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 2wqu_1_E DATA FIRST_RESID 37 DATA SEQUENCE TITVPTPIKQ IFSDDAFAET IKDNLKKKSV TDAVTQNELN SIDQIIANNS DATA SEQUENCE DIKSVQGIQY LPNVTKLFLN GNKLTDIKPL ANLKNLGWLF LDENKVKDLS DATA SEQUENCE SLKDLKKLKS LSLEHNGISD INGLVHLPQL ESLYLGNNKI TDITVLSRLT DATA SEQUENCE KLDTLSLEDN QISDIVPLAG LTKLQNLYLS KNHISDLRAL AGLKNLDVLE DATA SEQUENCE LFSQECLNKP INHQSNLVVP NTVKNTDGSL VTPEIISDDG DYEKPNVKWH DATA SEQUENCE LPEFTNEVSF IFYQPVTIGK AKARFHGRVT QPLK 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.762 174.700 0.104 0.000 1.109 37 T CA 0.000 62.227 62.100 0.212 0.000 1.349 37 T CB 0.000 68.934 68.868 0.111 0.000 0.612 38 I N 4.070 124.639 120.570 -0.002 0.000 2.396 38 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 38 I C 1.287 177.382 176.117 -0.038 0.000 1.056 38 I CA -0.059 61.181 61.300 -0.099 0.000 1.365 38 I CB 1.254 39.120 38.000 -0.225 0.000 1.407 38 I HN 0.799 nan 8.210 nan 0.000 0.509 39 T N 3.544 118.081 114.554 -0.028 0.000 2.939 39 T HA 0.091 4.441 4.350 -0.000 0.000 0.254 39 T C 0.891 175.580 174.700 -0.018 0.000 1.041 39 T CA 0.724 62.817 62.100 -0.012 0.000 1.142 39 T CB -0.297 68.569 68.868 -0.004 0.000 0.874 39 T HN 0.643 nan 8.240 nan 0.000 0.452 40 V N -0.078 119.819 119.914 -0.028 0.000 2.966 40 V HA 0.705 4.824 4.120 -0.000 0.000 0.317 40 V C -3.030 173.042 176.094 -0.036 0.000 1.070 40 V CA -2.991 59.294 62.300 -0.026 0.000 1.008 40 V CB 0.915 32.724 31.823 -0.023 0.000 1.070 40 V HN 0.026 nan 8.190 nan 0.000 0.457 41 P HA 0.423 nan 4.420 nan 0.000 0.271 41 P C -0.563 176.716 177.300 -0.035 0.000 1.216 41 P CA 0.278 63.361 63.100 -0.027 0.000 0.771 41 P CB 0.601 32.292 31.700 -0.015 0.000 0.864 42 T N 3.802 118.330 114.554 -0.043 0.000 2.916 42 T HA 0.426 4.776 4.350 -0.000 0.000 0.298 42 T C -2.794 171.889 174.700 -0.028 0.000 1.031 42 T CA -1.714 60.355 62.100 -0.051 0.000 0.993 42 T CB 1.458 70.267 68.868 -0.099 0.000 1.045 42 T HN 0.114 nan 8.240 nan 0.000 0.454 43 P HA 0.217 nan 4.420 nan 0.000 0.265 43 P C 0.917 178.242 177.300 0.042 0.000 1.193 43 P CA -0.113 62.994 63.100 0.012 0.000 0.765 43 P CB 0.376 32.083 31.700 0.011 0.000 0.823 44 I N 2.140 122.762 120.570 0.088 0.000 2.315 44 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 44 I C 2.308 178.557 176.117 0.221 0.000 1.125 44 I CA 1.580 63.006 61.300 0.210 0.000 1.392 44 I CB -0.384 37.697 38.000 0.134 0.000 1.065 44 I HN 0.516 nan 8.210 nan 0.000 0.424 45 K N 0.831 121.300 120.400 0.115 0.000 2.063 45 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 45 K C 2.100 178.750 176.600 0.084 0.000 1.048 45 K CA 1.735 58.081 56.287 0.099 0.000 0.928 45 K CB -0.038 32.496 32.500 0.057 0.000 0.713 45 K HN 0.446 nan 8.250 nan 0.000 0.442 46 Q N -0.119 119.704 119.800 0.039 0.000 2.172 46 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 46 Q C 2.104 178.076 176.000 -0.046 0.000 0.964 46 Q CA 0.947 56.750 55.803 -0.000 0.000 0.855 46 Q CB 0.111 28.835 28.738 -0.022 0.000 0.918 46 Q HN 0.347 nan 8.270 nan 0.000 0.444 47 I N -0.564 119.942 120.570 -0.106 0.000 2.235 47 I HA -0.131 4.039 4.170 -0.000 0.000 0.241 47 I C 0.172 176.082 176.117 -0.345 0.000 1.085 47 I CA 0.682 61.775 61.300 -0.344 0.000 1.378 47 I CB 0.243 37.855 38.000 -0.647 0.000 1.076 47 I HN 0.012 nan 8.210 nan 0.000 0.415 48 F N 1.342 121.354 119.950 0.103 0.000 2.309 48 F HA 0.167 4.694 4.527 -0.000 0.000 0.366 48 F C 1.649 177.540 175.800 0.152 0.000 1.104 48 F CA -0.591 57.521 58.000 0.186 0.000 1.179 48 F CB 0.470 39.579 39.000 0.181 0.000 1.437 48 F HN -0.054 nan 8.300 nan 0.000 0.528 49 S N -0.341 115.502 115.700 0.237 0.000 2.382 49 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 49 S C 0.701 175.396 174.600 0.158 0.000 1.027 49 S CA 0.622 58.914 58.200 0.153 0.000 0.991 49 S CB -0.238 63.020 63.200 0.098 0.000 0.823 49 S HN 0.655 nan 8.310 nan 0.000 0.469 50 D N 1.476 121.995 120.400 0.199 0.000 2.389 50 D HA 0.019 4.659 4.640 -0.000 0.000 0.247 50 D C 0.429 176.836 176.300 0.178 0.000 1.128 50 D CA -0.032 54.068 54.000 0.166 0.000 0.884 50 D CB 1.043 41.937 40.800 0.157 0.000 1.194 50 D HN -0.013 nan 8.370 nan 0.000 0.441 51 D N 3.225 123.696 120.400 0.118 0.000 2.097 51 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 51 D C 1.765 178.118 176.300 0.088 0.000 0.989 51 D CA 1.580 55.635 54.000 0.091 0.000 0.827 51 D CB -0.055 40.781 40.800 0.061 0.000 0.966 51 D HN 0.527 nan 8.370 nan 0.000 0.456 52 A N -0.626 122.253 122.820 0.099 0.000 1.968 52 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 52 A C 2.128 179.785 177.584 0.122 0.000 1.169 52 A CA 0.766 52.856 52.037 0.089 0.000 0.638 52 A CB -0.896 18.155 19.000 0.084 0.000 0.812 52 A HN 0.330 nan 8.150 nan 0.000 0.446 53 F N 0.906 120.860 119.950 0.006 0.000 2.163 53 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 53 F C 2.509 178.247 175.800 -0.103 0.000 1.094 53 F CA 0.662 58.648 58.000 -0.023 0.000 1.290 53 F CB -0.508 38.515 39.000 0.039 0.000 1.017 53 F HN 0.243 nan 8.300 nan 0.000 0.483 54 A N -0.228 122.580 122.820 -0.021 0.000 1.908 54 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 54 A C 2.083 179.546 177.584 -0.202 0.000 1.181 54 A CA 1.964 53.923 52.037 -0.131 0.000 0.627 54 A CB -0.908 18.139 19.000 0.077 0.000 0.818 54 A HN 0.415 nan 8.150 nan 0.000 0.445 55 E N -0.448 119.686 120.200 -0.111 0.000 2.110 55 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 55 E C 2.075 178.579 176.600 -0.159 0.000 0.988 55 E CA 1.825 58.166 56.400 -0.100 0.000 0.804 55 E CB -0.441 29.235 29.700 -0.040 0.000 0.745 55 E HN 0.585 nan 8.360 nan 0.000 0.458 56 T N 1.018 115.440 114.554 -0.220 0.000 2.708 56 T HA -0.122 4.227 4.350 -0.000 0.000 0.266 56 T C 1.724 176.207 174.700 -0.361 0.000 1.037 56 T CA 1.181 63.127 62.100 -0.256 0.000 1.146 56 T CB -0.140 68.565 68.868 -0.271 0.000 0.865 56 T HN 0.107 nan 8.240 nan 0.000 0.435 57 I N 1.653 121.867 120.570 -0.593 0.000 2.226 57 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 57 I C 2.470 178.394 176.117 -0.321 0.000 1.100 57 I CA 1.465 62.409 61.300 -0.594 0.000 1.374 57 I CB -1.032 36.354 38.000 -1.023 0.000 1.057 57 I HN 0.327 nan 8.210 nan 0.000 0.413 58 K N 1.021 121.269 120.400 -0.252 0.000 2.009 58 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 58 K C 1.782 178.314 176.600 -0.113 0.000 1.049 58 K CA 2.155 58.357 56.287 -0.141 0.000 0.929 58 K CB -0.119 32.320 32.500 -0.103 0.000 0.714 58 K HN 0.115 nan 8.250 nan 0.000 0.440 59 D N 0.528 120.858 120.400 -0.117 0.000 2.104 59 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 59 D C 1.765 178.013 176.300 -0.086 0.000 0.994 59 D CA 0.986 54.933 54.000 -0.088 0.000 0.830 59 D CB -0.478 40.273 40.800 -0.080 0.000 0.959 59 D HN 0.345 nan 8.370 nan 0.000 0.452 60 N N 0.185 118.817 118.700 -0.113 0.000 2.104 60 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 60 N C 1.756 177.221 175.510 -0.075 0.000 1.024 60 N CA 0.737 53.730 53.050 -0.095 0.000 0.853 60 N CB -0.065 38.349 38.487 -0.121 0.000 1.008 60 N HN 0.193 nan 8.380 nan 0.000 0.424 61 L N 0.587 121.760 121.223 -0.083 0.000 2.492 61 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 61 L C 0.414 177.257 176.870 -0.044 0.000 1.132 61 L CA 0.275 55.081 54.840 -0.056 0.000 0.850 61 L CB -0.055 41.972 42.059 -0.054 0.000 0.966 61 L HN 0.080 nan 8.230 nan 0.000 0.454 62 K N 0.345 120.715 120.400 -0.050 0.000 3.125 62 K HA -0.144 4.176 4.320 -0.000 0.000 0.268 62 K C -0.420 176.160 176.600 -0.033 0.000 1.078 62 K CA 0.482 56.745 56.287 -0.040 0.000 0.775 62 K CB -1.106 31.375 32.500 -0.032 0.000 1.253 62 K HN 0.179 nan 8.250 nan 0.000 0.486 63 K N 0.696 121.073 120.400 -0.038 0.000 2.090 63 K HA 0.221 4.540 4.320 -0.000 0.000 0.249 63 K C 1.005 177.588 176.600 -0.028 0.000 0.995 63 K CA -0.395 55.875 56.287 -0.029 0.000 0.914 63 K CB 0.863 33.346 32.500 -0.029 0.000 1.057 63 K HN 0.042 nan 8.250 nan 0.000 0.462 64 K N 0.014 120.402 120.400 -0.020 0.000 2.284 64 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 64 K C 0.665 177.255 176.600 -0.016 0.000 1.048 64 K CA 0.344 56.620 56.287 -0.018 0.000 0.987 64 K CB 0.514 33.006 32.500 -0.013 0.000 0.800 64 K HN 0.430 nan 8.250 nan 0.000 0.486 65 S N -0.732 114.959 115.700 -0.015 0.000 2.541 65 S HA 0.161 4.631 4.470 -0.000 0.000 0.271 65 S C 0.663 175.258 174.600 -0.009 0.000 1.133 65 S CA -0.834 57.360 58.200 -0.010 0.000 0.876 65 S CB 1.693 64.890 63.200 -0.005 0.000 1.105 65 S HN -0.011 nan 8.310 nan 0.000 0.470 66 V N 1.845 121.756 119.914 -0.005 0.000 2.913 66 V HA 0.015 4.135 4.120 -0.000 0.000 0.260 66 V C 1.980 178.085 176.094 0.018 0.000 1.098 66 V CA 2.109 64.412 62.300 0.005 0.000 1.121 66 V CB -1.910 29.920 31.823 0.011 0.000 0.714 66 V HN 0.996 nan 8.190 nan 0.000 0.487 67 T N -2.906 111.655 114.554 0.012 0.000 3.160 67 T HA 0.018 4.367 4.350 -0.000 0.000 0.257 67 T C 0.430 175.135 174.700 0.009 0.000 1.147 67 T CA 0.220 62.327 62.100 0.012 0.000 1.064 67 T CB -0.699 68.174 68.868 0.008 0.000 0.949 67 T HN 0.527 nan 8.240 nan 0.000 0.526 68 D N 2.286 122.690 120.400 0.006 0.000 2.345 68 D HA 0.519 5.158 4.640 -0.000 0.000 0.247 68 D C 0.082 176.387 176.300 0.009 0.000 1.108 68 D CA -0.104 53.899 54.000 0.004 0.000 0.894 68 D CB 1.239 42.038 40.800 -0.002 0.000 1.203 68 D HN 0.454 nan 8.370 nan 0.000 0.430 69 A N 1.592 124.415 122.820 0.004 0.000 2.363 69 A HA 0.480 4.800 4.320 -0.000 0.000 0.270 69 A C 0.293 177.880 177.584 0.006 0.000 1.121 69 A CA -0.537 51.502 52.037 0.002 0.000 0.800 69 A CB 0.409 19.405 19.000 -0.005 0.000 1.052 69 A HN 0.394 nan 8.150 nan 0.000 0.493 70 V N 0.357 120.278 119.914 0.012 0.000 2.994 70 V HA 0.946 5.065 4.120 -0.000 0.000 0.318 70 V C 0.113 176.208 176.094 0.002 0.000 1.085 70 V CA -0.059 62.253 62.300 0.019 0.000 0.998 70 V CB 1.423 33.281 31.823 0.058 0.000 1.063 70 V HN 1.174 nan 8.190 nan 0.000 0.447 71 T N -1.103 113.456 114.554 0.008 0.000 2.930 71 T HA 0.443 4.792 4.350 -0.000 0.000 0.290 71 T C 0.500 175.209 174.700 0.014 0.000 1.052 71 T CA -0.232 61.869 62.100 0.001 0.000 1.017 71 T CB 1.884 70.754 68.868 0.004 0.000 1.137 71 T HN 0.700 nan 8.240 nan 0.000 0.511 72 Q N 0.749 120.555 119.800 0.010 0.000 2.124 72 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 72 Q C 1.933 177.959 176.000 0.045 0.000 0.977 72 Q CA 1.859 57.683 55.803 0.035 0.000 0.850 72 Q CB -0.630 28.130 28.738 0.037 0.000 0.901 72 Q HN 0.671 nan 8.270 nan 0.000 0.429 73 N N 0.423 119.142 118.700 0.031 0.000 2.036 73 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 73 N C 1.552 177.081 175.510 0.033 0.000 1.037 73 N CA 1.723 54.791 53.050 0.030 0.000 0.855 73 N CB -0.248 38.251 38.487 0.020 0.000 1.033 73 N HN 0.438 nan 8.380 nan 0.000 0.423 74 E N 0.407 120.625 120.200 0.030 0.000 2.110 74 E HA -0.079 4.270 4.350 -0.000 0.000 0.193 74 E C 2.074 178.701 176.600 0.045 0.000 0.988 74 E CA 0.632 57.050 56.400 0.029 0.000 0.804 74 E CB -0.065 29.648 29.700 0.022 0.000 0.745 74 E HN 0.312 nan 8.360 nan 0.000 0.458 75 L N 0.892 122.157 121.223 0.069 0.000 2.109 75 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 75 L C 1.911 178.842 176.870 0.101 0.000 1.086 75 L CA 0.530 55.435 54.840 0.108 0.000 0.760 75 L CB -0.372 41.781 42.059 0.157 0.000 0.910 75 L HN 0.147 nan 8.230 nan 0.000 0.437 76 N N 0.079 118.829 118.700 0.082 0.000 2.223 76 N HA -0.156 4.583 4.740 -0.000 0.000 0.185 76 N C 1.999 177.545 175.510 0.059 0.000 1.016 76 N CA 1.658 54.752 53.050 0.073 0.000 0.863 76 N CB -0.242 38.280 38.487 0.059 0.000 0.983 76 N HN 0.355 nan 8.380 nan 0.000 0.429 77 S N -0.044 115.684 115.700 0.048 0.000 2.522 77 S HA 0.089 4.558 4.470 -0.000 0.000 0.227 77 S C 0.853 175.473 174.600 0.034 0.000 0.986 77 S CA -0.176 58.045 58.200 0.035 0.000 0.929 77 S CB -0.326 62.888 63.200 0.023 0.000 0.769 77 S HN 0.159 nan 8.310 nan 0.000 0.529 78 I N 2.817 123.414 120.570 0.044 0.000 2.494 78 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 78 I C 1.078 177.227 176.117 0.053 0.000 1.106 78 I CA -0.004 61.319 61.300 0.038 0.000 1.369 78 I CB 0.826 38.851 38.000 0.040 0.000 1.410 78 I HN 0.163 nan 8.210 nan 0.000 0.523 79 D N 5.073 125.498 120.400 0.040 0.000 2.301 79 D HA -0.001 4.639 4.640 -0.000 0.000 0.206 79 D C 0.178 176.515 176.300 0.061 0.000 0.979 79 D CA 0.748 54.778 54.000 0.049 0.000 0.874 79 D CB 0.585 41.402 40.800 0.028 0.000 0.968 79 D HN 0.691 nan 8.370 nan 0.000 0.510 80 Q N -0.637 119.193 119.800 0.050 0.000 2.545 80 Q HA 0.328 4.668 4.340 -0.000 0.000 0.273 80 Q C -1.618 174.415 176.000 0.055 0.000 0.975 80 Q CA -0.748 55.093 55.803 0.063 0.000 0.876 80 Q CB 0.761 29.516 28.738 0.028 0.000 1.472 80 Q HN 0.008 nan 8.270 nan 0.000 0.389 81 I N 2.460 123.087 120.570 0.094 0.000 2.420 81 I HA 0.340 4.509 4.170 -0.000 0.000 0.282 81 I C -1.081 175.111 176.117 0.124 0.000 1.019 81 I CA -0.938 60.418 61.300 0.094 0.000 1.130 81 I CB 1.412 39.502 38.000 0.150 0.000 1.262 81 I HN 0.536 nan 8.210 nan 0.000 0.454 82 I N 6.378 126.997 120.570 0.081 0.000 2.291 82 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 82 I C 0.601 176.792 176.117 0.123 0.000 1.050 82 I CA 0.150 61.521 61.300 0.117 0.000 1.245 82 I CB 1.243 39.248 38.000 0.007 0.000 1.405 82 I HN 0.649 nan 8.210 nan 0.000 0.478 83 A N 6.097 129.025 122.820 0.180 0.000 3.292 83 A HA 0.280 4.600 4.320 -0.000 0.000 0.231 83 A C 0.010 177.669 177.584 0.126 0.000 0.952 83 A CA -0.767 51.352 52.037 0.135 0.000 1.044 83 A CB -0.323 18.762 19.000 0.142 0.000 1.236 83 A HN 0.618 nan 8.150 nan 0.000 0.525 84 N N -0.077 118.719 118.700 0.160 0.000 2.444 84 N HA 0.049 4.789 4.740 -0.000 0.000 0.255 84 N C -0.213 175.331 175.510 0.058 0.000 1.255 84 N CA 0.265 53.359 53.050 0.073 0.000 0.933 84 N CB 0.051 38.611 38.487 0.123 0.000 1.143 84 N HN 0.238 nan 8.380 nan 0.000 0.453 85 N N -0.916 117.796 118.700 0.019 0.000 2.699 85 N HA -0.172 4.568 4.740 -0.000 0.000 0.256 85 N C -0.893 174.634 175.510 0.027 0.000 0.993 85 N CA 0.995 54.056 53.050 0.017 0.000 0.759 85 N CB -1.150 37.349 38.487 0.020 0.000 0.906 85 N HN 0.543 nan 8.380 nan 0.000 0.541 86 S N -0.546 115.175 115.700 0.034 0.000 2.749 86 S HA 0.142 4.612 4.470 -0.000 0.000 0.246 86 S C 0.304 174.930 174.600 0.043 0.000 1.023 86 S CA -0.135 58.090 58.200 0.041 0.000 1.012 86 S CB 0.460 63.696 63.200 0.059 0.000 0.942 86 S HN 0.570 nan 8.310 nan 0.000 0.531 87 D N 1.223 121.642 120.400 0.031 0.000 3.012 87 D HA -0.168 4.472 4.640 -0.000 0.000 0.222 87 D C -0.436 175.888 176.300 0.040 0.000 1.167 87 D CA 0.471 54.488 54.000 0.029 0.000 0.854 87 D CB -1.510 39.307 40.800 0.028 0.000 1.107 87 D HN 0.500 nan 8.370 nan 0.000 0.421 88 I N 0.414 121.013 120.570 0.048 0.000 2.471 88 I HA 0.084 4.254 4.170 -0.000 0.000 0.286 88 I C 1.573 177.697 176.117 0.013 0.000 1.079 88 I CA 0.113 61.449 61.300 0.059 0.000 1.398 88 I CB 1.051 39.099 38.000 0.081 0.000 1.403 88 I HN -0.004 nan 8.210 nan 0.000 0.530 89 K N 3.320 123.728 120.400 0.014 0.000 2.373 89 K HA 0.225 4.545 4.320 -0.000 0.000 0.200 89 K C 0.183 176.766 176.600 -0.027 0.000 1.054 89 K CA 0.111 56.396 56.287 -0.003 0.000 1.065 89 K CB 0.835 33.343 32.500 0.013 0.000 0.886 89 K HN 0.533 nan 8.250 nan 0.000 0.546 90 S N 0.514 116.181 115.700 -0.055 0.000 2.570 90 S HA 0.133 4.602 4.470 -0.000 0.000 0.286 90 S C -0.370 174.075 174.600 -0.258 0.000 1.143 90 S CA -0.826 57.315 58.200 -0.099 0.000 0.921 90 S CB 1.610 64.795 63.200 -0.025 0.000 1.108 90 S HN 0.034 nan 8.310 nan 0.000 0.456 91 V N 2.116 121.805 119.914 -0.375 0.000 3.252 91 V HA 0.470 4.590 4.120 -0.000 0.000 0.350 91 V C 0.425 176.396 176.094 -0.205 0.000 1.329 91 V CA -0.165 61.711 62.300 -0.706 0.000 1.258 91 V CB -0.543 30.903 31.823 -0.628 0.000 1.208 91 V HN 0.759 nan 8.190 nan 0.000 0.462 92 Q N 1.754 121.532 119.800 -0.037 0.000 2.300 92 Q HA 0.472 4.812 4.340 -0.000 0.000 0.280 92 Q C 1.263 177.384 176.000 0.202 0.000 1.033 92 Q CA 1.684 57.526 55.803 0.064 0.000 0.903 92 Q CB 0.562 29.331 28.738 0.053 0.000 1.195 92 Q HN 1.036 nan 8.270 nan 0.000 0.386 93 G N 3.815 112.700 108.800 0.142 0.000 2.254 93 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.225 93 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.225 93 G C 0.701 175.782 174.900 0.302 0.000 1.003 93 G CA 0.141 45.272 45.100 0.051 0.000 0.622 93 G HN 0.696 nan 8.290 nan 0.000 0.507 94 I N 1.290 122.135 120.570 0.458 0.000 2.756 94 I HA -0.082 4.088 4.170 -0.000 0.000 0.262 94 I C 2.544 178.777 176.117 0.193 0.000 1.225 94 I CA 1.825 63.399 61.300 0.456 0.000 1.472 94 I CB 0.034 38.244 38.000 0.351 0.000 1.094 94 I HN 0.334 nan 8.210 nan 0.000 0.454 95 Q N 0.012 119.812 119.800 -0.000 0.000 2.173 95 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 95 Q C 1.174 177.034 176.000 -0.233 0.000 0.989 95 Q CA 1.999 57.672 55.803 -0.217 0.000 0.872 95 Q CB -0.446 27.992 28.738 -0.499 0.000 0.909 95 Q HN 0.646 nan 8.270 nan 0.000 0.420 96 Y N -1.017 119.313 120.300 0.050 0.000 2.462 96 Y HA 0.182 4.731 4.550 -0.000 0.000 0.293 96 Y C -0.231 175.728 175.900 0.097 0.000 1.195 96 Y CA -0.313 57.814 58.100 0.045 0.000 1.276 96 Y CB 0.391 38.845 38.460 -0.010 0.000 1.082 96 Y HN -0.032 nan 8.280 nan 0.000 0.514 97 L N 2.707 124.068 121.223 0.230 0.000 2.426 97 L HA 0.299 4.639 4.340 -0.000 0.000 0.255 97 L C -1.591 175.360 176.870 0.134 0.000 1.080 97 L CA -1.785 53.174 54.840 0.198 0.000 0.960 97 L CB 0.803 43.002 42.059 0.233 0.000 1.326 97 L HN -0.109 nan 8.230 nan 0.000 0.441 98 P HA -0.054 nan 4.420 nan 0.000 0.223 98 P C 0.501 177.848 177.300 0.078 0.000 1.151 98 P CA 0.983 64.129 63.100 0.077 0.000 0.787 98 P CB 0.505 32.244 31.700 0.066 0.000 0.788 99 N N -0.483 118.269 118.700 0.086 0.000 2.280 99 N HA 0.015 4.755 4.740 -0.000 0.000 0.192 99 N C 0.315 175.883 175.510 0.096 0.000 1.109 99 N CA -0.055 53.044 53.050 0.082 0.000 0.855 99 N CB 0.177 38.707 38.487 0.072 0.000 0.974 99 N HN 0.016 nan 8.380 nan 0.000 0.482 100 V N 2.829 122.809 119.914 0.109 0.000 2.458 100 V HA -0.034 4.085 4.120 -0.000 0.000 0.287 100 V C 1.347 177.528 176.094 0.145 0.000 1.009 100 V CA 0.891 63.266 62.300 0.125 0.000 1.091 100 V CB 0.231 32.140 31.823 0.143 0.000 0.960 100 V HN 0.389 nan 8.190 nan 0.000 0.476 101 T N 2.969 117.622 114.554 0.165 0.000 3.022 101 T HA 0.235 4.584 4.350 -0.000 0.000 0.250 101 T C 0.514 175.420 174.700 0.343 0.000 1.060 101 T CA 0.209 62.452 62.100 0.239 0.000 1.013 101 T CB 0.053 69.079 68.868 0.264 0.000 0.982 101 T HN 0.634 nan 8.240 nan 0.000 0.508 102 K N 0.725 121.283 120.400 0.263 0.000 2.513 102 K HA 0.608 4.928 4.320 -0.000 0.000 0.251 102 K C -2.017 174.726 176.600 0.239 0.000 0.939 102 K CA -0.916 55.549 56.287 0.296 0.000 0.793 102 K CB 1.676 34.264 32.500 0.146 0.000 1.241 102 K HN 0.145 nan 8.250 nan 0.000 0.431 103 L N 5.030 126.434 121.223 0.301 0.000 2.376 103 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 103 L C -1.242 175.837 176.870 0.348 0.000 0.987 103 L CA -0.892 54.112 54.840 0.273 0.000 0.828 103 L CB 1.458 43.653 42.059 0.226 0.000 1.249 103 L HN 0.636 nan 8.230 nan 0.000 0.409 104 F N 5.417 125.433 119.950 0.111 0.000 2.359 104 F HA 0.460 4.987 4.527 -0.000 0.000 0.369 104 F C -0.190 175.663 175.800 0.089 0.000 1.084 104 F CA -0.322 57.725 58.000 0.078 0.000 1.096 104 F CB 0.661 39.623 39.000 -0.063 0.000 1.335 104 F HN 0.297 nan 8.300 nan 0.000 0.457 105 L N 4.543 125.682 121.223 -0.140 0.000 3.288 105 L HA 0.281 4.621 4.340 -0.000 0.000 0.293 105 L C -0.008 176.743 176.870 -0.198 0.000 1.294 105 L CA -0.487 54.295 54.840 -0.096 0.000 1.006 105 L CB -0.447 41.607 42.059 -0.008 0.000 1.407 105 L HN 0.391 nan 8.230 nan 0.000 0.592 106 N N 1.128 119.564 118.700 -0.441 0.000 2.381 106 N HA 0.167 4.907 4.740 -0.000 0.000 0.241 106 N C 1.324 176.736 175.510 -0.163 0.000 1.279 106 N CA 1.163 54.016 53.050 -0.329 0.000 0.896 106 N CB 0.464 38.663 38.487 -0.480 0.000 1.118 106 N HN 0.350 nan 8.380 nan 0.000 0.438 107 G N -0.064 108.673 108.800 -0.106 0.000 2.283 107 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 107 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 107 G C 0.144 175.021 174.900 -0.039 0.000 1.029 107 G CA 0.179 45.241 45.100 -0.064 0.000 0.840 107 G HN 0.613 nan 8.290 nan 0.000 0.505 108 N N -0.663 118.013 118.700 -0.039 0.000 2.776 108 N HA 0.480 5.219 4.740 -0.000 0.000 0.319 108 N C 0.572 176.071 175.510 -0.017 0.000 1.316 108 N CA -0.534 52.504 53.050 -0.019 0.000 0.890 108 N CB 0.583 39.060 38.487 -0.016 0.000 1.165 108 N HN 0.196 nan 8.380 nan 0.000 0.596 109 K N 0.842 121.235 120.400 -0.012 0.000 3.045 109 K HA 0.395 4.715 4.320 -0.000 0.000 0.211 109 K C -0.537 176.053 176.600 -0.017 0.000 1.141 109 K CA -0.138 56.143 56.287 -0.010 0.000 1.036 109 K CB 0.147 32.646 32.500 -0.002 0.000 0.851 109 K HN 0.252 nan 8.250 nan 0.000 0.462 110 L N 1.189 122.396 121.223 -0.028 0.000 2.416 110 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 110 L C 1.543 178.398 176.870 -0.026 0.000 1.161 110 L CA 0.156 54.973 54.840 -0.038 0.000 0.845 110 L CB 0.829 42.857 42.059 -0.052 0.000 1.119 110 L HN 0.344 nan 8.230 nan 0.000 0.464 111 T N -3.135 111.404 114.554 -0.025 0.000 2.971 111 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 111 T C -0.092 174.596 174.700 -0.020 0.000 1.022 111 T CA 0.021 62.110 62.100 -0.017 0.000 0.980 111 T CB 0.051 68.912 68.868 -0.012 0.000 1.044 111 T HN 0.726 nan 8.240 nan 0.000 0.501 112 D N 0.677 121.060 120.400 -0.028 0.000 2.639 112 D HA 0.363 5.003 4.640 -0.000 0.000 0.271 112 D C -0.383 175.894 176.300 -0.039 0.000 1.254 112 D CA -1.051 52.931 54.000 -0.028 0.000 0.810 112 D CB 0.541 41.327 40.800 -0.024 0.000 1.351 112 D HN 0.297 nan 8.370 nan 0.000 0.427 113 I N -2.900 117.649 120.570 -0.035 0.000 3.241 113 I HA 0.373 4.543 4.170 -0.000 0.000 0.333 113 I C 0.674 176.771 176.117 -0.034 0.000 1.534 113 I CA -0.871 60.406 61.300 -0.038 0.000 0.979 113 I CB 0.475 38.457 38.000 -0.029 0.000 1.497 113 I HN 0.152 nan 8.210 nan 0.000 0.530 114 K N 1.678 122.057 120.400 -0.035 0.000 2.097 114 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 114 K C -0.666 175.911 176.600 -0.039 0.000 1.049 114 K CA 1.470 57.736 56.287 -0.035 0.000 0.933 114 K CB -1.041 31.440 32.500 -0.032 0.000 0.717 114 K HN 0.382 nan 8.250 nan 0.000 0.442 115 P HA -0.138 nan 4.420 nan 0.000 0.221 115 P C 0.863 178.145 177.300 -0.030 0.000 1.145 115 P CA 1.071 64.146 63.100 -0.042 0.000 0.795 115 P CB 0.034 31.711 31.700 -0.038 0.000 0.775 116 L N -1.722 119.489 121.223 -0.020 0.000 2.478 116 L HA 0.015 4.355 4.340 -0.000 0.000 0.223 116 L C 2.324 179.188 176.870 -0.011 0.000 1.140 116 L CA 0.564 55.403 54.840 -0.002 0.000 0.842 116 L CB -1.017 41.046 42.059 0.007 0.000 0.953 116 L HN -0.049 nan 8.230 nan 0.000 0.452 117 A N 0.766 123.570 122.820 -0.026 0.000 1.971 117 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 117 A C 1.647 179.213 177.584 -0.030 0.000 1.182 117 A CA 1.952 53.969 52.037 -0.033 0.000 0.649 117 A CB -0.380 18.594 19.000 -0.042 0.000 0.818 117 A HN 0.522 nan 8.150 nan 0.000 0.458 118 N N -0.509 118.173 118.700 -0.030 0.000 2.338 118 N HA 0.247 4.986 4.740 -0.000 0.000 0.251 118 N C -0.777 174.728 175.510 -0.008 0.000 1.199 118 N CA -0.026 53.008 53.050 -0.026 0.000 0.879 118 N CB 0.594 39.057 38.487 -0.040 0.000 1.159 118 N HN 0.380 nan 8.380 nan 0.000 0.514 119 L N 1.439 122.667 121.223 0.008 0.000 2.389 119 L HA 0.247 4.587 4.340 -0.000 0.000 0.265 119 L C 1.313 178.203 176.870 0.032 0.000 1.167 119 L CA -0.094 54.765 54.840 0.032 0.000 1.045 119 L CB 0.245 42.337 42.059 0.055 0.000 1.351 119 L HN -0.177 nan 8.230 nan 0.000 0.419 120 K N 0.403 120.818 120.400 0.024 0.000 2.365 120 K HA -0.016 4.303 4.320 -0.000 0.000 0.199 120 K C 1.072 177.689 176.600 0.027 0.000 1.045 120 K CA 0.570 56.868 56.287 0.018 0.000 0.962 120 K CB 0.175 32.682 32.500 0.011 0.000 0.759 120 K HN 0.495 nan 8.250 nan 0.000 0.469 121 N N 0.876 119.604 118.700 0.047 0.000 2.336 121 N HA -0.019 4.721 4.740 -0.000 0.000 0.189 121 N C -0.121 175.439 175.510 0.084 0.000 1.113 121 N CA 0.051 53.138 53.050 0.062 0.000 0.858 121 N CB 0.172 38.705 38.487 0.076 0.000 0.970 121 N HN 0.059 nan 8.380 nan 0.000 0.471 122 L N 1.039 122.308 121.223 0.076 0.000 2.477 122 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 122 L C 1.313 178.214 176.870 0.052 0.000 1.157 122 L CA 0.342 55.244 54.840 0.103 0.000 0.889 122 L CB 0.682 42.795 42.059 0.090 0.000 1.158 122 L HN 0.075 nan 8.230 nan 0.000 0.473 123 G N 4.772 113.629 108.800 0.094 0.000 2.747 123 G HA2 0.052 4.011 3.960 -0.000 0.000 0.202 123 G HA3 0.052 4.011 3.960 -0.000 0.000 0.202 123 G C -0.201 174.460 174.900 -0.397 0.000 1.090 123 G CA -0.219 44.733 45.100 -0.246 0.000 0.779 123 G HN 0.526 nan 8.290 nan 0.000 0.535 124 W N 0.433 121.837 121.300 0.174 0.000 2.619 124 W HA 0.651 5.311 4.660 -0.000 0.000 0.327 124 W C -1.553 175.162 176.519 0.328 0.000 1.027 124 W CA -0.919 56.602 57.345 0.294 0.000 1.233 124 W CB 1.981 31.660 29.460 0.365 0.000 1.370 124 W HN -0.111 nan 8.180 nan 0.000 0.453 125 L N 4.403 125.877 121.223 0.417 0.000 2.349 125 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 125 L C -1.765 175.226 176.870 0.202 0.000 0.996 125 L CA -0.647 54.376 54.840 0.305 0.000 0.825 125 L CB 0.906 43.038 42.059 0.122 0.000 1.243 125 L HN 0.145 nan 8.230 nan 0.000 0.412 126 F N 6.225 126.250 119.950 0.125 0.000 2.500 126 F HA 0.509 5.036 4.527 -0.000 0.000 0.349 126 F C -0.006 175.723 175.800 -0.118 0.000 1.127 126 F CA -0.389 57.625 58.000 0.025 0.000 0.998 126 F CB 1.490 40.524 39.000 0.058 0.000 1.237 126 F HN 0.281 nan 8.300 nan 0.000 0.439 127 L N 3.159 124.381 121.223 -0.002 0.000 3.193 127 L HA 0.304 4.644 4.340 -0.000 0.000 0.305 127 L C -0.678 176.165 176.870 -0.046 0.000 1.299 127 L CA -0.372 54.445 54.840 -0.039 0.000 0.904 127 L CB 0.004 42.051 42.059 -0.020 0.000 1.331 127 L HN 0.367 nan 8.230 nan 0.000 0.588 128 D N 1.382 121.745 120.400 -0.061 0.000 2.399 128 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 128 D C 0.620 176.899 176.300 -0.034 0.000 1.133 128 D CA 0.209 54.192 54.000 -0.028 0.000 0.890 128 D CB 0.582 41.368 40.800 -0.024 0.000 1.201 128 D HN 0.182 nan 8.370 nan 0.000 0.432 129 E N -0.187 120.023 120.200 0.017 0.000 2.389 129 E HA -0.215 4.135 4.350 -0.000 0.000 0.243 129 E C -0.213 176.382 176.600 -0.008 0.000 1.154 129 E CA 0.350 56.751 56.400 0.002 0.000 0.723 129 E CB -1.043 28.609 29.700 -0.081 0.000 1.261 129 E HN 0.393 nan 8.360 nan 0.000 0.390 130 N N 0.256 118.957 118.700 0.003 0.000 2.989 130 N HA 0.341 5.081 4.740 -0.000 0.000 0.338 130 N C 0.118 175.633 175.510 0.009 0.000 1.369 130 N CA -0.604 52.443 53.050 -0.005 0.000 0.794 130 N CB 0.780 39.255 38.487 -0.019 0.000 1.359 130 N HN -0.006 nan 8.380 nan 0.000 0.609 131 K N 0.821 121.221 120.400 0.000 0.000 3.205 131 K HA 0.348 4.667 4.320 -0.000 0.000 0.202 131 K C -0.961 175.637 176.600 -0.004 0.000 1.160 131 K CA -0.146 56.142 56.287 0.003 0.000 0.995 131 K CB 0.783 33.285 32.500 0.003 0.000 1.041 131 K HN 0.119 nan 8.250 nan 0.000 0.507 132 V N 1.855 121.765 119.914 -0.006 0.000 2.350 132 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 132 V C 0.696 176.785 176.094 -0.009 0.000 1.028 132 V CA -0.184 62.110 62.300 -0.011 0.000 0.860 132 V CB 1.240 33.053 31.823 -0.015 0.000 0.990 132 V HN 0.412 nan 8.190 nan 0.000 0.453 133 K N 1.618 122.012 120.400 -0.009 0.000 2.474 133 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 133 K C -0.082 176.513 176.600 -0.007 0.000 1.220 133 K CA -0.209 56.073 56.287 -0.008 0.000 0.966 133 K CB 0.661 33.157 32.500 -0.006 0.000 1.049 133 K HN 0.503 nan 8.250 nan 0.000 0.554 134 D N 1.461 121.855 120.400 -0.009 0.000 2.359 134 D HA 0.164 4.803 4.640 -0.000 0.000 0.230 134 D C 0.640 176.935 176.300 -0.008 0.000 1.118 134 D CA -0.105 53.890 54.000 -0.008 0.000 0.844 134 D CB 1.097 41.891 40.800 -0.010 0.000 1.059 134 D HN -0.013 nan 8.370 nan 0.000 0.493 135 L N 2.184 123.406 121.223 -0.002 0.000 2.567 135 L HA 0.010 4.349 4.340 -0.000 0.000 0.225 135 L C 2.101 178.973 176.870 0.003 0.000 1.119 135 L CA 0.079 54.919 54.840 0.000 0.000 0.871 135 L CB -0.219 41.844 42.059 0.006 0.000 1.036 135 L HN 0.297 nan 8.230 nan 0.000 0.459 136 S N -1.290 114.409 115.700 -0.002 0.000 2.507 136 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 136 S C 1.860 176.430 174.600 -0.051 0.000 0.988 136 S CA 0.967 59.153 58.200 -0.023 0.000 0.944 136 S CB -0.210 62.976 63.200 -0.023 0.000 0.762 136 S HN 0.334 nan 8.310 nan 0.000 0.526 137 S N 1.622 117.301 115.700 -0.035 0.000 2.481 137 S HA 0.255 4.725 4.470 -0.000 0.000 0.231 137 S C 1.384 175.963 174.600 -0.035 0.000 0.996 137 S CA 0.534 58.712 58.200 -0.038 0.000 0.942 137 S CB -0.375 62.807 63.200 -0.030 0.000 0.768 137 S HN 0.536 nan 8.310 nan 0.000 0.520 138 L N 1.710 122.917 121.223 -0.027 0.000 2.591 138 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 138 L C 2.185 179.039 176.870 -0.026 0.000 1.133 138 L CA 0.362 55.191 54.840 -0.019 0.000 0.880 138 L CB -0.412 41.642 42.059 -0.008 0.000 1.033 138 L HN 0.353 nan 8.230 nan 0.000 0.450 139 K N -0.805 119.558 120.400 -0.061 0.000 2.442 139 K HA -0.114 4.206 4.320 -0.000 0.000 0.198 139 K C 0.267 176.816 176.600 -0.083 0.000 1.042 139 K CA 1.147 57.370 56.287 -0.107 0.000 0.958 139 K CB 0.057 32.353 32.500 -0.340 0.000 0.766 139 K HN 0.215 nan 8.250 nan 0.000 0.474 140 D N 1.017 121.380 120.400 -0.061 0.000 2.440 140 D HA 0.132 4.771 4.640 -0.000 0.000 0.216 140 D C -0.137 176.149 176.300 -0.023 0.000 1.150 140 D CA -0.030 53.945 54.000 -0.042 0.000 0.832 140 D CB 0.448 41.219 40.800 -0.048 0.000 0.992 140 D HN 0.180 nan 8.370 nan 0.000 0.502 141 L N 1.536 122.747 121.223 -0.019 0.000 2.422 141 L HA 0.204 4.544 4.340 -0.000 0.000 0.256 141 L C 1.368 178.226 176.870 -0.020 0.000 1.202 141 L CA -0.198 54.634 54.840 -0.014 0.000 1.119 141 L CB 0.398 42.451 42.059 -0.010 0.000 1.383 141 L HN -0.393 nan 8.230 nan 0.000 0.411 142 K N 0.934 121.323 120.400 -0.018 0.000 2.459 142 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 142 K C 1.019 177.598 176.600 -0.036 0.000 1.030 142 K CA 0.512 56.787 56.287 -0.020 0.000 1.026 142 K CB 0.295 32.788 32.500 -0.011 0.000 0.809 142 K HN 0.431 nan 8.250 nan 0.000 0.504 143 K N 0.746 121.121 120.400 -0.041 0.000 2.410 143 K HA 0.104 4.423 4.320 -0.000 0.000 0.200 143 K C 0.014 176.540 176.600 -0.123 0.000 1.023 143 K CA -0.292 55.955 56.287 -0.065 0.000 1.149 143 K CB 0.208 32.685 32.500 -0.039 0.000 0.859 143 K HN -0.098 nan 8.250 nan 0.000 0.514 144 L N 1.744 122.899 121.223 -0.112 0.000 2.325 144 L HA 0.064 4.403 4.340 -0.000 0.000 0.284 144 L C 0.666 177.412 176.870 -0.208 0.000 1.089 144 L CA 0.557 55.305 54.840 -0.153 0.000 0.836 144 L CB 0.540 42.548 42.059 -0.084 0.000 1.184 144 L HN -0.075 nan 8.230 nan 0.000 0.444 145 K N 1.703 121.886 120.400 -0.361 0.000 2.168 145 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 145 K C 0.330 176.773 176.600 -0.261 0.000 1.049 145 K CA 0.351 56.433 56.287 -0.341 0.000 0.974 145 K CB 0.356 32.566 32.500 -0.484 0.000 0.792 145 K HN 0.571 nan 8.250 nan 0.000 0.463 146 S N 0.583 116.105 115.700 -0.297 0.000 2.500 146 S HA 0.568 5.038 4.470 -0.000 0.000 0.301 146 S C -1.736 172.803 174.600 -0.102 0.000 1.092 146 S CA -0.821 57.324 58.200 -0.093 0.000 1.030 146 S CB 0.914 64.222 63.200 0.181 0.000 1.031 146 S HN 0.082 nan 8.310 nan 0.000 0.483 147 L N 3.893 125.034 121.223 -0.137 0.000 2.438 147 L HA 0.729 5.069 4.340 -0.000 0.000 0.270 147 L C -0.882 175.888 176.870 -0.166 0.000 0.972 147 L CA 0.092 54.834 54.840 -0.163 0.000 0.831 147 L CB 2.076 44.075 42.059 -0.100 0.000 1.273 147 L HN 0.625 nan 8.230 nan 0.000 0.405 148 S N 5.227 120.756 115.700 -0.285 0.000 2.659 148 S HA 0.682 5.151 4.470 -0.000 0.000 0.312 148 S C -0.537 174.013 174.600 -0.084 0.000 1.114 148 S CA -0.403 57.703 58.200 -0.155 0.000 1.063 148 S CB 0.565 63.530 63.200 -0.392 0.000 0.996 148 S HN 0.672 nan 8.310 nan 0.000 0.478 149 L N 4.294 125.508 121.223 -0.015 0.000 3.193 149 L HA 0.375 4.714 4.340 -0.000 0.000 0.305 149 L C 0.221 177.102 176.870 0.019 0.000 1.299 149 L CA -0.223 54.613 54.840 -0.006 0.000 0.904 149 L CB 0.518 42.570 42.059 -0.013 0.000 1.331 149 L HN 0.592 nan 8.230 nan 0.000 0.588 150 E N -0.666 119.558 120.200 0.040 0.000 2.390 150 E HA 0.085 4.435 4.350 -0.000 0.000 0.261 150 E C -0.140 176.530 176.600 0.116 0.000 1.076 150 E CA -0.441 56.000 56.400 0.068 0.000 0.905 150 E CB 0.419 30.172 29.700 0.089 0.000 0.984 150 E HN 0.203 nan 8.360 nan 0.000 0.427 151 H N 0.693 119.759 119.070 -0.007 0.000 2.713 151 H HA -0.155 4.401 4.556 -0.000 0.000 0.311 151 H C 0.189 175.510 175.328 -0.012 0.000 1.175 151 H CA 0.490 56.533 56.048 -0.009 0.000 1.143 151 H CB -0.971 28.785 29.762 -0.010 0.000 1.434 151 H HN 0.462 nan 8.280 nan 0.000 0.418 152 N N -0.153 118.572 118.700 0.042 0.000 2.184 152 N HA 0.116 4.856 4.740 -0.000 0.000 0.206 152 N C 1.231 176.743 175.510 0.003 0.000 1.151 152 N CA 0.702 53.767 53.050 0.026 0.000 0.878 152 N CB 1.109 39.603 38.487 0.012 0.000 1.014 152 N HN 0.599 nan 8.380 nan 0.000 0.512 153 G N 2.086 110.874 108.800 -0.020 0.000 2.246 153 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 153 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 153 G C -0.028 174.860 174.900 -0.019 0.000 1.055 153 G CA 0.024 45.110 45.100 -0.024 0.000 0.851 153 G HN 0.277 nan 8.290 nan 0.000 0.500 154 I N 0.746 121.303 120.570 -0.021 0.000 2.428 154 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 154 I C 1.522 177.628 176.117 -0.018 0.000 1.019 154 I CA 0.319 61.610 61.300 -0.016 0.000 1.351 154 I CB 1.628 39.619 38.000 -0.015 0.000 1.412 154 I HN 0.264 nan 8.210 nan 0.000 0.513 155 S N 1.990 117.682 115.700 -0.012 0.000 2.665 155 S HA 0.081 4.550 4.470 -0.000 0.000 0.240 155 S C 0.454 175.048 174.600 -0.009 0.000 1.081 155 S CA -0.282 57.912 58.200 -0.010 0.000 0.887 155 S CB 0.228 63.424 63.200 -0.007 0.000 0.805 155 S HN 0.663 nan 8.310 nan 0.000 0.486 156 D N 2.437 122.832 120.400 -0.007 0.000 2.411 156 D HA 0.266 4.906 4.640 -0.000 0.000 0.225 156 D C 0.523 176.819 176.300 -0.007 0.000 1.156 156 D CA -0.396 53.600 54.000 -0.006 0.000 0.874 156 D CB 0.817 41.615 40.800 -0.003 0.000 1.034 156 D HN 0.601 nan 8.370 nan 0.000 0.502 157 I N 0.878 121.442 120.570 -0.010 0.000 3.914 157 I HA 0.211 4.381 4.170 -0.000 0.000 0.333 157 I C 0.894 177.003 176.117 -0.013 0.000 1.449 157 I CA -0.574 60.719 61.300 -0.012 0.000 1.135 157 I CB 0.008 37.997 38.000 -0.019 0.000 1.073 157 I HN 0.001 nan 8.210 nan 0.000 0.401 158 N N 2.540 121.234 118.700 -0.010 0.000 2.364 158 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 158 N C 1.898 177.405 175.510 -0.005 0.000 1.022 158 N CA 1.480 54.521 53.050 -0.015 0.000 0.883 158 N CB -0.098 38.383 38.487 -0.011 0.000 0.965 158 N HN 0.660 nan 8.380 nan 0.000 0.438 159 G N 0.986 109.803 108.800 0.028 0.000 2.470 159 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 159 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 159 G C 1.512 176.461 174.900 0.081 0.000 1.121 159 G CA 0.099 45.252 45.100 0.089 0.000 0.766 159 G HN 0.265 nan 8.290 nan 0.000 0.553 160 L N 0.404 121.635 121.223 0.014 0.000 2.549 160 L HA 0.009 4.348 4.340 -0.000 0.000 0.229 160 L C 2.662 179.507 176.870 -0.041 0.000 1.158 160 L CA -0.122 54.713 54.840 -0.007 0.000 0.842 160 L CB -0.212 41.831 42.059 -0.027 0.000 0.952 160 L HN 0.153 nan 8.230 nan 0.000 0.452 161 V N -0.264 119.590 119.914 -0.100 0.000 2.594 161 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 161 V C 2.251 178.205 176.094 -0.233 0.000 1.069 161 V CA 1.655 63.839 62.300 -0.193 0.000 1.082 161 V CB -0.569 31.084 31.823 -0.283 0.000 0.680 161 V HN 0.537 nan 8.190 nan 0.000 0.469 162 H N -0.453 118.600 119.070 -0.028 0.000 2.547 162 H HA 0.210 4.766 4.556 -0.000 0.000 0.266 162 H C 0.664 175.973 175.328 -0.032 0.000 0.988 162 H CA 0.481 56.513 56.048 -0.027 0.000 1.147 162 H CB 0.119 29.866 29.762 -0.024 0.000 1.365 162 H HN 0.378 nan 8.280 nan 0.000 0.589 163 L N 2.671 123.918 121.223 0.041 0.000 2.825 163 L HA 0.199 4.539 4.340 -0.000 0.000 0.236 163 L C -1.579 175.274 176.870 -0.028 0.000 1.301 163 L CA -1.287 53.554 54.840 0.002 0.000 0.977 163 L CB 1.086 43.138 42.059 -0.011 0.000 1.300 163 L HN -0.084 nan 8.230 nan 0.000 0.486 164 P HA -0.184 nan 4.420 nan 0.000 0.226 164 P C 1.112 178.387 177.300 -0.042 0.000 1.153 164 P CA 0.918 63.994 63.100 -0.040 0.000 0.777 164 P CB 0.267 31.946 31.700 -0.036 0.000 0.794 165 Q N -0.011 119.763 119.800 -0.042 0.000 2.444 165 Q HA 0.040 4.380 4.340 -0.000 0.000 0.206 165 Q C 0.613 176.572 176.000 -0.068 0.000 0.948 165 Q CA -0.031 55.741 55.803 -0.051 0.000 0.946 165 Q CB -0.955 27.753 28.738 -0.050 0.000 1.027 165 Q HN 0.295 nan 8.270 nan 0.000 0.513 166 L N 2.034 123.214 121.223 -0.071 0.000 2.540 166 L HA -0.039 4.301 4.340 -0.000 0.000 0.276 166 L C 1.244 178.063 176.870 -0.086 0.000 1.212 166 L CA 0.368 55.154 54.840 -0.089 0.000 0.893 166 L CB 0.498 42.505 42.059 -0.088 0.000 1.138 166 L HN 0.211 nan 8.230 nan 0.000 0.491 167 E N 0.658 120.802 120.200 -0.093 0.000 2.206 167 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 167 E C -0.104 176.449 176.600 -0.080 0.000 0.935 167 E CA 0.152 56.511 56.400 -0.068 0.000 0.875 167 E CB 0.608 30.281 29.700 -0.045 0.000 0.841 167 E HN 0.560 nan 8.360 nan 0.000 0.477 168 S N 0.899 116.540 115.700 -0.099 0.000 2.472 168 S HA 0.540 5.010 4.470 -0.000 0.000 0.303 168 S C -1.090 173.336 174.600 -0.291 0.000 1.099 168 S CA -0.640 57.444 58.200 -0.193 0.000 1.077 168 S CB 1.865 65.045 63.200 -0.033 0.000 1.031 168 S HN 0.073 nan 8.310 nan 0.000 0.487 169 L N 3.599 124.530 121.223 -0.487 0.000 2.528 169 L HA 0.510 4.850 4.340 -0.000 0.000 0.267 169 L C -2.253 174.320 176.870 -0.494 0.000 0.961 169 L CA -0.329 54.292 54.840 -0.365 0.000 0.866 169 L CB 0.836 42.777 42.059 -0.197 0.000 1.248 169 L HN 0.658 nan 8.230 nan 0.000 0.404 170 Y N 5.960 126.221 120.300 -0.064 0.000 2.334 170 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 170 Y C 0.392 176.264 175.900 -0.048 0.000 0.960 170 Y CA -0.579 57.495 58.100 -0.043 0.000 1.164 170 Y CB 1.486 39.913 38.460 -0.055 0.000 1.155 170 Y HN 0.472 nan 8.280 nan 0.000 0.478 171 L N 3.111 124.382 121.223 0.079 0.000 3.267 171 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 171 L C 1.094 177.978 176.870 0.024 0.000 1.260 171 L CA -0.335 54.525 54.840 0.033 0.000 1.034 171 L CB 0.478 42.536 42.059 -0.003 0.000 1.413 171 L HN 0.809 nan 8.230 nan 0.000 0.594 172 G N -0.851 107.979 108.800 0.050 0.000 2.594 172 G HA2 0.067 4.026 3.960 -0.000 0.000 0.243 172 G HA3 0.067 4.026 3.960 -0.000 0.000 0.243 172 G C 0.468 175.355 174.900 -0.022 0.000 1.229 172 G CA -0.076 45.035 45.100 0.019 0.000 0.843 172 G HN 0.469 nan 8.290 nan 0.000 0.578 173 N N 0.229 118.883 118.700 -0.076 0.000 2.727 173 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 173 N C -0.158 175.211 175.510 -0.236 0.000 1.040 173 N CA 1.013 53.937 53.050 -0.209 0.000 0.712 173 N CB -0.675 37.608 38.487 -0.341 0.000 0.912 173 N HN 0.620 nan 8.380 nan 0.000 0.545 174 N N 0.184 118.805 118.700 -0.132 0.000 3.091 174 N HA 0.328 5.068 4.740 -0.000 0.000 0.329 174 N C 0.216 175.681 175.510 -0.074 0.000 1.430 174 N CA -0.431 52.561 53.050 -0.096 0.000 0.755 174 N CB 0.718 39.172 38.487 -0.055 0.000 1.626 174 N HN 0.028 nan 8.380 nan 0.000 0.614 175 K N 0.831 121.203 120.400 -0.047 0.000 2.981 175 K HA 0.462 4.782 4.320 -0.000 0.000 0.213 175 K C -0.397 176.195 176.600 -0.014 0.000 1.154 175 K CA -0.093 56.178 56.287 -0.027 0.000 1.111 175 K CB 0.027 32.516 32.500 -0.019 0.000 0.975 175 K HN 0.361 nan 8.250 nan 0.000 0.462 176 I N 0.458 121.017 120.570 -0.018 0.000 2.441 176 I HA 0.017 4.186 4.170 -0.000 0.000 0.287 176 I C 0.996 177.115 176.117 0.003 0.000 1.049 176 I CA 0.171 61.465 61.300 -0.010 0.000 1.381 176 I CB 1.558 39.548 38.000 -0.017 0.000 1.409 176 I HN 0.182 nan 8.210 nan 0.000 0.523 177 T N 1.749 116.309 114.554 0.010 0.000 3.085 177 T HA 0.029 4.378 4.350 -0.000 0.000 0.241 177 T C 0.182 174.890 174.700 0.012 0.000 0.988 177 T CA 0.201 62.316 62.100 0.024 0.000 1.117 177 T CB 0.122 69.006 68.868 0.026 0.000 0.978 177 T HN 0.515 nan 8.240 nan 0.000 0.454 178 D N 2.136 122.537 120.400 0.002 0.000 2.359 178 D HA 0.234 4.874 4.640 -0.000 0.000 0.230 178 D C 0.506 176.799 176.300 -0.011 0.000 1.118 178 D CA -0.622 53.376 54.000 -0.004 0.000 0.844 178 D CB 0.483 41.279 40.800 -0.006 0.000 1.059 178 D HN 0.430 nan 8.370 nan 0.000 0.493 179 I N 0.609 121.170 120.570 -0.014 0.000 3.889 179 I HA 0.163 4.333 4.170 -0.000 0.000 0.332 179 I C 1.044 177.146 176.117 -0.026 0.000 1.493 179 I CA -0.470 60.817 61.300 -0.021 0.000 1.158 179 I CB 0.213 38.200 38.000 -0.022 0.000 1.117 179 I HN 0.018 nan 8.210 nan 0.000 0.411 180 T N 1.175 115.715 114.554 -0.024 0.000 2.653 180 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 180 T C 1.947 176.626 174.700 -0.034 0.000 1.035 180 T CA 2.139 64.223 62.100 -0.027 0.000 1.154 180 T CB -0.297 68.557 68.868 -0.024 0.000 0.862 180 T HN 0.407 nan 8.240 nan 0.000 0.441 181 V N 1.370 121.261 119.914 -0.038 0.000 2.568 181 V HA -0.081 4.039 4.120 -0.000 0.000 0.253 181 V C 2.151 178.215 176.094 -0.050 0.000 1.072 181 V CA 1.381 63.652 62.300 -0.048 0.000 1.084 181 V CB -0.581 31.212 31.823 -0.050 0.000 0.676 181 V HN 0.524 nan 8.190 nan 0.000 0.469 182 L N 0.611 121.807 121.223 -0.045 0.000 2.353 182 L HA -0.102 4.238 4.340 -0.000 0.000 0.220 182 L C 2.524 179.366 176.870 -0.047 0.000 1.133 182 L CA 1.517 56.329 54.840 -0.047 0.000 0.798 182 L CB -0.710 41.322 42.059 -0.045 0.000 0.922 182 L HN 0.564 nan 8.230 nan 0.000 0.445 183 S N -0.859 114.815 115.700 -0.043 0.000 2.474 183 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 183 S C 1.910 176.484 174.600 -0.043 0.000 0.997 183 S CA 0.348 58.523 58.200 -0.041 0.000 0.949 183 S CB -0.214 62.964 63.200 -0.037 0.000 0.766 183 S HN 0.388 nan 8.310 nan 0.000 0.517 184 R N 0.335 120.806 120.500 -0.048 0.000 2.276 184 R HA 0.228 4.568 4.340 -0.000 0.000 0.203 184 R C -0.328 175.942 176.300 -0.050 0.000 1.017 184 R CA 0.218 56.287 56.100 -0.051 0.000 1.010 184 R CB -0.579 29.683 30.300 -0.064 0.000 0.900 184 R HN 0.363 nan 8.270 nan 0.000 0.469 185 L N 1.929 123.122 121.223 -0.051 0.000 2.422 185 L HA 0.093 4.433 4.340 -0.000 0.000 0.256 185 L C 1.386 178.227 176.870 -0.047 0.000 1.202 185 L CA 0.361 55.170 54.840 -0.051 0.000 1.119 185 L CB 0.465 42.490 42.059 -0.057 0.000 1.383 185 L HN 0.051 nan 8.230 nan 0.000 0.411 186 T N -3.355 111.174 114.554 -0.042 0.000 3.088 186 T HA -0.018 4.332 4.350 -0.000 0.000 0.259 186 T C 1.302 175.981 174.700 -0.035 0.000 1.122 186 T CA 0.553 62.631 62.100 -0.037 0.000 1.095 186 T CB -0.072 68.777 68.868 -0.032 0.000 0.930 186 T HN 0.326 nan 8.240 nan 0.000 0.508 187 K N 0.716 121.093 120.400 -0.038 0.000 2.437 187 K HA 0.351 4.671 4.320 -0.000 0.000 0.205 187 K C -0.143 176.432 176.600 -0.041 0.000 1.026 187 K CA -0.235 56.031 56.287 -0.035 0.000 1.153 187 K CB 0.135 32.614 32.500 -0.034 0.000 0.863 187 K HN 0.392 nan 8.250 nan 0.000 0.502 188 L N 2.323 123.518 121.223 -0.048 0.000 2.410 188 L HA -0.021 4.319 4.340 -0.000 0.000 0.273 188 L C 0.949 177.792 176.870 -0.044 0.000 1.144 188 L CA -0.121 54.685 54.840 -0.057 0.000 0.863 188 L CB 0.629 42.647 42.059 -0.070 0.000 1.140 188 L HN 0.255 nan 8.230 nan 0.000 0.463 189 D N -0.617 119.761 120.400 -0.037 0.000 2.379 189 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 189 D C 0.218 176.505 176.300 -0.022 0.000 1.006 189 D CA 0.215 54.203 54.000 -0.020 0.000 0.893 189 D CB 0.338 41.141 40.800 0.005 0.000 1.019 189 D HN 0.310 nan 8.370 nan 0.000 0.503 190 T N 0.594 115.120 114.554 -0.045 0.000 2.812 190 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 190 T C -1.307 173.301 174.700 -0.152 0.000 0.990 190 T CA -0.645 61.423 62.100 -0.053 0.000 0.960 190 T CB 1.928 70.788 68.868 -0.013 0.000 0.948 190 T HN 0.059 nan 8.240 nan 0.000 0.438 191 L N 2.915 124.091 121.223 -0.078 0.000 2.476 191 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 191 L C -0.683 176.225 176.870 0.063 0.000 0.965 191 L CA -0.293 54.495 54.840 -0.086 0.000 0.845 191 L CB 2.155 44.173 42.059 -0.067 0.000 1.259 191 L HN 0.617 nan 8.230 nan 0.000 0.403 192 S N 5.550 121.284 115.700 0.056 0.000 2.498 192 S HA 0.688 5.158 4.470 -0.000 0.000 0.317 192 S C -0.239 174.415 174.600 0.091 0.000 1.090 192 S CA -0.457 57.859 58.200 0.193 0.000 1.089 192 S CB 0.596 63.943 63.200 0.245 0.000 0.997 192 S HN 0.708 nan 8.310 nan 0.000 0.470 193 L N 4.231 125.501 121.223 0.079 0.000 3.366 193 L HA 0.313 4.653 4.340 -0.000 0.000 0.304 193 L C 0.459 177.329 176.870 0.001 0.000 1.292 193 L CA -0.436 54.418 54.840 0.022 0.000 1.012 193 L CB 0.277 42.335 42.059 -0.002 0.000 1.414 193 L HN 0.735 nan 8.230 nan 0.000 0.603 194 E N -0.899 119.313 120.200 0.019 0.000 2.404 194 E HA -0.013 4.337 4.350 -0.000 0.000 0.261 194 E C -0.452 176.112 176.600 -0.059 0.000 1.074 194 E CA -0.412 55.968 56.400 -0.033 0.000 0.917 194 E CB 0.350 30.039 29.700 -0.018 0.000 0.965 194 E HN 0.110 nan 8.360 nan 0.000 0.433 195 D N 1.382 121.724 120.400 -0.097 0.000 2.705 195 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 195 D C -0.656 175.581 176.300 -0.105 0.000 1.137 195 D CA 0.650 54.591 54.000 -0.099 0.000 0.677 195 D CB -0.810 39.948 40.800 -0.071 0.000 1.049 195 D HN 0.520 nan 8.370 nan 0.000 0.427 196 N N -0.248 118.382 118.700 -0.117 0.000 3.369 196 N HA 0.308 5.048 4.740 -0.000 0.000 0.362 196 N C 0.207 175.641 175.510 -0.127 0.000 1.523 196 N CA -0.356 52.636 53.050 -0.096 0.000 0.684 196 N CB 0.703 39.151 38.487 -0.065 0.000 1.796 196 N HN 0.030 nan 8.380 nan 0.000 0.641 197 Q N 0.737 120.505 119.800 -0.054 0.000 2.233 197 Q HA 0.466 4.806 4.340 -0.000 0.000 0.340 197 Q C -0.678 175.403 176.000 0.135 0.000 0.899 197 Q CA -0.038 55.791 55.803 0.043 0.000 1.139 197 Q CB 0.595 29.411 28.738 0.129 0.000 1.273 197 Q HN 0.387 nan 8.270 nan 0.000 0.431 198 I N 1.076 121.659 120.570 0.021 0.000 2.331 198 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 198 I C 1.023 177.197 176.117 0.095 0.000 0.998 198 I CA 0.018 61.346 61.300 0.048 0.000 1.267 198 I CB 1.528 39.526 38.000 -0.002 0.000 1.386 198 I HN 0.262 nan 8.210 nan 0.000 0.476 199 S N 2.195 117.961 115.700 0.110 0.000 2.599 199 S HA 0.062 4.531 4.470 -0.000 0.000 0.236 199 S C 0.400 175.030 174.600 0.051 0.000 1.077 199 S CA -0.269 57.993 58.200 0.104 0.000 0.906 199 S CB 0.092 63.352 63.200 0.100 0.000 0.804 199 S HN 0.642 nan 8.310 nan 0.000 0.497 200 D N 2.310 122.729 120.400 0.031 0.000 2.380 200 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 200 D C 0.689 176.988 176.300 -0.002 0.000 1.154 200 D CA -0.564 53.442 54.000 0.011 0.000 0.859 200 D CB 0.482 41.286 40.800 0.006 0.000 1.045 200 D HN 0.533 nan 8.370 nan 0.000 0.495 201 I N 0.959 121.521 120.570 -0.013 0.000 3.941 201 I HA 0.124 4.294 4.170 -0.000 0.000 0.335 201 I C 0.937 177.035 176.117 -0.033 0.000 1.402 201 I CA -0.402 60.882 61.300 -0.027 0.000 1.112 201 I CB 0.429 38.405 38.000 -0.040 0.000 1.043 201 I HN 0.087 nan 8.210 nan 0.000 0.395 202 V N 2.382 122.280 119.914 -0.027 0.000 2.469 202 V HA -0.099 4.021 4.120 -0.000 0.000 0.251 202 V C -0.034 176.043 176.094 -0.029 0.000 1.064 202 V CA 2.006 64.289 62.300 -0.028 0.000 1.066 202 V CB -1.755 30.055 31.823 -0.022 0.000 0.667 202 V HN 0.417 nan 8.190 nan 0.000 0.461 203 P HA -0.102 nan 4.420 nan 0.000 0.221 203 P C 1.584 178.863 177.300 -0.035 0.000 1.145 203 P CA 1.192 64.274 63.100 -0.030 0.000 0.795 203 P CB -0.068 31.615 31.700 -0.029 0.000 0.775 204 L N -1.924 119.276 121.223 -0.038 0.000 2.554 204 L HA 0.071 4.411 4.340 -0.000 0.000 0.226 204 L C 2.266 179.110 176.870 -0.044 0.000 1.137 204 L CA 0.432 55.246 54.840 -0.043 0.000 0.863 204 L CB -0.857 41.173 42.059 -0.049 0.000 0.985 204 L HN -0.042 nan 8.230 nan 0.000 0.451 205 A N 0.950 123.746 122.820 -0.041 0.000 1.908 205 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 205 A C 2.297 179.859 177.584 -0.037 0.000 1.181 205 A CA 1.965 53.979 52.037 -0.040 0.000 0.627 205 A CB -0.974 18.005 19.000 -0.035 0.000 0.818 205 A HN 0.428 nan 8.150 nan 0.000 0.445 206 G N -1.052 107.728 108.800 -0.034 0.000 2.813 206 G HA2 0.260 4.220 3.960 -0.000 0.000 0.209 206 G HA3 0.260 4.220 3.960 -0.000 0.000 0.209 206 G C 0.679 175.559 174.900 -0.033 0.000 1.150 206 G CA -0.101 44.980 45.100 -0.032 0.000 0.785 206 G HN 0.407 nan 8.290 nan 0.000 0.535 207 L N 2.968 124.168 121.223 -0.037 0.000 2.437 207 L HA 0.119 4.458 4.340 -0.000 0.000 0.243 207 L C 1.901 178.748 176.870 -0.037 0.000 1.346 207 L CA -0.151 54.666 54.840 -0.038 0.000 1.233 207 L CB -0.287 41.746 42.059 -0.043 0.000 1.436 207 L HN 0.169 nan 8.230 nan 0.000 0.416 208 T N -3.793 110.742 114.554 -0.032 0.000 3.051 208 T HA -0.101 4.248 4.350 -0.000 0.000 0.269 208 T C 1.606 176.289 174.700 -0.027 0.000 1.127 208 T CA 0.546 62.628 62.100 -0.030 0.000 1.107 208 T CB -0.014 68.839 68.868 -0.025 0.000 0.898 208 T HN 0.351 nan 8.240 nan 0.000 0.517 209 K N 0.623 121.007 120.400 -0.027 0.000 2.366 209 K HA 0.191 4.510 4.320 -0.000 0.000 0.198 209 K C 0.599 177.183 176.600 -0.026 0.000 1.044 209 K CA 0.019 56.292 56.287 -0.024 0.000 0.973 209 K CB -0.310 32.176 32.500 -0.022 0.000 0.767 209 K HN 0.454 nan 8.250 nan 0.000 0.475 210 L N 2.071 123.273 121.223 -0.035 0.000 2.628 210 L HA -0.124 4.216 4.340 -0.000 0.000 0.274 210 L C 1.547 178.394 176.870 -0.039 0.000 1.209 210 L CA 0.472 55.287 54.840 -0.042 0.000 0.930 210 L CB 0.261 42.288 42.059 -0.054 0.000 1.183 210 L HN 0.210 nan 8.230 nan 0.000 0.492 211 Q N 1.869 121.650 119.800 -0.031 0.000 2.402 211 Q HA 0.180 4.520 4.340 -0.000 0.000 0.231 211 Q C -0.281 175.692 176.000 -0.046 0.000 0.888 211 Q CA 0.362 56.150 55.803 -0.025 0.000 0.938 211 Q CB 0.800 29.539 28.738 0.001 0.000 1.086 211 Q HN 0.642 nan 8.270 nan 0.000 0.543 212 N N 0.931 119.597 118.700 -0.057 0.000 2.461 212 N HA 0.335 5.075 4.740 -0.000 0.000 0.284 212 N C -1.825 173.556 175.510 -0.214 0.000 1.049 212 N CA -0.308 52.663 53.050 -0.131 0.000 0.889 212 N CB 2.483 40.987 38.487 0.028 0.000 1.365 212 N HN -0.025 nan 8.380 nan 0.000 0.499 213 L N 2.951 123.933 121.223 -0.400 0.000 2.406 213 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 213 L C -1.813 174.786 176.870 -0.451 0.000 0.980 213 L CA -0.698 53.965 54.840 -0.294 0.000 0.831 213 L CB 0.839 42.797 42.059 -0.167 0.000 1.253 213 L HN 0.375 nan 8.230 nan 0.000 0.406 214 Y N 6.082 126.385 120.300 0.006 0.000 2.328 214 Y HA 0.554 5.104 4.550 -0.000 0.000 0.333 214 Y C 0.312 176.188 175.900 -0.040 0.000 0.958 214 Y CA -0.569 57.533 58.100 0.004 0.000 1.167 214 Y CB 1.429 39.914 38.460 0.043 0.000 1.151 214 Y HN 0.467 nan 8.280 nan 0.000 0.470 215 L N 2.378 123.620 121.223 0.032 0.000 3.439 215 L HA 0.208 4.547 4.340 -0.000 0.000 0.313 215 L C 0.387 177.192 176.870 -0.109 0.000 1.292 215 L CA -0.314 54.506 54.840 -0.032 0.000 1.020 215 L CB 0.365 42.401 42.059 -0.039 0.000 1.424 215 L HN 0.563 nan 8.230 nan 0.000 0.612 216 S N -0.104 115.462 115.700 -0.224 0.000 2.584 216 S HA 0.254 4.723 4.470 -0.000 0.000 0.270 216 S C 0.565 174.957 174.600 -0.347 0.000 1.346 216 S CA -0.342 57.555 58.200 -0.504 0.000 1.018 216 S CB 0.663 63.051 63.200 -1.353 0.000 0.899 216 S HN 0.377 nan 8.310 nan 0.000 0.542 217 K N 0.825 121.034 120.400 -0.318 0.000 3.257 217 K HA -0.164 4.156 4.320 -0.000 0.000 0.270 217 K C -0.298 176.166 176.600 -0.226 0.000 0.984 217 K CA 0.627 56.788 56.287 -0.210 0.000 0.739 217 K CB -1.788 30.619 32.500 -0.155 0.000 1.351 217 K HN 0.647 nan 8.250 nan 0.000 0.463 218 N N -0.388 118.176 118.700 -0.227 0.000 3.184 218 N HA 0.313 5.053 4.740 -0.000 0.000 0.353 218 N C -0.138 175.156 175.510 -0.361 0.000 1.441 218 N CA -0.670 52.195 53.050 -0.308 0.000 0.723 218 N CB 0.724 39.121 38.487 -0.150 0.000 1.547 218 N HN 0.183 nan 8.380 nan 0.000 0.624 219 H N 0.459 119.539 119.070 0.017 0.000 2.507 219 H HA 0.400 4.956 4.556 -0.000 0.000 0.281 219 H C -0.251 175.118 175.328 0.069 0.000 1.160 219 H CA -0.080 55.989 56.048 0.034 0.000 0.981 219 H CB 0.205 29.977 29.762 0.016 0.000 1.665 219 H HN 0.271 nan 8.280 nan 0.000 0.554 220 I N 1.869 122.541 120.570 0.170 0.000 2.396 220 I HA -0.020 4.149 4.170 -0.000 0.000 0.289 220 I C 0.841 177.139 176.117 0.303 0.000 1.056 220 I CA 0.227 61.636 61.300 0.182 0.000 1.365 220 I CB 1.114 39.192 38.000 0.130 0.000 1.407 220 I HN 0.157 nan 8.210 nan 0.000 0.509 221 S N 2.000 117.827 115.700 0.212 0.000 2.632 221 S HA 0.169 4.638 4.470 -0.000 0.000 0.237 221 S C -0.062 174.622 174.600 0.140 0.000 1.037 221 S CA -0.486 57.830 58.200 0.193 0.000 1.009 221 S CB 0.230 63.486 63.200 0.093 0.000 0.974 221 S HN 0.678 nan 8.310 nan 0.000 0.544 222 D N 0.838 121.278 120.400 0.066 0.000 2.686 222 D HA 0.390 5.030 4.640 -0.000 0.000 0.249 222 D C 0.120 176.357 176.300 -0.105 0.000 1.260 222 D CA -0.515 53.478 54.000 -0.010 0.000 0.910 222 D CB 1.097 41.895 40.800 -0.002 0.000 1.323 222 D HN 0.049 nan 8.370 nan 0.000 0.561 223 L N 3.438 124.546 121.223 -0.192 0.000 2.611 223 L HA 0.253 4.593 4.340 -0.000 0.000 0.229 223 L C 2.095 178.870 176.870 -0.159 0.000 1.137 223 L CA -0.102 54.573 54.840 -0.274 0.000 0.901 223 L CB 0.032 41.821 42.059 -0.449 0.000 1.098 223 L HN 0.309 nan 8.230 nan 0.000 0.456 224 R N 0.647 121.087 120.500 -0.100 0.000 2.120 224 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 224 R C 2.352 178.613 176.300 -0.066 0.000 1.123 224 R CA 1.312 57.370 56.100 -0.069 0.000 0.975 224 R CB -0.258 30.015 30.300 -0.045 0.000 0.866 224 R HN 0.341 nan 8.270 nan 0.000 0.446 225 A N 0.765 123.543 122.820 -0.069 0.000 2.121 225 A HA -0.063 4.256 4.320 -0.000 0.000 0.218 225 A C 1.764 179.307 177.584 -0.069 0.000 1.154 225 A CA 0.953 52.954 52.037 -0.061 0.000 0.679 225 A CB -0.211 18.756 19.000 -0.055 0.000 0.795 225 A HN 0.204 nan 8.150 nan 0.000 0.458 226 L N -1.227 119.942 121.223 -0.089 0.000 2.628 226 L HA 0.170 4.509 4.340 -0.000 0.000 0.229 226 L C 2.462 179.286 176.870 -0.077 0.000 1.137 226 L CA 0.310 55.096 54.840 -0.090 0.000 0.909 226 L CB -0.273 41.714 42.059 -0.120 0.000 1.137 226 L HN 0.362 nan 8.230 nan 0.000 0.470 227 A N 0.932 123.712 122.820 -0.067 0.000 1.908 227 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 227 A C 2.254 179.812 177.584 -0.044 0.000 1.181 227 A CA 1.927 53.932 52.037 -0.053 0.000 0.627 227 A CB -0.789 18.184 19.000 -0.044 0.000 0.818 227 A HN 0.427 nan 8.150 nan 0.000 0.445 228 G N -1.023 107.752 108.800 -0.041 0.000 2.880 228 G HA2 0.291 4.251 3.960 -0.000 0.000 0.209 228 G HA3 0.291 4.251 3.960 -0.000 0.000 0.209 228 G C 0.614 175.493 174.900 -0.035 0.000 1.157 228 G CA -0.203 44.877 45.100 -0.034 0.000 0.779 228 G HN 0.393 nan 8.290 nan 0.000 0.539 229 L N 1.105 122.302 121.223 -0.043 0.000 2.376 229 L HA 0.229 4.568 4.340 -0.000 0.000 0.250 229 L C 1.051 177.897 176.870 -0.040 0.000 1.335 229 L CA -0.056 54.758 54.840 -0.044 0.000 1.214 229 L CB 0.305 42.331 42.059 -0.054 0.000 1.395 229 L HN 0.098 nan 8.230 nan 0.000 0.424 230 K N 0.305 120.687 120.400 -0.032 0.000 2.404 230 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 230 K C 0.817 177.403 176.600 -0.022 0.000 1.023 230 K CA -0.068 56.203 56.287 -0.026 0.000 1.094 230 K CB 0.299 32.787 32.500 -0.021 0.000 0.841 230 K HN 0.406 nan 8.250 nan 0.000 0.523 231 N N 0.861 119.546 118.700 -0.024 0.000 2.322 231 N HA 0.058 4.797 4.740 -0.000 0.000 0.194 231 N C -0.117 175.379 175.510 -0.024 0.000 1.126 231 N CA 0.180 53.218 53.050 -0.020 0.000 0.845 231 N CB 0.322 38.799 38.487 -0.017 0.000 0.976 231 N HN 0.132 nan 8.380 nan 0.000 0.475 232 L N 0.891 122.093 121.223 -0.034 0.000 2.462 232 L HA 0.022 4.361 4.340 -0.000 0.000 0.272 232 L C 0.768 177.618 176.870 -0.035 0.000 1.166 232 L CA 0.117 54.930 54.840 -0.046 0.000 0.880 232 L CB 0.641 42.663 42.059 -0.062 0.000 1.142 232 L HN -0.107 nan 8.230 nan 0.000 0.473 233 D N 1.364 121.745 120.400 -0.033 0.000 2.394 233 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 233 D C -0.186 176.098 176.300 -0.027 0.000 0.990 233 D CA 0.689 54.679 54.000 -0.017 0.000 0.902 233 D CB 0.666 41.468 40.800 0.003 0.000 1.038 233 D HN 0.155 nan 8.370 nan 0.000 0.499 234 V N 1.540 121.413 119.914 -0.068 0.000 2.531 234 V HA 0.503 4.622 4.120 -0.000 0.000 0.301 234 V C -1.266 174.693 176.094 -0.225 0.000 1.034 234 V CA -0.844 61.388 62.300 -0.113 0.000 0.865 234 V CB 2.333 34.093 31.823 -0.106 0.000 0.995 234 V HN -0.054 nan 8.190 nan 0.000 0.424 235 L N 4.843 125.973 121.223 -0.155 0.000 2.476 235 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 235 L C -0.717 176.130 176.870 -0.039 0.000 0.965 235 L CA 0.004 54.754 54.840 -0.150 0.000 0.845 235 L CB 2.132 44.135 42.059 -0.093 0.000 1.259 235 L HN 0.722 nan 8.230 nan 0.000 0.403 236 E N 5.943 126.132 120.200 -0.019 0.000 2.210 236 E HA 0.519 4.868 4.350 -0.000 0.000 0.266 236 E C -0.534 176.107 176.600 0.069 0.000 0.883 236 E CA -0.448 56.043 56.400 0.152 0.000 0.761 236 E CB 2.182 32.069 29.700 0.313 0.000 1.156 236 E HN 0.642 nan 8.360 nan 0.000 0.412 237 L N 3.123 124.436 121.223 0.149 0.000 3.439 237 L HA 0.260 4.599 4.340 -0.000 0.000 0.313 237 L C -0.157 176.841 176.870 0.212 0.000 1.292 237 L CA -0.452 54.477 54.840 0.149 0.000 1.020 237 L CB -0.096 42.104 42.059 0.235 0.000 1.424 237 L HN 0.465 nan 8.230 nan 0.000 0.612 238 F N -1.564 118.491 119.950 0.176 0.000 2.406 238 F HA 0.498 5.025 4.527 -0.000 0.000 0.327 238 F C 1.269 177.121 175.800 0.087 0.000 1.153 238 F CA -0.541 57.569 58.000 0.184 0.000 1.218 238 F CB 0.397 39.528 39.000 0.218 0.000 1.215 238 F HN 0.029 nan 8.300 nan 0.000 0.570 239 S N 0.623 116.425 115.700 0.171 0.000 3.706 239 S HA -0.191 4.278 4.470 -0.000 0.000 0.363 239 S C -0.438 174.051 174.600 -0.184 0.000 0.999 239 S CA 0.262 58.420 58.200 -0.070 0.000 1.143 239 S CB -1.648 61.672 63.200 0.200 0.000 0.902 239 S HN 0.714 nan 8.310 nan 0.000 0.476 240 Q N 1.416 121.072 119.800 -0.239 0.000 2.286 240 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 240 Q C 0.384 176.310 176.000 -0.122 0.000 0.941 240 Q CA 0.181 55.919 55.803 -0.108 0.000 0.912 240 Q CB 0.556 29.343 28.738 0.082 0.000 1.192 240 Q HN 0.433 nan 8.270 nan 0.000 0.410 241 E N 1.393 121.579 120.200 -0.024 0.000 2.129 241 E HA 0.231 4.580 4.350 -0.000 0.000 0.268 241 E C -0.951 175.775 176.600 0.211 0.000 0.900 241 E CA -0.363 56.066 56.400 0.048 0.000 0.755 241 E CB 1.869 31.610 29.700 0.068 0.000 1.117 241 E HN 0.465 nan 8.360 nan 0.000 0.410 242 C N 4.958 124.319 119.300 0.101 0.000 2.293 242 C HA 0.464 4.924 4.460 -0.000 0.000 0.323 242 C C -0.673 174.312 174.990 -0.009 0.000 1.240 242 C CA -0.683 58.383 59.018 0.079 0.000 1.497 242 C CB -0.437 27.360 27.740 0.093 0.000 2.171 242 C HN 0.598 nan 8.230 nan 0.000 0.465 243 L N 7.572 128.762 121.223 -0.055 0.000 2.276 243 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 243 L C -0.072 176.764 176.870 -0.058 0.000 1.024 243 L CA 0.343 55.143 54.840 -0.067 0.000 0.826 243 L CB 0.470 42.476 42.059 -0.088 0.000 1.211 243 L HN 0.662 nan 8.230 nan 0.000 0.422 244 N N 3.421 122.103 118.700 -0.029 0.000 2.399 244 N HA 0.140 4.879 4.740 -0.000 0.000 0.250 244 N C -0.233 175.267 175.510 -0.016 0.000 1.272 244 N CA -0.229 52.817 53.050 -0.007 0.000 0.928 244 N CB 0.580 39.083 38.487 0.027 0.000 1.158 244 N HN 0.486 nan 8.380 nan 0.000 0.463 245 K N 0.788 121.185 120.400 -0.006 0.000 2.355 245 K HA 0.164 4.483 4.320 -0.000 0.000 0.270 245 K C -2.167 174.431 176.600 -0.002 0.000 1.003 245 K CA -1.070 55.213 56.287 -0.008 0.000 0.957 245 K CB 0.136 32.635 32.500 -0.002 0.000 0.939 245 K HN 0.308 nan 8.250 nan 0.000 0.482 246 P HA 0.050 nan 4.420 nan 0.000 0.269 246 P C -0.763 176.541 177.300 0.007 0.000 1.209 246 P CA 0.069 63.168 63.100 -0.002 0.000 0.776 246 P CB 0.374 32.072 31.700 -0.002 0.000 0.876 247 I N -1.672 118.903 120.570 0.009 0.000 3.145 247 I HA 0.563 4.733 4.170 -0.000 0.000 0.313 247 I C -0.743 175.387 176.117 0.022 0.000 1.122 247 I CA -1.467 59.843 61.300 0.016 0.000 0.987 247 I CB 2.149 40.161 38.000 0.020 0.000 1.236 247 I HN -0.028 nan 8.210 nan 0.000 0.453 248 N N 2.168 120.884 118.700 0.027 0.000 2.497 248 N HA 0.121 4.861 4.740 -0.000 0.000 0.271 248 N C -0.363 175.178 175.510 0.052 0.000 1.142 248 N CA -0.132 52.945 53.050 0.045 0.000 0.965 248 N CB 0.129 38.640 38.487 0.040 0.000 1.077 248 N HN 0.548 nan 8.380 nan 0.000 0.462 249 H N 2.569 121.635 119.070 -0.007 0.000 2.964 249 H HA 0.015 4.570 4.556 -0.000 0.000 0.328 249 H C -0.629 174.700 175.328 0.002 0.000 1.030 249 H CA 0.429 56.470 56.048 -0.013 0.000 1.445 249 H CB 0.507 30.261 29.762 -0.013 0.000 1.449 249 H HN 0.581 nan 8.280 nan 0.000 0.581 250 Q N 2.239 121.697 119.800 -0.570 0.000 2.377 250 Q HA 0.261 4.601 4.340 -0.000 0.000 0.279 250 Q C 0.513 176.213 176.000 -0.500 0.000 1.049 250 Q CA -0.543 55.033 55.803 -0.378 0.000 0.825 250 Q CB 1.513 30.179 28.738 -0.120 0.000 1.401 250 Q HN 0.613 nan 8.270 nan 0.000 0.404 251 S N 1.175 116.724 115.700 -0.252 0.000 2.382 251 S HA -0.120 4.349 4.470 -0.000 0.000 0.228 251 S C 0.707 175.268 174.600 -0.065 0.000 1.027 251 S CA 1.247 59.342 58.200 -0.176 0.000 0.991 251 S CB -0.217 62.934 63.200 -0.081 0.000 0.823 251 S HN 0.663 nan 8.310 nan 0.000 0.469 252 N N 1.504 120.216 118.700 0.020 0.000 2.645 252 N HA 0.424 5.164 4.740 -0.000 0.000 0.233 252 N C -1.544 174.005 175.510 0.065 0.000 1.058 252 N CA -0.388 52.721 53.050 0.099 0.000 0.942 252 N CB 0.689 39.236 38.487 0.101 0.000 1.210 252 N HN 0.354 nan 8.380 nan 0.000 0.512 253 L N 3.608 124.901 121.223 0.117 0.000 2.329 253 L HA 0.614 4.953 4.340 -0.000 0.000 0.279 253 L C -1.033 176.004 176.870 0.278 0.000 1.014 253 L CA -0.611 54.317 54.840 0.148 0.000 0.814 253 L CB 1.858 43.979 42.059 0.102 0.000 1.257 253 L HN 0.092 nan 8.230 nan 0.000 0.424 254 V N 5.037 125.083 119.914 0.220 0.000 2.709 254 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 254 V C -0.973 175.267 176.094 0.243 0.000 1.062 254 V CA -0.665 61.760 62.300 0.209 0.000 0.901 254 V CB 2.220 34.096 31.823 0.089 0.000 1.003 254 V HN 0.485 nan 8.190 nan 0.000 0.425 255 V N 6.045 126.141 119.914 0.302 0.000 2.623 255 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 255 V C -2.464 173.749 176.094 0.199 0.000 1.054 255 V CA -1.696 60.780 62.300 0.292 0.000 0.882 255 V CB 2.802 34.908 31.823 0.472 0.000 1.002 255 V HN 0.760 nan 8.190 nan 0.000 0.424 256 P HA 0.122 nan 4.420 nan 0.000 0.276 256 P C -0.641 176.753 177.300 0.157 0.000 1.235 256 P CA -0.253 62.913 63.100 0.109 0.000 0.772 256 P CB 0.579 32.330 31.700 0.084 0.000 0.871 257 N N 2.317 121.094 118.700 0.129 0.000 2.406 257 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 257 N C 0.974 176.568 175.510 0.141 0.000 1.203 257 N CA 0.181 53.322 53.050 0.152 0.000 0.945 257 N CB 0.007 38.567 38.487 0.123 0.000 1.165 257 N HN 0.316 nan 8.380 nan 0.000 0.485 258 T N -0.486 114.167 114.554 0.165 0.000 3.086 258 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 258 T C 0.560 175.289 174.700 0.049 0.000 1.074 258 T CA -0.249 61.910 62.100 0.098 0.000 0.988 258 T CB -0.132 68.795 68.868 0.098 0.000 0.988 258 T HN 0.084 nan 8.240 nan 0.000 0.530 259 V N 2.329 122.252 119.914 0.015 0.000 2.470 259 V HA 0.345 4.465 4.120 -0.000 0.000 0.276 259 V C 0.060 176.123 176.094 -0.052 0.000 1.040 259 V CA -0.266 61.962 62.300 -0.121 0.000 1.008 259 V CB 0.316 31.861 31.823 -0.463 0.000 0.990 259 V HN 0.382 nan 8.190 nan 0.000 0.477 260 K N 3.714 124.121 120.400 0.011 0.000 2.371 260 K HA 0.407 4.726 4.320 -0.000 0.000 0.251 260 K C -0.111 176.516 176.600 0.045 0.000 0.934 260 K CA -0.859 55.445 56.287 0.028 0.000 0.798 260 K CB 1.911 34.417 32.500 0.012 0.000 1.204 260 K HN 0.558 nan 8.250 nan 0.000 0.427 261 N N 0.301 119.024 118.700 0.037 0.000 2.332 261 N HA 0.037 4.776 4.740 -0.000 0.000 0.282 261 N C 1.036 176.515 175.510 -0.050 0.000 1.288 261 N CA 0.511 53.567 53.050 0.010 0.000 0.949 261 N CB 0.660 39.170 38.487 0.038 0.000 1.108 261 N HN 0.673 nan 8.380 nan 0.000 0.542 262 T N -2.021 112.496 114.554 -0.062 0.000 2.904 262 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 262 T C 0.985 175.662 174.700 -0.040 0.000 1.059 262 T CA 1.268 63.327 62.100 -0.068 0.000 1.137 262 T CB -0.285 68.543 68.868 -0.067 0.000 0.879 262 T HN 0.628 nan 8.240 nan 0.000 0.467 263 D N 1.029 121.416 120.400 -0.022 0.000 2.355 263 D HA 0.197 4.836 4.640 -0.000 0.000 0.218 263 D C 1.763 178.058 176.300 -0.009 0.000 1.004 263 D CA 0.834 54.827 54.000 -0.013 0.000 0.880 263 D CB -0.575 40.222 40.800 -0.004 0.000 0.911 263 D HN 0.628 nan 8.370 nan 0.000 0.528 264 G N 0.485 109.279 108.800 -0.009 0.000 2.254 264 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.225 264 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.225 264 G C 0.448 175.353 174.900 0.009 0.000 1.003 264 G CA 0.313 45.412 45.100 -0.003 0.000 0.622 264 G HN 0.820 nan 8.290 nan 0.000 0.507 265 S N 1.264 116.972 115.700 0.013 0.000 2.558 265 S HA 0.501 4.971 4.470 -0.000 0.000 0.287 265 S C 0.727 175.346 174.600 0.031 0.000 1.321 265 S CA -0.209 58.005 58.200 0.024 0.000 1.048 265 S CB 0.906 64.121 63.200 0.026 0.000 0.844 265 S HN 0.782 nan 8.310 nan 0.000 0.512 266 L N 2.009 123.257 121.223 0.041 0.000 2.439 266 L HA 0.275 4.614 4.340 -0.000 0.000 0.269 266 L C -0.113 176.775 176.870 0.029 0.000 1.179 266 L CA -0.786 54.079 54.840 0.043 0.000 0.828 266 L CB 0.367 42.475 42.059 0.082 0.000 1.106 266 L HN 0.501 nan 8.230 nan 0.000 0.467 267 V N 1.395 121.304 119.914 -0.009 0.000 2.383 267 V HA 0.117 4.236 4.120 -0.000 0.000 0.275 267 V C 0.397 176.427 176.094 -0.107 0.000 1.036 267 V CA -0.593 61.694 62.300 -0.022 0.000 0.889 267 V CB 1.140 32.941 31.823 -0.036 0.000 0.985 267 V HN 0.770 nan 8.190 nan 0.000 0.459 268 T N 8.465 122.952 114.554 -0.113 0.000 2.829 268 T HA 0.156 4.506 4.350 -0.000 0.000 0.293 268 T C -2.193 172.354 174.700 -0.254 0.000 0.970 268 T CA -0.410 61.505 62.100 -0.308 0.000 1.168 268 T CB 0.384 69.173 68.868 -0.131 0.000 0.911 268 T HN 0.493 nan 8.240 nan 0.000 0.535 269 P HA 0.159 nan 4.420 nan 0.000 0.268 269 P C 0.585 177.859 177.300 -0.044 0.000 1.205 269 P CA -0.107 62.922 63.100 -0.118 0.000 0.771 269 P CB 0.814 32.328 31.700 -0.309 0.000 0.858 270 E N 1.872 122.126 120.200 0.089 0.000 2.290 270 E HA 0.134 4.484 4.350 -0.000 0.000 0.197 270 E C 0.126 176.761 176.600 0.058 0.000 0.948 270 E CA 0.341 56.779 56.400 0.063 0.000 0.895 270 E CB 0.303 30.055 29.700 0.086 0.000 0.865 270 E HN 0.390 nan 8.360 nan 0.000 0.486 271 I N 1.770 122.400 120.570 0.101 0.000 2.582 271 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 271 I C -0.748 175.475 176.117 0.175 0.000 1.066 271 I CA -0.825 60.536 61.300 0.101 0.000 1.053 271 I CB 2.197 40.244 38.000 0.078 0.000 1.241 271 I HN -0.067 nan 8.210 nan 0.000 0.421 272 I N 4.036 124.703 120.570 0.162 0.000 2.466 272 I HA 0.273 4.442 4.170 -0.000 0.000 0.289 272 I C 0.443 176.734 176.117 0.289 0.000 1.026 272 I CA -0.516 60.936 61.300 0.254 0.000 1.078 272 I CB 2.240 40.291 38.000 0.085 0.000 1.249 272 I HN 0.656 nan 8.210 nan 0.000 0.429 273 S N 2.126 118.077 115.700 0.418 0.000 2.608 273 S HA 0.181 4.650 4.470 -0.000 0.000 0.261 273 S C 0.182 175.033 174.600 0.418 0.000 1.314 273 S CA -0.281 58.111 58.200 0.320 0.000 0.992 273 S CB 0.568 63.892 63.200 0.206 0.000 0.935 273 S HN 0.802 nan 8.310 nan 0.000 0.564 274 D N -0.113 120.428 120.400 0.235 0.000 2.737 274 D HA -0.144 4.495 4.640 -0.000 0.000 0.233 274 D C -0.079 176.395 176.300 0.289 0.000 1.155 274 D CA 1.334 55.467 54.000 0.221 0.000 0.667 274 D CB -1.587 39.308 40.800 0.158 0.000 1.060 274 D HN 0.763 nan 8.370 nan 0.000 0.427 275 D N -1.924 118.601 120.400 0.210 0.000 2.837 275 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 275 D C 0.701 177.058 176.300 0.095 0.000 1.152 275 D CA 1.396 55.477 54.000 0.135 0.000 0.736 275 D CB -1.034 39.833 40.800 0.111 0.000 1.084 275 D HN 0.594 nan 8.370 nan 0.000 0.429 276 G N 0.134 108.964 108.800 0.050 0.000 2.562 276 G HA2 0.520 4.479 3.960 -0.000 0.000 0.275 276 G HA3 0.520 4.479 3.960 -0.000 0.000 0.275 276 G C -0.085 174.642 174.900 -0.288 0.000 1.196 276 G CA 0.120 45.002 45.100 -0.363 0.000 0.908 276 G HN 0.344 nan 8.290 nan 0.000 0.524 277 D N -2.513 117.673 120.400 -0.357 0.000 2.579 277 D HA 0.394 5.034 4.640 -0.000 0.000 0.257 277 D C -1.626 174.545 176.300 -0.216 0.000 1.176 277 D CA -0.942 52.934 54.000 -0.207 0.000 0.914 277 D CB 1.402 42.131 40.800 -0.118 0.000 1.431 277 D HN 0.350 nan 8.370 nan 0.000 0.454 278 Y N -0.005 120.142 120.300 -0.255 0.000 2.345 278 Y HA 0.369 4.918 4.550 -0.000 0.000 0.331 278 Y C -0.684 175.112 175.900 -0.175 0.000 0.959 278 Y CA -0.730 57.217 58.100 -0.256 0.000 1.204 278 Y CB 1.478 39.796 38.460 -0.238 0.000 1.135 278 Y HN 0.487 nan 8.280 nan 0.000 0.477 279 E N 7.121 126.986 120.200 -0.559 0.000 2.400 279 E HA 0.151 4.501 4.350 -0.000 0.000 0.232 279 E C -0.598 175.594 176.600 -0.680 0.000 0.988 279 E CA -0.633 55.472 56.400 -0.491 0.000 0.823 279 E CB 0.328 29.862 29.700 -0.277 0.000 1.246 279 E HN 0.665 nan 8.360 nan 0.000 0.441 280 K N 4.375 124.188 120.400 -0.978 0.000 2.427 280 K HA -0.099 4.221 4.320 -0.000 0.000 0.262 280 K C -1.556 174.831 176.600 -0.355 0.000 1.094 280 K CA -0.145 55.699 56.287 -0.739 0.000 1.184 280 K CB 0.532 32.840 32.500 -0.319 0.000 0.796 280 K HN 0.369 nan 8.250 nan 0.000 0.491 281 P HA 0.077 nan 4.420 nan 0.000 0.262 281 P C -0.960 176.243 177.300 -0.163 0.000 1.304 281 P CA 0.016 63.016 63.100 -0.167 0.000 0.859 281 P CB 0.372 32.049 31.700 -0.039 0.000 1.310 282 N N 0.174 118.689 118.700 -0.309 0.000 2.405 282 N HA 0.256 4.996 4.740 -0.000 0.000 0.299 282 N C -0.542 174.828 175.510 -0.233 0.000 1.075 282 N CA -0.570 52.373 53.050 -0.178 0.000 0.884 282 N CB 2.536 40.946 38.487 -0.128 0.000 1.194 282 N HN -0.228 nan 8.380 nan 0.000 0.491 283 V N 1.822 121.636 119.914 -0.168 0.000 2.509 283 V HA 0.371 4.490 4.120 -0.000 0.000 0.284 283 V C 0.185 175.986 176.094 -0.489 0.000 1.047 283 V CA -0.427 61.633 62.300 -0.399 0.000 0.952 283 V CB 0.822 32.283 31.823 -0.603 0.000 0.988 283 V HN 0.503 nan 8.190 nan 0.000 0.469 284 K N 4.414 124.427 120.400 -0.645 0.000 2.443 284 K HA 0.571 4.891 4.320 -0.000 0.000 0.252 284 K C -1.498 174.832 176.600 -0.449 0.000 0.933 284 K CA -0.516 55.560 56.287 -0.351 0.000 0.792 284 K CB 2.452 34.841 32.500 -0.184 0.000 1.185 284 K HN 0.592 nan 8.250 nan 0.000 0.425 285 W N 1.149 122.475 121.300 0.044 0.000 2.844 285 W HA 0.194 4.854 4.660 -0.000 0.000 0.340 285 W C -0.422 176.150 176.519 0.089 0.000 1.093 285 W CA -0.713 56.668 57.345 0.059 0.000 1.212 285 W CB 1.843 31.328 29.460 0.042 0.000 1.422 285 W HN 0.641 nan 8.180 nan 0.000 0.515 286 H N 2.447 121.645 119.070 0.214 0.000 2.673 286 H HA 0.522 5.077 4.556 -0.000 0.000 0.293 286 H C -1.039 174.369 175.328 0.133 0.000 1.065 286 H CA 0.012 56.137 56.048 0.128 0.000 1.236 286 H CB 0.277 30.085 29.762 0.078 0.000 1.389 286 H HN 0.222 nan 8.280 nan 0.000 0.481 287 L N 7.024 128.143 121.223 -0.173 0.000 2.331 287 L HA 0.528 4.867 4.340 -0.000 0.000 0.275 287 L C -2.021 174.779 176.870 -0.117 0.000 1.022 287 L CA -2.051 52.737 54.840 -0.086 0.000 0.812 287 L CB 1.861 43.910 42.059 -0.017 0.000 1.257 287 L HN 0.601 nan 8.230 nan 0.000 0.435 288 P HA 0.245 nan 4.420 nan 0.000 0.282 288 P C -0.073 177.292 177.300 0.109 0.000 1.259 288 P CA -0.598 62.518 63.100 0.027 0.000 0.826 288 P CB 1.281 32.990 31.700 0.014 0.000 1.064 289 E N 0.228 120.475 120.200 0.078 0.000 2.055 289 E HA -0.216 4.134 4.350 -0.000 0.000 0.209 289 E C 0.448 176.948 176.600 -0.168 0.000 1.036 289 E CA 1.337 57.718 56.400 -0.032 0.000 0.849 289 E CB -0.390 29.314 29.700 0.006 0.000 0.767 289 E HN 0.391 nan 8.360 nan 0.000 0.461 290 F N 2.189 122.040 119.950 -0.164 0.000 2.613 290 F HA 0.115 4.641 4.527 -0.000 0.000 0.341 290 F C -0.916 174.813 175.800 -0.119 0.000 1.288 290 F CA 0.332 58.241 58.000 -0.151 0.000 1.103 290 F CB -0.252 38.697 39.000 -0.085 0.000 1.423 290 F HN -0.311 nan 8.300 nan 0.000 0.651 291 T N 5.516 119.965 114.554 -0.175 0.000 3.548 291 T HA 0.116 4.466 4.350 -0.000 0.000 0.329 291 T C 0.447 175.089 174.700 -0.096 0.000 0.960 291 T CA -0.684 61.283 62.100 -0.222 0.000 1.041 291 T CB 0.962 69.771 68.868 -0.097 0.000 1.065 291 T HN 0.525 nan 8.240 nan 0.000 0.459 292 N N 1.460 120.099 118.700 -0.102 0.000 2.388 292 N HA 0.155 4.895 4.740 -0.000 0.000 0.176 292 N C 0.192 175.667 175.510 -0.059 0.000 1.062 292 N CA 0.046 53.075 53.050 -0.035 0.000 0.895 292 N CB 0.763 39.256 38.487 0.010 0.000 1.018 292 N HN 0.599 nan 8.380 nan 0.000 0.456 293 E N -0.348 119.788 120.200 -0.107 0.000 2.366 293 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 293 E C -1.507 174.967 176.600 -0.210 0.000 0.923 293 E CA -1.074 55.246 56.400 -0.133 0.000 0.761 293 E CB 3.114 32.755 29.700 -0.099 0.000 1.231 293 E HN 0.008 nan 8.360 nan 0.000 0.443 294 V N -1.129 118.608 119.914 -0.295 0.000 3.102 294 V HA 0.963 5.083 4.120 -0.000 0.000 0.312 294 V C -0.664 175.289 176.094 -0.236 0.000 1.135 294 V CA -0.579 61.459 62.300 -0.438 0.000 1.022 294 V CB 1.771 32.916 31.823 -1.130 0.000 1.056 294 V HN 0.814 nan 8.190 nan 0.000 0.436 295 S N 1.339 117.028 115.700 -0.019 0.000 2.567 295 S HA 0.884 5.354 4.470 -0.000 0.000 0.270 295 S C -1.159 173.682 174.600 0.401 0.000 1.152 295 S CA -0.632 57.636 58.200 0.113 0.000 0.835 295 S CB 1.633 64.826 63.200 -0.011 0.000 1.115 295 S HN 2.218 nan 8.310 nan 0.000 0.459 296 F N -0.237 119.861 119.950 0.247 0.000 2.599 296 F HA 0.862 5.388 4.527 -0.000 0.000 0.311 296 F C -1.354 174.528 175.800 0.137 0.000 1.076 296 F CA -1.387 56.740 58.000 0.211 0.000 0.937 296 F CB 1.027 40.163 39.000 0.228 0.000 1.282 296 F HN 0.537 nan 8.300 nan 0.000 0.460 297 I N 3.470 124.192 120.570 0.254 0.000 2.441 297 I HA 0.437 4.607 4.170 -0.000 0.000 0.295 297 I C -0.824 175.414 176.117 0.202 0.000 0.994 297 I CA -0.683 60.658 61.300 0.068 0.000 1.144 297 I CB 1.679 39.709 38.000 0.050 0.000 1.314 297 I HN 0.755 nan 8.210 nan 0.000 0.445 298 F N 5.261 125.270 119.950 0.098 0.000 2.546 298 F HA 0.649 5.176 4.527 -0.000 0.000 0.320 298 F C -1.233 174.657 175.800 0.150 0.000 1.076 298 F CA -1.237 56.812 58.000 0.081 0.000 0.928 298 F CB 1.406 40.395 39.000 -0.018 0.000 1.189 298 F HN 0.336 nan 8.300 nan 0.000 0.465 299 Y N 2.496 122.907 120.300 0.185 0.000 2.359 299 Y HA 0.413 4.963 4.550 -0.000 0.000 0.336 299 Y C -1.360 174.629 175.900 0.148 0.000 1.098 299 Y CA -0.557 57.622 58.100 0.131 0.000 1.272 299 Y CB 1.014 39.506 38.460 0.053 0.000 1.112 299 Y HN 0.804 nan 8.280 nan 0.000 0.481 300 Q N 7.831 127.636 119.800 0.009 0.000 2.357 300 Q HA 0.532 4.871 4.340 -0.000 0.000 0.266 300 Q C -2.901 173.094 176.000 -0.009 0.000 1.021 300 Q CA -2.665 53.184 55.803 0.076 0.000 0.784 300 Q CB 1.887 30.753 28.738 0.213 0.000 1.243 300 Q HN 0.326 nan 8.270 nan 0.000 0.465 301 P HA 0.067 nan 4.420 nan 0.000 0.267 301 P C -1.082 176.245 177.300 0.044 0.000 1.205 301 P CA 0.037 63.130 63.100 -0.012 0.000 0.765 301 P CB 0.868 32.584 31.700 0.027 0.000 0.828 302 V N 3.599 123.539 119.914 0.044 0.000 2.962 302 V HA 0.559 4.679 4.120 -0.000 0.000 0.313 302 V C -0.183 175.920 176.094 0.014 0.000 1.099 302 V CA -0.350 61.971 62.300 0.035 0.000 0.971 302 V CB 2.744 34.586 31.823 0.032 0.000 1.028 302 V HN 0.410 nan 8.190 nan 0.000 0.430 303 T N 4.690 119.245 114.554 0.002 0.000 2.949 303 T HA 0.668 5.018 4.350 -0.000 0.000 0.300 303 T C -0.797 173.892 174.700 -0.017 0.000 0.988 303 T CA -0.115 61.982 62.100 -0.004 0.000 0.993 303 T CB 0.724 69.594 68.868 0.003 0.000 0.984 303 T HN 0.419 nan 8.240 nan 0.000 0.442 304 I N 2.661 123.216 120.570 -0.025 0.000 2.478 304 I HA 0.599 4.769 4.170 -0.000 0.000 0.287 304 I C 0.971 177.071 176.117 -0.028 0.000 1.042 304 I CA -0.551 60.730 61.300 -0.033 0.000 1.067 304 I CB 1.534 39.504 38.000 -0.050 0.000 1.233 304 I HN 0.887 nan 8.210 nan 0.000 0.431 305 G N 5.896 114.683 108.800 -0.022 0.000 2.550 305 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.277 305 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.277 305 G C 0.365 175.258 174.900 -0.011 0.000 1.190 305 G CA 0.274 45.363 45.100 -0.018 0.000 0.971 305 G HN 0.665 nan 8.290 nan 0.000 0.559 306 K N 1.377 121.771 120.400 -0.009 0.000 2.444 306 K HA 0.600 4.919 4.320 -0.000 0.000 0.193 306 K C 1.235 177.833 176.600 -0.003 0.000 1.024 306 K CA 0.800 57.085 56.287 -0.003 0.000 1.077 306 K CB 0.310 32.811 32.500 0.001 0.000 0.833 306 K HN 0.876 nan 8.250 nan 0.000 0.517 307 A N 1.471 124.284 122.820 -0.012 0.000 2.322 307 A HA 0.346 4.665 4.320 -0.000 0.000 0.269 307 A C -0.297 177.283 177.584 -0.006 0.000 1.094 307 A CA -0.269 51.760 52.037 -0.014 0.000 0.807 307 A CB 0.435 19.414 19.000 -0.034 0.000 1.047 307 A HN -0.053 nan 8.150 nan 0.000 0.487 308 K N 0.323 120.725 120.400 0.004 0.000 2.397 308 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 308 K C -1.036 175.580 176.600 0.026 0.000 0.932 308 K CA -0.289 56.007 56.287 0.015 0.000 0.795 308 K CB 2.179 34.693 32.500 0.022 0.000 1.159 308 K HN 0.872 nan 8.250 nan 0.000 0.424 309 A N 2.938 125.777 122.820 0.032 0.000 2.422 309 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 309 A C -0.769 176.854 177.584 0.066 0.000 1.041 309 A CA -0.895 51.179 52.037 0.062 0.000 0.708 309 A CB 1.036 20.066 19.000 0.050 0.000 1.257 309 A HN 0.645 nan 8.150 nan 0.000 0.414 310 R N 1.782 122.328 120.500 0.077 0.000 2.408 310 R HA 0.178 4.518 4.340 -0.000 0.000 0.308 310 R C -0.966 175.408 176.300 0.123 0.000 1.210 310 R CA -0.242 55.837 56.100 -0.034 0.000 1.115 310 R CB 0.212 30.455 30.300 -0.095 0.000 1.127 310 R HN 0.552 nan 8.270 nan 0.000 0.523 311 F N 5.414 125.346 119.950 -0.029 0.000 2.487 311 F HA 0.066 4.593 4.527 -0.000 0.000 0.364 311 F C -0.028 175.877 175.800 0.175 0.000 1.126 311 F CA -0.468 57.589 58.000 0.095 0.000 1.135 311 F CB -0.261 38.797 39.000 0.097 0.000 1.127 311 F HN 0.402 nan 8.300 nan 0.000 0.559 312 H N 4.506 123.511 119.070 -0.108 0.000 2.806 312 H HA 0.694 5.249 4.556 -0.000 0.000 0.367 312 H C -0.752 174.240 175.328 -0.560 0.000 1.136 312 H CA -0.263 55.597 56.048 -0.312 0.000 1.178 312 H CB 1.804 31.536 29.762 -0.051 0.000 1.718 312 H HN 0.778 nan 8.280 nan 0.000 0.540 313 G N 2.797 110.524 108.800 -1.788 0.000 2.428 313 G HA2 0.311 4.271 3.960 -0.000 0.000 0.304 313 G HA3 0.311 4.271 3.960 -0.000 0.000 0.304 313 G C -1.906 172.143 174.900 -1.418 0.000 1.303 313 G CA -1.068 43.074 45.100 -1.596 0.000 0.825 313 G HN 0.728 nan 8.290 nan 0.000 0.484 314 R N -0.480 119.606 120.500 -0.690 0.000 2.628 314 R HA 0.672 5.011 4.340 -0.000 0.000 0.288 314 R C -1.386 174.782 176.300 -0.220 0.000 0.980 314 R CA -0.541 55.328 56.100 -0.385 0.000 0.891 314 R CB 2.238 32.387 30.300 -0.250 0.000 1.188 314 R HN 0.431 nan 8.270 nan 0.000 0.450 315 V N 3.351 123.035 119.914 -0.384 0.000 2.439 315 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 315 V C -0.216 175.681 176.094 -0.329 0.000 1.039 315 V CA -0.332 61.729 62.300 -0.398 0.000 0.913 315 V CB 1.701 33.097 31.823 -0.713 0.000 0.983 315 V HN 0.831 nan 8.190 nan 0.000 0.460 316 T N 4.356 118.815 114.554 -0.157 0.000 2.829 316 T HA 0.452 4.802 4.350 -0.000 0.000 0.280 316 T C -0.613 174.044 174.700 -0.070 0.000 0.999 316 T CA -0.422 61.615 62.100 -0.106 0.000 0.983 316 T CB 1.577 70.396 68.868 -0.082 0.000 0.968 316 T HN 0.634 nan 8.240 nan 0.000 0.446 317 Q N 3.739 123.492 119.800 -0.078 0.000 2.413 317 Q HA 0.399 4.739 4.340 -0.000 0.000 0.258 317 Q C -2.788 173.160 176.000 -0.087 0.000 1.037 317 Q CA -2.286 53.478 55.803 -0.065 0.000 0.764 317 Q CB 1.007 29.704 28.738 -0.067 0.000 1.217 317 Q HN 0.213 nan 8.270 nan 0.000 0.490 318 P HA 0.075 nan 4.420 nan 0.000 0.268 318 P C -0.949 176.331 177.300 -0.034 0.000 1.204 318 P CA 0.266 63.339 63.100 -0.045 0.000 0.768 318 P CB 0.590 32.272 31.700 -0.030 0.000 0.842 319 L N 3.625 124.834 121.223 -0.023 0.000 2.342 319 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 319 L C 0.763 177.652 176.870 0.031 0.000 1.008 319 L CA -0.662 54.185 54.840 0.012 0.000 0.818 319 L CB 1.670 43.753 42.059 0.040 0.000 1.296 319 L HN 0.397 nan 8.230 nan 0.000 0.427 320 K N 0.000 120.430 120.400 0.050 0.000 2.780 320 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 320 K CA 0.000 56.312 56.287 0.041 0.000 0.838 320 K CB 0.000 32.514 32.500 0.024 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543