 118.109 119.914 -0.052 0.000 3.232 59 V HA 0.587 4.705 4.120 -0.003 0.000 0.303 59 V C -1.473 174.480 176.094 -0.235 0.000 1.311 59 V CA -1.250 60.948 62.300 -0.170 0.000 1.061 59 V CB 2.442 34.120 31.823 -0.241 0.000 1.085 59 V HN -0.083 nan 8.190 nan 0.000 0.447 60 L N 2.092 123.161 121.223 -0.257 0.000 2.305 60 L HA 0.830 5.169 4.340 -0.003 0.000 0.284 60 L C -0.648 176.053 176.870 -0.281 0.000 1.013 60 L CA -0.229 54.471 54.840 -0.233 0.000 0.819 60 L CB 1.567 43.517 42.059 -0.183 0.000 1.227 60 L HN 0.706 nan 8.230 nan 0.000 0.417 61 V N 4.205 123.949 119.914 -0.283 0.000 2.472 61 V HA 0.524 4.642 4.120 -0.003 0.000 0.290 61 V C -0.670 175.315 176.094 -0.182 0.000 1.037 61 V CA -0.562 61.577 62.300 -0.268 0.000 0.908 61 V CB 1.563 33.199 31.823 -0.313 0.000 0.985 61 V HN 0.687 nan 8.190 nan 0.000 0.454 62 D N 3.554 123.852 120.400 -0.170 0.000 2.787 62 D HA 0.524 5.162 4.640 -0.003 0.000 0.246 62 D C -1.236 174.696 176.300 -0.613 0.000 1.150 62 D CA -0.358 53.409 54.000 -0.388 0.000 0.864 62 D CB 2.770 43.365 40.800 -0.341 0.000 1.481 62 D HN 0.237 nan 8.370 nan 0.000 0.509 63 L N 3.033 123.739 121.223 -0.861 0.000 2.362 63 L HA 0.484 4.822 4.340 -0.003 0.000 0.275 63 L C -1.588 174.680 176.870 -1.003 0.000 0.998 63 L CA -0.611 53.662 54.840 -0.944 0.000 0.820 63 L CB 1.074 42.680 42.059 -0.755 0.000 1.270 63 L HN 0.277 nan 8.230 nan 0.000 0.415 64 Y N 3.993 123.980 120.300 -0.523 0.000 2.545 64 Y HA 0.607 5.155 4.550 -0.003 0.000 0.348 64 Y C -0.692 175.138 175.900 -0.117 0.000 1.002 64 Y CA -1.067 56.808 58.100 -0.375 0.000 1.039 64 Y CB 1.859 39.921 38.460 -0.664 0.000 1.271 64 Y HN 0.424 nan 8.280 nan 0.000 0.467 65 L N 2.357 123.711 121.223 0.219 0.000 2.262 65 L HA 0.460 4.798 4.340 -0.003 0.000 0.288 65 L C 0.655 177.680 176.870 0.259 0.000 1.035 65 L CA 0.220 55.206 54.840 0.243 0.000 0.820 65 L CB 0.804 43.016 42.059 0.254 0.000 1.204 65 L HN 0.892 nan 8.230 nan 0.000 0.424 66 T N 0.599 115.313 114.554 0.267 0.000 3.010 66 T HA 0.195 4.543 4.350 -0.003 0.000 0.257 66 T C 0.959 175.743 174.700 0.140 0.000 1.020 66 T CA -0.322 61.904 62.100 0.210 0.000 0.938 66 T CB -0.163 68.838 68.868 0.222 0.000 1.049 66 T HN 0.486 nan 8.240 nan 0.000 0.522 67 R N 1.167 121.755 120.500 0.146 0.000 2.537 67 R HA 0.356 4.694 4.340 -0.003 0.000 0.281 67 R C 1.531 177.884 176.300 0.088 0.000 0.988 67 R CA 1.661 57.825 56.100 0.107 0.000 1.077 67 R CB -0.476 29.897 30.300 0.123 0.000 0.932 67 R HN 0.505 nan 8.270 nan 0.000 0.409 68 G N 3.099 111.937 108.800 0.062 0.000 2.284 68 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.230 68 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.230 68 G C 0.449 175.375 174.900 0.043 0.000 1.021 68 G CA 0.262 45.395 45.100 0.053 0.000 0.619 68 G HN 0.556 nan 8.290 nan 0.000 0.510 69 L N -0.136 121.115 121.223 0.047 0.000 2.966 69 L HA 0.467 4.805 4.340 -0.003 0.000 0.262 69 L C -0.047 176.826 176.870 0.005 0.000 1.165 69 L CA 0.075 54.932 54.840 0.028 0.000 0.978 69 L CB 0.676 42.764 42.059 0.047 0.000 1.337 69 L HN 0.032 nan 8.230 nan 0.000 0.563 70 E N -0.583 119.618 120.200 0.002 0.000 2.291 70 E HA 0.243 4.591 4.350 -0.003 0.000 0.276 70 E C 0.162 176.731 176.600 -0.051 0.000 0.896 70 E CA -0.106 56.278 56.400 -0.027 0.000 0.774 70 E CB 2.093 31.780 29.700 -0.022 0.000 1.227 70 E HN -0.154 nan 8.360 nan 0.000 0.413 71 T N 1.152 115.665 114.554 -0.067 0.000 2.788 71 T HA -0.102 4.246 4.350 -0.003 0.000 0.268 71 T C 0.975 175.571 174.700 -0.175 0.000 1.044 71 T CA 1.333 63.378 62.100 -0.092 0.000 1.139 71 T CB 0.014 68.838 68.868 -0.073 0.000 0.867 71 T HN 0.359 nan 8.240 nan 0.000 0.454 72 N N 0.820 119.408 118.700 -0.186 0.000 2.235 72 N HA 0.193 4.931 4.740 -0.003 0.000 0.231 72 N C -0.696 174.631 175.510 -0.306 0.000 1.177 72 N CA -0.322 52.527 53.050 -0.335 0.000 0.874 72 N CB 0.674 39.047 38.487 -0.189 0.000 1.097 72 N HN 0.295 nan 8.380 nan 0.000 0.518 73 S N -1.742 113.849 115.700 -0.182 0.000 2.550 73 S HA 0.356 4.824 4.470 -0.003 0.000 0.270 73 S C -0.535 174.040 174.600 -0.041 0.000 1.145 73 S CA -0.833 57.297 58.200 -0.117 0.000 0.852 73 S CB 2.201 65.382 63.200 -0.031 0.000 1.119 73 S HN -0.146 nan 8.310 nan 0.000 0.465 74 D N -0.024 120.366 120.400 -0.017 0.000 2.380 74 D HA 0.313 4.952 4.640 -0.003 0.000 0.212 74 D C 0.057 176.545 176.300 0.314 0.000 1.021 74 D CA 0.983 55.070 54.000 0.145 0.000 0.884 74 D CB 0.365 41.287 40.800 0.202 0.000 1.001 74 D HN 0.601 nan 8.370 nan 0.000 0.506 75 F N -0.032 120.006 119.950 0.145 0.000 2.713 75 F HA 0.578 5.103 4.527 -0.003 0.000 0.311 75 F C -1.669 174.322 175.800 0.317 0.000 1.141 75 F CA -1.868 56.217 58.000 0.142 0.000 0.939 75 F CB 0.793 39.763 39.000 -0.050 0.000 1.325 75 F HN -0.221 nan 8.300 nan 0.000 0.453 76 F N -0.059 120.025 119.950 0.223 0.000 2.613 76 F HA 0.850 5.376 4.527 -0.003 0.000 0.310 76 F C -2.295 173.642 175.800 0.229 0.000 1.085 76 F CA -2.025 56.117 58.000 0.237 0.000 0.945 76 F CB 1.461 40.604 39.000 0.239 0.000 1.298 76 F HN 0.463 nan 8.300 nan 0.000 0.455 77 F N 2.061 122.228 119.950 0.362 0.000 2.422 77 F HA 0.612 5.138 4.527 -0.003 0.000 0.333 77 F C 0.180 176.058 175.800 0.130 0.000 1.095 77 F CA -0.590 57.481 58.000 0.118 0.000 1.038 77 F CB 1.828 40.881 39.000 0.089 0.000 1.156 77 F HN 0.609 nan 8.300 nan 0.000 0.483 78 R N 4.554 125.133 120.500 0.131 0.000 2.337 78 R HA 0.501 4.839 4.340 -0.003 0.000 0.319 78 R C -1.603 174.556 176.300 -0.235 0.000 0.954 78 R CA -0.550 55.374 56.100 -0.294 0.000 0.840 78 R CB 0.498 30.605 30.300 -0.320 0.000 1.164 78 R HN 0.482 nan 8.270 nan 0.000 0.472 79 I N 3.578 123.983 120.570 -0.275 0.000 2.359 79 I HA 0.305 4.473 4.170 -0.003 0.000 0.294 79 I C -0.437 175.540 176.117 -0.234 0.000 0.987 79 I CA -0.947 60.210 61.300 -0.239 0.000 1.225 79 I CB 1.502 39.395 38.000 -0.179 0.000 1.366 79 I HN 0.638 nan 8.210 nan 0.000 0.466 80 N N 4.178 122.756 118.700 -0.203 0.000 2.372 80 N HA 0.766 5.504 4.740 -0.003 0.000 0.285 80 N C -0.939 174.477 175.510 -0.156 0.000 1.008 80 N CA -0.381 52.588 53.050 -0.136 0.000 0.880 80 N CB 2.378 40.792 38.487 -0.121 0.000 1.239 80 N HN 0.788 nan 8.380 nan 0.000 0.484 81 A N 1.232 124.005 122.820 -0.078 0.000 2.520 81 A HA 0.356 4.675 4.320 -0.003 0.000 0.298 81 A C -0.881 176.726 177.584 0.039 0.000 1.051 81 A CA -0.576 51.415 52.037 -0.078 0.000 0.690 81 A CB 0.470 19.477 19.000 0.012 0.000 1.281 81 A HN 0.715 nan 8.150 nan 0.000 0.402 82 Y N 0.241 120.635 120.300 0.156 0.000 2.571 82 Y HA 0.098 4.648 4.550 0.001 0.000 0.294 82 Y C 0.589 176.649 175.900 0.268 0.000 1.141 82 Y CA 1.166 59.383 58.100 0.194 0.000 1.308 82 Y CB 0.289 38.813 38.460 0.107 0.000 1.002 82 Y HN 0.632 nan 8.280 nan 0.000 0.551 83 D N -1.098 119.477 120.400 0.291 0.000 2.686 83 D HA 0.163 4.801 4.640 -0.003 0.000 0.249 83 D C 0.442 176.668 176.300 -0.124 0.000 1.260 83 D CA -0.397 53.653 54.000 0.083 0.000 0.910 83 D CB 1.380 42.227 40.800 0.077 0.000 1.323 83 D HN -0.047 nan 8.370 nan 0.000 0.561 84 L N 4.338 125.224 121.223 -0.562 0.000 2.083 84 L HA 0.017 4.356 4.340 -0.003 0.000 0.209 84 L C 2.030 178.764 176.870 -0.227 0.000 1.083 84 L CA 2.403 56.910 54.840 -0.555 0.000 0.752 84 L CB -0.503 41.037 42.059 -0.865 0.000 0.899 84 L HN 0.562 nan 8.230 nan 0.000 0.433 85 A N -0.602 122.113 122.820 -0.176 0.000 1.917 85 A HA -0.278 4.040 4.320 -0.003 0.000 0.219 85 A C 2.342 179.913 177.584 -0.022 0.000 1.182 85 A CA 2.171 54.161 52.037 -0.078 0.000 0.633 85 A CB -0.558 18.410 19.000 -0.053 0.000 0.819 85 A HN 0.524 nan 8.150 nan 0.000 0.448 86 K N -0.611 119.788 120.400 -0.002 0.000 2.148 86 K HA -0.005 4.313 4.320 -0.003 0.000 0.204 86 K C 2.301 178.939 176.600 0.064 0.000 1.050 86 K CA 0.929 57.250 56.287 0.056 0.000 0.942 86 K CB -0.286 32.257 32.500 0.073 0.000 0.724 86 K HN 0.469 nan 8.250 nan 0.000 0.446 87 A N 1.581 124.411 122.820 0.018 0.000 1.902 87 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 87 A C 2.163 179.776 177.584 0.047 0.000 1.181 87 A CA 1.432 53.483 52.037 0.022 0.000 0.623 87 A CB -0.494 18.505 19.000 -0.001 0.000 0.818 87 A HN 0.354 nan 8.150 nan 0.000 0.443 88 Q N -0.658 119.151 119.800 0.015 0.000 2.050 88 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 88 Q C 2.066 178.080 176.000 0.023 0.000 0.980 88 Q CA 2.231 58.041 55.803 0.013 0.000 0.840 88 Q CB -0.388 28.343 28.738 -0.011 0.000 0.898 88 Q HN 0.586 nan 8.270 nan 0.000 0.424 89 T N 0.979 115.556 114.554 0.038 0.000 2.580 89 T HA -0.227 4.121 4.350 -0.003 0.000 0.265 89 T C 1.332 176.030 174.700 -0.003 0.000 1.063 89 T CA 1.670 63.799 62.100 0.048 0.000 1.170 89 T CB -0.731 68.202 68.868 0.107 0.000 0.863 89 T HN 0.413 nan 8.240 nan 0.000 0.418 90 F N 1.476 121.328 119.950 -0.164 0.000 2.087 90 F HA -0.226 4.299 4.527 -0.003 0.000 0.299 90 F C 2.223 177.891 175.800 -0.219 0.000 1.100 90 F CA 1.558 59.345 58.000 -0.354 0.000 1.226 90 F CB -0.317 38.472 39.000 -0.352 0.000 0.983 90 F HN 0.036 nan 8.300 nan 0.000 0.479 91 M N -0.327 119.222 119.600 -0.084 0.000 2.175 91 M HA -0.131 4.348 4.480 -0.003 0.000 0.264 91 M C 2.325 178.591 176.300 -0.058 0.000 1.063 91 M CA 1.412 56.658 55.300 -0.091 0.000 1.119 91 M CB -1.277 31.351 32.600 0.047 0.000 1.377 91 M HN 0.179 nan 8.290 nan 0.000 0.415 92 R N 0.362 120.828 120.500 -0.058 0.000 2.092 92 R HA -0.119 4.219 4.340 -0.003 0.000 0.231 92 R C 1.944 178.191 176.300 -0.089 0.000 1.119 92 R CA 1.355 57.433 56.100 -0.037 0.000 0.970 92 R CB 0.088 30.374 30.300 -0.023 0.000 0.864 92 R HN 0.433 nan 8.270 nan 0.000 0.440 93 E N -0.832 119.263 120.200 -0.174 0.000 2.158 93 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 93 E C 1.532 177.962 176.600 -0.282 0.000 0.982 93 E CA 0.719 56.994 56.400 -0.209 0.000 0.823 93 E CB -0.065 29.504 29.700 -0.219 0.000 0.766 93 E HN 0.296 nan 8.360 nan 0.000 0.468 94 F N 2.002 121.631 119.950 -0.535 0.000 2.216 94 F HA -0.114 4.411 4.527 -0.003 0.000 0.300 94 F C 1.941 177.598 175.800 -0.239 0.000 1.085 94 F CA 1.293 59.000 58.000 -0.489 0.000 1.326 94 F CB 0.150 38.732 39.000 -0.697 0.000 1.027 94 F HN -0.205 nan 8.300 nan 0.000 0.497 95 R N -0.789 119.585 120.500 -0.210 0.000 2.236 95 R HA 0.010 4.348 4.340 -0.003 0.000 0.208 95 R C 1.994 178.164 176.300 -0.217 0.000 1.036 95 R CA 0.948 56.946 56.100 -0.171 0.000 1.001 95 R CB -0.377 29.980 30.300 0.094 0.000 0.896 95 R HN 0.156 nan 8.270 nan 0.000 0.464 96 S N 0.113 115.687 115.700 -0.209 0.000 2.603 96 S HA -0.001 4.467 4.470 -0.003 0.000 0.220 96 S C 0.763 175.244 174.600 -0.199 0.000 0.967 96 S CA 0.265 58.371 58.200 -0.158 0.000 0.920 96 S CB 0.213 63.349 63.200 -0.106 0.000 0.773 96 S HN 0.231 nan 8.310 nan 0.000 0.529 97 T N 1.091 115.437 114.554 -0.347 0.000 2.754 97 T HA 0.104 4.452 4.350 -0.003 0.000 0.286 97 T C 1.587 176.141 174.700 -0.243 0.000 0.997 97 T CA 0.052 61.959 62.100 -0.322 0.000 0.982 97 T CB 0.771 69.343 68.868 -0.492 0.000 1.027 97 T HN 0.191 nan 8.240 nan 0.000 0.529 98 T N 1.817 116.297 114.554 -0.123 0.000 2.708 98 T HA -0.114 4.235 4.350 -0.003 0.000 0.266 98 T C 2.104 176.828 174.700 0.041 0.000 1.037 98 T CA 1.702 63.802 62.100 0.000 0.000 1.146 98 T CB -0.416 68.499 68.868 0.078 0.000 0.865 98 T HN 0.541 nan 8.240 nan 0.000 0.435 99 V N 1.668 121.535 119.914 -0.078 0.000 2.295 99 V HA -0.062 4.057 4.120 -0.003 0.000 0.246 99 V C 2.923 178.847 176.094 -0.283 0.000 1.049 99 V CA 1.843 63.987 62.300 -0.260 0.000 1.024 99 V CB -1.706 29.907 31.823 -0.351 0.000 0.648 99 V HN 0.556 nan 8.190 nan 0.000 0.447 100 G N -0.274 108.187 108.800 -0.564 0.000 2.432 100 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 100 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 100 G C 1.633 176.453 174.900 -0.132 0.000 1.135 100 G CA 0.701 45.498 45.100 -0.506 0.000 0.767 100 G HN 0.504 nan 8.290 nan 0.000 0.550 101 K N -0.045 120.290 120.400 -0.108 0.000 2.362 101 K HA -0.019 4.299 4.320 -0.003 0.000 0.200 101 K C 0.874 177.521 176.600 0.078 0.000 1.046 101 K CA 0.907 57.194 56.287 -0.001 0.000 0.952 101 K CB 0.012 32.516 32.500 0.006 0.000 0.753 101 K HN 0.299 nan 8.250 nan 0.000 0.466 102 N N -0.492 118.272 118.700 0.105 0.000 2.235 102 N HA 0.132 4.870 4.740 -0.003 0.000 0.231 102 N C -1.122 174.466 175.510 0.131 0.000 1.177 102 N CA -0.240 52.916 53.050 0.178 0.000 0.874 102 N CB 1.625 40.348 38.487 0.392 0.000 1.097 102 N HN 0.014 nan 8.380 nan 0.000 0.518 103 A N 0.052 122.963 122.820 0.153 0.000 2.365 103 A HA 0.583 4.901 4.320 -0.003 0.000 0.318 103 A C -1.175 176.604 177.584 0.325 0.000 1.091 103 A CA -0.681 51.519 52.037 0.271 0.000 0.763 103 A CB 1.230 20.492 19.000 0.437 0.000 1.248 103 A HN -0.019 nan 8.150 nan 0.000 0.442 104 D N 0.866 121.440 120.400 0.291 0.000 2.181 104 D HA 0.449 5.087 4.640 -0.003 0.000 0.248 104 D C -0.375 176.009 176.300 0.140 0.000 1.020 104 D CA -0.113 54.013 54.000 0.210 0.000 0.891 104 D CB 1.993 42.941 40.800 0.247 0.000 1.187 104 D HN 0.184 nan 8.370 nan 0.000 0.443 105 V N 2.523 122.374 119.914 -0.106 0.000 2.461 105 V HA 0.122 4.240 4.120 -0.003 0.000 0.275 105 V C 0.435 176.391 176.094 -0.230 0.000 1.047 105 V CA 0.001 62.094 62.300 -0.344 0.000 0.955 105 V CB 0.783 32.351 31.823 -0.426 0.000 0.988 105 V HN 0.516 nan 8.190 nan 0.000 0.471 106 F N 1.271 121.074 119.950 -0.244 0.000 2.752 106 F HA 0.408 4.933 4.527 -0.003 0.000 0.310 106 F C 1.020 176.745 175.800 -0.125 0.000 1.097 106 F CA 0.138 58.052 58.000 -0.143 0.000 1.238 106 F CB 0.875 39.810 39.000 -0.108 0.000 1.061 106 F HN 0.385 nan 8.300 nan 0.000 0.591 107 E N -0.177 120.016 120.200 -0.012 0.000 2.347 107 E HA 0.333 4.681 4.350 -0.003 0.000 0.285 107 E C -1.263 175.311 176.600 -0.042 0.000 0.925 107 E CA -0.144 56.239 56.400 -0.029 0.000 0.779 107 E CB 2.294 31.983 29.700 -0.018 0.000 1.233 107 E HN -0.197 nan 8.360 nan 0.000 0.414 108 T N 2.920 117.458 114.554 -0.027 0.000 2.879 108 T HA 0.593 4.941 4.350 -0.003 0.000 0.290 108 T C -0.288 174.434 174.700 0.037 0.000 0.993 108 T CA -0.530 61.577 62.100 0.012 0.000 0.975 108 T CB 0.789 69.646 68.868 -0.019 0.000 0.981 108 T HN 0.197 nan 8.240 nan 0.000 0.439 109 L N 3.026 124.308 121.223 0.099 0.000 2.372 109 L HA 0.664 5.002 4.340 -0.003 0.000 0.274 109 L C -0.624 176.336 176.870 0.151 0.000 0.988 109 L CA -1.080 53.812 54.840 0.087 0.000 0.833 109 L CB 1.853 43.916 42.059 0.007 0.000 1.236 109 L HN 0.355 nan 8.230 nan 0.000 0.410 110 V N 2.137 122.117 119.914 0.109 0.000 2.483 110 V HA 0.915 5.034 4.120 -0.003 0.000 0.295 110 V C 0.460 176.649 176.094 0.158 0.000 1.035 110 V CA -0.230 62.153 62.300 0.137 0.000 0.896 110 V CB 1.550 33.442 31.823 0.115 0.000 0.986 110 V HN 0.908 nan 8.190 nan 0.000 0.447 111 G N 2.415 111.338 108.800 0.206 0.000 2.649 111 G HA2 0.630 4.589 3.960 -0.003 0.000 0.290 111 G HA3 0.630 4.589 3.960 -0.003 0.000 0.290 111 G C -2.091 172.975 174.900 0.276 0.000 1.426 111 G CA -0.512 44.731 45.100 0.238 0.000 0.794 111 G HN 0.637 nan 8.290 nan 0.000 0.483 112 V N -0.393 119.664 119.914 0.238 0.000 2.760 112 V HA 0.669 4.788 4.120 -0.003 0.000 0.309 112 V C 0.109 176.283 176.094 0.133 0.000 1.077 112 V CA -0.468 61.835 62.300 0.006 0.000 0.910 112 V CB 2.254 33.844 31.823 -0.389 0.000 1.008 112 V HN 0.929 nan 8.190 nan 0.000 0.424 113 T N 6.416 120.993 114.554 0.038 0.000 2.916 113 T HA 0.357 4.705 4.350 -0.003 0.000 0.303 113 T C -0.338 174.331 174.700 -0.051 0.000 1.025 113 T CA 0.200 62.290 62.100 -0.015 0.000 1.142 113 T CB 0.246 69.053 68.868 -0.102 0.000 0.947 113 T HN 0.639 nan 8.240 nan 0.000 0.544 114 K N 2.990 123.369 120.400 -0.034 0.000 2.444 114 K HA 0.539 4.858 4.320 -0.003 0.000 0.252 114 K C -2.441 174.115 176.600 -0.074 0.000 0.993 114 K CA -1.929 54.271 56.287 -0.146 0.000 0.847 114 K CB 1.357 33.600 32.500 -0.427 0.000 1.340 114 K HN 0.306 nan 8.250 nan 0.000 0.446 115 P HA 0.096 nan 4.420 nan 0.000 0.275 115 P C -0.695 176.589 177.300 -0.028 0.000 1.270 115 P CA -0.491 62.586 63.100 -0.039 0.000 0.791 115 P CB 0.370 32.044 31.700 -0.042 0.000 1.089 116 L N 1.545 122.764 121.223 -0.006 0.000 2.455 116 L HA 0.045 4.383 4.340 -0.003 0.000 0.272 116 L C 1.504 178.340 176.870 -0.057 0.000 1.174 116 L CA 0.146 54.989 54.840 0.004 0.000 0.869 116 L CB -0.121 41.954 42.059 0.028 0.000 1.130 116 L HN 0.332 nan 8.230 nan 0.000 0.474 117 N N 1.447 120.077 118.700 -0.116 0.000 2.387 117 N HA -0.039 4.699 4.740 -0.003 0.000 0.176 117 N C 0.956 176.128 175.510 -0.564 0.000 1.022 117 N CA 1.134 53.961 53.050 -0.371 0.000 0.883 117 N CB 0.245 38.424 38.487 -0.513 0.000 1.019 117 N HN 0.547 nan 8.380 nan 0.000 0.435 118 Y N 0.346 120.688 120.300 0.069 0.000 2.583 118 Y HA 0.353 4.902 4.550 -0.002 0.000 0.270 118 Y C 0.968 176.892 175.900 0.040 0.000 1.113 118 Y CA -0.263 57.866 58.100 0.049 0.000 1.307 118 Y CB 0.073 38.562 38.460 0.049 0.000 1.369 118 Y HN -0.178 nan 8.280 nan 0.000 0.506 119 I N 2.692 123.385 120.570 0.205 0.000 2.330 119 I HA 0.125 4.294 4.170 -0.003 0.000 0.280 119 I C 0.419 176.589 176.117 0.087 0.000 1.069 119 I CA -0.075 61.305 61.300 0.132 0.000 1.873 119 I CB -2.007 36.070 38.000 0.128 0.000 1.476 119 I HN 0.130 nan 8.210 nan 0.000 0.813 120 S N 1.770 117.510 115.700 0.067 0.000 2.713 120 S HA 0.358 4.826 4.470 -0.003 0.000 0.283 120 S C 1.079 175.701 174.600 0.037 0.000 1.161 120 S CA -0.714 57.511 58.200 0.040 0.000 0.999 120 S CB 2.395 65.606 63.200 0.019 0.000 1.039 120 S HN 0.413 nan 8.310 nan 0.000 0.548 121 K N 0.117 120.534 120.400 0.028 0.000 2.152 121 K HA -0.151 4.167 4.320 -0.003 0.000 0.206 121 K C 1.107 177.721 176.600 0.023 0.000 1.048 121 K CA 1.718 58.020 56.287 0.025 0.000 0.933 121 K CB -0.219 32.293 32.500 0.020 0.000 0.721 121 K HN 0.632 nan 8.250 nan 0.000 0.447 122 D N 0.308 120.720 120.400 0.020 0.000 2.087 122 D HA -0.079 4.559 4.640 -0.003 0.000 0.201 122 D C 1.641 177.955 176.300 0.025 0.000 0.980 122 D CA 1.317 55.328 54.000 0.018 0.000 0.849 122 D CB 0.125 40.931 40.800 0.011 0.000 1.001 122 D HN 0.118 nan 8.370 nan 0.000 0.452 123 K N -0.389 120.031 120.400 0.032 0.000 2.103 123 K HA 0.035 4.354 4.320 -0.003 0.000 0.204 123 K C 0.678 177.309 176.600 0.052 0.000 1.052 123 K CA 0.570 56.884 56.287 0.045 0.000 0.945 123 K CB 0.211 32.748 32.500 0.062 0.000 0.722 123 K HN -0.123 nan 8.250 nan 0.000 0.443 124 S N 0.434 116.167 115.700 0.055 0.000 2.293 124 S HA 0.218 4.686 4.470 -0.003 0.000 0.154 124 S C -2.297 172.330 174.600 0.046 0.000 1.602 124 S CA -1.431 56.800 58.200 0.053 0.000 1.260 124 S CB 0.752 63.994 63.200 0.069 0.000 1.270 124 S HN -0.084 nan 8.310 nan 0.000 0.416 125 P HA 0.010 nan 4.420 nan 0.000 0.218 125 P C 1.566 178.886 177.300 0.033 0.000 1.149 125 P CA 1.114 64.233 63.100 0.032 0.000 0.817 125 P CB -0.130 31.585 31.700 0.025 0.000 0.785 126 G N 0.165 108.985 108.800 0.032 0.000 2.403 126 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.216 126 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.216 126 G C 1.614 176.535 174.900 0.035 0.000 1.154 126 G CA 0.324 45.441 45.100 0.030 0.000 0.784 126 G HN 0.232 nan 8.290 nan 0.000 0.538 127 L N 0.293 121.542 121.223 0.043 0.000 2.307 127 L HA 0.072 4.410 4.340 -0.003 0.000 0.211 127 L C 2.581 179.486 176.870 0.059 0.000 1.099 127 L CA 0.250 55.122 54.840 0.053 0.000 0.816 127 L CB -0.289 41.808 42.059 0.063 0.000 0.952 127 L HN 0.232 nan 8.230 nan 0.000 0.455 128 N N 0.984 119.718 118.700 0.055 0.000 2.069 128 N HA -0.237 4.501 4.740 -0.003 0.000 0.191 128 N C 1.866 177.404 175.510 0.048 0.000 1.031 128 N CA 1.731 54.814 53.050 0.054 0.000 0.852 128 N CB 0.154 38.669 38.487 0.047 0.000 1.018 128 N HN 0.324 nan 8.380 nan 0.000 0.423 129 A N 0.506 123.350 122.820 0.040 0.000 1.908 129 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 129 A C 2.376 179.983 177.584 0.038 0.000 1.181 129 A CA 2.019 54.077 52.037 0.035 0.000 0.627 129 A CB -1.390 17.628 19.000 0.029 0.000 0.818 129 A HN 0.506 nan 8.150 nan 0.000 0.445 130 G N -0.217 108.607 108.800 0.040 0.000 2.440 130 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.218 130 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.218 130 G C 1.526 176.458 174.900 0.053 0.000 1.154 130 G CA 1.240 46.365 45.100 0.042 0.000 0.767 130 G HN 0.518 nan 8.290 nan 0.000 0.552 131 L N 1.701 122.962 121.223 0.063 0.000 2.017 131 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 131 L C 3.153 180.065 176.870 0.071 0.000 1.073 131 L CA 2.790 57.676 54.840 0.076 0.000 0.745 131 L CB -0.510 41.599 42.059 0.083 0.000 0.894 131 L HN 0.337 nan 8.230 nan 0.000 0.432 132 S N -1.653 114.082 115.700 0.059 0.000 2.387 132 S HA -0.093 4.375 4.470 -0.003 0.000 0.226 132 S C 1.673 176.304 174.600 0.051 0.000 1.026 132 S CA 0.680 58.912 58.200 0.053 0.000 0.972 132 S CB -1.014 62.212 63.200 0.044 0.000 0.814 132 S HN 0.601 nan 8.310 nan 0.000 0.477 133 S N 1.299 117.027 115.700 0.046 0.000 2.768 133 S HA 0.676 5.144 4.470 -0.003 0.000 0.246 133 S C 0.130 174.756 174.600 0.044 0.000 1.006 133 S CA -0.358 57.867 58.200 0.041 0.000 1.075 133 S CB -0.493 62.726 63.200 0.032 0.000 0.786 133 S HN 0.708 nan 8.310 nan 0.000 0.468 134 A N 1.041 123.895 122.820 0.056 0.000 2.355 134 A HA 0.781 5.100 4.320 -0.003 0.000 0.317 134 A C -0.133 177.500 177.584 0.082 0.000 1.094 134 A CA -0.616 51.458 52.037 0.061 0.000 0.764 134 A CB 1.764 20.804 19.000 0.068 0.000 1.230 134 A HN 0.444 nan 8.150 nan 0.000 0.448 135 T N 0.714 115.316 114.554 0.079 0.000 2.912 135 T HA 0.517 4.865 4.350 -0.003 0.000 0.299 135 T C -1.116 173.661 174.700 0.128 0.000 1.052 135 T CA -0.354 61.810 62.100 0.107 0.000 0.996 135 T CB 0.790 69.706 68.868 0.079 0.000 1.070 135 T HN 0.662 nan 8.240 nan 0.000 0.465 136 Y N 3.170 123.505 120.300 0.057 0.000 2.425 136 Y HA 0.513 5.061 4.550 -0.002 0.000 0.331 136 Y C 0.135 176.064 175.900 0.049 0.000 1.157 136 Y CA 0.567 58.704 58.100 0.063 0.000 1.372 136 Y CB 0.671 39.175 38.460 0.073 0.000 1.253 136 Y HN 0.648 nan 8.280 nan 0.000 0.536 137 S N 4.044 119.370 115.700 -0.624 0.000 2.532 137 S HA 0.727 5.195 4.470 -0.003 0.000 0.299 137 S C -0.099 174.220 174.600 -0.468 0.000 1.105 137 S CA -0.028 57.947 58.200 -0.376 0.000 1.018 137 S CB 1.157 64.230 63.200 -0.212 0.000 1.021 137 S HN 1.374 nan 8.310 nan 0.000 0.483 138 G N 4.432 113.141 108.800 -0.150 0.000 2.508 138 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.220 138 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.220 138 G C -2.926 172.027 174.900 0.089 0.000 1.287 138 G CA -0.825 44.246 45.100 -0.049 0.000 0.916 138 G HN 0.620 nan 8.290 nan 0.000 0.574 139 P HA 0.467 nan 4.420 nan 0.000 0.267 139 P C 0.386 177.814 177.300 0.214 0.000 1.200 139 P CA 0.766 63.938 63.100 0.120 0.000 0.772 139 P CB 0.297 32.044 31.700 0.078 0.000 0.855 140 A N 5.402 128.303 122.820 0.135 0.000 2.584 140 A HA 0.189 4.508 4.320 -0.003 0.000 0.239 140 A C -1.666 175.948 177.584 0.051 0.000 1.043 140 A CA -0.718 51.367 52.037 0.079 0.000 0.756 140 A CB -1.352 17.659 19.000 0.019 0.000 0.963 140 A HN 0.461 nan 8.150 nan 0.000 0.511 141 P HA 0.147 nan 4.420 nan 0.000 0.268 141 P C 0.104 177.342 177.300 -0.104 0.000 1.205 141 P CA -0.025 63.081 63.100 0.009 0.000 0.771 141 P CB 0.776 32.461 31.700 -0.024 0.000 0.858 142 R N 1.396 121.764 120.500 -0.220 0.000 2.223 142 R HA 0.103 4.441 4.340 -0.003 0.000 0.198 142 R C 0.188 176.182 176.300 -0.510 0.000 0.984 142 R CA 0.741 56.551 56.100 -0.483 0.000 1.018 142 R CB -0.004 29.825 30.300 -0.784 0.000 0.945 142 R HN 0.533 nan 8.270 nan 0.000 0.479 143 Y N -0.986 119.260 120.300 -0.090 0.000 2.509 143 Y HA 0.488 5.036 4.550 -0.003 0.000 0.341 143 Y C -0.227 175.562 175.900 -0.186 0.000 1.038 143 Y CA -1.223 56.801 58.100 -0.126 0.000 1.089 143 Y CB 1.704 40.081 38.460 -0.138 0.000 1.241 143 Y HN -0.363 nan 8.280 nan 0.000 0.468 144 V N 4.799 124.683 119.914 -0.050 0.000 2.604 144 V HA 0.662 4.780 4.120 -0.003 0.000 0.305 144 V C -1.313 174.629 176.094 -0.254 0.000 1.043 144 V CA -0.735 61.415 62.300 -0.251 0.000 0.888 144 V CB 1.290 32.865 31.823 -0.412 0.000 0.995 144 V HN 0.617 nan 8.190 nan 0.000 0.429 145 I N 6.544 126.907 120.570 -0.346 0.000 2.582 145 I HA 0.575 4.743 4.170 -0.003 0.000 0.292 145 I C -0.763 175.247 176.117 -0.178 0.000 1.066 145 I CA -0.762 60.376 61.300 -0.271 0.000 1.053 145 I CB 1.802 39.547 38.000 -0.423 0.000 1.241 145 I HN 0.295 nan 8.210 nan 0.000 0.421 146 V N 6.709 126.506 119.914 -0.194 0.000 2.525 146 V HA 0.526 4.644 4.120 -0.003 0.000 0.299 146 V C -0.291 175.680 176.094 -0.205 0.000 1.034 146 V CA -0.367 61.796 62.300 -0.228 0.000 0.863 146 V CB 2.645 34.255 31.823 -0.354 0.000 0.999 146 V HN 0.512 nan 8.190 nan 0.000 0.423 147 I N 7.295 127.785 120.570 -0.134 0.000 2.476 147 I HA 0.378 4.546 4.170 -0.003 0.000 0.281 147 I C -2.528 173.529 176.117 -0.100 0.000 1.040 147 I CA -1.859 59.372 61.300 -0.115 0.000 1.094 147 I CB 2.811 40.766 38.000 -0.075 0.000 1.219 147 I HN 0.406 nan 8.210 nan 0.000 0.450 148 P HA 0.191 nan 4.420 nan 0.000 0.276 148 P C -0.744 176.587 177.300 0.052 0.000 1.230 148 P CA -0.138 62.939 63.100 -0.038 0.000 0.776 148 P CB 1.569 33.237 31.700 -0.054 0.000 0.888 149 V N 4.003 124.010 119.914 0.156 0.000 2.588 149 V HA 0.479 4.598 4.120 -0.003 0.000 0.304 149 V C 0.160 176.436 176.094 0.304 0.000 1.042 149 V CA -0.556 61.902 62.300 0.264 0.000 0.877 149 V CB 1.970 34.000 31.823 0.344 0.000 0.996 149 V HN 0.499 nan 8.190 nan 0.000 0.425 150 K N 3.527 124.090 120.400 0.273 0.000 2.378 150 K HA 0.663 4.982 4.320 -0.003 0.000 0.252 150 K C -1.024 175.751 176.600 0.291 0.000 0.931 150 K CA -0.732 55.703 56.287 0.247 0.000 0.794 150 K CB 1.971 34.570 32.500 0.166 0.000 1.181 150 K HN 0.654 nan 8.250 nan 0.000 0.425 151 K N 2.021 122.598 120.400 0.295 0.000 2.267 151 K HA 0.262 4.580 4.320 -0.003 0.000 0.246 151 K C -0.330 176.445 176.600 0.291 0.000 0.954 151 K CA -1.134 55.230 56.287 0.128 0.000 0.824 151 K CB 1.223 33.499 32.500 -0.373 0.000 1.167 151 K HN 0.759 nan 8.250 nan 0.000 0.431 152 N N 0.405 119.259 118.700 0.257 0.000 2.366 152 N HA 0.093 4.831 4.740 -0.003 0.000 0.277 152 N C 0.666 176.441 175.510 0.440 0.000 1.275 152 N CA -0.090 53.149 53.050 0.314 0.000 0.964 152 N CB 0.088 38.713 38.487 0.230 0.000 1.167 152 N HN 0.516 nan 8.380 nan 0.000 0.568 153 A N -0.795 122.240 122.820 0.357 0.000 1.969 153 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 153 A C 1.864 179.635 177.584 0.312 0.000 1.169 153 A CA 1.018 53.266 52.037 0.352 0.000 0.635 153 A CB -0.695 18.437 19.000 0.221 0.000 0.810 153 A HN 0.726 nan 8.150 nan 0.000 0.445 154 E N -0.803 119.569 120.200 0.287 0.000 2.077 154 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 154 E C 1.826 178.540 176.600 0.190 0.000 0.989 154 E CA 1.043 57.602 56.400 0.265 0.000 0.800 154 E CB -0.369 29.537 29.700 0.343 0.000 0.746 154 E HN 0.916 nan 8.360 nan 0.000 0.452 155 W N 0.567 121.856 121.300 -0.018 0.000 2.353 155 W HA -0.223 4.435 4.660 -0.003 0.000 0.319 155 W C 1.490 177.821 176.519 -0.314 0.000 1.207 155 W CA 1.138 58.183 57.345 -0.500 0.000 1.291 155 W CB -0.956 28.109 29.460 -0.659 0.000 1.159 155 W HN 0.105 nan 8.180 nan 0.000 0.478 156 W N 0.899 122.259 121.300 0.101 0.000 2.468 156 W HA -0.178 4.480 4.660 -0.003 0.000 0.262 156 W C 1.826 178.299 176.519 -0.077 0.000 1.241 156 W CA 1.038 58.400 57.345 0.029 0.000 1.232 156 W CB -0.642 28.921 29.460 0.171 0.000 1.124 156 W HN -0.022 nan 8.180 nan 0.000 0.597 157 N N -0.682 118.084 118.700 0.110 0.000 2.353 157 N HA 0.090 4.828 4.740 -0.003 0.000 0.185 157 N C 0.460 175.933 175.510 -0.061 0.000 1.098 157 N CA 0.200 53.279 53.050 0.047 0.000 0.872 157 N CB -0.004 38.527 38.487 0.074 0.000 0.970 157 N HN -0.065 nan 8.380 nan 0.000 0.467 158 M N 0.678 120.154 119.600 -0.207 0.000 2.243 158 M HA 0.073 4.551 4.480 -0.003 0.000 0.341 158 M C 0.684 176.838 176.300 -0.244 0.000 1.130 158 M CA -0.222 54.906 55.300 -0.287 0.000 1.162 158 M CB 0.784 33.062 32.600 -0.537 0.000 1.497 158 M HN 0.103 nan 8.290 nan 0.000 0.456 159 S N 2.473 118.068 115.700 -0.176 0.000 2.584 159 S HA 0.182 4.650 4.470 -0.003 0.000 0.270 159 S C -2.041 172.480 174.600 -0.131 0.000 1.346 159 S CA -1.135 56.996 58.200 -0.114 0.000 1.018 159 S CB 0.372 63.525 63.200 -0.078 0.000 0.899 159 S HN 0.467 nan 8.310 nan 0.000 0.542 160 P HA -0.106 nan 4.420 nan 0.000 0.216 160 P C 1.062 178.359 177.300 -0.006 0.000 1.150 160 P CA 1.389 64.498 63.100 0.015 0.000 0.843 160 P CB -0.033 31.692 31.700 0.043 0.000 0.787 161 E N -0.319 119.861 120.200 -0.034 0.000 2.110 161 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 161 E C 1.960 178.505 176.600 -0.091 0.000 0.988 161 E CA 1.211 57.589 56.400 -0.038 0.000 0.804 161 E CB -0.584 29.098 29.700 -0.031 0.000 0.745 161 E HN 0.434 nan 8.360 nan 0.000 0.458 162 E N 0.111 120.221 120.200 -0.151 0.000 2.046 162 E HA -0.070 4.278 4.350 -0.003 0.000 0.190 162 E C 2.155 178.545 176.600 -0.351 0.000 0.982 162 E CA 0.600 56.869 56.400 -0.218 0.000 0.800 162 E CB -0.024 29.534 29.700 -0.236 0.000 0.756 162 E HN 0.121 nan 8.360 nan 0.000 0.449 163 R N 0.500 120.696 120.500 -0.507 0.000 2.096 163 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 163 R C 2.505 178.440 176.300 -0.608 0.000 1.127 163 R CA 0.869 56.480 56.100 -0.816 0.000 0.968 163 R CB -0.412 29.349 30.300 -0.898 0.000 0.861 163 R HN 0.123 nan 8.270 nan 0.000 0.440 164 L N 1.888 122.936 121.223 -0.291 0.000 1.989 164 L HA -0.236 4.103 4.340 -0.003 0.000 0.211 164 L C 2.266 179.056 176.870 -0.133 0.000 1.071 164 L CA 1.988 56.752 54.840 -0.128 0.000 0.749 164 L CB -0.518 41.594 42.059 0.089 0.000 0.890 164 L HN 0.005 nan 8.230 nan 0.000 0.431 165 K N -0.968 119.366 120.400 -0.110 0.000 2.160 165 K HA -0.214 4.104 4.320 -0.003 0.000 0.206 165 K C 1.786 178.350 176.600 -0.060 0.000 1.047 165 K CA 1.806 58.052 56.287 -0.069 0.000 0.930 165 K CB -0.083 32.380 32.500 -0.061 0.000 0.720 165 K HN 0.406 nan 8.250 nan 0.000 0.450 166 E N -0.269 119.873 120.200 -0.096 0.000 2.318 166 E HA -0.034 4.314 4.350 -0.003 0.000 0.193 166 E C 1.819 178.423 176.600 0.006 0.000 0.998 166 E CA 0.596 56.990 56.400 -0.010 0.000 0.859 166 E CB 0.083 29.824 29.700 0.068 0.000 0.812 166 E HN 0.385 nan 8.360 nan 0.000 0.492 167 M N 0.249 119.789 119.600 -0.101 0.000 2.388 167 M HA 0.016 4.494 4.480 -0.003 0.000 0.265 167 M C 1.746 178.065 176.300 0.031 0.000 1.088 167 M CA 0.856 56.099 55.300 -0.095 0.000 1.134 167 M CB -0.583 31.807 32.600 -0.350 0.000 1.384 167 M HN 0.076 nan 8.290 nan 0.000 0.447 168 E N -0.123 120.085 120.200 0.015 0.000 2.118 168 E HA -0.150 4.198 4.350 -0.003 0.000 0.195 168 E C 2.064 178.702 176.600 0.063 0.000 0.992 168 E CA 1.170 57.599 56.400 0.049 0.000 0.804 168 E CB 0.038 29.756 29.700 0.030 0.000 0.741 168 E HN 0.233 nan 8.360 nan 0.000 0.458 169 V N 0.188 120.136 119.914 0.055 0.000 2.488 169 V HA -0.213 3.906 4.120 -0.003 0.000 0.246 169 V C 2.081 178.221 176.094 0.076 0.000 1.046 169 V CA 1.884 64.216 62.300 0.054 0.000 1.053 169 V CB -0.494 31.351 31.823 0.037 0.000 0.679 169 V HN 0.333 nan 8.190 nan 0.000 0.458 170 H N 0.846 119.917 119.070 0.003 0.000 2.289 170 H HA -0.213 4.341 4.556 -0.003 0.000 0.294 170 H C 2.350 177.697 175.328 0.033 0.000 1.095 170 H CA 2.658 58.714 56.048 0.012 0.000 1.256 170 H CB -0.105 29.653 29.762 -0.006 0.000 1.359 170 H HN 0.392 nan 8.280 nan 0.000 0.487 171 T N -0.824 113.856 114.554 0.211 0.000 2.770 171 T HA -0.138 4.210 4.350 -0.003 0.000 0.263 171 T C 1.989 176.735 174.700 0.077 0.000 1.039 171 T CA 1.519 63.717 62.100 0.163 0.000 1.142 171 T CB -0.574 68.394 68.868 0.166 0.000 0.868 171 T HN 0.444 nan 8.240 nan 0.000 0.435 172 T N 2.496 117.085 114.554 0.059 0.000 2.649 172 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 172 T C -0.429 174.285 174.700 0.024 0.000 1.036 172 T CA 1.753 63.875 62.100 0.036 0.000 1.157 172 T CB -1.123 67.761 68.868 0.027 0.000 0.861 172 T HN 0.443 nan 8.240 nan 0.000 0.445 173 P HA 0.192 nan 4.420 nan 0.000 0.267 173 P C 0.973 178.320 177.300 0.078 0.000 1.289 173 P CA 0.667 63.782 63.100 0.025 0.000 0.866 173 P CB -0.054 31.659 31.700 0.022 0.000 1.309 174 T N -3.865 110.733 114.554 0.073 0.000 3.022 174 T HA 0.178 4.526 4.350 -0.003 0.000 0.250 174 T C 1.763 176.555 174.700 0.154 0.000 1.060 174 T CA -0.028 62.164 62.100 0.154 0.000 1.013 174 T CB -0.817 68.048 68.868 -0.005 0.000 0.982 174 T HN -0.057 nan 8.240 nan 0.000 0.508 175 L N 0.998 122.274 121.223 0.088 0.000 2.083 175 L HA 0.015 4.353 4.340 -0.003 0.000 0.209 175 L C 3.208 180.099 176.870 0.034 0.000 1.083 175 L CA 1.352 56.235 54.840 0.072 0.000 0.752 175 L CB -0.696 41.392 42.059 0.050 0.000 0.899 175 L HN 0.413 nan 8.230 nan 0.000 0.433 176 A N -0.943 121.855 122.820 -0.037 0.000 2.070 176 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 176 A C 1.705 179.156 177.584 -0.222 0.000 1.159 176 A CA 1.227 53.165 52.037 -0.164 0.000 0.656 176 A CB -0.638 18.195 19.000 -0.278 0.000 0.800 176 A HN 0.447 nan 8.150 nan 0.000 0.453 177 Y N -0.679 119.620 120.300 -0.002 0.000 2.490 177 Y HA 0.244 4.793 4.550 -0.003 0.000 0.281 177 Y C 1.664 177.602 175.900 0.064 0.000 1.174 177 Y CA 0.006 58.112 58.100 0.010 0.000 1.295 177 Y CB -0.156 38.289 38.460 -0.026 0.000 1.062 177 Y HN 0.194 nan 8.280 nan 0.000 0.522 178 L N -0.560 120.766 121.223 0.172 0.000 2.291 178 L HA -0.122 4.217 4.340 -0.003 0.000 0.214 178 L C 2.337 179.306 176.870 0.165 0.000 1.120 178 L CA 0.682 55.637 54.840 0.192 0.000 0.799 178 L CB -0.288 41.865 42.059 0.156 0.000 0.925 178 L HN 0.279 nan 8.230 nan 0.000 0.446 179 V N -3.106 116.840 119.914 0.053 0.000 2.626 179 V HA -0.113 4.005 4.120 -0.003 0.000 0.252 179 V C 1.813 177.774 176.094 -0.223 0.000 1.067 179 V CA 1.771 64.026 62.300 -0.076 0.000 1.081 179 V CB -0.431 31.336 31.823 -0.093 0.000 0.686 179 V HN 0.415 nan 8.190 nan 0.000 0.468 180 N N -0.022 118.674 118.700 -0.006 0.000 2.454 180 N HA 0.239 4.977 4.740 -0.003 0.000 0.177 180 N C 0.024 175.746 175.510 0.353 0.000 1.049 180 N CA 0.841 53.934 53.050 0.070 0.000 0.887 180 N CB 1.196 39.807 38.487 0.206 0.000 1.095 180 N HN 0.480 nan 8.380 nan 0.000 0.446 181 V N 1.140 121.324 119.914 0.450 0.000 2.711 181 V HA 0.306 4.425 4.120 -0.003 0.000 0.304 181 V C -0.615 175.735 176.094 0.427 0.000 1.097 181 V CA -1.007 61.562 62.300 0.450 0.000 0.906 181 V CB 2.621 34.669 31.823 0.375 0.000 1.015 181 V HN -0.103 nan 8.190 nan 0.000 0.427 182 K N 4.014 124.614 120.400 0.332 0.000 2.110 182 K HA 0.790 5.109 4.320 -0.003 0.000 0.263 182 K C -0.256 176.552 176.600 0.346 0.000 0.975 182 K CA -0.759 55.682 56.287 0.256 0.000 0.895 182 K CB 1.641 34.199 32.500 0.095 0.000 1.060 182 K HN 0.816 nan 8.250 nan 0.000 0.448 183 R N 0.834 121.512 120.500 0.296 0.000 2.795 183 R HA 0.574 4.912 4.340 -0.003 0.000 0.275 183 R C -1.316 175.047 176.300 0.105 0.000 0.981 183 R CA -1.210 55.033 56.100 0.238 0.000 0.917 183 R CB 1.858 32.376 30.300 0.364 0.000 1.202 183 R HN 0.466 nan 8.270 nan 0.000 0.469 184 K N 1.548 121.938 120.400 -0.017 0.000 2.546 184 K HA 0.425 4.744 4.320 -0.003 0.000 0.264 184 K C -2.080 174.446 176.600 -0.124 0.000 0.937 184 K CA -0.960 55.294 56.287 -0.055 0.000 0.833 184 K CB 2.187 34.653 32.500 -0.058 0.000 1.378 184 K HN 0.498 nan 8.250 nan 0.000 0.432 185 L N 4.347 125.456 121.223 -0.191 0.000 2.377 185 L HA 0.477 4.815 4.340 -0.003 0.000 0.270 185 L C -1.945 174.826 176.870 -0.166 0.000 0.991 185 L CA -0.206 54.558 54.840 -0.126 0.000 0.851 185 L CB 0.783 42.783 42.059 -0.099 0.000 1.218 185 L HN 0.581 nan 8.230 nan 0.000 0.420 186 Y N 2.909 123.257 120.300 0.080 0.000 2.352 186 Y HA 0.536 5.084 4.550 -0.004 0.000 0.326 186 Y C -0.065 175.925 175.900 0.150 0.000 1.166 186 Y CA -0.332 57.863 58.100 0.159 0.000 1.182 186 Y CB 1.191 39.760 38.460 0.182 0.000 1.216 186 Y HN 0.542 nan 8.280 nan 0.000 0.474 187 H N -0.425 118.832 119.070 0.312 0.000 2.463 187 H HA 0.404 4.958 4.556 -0.003 0.000 0.332 187 H C -0.054 175.341 175.328 0.111 0.000 1.127 187 H CA -0.365 55.824 56.048 0.236 0.000 1.238 187 H CB 1.740 31.620 29.762 0.196 0.000 1.478 187 H HN 0.635 nan 8.280 nan 0.000 0.499 188 S N 0.419 116.165 115.700 0.076 0.000 2.649 188 S HA 0.043 4.512 4.470 -0.003 0.000 0.246 188 S C 0.040 174.627 174.600 -0.021 0.000 1.057 188 S CA -0.260 57.965 58.200 0.042 0.000 1.051 188 S CB 0.524 63.740 63.200 0.027 0.000 1.018 188 S HN 0.660 nan 8.310 nan 0.000 0.569 189 T N 2.336 116.830 114.554 -0.099 0.000 2.866 189 T HA 0.355 4.703 4.350 -0.003 0.000 0.293 189 T C 1.386 176.035 174.700 -0.085 0.000 1.005 189 T CA 1.120 63.139 62.100 -0.136 0.000 1.162 189 T CB 0.239 68.956 68.868 -0.252 0.000 0.968 189 T HN 0.576 nan 8.240 nan 0.000 0.530 190 G N 2.417 111.176 108.800 -0.068 0.000 2.179 190 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.260 190 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.260 190 G C 0.673 175.571 174.900 -0.003 0.000 0.977 190 G CA 0.361 45.437 45.100 -0.040 0.000 0.641 190 G HN 0.668 nan 8.290 nan 0.000 0.533 191 L N -1.218 120.014 121.223 0.016 0.000 2.642 191 L HA 0.457 4.796 4.340 -0.003 0.000 0.233 191 L C 0.841 177.734 176.870 0.038 0.000 1.077 191 L CA 0.534 55.402 54.840 0.048 0.000 0.879 191 L CB 0.430 42.550 42.059 0.101 0.000 1.151 191 L HN 0.197 nan 8.230 nan 0.000 0.495 192 D N -1.863 118.551 120.400 0.022 0.000 2.768 192 D HA 0.155 4.794 4.640 -0.003 0.000 0.327 192 D C -1.202 175.100 176.300 0.002 0.000 1.302 192 D CA -0.545 53.464 54.000 0.016 0.000 0.897 192 D CB 1.446 42.264 40.800 0.029 0.000 1.420 192 D HN -0.174 nan 8.370 nan 0.000 0.494 193 D N 0.836 121.237 120.400 0.002 0.000 2.845 193 D HA 0.248 4.886 4.640 -0.003 0.000 0.235 193 D C -0.481 175.823 176.300 0.007 0.000 1.158 193 D CA 0.532 54.535 54.000 0.003 0.000 0.990 193 D CB 0.198 41.000 40.800 0.004 0.000 1.094 193 D HN 0.153 nan 8.370 nan 0.000 0.486 194 T N -1.036 113.517 114.554 -0.003 0.000 2.827 194 T HA 0.058 4.407 4.350 -0.003 0.000 0.328 194 T C -0.128 174.530 174.700 -0.071 0.000 1.598 194 T CA -0.584 61.514 62.100 -0.004 0.000 1.043 194 T CB 1.834 70.704 68.868 0.003 0.000 1.447 194 T HN -0.220 nan 8.240 nan 0.000 0.491 195 D N 0.654 120.982 120.400 -0.119 0.000 2.162 195 D HA 0.275 4.913 4.640 -0.003 0.000 0.205 195 D C 0.169 175.850 176.300 -1.032 0.000 0.964 195 D CA 1.317 55.035 54.000 -0.471 0.000 0.847 195 D CB 0.172 40.800 40.800 -0.288 0.000 0.988 195 D HN 0.450 nan 8.370 nan 0.000 0.480 196 F N -0.640 119.375 119.950 0.108 0.000 2.613 196 F HA 0.507 5.032 4.527 -0.003 0.000 0.314 196 F C -0.351 175.456 175.800 0.012 0.000 1.075 196 F CA -1.099 56.921 58.000 0.034 0.000 0.945 196 F CB 1.604 40.588 39.000 -0.026 0.000 1.310 196 F HN -0.407 nan 8.300 nan 0.000 0.467 197 I N 1.260 121.945 120.570 0.191 0.000 2.389 197 I HA 0.428 4.597 4.170 -0.003 0.000 0.288 197 I C -0.342 175.820 176.117 0.076 0.000 0.999 197 I CA -0.451 60.860 61.300 0.018 0.000 1.129 197 I CB 2.022 39.923 38.000 -0.165 0.000 1.288 197 I HN 0.690 nan 8.210 nan 0.000 0.444 198 T N 2.686 117.217 114.554 -0.038 0.000 2.895 198 T HA 0.611 4.960 4.350 -0.003 0.000 0.283 198 T C -0.984 173.532 174.700 -0.307 0.000 1.014 198 T CA -0.714 61.292 62.100 -0.157 0.000 1.037 198 T CB 1.712 70.497 68.868 -0.138 0.000 1.006 198 T HN 0.475 nan 8.240 nan 0.000 0.468 199 Y N 1.973 121.855 120.300 -0.696 0.000 2.433 199 Y HA 0.631 5.180 4.550 -0.002 0.000 0.337 199 Y C -2.278 173.180 175.900 -0.736 0.000 1.026 199 Y CA -1.645 56.171 58.100 -0.473 0.000 1.037 199 Y CB 1.464 39.961 38.460 0.061 0.000 1.245 199 Y HN 0.735 nan 8.280 nan 0.000 0.443 200 F N 3.145 122.844 119.950 -0.420 0.000 2.576 200 F HA 0.546 5.072 4.527 -0.002 0.000 0.313 200 F C -0.687 174.807 175.800 -0.510 0.000 1.078 200 F CA -0.959 56.878 58.000 -0.270 0.000 0.921 200 F CB 2.286 41.247 39.000 -0.065 0.000 1.232 200 F HN 0.387 nan 8.300 nan 0.000 0.459 201 E N 0.794 120.960 120.200 -0.056 0.000 2.210 201 E HA 0.613 4.961 4.350 -0.003 0.000 0.266 201 E C -0.954 175.665 176.600 0.031 0.000 0.883 201 E CA -0.718 55.633 56.400 -0.082 0.000 0.761 201 E CB 2.641 32.321 29.700 -0.034 0.000 1.156 201 E HN 0.602 nan 8.360 nan 0.000 0.412 202 T N 0.797 115.366 114.554 0.025 0.000 2.821 202 T HA 0.161 4.509 4.350 -0.003 0.000 0.306 202 T C -0.743 174.070 174.700 0.187 0.000 1.313 202 T CA -0.450 61.742 62.100 0.153 0.000 1.012 202 T CB 1.683 70.646 68.868 0.157 0.000 1.298 202 T HN 0.402 nan 8.240 nan 0.000 0.502 203 D N 0.326 120.872 120.400 0.243 0.000 2.392 203 D HA 0.193 4.832 4.640 -0.003 0.000 0.206 203 D C -0.186 176.277 176.300 0.272 0.000 1.046 203 D CA 0.114 54.255 54.000 0.235 0.000 0.865 203 D CB 0.440 41.340 40.800 0.167 0.000 0.969 203 D HN 0.423 nan 8.370 nan 0.000 0.509 204 D N 0.506 121.031 120.400 0.208 0.000 2.479 204 D HA 0.112 4.750 4.640 -0.003 0.000 0.247 204 D C 1.062 177.429 176.300 0.112 0.000 1.119 204 D CA -0.255 53.835 54.000 0.151 0.000 0.922 204 D CB 0.396 41.272 40.800 0.126 0.000 1.014 204 D HN 0.108 nan 8.370 nan 0.000 0.510 205 L N 1.681 122.921 121.223 0.029 0.000 2.291 205 L HA -0.069 4.269 4.340 -0.003 0.000 0.214 205 L C 1.983 178.854 176.870 0.001 0.000 1.120 205 L CA 0.800 55.608 54.840 -0.053 0.000 0.799 205 L CB -0.176 41.717 42.059 -0.278 0.000 0.925 205 L HN 0.313 nan 8.230 nan 0.000 0.446 206 T N -0.058 114.503 114.554 0.012 0.000 2.777 206 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 206 T C 2.114 176.838 174.700 0.039 0.000 1.040 206 T CA 1.188 63.297 62.100 0.015 0.000 1.141 206 T CB -0.144 68.734 68.868 0.016 0.000 0.868 206 T HN 0.429 nan 8.240 nan 0.000 0.444 207 A N 1.204 124.076 122.820 0.087 0.000 1.877 207 A HA -0.048 4.271 4.320 -0.003 0.000 0.216 207 A C 2.016 179.603 177.584 0.005 0.000 1.186 207 A CA 1.362 53.489 52.037 0.149 0.000 0.620 207 A CB -1.057 18.082 19.000 0.232 0.000 0.822 207 A HN 0.471 nan 8.150 nan 0.000 0.443 208 F N 1.376 121.238 119.950 -0.146 0.000 2.216 208 F HA -0.175 4.350 4.527 -0.003 0.000 0.300 208 F C 2.087 177.681 175.800 -0.344 0.000 1.085 208 F CA 1.662 59.484 58.000 -0.297 0.000 1.326 208 F CB -0.283 38.566 39.000 -0.252 0.000 1.027 208 F HN 0.432 nan 8.300 nan 0.000 0.497 209 N N 0.306 118.929 118.700 -0.128 0.000 2.013 209 N HA -0.262 4.476 4.740 -0.003 0.000 0.195 209 N C 1.590 176.944 175.510 -0.261 0.000 1.051 209 N CA 1.667 54.607 53.050 -0.182 0.000 0.851 209 N CB -0.372 38.069 38.487 -0.078 0.000 1.044 209 N HN 0.239 nan 8.380 nan 0.000 0.422 210 N N 1.344 119.938 118.700 -0.177 0.000 2.132 210 N HA -0.188 4.550 4.740 -0.003 0.000 0.191 210 N C 1.798 177.117 175.510 -0.319 0.000 1.015 210 N CA 0.747 53.719 53.050 -0.130 0.000 0.864 210 N CB -0.648 37.870 38.487 0.052 0.000 1.006 210 N HN 0.367 nan 8.380 nan 0.000 0.430 211 L N 0.633 121.382 121.223 -0.790 0.000 1.976 211 L HA -0.063 4.275 4.340 -0.003 0.000 0.209 211 L C 2.122 178.561 176.870 -0.717 0.000 1.071 211 L CA 1.650 55.764 54.840 -1.209 0.000 0.746 211 L CB -0.709 40.322 42.059 -1.715 0.000 0.890 211 L HN 0.018 nan 8.230 nan 0.000 0.432 212 M N -0.681 118.461 119.600 -0.763 0.000 2.144 212 M HA -0.216 4.262 4.480 -0.003 0.000 0.260 212 M C 2.379 178.577 176.300 -0.169 0.000 1.067 212 M CA 1.811 56.809 55.300 -0.504 0.000 1.095 212 M CB -1.173 31.073 32.600 -0.590 0.000 1.365 212 M HN 0.362 nan 8.290 nan 0.000 0.406 213 L N -1.264 119.859 121.223 -0.167 0.000 2.201 213 L HA -0.154 4.185 4.340 -0.003 0.000 0.212 213 L C 2.501 179.348 176.870 -0.039 0.000 1.105 213 L CA 0.690 55.501 54.840 -0.048 0.000 0.775 213 L CB -0.626 41.402 42.059 -0.052 0.000 0.913 213 L HN 0.209 nan 8.230 nan 0.000 0.440 214 S N -0.380 115.268 115.700 -0.087 0.000 2.399 214 S HA -0.082 4.386 4.470 -0.003 0.000 0.231 214 S C 1.765 176.335 174.600 -0.050 0.000 1.022 214 S CA 0.947 59.117 58.200 -0.050 0.000 0.983 214 S CB -0.041 63.144 63.200 -0.025 0.000 0.803 214 S HN 0.174 nan 8.310 nan 0.000 0.480 215 L N 0.755 121.947 121.223 -0.053 0.000 2.307 215 L HA 0.339 4.677 4.340 -0.003 0.000 0.211 215 L C 2.312 179.224 176.870 0.070 0.000 1.099 215 L CA 0.785 55.627 54.840 0.004 0.000 0.816 215 L CB -1.195 40.877 42.059 0.023 0.000 0.952 215 L HN 0.242 nan 8.230 nan 0.000 0.455 216 A N -1.220 121.665 122.820 0.108 0.000 2.015 216 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 216 A C 2.004 179.547 177.584 -0.069 0.000 1.163 216 A CA 1.073 53.101 52.037 -0.015 0.000 0.646 216 A CB -0.333 18.734 19.000 0.111 0.000 0.806 216 A HN 0.508 nan 8.150 nan 0.000 0.448 217 Q N -0.288 119.494 119.800 -0.031 0.000 2.365 217 Q HA 0.176 4.514 4.340 -0.003 0.000 0.203 217 Q C 0.159 176.137 176.000 -0.037 0.000 0.929 217 Q CA 0.201 55.982 55.803 -0.037 0.000 0.948 217 Q CB 0.155 28.880 28.738 -0.022 0.000 1.043 217 Q HN 0.647 nan 8.270 nan 0.000 0.505 218 V N -3.403 116.488 119.914 -0.039 0.000 2.881 218 V HA 0.315 4.433 4.120 -0.003 0.000 0.316 218 V C 0.914 176.993 176.094 -0.024 0.000 1.070 218 V CA -0.952 61.336 62.300 -0.020 0.000 0.976 218 V CB 1.956 33.779 31.823 0.000 0.000 1.038 218 V HN -0.063 nan 8.190 nan 0.000 0.446 219 K N 0.698 121.110 120.400 0.019 0.000 2.074 219 K HA -0.228 4.091 4.320 -0.003 0.000 0.209 219 K C 1.960 178.638 176.600 0.129 0.000 1.048 219 K CA 2.292 58.619 56.287 0.066 0.000 0.926 219 K CB -0.189 32.391 32.500 0.134 0.000 0.713 219 K HN 0.974 nan 8.250 nan 0.000 0.444 220 E N 0.734 120.998 120.200 0.107 0.000 2.136 220 E HA -0.318 4.030 4.350 -0.003 0.000 0.202 220 E C 1.784 178.248 176.600 -0.228 0.000 1.019 220 E CA 1.643 58.053 56.400 0.017 0.000 0.819 220 E CB -0.283 29.335 29.700 -0.137 0.000 0.739 220 E HN 0.452 nan 8.360 nan 0.000 0.458 221 N N 0.254 118.787 118.700 -0.278 0.000 2.272 221 N HA -0.178 4.560 4.740 -0.003 0.000 0.185 221 N C 1.481 176.725 175.510 -0.445 0.000 1.014 221 N CA 0.816 53.603 53.050 -0.438 0.000 0.870 221 N CB 0.020 38.299 38.487 -0.347 0.000 0.975 221 N HN 0.147 nan 8.380 nan 0.000 0.433 222 K N -0.519 119.660 120.400 -0.368 0.000 2.360 222 K HA -0.099 4.219 4.320 -0.003 0.000 0.201 222 K C 0.608 176.808 176.600 -0.666 0.000 1.046 222 K CA 0.861 56.838 56.287 -0.517 0.000 0.945 222 K CB 0.002 32.117 32.500 -0.643 0.000 0.750 222 K HN 0.254 nan 8.250 nan 0.000 0.464 223 F N -0.406 119.333 119.950 -0.353 0.000 2.695 223 F HA 0.088 4.613 4.527 -0.003 0.000 0.303 223 F C 0.553 176.173 175.800 -0.299 0.000 1.091 223 F CA -0.314 57.520 58.000 -0.275 0.000 1.300 223 F CB 0.117 38.981 39.000 -0.226 0.000 1.071 223 F HN -0.058 nan 8.300 nan 0.000 0.578 224 H N 0.964 119.948 119.070 -0.142 0.000 2.767 224 H HA 0.184 4.738 4.556 -0.003 0.000 0.316 224 H C 1.207 176.498 175.328 -0.061 0.000 1.059 224 H CA 0.062 56.022 56.048 -0.148 0.000 1.461 224 H CB 1.677 31.219 29.762 -0.367 0.000 1.475 224 H HN 0.097 nan 8.280 nan 0.000 0.531 225 V N 1.540 121.548 119.914 0.156 0.000 3.643 225 V HA 0.331 4.450 4.120 -0.003 0.000 0.280 225 V C 0.775 176.942 176.094 0.121 0.000 1.351 225 V CA 0.087 62.455 62.300 0.112 0.000 1.073 225 V CB 0.063 31.950 31.823 0.106 0.000 0.863 225 V HN 0.540 nan 8.190 nan 0.000 0.436 226 R N -0.798 119.799 120.500 0.162 0.000 2.535 226 R HA 0.414 4.752 4.340 -0.003 0.000 0.274 226 R C -2.455 173.976 176.300 0.219 0.000 1.090 226 R CA -0.463 55.730 56.100 0.156 0.000 0.930 226 R CB 1.951 32.321 30.300 0.117 0.000 1.223 226 R HN 0.248 nan 8.270 nan 0.000 0.441 227 W N 5.011 126.262 121.300 -0.081 0.000 0.885 227 W HA 0.397 5.055 4.660 -0.003 0.000 0.320 227 W C -0.432 176.027 176.519 -0.100 0.000 0.884 227 W CA 0.760 58.004 57.345 -0.169 0.000 1.281 227 W CB 0.583 29.874 29.460 -0.282 0.000 1.324 227 W HN 1.045 nan 8.180 nan 0.000 0.495 228 G N 0.170 108.954 108.800 -0.027 0.000 2.217 228 G HA2 0.193 4.151 3.960 -0.003 0.000 0.173 228 G HA3 0.193 4.151 3.960 -0.003 0.000 0.173 228 G C 0.254 175.133 174.900 -0.034 0.000 1.324 228 G CA 0.067 45.122 45.100 -0.075 0.000 1.225 228 G HN 0.764 nan 8.290 nan 0.000 0.494 229 S N 0.923 116.607 115.700 -0.027 0.000 3.524 229 S HA -0.097 4.371 4.470 -0.003 0.000 0.377 229 S C -1.948 172.636 174.600 -0.027 0.000 0.949 229 S CA 1.418 59.610 58.200 -0.013 0.000 1.264 229 S CB -1.567 61.642 63.200 0.014 0.000 0.918 229 S HN 0.962 nan 8.310 nan 0.000 0.517 230 P HA 0.498 nan 4.420 nan 0.000 0.292 230 P C -0.573 176.658 177.300 -0.115 0.000 1.300 230 P CA -0.558 62.496 63.100 -0.076 0.000 0.900 230 P CB 1.092 32.741 31.700 -0.085 0.000 1.139 231 T N 1.624 116.108 114.554 -0.116 0.000 2.723 231 T HA 0.321 4.669 4.350 -0.003 0.000 0.297 231 T C -0.082 174.522 174.700 -0.159 0.000 0.925 231 T CA 0.324 62.336 62.100 -0.146 0.000 1.030 231 T CB -0.477 68.306 68.868 -0.141 0.000 0.905 231 T HN 0.275 nan 8.240 nan 0.000 0.502 232 T N 5.184 119.611 114.554 -0.212 0.000 2.788 232 T HA 0.493 4.841 4.350 -0.003 0.000 0.296 232 T C -0.697 173.873 174.700 -0.217 0.000 1.009 232 T CA -0.657 61.292 62.100 -0.252 0.000 0.949 232 T CB 0.587 69.193 68.868 -0.438 0.000 0.946 232 T HN 0.315 nan 8.240 nan 0.000 0.453 233 L N 3.531 124.675 121.223 -0.131 0.000 2.372 233 L HA 0.877 5.216 4.340 -0.003 0.000 0.274 233 L C -0.073 176.800 176.870 0.005 0.000 0.988 233 L CA 0.017 54.796 54.840 -0.102 0.000 0.833 233 L CB 0.924 42.892 42.059 -0.153 0.000 1.236 233 L HN 0.694 nan 8.230 nan 0.000 0.410 234 G N 2.129 110.986 108.800 0.096 0.000 3.137 234 G HA2 0.608 4.567 3.960 -0.003 0.000 0.196 234 G HA3 0.608 4.567 3.960 -0.003 0.000 0.196 234 G C -1.208 173.806 174.900 0.189 0.000 1.135 234 G CA -0.318 44.893 45.100 0.185 0.000 0.803 234 G HN 0.519 nan 8.290 nan 0.000 0.619 235 T N 0.311 114.966 114.554 0.167 0.000 3.071 235 T HA 0.479 4.827 4.350 -0.003 0.000 0.311 235 T C -0.813 173.808 174.700 -0.132 0.000 1.042 235 T CA -0.291 61.828 62.100 0.031 0.000 1.028 235 T CB 0.846 69.780 68.868 0.109 0.000 1.068 235 T HN 0.393 nan 8.240 nan 0.000 0.451 236 I N 5.742 126.140 120.570 -0.286 0.000 2.395 236 I HA 0.458 4.627 4.170 -0.003 0.000 0.289 236 I C 0.388 176.102 176.117 -0.671 0.000 1.023 236 I CA -0.445 60.715 61.300 -0.234 0.000 1.350 236 I CB 0.528 38.477 38.000 -0.085 0.000 1.409 236 I HN 0.550 nan 8.210 nan 0.000 0.507 237 H N 2.549 121.570 119.070 -0.081 0.000 2.960 237 H HA 0.313 4.868 4.556 -0.003 0.000 0.323 237 H C -0.563 174.669 175.328 -0.160 0.000 1.326 237 H CA -0.865 55.119 56.048 -0.107 0.000 1.124 237 H CB 1.548 31.251 29.762 -0.099 0.000 1.853 237 H HN 0.581 nan 8.280 nan 0.000 0.536 238 S N 0.579 116.285 115.700 0.010 0.000 2.589 238 S HA 0.082 4.550 4.470 -0.003 0.000 0.265 238 S C -1.871 172.665 174.600 -0.106 0.000 1.342 238 S CA -0.795 57.366 58.200 -0.066 0.000 1.005 238 S CB 1.210 64.385 63.200 -0.041 0.000 0.909 238 S HN 0.349 nan 8.310 nan 0.000 0.555 239 P HA -0.107 nan 4.420 nan 0.000 0.216 239 P C 1.511 178.731 177.300 -0.133 0.000 1.153 239 P CA 1.437 64.436 63.100 -0.169 0.000 0.844 239 P CB -0.079 31.554 31.700 -0.111 0.000 0.787 240 E N -0.401 119.750 120.200 -0.081 0.000 2.072 240 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 240 E C 1.320 177.870 176.600 -0.084 0.000 0.985 240 E CA 1.213 57.574 56.400 -0.066 0.000 0.801 240 E CB -1.094 28.584 29.700 -0.036 0.000 0.750 240 E HN 0.121 nan 8.360 nan 0.000 0.452 241 D N 0.927 121.274 120.400 -0.088 0.000 2.149 241 D HA -0.118 4.520 4.640 -0.003 0.000 0.198 241 D C 2.142 178.336 176.300 -0.178 0.000 0.990 241 D CA 0.994 54.921 54.000 -0.122 0.000 0.839 241 D CB -0.099 40.630 40.800 -0.118 0.000 0.948 241 D HN 0.110 nan 8.370 nan 0.000 0.460 242 V N 1.330 121.144 119.914 -0.166 0.000 2.343 242 V HA -0.202 3.917 4.120 -0.003 0.000 0.247 242 V C 2.364 178.336 176.094 -0.204 0.000 1.051 242 V CA 0.965 63.156 62.300 -0.182 0.000 1.036 242 V CB -0.200 31.505 31.823 -0.196 0.000 0.654 242 V HN 0.210 nan 8.190 nan 0.000 0.451 243 I N -0.249 120.196 120.570 -0.208 0.000 2.394 243 I HA -0.165 4.004 4.170 -0.003 0.000 0.251 243 I C 2.352 178.430 176.117 -0.064 0.000 1.136 243 I CA 1.485 62.678 61.300 -0.179 0.000 1.425 243 I CB -1.092 36.825 38.000 -0.138 0.000 1.079 243 I HN 0.364 nan 8.210 nan 0.000 0.425 244 K N 0.994 121.354 120.400 -0.067 0.000 2.148 244 K HA -0.040 4.279 4.320 -0.003 0.000 0.204 244 K C 2.187 178.769 176.600 -0.030 0.000 1.050 244 K CA 1.272 57.538 56.287 -0.036 0.000 0.942 244 K CB -0.052 32.417 32.500 -0.053 0.000 0.724 244 K HN 0.255 nan 8.250 nan 0.000 0.446 245 A N 0.950 123.728 122.820 -0.069 0.000 2.015 245 A HA -0.072 4.247 4.320 -0.003 0.000 0.219 245 A C 1.881 179.479 177.584 0.022 0.000 1.163 245 A CA 1.070 53.076 52.037 -0.051 0.000 0.646 245 A CB -0.353 18.581 19.000 -0.110 0.000 0.806 245 A HN 0.167 nan 8.150 nan 0.000 0.448 246 L N -1.251 119.997 121.223 0.043 0.000 2.509 246 L HA 0.052 4.390 4.340 -0.003 0.000 0.222 246 L C 2.803 179.890 176.870 0.361 0.000 1.123 246 L CA 0.430 55.361 54.840 0.152 0.000 0.856 246 L CB -0.414 41.645 42.059 -0.000 0.000 0.985 246 L HN 0.395 nan 8.230 nan 0.000 0.456 247 A N 0.927 123.889 122.820 0.236 0.000 1.835 247 A HA -0.157 4.161 4.320 -0.003 0.000 0.215 247 A C 0.865 178.487 177.584 0.062 0.000 1.199 247 A CA 1.466 53.604 52.037 0.167 0.000 0.615 247 A CB -0.714 18.324 19.000 0.062 0.000 0.838 247 A HN 0.462 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.426 120.400 0.044 0.000 6.856 248 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 248 D CA 0.000 54.008 54.000 0.014 0.000 0.868 248 D CB 0.000 40.803 40.800 0.005 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683