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 3n2l_1_F DATA FIRST_RESID 2 DATA SEQUENCE MKAYQREFIE FALEKQVLKF GEFTLKSGRK SPYFFNAGLF NTGRDLARLG DATA SEQUENCE RFYAAALVDS GIEFDVLFGP AYKGIPIATT TAVALADHHD VDTPYCFNRK DATA SEQUENCE EXXXXXXXXN LVGSKLEGRV MLVDDVITAG TAIRESMELI QANKADLAGV DATA SEQUENCE LVAIDRQXXX XXXXXAIQEV ERDFGCAVIS IVSLTDLITY LEQ 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.250 176.300 -0.083 0.000 1.140 2 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 2 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 3 K N 1.153 121.460 120.400 -0.155 0.000 2.219 3 K HA 0.639 4.959 4.320 -0.000 0.000 0.258 3 K C 1.099 177.621 176.600 -0.130 0.000 1.008 3 K CA 0.880 57.084 56.287 -0.138 0.000 0.928 3 K CB 1.012 33.397 32.500 -0.191 0.000 0.983 3 K HN 0.724 nan 8.250 nan 0.000 0.484 4 A N 1.575 124.397 122.820 0.003 0.000 1.873 4 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 4 A C 2.071 179.725 177.584 0.117 0.000 1.193 4 A CA 2.272 54.352 52.037 0.072 0.000 0.629 4 A CB -1.255 17.815 19.000 0.118 0.000 0.826 4 A HN 0.893 nan 8.150 nan 0.000 0.447 5 Y N -0.403 119.983 120.300 0.143 0.000 2.333 5 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 5 Y C 2.113 178.140 175.900 0.212 0.000 1.144 5 Y CA 1.490 59.745 58.100 0.258 0.000 1.228 5 Y CB -0.691 37.910 38.460 0.234 0.000 0.985 5 Y HN 0.409 nan 8.280 nan 0.000 0.542 6 Q N 0.571 120.087 119.800 -0.473 0.000 2.049 6 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 6 Q C 2.440 178.365 176.000 -0.125 0.000 0.971 6 Q CA 1.300 56.894 55.803 -0.349 0.000 0.833 6 Q CB -0.226 28.242 28.738 -0.449 0.000 0.896 6 Q HN 0.537 nan 8.270 nan 0.000 0.434 7 R N 1.193 121.655 120.500 -0.065 0.000 2.083 7 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 7 R C 1.818 178.122 176.300 0.006 0.000 1.137 7 R CA 1.696 57.818 56.100 0.036 0.000 0.951 7 R CB 0.077 30.444 30.300 0.112 0.000 0.851 7 R HN 0.272 nan 8.270 nan 0.000 0.434 8 E N -0.472 119.768 120.200 0.067 0.000 2.072 8 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 8 E C 1.710 178.211 176.600 -0.165 0.000 0.985 8 E CA 1.312 57.778 56.400 0.110 0.000 0.801 8 E CB -0.251 29.658 29.700 0.348 0.000 0.750 8 E HN 0.296 nan 8.360 nan 0.000 0.452 9 F N 1.596 121.158 119.950 -0.647 0.000 2.095 9 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 9 F C 1.913 177.463 175.800 -0.416 0.000 1.104 9 F CA 1.437 58.830 58.000 -1.013 0.000 1.232 9 F CB -0.190 38.336 39.000 -0.789 0.000 0.987 9 F HN -0.078 nan 8.300 nan 0.000 0.475 10 I N 0.269 120.537 120.570 -0.503 0.000 2.179 10 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 10 I C 2.552 178.264 176.117 -0.675 0.000 1.088 10 I CA 1.918 62.823 61.300 -0.659 0.000 1.357 10 I CB -0.706 36.903 38.000 -0.652 0.000 1.051 10 I HN 0.263 nan 8.210 nan 0.000 0.409 11 E N 0.964 120.830 120.200 -0.556 0.000 2.118 11 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 11 E C 2.211 178.751 176.600 -0.099 0.000 0.992 11 E CA 1.494 57.747 56.400 -0.244 0.000 0.804 11 E CB -0.156 29.563 29.700 0.033 0.000 0.741 11 E HN 0.435 nan 8.360 nan 0.000 0.458 12 F N 1.241 121.038 119.950 -0.255 0.000 2.075 12 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 12 F C 2.056 177.779 175.800 -0.128 0.000 1.113 12 F CA 1.784 59.700 58.000 -0.140 0.000 1.218 12 F CB -0.777 38.163 39.000 -0.100 0.000 0.984 12 F HN 0.059 nan 8.300 nan 0.000 0.472 13 A N 0.839 123.240 122.820 -0.698 0.000 1.930 13 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 13 A C 2.354 179.710 177.584 -0.379 0.000 1.175 13 A CA 1.648 53.304 52.037 -0.635 0.000 0.627 13 A CB -1.160 17.465 19.000 -0.624 0.000 0.815 13 A HN 0.537 nan 8.150 nan 0.000 0.443 14 L N -0.123 120.921 121.223 -0.299 0.000 2.056 14 L HA -0.208 4.131 4.340 -0.000 0.000 0.207 14 L C 2.731 179.536 176.870 -0.107 0.000 1.078 14 L CA 1.718 56.464 54.840 -0.157 0.000 0.749 14 L CB -0.677 41.315 42.059 -0.112 0.000 0.901 14 L HN 0.726 nan 8.230 nan 0.000 0.433 15 E N 1.107 121.252 120.200 -0.093 0.000 2.209 15 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 15 E C 1.208 177.779 176.600 -0.048 0.000 0.993 15 E CA 1.242 57.626 56.400 -0.026 0.000 0.819 15 E CB -0.100 29.622 29.700 0.037 0.000 0.745 15 E HN 0.497 nan 8.360 nan 0.000 0.477 16 K N 1.084 121.410 120.400 -0.123 0.000 2.397 16 K HA 0.022 4.341 4.320 -0.000 0.000 0.202 16 K C 0.037 176.537 176.600 -0.167 0.000 1.022 16 K CA 0.325 56.534 56.287 -0.129 0.000 1.141 16 K CB 0.473 32.880 32.500 -0.154 0.000 0.857 16 K HN 0.182 nan 8.250 nan 0.000 0.514 17 Q N -0.376 119.344 119.800 -0.133 0.000 2.385 17 Q HA -0.204 4.136 4.340 -0.000 0.000 0.311 17 Q C 0.503 176.403 176.000 -0.168 0.000 1.259 17 Q CA 0.759 56.498 55.803 -0.106 0.000 0.921 17 Q CB -2.738 25.969 28.738 -0.053 0.000 1.209 17 Q HN 0.191 nan 8.270 nan 0.000 0.473 18 V N -0.903 118.817 119.914 -0.324 0.000 2.535 18 V HA 0.016 4.136 4.120 -0.000 0.000 0.246 18 V C 1.113 176.993 176.094 -0.356 0.000 1.045 18 V CA 1.237 63.221 62.300 -0.527 0.000 1.058 18 V CB -0.007 31.149 31.823 -1.112 0.000 0.689 18 V HN 0.497 nan 8.190 nan 0.000 0.461 19 L N 1.380 122.516 121.223 -0.145 0.000 2.295 19 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 19 L C -0.423 176.517 176.870 0.116 0.000 1.035 19 L CA -0.005 54.899 54.840 0.107 0.000 0.806 19 L CB 0.895 43.029 42.059 0.125 0.000 1.214 19 L HN 0.097 nan 8.230 nan 0.000 0.426 20 K N 4.765 125.290 120.400 0.210 0.000 2.469 20 K HA 0.449 4.769 4.320 -0.000 0.000 0.254 20 K C -1.659 175.220 176.600 0.464 0.000 0.939 20 K CA -0.599 55.858 56.287 0.283 0.000 0.812 20 K CB 2.511 35.182 32.500 0.285 0.000 1.301 20 K HN 0.380 nan 8.250 nan 0.000 0.433 21 F N 0.815 120.976 119.950 0.351 0.000 2.443 21 F HA 0.725 5.252 4.527 -0.000 0.000 0.335 21 F C 0.311 176.333 175.800 0.371 0.000 1.104 21 F CA 0.309 58.535 58.000 0.376 0.000 1.013 21 F CB 1.614 40.743 39.000 0.215 0.000 1.136 21 F HN 0.718 nan 8.300 nan 0.000 0.470 22 G N 4.261 112.817 108.800 -0.407 0.000 2.360 22 G HA2 0.209 4.168 3.960 -0.000 0.000 0.276 22 G HA3 0.209 4.168 3.960 -0.000 0.000 0.276 22 G C -1.817 172.659 174.900 -0.706 0.000 1.256 22 G CA -0.945 43.787 45.100 -0.614 0.000 0.890 22 G HN 0.524 nan 8.290 nan 0.000 0.486 23 E N -0.071 119.644 120.200 -0.807 0.000 2.114 23 E HA 0.605 4.955 4.350 -0.000 0.000 0.266 23 E C -1.551 174.615 176.600 -0.724 0.000 0.896 23 E CA -0.239 55.839 56.400 -0.538 0.000 0.750 23 E CB 1.400 30.890 29.700 -0.349 0.000 1.121 23 E HN 0.262 nan 8.360 nan 0.000 0.413 24 F N 0.892 120.777 119.950 -0.108 0.000 2.547 24 F HA 0.272 4.799 4.527 -0.000 0.000 0.316 24 F C 0.372 176.136 175.800 -0.059 0.000 1.121 24 F CA -0.894 57.059 58.000 -0.078 0.000 0.911 24 F CB 2.289 41.273 39.000 -0.027 0.000 1.179 24 F HN 0.125 nan 8.300 nan 0.000 0.443 25 T N 5.325 119.952 114.554 0.121 0.000 2.727 25 T HA 0.558 4.908 4.350 -0.000 0.000 0.298 25 T C -0.155 174.600 174.700 0.091 0.000 0.942 25 T CA -0.365 61.776 62.100 0.069 0.000 0.997 25 T CB -0.178 68.702 68.868 0.020 0.000 0.917 25 T HN 0.425 nan 8.240 nan 0.000 0.487 26 L N 5.295 126.563 121.223 0.075 0.000 2.453 26 L HA 0.379 4.719 4.340 -0.000 0.000 0.261 26 L C 2.097 178.999 176.870 0.055 0.000 1.179 26 L CA -0.645 54.240 54.840 0.074 0.000 0.813 26 L CB 0.699 42.785 42.059 0.046 0.000 1.110 26 L HN 0.732 nan 8.230 nan 0.000 0.466 27 K N -0.263 120.171 120.400 0.058 0.000 2.211 27 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 27 K C 1.499 178.120 176.600 0.034 0.000 1.047 27 K CA 1.720 58.033 56.287 0.044 0.000 0.935 27 K CB -0.265 32.262 32.500 0.046 0.000 0.728 27 K HN 0.666 nan 8.250 nan 0.000 0.452 28 S N 0.039 115.759 115.700 0.034 0.000 2.547 28 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 28 S C 1.473 176.088 174.600 0.024 0.000 0.980 28 S CA 0.371 58.588 58.200 0.029 0.000 0.941 28 S CB -0.385 62.832 63.200 0.030 0.000 0.763 28 S HN 0.691 nan 8.310 nan 0.000 0.532 29 G N 0.949 109.763 108.800 0.024 0.000 2.141 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 29 G C 0.015 174.923 174.900 0.014 0.000 0.982 29 G CA 0.134 45.245 45.100 0.017 0.000 0.662 29 G HN 0.675 nan 8.290 nan 0.000 0.527 30 R N -0.022 120.487 120.500 0.016 0.000 2.832 30 R HA 0.634 4.973 4.340 -0.000 0.000 0.271 30 R C -0.254 176.052 176.300 0.011 0.000 0.996 30 R CA -0.801 55.305 56.100 0.011 0.000 0.977 30 R CB 0.853 31.160 30.300 0.012 0.000 1.168 30 R HN 0.057 nan 8.270 nan 0.000 0.482 31 K N 0.408 120.810 120.400 0.003 0.000 2.202 31 K HA 0.233 4.552 4.320 -0.000 0.000 0.264 31 K C -0.676 175.919 176.600 -0.008 0.000 1.010 31 K CA 0.120 56.407 56.287 0.001 0.000 0.940 31 K CB 1.213 33.704 32.500 -0.014 0.000 0.983 31 K HN 0.457 nan 8.250 nan 0.000 0.475 32 S N 1.385 117.086 115.700 0.002 0.000 2.536 32 S HA 0.438 4.908 4.470 -0.000 0.000 0.271 32 S C -2.385 172.233 174.600 0.029 0.000 1.134 32 S CA -1.483 56.682 58.200 -0.058 0.000 0.897 32 S CB 1.207 64.287 63.200 -0.200 0.000 1.094 32 S HN 0.432 nan 8.310 nan 0.000 0.473 33 P HA 0.164 nan 4.420 nan 0.000 0.245 33 P C -0.520 176.940 177.300 0.267 0.000 1.206 33 P CA 0.454 63.591 63.100 0.061 0.000 0.781 33 P CB -0.353 31.436 31.700 0.148 0.000 0.994 34 Y N -1.983 118.501 120.300 0.307 0.000 2.581 34 Y HA 0.746 5.296 4.550 -0.000 0.000 0.345 34 Y C -1.609 174.306 175.900 0.024 0.000 1.036 34 Y CA -2.458 55.801 58.100 0.265 0.000 1.042 34 Y CB 0.891 39.491 38.460 0.233 0.000 1.289 34 Y HN -0.237 nan 8.280 nan 0.000 0.471 35 F N 3.665 123.476 119.950 -0.231 0.000 2.561 35 F HA 0.741 5.268 4.527 -0.000 0.000 0.313 35 F C -2.377 173.420 175.800 -0.005 0.000 1.126 35 F CA -1.648 56.079 58.000 -0.455 0.000 0.918 35 F CB 1.642 39.842 39.000 -1.334 0.000 1.199 35 F HN 0.604 nan 8.300 nan 0.000 0.444 36 F N 6.427 125.861 119.950 -0.859 0.000 2.588 36 F HA 0.447 4.974 4.527 -0.000 0.000 0.318 36 F C -1.792 173.556 175.800 -0.754 0.000 1.155 36 F CA -0.497 57.162 58.000 -0.568 0.000 0.967 36 F CB 1.311 40.232 39.000 -0.132 0.000 1.236 36 F HN 0.503 nan 8.300 nan 0.000 0.455 37 N N 4.205 122.190 118.700 -1.192 0.000 2.581 37 N HA 0.425 5.164 4.740 -0.000 0.000 0.279 37 N C 0.087 175.187 175.510 -0.684 0.000 1.124 37 N CA 0.237 52.855 53.050 -0.720 0.000 0.833 37 N CB 1.758 39.961 38.487 -0.474 0.000 1.338 37 N HN 0.717 nan 8.380 nan 0.000 0.533 38 A N 2.311 124.892 122.820 -0.398 0.000 2.076 38 A HA 0.008 4.327 4.320 -0.000 0.000 0.220 38 A C 1.862 179.434 177.584 -0.020 0.000 1.160 38 A CA 1.707 53.700 52.037 -0.073 0.000 0.653 38 A CB -0.781 18.405 19.000 0.310 0.000 0.801 38 A HN 0.673 nan 8.150 nan 0.000 0.455 39 G N -0.365 108.383 108.800 -0.088 0.000 2.470 39 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 39 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 39 G C 1.341 176.187 174.900 -0.091 0.000 1.121 39 G CA 0.889 45.959 45.100 -0.051 0.000 0.766 39 G HN 0.492 nan 8.290 nan 0.000 0.553 40 L N -0.502 120.585 121.223 -0.227 0.000 2.395 40 L HA 0.252 4.592 4.340 -0.000 0.000 0.218 40 L C 0.496 177.221 176.870 -0.241 0.000 1.130 40 L CA -0.546 54.146 54.840 -0.247 0.000 0.826 40 L CB -0.180 41.687 42.059 -0.321 0.000 0.941 40 L HN 0.009 nan 8.230 nan 0.000 0.451 41 F N 1.794 121.696 119.950 -0.080 0.000 2.563 41 F HA -0.028 4.499 4.527 -0.000 0.000 0.363 41 F C 1.281 177.079 175.800 -0.004 0.000 1.123 41 F CA -0.004 57.980 58.000 -0.027 0.000 1.307 41 F CB 0.271 39.295 39.000 0.039 0.000 1.115 41 F HN 0.156 nan 8.300 nan 0.000 0.592 42 N N -1.527 117.303 118.700 0.216 0.000 2.118 42 N HA 0.082 4.822 4.740 -0.000 0.000 0.226 42 N C -0.351 175.220 175.510 0.101 0.000 1.305 42 N CA 0.088 53.208 53.050 0.117 0.000 0.890 42 N CB 0.123 38.646 38.487 0.060 0.000 1.118 42 N HN 0.491 nan 8.380 nan 0.000 0.511 43 T N -5.408 109.223 114.554 0.128 0.000 2.901 43 T HA 0.631 4.980 4.350 -0.000 0.000 0.293 43 T C 1.109 175.853 174.700 0.074 0.000 1.084 43 T CA -0.342 61.811 62.100 0.090 0.000 1.008 43 T CB 1.495 70.418 68.868 0.091 0.000 1.170 43 T HN -0.047 nan 8.240 nan 0.000 0.509 44 G N 0.342 109.169 108.800 0.045 0.000 2.440 44 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 44 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 44 G C 1.447 176.359 174.900 0.019 0.000 1.154 44 G CA 0.888 46.002 45.100 0.024 0.000 0.767 44 G HN 0.854 nan 8.290 nan 0.000 0.552 45 R N 0.257 120.777 120.500 0.034 0.000 2.096 45 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 45 R C 2.052 178.373 176.300 0.035 0.000 1.127 45 R CA 1.646 57.761 56.100 0.025 0.000 0.968 45 R CB -0.185 30.141 30.300 0.043 0.000 0.861 45 R HN 0.222 nan 8.270 nan 0.000 0.440 46 D N 0.503 120.970 120.400 0.111 0.000 2.097 46 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 46 D C 1.930 178.213 176.300 -0.028 0.000 0.989 46 D CA 1.199 55.297 54.000 0.162 0.000 0.827 46 D CB -0.214 40.731 40.800 0.242 0.000 0.966 46 D HN 0.260 nan 8.370 nan 0.000 0.456 47 L N 0.628 121.838 121.223 -0.022 0.000 2.046 47 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 47 L C 2.525 179.359 176.870 -0.060 0.000 1.077 47 L CA 1.195 56.007 54.840 -0.047 0.000 0.747 47 L CB -0.415 41.632 42.059 -0.020 0.000 0.896 47 L HN -0.017 nan 8.230 nan 0.000 0.432 48 A N 0.111 122.894 122.820 -0.062 0.000 1.902 48 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 48 A C 2.379 179.882 177.584 -0.135 0.000 1.181 48 A CA 1.599 53.592 52.037 -0.074 0.000 0.623 48 A CB -0.451 18.513 19.000 -0.061 0.000 0.818 48 A HN 0.320 nan 8.150 nan 0.000 0.443 49 R N -1.210 119.165 120.500 -0.209 0.000 2.066 49 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 49 R C 2.147 178.295 176.300 -0.252 0.000 1.131 49 R CA 1.337 57.208 56.100 -0.382 0.000 0.955 49 R CB -0.657 29.275 30.300 -0.614 0.000 0.851 49 R HN 0.466 nan 8.270 nan 0.000 0.432 50 L N 0.791 121.981 121.223 -0.056 0.000 2.051 50 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 50 L C 2.118 179.181 176.870 0.322 0.000 1.076 50 L CA 2.321 57.353 54.840 0.319 0.000 0.758 50 L CB -1.041 41.123 42.059 0.175 0.000 0.890 50 L HN 0.253 nan 8.230 nan 0.000 0.433 51 G N -1.053 107.809 108.800 0.103 0.000 2.418 51 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 51 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 51 G C 1.717 176.647 174.900 0.050 0.000 1.158 51 G CA 0.779 45.922 45.100 0.072 0.000 0.771 51 G HN 0.438 nan 8.290 nan 0.000 0.545 52 R N -0.756 119.686 120.500 -0.097 0.000 2.120 52 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 52 R C 2.278 178.447 176.300 -0.218 0.000 1.123 52 R CA 0.984 56.966 56.100 -0.196 0.000 0.975 52 R CB -0.387 29.651 30.300 -0.437 0.000 0.866 52 R HN 0.397 nan 8.270 nan 0.000 0.446 53 F N -0.854 119.113 119.950 0.028 0.000 2.206 53 F HA -0.103 4.423 4.527 -0.000 0.000 0.298 53 F C 1.870 177.598 175.800 -0.119 0.000 1.090 53 F CA 0.911 58.909 58.000 -0.002 0.000 1.323 53 F CB -0.613 38.441 39.000 0.090 0.000 1.028 53 F HN -0.062 nan 8.300 nan 0.000 0.492 54 Y N -0.221 120.100 120.300 0.035 0.000 2.200 54 Y HA -0.114 4.435 4.550 -0.000 0.000 0.290 54 Y C 2.503 178.335 175.900 -0.114 0.000 1.137 54 Y CA 1.126 59.189 58.100 -0.061 0.000 1.163 54 Y CB -0.886 37.547 38.460 -0.045 0.000 0.988 54 Y HN 0.007 nan 8.280 nan 0.000 0.518 55 A N -0.063 122.790 122.820 0.054 0.000 1.902 55 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 55 A C 2.410 179.817 177.584 -0.295 0.000 1.181 55 A CA 1.758 53.745 52.037 -0.083 0.000 0.623 55 A CB -1.216 17.786 19.000 0.004 0.000 0.818 55 A HN 0.406 nan 8.150 nan 0.000 0.443 56 A N -0.084 122.559 122.820 -0.296 0.000 1.877 56 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 56 A C 2.517 179.681 177.584 -0.699 0.000 1.186 56 A CA 2.111 53.825 52.037 -0.539 0.000 0.620 56 A CB -1.057 17.532 19.000 -0.684 0.000 0.822 56 A HN 1.072 nan 8.150 nan 0.000 0.443 57 A N -0.814 121.666 122.820 -0.568 0.000 1.933 57 A HA -0.040 4.279 4.320 -0.000 0.000 0.218 57 A C 2.092 179.586 177.584 -0.150 0.000 1.175 57 A CA 1.758 53.636 52.037 -0.266 0.000 0.628 57 A CB -0.546 18.393 19.000 -0.103 0.000 0.814 57 A HN 0.492 nan 8.150 nan 0.000 0.444 58 L N -0.301 120.839 121.223 -0.137 0.000 2.056 58 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 58 L C 2.510 179.353 176.870 -0.044 0.000 1.078 58 L CA 1.616 56.422 54.840 -0.056 0.000 0.749 58 L CB -0.581 41.464 42.059 -0.023 0.000 0.901 58 L HN 0.186 nan 8.230 nan 0.000 0.433 59 V N -0.372 119.450 119.914 -0.153 0.000 2.307 59 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 59 V C 2.288 178.331 176.094 -0.086 0.000 1.045 59 V CA 1.855 64.067 62.300 -0.148 0.000 1.024 59 V CB -0.643 31.002 31.823 -0.297 0.000 0.651 59 V HN 0.516 nan 8.190 nan 0.000 0.449 60 D N 0.434 120.767 120.400 -0.111 0.000 2.182 60 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 60 D C 2.246 178.554 176.300 0.013 0.000 0.986 60 D CA 1.567 55.553 54.000 -0.024 0.000 0.847 60 D CB -0.086 40.724 40.800 0.016 0.000 0.942 60 D HN 0.538 nan 8.370 nan 0.000 0.467 61 S N -1.133 114.571 115.700 0.006 0.000 2.406 61 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 61 S C 2.042 176.661 174.600 0.030 0.000 1.020 61 S CA 1.028 59.241 58.200 0.023 0.000 0.965 61 S CB -0.578 62.634 63.200 0.020 0.000 0.798 61 S HN 0.563 nan 8.310 nan 0.000 0.488 62 G N 1.090 109.909 108.800 0.031 0.000 2.153 62 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 62 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 62 G C 0.011 174.942 174.900 0.052 0.000 0.994 62 G CA 0.374 45.494 45.100 0.032 0.000 0.698 62 G HN 0.640 nan 8.290 nan 0.000 0.521 63 I N 0.836 121.460 120.570 0.089 0.000 2.416 63 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 63 I C 0.733 176.967 176.117 0.196 0.000 1.051 63 I CA -0.518 60.856 61.300 0.123 0.000 1.375 63 I CB 1.086 39.158 38.000 0.120 0.000 1.407 63 I HN 0.027 nan 8.210 nan 0.000 0.516 64 E N 7.610 127.881 120.200 0.119 0.000 2.301 64 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 64 E C -1.305 175.388 176.600 0.156 0.000 1.030 64 E CA -0.243 56.177 56.400 0.034 0.000 0.852 64 E CB 1.292 30.984 29.700 -0.014 0.000 1.060 64 E HN 0.400 nan 8.360 nan 0.000 0.401 65 F N 0.950 120.903 119.950 0.006 0.000 2.678 65 F HA 0.410 4.937 4.527 -0.001 0.000 0.308 65 F C -0.018 175.791 175.800 0.015 0.000 1.118 65 F CA -0.901 57.106 58.000 0.012 0.000 0.959 65 F CB 0.942 39.953 39.000 0.018 0.000 1.305 65 F HN 0.144 nan 8.300 nan 0.000 0.443 66 D N 1.087 121.579 120.400 0.153 0.000 2.392 66 D HA 0.218 4.857 4.640 -0.000 0.000 0.206 66 D C -0.126 176.280 176.300 0.176 0.000 1.046 66 D CA 0.837 54.874 54.000 0.061 0.000 0.865 66 D CB 1.586 42.413 40.800 0.044 0.000 0.969 66 D HN 0.236 nan 8.370 nan 0.000 0.509 67 V N 1.438 121.551 119.914 0.332 0.000 2.808 67 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 67 V C -0.997 175.293 176.094 0.326 0.000 1.099 67 V CA -0.990 61.483 62.300 0.288 0.000 0.920 67 V CB 3.002 34.933 31.823 0.180 0.000 1.014 67 V HN -0.115 nan 8.190 nan 0.000 0.425 68 L N 4.371 125.760 121.223 0.277 0.000 2.264 68 L HA 0.640 4.979 4.340 -0.000 0.000 0.289 68 L C -1.015 175.964 176.870 0.181 0.000 1.044 68 L CA 0.112 55.025 54.840 0.123 0.000 0.807 68 L CB 0.814 42.943 42.059 0.117 0.000 1.192 68 L HN 0.600 nan 8.230 nan 0.000 0.425 69 F N 3.654 123.603 119.950 -0.001 0.000 2.458 69 F HA 0.747 5.274 4.527 -0.001 0.000 0.336 69 F C 0.472 176.284 175.800 0.021 0.000 1.114 69 F CA -0.497 57.526 58.000 0.039 0.000 0.987 69 F CB 1.739 40.739 39.000 -0.000 0.000 1.130 69 F HN 0.518 nan 8.300 nan 0.000 0.458 70 G N 5.804 114.402 108.800 -0.337 0.000 2.437 70 G HA2 0.534 4.494 3.960 -0.000 0.000 0.315 70 G HA3 0.534 4.494 3.960 -0.000 0.000 0.315 70 G C -3.169 171.611 174.900 -0.200 0.000 1.210 70 G CA -1.779 43.216 45.100 -0.176 0.000 0.943 70 G HN 0.354 nan 8.290 nan 0.000 0.471 71 P HA 0.288 nan 4.420 nan 0.000 0.271 71 P C 0.218 177.531 177.300 0.022 0.000 1.216 71 P CA -0.103 63.113 63.100 0.192 0.000 0.776 71 P CB 1.115 32.923 31.700 0.179 0.000 0.881 72 A N 2.803 125.605 122.820 -0.030 0.000 2.425 72 A HA 0.152 4.472 4.320 -0.000 0.000 0.249 72 A C 0.023 177.552 177.584 -0.092 0.000 1.084 72 A CA 0.313 52.218 52.037 -0.220 0.000 0.781 72 A CB -0.383 18.312 19.000 -0.509 0.000 1.019 72 A HN 0.607 nan 8.150 nan 0.000 0.490 73 Y N 0.768 121.076 120.300 0.012 0.000 2.500 73 Y HA 0.068 4.618 4.550 -0.000 0.000 0.284 73 Y C 2.076 177.941 175.900 -0.058 0.000 1.118 73 Y CA 0.962 59.044 58.100 -0.029 0.000 1.241 73 Y CB 0.152 38.598 38.460 -0.023 0.000 1.171 73 Y HN 0.689 nan 8.280 nan 0.000 0.540 74 K N -0.044 120.432 120.400 0.127 0.000 2.280 74 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 74 K C 2.168 178.770 176.600 0.003 0.000 1.047 74 K CA 1.050 57.374 56.287 0.062 0.000 0.942 74 K CB -0.403 32.141 32.500 0.073 0.000 0.739 74 K HN 0.392 nan 8.250 nan 0.000 0.457 75 G N 1.244 110.035 108.800 -0.015 0.000 2.484 75 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 75 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 75 G C 1.422 176.230 174.900 -0.153 0.000 1.130 75 G CA 0.300 45.362 45.100 -0.063 0.000 0.784 75 G HN 0.136 nan 8.290 nan 0.000 0.543 76 I N 1.474 121.919 120.570 -0.208 0.000 2.163 76 I HA -0.070 4.100 4.170 -0.000 0.000 0.240 76 I C -0.031 175.896 176.117 -0.317 0.000 1.081 76 I CA 0.871 61.933 61.300 -0.397 0.000 1.353 76 I CB -0.984 36.615 38.000 -0.669 0.000 1.054 76 I HN 0.095 nan 8.210 nan 0.000 0.407 77 P HA -0.093 nan 4.420 nan 0.000 0.219 77 P C 1.946 179.145 177.300 -0.168 0.000 1.150 77 P CA 1.512 64.512 63.100 -0.167 0.000 0.814 77 P CB -0.006 31.643 31.700 -0.085 0.000 0.787 78 I N 0.259 120.723 120.570 -0.176 0.000 2.179 78 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 78 I C 2.538 178.476 176.117 -0.298 0.000 1.088 78 I CA 1.703 62.839 61.300 -0.275 0.000 1.357 78 I CB -0.835 36.952 38.000 -0.355 0.000 1.051 78 I HN -0.088 nan 8.210 nan 0.000 0.409 79 A N 0.007 122.682 122.820 -0.242 0.000 1.930 79 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 79 A C 2.361 179.828 177.584 -0.195 0.000 1.175 79 A CA 2.190 54.114 52.037 -0.188 0.000 0.627 79 A CB -0.946 17.980 19.000 -0.122 0.000 0.815 79 A HN 0.380 nan 8.150 nan 0.000 0.443 80 T N -1.023 113.383 114.554 -0.246 0.000 2.737 80 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 80 T C 2.115 176.696 174.700 -0.197 0.000 1.038 80 T CA 1.968 63.892 62.100 -0.293 0.000 1.144 80 T CB -0.496 68.193 68.868 -0.298 0.000 0.866 80 T HN 0.560 nan 8.240 nan 0.000 0.434 81 T N 0.973 115.434 114.554 -0.156 0.000 2.915 81 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 81 T C 2.029 176.686 174.700 -0.072 0.000 1.071 81 T CA 1.653 63.692 62.100 -0.102 0.000 1.132 81 T CB -0.637 68.184 68.868 -0.080 0.000 0.878 81 T HN 0.390 nan 8.240 nan 0.000 0.479 82 T N 1.489 115.986 114.554 -0.096 0.000 2.777 82 T HA 0.117 4.467 4.350 -0.000 0.000 0.266 82 T C 2.303 177.000 174.700 -0.006 0.000 1.040 82 T CA 1.105 63.181 62.100 -0.041 0.000 1.141 82 T CB -0.669 68.147 68.868 -0.086 0.000 0.868 82 T HN 0.462 nan 8.240 nan 0.000 0.444 83 A N 1.114 123.913 122.820 -0.034 0.000 1.908 83 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 83 A C 2.584 180.171 177.584 0.005 0.000 1.181 83 A CA 1.425 53.467 52.037 0.007 0.000 0.627 83 A CB -1.090 17.891 19.000 -0.031 0.000 0.818 83 A HN 0.345 nan 8.150 nan 0.000 0.445 84 V N -0.252 119.642 119.914 -0.034 0.000 2.261 84 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 84 V C 3.080 179.178 176.094 0.005 0.000 1.047 84 V CA 2.002 64.283 62.300 -0.031 0.000 1.015 84 V CB -1.248 30.542 31.823 -0.055 0.000 0.642 84 V HN 0.621 nan 8.190 nan 0.000 0.446 85 A N -0.466 122.385 122.820 0.052 0.000 1.940 85 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 85 A C 2.221 179.933 177.584 0.214 0.000 1.176 85 A CA 1.828 53.961 52.037 0.159 0.000 0.631 85 A CB -0.571 18.510 19.000 0.135 0.000 0.814 85 A HN 0.508 nan 8.150 nan 0.000 0.446 86 L N -1.004 120.318 121.223 0.165 0.000 2.046 86 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 86 L C 3.075 180.028 176.870 0.137 0.000 1.077 86 L CA 1.118 56.075 54.840 0.194 0.000 0.747 86 L CB -0.432 41.702 42.059 0.125 0.000 0.896 86 L HN 0.454 nan 8.230 nan 0.000 0.432 87 A N -0.512 122.341 122.820 0.055 0.000 1.872 87 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 87 A C 1.909 179.450 177.584 -0.072 0.000 1.187 87 A CA 1.653 53.691 52.037 0.002 0.000 0.614 87 A CB -0.361 18.634 19.000 -0.007 0.000 0.826 87 A HN 0.320 nan 8.150 nan 0.000 0.442 88 D N -1.247 119.056 120.400 -0.162 0.000 2.234 88 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 88 D C 1.348 177.287 176.300 -0.602 0.000 0.962 88 D CA 0.994 54.762 54.000 -0.386 0.000 0.855 88 D CB -0.196 40.291 40.800 -0.523 0.000 0.951 88 D HN 0.584 nan 8.370 nan 0.000 0.500 89 H N -1.254 117.744 119.070 -0.120 0.000 2.750 89 H HA 0.171 4.727 4.556 -0.000 0.000 0.263 89 H C 0.755 175.766 175.328 -0.528 0.000 0.964 89 H CA 0.464 56.314 56.048 -0.330 0.000 1.205 89 H CB 0.749 30.258 29.762 -0.421 0.000 1.454 89 H HN 0.306 nan 8.280 nan 0.000 0.503 90 H N -0.119 118.969 119.070 0.030 0.000 2.916 90 H HA 0.065 4.620 4.556 -0.000 0.000 0.262 90 H C -0.061 175.260 175.328 -0.010 0.000 1.178 90 H CA -0.035 56.020 56.048 0.012 0.000 1.090 90 H CB 1.241 31.011 29.762 0.013 0.000 1.657 90 H HN 0.124 nan 8.280 nan 0.000 0.601 91 D N 1.285 121.715 120.400 0.050 0.000 2.811 91 D HA -0.161 4.478 4.640 -0.000 0.000 0.231 91 D C -0.685 175.633 176.300 0.029 0.000 1.157 91 D CA 0.338 54.349 54.000 0.018 0.000 0.716 91 D CB -1.219 39.583 40.800 0.004 0.000 1.077 91 D HN 0.106 nan 8.370 nan 0.000 0.428 92 V N 1.380 121.326 119.914 0.054 0.000 2.334 92 V HA 0.279 4.399 4.120 -0.000 0.000 0.281 92 V C 0.170 176.282 176.094 0.030 0.000 1.016 92 V CA -0.752 61.564 62.300 0.026 0.000 0.832 92 V CB 1.729 33.567 31.823 0.026 0.000 0.999 92 V HN 0.100 nan 8.190 nan 0.000 0.439 93 D N 3.503 123.910 120.400 0.012 0.000 2.485 93 D HA 0.220 4.860 4.640 -0.000 0.000 0.221 93 D C 0.003 176.325 176.300 0.037 0.000 1.112 93 D CA 0.120 54.136 54.000 0.028 0.000 0.911 93 D CB 1.220 42.029 40.800 0.015 0.000 1.019 93 D HN 0.496 nan 8.370 nan 0.000 0.516 94 T N 3.463 118.066 114.554 0.083 0.000 2.829 94 T HA 0.509 4.858 4.350 -0.000 0.000 0.282 94 T C -2.451 172.346 174.700 0.162 0.000 0.990 94 T CA -2.063 60.108 62.100 0.120 0.000 1.028 94 T CB 0.995 70.008 68.868 0.242 0.000 0.951 94 T HN 0.155 nan 8.240 nan 0.000 0.460 95 P HA 0.180 nan 4.420 nan 0.000 0.267 95 P C -1.376 176.038 177.300 0.189 0.000 1.200 95 P CA 0.047 63.211 63.100 0.105 0.000 0.772 95 P CB 0.077 31.802 31.700 0.043 0.000 0.855 96 Y N 0.530 120.869 120.300 0.065 0.000 2.562 96 Y HA 0.793 5.343 4.550 0.000 0.000 0.343 96 Y C -0.939 174.978 175.900 0.029 0.000 1.025 96 Y CA -1.291 56.845 58.100 0.060 0.000 1.082 96 Y CB 1.064 39.555 38.460 0.052 0.000 1.264 96 Y HN 0.557 nan 8.280 nan 0.000 0.478 97 C N 4.072 123.431 119.300 0.098 0.000 3.170 97 C HA 0.861 5.320 4.460 -0.000 0.000 0.319 97 C C -1.479 173.324 174.990 -0.311 0.000 1.260 97 C CA -0.966 57.976 59.018 -0.127 0.000 1.374 97 C CB 0.431 28.176 27.740 0.008 0.000 1.739 97 C HN 1.005 nan 8.230 nan 0.000 0.479 98 F N 3.394 123.049 119.950 -0.493 0.000 2.692 98 F HA 0.767 5.294 4.527 0.000 0.000 0.320 98 F C -0.773 174.789 175.800 -0.397 0.000 1.123 98 F CA -0.743 56.770 58.000 -0.812 0.000 0.961 98 F CB 1.042 39.778 39.000 -0.440 0.000 1.383 98 F HN 0.663 nan 8.300 nan 0.000 0.483 99 N N 0.320 119.003 118.700 -0.028 0.000 2.402 99 N HA 0.487 5.227 4.740 -0.000 0.000 0.294 99 N C -1.555 174.010 175.510 0.091 0.000 1.203 99 N CA -0.967 52.128 53.050 0.075 0.000 0.838 99 N CB 1.839 40.475 38.487 0.249 0.000 1.306 99 N HN 0.788 nan 8.380 nan 0.000 0.510 100 R N 0.295 120.808 120.500 0.022 0.000 2.349 100 R HA 0.166 4.506 4.340 -0.000 0.000 0.299 100 R C 0.875 177.144 176.300 -0.051 0.000 1.027 100 R CA -0.666 55.426 56.100 -0.013 0.000 0.958 100 R CB 1.339 31.645 30.300 0.010 0.000 1.047 100 R HN 0.607 nan 8.270 nan 0.000 0.468 101 K N 2.137 122.446 120.400 -0.151 0.000 2.009 101 K HA -0.170 4.149 4.320 -0.000 0.000 0.210 101 K C -0.322 176.274 176.600 -0.007 0.000 1.049 101 K CA 1.535 57.761 56.287 -0.102 0.000 0.929 101 K CB -0.040 32.394 32.500 -0.109 0.000 0.714 101 K HN 0.674 nan 8.250 nan 0.000 0.440 112 L N 2.219 123.398 121.223 -0.074 0.000 2.362 112 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 112 L C -0.443 176.266 176.870 -0.268 0.000 1.002 112 L CA -0.968 53.791 54.840 -0.135 0.000 0.818 112 L CB 2.212 44.232 42.059 -0.065 0.000 1.298 112 L HN 0.163 nan 8.230 nan 0.000 0.420 113 V N 1.562 121.159 119.914 -0.529 0.000 2.604 113 V HA 0.951 5.071 4.120 -0.000 0.000 0.305 113 V C 0.427 176.112 176.094 -0.681 0.000 1.043 113 V CA 0.115 62.016 62.300 -0.666 0.000 0.888 113 V CB 1.196 32.378 31.823 -1.068 0.000 0.995 113 V HN 1.061 nan 8.190 nan 0.000 0.429 114 G N 3.675 112.188 108.800 -0.478 0.000 2.337 114 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.197 114 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.197 114 G C -0.176 174.474 174.900 -0.416 0.000 1.238 114 G CA -0.265 44.472 45.100 -0.604 0.000 1.119 114 G HN 0.782 nan 8.290 nan 0.000 0.514 115 S N 0.136 115.577 115.700 -0.431 0.000 2.589 115 S HA 0.398 4.868 4.470 -0.000 0.000 0.265 115 S C 0.743 175.260 174.600 -0.139 0.000 1.342 115 S CA 0.276 58.340 58.200 -0.226 0.000 1.005 115 S CB 0.985 64.084 63.200 -0.167 0.000 0.909 115 S HN 0.735 nan 8.310 nan 0.000 0.555 116 K N 0.704 121.052 120.400 -0.086 0.000 2.382 116 K HA 0.100 4.419 4.320 -0.000 0.000 0.275 116 K C -0.741 175.848 176.600 -0.018 0.000 1.009 116 K CA -0.430 55.827 56.287 -0.050 0.000 0.970 116 K CB 0.157 32.634 32.500 -0.039 0.000 0.934 116 K HN 0.288 nan 8.250 nan 0.000 0.479 117 L N 5.522 126.744 121.223 -0.002 0.000 2.363 117 L HA 0.150 4.490 4.340 -0.000 0.000 0.286 117 L C -0.660 176.215 176.870 0.010 0.000 1.106 117 L CA 0.728 55.581 54.840 0.023 0.000 0.859 117 L CB -0.169 41.905 42.059 0.026 0.000 1.223 117 L HN 0.725 nan 8.230 nan 0.000 0.446 118 E N 2.953 123.164 120.200 0.018 0.000 2.392 118 E HA 0.751 5.100 4.350 -0.000 0.000 0.279 118 E C 0.097 176.711 176.600 0.023 0.000 0.964 118 E CA -0.613 55.795 56.400 0.012 0.000 0.777 118 E CB 1.166 30.869 29.700 0.004 0.000 1.249 118 E HN 0.632 nan 8.360 nan 0.000 0.449 119 G N 1.817 110.628 108.800 0.018 0.000 2.512 119 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 119 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 119 G C -0.653 174.270 174.900 0.037 0.000 1.199 119 G CA -0.080 45.035 45.100 0.025 0.000 0.941 119 G HN 0.641 nan 8.290 nan 0.000 0.569 120 R N -0.603 119.932 120.500 0.059 0.000 2.297 120 R HA 0.553 4.892 4.340 -0.000 0.000 0.308 120 R C -0.430 175.947 176.300 0.128 0.000 1.029 120 R CA -0.525 55.624 56.100 0.081 0.000 0.929 120 R CB 1.759 32.115 30.300 0.095 0.000 1.046 120 R HN 0.406 nan 8.270 nan 0.000 0.461 121 V N 4.656 124.617 119.914 0.078 0.000 2.384 121 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 121 V C -0.353 175.745 176.094 0.007 0.000 1.020 121 V CA -0.761 61.578 62.300 0.065 0.000 0.850 121 V CB 1.464 33.283 31.823 -0.007 0.000 0.987 121 V HN 0.672 nan 8.190 nan 0.000 0.436 122 M N 6.556 126.127 119.600 -0.048 0.000 2.180 122 M HA 0.627 5.106 4.480 -0.000 0.000 0.350 122 M C -1.208 175.018 176.300 -0.124 0.000 1.125 122 M CA -0.070 55.109 55.300 -0.201 0.000 1.031 122 M CB 0.945 33.151 32.600 -0.656 0.000 1.623 122 M HN 0.442 nan 8.290 nan 0.000 0.451 123 L N 5.783 126.964 121.223 -0.071 0.000 2.379 123 L HA 0.779 5.119 4.340 -0.000 0.000 0.269 123 L C -0.652 176.207 176.870 -0.018 0.000 1.084 123 L CA -0.493 54.358 54.840 0.018 0.000 0.802 123 L CB 1.550 43.615 42.059 0.011 0.000 1.175 123 L HN 0.623 nan 8.230 nan 0.000 0.448 124 V N -1.832 118.083 119.914 0.002 0.000 2.709 124 V HA 0.873 4.993 4.120 -0.000 0.000 0.308 124 V C -1.011 175.075 176.094 -0.013 0.000 1.062 124 V CA -0.477 61.813 62.300 -0.016 0.000 0.901 124 V CB 1.943 33.679 31.823 -0.146 0.000 1.003 124 V HN 0.744 nan 8.190 nan 0.000 0.425 125 D N 1.124 121.561 120.400 0.062 0.000 2.768 125 D HA 0.272 4.912 4.640 -0.000 0.000 0.327 125 D C -0.057 176.369 176.300 0.209 0.000 1.302 125 D CA 0.351 54.399 54.000 0.080 0.000 0.897 125 D CB 2.568 43.418 40.800 0.083 0.000 1.420 125 D HN 0.720 nan 8.370 nan 0.000 0.494 126 D N -0.685 119.858 120.400 0.239 0.000 2.144 126 D HA 0.004 4.644 4.640 -0.000 0.000 0.207 126 D C 0.922 177.395 176.300 0.288 0.000 0.970 126 D CA 1.221 55.463 54.000 0.404 0.000 0.853 126 D CB -0.106 40.982 40.800 0.479 0.000 1.007 126 D HN 0.210 nan 8.370 nan 0.000 0.469 127 V N -2.895 117.146 119.914 0.211 0.000 3.049 127 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 127 V C 0.152 176.319 176.094 0.122 0.000 1.148 127 V CA -1.054 61.344 62.300 0.164 0.000 0.990 127 V CB 2.059 34.012 31.823 0.216 0.000 1.039 127 V HN -0.014 nan 8.190 nan 0.000 0.430 128 I N 2.405 123.043 120.570 0.113 0.000 3.875 128 I HA 0.113 4.283 4.170 -0.000 0.000 0.329 128 I C 1.948 178.118 176.117 0.087 0.000 1.295 128 I CA 1.495 62.847 61.300 0.087 0.000 1.129 128 I CB 0.146 38.190 38.000 0.073 0.000 1.008 128 I HN 0.999 nan 8.210 nan 0.000 0.413 129 T N -1.972 112.639 114.554 0.095 0.000 3.067 129 T HA 0.181 4.531 4.350 -0.000 0.000 0.261 129 T C 1.377 176.112 174.700 0.058 0.000 1.110 129 T CA 0.461 62.602 62.100 0.069 0.000 1.113 129 T CB -0.318 68.577 68.868 0.045 0.000 0.917 129 T HN 0.247 nan 8.240 nan 0.000 0.499 130 A N 1.319 124.177 122.820 0.064 0.000 3.074 130 A HA 0.661 4.981 4.320 -0.000 0.000 0.251 130 A C 1.826 179.446 177.584 0.059 0.000 1.695 130 A CA 0.012 52.085 52.037 0.060 0.000 1.343 130 A CB -1.207 17.831 19.000 0.064 0.000 1.078 130 A HN 0.494 nan 8.150 nan 0.000 0.644 131 G N 0.248 109.083 108.800 0.059 0.000 2.511 131 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.216 131 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.216 131 G C 1.622 176.556 174.900 0.056 0.000 1.218 131 G CA 1.655 46.791 45.100 0.060 0.000 0.788 131 G HN 0.511 nan 8.290 nan 0.000 0.560 132 T N 1.205 115.794 114.554 0.057 0.000 2.620 132 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 132 T C 2.636 177.365 174.700 0.049 0.000 1.044 132 T CA 2.845 64.978 62.100 0.056 0.000 1.161 132 T CB -0.630 68.270 68.868 0.054 0.000 0.862 132 T HN 0.428 nan 8.240 nan 0.000 0.438 133 A N 0.388 123.239 122.820 0.051 0.000 1.908 133 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 133 A C 2.351 179.957 177.584 0.036 0.000 1.181 133 A CA 1.824 53.891 52.037 0.050 0.000 0.627 133 A CB -0.680 18.358 19.000 0.062 0.000 0.818 133 A HN 0.686 nan 8.150 nan 0.000 0.445 134 I N -1.487 119.097 120.570 0.024 0.000 2.277 134 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 134 I C 2.702 178.762 176.117 -0.095 0.000 1.094 134 I CA 0.913 62.202 61.300 -0.019 0.000 1.393 134 I CB -0.348 37.647 38.000 -0.009 0.000 1.078 134 I HN 0.220 nan 8.210 nan 0.000 0.417 135 R N 0.844 121.320 120.500 -0.040 0.000 2.105 135 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 135 R C 2.128 178.410 176.300 -0.030 0.000 1.135 135 R CA 1.482 57.568 56.100 -0.023 0.000 0.967 135 R CB -0.261 30.130 30.300 0.152 0.000 0.861 135 R HN 0.476 nan 8.270 nan 0.000 0.442 136 E N -0.199 119.999 120.200 -0.003 0.000 2.106 136 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 136 E C 2.038 178.609 176.600 -0.049 0.000 0.984 136 E CA 1.120 57.523 56.400 0.004 0.000 0.806 136 E CB 0.078 29.794 29.700 0.026 0.000 0.750 136 E HN 0.195 nan 8.360 nan 0.000 0.458 137 S N 0.802 116.453 115.700 -0.081 0.000 2.368 137 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 137 S C 1.973 176.358 174.600 -0.358 0.000 1.029 137 S CA 1.058 59.157 58.200 -0.169 0.000 0.988 137 S CB -0.095 63.063 63.200 -0.071 0.000 0.838 137 S HN 0.182 nan 8.310 nan 0.000 0.462 138 M N 1.129 120.496 119.600 -0.389 0.000 2.117 138 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 138 M C 2.122 178.242 176.300 -0.300 0.000 1.065 138 M CA 1.373 56.358 55.300 -0.526 0.000 1.114 138 M CB -0.366 31.605 32.600 -1.050 0.000 1.361 138 M HN 0.272 nan 8.290 nan 0.000 0.408 139 E N 0.011 120.135 120.200 -0.127 0.000 2.110 139 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 139 E C 1.856 178.446 176.600 -0.017 0.000 0.988 139 E CA 1.157 57.593 56.400 0.059 0.000 0.804 139 E CB -0.226 29.540 29.700 0.110 0.000 0.745 139 E HN 0.315 nan 8.360 nan 0.000 0.458 140 L N 0.869 122.046 121.223 -0.078 0.000 2.056 140 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 140 L C 1.967 178.768 176.870 -0.115 0.000 1.078 140 L CA 1.437 56.232 54.840 -0.076 0.000 0.749 140 L CB -0.179 41.837 42.059 -0.072 0.000 0.901 140 L HN 0.103 nan 8.230 nan 0.000 0.433 141 I N -0.717 119.722 120.570 -0.219 0.000 2.179 141 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 141 I C 2.548 178.601 176.117 -0.107 0.000 1.088 141 I CA 1.518 62.685 61.300 -0.222 0.000 1.357 141 I CB -0.379 37.409 38.000 -0.352 0.000 1.051 141 I HN 0.383 nan 8.210 nan 0.000 0.409 142 Q N 0.384 120.142 119.800 -0.070 0.000 2.124 142 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 142 Q C 2.413 178.412 176.000 -0.003 0.000 0.977 142 Q CA 1.626 57.426 55.803 -0.006 0.000 0.850 142 Q CB -0.298 28.477 28.738 0.062 0.000 0.901 142 Q HN 0.595 nan 8.270 nan 0.000 0.429 143 A N 1.261 124.077 122.820 -0.007 0.000 2.070 143 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 143 A C 1.481 179.059 177.584 -0.010 0.000 1.159 143 A CA 1.024 53.059 52.037 -0.003 0.000 0.656 143 A CB -0.172 18.827 19.000 -0.001 0.000 0.800 143 A HN 0.282 nan 8.150 nan 0.000 0.453 144 N N -0.731 117.957 118.700 -0.021 0.000 2.314 144 N HA 0.067 4.806 4.740 -0.000 0.000 0.200 144 N C -0.358 175.143 175.510 -0.014 0.000 1.135 144 N CA 0.220 53.259 53.050 -0.018 0.000 0.835 144 N CB 0.498 38.971 38.487 -0.022 0.000 0.989 144 N HN 0.215 nan 8.380 nan 0.000 0.478 145 K N -1.254 119.140 120.400 -0.011 0.000 3.391 145 K HA -0.159 4.161 4.320 -0.000 0.000 0.307 145 K C -0.250 176.347 176.600 -0.006 0.000 1.304 145 K CA 0.754 57.038 56.287 -0.005 0.000 0.904 145 K CB -1.871 30.627 32.500 -0.004 0.000 1.293 145 K HN 0.358 nan 8.250 nan 0.000 0.470 146 A N 0.166 122.978 122.820 -0.013 0.000 2.281 146 A HA 0.620 4.940 4.320 -0.000 0.000 0.329 146 A C -0.311 177.267 177.584 -0.010 0.000 1.122 146 A CA -0.581 51.449 52.037 -0.011 0.000 0.850 146 A CB 0.717 19.706 19.000 -0.018 0.000 1.207 146 A HN 0.103 nan 8.150 nan 0.000 0.495 147 D N 0.033 120.433 120.400 0.000 0.000 2.277 147 D HA 0.483 5.123 4.640 -0.000 0.000 0.250 147 D C -0.641 175.655 176.300 -0.005 0.000 1.032 147 D CA 0.031 54.035 54.000 0.007 0.000 0.947 147 D CB 1.318 42.131 40.800 0.020 0.000 1.159 147 D HN 0.360 nan 8.370 nan 0.000 0.460 148 L N 1.550 122.770 121.223 -0.004 0.000 2.260 148 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 148 L C 1.241 178.114 176.870 0.006 0.000 1.057 148 L CA -0.459 54.364 54.840 -0.028 0.000 0.811 148 L CB 1.372 43.403 42.059 -0.047 0.000 1.184 148 L HN 0.477 nan 8.230 nan 0.000 0.429 149 A N 3.147 125.976 122.820 0.015 0.000 2.016 149 A HA 0.501 4.820 4.320 -0.000 0.000 0.217 149 A C 1.014 178.611 177.584 0.021 0.000 1.162 149 A CA 1.009 53.073 52.037 0.045 0.000 0.662 149 A CB -0.076 18.989 19.000 0.107 0.000 0.812 149 A HN 0.862 nan 8.150 nan 0.000 0.450 150 G N -3.020 105.770 108.800 -0.016 0.000 2.359 150 G HA2 0.409 4.368 3.960 -0.000 0.000 0.293 150 G HA3 0.409 4.368 3.960 -0.000 0.000 0.293 150 G C -1.602 173.265 174.900 -0.055 0.000 1.300 150 G CA -0.135 44.950 45.100 -0.024 0.000 0.888 150 G HN 0.722 nan 8.290 nan 0.000 0.541 151 V N 0.227 120.116 119.914 -0.041 0.000 2.638 151 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 151 V C -0.734 175.349 176.094 -0.019 0.000 1.052 151 V CA -0.733 61.545 62.300 -0.037 0.000 0.885 151 V CB 1.549 33.355 31.823 -0.030 0.000 0.999 151 V HN 1.056 nan 8.190 nan 0.000 0.424 152 L N 7.237 128.458 121.223 -0.003 0.000 2.305 152 L HA 0.861 5.201 4.340 -0.000 0.000 0.284 152 L C -0.214 176.716 176.870 0.100 0.000 1.013 152 L CA -0.012 54.840 54.840 0.021 0.000 0.819 152 L CB 1.580 43.657 42.059 0.029 0.000 1.227 152 L HN 0.621 nan 8.230 nan 0.000 0.417 153 V N 2.418 122.341 119.914 0.015 0.000 3.166 153 V HA 0.886 5.006 4.120 -0.000 0.000 0.317 153 V C 0.881 176.837 176.094 -0.230 0.000 1.136 153 V CA 0.021 62.333 62.300 0.019 0.000 1.035 153 V CB 0.905 32.729 31.823 0.002 0.000 1.110 153 V HN 0.826 nan 8.190 nan 0.000 0.450 154 A N 1.034 123.660 122.820 -0.323 0.000 1.874 154 A HA 0.410 4.729 4.320 -0.000 0.000 0.214 154 A C 0.870 178.079 177.584 -0.624 0.000 1.189 154 A CA 1.791 53.392 52.037 -0.727 0.000 0.615 154 A CB -0.305 18.107 19.000 -0.980 0.000 0.830 154 A HN 1.004 nan 8.150 nan 0.000 0.443 155 I N -1.176 119.087 120.570 -0.511 0.000 2.722 155 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 155 I C -2.250 173.597 176.117 -0.451 0.000 1.161 155 I CA -0.810 60.198 61.300 -0.486 0.000 1.032 155 I CB 2.192 39.846 38.000 -0.576 0.000 1.244 155 I HN 0.074 nan 8.210 nan 0.000 0.421 156 D N 4.742 124.923 120.400 -0.364 0.000 2.559 156 D HA 0.495 5.135 4.640 -0.000 0.000 0.250 156 D C -1.125 175.106 176.300 -0.115 0.000 1.135 156 D CA -0.479 53.412 54.000 -0.182 0.000 0.955 156 D CB 2.324 43.069 40.800 -0.093 0.000 1.442 156 D HN 0.401 nan 8.370 nan 0.000 0.471 157 R N 1.243 121.770 120.500 0.044 0.000 2.368 157 R HA 0.558 4.898 4.340 -0.000 0.000 0.302 157 R C -0.148 176.175 176.300 0.039 0.000 1.002 157 R CA -0.324 55.823 56.100 0.078 0.000 0.929 157 R CB 1.189 31.581 30.300 0.153 0.000 1.073 157 R HN 0.433 nan 8.270 nan 0.000 0.464 168 I N 1.520 122.133 120.570 0.072 0.000 2.361 168 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 168 I C 2.558 178.714 176.117 0.065 0.000 1.133 168 I CA 1.842 63.183 61.300 0.068 0.000 1.413 168 I CB -0.275 37.762 38.000 0.061 0.000 1.073 168 I HN 0.520 nan 8.210 nan 0.000 0.424 169 Q N 0.690 120.524 119.800 0.058 0.000 2.083 169 Q HA -0.211 4.128 4.340 -0.000 0.000 0.198 169 Q C 2.162 178.192 176.000 0.051 0.000 0.969 169 Q CA 1.570 57.403 55.803 0.049 0.000 0.838 169 Q CB -0.248 28.515 28.738 0.040 0.000 0.900 169 Q HN 0.642 nan 8.270 nan 0.000 0.436 170 E N 0.689 120.922 120.200 0.055 0.000 2.077 170 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 170 E C 1.984 178.637 176.600 0.088 0.000 0.989 170 E CA 1.451 57.881 56.400 0.051 0.000 0.800 170 E CB -0.278 29.451 29.700 0.049 0.000 0.746 170 E HN 0.100 nan 8.360 nan 0.000 0.452 171 V N 1.699 121.698 119.914 0.141 0.000 2.332 171 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 171 V C 2.192 178.429 176.094 0.238 0.000 1.055 171 V CA 2.330 64.784 62.300 0.256 0.000 1.038 171 V CB -0.519 31.404 31.823 0.167 0.000 0.651 171 V HN 0.308 nan 8.190 nan 0.000 0.450 172 E N -0.767 119.510 120.200 0.128 0.000 2.274 172 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 172 E C 2.422 179.064 176.600 0.070 0.000 0.996 172 E CA 0.647 57.105 56.400 0.096 0.000 0.840 172 E CB 0.018 29.755 29.700 0.062 0.000 0.772 172 E HN 0.536 nan 8.360 nan 0.000 0.491 173 R N 0.145 120.671 120.500 0.043 0.000 2.146 173 R HA -0.006 4.333 4.340 -0.000 0.000 0.206 173 R C 1.492 177.758 176.300 -0.057 0.000 1.049 173 R CA 0.672 56.772 56.100 0.000 0.000 1.029 173 R CB 0.162 30.457 30.300 -0.008 0.000 0.949 173 R HN 0.044 nan 8.270 nan 0.000 0.471 174 D N 0.214 120.547 120.400 -0.112 0.000 2.144 174 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 174 D C 0.151 176.104 176.300 -0.578 0.000 0.984 174 D CA 1.298 55.075 54.000 -0.373 0.000 0.834 174 D CB 0.075 40.569 40.800 -0.511 0.000 0.955 174 D HN -0.020 nan 8.370 nan 0.000 0.465 175 F N -1.102 118.844 119.950 -0.006 0.000 2.523 175 F HA 0.533 5.060 4.527 -0.001 0.000 0.329 175 F C 1.487 177.283 175.800 -0.006 0.000 1.061 175 F CA -1.196 56.798 58.000 -0.011 0.000 0.967 175 F CB 1.623 40.613 39.000 -0.017 0.000 1.218 175 F HN -0.267 nan 8.300 nan 0.000 0.480 176 G N 0.235 109.130 108.800 0.157 0.000 3.562 176 G HA2 0.357 4.317 3.960 -0.000 0.000 0.279 176 G HA3 0.357 4.317 3.960 -0.000 0.000 0.279 176 G C -0.501 174.447 174.900 0.080 0.000 1.314 176 G CA -0.120 45.031 45.100 0.085 0.000 1.189 176 G HN 0.763 nan 8.290 nan 0.000 0.562 177 C N -1.524 117.835 119.300 0.099 0.000 2.971 177 C HA 0.921 5.381 4.460 -0.000 0.000 0.310 177 C C 0.522 175.544 174.990 0.053 0.000 1.285 177 C CA -1.036 58.020 59.018 0.063 0.000 1.593 177 C CB 1.329 29.096 27.740 0.045 0.000 2.076 177 C HN 0.527 nan 8.230 nan 0.000 0.472 178 A N 1.203 124.044 122.820 0.035 0.000 2.322 178 A HA 0.679 4.999 4.320 -0.000 0.000 0.269 178 A C -0.382 177.213 177.584 0.017 0.000 1.094 178 A CA -0.381 51.672 52.037 0.027 0.000 0.807 178 A CB 0.310 19.323 19.000 0.022 0.000 1.047 178 A HN 1.370 nan 8.150 nan 0.000 0.487 179 V N 3.491 123.415 119.914 0.017 0.000 2.357 179 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 179 V C 0.032 176.123 176.094 -0.004 0.000 1.018 179 V CA -0.151 62.153 62.300 0.007 0.000 0.841 179 V CB 0.603 32.437 31.823 0.018 0.000 0.991 179 V HN 0.757 nan 8.190 nan 0.000 0.437 180 I N 2.721 123.280 120.570 -0.018 0.000 2.863 180 I HA 0.986 5.155 4.170 -0.000 0.000 0.311 180 I C 0.069 176.145 176.117 -0.069 0.000 1.026 180 I CA -0.467 60.813 61.300 -0.035 0.000 1.077 180 I CB 2.434 40.418 38.000 -0.027 0.000 1.262 180 I HN 0.589 nan 8.210 nan 0.000 0.461 181 S N 2.617 118.256 115.700 -0.102 0.000 2.632 181 S HA 0.574 5.044 4.470 -0.000 0.000 0.289 181 S C 0.482 174.953 174.600 -0.215 0.000 1.115 181 S CA -0.866 57.225 58.200 -0.182 0.000 0.889 181 S CB 1.920 65.003 63.200 -0.196 0.000 1.116 181 S HN 0.726 nan 8.310 nan 0.000 0.486 182 I N 0.630 120.976 120.570 -0.373 0.000 2.202 182 I HA -0.016 4.154 4.170 -0.000 0.000 0.242 182 I C 0.790 176.745 176.117 -0.271 0.000 1.091 182 I CA 1.183 62.260 61.300 -0.372 0.000 1.368 182 I CB -0.121 37.379 38.000 -0.833 0.000 1.058 182 I HN 0.672 nan 8.210 nan 0.000 0.410 183 V N -2.771 116.964 119.914 -0.299 0.000 3.141 183 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 183 V C -0.311 175.668 176.094 -0.190 0.000 1.157 183 V CA -0.758 61.421 62.300 -0.202 0.000 1.041 183 V CB 1.651 33.400 31.823 -0.124 0.000 1.071 183 V HN 0.173 nan 8.190 nan 0.000 0.441 184 S N 1.087 116.700 115.700 -0.145 0.000 2.718 184 S HA 0.587 5.057 4.470 -0.000 0.000 0.300 184 S C 0.635 175.164 174.600 -0.119 0.000 1.117 184 S CA -0.227 57.897 58.200 -0.126 0.000 1.002 184 S CB 1.596 64.749 63.200 -0.077 0.000 1.092 184 S HN 1.289 nan 8.310 nan 0.000 0.542 185 L N 1.517 122.686 121.223 -0.090 0.000 2.079 185 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 185 L C 2.331 179.185 176.870 -0.027 0.000 1.081 185 L CA 2.252 57.081 54.840 -0.019 0.000 0.752 185 L CB -1.598 40.526 42.059 0.109 0.000 0.896 185 L HN 0.961 nan 8.230 nan 0.000 0.433 186 T N -0.637 113.901 114.554 -0.026 0.000 2.788 186 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 186 T C 1.451 176.119 174.700 -0.054 0.000 1.044 186 T CA 1.409 63.489 62.100 -0.034 0.000 1.139 186 T CB -0.331 68.524 68.868 -0.021 0.000 0.867 186 T HN 0.397 nan 8.240 nan 0.000 0.454 187 D N 1.053 121.417 120.400 -0.059 0.000 2.097 187 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 187 D C 2.074 178.349 176.300 -0.042 0.000 0.989 187 D CA 0.594 54.563 54.000 -0.052 0.000 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