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 3hq6_1_B DATA FIRST_RESID 22 DATA SEQUENCE ADELQQRAQG LFKPVPAKAP TLKGNPASPV KVELGKMLYF DPRLSASHLI DATA SEQUENCE SCNTCHNVGL GGGDLQATST GHGWQKGPRN APTVLNSVFN TAQFWDGRAK DATA SEQUENCE DLAEQAKGPV QASVEMNNTP DQVVKTLNSI PDYVALFKKA FPGEKDPVTF DATA SEQUENCE DNMAKAIEVF EATLITPDSP FDQYLKGKKK ALDGKQTAGL KLFLDKGCVA DATA SEQUENCE CHGGLNLGGT GYFPFGVVEK XXXXXXXXXX XGRFAVTNTA KDEYVFRAPS DATA SEQUENCE LRNVAITYPY FHSGVVWSLK EAVAVMGSAQ FGIKLSDDES EAIAAFLGSL DATA SEQUENCE TGKQPKVVYP IMPASTDATP RPRL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.623 177.584 0.066 0.000 1.274 22 A CA 0.000 52.078 52.037 0.068 0.000 0.836 22 A CB 0.000 19.037 19.000 0.061 0.000 0.831 23 D N 0.953 121.374 120.400 0.036 0.000 2.144 23 D HA -0.101 4.534 4.640 -0.008 0.000 0.199 23 D C 1.734 178.048 176.300 0.023 0.000 0.984 23 D CA 1.461 55.471 54.000 0.016 0.000 0.834 23 D CB -0.040 40.763 40.800 0.004 0.000 0.955 23 D HN 0.651 nan 8.370 nan 0.000 0.465 24 E N 0.037 120.257 120.200 0.032 0.000 2.047 24 E HA -0.152 4.193 4.350 -0.008 0.000 0.191 24 E C 2.163 178.798 176.600 0.059 0.000 0.987 24 E CA 0.320 56.741 56.400 0.034 0.000 0.799 24 E CB -0.207 29.510 29.700 0.028 0.000 0.752 24 E HN 0.170 nan 8.360 nan 0.000 0.449 25 L N 1.754 123.028 121.223 0.085 0.000 2.013 25 L HA -0.260 4.075 4.340 -0.008 0.000 0.212 25 L C 2.502 179.492 176.870 0.199 0.000 1.073 25 L CA 1.927 56.851 54.840 0.139 0.000 0.753 25 L CB -0.645 41.508 42.059 0.157 0.000 0.890 25 L HN 0.108 nan 8.230 nan 0.000 0.432 26 Q N -1.217 118.677 119.800 0.155 0.000 2.084 26 Q HA -0.264 4.071 4.340 -0.008 0.000 0.202 26 Q C 2.220 178.218 176.000 -0.003 0.000 0.978 26 Q CA 2.055 57.871 55.803 0.022 0.000 0.844 26 Q CB -0.093 28.528 28.738 -0.195 0.000 0.898 26 Q HN 0.669 nan 8.270 nan 0.000 0.426 27 Q N -0.375 119.429 119.800 0.007 0.000 2.119 27 Q HA -0.161 4.175 4.340 -0.008 0.000 0.201 27 Q C 2.112 178.136 176.000 0.040 0.000 0.972 27 Q CA 1.148 56.954 55.803 0.005 0.000 0.847 27 Q CB -0.080 28.657 28.738 -0.003 0.000 0.903 27 Q HN 0.250 nan 8.270 nan 0.000 0.433 28 R N 0.565 121.107 120.500 0.070 0.000 2.080 28 R HA -0.170 4.165 4.340 -0.008 0.000 0.236 28 R C 2.221 178.600 176.300 0.132 0.000 1.137 28 R CA 1.462 57.610 56.100 0.080 0.000 0.943 28 R CB -0.332 30.019 30.300 0.084 0.000 0.846 28 R HN 0.259 nan 8.270 nan 0.000 0.431 29 A N 0.513 123.488 122.820 0.258 0.000 1.908 29 A HA -0.247 4.068 4.320 -0.008 0.000 0.218 29 A C 2.045 179.823 177.584 0.322 0.000 1.181 29 A CA 1.677 53.993 52.037 0.465 0.000 0.627 29 A CB -0.565 18.831 19.000 0.659 0.000 0.818 29 A HN 0.512 nan 8.150 nan 0.000 0.445 30 Q N -0.838 119.040 119.800 0.131 0.000 2.226 30 Q HA -0.096 4.240 4.340 -0.008 0.000 0.204 30 Q C 2.086 178.105 176.000 0.032 0.000 0.975 30 Q CA 1.065 56.892 55.803 0.040 0.000 0.866 30 Q CB -0.366 28.355 28.738 -0.029 0.000 0.915 30 Q HN 0.718 nan 8.270 nan 0.000 0.440 31 G N -0.017 108.799 108.800 0.027 0.000 2.394 31 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.215 31 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.215 31 G C 1.112 175.979 174.900 -0.056 0.000 1.165 31 G CA 0.388 45.480 45.100 -0.013 0.000 0.784 31 G HN 0.158 nan 8.290 nan 0.000 0.535 32 L N -0.898 120.255 121.223 -0.117 0.000 2.513 32 L HA 0.496 4.831 4.340 -0.008 0.000 0.222 32 L C -0.221 176.332 176.870 -0.527 0.000 1.096 32 L CA 0.056 54.668 54.840 -0.379 0.000 0.857 32 L CB -0.223 41.475 42.059 -0.601 0.000 1.026 32 L HN 0.073 nan 8.230 nan 0.000 0.469 33 F N -1.610 118.398 119.950 0.097 0.000 2.650 33 F HA 0.638 5.160 4.527 -0.008 0.000 0.320 33 F C 0.082 175.874 175.800 -0.013 0.000 1.091 33 F CA -1.160 56.893 58.000 0.088 0.000 0.962 33 F CB 1.256 40.368 39.000 0.187 0.000 1.363 33 F HN -0.460 nan 8.300 nan 0.000 0.482 34 K N 1.278 121.786 120.400 0.180 0.000 2.502 34 K HA 0.454 4.769 4.320 -0.008 0.000 0.257 34 K C -3.056 173.510 176.600 -0.056 0.000 0.938 34 K CA -1.891 54.404 56.287 0.013 0.000 0.819 34 K CB 2.451 34.930 32.500 -0.035 0.000 1.333 34 K HN 0.181 nan 8.250 nan 0.000 0.434 35 P HA 0.134 nan 4.420 nan 0.000 0.274 35 P C -0.014 177.185 177.300 -0.168 0.000 1.237 35 P CA -0.531 62.490 63.100 -0.132 0.000 0.793 35 P CB 0.557 32.185 31.700 -0.120 0.000 0.977 36 V N 4.150 123.967 119.914 -0.161 0.000 2.557 36 V HA 0.013 4.128 4.120 -0.008 0.000 0.301 36 V C -1.393 174.637 176.094 -0.108 0.000 1.026 36 V CA -0.532 61.652 62.300 -0.193 0.000 1.137 36 V CB -0.586 31.199 31.823 -0.063 0.000 0.917 36 V HN 0.645 nan 8.190 nan 0.000 0.484 37 P HA 0.153 nan 4.420 nan 0.000 0.272 37 P C 0.284 177.602 177.300 0.031 0.000 1.223 37 P CA -0.344 62.745 63.100 -0.017 0.000 0.784 37 P CB 1.002 32.718 31.700 0.026 0.000 0.923 38 A N 2.572 125.400 122.820 0.013 0.000 2.277 38 A HA -0.070 4.245 4.320 -0.008 0.000 0.208 38 A C 0.781 178.380 177.584 0.024 0.000 1.202 38 A CA 0.949 52.994 52.037 0.014 0.000 0.762 38 A CB -0.895 18.106 19.000 0.001 0.000 0.770 38 A HN 0.661 nan 8.150 nan 0.000 0.487 39 K N -2.726 117.701 120.400 0.046 0.000 2.598 39 K HA 0.556 4.871 4.320 -0.008 0.000 0.271 39 K C -0.657 175.973 176.600 0.050 0.000 0.947 39 K CA -0.359 55.949 56.287 0.035 0.000 0.854 39 K CB 0.633 33.143 32.500 0.017 0.000 1.401 39 K HN 0.371 nan 8.250 nan 0.000 0.415 40 A N 3.179 126.003 122.820 0.007 0.000 2.573 40 A HA 0.190 4.506 4.320 -0.008 0.000 0.250 40 A C -1.675 175.907 177.584 -0.002 0.000 1.049 40 A CA -0.410 51.609 52.037 -0.031 0.000 0.767 40 A CB -0.886 18.073 19.000 -0.068 0.000 0.965 40 A HN 0.538 nan 8.150 nan 0.000 0.514 41 P HA 0.126 nan 4.420 nan 0.000 0.269 41 P C -0.095 177.195 177.300 -0.016 0.000 1.209 41 P CA -0.012 63.109 63.100 0.036 0.000 0.776 41 P CB 0.302 32.053 31.700 0.085 0.000 0.876 42 T N 2.985 117.539 114.554 -0.000 0.000 2.870 42 T HA 0.232 4.577 4.350 -0.008 0.000 0.300 42 T C 0.409 175.101 174.700 -0.013 0.000 0.989 42 T CA -0.023 62.072 62.100 -0.009 0.000 1.139 42 T CB -0.115 68.753 68.868 -0.000 0.000 0.920 42 T HN 0.196 nan 8.240 nan 0.000 0.537 43 L N 3.457 124.668 121.223 -0.019 0.000 2.265 43 L HA 0.422 4.758 4.340 -0.008 0.000 0.289 43 L C 0.646 177.515 176.870 -0.001 0.000 1.033 43 L CA -0.920 53.910 54.840 -0.017 0.000 0.814 43 L CB 1.007 43.053 42.059 -0.023 0.000 1.203 43 L HN 0.551 nan 8.230 nan 0.000 0.423 44 K N 2.425 122.826 120.400 0.001 0.000 2.511 44 K HA 0.087 4.402 4.320 -0.008 0.000 0.280 44 K C 1.163 177.774 176.600 0.018 0.000 1.008 44 K CA 1.160 57.452 56.287 0.009 0.000 1.050 44 K CB 0.281 32.785 32.500 0.007 0.000 0.889 44 K HN 0.862 nan 8.250 nan 0.000 0.484 45 G N 2.928 111.744 108.800 0.026 0.000 2.168 45 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.263 45 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.263 45 G C -0.125 174.813 174.900 0.064 0.000 0.977 45 G CA 0.560 45.685 45.100 0.041 0.000 0.659 45 G HN 0.736 nan 8.290 nan 0.000 0.533 46 N N 0.237 118.970 118.700 0.054 0.000 2.751 46 N HA 0.395 5.130 4.740 -0.008 0.000 0.238 46 N C -2.826 172.704 175.510 0.033 0.000 1.351 46 N CA -1.329 51.767 53.050 0.077 0.000 0.751 46 N CB 1.736 40.271 38.487 0.080 0.000 1.342 46 N HN 0.110 nan 8.380 nan 0.000 0.540 47 P HA 0.230 nan 4.420 nan 0.000 0.276 47 P C -0.281 176.992 177.300 -0.045 0.000 1.230 47 P CA -0.339 62.752 63.100 -0.015 0.000 0.776 47 P CB 0.841 32.531 31.700 -0.018 0.000 0.888 48 A N 3.508 126.302 122.820 -0.042 0.000 2.561 48 A HA 0.417 4.732 4.320 -0.008 0.000 0.234 48 A C 0.603 178.147 177.584 -0.068 0.000 1.055 48 A CA 0.536 52.542 52.037 -0.052 0.000 0.756 48 A CB -0.650 18.327 19.000 -0.038 0.000 0.986 48 A HN 0.686 nan 8.150 nan 0.000 0.505 49 S N 1.526 117.175 115.700 -0.085 0.000 2.556 49 S HA 0.675 5.140 4.470 -0.008 0.000 0.271 49 S C -2.440 172.116 174.600 -0.072 0.000 1.135 49 S CA -1.081 57.070 58.200 -0.081 0.000 0.858 49 S CB 1.562 64.697 63.200 -0.108 0.000 1.114 49 S HN 0.276 nan 8.310 nan 0.000 0.468 50 P HA -0.195 nan 4.420 nan 0.000 0.219 50 P C 1.584 178.845 177.300 -0.064 0.000 1.158 50 P CA 1.316 64.388 63.100 -0.047 0.000 0.895 50 P CB -0.030 31.646 31.700 -0.040 0.000 0.792 51 V N -0.159 119.703 119.914 -0.087 0.000 2.358 51 V HA -0.226 3.890 4.120 -0.008 0.000 0.246 51 V C 2.457 178.465 176.094 -0.144 0.000 1.047 51 V CA 2.080 64.317 62.300 -0.105 0.000 1.035 51 V CB -0.820 30.940 31.823 -0.105 0.000 0.658 51 V HN 0.060 nan 8.190 nan 0.000 0.452 52 K N -0.568 119.718 120.400 -0.189 0.000 2.057 52 K HA -0.126 4.189 4.320 -0.008 0.000 0.207 52 K C 1.980 178.514 176.600 -0.109 0.000 1.049 52 K CA 1.896 58.044 56.287 -0.231 0.000 0.931 52 K CB -0.170 32.134 32.500 -0.326 0.000 0.714 52 K HN 0.414 nan 8.250 nan 0.000 0.440 53 V N 1.839 121.718 119.914 -0.059 0.000 2.407 53 V HA -0.232 3.883 4.120 -0.008 0.000 0.248 53 V C 2.383 178.467 176.094 -0.016 0.000 1.055 53 V CA 2.228 64.541 62.300 0.022 0.000 1.049 53 V CB -0.452 31.399 31.823 0.047 0.000 0.662 53 V HN 0.513 nan 8.190 nan 0.000 0.455 54 E N -0.017 120.147 120.200 -0.061 0.000 2.072 54 E HA -0.218 4.127 4.350 -0.008 0.000 0.190 54 E C 2.227 178.768 176.600 -0.098 0.000 0.982 54 E CA 1.238 57.586 56.400 -0.086 0.000 0.803 54 E CB -0.121 29.535 29.700 -0.073 0.000 0.755 54 E HN 0.443 nan 8.360 nan 0.000 0.453 55 L N 1.015 122.183 121.223 -0.092 0.000 1.994 55 L HA -0.020 4.315 4.340 -0.008 0.000 0.208 55 L C 2.337 179.170 176.870 -0.061 0.000 1.071 55 L CA 2.599 57.391 54.840 -0.079 0.000 0.745 55 L CB -1.056 40.879 42.059 -0.206 0.000 0.892 55 L HN 0.223 nan 8.230 nan 0.000 0.431 56 G N -0.809 107.957 108.800 -0.057 0.000 2.442 56 G HA2 -0.356 3.599 3.960 -0.008 0.000 0.219 56 G HA3 -0.356 3.599 3.960 -0.008 0.000 0.219 56 G C 1.704 176.537 174.900 -0.111 0.000 1.141 56 G CA 0.949 46.061 45.100 0.019 0.000 0.763 56 G HN 0.487 nan 8.290 nan 0.000 0.554 57 K N -0.196 119.932 120.400 -0.453 0.000 2.032 57 K HA -0.052 4.263 4.320 -0.008 0.000 0.209 57 K C 2.594 179.072 176.600 -0.203 0.000 1.048 57 K CA 1.490 57.242 56.287 -0.892 0.000 0.927 57 K CB -0.258 31.675 32.500 -0.945 0.000 0.712 57 K HN 0.311 nan 8.250 nan 0.000 0.441 58 M N 0.484 120.050 119.600 -0.056 0.000 2.149 58 M HA -0.188 4.287 4.480 -0.008 0.000 0.261 58 M C 2.029 178.456 176.300 0.210 0.000 1.064 58 M CA 1.540 56.914 55.300 0.125 0.000 1.102 58 M CB -0.174 32.550 32.600 0.207 0.000 1.369 58 M HN 0.176 nan 8.290 nan 0.000 0.408 59 L N -2.017 119.289 121.223 0.138 0.000 2.240 59 L HA -0.144 4.191 4.340 -0.008 0.000 0.211 59 L C 2.362 179.284 176.870 0.087 0.000 1.106 59 L CA 0.713 55.603 54.840 0.084 0.000 0.793 59 L CB -0.537 41.530 42.059 0.014 0.000 0.927 59 L HN 0.252 nan 8.230 nan 0.000 0.446 60 Y N -0.336 119.934 120.300 -0.050 0.000 2.314 60 Y HA -0.165 4.379 4.550 -0.010 0.000 0.293 60 Y C 1.811 177.543 175.900 -0.279 0.000 1.129 60 Y CA 1.404 59.422 58.100 -0.137 0.000 1.201 60 Y CB 0.056 38.432 38.460 -0.139 0.000 0.999 60 Y HN 0.016 nan 8.280 nan 0.000 0.541 61 F N -0.371 119.643 119.950 0.106 0.000 2.765 61 F HA 0.091 4.613 4.527 -0.008 0.000 0.302 61 F C 0.592 176.421 175.800 0.049 0.000 1.111 61 F CA 0.117 58.135 58.000 0.029 0.000 1.359 61 F CB 0.088 39.018 39.000 -0.117 0.000 1.097 61 F HN -0.120 nan 8.300 nan 0.000 0.577 62 D N 2.436 122.941 120.400 0.175 0.000 2.365 62 D HA 0.106 4.741 4.640 -0.008 0.000 0.237 62 D C -1.734 174.604 176.300 0.063 0.000 1.190 62 D CA -2.105 51.984 54.000 0.148 0.000 0.867 62 D CB 1.317 42.218 40.800 0.169 0.000 1.050 62 D HN 0.021 nan 8.370 nan 0.000 0.491 63 P HA -0.016 nan 4.420 nan 0.000 0.242 63 P C 0.732 178.023 177.300 -0.015 0.000 1.197 63 P CA 0.300 63.420 63.100 0.032 0.000 0.765 63 P CB 0.267 32.007 31.700 0.067 0.000 0.936 64 R N -0.405 120.036 120.500 -0.098 0.000 2.323 64 R HA 0.157 4.492 4.340 -0.008 0.000 0.198 64 R C 2.135 178.406 176.300 -0.048 0.000 0.988 64 R CA 0.213 56.154 56.100 -0.264 0.000 1.041 64 R CB -0.518 29.538 30.300 -0.408 0.000 0.926 64 R HN 0.263 nan 8.270 nan 0.000 0.476 65 L N 0.809 122.027 121.223 -0.008 0.000 2.131 65 L HA -0.073 4.262 4.340 -0.008 0.000 0.210 65 L C 1.248 178.154 176.870 0.060 0.000 1.092 65 L CA 0.702 55.556 54.840 0.023 0.000 0.759 65 L CB -0.718 41.340 42.059 -0.002 0.000 0.903 65 L HN 0.151 nan 8.230 nan 0.000 0.435 66 S N -0.144 115.597 115.700 0.067 0.000 2.565 66 S HA 0.409 4.874 4.470 -0.008 0.000 0.274 66 S C 1.116 175.813 174.600 0.161 0.000 1.309 66 S CA -0.180 58.069 58.200 0.081 0.000 1.043 66 S CB 2.053 65.283 63.200 0.050 0.000 0.939 66 S HN 0.186 nan 8.310 nan 0.000 0.504 67 A N 2.740 125.614 122.820 0.089 0.000 2.019 67 A HA -0.031 4.284 4.320 -0.008 0.000 0.219 67 A C 2.307 179.874 177.584 -0.028 0.000 1.164 67 A CA 1.663 53.730 52.037 0.051 0.000 0.644 67 A CB -1.188 17.815 19.000 0.006 0.000 0.805 67 A HN 1.347 nan 8.150 nan 0.000 0.449 68 S N -2.506 113.199 115.700 0.008 0.000 2.528 68 S HA 0.019 4.484 4.470 -0.008 0.000 0.219 68 S C 0.630 175.269 174.600 0.064 0.000 0.985 68 S CA 0.703 58.885 58.200 -0.029 0.000 0.914 68 S CB -0.677 62.523 63.200 0.000 0.000 0.776 68 S HN 0.728 nan 8.310 nan 0.000 0.526 69 H N -0.203 118.878 119.070 0.017 0.000 2.969 69 H HA -0.105 4.444 4.556 -0.011 0.000 0.269 69 H C 0.372 175.719 175.328 0.031 0.000 1.230 69 H CA 0.745 56.811 56.048 0.030 0.000 1.123 69 H CB -1.781 28.002 29.762 0.036 0.000 1.289 69 H HN 0.403 nan 8.280 nan 0.000 0.364 70 L N -0.143 121.159 121.223 0.132 0.000 2.577 70 L HA 0.286 4.621 4.340 -0.008 0.000 0.225 70 L C 0.695 177.597 176.870 0.053 0.000 1.053 70 L CA 0.446 55.333 54.840 0.079 0.000 0.866 70 L CB 0.608 42.697 42.059 0.050 0.000 1.132 70 L HN 0.064 nan 8.230 nan 0.000 0.486 71 I N -0.272 120.320 120.570 0.035 0.000 2.404 71 I HA 0.250 4.415 4.170 -0.008 0.000 0.293 71 I C 0.236 176.340 176.117 -0.023 0.000 0.992 71 I CA -0.259 61.040 61.300 -0.003 0.000 1.149 71 I CB 1.819 39.798 38.000 -0.035 0.000 1.315 71 I HN -0.010 nan 8.210 nan 0.000 0.446 72 S N 3.248 118.919 115.700 -0.049 0.000 2.766 72 S HA 0.355 4.820 4.470 -0.008 0.000 0.307 72 S C 0.921 175.375 174.600 -0.244 0.000 1.121 72 S CA -0.752 57.376 58.200 -0.121 0.000 0.980 72 S CB 1.388 64.533 63.200 -0.091 0.000 1.159 72 S HN 0.727 nan 8.310 nan 0.000 0.546 73 C N 0.801 119.834 119.300 -0.444 0.000 2.429 73 C HA -0.009 4.446 4.460 -0.008 0.000 0.277 73 C C 2.729 177.362 174.990 -0.595 0.000 1.262 73 C CA 1.248 59.895 59.018 -0.619 0.000 1.733 73 C CB -2.016 24.950 27.740 -1.289 0.000 2.010 73 C HN 1.032 nan 8.230 nan 0.000 0.483 74 N N 0.887 119.174 118.700 -0.688 0.000 2.205 74 N HA -0.135 4.600 4.740 -0.008 0.000 0.186 74 N C 1.525 176.987 175.510 -0.080 0.000 1.015 74 N CA 1.837 54.727 53.050 -0.267 0.000 0.862 74 N CB -0.268 38.057 38.487 -0.270 0.000 0.986 74 N HN 0.486 nan 8.380 nan 0.000 0.429 75 T N -0.908 113.593 114.554 -0.088 0.000 2.620 75 T HA -0.226 4.119 4.350 -0.008 0.000 0.267 75 T C 1.718 176.369 174.700 -0.082 0.000 1.044 75 T CA 1.749 63.821 62.100 -0.047 0.000 1.161 75 T CB -0.607 68.227 68.868 -0.056 0.000 0.862 75 T HN 0.466 nan 8.240 nan 0.000 0.438 76 C N -0.108 119.086 119.300 -0.176 0.000 3.070 76 C HA 0.254 4.709 4.460 -0.008 0.000 0.280 76 C C 0.703 175.476 174.990 -0.361 0.000 1.264 76 C CA -0.775 58.077 59.018 -0.277 0.000 1.690 76 C CB -0.639 26.863 27.740 -0.395 0.000 2.049 76 C HN 0.532 nan 8.230 nan 0.000 0.636 77 H N 1.811 120.863 119.070 -0.029 0.000 2.348 77 H HA 0.248 4.799 4.556 -0.008 0.000 0.232 77 H C -0.636 174.742 175.328 0.082 0.000 1.419 77 H CA -0.073 55.994 56.048 0.031 0.000 1.416 77 H CB 0.023 29.823 29.762 0.062 0.000 1.510 77 H HN 0.271 nan 8.280 nan 0.000 0.507 78 N N 2.238 121.020 118.700 0.136 0.000 2.408 78 N HA -0.015 4.720 4.740 -0.008 0.000 0.257 78 N C 1.495 177.098 175.510 0.155 0.000 1.064 78 N CA -0.091 53.043 53.050 0.141 0.000 0.952 78 N CB 1.358 39.904 38.487 0.098 0.000 1.093 78 N HN 0.239 nan 8.380 nan 0.000 0.490 79 V N 2.301 122.336 119.914 0.202 0.000 2.867 79 V HA 0.040 4.155 4.120 -0.008 0.000 0.260 79 V C 1.609 177.784 176.094 0.136 0.000 1.099 79 V CA 1.842 64.242 62.300 0.167 0.000 1.122 79 V CB -0.853 31.107 31.823 0.228 0.000 0.708 79 V HN 0.591 nan 8.190 nan 0.000 0.490 80 G N -0.433 108.455 108.800 0.147 0.000 3.088 80 G HA2 0.342 4.297 3.960 -0.008 0.000 0.217 80 G HA3 0.342 4.297 3.960 -0.008 0.000 0.217 80 G C 0.772 175.727 174.900 0.091 0.000 1.159 80 G CA -0.120 45.050 45.100 0.117 0.000 0.760 80 G HN 0.519 nan 8.290 nan 0.000 0.550 81 L N 0.831 122.103 121.223 0.081 0.000 3.096 81 L HA 0.352 4.687 4.340 -0.008 0.000 0.272 81 L C 1.417 178.293 176.870 0.009 0.000 1.311 81 L CA -0.047 54.824 54.840 0.052 0.000 0.943 81 L CB 0.587 42.677 42.059 0.051 0.000 1.348 81 L HN 0.200 nan 8.230 nan 0.000 0.562 82 G N -0.162 108.650 108.800 0.019 0.000 2.168 82 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.257 82 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.257 82 G C 1.027 175.927 174.900 0.001 0.000 0.997 82 G CA 0.422 45.519 45.100 -0.005 0.000 0.708 82 G HN 0.836 nan 8.290 nan 0.000 0.520 83 G N -2.180 106.643 108.800 0.039 0.000 2.155 83 G HA2 0.158 4.113 3.960 -0.008 0.000 0.257 83 G HA3 0.158 4.113 3.960 -0.008 0.000 0.257 83 G C 1.351 176.323 174.900 0.121 0.000 0.983 83 G CA 1.210 46.361 45.100 0.084 0.000 0.676 83 G HN 2.125 nan 8.290 nan 0.000 0.528 84 G N -0.631 108.193 108.800 0.040 0.000 3.119 84 G HA2 0.619 4.574 3.960 -0.008 0.000 0.206 84 G HA3 0.619 4.574 3.960 -0.008 0.000 0.206 84 G C 0.242 175.117 174.900 -0.041 0.000 1.313 84 G CA 0.687 45.793 45.100 0.010 0.000 1.010 84 G HN 0.620 nan 8.290 nan 0.000 0.578 85 D N -1.457 118.894 120.400 -0.083 0.000 2.540 85 D HA 0.102 4.737 4.640 -0.008 0.000 0.229 85 D C 1.374 177.653 176.300 -0.035 0.000 1.250 85 D CA -0.309 53.654 54.000 -0.061 0.000 0.817 85 D CB -0.370 40.381 40.800 -0.082 0.000 1.060 85 D HN 0.441 nan 8.370 nan 0.000 0.508 86 L N -1.287 119.888 121.223 -0.079 0.000 4.739 86 L HA -0.271 4.064 4.340 -0.008 0.000 0.437 86 L C -0.165 176.772 176.870 0.112 0.000 1.117 86 L CA 1.033 55.879 54.840 0.010 0.000 0.970 86 L CB -1.651 40.490 42.059 0.137 0.000 1.965 86 L HN 0.214 nan 8.230 nan 0.000 0.872 87 Q N -0.508 119.305 119.800 0.021 0.000 2.205 87 Q HA 0.604 4.939 4.340 -0.008 0.000 0.249 87 Q C 1.196 177.161 176.000 -0.059 0.000 0.948 87 Q CA 0.464 56.307 55.803 0.067 0.000 0.895 87 Q CB 1.417 30.173 28.738 0.031 0.000 1.249 87 Q HN 0.159 nan 8.270 nan 0.000 0.458 88 A N 1.684 124.505 122.820 0.001 0.000 1.845 88 A HA -0.074 4.241 4.320 -0.008 0.000 0.215 88 A C 0.899 178.422 177.584 -0.101 0.000 1.195 88 A CA 2.137 54.102 52.037 -0.120 0.000 0.616 88 A CB -0.266 18.743 19.000 0.016 0.000 0.832 88 A HN 0.768 nan 8.150 nan 0.000 0.443 89 T N -3.261 111.275 114.554 -0.031 0.000 2.900 89 T HA 0.616 4.961 4.350 -0.008 0.000 0.303 89 T C -0.601 174.101 174.700 0.003 0.000 1.142 89 T CA 0.086 62.177 62.100 -0.016 0.000 1.007 89 T CB 1.805 70.665 68.868 -0.012 0.000 1.156 89 T HN 1.021 nan 8.240 nan 0.000 0.490 90 S N 0.308 116.016 115.700 0.013 0.000 2.685 90 S HA 0.780 5.245 4.470 -0.008 0.000 0.282 90 S C -1.032 173.575 174.600 0.012 0.000 1.159 90 S CA -0.963 57.237 58.200 0.000 0.000 0.833 90 S CB 1.618 64.800 63.200 -0.030 0.000 1.151 90 S HN 0.857 nan 8.310 nan 0.000 0.485 91 T N 1.095 115.641 114.554 -0.015 0.000 3.064 91 T HA 0.581 4.926 4.350 -0.008 0.000 0.367 91 T C 0.819 175.468 174.700 -0.084 0.000 1.202 91 T CA -0.361 61.723 62.100 -0.027 0.000 1.133 91 T CB 0.766 69.621 68.868 -0.022 0.000 1.074 91 T HN 0.931 nan 8.240 nan 0.000 0.519 92 G N 0.878 109.611 108.800 -0.112 0.000 2.743 92 G HA2 0.102 4.057 3.960 -0.008 0.000 0.206 92 G HA3 0.102 4.057 3.960 -0.008 0.000 0.206 92 G C 0.363 174.905 174.900 -0.597 0.000 1.115 92 G CA -0.047 44.874 45.100 -0.298 0.000 0.782 92 G HN 0.591 nan 8.290 nan 0.000 0.524 93 H N -0.440 118.427 119.070 -0.339 0.000 2.492 93 H HA 0.353 4.904 4.556 -0.008 0.000 0.345 93 H C 1.077 176.139 175.328 -0.443 0.000 1.136 93 H CA -0.080 55.633 56.048 -0.559 0.000 1.202 93 H CB 2.053 31.081 29.762 -1.223 0.000 1.524 93 H HN 0.081 nan 8.280 nan 0.000 0.506 94 G N 1.599 110.319 108.800 -0.132 0.000 2.559 94 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.216 94 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.216 94 G C 1.137 176.102 174.900 0.108 0.000 1.126 94 G CA 0.071 45.173 45.100 0.003 0.000 0.778 94 G HN 0.801 nan 8.290 nan 0.000 0.543 95 W N 0.410 121.785 121.300 0.125 0.000 2.937 95 W HA 0.361 5.017 4.660 -0.007 0.000 0.245 95 W C 0.651 177.196 176.519 0.043 0.000 1.306 95 W CA -0.943 56.427 57.345 0.042 0.000 1.470 95 W CB -0.181 29.275 29.460 -0.006 0.000 1.132 95 W HN 0.022 nan 8.180 nan 0.000 0.675 96 Q N 1.822 121.667 119.800 0.074 0.000 2.304 96 Q HA 0.074 4.409 4.340 -0.008 0.000 0.260 96 Q C 1.213 177.288 176.000 0.125 0.000 0.965 96 Q CA -0.106 55.782 55.803 0.141 0.000 0.898 96 Q CB 1.121 29.872 28.738 0.021 0.000 1.196 96 Q HN 0.058 nan 8.270 nan 0.000 0.402 97 K N 0.965 121.453 120.400 0.146 0.000 2.361 97 K HA 0.155 4.470 4.320 -0.008 0.000 0.196 97 K C 0.594 177.248 176.600 0.089 0.000 1.039 97 K CA 0.399 56.747 56.287 0.103 0.000 1.001 97 K CB 0.683 33.245 32.500 0.103 0.000 0.795 97 K HN 0.719 nan 8.250 nan 0.000 0.495 98 G N 1.397 110.259 108.800 0.103 0.000 2.608 98 G HA2 0.382 4.337 3.960 -0.008 0.000 0.291 98 G HA3 0.382 4.337 3.960 -0.008 0.000 0.291 98 G C -3.168 171.786 174.900 0.090 0.000 1.425 98 G CA -1.032 44.119 45.100 0.085 0.000 0.787 98 G HN -0.278 nan 8.290 nan 0.000 0.484 99 P HA 0.302 nan 4.420 nan 0.000 0.265 99 P C -0.495 176.846 177.300 0.069 0.000 1.187 99 P CA 0.079 63.213 63.100 0.057 0.000 0.766 99 P CB 0.514 32.236 31.700 0.035 0.000 0.820 100 R N 1.676 122.227 120.500 0.084 0.000 2.774 100 R HA 0.304 4.639 4.340 -0.008 0.000 0.272 100 R C -0.180 176.169 176.300 0.082 0.000 1.000 100 R CA -0.934 55.209 56.100 0.071 0.000 0.906 100 R CB 1.259 31.691 30.300 0.220 0.000 1.227 100 R HN 0.478 nan 8.270 nan 0.000 0.468 101 N N 1.039 119.741 118.700 0.003 0.000 2.440 101 N HA 0.010 4.745 4.740 -0.008 0.000 0.265 101 N C -0.598 175.139 175.510 0.379 0.000 1.239 101 N CA 0.142 53.256 53.050 0.106 0.000 0.909 101 N CB 0.777 39.276 38.487 0.021 0.000 1.066 101 N HN 0.549 nan 8.380 nan 0.000 0.474 102 A N 5.884 128.821 122.820 0.195 0.000 2.505 102 A HA 0.160 4.475 4.320 -0.008 0.000 0.271 102 A C -1.869 175.861 177.584 0.243 0.000 1.112 102 A CA -0.943 51.211 52.037 0.196 0.000 0.781 102 A CB -0.139 18.811 19.000 -0.084 0.000 1.059 102 A HN 0.566 nan 8.150 nan 0.000 0.508 103 P HA 0.097 nan 4.420 nan 0.000 0.272 103 P C 0.347 177.739 177.300 0.154 0.000 1.230 103 P CA -0.063 63.120 63.100 0.138 0.000 0.788 103 P CB 0.470 32.128 31.700 -0.070 0.000 0.949 104 T N 0.306 114.901 114.554 0.069 0.000 2.940 104 T HA -0.005 4.340 4.350 -0.008 0.000 0.309 104 T C 1.244 175.943 174.700 -0.002 0.000 1.056 104 T CA -0.231 61.906 62.100 0.062 0.000 1.137 104 T CB 0.071 68.947 68.868 0.013 0.000 0.976 104 T HN 0.192 nan 8.240 nan 0.000 0.547 105 V N 5.747 125.652 119.914 -0.015 0.000 2.809 105 V HA 0.215 4.330 4.120 -0.008 0.000 0.256 105 V C 1.113 177.132 176.094 -0.125 0.000 1.080 105 V CA 0.971 63.192 62.300 -0.132 0.000 1.102 105 V CB -0.471 31.307 31.823 -0.075 0.000 0.705 105 V HN 0.723 nan 8.190 nan 0.000 0.475 106 L N 1.844 123.022 121.223 -0.074 0.000 2.462 106 L HA 0.193 4.528 4.340 -0.008 0.000 0.272 106 L C 1.150 177.989 176.870 -0.051 0.000 1.166 106 L CA 0.872 55.667 54.840 -0.075 0.000 0.880 106 L CB -0.291 41.748 42.059 -0.033 0.000 1.142 106 L HN 0.504 nan 8.230 nan 0.000 0.473 107 N N -0.003 118.656 118.700 -0.068 0.000 2.778 107 N HA -0.275 4.460 4.740 -0.008 0.000 0.249 107 N C 1.326 176.800 175.510 -0.059 0.000 1.069 107 N CA 0.733 53.795 53.050 0.020 0.000 0.831 107 N CB -0.839 37.796 38.487 0.248 0.000 1.142 107 N HN 0.865 nan 8.380 nan 0.000 0.573 108 S N -0.462 115.148 115.700 -0.150 0.000 2.383 108 S HA -0.176 4.289 4.470 -0.008 0.000 0.229 108 S C 1.801 176.267 174.600 -0.224 0.000 1.030 108 S CA 1.299 59.401 58.200 -0.163 0.000 1.002 108 S CB -0.490 62.602 63.200 -0.179 0.000 0.829 108 S HN 0.317 nan 8.310 nan 0.000 0.467 109 V N 0.383 120.065 119.914 -0.386 0.000 2.636 109 V HA -0.148 3.967 4.120 -0.008 0.000 0.258 109 V C 1.529 177.361 176.094 -0.437 0.000 1.092 109 V CA 1.831 63.835 62.300 -0.493 0.000 1.110 109 V CB -0.875 30.530 31.823 -0.696 0.000 0.685 109 V HN 0.609 nan 8.190 nan 0.000 0.481 110 F N -0.402 119.506 119.950 -0.070 0.000 2.721 110 F HA 0.335 4.858 4.527 -0.008 0.000 0.301 110 F C 1.101 176.866 175.800 -0.059 0.000 1.096 110 F CA -0.747 57.222 58.000 -0.053 0.000 1.308 110 F CB -0.427 38.553 39.000 -0.033 0.000 1.086 110 F HN 0.187 nan 8.300 nan 0.000 0.587 111 N N 0.097 118.828 118.700 0.052 0.000 2.483 111 N HA 0.168 4.903 4.740 -0.008 0.000 0.269 111 N C 1.245 176.709 175.510 -0.076 0.000 1.209 111 N CA 0.743 53.781 53.050 -0.021 0.000 0.969 111 N CB 1.019 39.459 38.487 -0.079 0.000 1.173 111 N HN 0.098 nan 8.380 nan 0.000 0.475 112 T N -3.919 110.572 114.554 -0.105 0.000 2.958 112 T HA 0.322 4.667 4.350 -0.008 0.000 0.256 112 T C 0.534 175.120 174.700 -0.189 0.000 0.983 112 T CA -0.385 61.638 62.100 -0.128 0.000 0.924 112 T CB 0.214 69.031 68.868 -0.086 0.000 1.136 112 T HN 0.477 nan 8.240 nan 0.000 0.506 113 A N 1.879 124.544 122.820 -0.259 0.000 2.391 113 A HA 0.494 4.809 4.320 -0.008 0.000 0.316 113 A C 1.171 178.579 177.584 -0.294 0.000 1.381 113 A CA -0.549 51.266 52.037 -0.369 0.000 0.998 113 A CB 0.393 18.972 19.000 -0.702 0.000 1.147 113 A HN 0.371 nan 8.150 nan 0.000 0.545 114 Q N 1.452 121.008 119.800 -0.407 0.000 2.354 114 Q HA 0.102 4.437 4.340 -0.008 0.000 0.203 114 Q C -0.804 174.810 176.000 -0.643 0.000 0.933 114 Q CA 0.819 56.217 55.803 -0.674 0.000 0.901 114 Q CB 0.171 28.226 28.738 -1.138 0.000 1.007 114 Q HN 0.757 nan 8.270 nan 0.000 0.495 115 F N -2.318 117.584 119.950 -0.079 0.000 2.507 115 F HA 0.227 4.748 4.527 -0.009 0.000 0.327 115 F C 0.488 176.444 175.800 0.260 0.000 1.068 115 F CA -1.147 56.840 58.000 -0.022 0.000 0.965 115 F CB 0.272 39.093 39.000 -0.298 0.000 1.192 115 F HN -0.025 nan 8.300 nan 0.000 0.476 116 W N 0.417 121.989 121.300 0.453 0.000 2.407 116 W HA -0.053 4.601 4.660 -0.009 0.000 0.305 116 W C 0.097 176.799 176.519 0.305 0.000 1.196 116 W CA 1.206 58.788 57.345 0.396 0.000 1.311 116 W CB 0.328 30.036 29.460 0.413 0.000 1.135 116 W HN 0.488 nan 8.180 nan 0.000 0.514 117 D N -1.894 118.732 120.400 0.377 0.000 2.663 117 D HA 0.514 5.149 4.640 -0.008 0.000 0.233 117 D C -0.335 175.726 176.300 -0.399 0.000 1.240 117 D CA -0.223 53.682 54.000 -0.158 0.000 0.774 117 D CB 1.343 41.883 40.800 -0.434 0.000 1.443 117 D HN 0.097 nan 8.370 nan 0.000 0.441 118 G N 0.136 108.373 108.800 -0.938 0.000 2.320 118 G HA2 0.325 4.280 3.960 -0.008 0.000 0.296 118 G HA3 0.325 4.280 3.960 -0.008 0.000 0.296 118 G C -1.285 172.844 174.900 -1.285 0.000 1.306 118 G CA -1.138 43.333 45.100 -1.047 0.000 0.836 118 G HN 0.495 nan 8.290 nan 0.000 0.517 119 R N 0.138 120.192 120.500 -0.744 0.000 2.537 119 R HA 0.409 4.744 4.340 -0.008 0.000 0.280 119 R C 1.558 177.616 176.300 -0.403 0.000 1.058 119 R CA 0.395 56.230 56.100 -0.442 0.000 1.057 119 R CB 1.195 31.383 30.300 -0.188 0.000 0.973 119 R HN 0.679 nan 8.270 nan 0.000 0.438 120 A N 4.064 126.692 122.820 -0.321 0.000 1.933 120 A HA -0.211 4.104 4.320 -0.008 0.000 0.218 120 A C 1.787 179.224 177.584 -0.244 0.000 1.175 120 A CA 1.431 53.288 52.037 -0.301 0.000 0.628 120 A CB -0.145 18.733 19.000 -0.204 0.000 0.814 120 A HN 0.721 nan 8.150 nan 0.000 0.444 121 K N -0.141 120.150 120.400 -0.181 0.000 2.026 121 K HA -0.149 4.166 4.320 -0.008 0.000 0.208 121 K C 1.658 178.159 176.600 -0.165 0.000 1.048 121 K CA 1.576 57.777 56.287 -0.144 0.000 0.929 121 K CB -0.298 32.142 32.500 -0.101 0.000 0.713 121 K HN 0.384 nan 8.250 nan 0.000 0.439 122 D N 0.971 121.256 120.400 -0.192 0.000 2.126 122 D HA -0.201 4.434 4.640 -0.008 0.000 0.190 122 D C 1.831 177.961 176.300 -0.282 0.000 1.001 122 D CA 1.221 55.092 54.000 -0.214 0.000 0.841 122 D CB -0.311 40.355 40.800 -0.224 0.000 0.949 122 D HN 0.114 nan 8.370 nan 0.000 0.446 123 L N 0.320 121.327 121.223 -0.360 0.000 2.141 123 L HA -0.110 4.225 4.340 -0.008 0.000 0.209 123 L C 2.470 179.196 176.870 -0.239 0.000 1.094 123 L CA 0.896 55.476 54.840 -0.433 0.000 0.763 123 L CB -0.456 41.305 42.059 -0.497 0.000 0.908 123 L HN 0.000 nan 8.230 nan 0.000 0.437 124 A N -0.008 122.697 122.820 -0.191 0.000 1.978 124 A HA -0.216 4.099 4.320 -0.008 0.000 0.220 124 A C 2.072 179.611 177.584 -0.075 0.000 1.170 124 A CA 1.705 53.679 52.037 -0.105 0.000 0.636 124 A CB -0.307 18.633 19.000 -0.100 0.000 0.810 124 A HN 0.496 nan 8.150 nan 0.000 0.448 125 E N -0.763 119.374 120.200 -0.105 0.000 2.472 125 E HA 0.037 4.382 4.350 -0.008 0.000 0.196 125 E C 0.307 176.855 176.600 -0.087 0.000 1.033 125 E CA -0.312 56.041 56.400 -0.079 0.000 0.886 125 E CB 0.156 29.808 29.700 -0.079 0.000 0.944 125 E HN 0.668 nan 8.360 nan 0.000 0.492 126 Q N 1.042 120.745 119.800 -0.161 0.000 2.311 126 Q HA 0.221 4.556 4.340 -0.008 0.000 0.272 126 Q C -0.504 175.490 176.000 -0.010 0.000 1.012 126 Q CA -0.490 55.179 55.803 -0.223 0.000 0.891 126 Q CB 1.005 29.306 28.738 -0.728 0.000 1.201 126 Q HN 0.113 nan 8.270 nan 0.000 0.391 127 A N 4.428 127.272 122.820 0.040 0.000 2.488 127 A HA 0.137 4.452 4.320 -0.008 0.000 0.249 127 A C 0.020 177.726 177.584 0.204 0.000 1.083 127 A CA -0.215 51.891 52.037 0.115 0.000 0.768 127 A CB 0.232 19.305 19.000 0.121 0.000 1.017 127 A HN 0.689 nan 8.150 nan 0.000 0.496 128 K N 1.693 122.181 120.400 0.147 0.000 2.526 128 K HA 0.737 5.052 4.320 -0.008 0.000 0.256 128 K C 0.263 176.947 176.600 0.141 0.000 1.035 128 K CA -0.143 56.197 56.287 0.089 0.000 1.011 128 K CB 0.369 32.815 32.500 -0.091 0.000 1.343 128 K HN 1.869 nan 8.250 nan 0.000 0.510 129 G N 1.118 109.984 108.800 0.111 0.000 2.662 129 G HA2 -0.059 3.896 3.960 -0.008 0.000 0.558 129 G HA3 -0.059 3.896 3.960 -0.008 0.000 0.558 129 G C -2.303 172.793 174.900 0.327 0.000 1.081 129 G CA -0.647 44.555 45.100 0.169 0.000 1.261 129 G HN 0.336 nan 8.290 nan 0.000 0.559 130 P HA -0.123 nan 4.420 nan 0.000 0.215 130 P C 2.251 179.751 177.300 0.334 0.000 1.157 130 P CA 1.554 64.834 63.100 0.299 0.000 0.874 130 P CB 0.290 32.047 31.700 0.094 0.000 0.790 131 V N -0.697 119.320 119.914 0.171 0.000 2.261 131 V HA -0.297 3.818 4.120 -0.008 0.000 0.246 131 V C 2.445 178.559 176.094 0.033 0.000 1.047 131 V CA 2.025 64.367 62.300 0.069 0.000 1.015 131 V CB -1.467 30.335 31.823 -0.035 0.000 0.642 131 V HN 0.090 nan 8.190 nan 0.000 0.446 132 Q N 0.440 120.264 119.800 0.039 0.000 2.096 132 Q HA -0.128 4.207 4.340 -0.008 0.000 0.204 132 Q C 2.276 178.461 176.000 0.308 0.000 0.982 132 Q CA 2.074 57.971 55.803 0.157 0.000 0.850 132 Q CB -0.672 28.218 28.738 0.254 0.000 0.901 132 Q HN 0.661 nan 8.270 nan 0.000 0.422 133 A N -0.389 122.617 122.820 0.310 0.000 2.014 133 A HA -0.114 4.201 4.320 -0.008 0.000 0.218 133 A C 2.152 179.794 177.584 0.096 0.000 1.163 133 A CA 1.422 53.629 52.037 0.283 0.000 0.652 133 A CB -0.563 18.707 19.000 0.449 0.000 0.808 133 A HN 0.304 nan 8.150 nan 0.000 0.449 134 S N -0.476 115.242 115.700 0.030 0.000 2.345 134 S HA -0.102 4.363 4.470 -0.008 0.000 0.219 134 S C 1.879 176.439 174.600 -0.066 0.000 1.031 134 S CA 1.531 59.594 58.200 -0.227 0.000 0.984 134 S CB -0.440 62.526 63.200 -0.390 0.000 0.874 134 S HN 0.290 nan 8.310 nan 0.000 0.451 135 V N 1.961 121.904 119.914 0.049 0.000 2.594 135 V HA -0.112 4.003 4.120 -0.008 0.000 0.253 135 V C 2.324 178.514 176.094 0.159 0.000 1.069 135 V CA 1.933 64.310 62.300 0.129 0.000 1.082 135 V CB -0.847 31.104 31.823 0.215 0.000 0.680 135 V HN 0.514 nan 8.190 nan 0.000 0.469 136 E N -0.682 119.631 120.200 0.188 0.000 2.208 136 E HA -0.144 4.201 4.350 -0.008 0.000 0.193 136 E C 2.159 178.777 176.600 0.029 0.000 0.988 136 E CA 0.984 57.436 56.400 0.087 0.000 0.828 136 E CB -0.098 29.667 29.700 0.109 0.000 0.763 136 E HN 0.523 nan 8.360 nan 0.000 0.478 137 M N 0.527 120.135 119.600 0.013 0.000 2.160 137 M HA -0.066 4.409 4.480 -0.008 0.000 0.264 137 M C 1.040 177.325 176.300 -0.025 0.000 1.073 137 M CA 1.057 56.345 55.300 -0.020 0.000 1.142 137 M CB 0.278 32.839 32.600 -0.064 0.000 1.358 137 M HN -0.027 nan 8.290 nan 0.000 0.422 138 N N 0.906 119.590 118.700 -0.027 0.000 2.383 138 N HA 0.062 4.797 4.740 -0.008 0.000 0.192 138 N C -0.319 175.194 175.510 0.005 0.000 1.141 138 N CA 0.283 53.322 53.050 -0.019 0.000 0.851 138 N CB 0.061 38.529 38.487 -0.031 0.000 0.976 138 N HN 0.349 nan 8.380 nan 0.000 0.465 139 N N -1.119 117.587 118.700 0.011 0.000 3.395 139 N HA 0.088 4.823 4.740 -0.008 0.000 0.293 139 N C -1.551 173.955 175.510 -0.007 0.000 1.489 139 N CA -0.176 52.883 53.050 0.015 0.000 0.871 139 N CB 0.577 39.092 38.487 0.047 0.000 1.649 139 N HN 0.009 nan 8.380 nan 0.000 0.501 140 T N -1.838 112.699 114.554 -0.028 0.000 2.924 140 T HA 0.611 4.956 4.350 -0.008 0.000 0.291 140 T C -2.203 172.407 174.700 -0.150 0.000 1.045 140 T CA -1.587 60.457 62.100 -0.094 0.000 1.015 140 T CB 2.279 71.092 68.868 -0.092 0.000 1.103 140 T HN 0.213 nan 8.240 nan 0.000 0.496 141 P HA -0.024 nan 4.420 nan 0.000 0.219 141 P C 0.796 177.968 177.300 -0.212 0.000 1.146 141 P CA 0.827 63.603 63.100 -0.539 0.000 0.808 141 P CB 0.056 31.079 31.700 -1.128 0.000 0.779 142 D N -1.249 119.054 120.400 -0.161 0.000 2.117 142 D HA -0.145 4.490 4.640 -0.008 0.000 0.197 142 D C 2.119 178.390 176.300 -0.048 0.000 0.987 142 D CA 1.075 55.021 54.000 -0.091 0.000 0.829 142 D CB -0.407 40.348 40.800 -0.075 0.000 0.961 142 D HN 0.095 nan 8.370 nan 0.000 0.460 143 Q N 0.072 119.851 119.800 -0.035 0.000 2.123 143 Q HA -0.035 4.300 4.340 -0.008 0.000 0.199 143 Q C 2.436 178.452 176.000 0.026 0.000 0.966 143 Q CA 0.454 56.258 55.803 0.001 0.000 0.845 143 Q CB -0.262 28.481 28.738 0.010 0.000 0.907 143 Q HN 0.224 nan 8.270 nan 0.000 0.439 144 V N 0.305 120.241 119.914 0.037 0.000 2.295 144 V HA -0.204 3.911 4.120 -0.008 0.000 0.246 144 V C 2.514 178.623 176.094 0.026 0.000 1.049 144 V CA 1.384 63.722 62.300 0.063 0.000 1.024 144 V CB -0.785 31.125 31.823 0.146 0.000 0.648 144 V HN 0.074 nan 8.190 nan 0.000 0.447 145 V N 0.283 120.206 119.914 0.015 0.000 2.332 145 V HA -0.335 3.780 4.120 -0.008 0.000 0.248 145 V C 2.480 178.548 176.094 -0.042 0.000 1.055 145 V CA 2.504 64.779 62.300 -0.041 0.000 1.038 145 V CB -0.741 31.053 31.823 -0.048 0.000 0.651 145 V HN 0.610 nan 8.190 nan 0.000 0.450 146 K N -0.386 120.004 120.400 -0.016 0.000 2.097 146 K HA -0.188 4.127 4.320 -0.008 0.000 0.206 146 K C 2.113 178.726 176.600 0.021 0.000 1.049 146 K CA 1.942 58.228 56.287 -0.001 0.000 0.933 146 K CB -0.233 32.269 32.500 0.004 0.000 0.717 146 K HN 0.519 nan 8.250 nan 0.000 0.442 147 T N 1.867 116.441 114.554 0.032 0.000 2.701 147 T HA -0.076 4.269 4.350 -0.008 0.000 0.263 147 T C 1.821 176.559 174.700 0.064 0.000 1.040 147 T CA 1.360 63.494 62.100 0.056 0.000 1.147 147 T CB -0.143 68.762 68.868 0.062 0.000 0.865 147 T HN 0.155 nan 8.240 nan 0.000 0.426 148 L N 1.244 122.474 121.223 0.012 0.000 2.083 148 L HA -0.090 4.245 4.340 -0.008 0.000 0.209 148 L C 2.432 179.343 176.870 0.068 0.000 1.083 148 L CA 0.925 55.775 54.840 0.016 0.000 0.752 148 L CB -0.628 41.344 42.059 -0.145 0.000 0.899 148 L HN 0.192 nan 8.230 nan 0.000 0.433 149 N N -0.228 118.476 118.700 0.006 0.000 2.520 149 N HA -0.110 4.625 4.740 -0.008 0.000 0.185 149 N C 1.833 177.377 175.510 0.056 0.000 1.068 149 N CA 1.360 54.422 53.050 0.019 0.000 0.911 149 N CB -0.034 38.445 38.487 -0.014 0.000 0.961 149 N HN 0.382 nan 8.380 nan 0.000 0.446 150 S N -0.705 115.038 115.700 0.073 0.000 2.575 150 S HA 0.225 4.691 4.470 -0.008 0.000 0.215 150 S C 0.589 175.243 174.600 0.090 0.000 0.966 150 S CA -0.299 57.944 58.200 0.072 0.000 0.911 150 S CB 0.003 63.243 63.200 0.066 0.000 0.780 150 S HN 0.092 nan 8.310 nan 0.000 0.514 151 I N 2.079 122.729 120.570 0.134 0.000 2.405 151 I HA 0.348 4.513 4.170 -0.008 0.000 0.280 151 I C -2.057 174.135 176.117 0.126 0.000 1.027 151 I CA -2.567 58.811 61.300 0.131 0.000 1.161 151 I CB 2.028 40.138 38.000 0.185 0.000 1.300 151 I HN -0.110 nan 8.210 nan 0.000 0.463 152 P HA -0.227 nan 4.420 nan 0.000 0.220 152 P C 0.885 178.230 177.300 0.074 0.000 1.155 152 P CA 1.512 64.653 63.100 0.069 0.000 0.880 152 P CB 0.256 31.979 31.700 0.038 0.000 0.790 153 D N -2.814 117.600 120.400 0.023 0.000 2.178 153 D HA -0.150 4.485 4.640 -0.008 0.000 0.201 153 D C 1.814 178.135 176.300 0.034 0.000 0.980 153 D CA 1.118 55.101 54.000 -0.028 0.000 0.842 153 D CB -0.609 40.103 40.800 -0.146 0.000 0.948 153 D HN 0.223 nan 8.370 nan 0.000 0.472 154 Y N 0.364 120.740 120.300 0.127 0.000 2.206 154 Y HA -0.078 4.467 4.550 -0.008 0.000 0.292 154 Y C 2.463 178.568 175.900 0.343 0.000 1.123 154 Y CA 0.170 58.405 58.100 0.225 0.000 1.142 154 Y CB -0.704 37.919 38.460 0.271 0.000 1.006 154 Y HN -0.193 nan 8.280 nan 0.000 0.518 155 V N 0.163 120.317 119.914 0.400 0.000 2.250 155 V HA -0.409 3.706 4.120 -0.008 0.000 0.250 155 V C 2.571 178.830 176.094 0.276 0.000 1.060 155 V CA 2.062 64.537 62.300 0.290 0.000 1.030 155 V CB -1.594 30.322 31.823 0.156 0.000 0.643 155 V HN 0.445 nan 8.190 nan 0.000 0.445 156 A N -0.561 122.374 122.820 0.192 0.000 1.940 156 A HA -0.193 4.122 4.320 -0.008 0.000 0.219 156 A C 2.249 179.918 177.584 0.141 0.000 1.176 156 A CA 2.096 54.214 52.037 0.135 0.000 0.631 156 A CB -0.546 18.500 19.000 0.075 0.000 0.814 156 A HN 0.523 nan 8.150 nan 0.000 0.446 157 L N -2.394 118.926 121.223 0.162 0.000 2.027 157 L HA -0.120 4.215 4.340 -0.008 0.000 0.206 157 L C 2.460 179.380 176.870 0.082 0.000 1.074 157 L CA 1.175 56.067 54.840 0.086 0.000 0.745 157 L CB -0.507 41.584 42.059 0.052 0.000 0.898 157 L HN 0.378 nan 8.230 nan 0.000 0.433 158 F N 0.634 120.708 119.950 0.208 0.000 2.161 158 F HA -0.262 4.259 4.527 -0.009 0.000 0.300 158 F C 2.492 178.459 175.800 0.279 0.000 1.089 158 F CA 1.569 59.757 58.000 0.312 0.000 1.282 158 F CB -0.333 38.812 39.000 0.242 0.000 1.010 158 F HN -0.047 nan 8.300 nan 0.000 0.485 159 K N -0.056 120.553 120.400 0.348 0.000 2.097 159 K HA -0.150 4.165 4.320 -0.008 0.000 0.205 159 K C 1.971 178.654 176.600 0.137 0.000 1.050 159 K CA 1.215 57.636 56.287 0.224 0.000 0.938 159 K CB -0.165 32.430 32.500 0.158 0.000 0.718 159 K HN 0.218 nan 8.250 nan 0.000 0.442 160 K N 0.485 120.934 120.400 0.082 0.000 2.057 160 K HA -0.048 4.267 4.320 -0.008 0.000 0.206 160 K C 2.159 178.716 176.600 -0.072 0.000 1.050 160 K CA 1.146 57.436 56.287 0.005 0.000 0.935 160 K CB -0.040 32.450 32.500 -0.016 0.000 0.715 160 K HN 0.099 nan 8.250 nan 0.000 0.439 161 A N 0.407 123.133 122.820 -0.156 0.000 1.968 161 A HA -0.025 4.290 4.320 -0.008 0.000 0.217 161 A C 0.555 177.739 177.584 -0.667 0.000 1.169 161 A CA 0.958 52.711 52.037 -0.474 0.000 0.638 161 A CB -0.016 18.559 19.000 -0.709 0.000 0.812 161 A HN 0.216 nan 8.150 nan 0.000 0.446 162 F N -0.782 119.204 119.950 0.059 0.000 2.584 162 F HA 0.317 4.838 4.527 -0.009 0.000 0.328 162 F C -1.919 173.925 175.800 0.073 0.000 1.407 162 F CA -1.904 56.143 58.000 0.079 0.000 1.145 162 F CB 1.312 40.391 39.000 0.132 0.000 1.440 162 F HN 0.044 nan 8.300 nan 0.000 0.580 163 P HA -0.008 nan 4.420 nan 0.000 0.233 163 P C 1.510 178.874 177.300 0.107 0.000 1.167 163 P CA 0.836 64.001 63.100 0.108 0.000 0.770 163 P CB 0.338 32.070 31.700 0.053 0.000 0.837 164 G N -0.666 108.211 108.800 0.129 0.000 2.985 164 G HA2 -0.018 3.937 3.960 -0.008 0.000 0.209 164 G HA3 -0.018 3.937 3.960 -0.008 0.000 0.209 164 G C 0.362 175.317 174.900 0.092 0.000 1.165 164 G CA 0.029 45.187 45.100 0.098 0.000 0.776 164 G HN 0.268 nan 8.290 nan 0.000 0.541 165 E N -0.543 119.724 120.200 0.111 0.000 2.222 165 E HA 0.302 4.647 4.350 -0.008 0.000 0.267 165 E C 0.616 177.260 176.600 0.073 0.000 0.884 165 E CA -0.630 55.820 56.400 0.083 0.000 0.764 165 E CB 2.176 31.924 29.700 0.080 0.000 1.169 165 E HN 0.033 nan 8.360 nan 0.000 0.413 166 K N 2.042 122.471 120.400 0.048 0.000 2.001 166 K HA -0.134 4.181 4.320 -0.008 0.000 0.208 166 K C 0.228 176.852 176.600 0.040 0.000 1.048 166 K CA 1.337 57.649 56.287 0.042 0.000 0.932 166 K CB 0.207 32.723 32.500 0.028 0.000 0.715 166 K HN 0.326 nan 8.250 nan 0.000 0.437 167 D N 0.620 121.034 120.400 0.022 0.000 2.485 167 D HA 0.136 4.771 4.640 -0.008 0.000 0.229 167 D C -1.939 174.354 176.300 -0.012 0.000 1.101 167 D CA -2.459 51.543 54.000 0.003 0.000 0.906 167 D CB 1.652 42.442 40.800 -0.017 0.000 1.019 167 D HN 0.100 nan 8.370 nan 0.000 0.516 168 P HA 0.013 nan 4.420 nan 0.000 0.245 168 P C 0.159 177.365 177.300 -0.156 0.000 1.206 168 P CA -0.044 63.073 63.100 0.028 0.000 0.781 168 P CB 0.410 32.260 31.700 0.250 0.000 0.994 169 V N 2.221 121.967 119.914 -0.279 0.000 2.229 169 V HA 0.134 4.249 4.120 -0.008 0.000 0.245 169 V C 0.822 176.659 176.094 -0.429 0.000 1.243 169 V CA 0.378 62.285 62.300 -0.654 0.000 1.176 169 V CB -1.172 30.348 31.823 -0.506 0.000 1.323 169 V HN 0.279 nan 8.190 nan 0.000 0.499 170 T N -0.760 113.557 114.554 -0.396 0.000 2.916 170 T HA 0.501 4.846 4.350 -0.008 0.000 0.292 170 T C 0.480 175.121 174.700 -0.097 0.000 1.055 170 T CA -0.596 61.401 62.100 -0.171 0.000 1.009 170 T CB 1.772 70.565 68.868 -0.126 0.000 1.118 170 T HN 0.066 nan 8.240 nan 0.000 0.497 171 F N 1.343 121.209 119.950 -0.139 0.000 2.126 171 F HA -0.056 4.465 4.527 -0.009 0.000 0.299 171 F C 1.967 177.735 175.800 -0.054 0.000 1.096 171 F CA 2.034 59.986 58.000 -0.080 0.000 1.255 171 F CB -0.355 38.613 39.000 -0.052 0.000 0.997 171 F HN 0.838 nan 8.300 nan 0.000 0.479 172 D N -0.615 119.777 120.400 -0.013 0.000 2.144 172 D HA -0.170 4.465 4.640 -0.008 0.000 0.200 172 D C 1.870 178.078 176.300 -0.153 0.000 0.978 172 D CA 1.320 55.271 54.000 -0.082 0.000 0.833 172 D CB -0.224 40.558 40.800 -0.029 0.000 0.961 172 D HN 0.131 nan 8.370 nan 0.000 0.470 173 N N -0.113 118.445 118.700 -0.237 0.000 2.216 173 N HA -0.099 4.636 4.740 -0.008 0.000 0.183 173 N C 1.747 177.237 175.510 -0.034 0.000 1.017 173 N CA 0.470 53.249 53.050 -0.452 0.000 0.861 173 N CB -0.418 37.523 38.487 -0.909 0.000 0.986 173 N HN 0.350 nan 8.380 nan 0.000 0.428 174 M N 0.661 120.335 119.600 0.123 0.000 2.106 174 M HA -0.189 4.286 4.480 -0.008 0.000 0.259 174 M C 1.784 178.093 176.300 0.014 0.000 1.068 174 M CA 1.697 57.103 55.300 0.176 0.000 1.100 174 M CB -0.010 32.621 32.600 0.052 0.000 1.351 174 M HN 0.160 nan 8.290 nan 0.000 0.404 175 A N 0.486 123.240 122.820 -0.109 0.000 1.898 175 A HA -0.155 4.160 4.320 -0.008 0.000 0.216 175 A C 2.051 179.644 177.584 0.015 0.000 1.181 175 A CA 1.713 53.694 52.037 -0.093 0.000 0.620 175 A CB -0.533 18.362 19.000 -0.175 0.000 0.819 175 A HN 0.573 nan 8.150 nan 0.000 0.442 176 K N -0.143 120.290 120.400 0.054 0.000 2.009 176 K HA -0.145 4.170 4.320 -0.008 0.000 0.210 176 K C 2.382 179.107 176.600 0.208 0.000 1.049 176 K CA 1.272 57.649 56.287 0.149 0.000 0.929 176 K CB -0.460 32.186 32.500 0.243 0.000 0.714 176 K HN 0.422 nan 8.250 nan 0.000 0.440 177 A N 1.883 124.887 122.820 0.307 0.000 1.873 177 A HA -0.223 4.092 4.320 -0.008 0.000 0.218 177 A C 2.205 179.868 177.584 0.133 0.000 1.193 177 A CA 1.732 53.882 52.037 0.188 0.000 0.629 177 A CB -0.852 18.227 19.000 0.133 0.000 0.826 177 A HN 0.234 nan 8.150 nan 0.000 0.447 178 I N -0.369 120.281 120.570 0.134 0.000 2.151 178 I HA -0.317 3.848 4.170 -0.008 0.000 0.243 178 I C 2.534 178.751 176.117 0.167 0.000 1.080 178 I CA 1.975 63.388 61.300 0.189 0.000 1.339 178 I CB -0.568 37.532 38.000 0.165 0.000 1.039 178 I HN 0.480 nan 8.210 nan 0.000 0.409 179 E N 0.098 120.351 120.200 0.088 0.000 2.110 179 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 179 E C 2.296 178.887 176.600 -0.016 0.000 0.988 179 E CA 1.071 57.482 56.400 0.018 0.000 0.804 179 E CB -0.120 29.581 29.700 0.002 0.000 0.745 179 E HN 0.293 nan 8.360 nan 0.000 0.458 180 V N 1.044 120.974 119.914 0.027 0.000 2.515 180 V HA -0.209 3.906 4.120 -0.008 0.000 0.250 180 V C 1.850 177.946 176.094 0.004 0.000 1.058 180 V CA 1.360 63.658 62.300 -0.002 0.000 1.064 180 V CB -0.395 31.436 31.823 0.012 0.000 0.675 180 V HN 0.234 nan 8.190 nan 0.000 0.461 181 F N 1.644 121.546 119.950 -0.080 0.000 2.075 181 F HA -0.173 4.350 4.527 -0.007 0.000 0.297 181 F C 2.320 178.018 175.800 -0.170 0.000 1.113 181 F CA 2.133 60.064 58.000 -0.116 0.000 1.218 181 F CB -0.498 38.439 39.000 -0.106 0.000 0.984 181 F HN 0.227 nan 8.300 nan 0.000 0.472 182 E N 0.323 120.213 120.200 -0.516 0.000 2.187 182 E HA -0.277 4.068 4.350 -0.008 0.000 0.199 182 E C 2.269 178.592 176.600 -0.463 0.000 1.004 182 E CA 1.149 57.213 56.400 -0.560 0.000 0.813 182 E CB -0.487 29.053 29.700 -0.267 0.000 0.736 182 E HN 0.534 nan 8.360 nan 0.000 0.468 183 A N 1.044 123.660 122.820 -0.340 0.000 2.019 183 A HA -0.172 4.143 4.320 -0.008 0.000 0.219 183 A C 2.382 179.787 177.584 -0.299 0.000 1.164 183 A CA 1.849 53.698 52.037 -0.314 0.000 0.644 183 A CB -0.817 18.055 19.000 -0.214 0.000 0.805 183 A HN 0.411 nan 8.150 nan 0.000 0.449 184 T N -1.954 112.414 114.554 -0.309 0.000 3.023 184 T HA 0.148 4.493 4.350 -0.008 0.000 0.266 184 T C 0.749 175.272 174.700 -0.294 0.000 1.093 184 T CA 0.363 62.312 62.100 -0.251 0.000 1.129 184 T CB -0.549 68.209 68.868 -0.184 0.000 0.899 184 T HN 0.251 nan 8.240 nan 0.000 0.491 185 L N 3.428 124.389 121.223 -0.438 0.000 2.384 185 L HA 0.483 4.818 4.340 -0.008 0.000 0.258 185 L C 0.017 176.754 176.870 -0.222 0.000 1.266 185 L CA -0.564 54.058 54.840 -0.363 0.000 1.162 185 L CB -0.785 40.969 42.059 -0.508 0.000 1.375 185 L HN 0.460 nan 8.230 nan 0.000 0.420 186 I N -1.310 119.183 120.570 -0.128 0.000 3.042 186 I HA 0.686 4.851 4.170 -0.008 0.000 0.310 186 I C 0.002 176.127 176.117 0.013 0.000 1.117 186 I CA -0.607 60.680 61.300 -0.021 0.000 1.003 186 I CB 2.698 40.732 38.000 0.058 0.000 1.228 186 I HN 0.133 nan 8.210 nan 0.000 0.443 187 T N 0.877 115.465 114.554 0.056 0.000 3.317 187 T HA 0.505 4.850 4.350 -0.008 0.000 0.361 187 T C -2.478 172.242 174.700 0.034 0.000 1.499 187 T CA -1.460 60.659 62.100 0.031 0.000 1.529 187 T CB 0.382 69.262 68.868 0.020 0.000 0.997 187 T HN 0.578 nan 8.240 nan 0.000 0.624 188 P HA 0.307 nan 4.420 nan 0.000 0.274 188 P C -0.382 176.920 177.300 0.003 0.000 1.260 188 P CA 0.184 63.291 63.100 0.012 0.000 0.793 188 P CB 0.420 32.126 31.700 0.010 0.000 1.048 189 D N -2.664 117.732 120.400 -0.006 0.000 2.981 189 D HA -0.128 4.507 4.640 -0.008 0.000 0.223 189 D C 0.161 176.462 176.300 0.002 0.000 1.151 189 D CA 1.130 55.128 54.000 -0.005 0.000 0.827 189 D CB -2.155 38.644 40.800 -0.002 0.000 1.101 189 D HN 0.558 nan 8.370 nan 0.000 0.426 190 S N -1.027 114.674 115.700 0.003 0.000 2.566 190 S HA 0.237 4.702 4.470 -0.008 0.000 0.280 190 S C -1.226 173.391 174.600 0.029 0.000 1.343 190 S CA -0.776 57.428 58.200 0.008 0.000 1.036 190 S CB 1.519 64.723 63.200 0.007 0.000 0.866 190 S HN -0.168 nan 8.310 nan 0.000 0.526 191 P HA -0.141 nan 4.420 nan 0.000 0.216 191 P C 1.271 178.653 177.300 0.136 0.000 1.154 191 P CA 0.968 64.103 63.100 0.059 0.000 0.865 191 P CB -0.139 31.576 31.700 0.025 0.000 0.789 192 F N 1.178 121.082 119.950 -0.077 0.000 2.091 192 F HA -0.230 4.291 4.527 -0.009 0.000 0.299 192 F C 1.628 177.455 175.800 0.046 0.000 1.103 192 F CA 1.764 59.735 58.000 -0.050 0.000 1.228 192 F CB -1.080 37.812 39.000 -0.180 0.000 0.984 192 F HN -0.106 nan 8.300 nan 0.000 0.477 193 D N -0.606 119.774 120.400 -0.032 0.000 2.178 193 D HA -0.142 4.493 4.640 -0.008 0.000 0.201 193 D C 2.237 178.483 176.300 -0.089 0.000 0.980 193 D CA 0.911 54.827 54.000 -0.140 0.000 0.842 193 D CB -0.270 40.484 40.800 -0.077 0.000 0.948 193 D HN 0.340 nan 8.370 nan 0.000 0.472 194 Q N -0.779 119.017 119.800 -0.006 0.000 2.245 194 Q HA -0.094 4.242 4.340 -0.008 0.000 0.201 194 Q C 1.943 177.964 176.000 0.035 0.000 0.955 194 Q CA 0.501 56.309 55.803 0.008 0.000 0.870 194 Q CB -0.469 28.287 28.738 0.029 0.000 0.945 194 Q HN 0.502 nan 8.270 nan 0.000 0.461 195 Y N 1.340 121.599 120.300 -0.069 0.000 2.163 195 Y HA -0.161 4.384 4.550 -0.008 0.000 0.288 195 Y C 1.961 177.782 175.900 -0.133 0.000 1.136 195 Y CA 1.279 59.345 58.100 -0.057 0.000 1.147 195 Y CB -0.275 38.201 38.460 0.027 0.000 0.987 195 Y HN -0.009 nan 8.280 nan 0.000 0.509 196 L N 0.252 121.364 121.223 -0.185 0.000 2.127 196 L HA -0.227 4.108 4.340 -0.008 0.000 0.211 196 L C 1.932 178.674 176.870 -0.214 0.000 1.089 196 L CA 1.633 56.303 54.840 -0.284 0.000 0.757 196 L CB -0.456 41.409 42.059 -0.324 0.000 0.899 196 L HN 0.149 nan 8.230 nan 0.000 0.434 197 K N -0.568 119.736 120.400 -0.160 0.000 2.487 197 K HA 0.142 4.457 4.320 -0.008 0.000 0.192 197 K C 1.228 177.756 176.600 -0.121 0.000 1.027 197 K CA 0.536 56.752 56.287 -0.118 0.000 1.054 197 K CB 0.479 32.930 32.500 -0.082 0.000 0.824 197 K HN 0.421 nan 8.250 nan 0.000 0.510 198 G N 1.106 109.803 108.800 -0.170 0.000 3.134 198 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.195 198 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.195 198 G C -0.333 174.484 174.900 -0.139 0.000 1.054 198 G CA -0.695 44.314 45.100 -0.152 0.000 0.828 198 G HN 0.124 nan 8.290 nan 0.000 0.462 199 K N 1.917 122.269 120.400 -0.081 0.000 2.262 199 K HA 0.402 4.717 4.320 -0.008 0.000 0.288 199 K C 1.327 177.956 176.600 0.049 0.000 1.090 199 K CA -0.301 55.977 56.287 -0.014 0.000 0.918 199 K CB 0.366 32.877 32.500 0.018 0.000 1.139 199 K HN 0.257 nan 8.250 nan 0.000 0.462 200 K N 1.738 122.161 120.400 0.039 0.000 2.148 200 K HA -0.113 4.202 4.320 -0.008 0.000 0.204 200 K C 1.497 178.250 176.600 0.254 0.000 1.050 200 K CA 0.840 57.233 56.287 0.177 0.000 0.942 200 K CB 0.156 32.726 32.500 0.117 0.000 0.724 200 K HN 0.327 nan 8.250 nan 0.000 0.446 201 K N 1.134 121.617 120.400 0.138 0.000 2.525 201 K HA 0.037 4.352 4.320 -0.008 0.000 0.192 201 K C 1.558 178.222 176.600 0.108 0.000 1.029 201 K CA 0.314 56.665 56.287 0.107 0.000 1.029 201 K CB 0.102 32.640 32.500 0.064 0.000 0.814 201 K HN 0.083 nan 8.250 nan 0.000 0.503 202 A N 0.887 123.797 122.820 0.151 0.000 1.978 202 A HA -0.062 4.253 4.320 -0.008 0.000 0.220 202 A C 1.145 178.789 177.584 0.101 0.000 1.170 202 A CA 0.798 52.911 52.037 0.127 0.000 0.636 202 A CB -0.087 19.014 19.000 0.168 0.000 0.810 202 A HN 0.243 nan 8.150 nan 0.000 0.448 203 L N 1.064 122.351 121.223 0.107 0.000 2.307 203 L HA 0.281 4.616 4.340 -0.008 0.000 0.282 203 L C -0.030 176.856 176.870 0.026 0.000 1.051 203 L CA -0.943 53.910 54.840 0.021 0.000 0.804 203 L CB 1.370 43.361 42.059 -0.113 0.000 1.197 203 L HN 0.486 nan 8.230 nan 0.000 0.431 204 D N 1.795 122.200 120.400 0.008 0.000 2.414 204 D HA 0.072 4.707 4.640 -0.008 0.000 0.259 204 D C 1.223 177.526 176.300 0.006 0.000 1.269 204 D CA -0.023 53.984 54.000 0.011 0.000 1.028 204 D CB 0.689 41.492 40.800 0.004 0.000 1.093 204 D HN 0.519 nan 8.370 nan 0.000 0.545 205 G N -0.937 107.868 108.800 0.009 0.000 2.418 205 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.217 205 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.217 205 G C 1.347 176.247 174.900 -0.001 0.000 1.158 205 G CA 0.759 45.863 45.100 0.007 0.000 0.771 205 G HN 0.544 nan 8.290 nan 0.000 0.545 206 K N -0.075 120.324 120.400 -0.002 0.000 2.167 206 K HA 0.015 4.330 4.320 -0.008 0.000 0.203 206 K C 2.574 179.172 176.600 -0.002 0.000 1.052 206 K CA 0.817 57.102 56.287 -0.002 0.000 0.956 206 K CB -0.097 32.401 32.500 -0.002 0.000 0.735 206 K HN 0.338 nan 8.250 nan 0.000 0.451 207 Q N -0.284 119.512 119.800 -0.005 0.000 2.084 207 Q HA -0.111 4.224 4.340 -0.008 0.000 0.202 207 Q C 1.899 177.888 176.000 -0.017 0.000 0.978 207 Q CA 2.153 57.962 55.803 0.008 0.000 0.844 207 Q CB 0.023 28.753 28.738 -0.012 0.000 0.898 207 Q HN 0.304 nan 8.270 nan 0.000 0.426 208 T N 0.720 115.240 114.554 -0.056 0.000 2.674 208 T HA -0.189 4.156 4.350 -0.008 0.000 0.265 208 T C 1.907 176.556 174.700 -0.086 0.000 1.039 208 T CA 1.287 63.329 62.100 -0.096 0.000 1.150 208 T CB -0.477 68.370 68.868 -0.035 0.000 0.864 208 T HN 0.413 nan 8.240 nan 0.000 0.427 209 A N 1.512 124.306 122.820 -0.043 0.000 1.948 209 A HA -0.018 4.297 4.320 -0.008 0.000 0.220 209 A C 2.628 180.178 177.584 -0.056 0.000 1.177 209 A CA 2.097 54.112 52.037 -0.036 0.000 0.636 209 A CB -1.496 17.497 19.000 -0.013 0.000 0.815 209 A HN 0.539 nan 8.150 nan 0.000 0.449 210 G N -0.336 108.433 108.800 -0.051 0.000 2.442 210 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.219 210 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.219 210 G C 1.476 176.222 174.900 -0.256 0.000 1.141 210 G CA 1.260 46.335 45.100 -0.042 0.000 0.763 210 G HN 0.559 nan 8.290 nan 0.000 0.554 211 L N 0.853 121.740 121.223 -0.559 0.000 2.027 211 L HA 0.118 4.453 4.340 -0.008 0.000 0.206 211 L C 2.653 179.321 176.870 -0.335 0.000 1.074 211 L CA 2.602 56.873 54.840 -0.947 0.000 0.745 211 L CB -0.734 40.844 42.059 -0.802 0.000 0.898 211 L HN 0.241 nan 8.230 nan 0.000 0.433 212 K N -0.331 119.966 120.400 -0.172 0.000 2.020 212 K HA -0.203 4.112 4.320 -0.008 0.000 0.212 212 K C 2.072 178.648 176.600 -0.040 0.000 1.050 212 K CA 2.293 58.545 56.287 -0.059 0.000 0.929 212 K CB -0.573 31.906 32.500 -0.035 0.000 0.714 212 K HN 0.419 nan 8.250 nan 0.000 0.443 213 L N -0.187 121.012 121.223 -0.041 0.000 2.012 213 L HA -0.182 4.153 4.340 -0.008 0.000 0.210 213 L C 2.394 179.269 176.870 0.009 0.000 1.073 213 L CA 1.588 56.422 54.840 -0.010 0.000 0.748 213 L CB -0.536 41.527 42.059 0.006 0.000 0.891 213 L HN 0.249 nan 8.230 nan 0.000 0.431 214 F N 0.462 120.318 119.950 -0.157 0.000 2.091 214 F HA -0.284 4.238 4.527 -0.008 0.000 0.299 214 F C 2.205 177.970 175.800 -0.057 0.000 1.103 214 F CA 1.639 59.570 58.000 -0.116 0.000 1.228 214 F CB -0.157 38.684 39.000 -0.265 0.000 0.984 214 F HN -0.103 nan 8.300 nan 0.000 0.477 215 L N -0.298 120.962 121.223 0.061 0.000 1.976 215 L HA -0.232 4.103 4.340 -0.008 0.000 0.209 215 L C 2.255 179.093 176.870 -0.053 0.000 1.071 215 L CA 1.691 56.542 54.840 0.019 0.000 0.746 215 L CB -0.992 41.115 42.059 0.080 0.000 0.890 215 L HN 0.051 nan 8.230 nan 0.000 0.432 216 D N 0.074 120.453 120.400 -0.035 0.000 2.144 216 D HA -0.142 4.493 4.640 -0.008 0.000 0.199 216 D C 2.097 178.363 176.300 -0.055 0.000 0.984 216 D CA 1.098 55.076 54.000 -0.036 0.000 0.834 216 D CB -0.097 40.691 40.800 -0.020 0.000 0.955 216 D HN 0.190 nan 8.370 nan 0.000 0.465 217 K N -0.428 119.930 120.400 -0.070 0.000 2.459 217 K HA 0.116 4.431 4.320 -0.008 0.000 0.193 217 K C 1.205 177.731 176.600 -0.123 0.000 1.030 217 K CA 0.679 56.922 56.287 -0.073 0.000 1.026 217 K CB 0.629 33.096 32.500 -0.055 0.000 0.809 217 K HN 0.213 nan 8.250 nan 0.000 0.504 218 G N 1.200 109.891 108.800 -0.181 0.000 2.132 218 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.234 218 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.234 218 G C 1.089 175.780 174.900 -0.348 0.000 0.989 218 G CA 0.226 45.191 45.100 -0.225 0.000 0.676 218 G HN 0.277 nan 8.290 nan 0.000 0.522 219 C N -0.744 118.243 119.300 -0.523 0.000 2.403 219 C HA -0.029 4.426 4.460 -0.008 0.000 0.277 219 C C 2.774 177.397 174.990 -0.611 0.000 1.248 219 C CA 1.280 59.873 59.018 -0.708 0.000 1.762 219 C CB -1.257 25.646 27.740 -1.395 0.000 2.014 219 C HN 0.700 nan 8.230 nan 0.000 0.486 220 V N 1.399 120.940 119.914 -0.622 0.000 2.720 220 V HA -0.122 3.993 4.120 -0.008 0.000 0.256 220 V C 2.518 178.530 176.094 -0.138 0.000 1.082 220 V CA 1.904 64.102 62.300 -0.170 0.000 1.101 220 V CB -0.806 30.984 31.823 -0.056 0.000 0.693 220 V HN 0.526 nan 8.190 nan 0.000 0.479 221 A N -0.789 121.899 122.820 -0.219 0.000 1.883 221 A HA -0.260 4.055 4.320 -0.008 0.000 0.217 221 A C 2.213 179.675 177.584 -0.203 0.000 1.186 221 A CA 2.443 54.366 52.037 -0.190 0.000 0.624 221 A CB -1.101 17.763 19.000 -0.227 0.000 0.822 221 A HN 0.691 nan 8.150 nan 0.000 0.444 222 C N -1.721 117.338 119.300 -0.403 0.000 2.634 222 C HA 0.217 4.672 4.460 -0.008 0.000 0.268 222 C C 0.890 175.626 174.990 -0.423 0.000 1.322 222 C CA -0.305 58.376 59.018 -0.562 0.000 1.737 222 C CB -1.027 26.000 27.740 -1.189 0.000 1.976 222 C HN 0.586 nan 8.230 nan 0.000 0.547 223 H N 0.494 119.577 119.070 0.022 0.000 2.429 223 H HA 0.418 4.969 4.556 -0.008 0.000 0.237 223 H C 0.541 176.089 175.328 0.367 0.000 1.378 223 H CA 0.249 56.426 56.048 0.216 0.000 1.170 223 H CB 0.250 30.223 29.762 0.352 0.000 1.671 223 H HN 0.474 nan 8.280 nan 0.000 0.541 224 G N -0.968 108.010 108.800 0.296 0.000 3.175 224 G HA2 0.578 4.533 3.960 -0.008 0.000 0.255 224 G HA3 0.578 4.533 3.960 -0.008 0.000 0.255 224 G C 0.223 175.255 174.900 0.220 0.000 1.352 224 G CA -0.324 44.929 45.100 0.255 0.000 1.037 224 G HN 0.572 nan 8.290 nan 0.000 0.556 225 G N -1.339 107.525 108.800 0.106 0.000 2.645 225 G HA2 -0.034 3.921 3.960 -0.008 0.000 0.239 225 G HA3 -0.034 3.921 3.960 -0.008 0.000 0.239 225 G C 0.949 175.974 174.900 0.209 0.000 1.331 225 G CA 0.448 45.620 45.100 0.119 0.000 0.890 225 G HN 1.607 nan 8.290 nan 0.000 0.572 226 L N -0.356 120.911 121.223 0.074 0.000 2.083 226 L HA 0.096 4.431 4.340 -0.008 0.000 0.209 226 L C 2.079 178.941 176.870 -0.014 0.000 1.083 226 L CA 2.874 57.697 54.840 -0.028 0.000 0.752 226 L CB -0.214 41.720 42.059 -0.208 0.000 0.899 226 L HN 0.545 nan 8.230 nan 0.000 0.433 227 N N -0.844 117.889 118.700 0.056 0.000 2.203 227 N HA 0.155 4.891 4.740 -0.008 0.000 0.207 227 N C -0.212 175.396 175.510 0.164 0.000 1.130 227 N CA -0.041 53.064 53.050 0.092 0.000 0.861 227 N CB 0.252 38.810 38.487 0.120 0.000 1.005 227 N HN 0.131 nan 8.380 nan 0.000 0.507 228 L N -0.449 120.936 121.223 0.269 0.000 3.677 228 L HA -0.201 4.134 4.340 -0.008 0.000 0.464 228 L C 0.741 177.821 176.870 0.349 0.000 1.278 228 L CA 1.026 56.092 54.840 0.377 0.000 0.806 228 L CB -1.977 40.251 42.059 0.280 0.000 1.610 228 L HN 0.359 nan 8.230 nan 0.000 0.867 229 G N -2.263 106.694 108.800 0.262 0.000 2.362 229 G HA2 0.506 4.461 3.960 -0.008 0.000 0.517 229 G HA3 0.506 4.461 3.960 -0.008 0.000 0.517 229 G C 0.686 175.657 174.900 0.117 0.000 1.256 229 G CA -0.024 45.197 45.100 0.201 0.000 1.027 229 G HN 1.637 nan 8.290 nan 0.000 0.491 230 G N -2.549 106.287 108.800 0.060 0.000 2.157 230 G HA2 0.098 4.053 3.960 -0.008 0.000 0.248 230 G HA3 0.098 4.053 3.960 -0.008 0.000 0.248 230 G C 1.229 176.075 174.900 -0.090 0.000 0.979 230 G CA 2.006 47.089 45.100 -0.028 0.000 0.650 230 G HN 2.537 nan 8.290 nan 0.000 0.529 231 T N -3.447 111.056 114.554 -0.084 0.000 2.966 231 T HA 0.556 4.901 4.350 -0.008 0.000 0.254 231 T C 1.146 175.723 174.700 -0.205 0.000 0.961 231 T CA 1.168 63.198 62.100 -0.117 0.000 0.915 231 T CB 1.210 70.054 68.868 -0.039 0.000 1.186 231 T HN 1.504 nan 8.240 nan 0.000 0.505 232 G N 0.075 108.763 108.800 -0.186 0.000 2.453 232 G HA2 0.610 4.566 3.960 -0.008 0.000 0.323 232 G HA3 0.610 4.566 3.960 -0.008 0.000 0.323 232 G C -1.695 172.858 174.900 -0.578 0.000 1.198 232 G CA -0.853 44.004 45.100 -0.405 0.000 0.959 232 G HN 0.217 nan 8.290 nan 0.000 0.482 233 Y N -0.147 119.913 120.300 -0.399 0.000 2.323 233 Y HA 0.660 5.205 4.550 -0.009 0.000 0.331 233 Y C -0.253 175.347 175.900 -0.499 0.000 1.092 233 Y CA -0.329 57.626 58.100 -0.241 0.000 1.150 233 Y CB 1.558 39.930 38.460 -0.147 0.000 1.200 233 Y HN 0.334 nan 8.280 nan 0.000 0.472 234 F N 2.538 122.682 119.950 0.323 0.000 2.601 234 F HA 0.398 4.920 4.527 -0.009 0.000 0.309 234 F C -2.252 173.714 175.800 0.277 0.000 1.089 234 F CA -2.614 55.558 58.000 0.288 0.000 0.940 234 F CB 2.048 41.258 39.000 0.350 0.000 1.273 234 F HN 0.258 nan 8.300 nan 0.000 0.450 235 P HA 0.138 nan 4.420 nan 0.000 0.237 235 P C -1.098 175.949 177.300 -0.421 0.000 1.723 235 P CA 0.393 63.444 63.100 -0.082 0.000 0.882 235 P CB -0.658 30.883 31.700 -0.264 0.000 1.810 236 F N -0.040 120.168 119.950 0.430 0.000 2.561 236 F HA 0.678 5.200 4.527 -0.008 0.000 0.313 236 F C 0.747 176.544 175.800 -0.004 0.000 1.126 236 F CA -0.683 57.471 58.000 0.257 0.000 0.918 236 F CB 2.365 41.589 39.000 0.373 0.000 1.199 236 F HN -0.096 nan 8.300 nan 0.000 0.444 237 G N 1.104 109.785 108.800 -0.197 0.000 2.612 237 G HA2 0.614 4.569 3.960 -0.008 0.000 0.298 237 G HA3 0.614 4.569 3.960 -0.008 0.000 0.298 237 G C -2.120 172.539 174.900 -0.402 0.000 1.336 237 G CA -0.873 43.635 45.100 -0.987 0.000 0.953 237 G HN 0.439 nan 8.290 nan 0.000 0.482 238 V N 1.453 121.146 119.914 -0.368 0.000 2.370 238 V HA 0.611 4.726 4.120 -0.008 0.000 0.279 238 V C 0.407 176.479 176.094 -0.038 0.000 1.029 238 V CA -0.402 61.721 62.300 -0.296 0.000 0.870 238 V CB 0.816 32.151 31.823 -0.814 0.000 0.984 238 V HN 0.884 nan 8.190 nan 0.000 0.451 239 V N 1.822 121.768 119.914 0.054 0.000 3.155 239 V HA 0.650 4.766 4.120 -0.008 0.000 0.313 239 V C -0.157 176.095 176.094 0.264 0.000 1.162 239 V CA -1.143 61.259 62.300 0.169 0.000 1.048 239 V CB 1.980 33.854 31.823 0.086 0.000 1.092 239 V HN 0.727 nan 8.190 nan 0.000 0.447 240 E N 1.660 121.964 120.200 0.174 0.000 2.415 240 E HA 0.131 4.476 4.350 -0.008 0.000 0.263 240 E C -0.364 176.152 176.600 -0.140 0.000 0.995 240 E CA 0.035 56.334 56.400 -0.169 0.000 0.915 240 E CB 1.087 30.676 29.700 -0.185 0.000 0.951 240 E HN 0.626 nan 8.360 nan 0.000 0.449 254 R N -0.588 119.907 120.500 -0.008 0.000 2.178 254 R HA -0.073 4.262 4.340 -0.008 0.000 0.257 254 R C 0.076 176.141 176.300 -0.392 0.000 1.163 254 R CA 1.436 57.422 56.100 -0.190 0.000 0.981 254 R CB -0.197 29.994 30.300 -0.182 0.000 0.878 254 R HN 0.292 nan 8.270 nan 0.000 0.454 255 F N -1.482 118.480 119.950 0.021 0.000 2.538 255 F HA 0.655 5.177 4.527 -0.008 0.000 0.325 255 F C 0.015 175.782 175.800 -0.055 0.000 1.066 255 F CA -0.669 57.322 58.000 -0.015 0.000 0.946 255 F CB 2.152 41.151 39.000 -0.002 0.000 1.199 255 F HN -0.050 nan 8.300 nan 0.000 0.473 256 A N 0.810 123.675 122.820 0.075 0.000 2.572 256 A HA 0.712 5.027 4.320 -0.008 0.000 0.295 256 A C -1.436 176.095 177.584 -0.087 0.000 1.072 256 A CA -0.819 51.201 52.037 -0.029 0.000 0.691 256 A CB 0.986 19.960 19.000 -0.043 0.000 1.291 256 A HN 0.466 nan 8.150 nan 0.000 0.404 257 V N 1.055 120.881 119.914 -0.146 0.000 2.673 257 V HA 0.417 4.532 4.120 -0.008 0.000 0.303 257 V C 0.782 176.839 176.094 -0.063 0.000 1.046 257 V CA 0.550 62.763 62.300 -0.145 0.000 1.126 257 V CB 1.096 32.753 31.823 -0.277 0.000 0.934 257 V HN 0.912 nan 8.190 nan 0.000 0.487 258 T N 4.071 118.630 114.554 0.008 0.000 2.848 258 T HA 0.368 4.713 4.350 -0.008 0.000 0.285 258 T C -0.287 174.495 174.700 0.135 0.000 0.995 258 T CA -0.973 61.156 62.100 0.049 0.000 0.970 258 T CB 0.468 69.344 68.868 0.014 0.000 0.976 258 T HN 0.875 nan 8.240 nan 0.000 0.441 259 N N 3.050 121.837 118.700 0.144 0.000 2.447 259 N HA 0.085 4.820 4.740 -0.008 0.000 0.263 259 N C 0.671 176.169 175.510 -0.020 0.000 1.226 259 N CA -0.226 52.840 53.050 0.027 0.000 0.906 259 N CB 0.641 39.170 38.487 0.070 0.000 1.060 259 N HN 0.621 nan 8.380 nan 0.000 0.468 260 T N -3.276 111.243 114.554 -0.058 0.000 3.252 260 T HA 0.468 4.813 4.350 -0.008 0.000 0.286 260 T C 1.158 175.879 174.700 0.036 0.000 1.013 260 T CA -0.151 61.980 62.100 0.051 0.000 0.914 260 T CB -0.046 68.960 68.868 0.229 0.000 1.131 260 T HN 0.501 nan 8.240 nan 0.000 0.529 261 A N 2.801 125.594 122.820 -0.044 0.000 1.968 261 A HA 0.021 4.336 4.320 -0.008 0.000 0.217 261 A C 2.297 179.882 177.584 0.002 0.000 1.169 261 A CA 1.436 53.453 52.037 -0.034 0.000 0.638 261 A CB -0.484 18.478 19.000 -0.064 0.000 0.812 261 A HN 0.698 nan 8.150 nan 0.000 0.446 262 K N -0.292 120.111 120.400 0.005 0.000 2.211 262 K HA -0.127 4.188 4.320 -0.008 0.000 0.203 262 K C 0.294 176.906 176.600 0.020 0.000 1.050 262 K CA 1.643 57.937 56.287 0.011 0.000 0.945 262 K CB -0.196 32.309 32.500 0.008 0.000 0.732 262 K HN 0.273 nan 8.250 nan 0.000 0.451 263 D N 1.868 122.289 120.400 0.036 0.000 2.336 263 D HA -0.043 4.592 4.640 -0.008 0.000 0.229 263 D C -0.548 175.802 176.300 0.084 0.000 1.061 263 D CA 0.425 54.460 54.000 0.059 0.000 0.875 263 D CB 0.094 40.929 40.800 0.059 0.000 0.904 263 D HN 0.398 nan 8.370 nan 0.000 0.525 264 E N -0.290 119.941 120.200 0.052 0.000 2.328 264 E HA -0.286 4.059 4.350 -0.008 0.000 0.233 264 E C -0.460 176.146 176.600 0.010 0.000 1.219 264 E CA 0.349 56.760 56.400 0.017 0.000 0.717 264 E CB -2.252 27.442 29.700 -0.010 0.000 1.210 264 E HN 0.491 nan 8.360 nan 0.000 0.381 265 Y N -0.012 120.248 120.300 -0.066 0.000 2.393 265 Y HA 0.491 5.036 4.550 -0.009 0.000 0.341 265 Y C 0.033 175.885 175.900 -0.080 0.000 0.988 265 Y CA -0.723 57.315 58.100 -0.104 0.000 1.078 265 Y CB 1.364 39.778 38.460 -0.076 0.000 1.203 265 Y HN 0.032 nan 8.280 nan 0.000 0.453 266 V N 1.903 121.617 119.914 -0.334 0.000 3.078 266 V HA 0.701 4.816 4.120 -0.008 0.000 0.311 266 V C -1.658 174.341 176.094 -0.158 0.000 1.138 266 V CA -1.230 61.039 62.300 -0.051 0.000 1.007 266 V CB 2.141 33.939 31.823 -0.042 0.000 1.045 266 V HN 0.666 nan 8.190 nan 0.000 0.432 267 F N 0.574 120.721 119.950 0.329 0.000 2.576 267 F HA 0.691 5.213 4.527 -0.009 0.000 0.313 267 F C 0.232 176.363 175.800 0.551 0.000 1.078 267 F CA -0.836 57.432 58.000 0.447 0.000 0.921 267 F CB 2.131 41.377 39.000 0.410 0.000 1.232 267 F HN 0.727 nan 8.300 nan 0.000 0.459 268 R N 1.858 122.793 120.500 0.725 0.000 2.537 268 R HA 0.565 4.900 4.340 -0.008 0.000 0.280 268 R C -0.585 175.982 176.300 0.445 0.000 1.058 268 R CA -0.289 56.011 56.100 0.334 0.000 1.057 268 R CB 0.748 31.130 30.300 0.137 0.000 0.973 268 R HN 0.792 nan 8.270 nan 0.000 0.438 269 A N 7.397 130.423 122.820 0.344 0.000 2.527 269 A HA 0.335 4.650 4.320 -0.008 0.000 0.313 269 A C -2.207 175.512 177.584 0.225 0.000 1.410 269 A CA -1.757 50.438 52.037 0.264 0.000 1.060 269 A CB 0.147 19.123 19.000 -0.040 0.000 1.137 269 A HN 0.592 nan 8.150 nan 0.000 0.542 270 P HA 0.059 nan 4.420 nan 0.000 0.271 270 P C 0.414 177.856 177.300 0.237 0.000 1.218 270 P CA -0.051 63.145 63.100 0.160 0.000 0.780 270 P CB 0.700 32.487 31.700 0.145 0.000 0.901 271 S N 2.266 118.041 115.700 0.126 0.000 2.593 271 S HA -0.022 4.443 4.470 -0.008 0.000 0.300 271 S C 1.052 175.716 174.600 0.107 0.000 1.267 271 S CA -0.123 58.158 58.200 0.134 0.000 1.065 271 S CB -0.662 62.585 63.200 0.079 0.000 0.807 271 S HN 0.310 nan 8.310 nan 0.000 0.499 272 L N 4.546 125.822 121.223 0.088 0.000 2.611 272 L HA 0.198 4.533 4.340 -0.008 0.000 0.229 272 L C 1.311 178.138 176.870 -0.073 0.000 1.137 272 L CA -0.058 54.764 54.840 -0.029 0.000 0.901 272 L CB -0.269 41.720 42.059 -0.116 0.000 1.098 272 L HN 0.564 nan 8.230 nan 0.000 0.456 273 R N 1.549 122.036 120.500 -0.022 0.000 2.590 273 R HA 0.032 4.367 4.340 -0.008 0.000 0.274 273 R C 0.399 176.678 176.300 -0.035 0.000 1.061 273 R CA -0.125 55.951 56.100 -0.040 0.000 1.081 273 R CB 0.168 30.474 30.300 0.011 0.000 0.984 273 R HN 0.239 nan 8.270 nan 0.000 0.448 274 N N 0.144 118.811 118.700 -0.055 0.000 2.714 274 N HA -0.195 4.540 4.740 -0.008 0.000 0.250 274 N C 0.845 176.352 175.510 -0.006 0.000 1.117 274 N CA 0.885 53.918 53.050 -0.030 0.000 0.719 274 N CB -1.002 37.481 38.487 -0.008 0.000 1.081 274 N HN 0.448 nan 8.380 nan 0.000 0.557 275 V N 0.377 120.274 119.914 -0.029 0.000 2.594 275 V HA -0.130 3.985 4.120 -0.008 0.000 0.253 275 V C 2.301 178.499 176.094 0.173 0.000 1.069 275 V CA 2.395 64.727 62.300 0.052 0.000 1.082 275 V CB -0.371 31.414 31.823 -0.064 0.000 0.680 275 V HN 0.529 nan 8.190 nan 0.000 0.469 276 A N 0.461 123.324 122.820 0.071 0.000 2.070 276 A HA -0.060 4.255 4.320 -0.008 0.000 0.220 276 A C 1.842 179.589 177.584 0.273 0.000 1.159 276 A CA 1.843 53.966 52.037 0.143 0.000 0.656 276 A CB -0.572 18.445 19.000 0.028 0.000 0.800 276 A HN 0.909 nan 8.150 nan 0.000 0.453 277 I N -4.350 116.327 120.570 0.178 0.000 4.009 277 I HA 0.236 4.401 4.170 -0.008 0.000 0.331 277 I C 0.779 176.809 176.117 -0.144 0.000 1.462 277 I CA 0.665 62.053 61.300 0.146 0.000 1.117 277 I CB 0.435 38.487 38.000 0.087 0.000 1.091 277 I HN 0.091 nan 8.210 nan 0.000 0.410 278 T N -2.216 112.241 114.554 -0.162 0.000 3.380 278 T HA 0.307 4.652 4.350 -0.008 0.000 0.289 278 T C 0.272 174.590 174.700 -0.637 0.000 1.012 278 T CA -0.521 61.359 62.100 -0.367 0.000 0.944 278 T CB -0.971 67.822 68.868 -0.125 0.000 1.172 278 T HN 0.365 nan 8.240 nan 0.000 0.502 279 Y N 0.929 120.922 120.300 -0.512 0.000 2.511 279 Y HA 0.532 5.076 4.550 -0.009 0.000 0.347 279 Y C -2.196 173.268 175.900 -0.726 0.000 1.257 279 Y CA -2.647 54.805 58.100 -1.080 0.000 1.469 279 Y CB -0.560 37.585 38.460 -0.524 0.000 1.353 279 Y HN 0.008 nan 8.280 nan 0.000 0.617 280 P HA 0.167 nan 4.420 nan 0.000 0.279 280 P C -1.475 175.141 177.300 -1.139 0.000 1.282 280 P CA -0.140 62.200 63.100 -1.267 0.000 0.788 280 P CB 0.722 31.276 31.700 -1.909 0.000 1.139 281 Y N -1.743 118.261 120.300 -0.494 0.000 2.534 281 Y HA 0.527 5.072 4.550 -0.007 0.000 0.329 281 Y C 0.507 176.091 175.900 -0.525 0.000 1.154 281 Y CA -0.041 57.717 58.100 -0.571 0.000 1.192 281 Y CB 0.348 38.294 38.460 -0.857 0.000 1.275 281 Y HN 0.293 nan 8.280 nan 0.000 0.491 282 F N -1.285 118.753 119.950 0.147 0.000 2.183 282 F HA -0.265 4.257 4.527 -0.008 0.000 0.318 282 F C 1.562 177.098 175.800 -0.441 0.000 0.517 282 F CA 0.046 58.029 58.000 -0.029 0.000 0.912 282 F CB -0.660 38.283 39.000 -0.094 0.000 4.135 282 F HN 0.836 nan 8.300 nan 0.000 0.137 283 H N -0.581 118.152 119.070 -0.562 0.000 2.462 283 H HA 0.059 4.611 4.556 -0.008 0.000 0.292 283 H C 1.446 176.356 175.328 -0.696 0.000 1.049 283 H CA 1.624 56.809 56.048 -1.438 0.000 1.334 283 H CB -0.371 28.866 29.762 -0.874 0.000 1.404 283 H HN 0.518 nan 8.280 nan 0.000 0.544 284 S N -0.761 114.353 115.700 -0.976 0.000 2.539 284 S HA 0.291 4.756 4.470 -0.008 0.000 0.221 284 S C 1.510 175.876 174.600 -0.390 0.000 0.987 284 S CA 0.056 57.873 58.200 -0.638 0.000 0.929 284 S CB -0.061 62.700 63.200 -0.731 0.000 0.832 284 S HN 0.722 nan 8.310 nan 0.000 0.492 285 G N 1.767 110.339 108.800 -0.379 0.000 2.356 285 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.296 285 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.296 285 G C 0.661 175.289 174.900 -0.454 0.000 1.022 285 G CA 0.490 45.342 45.100 -0.414 0.000 0.961 285 G HN 1.339 nan 8.290 nan 0.000 0.510 286 V N -3.868 115.793 119.914 -0.421 0.000 3.052 286 V HA 0.438 4.553 4.120 -0.008 0.000 0.254 286 V C 1.097 176.933 176.094 -0.429 0.000 1.100 286 V CA 0.826 62.799 62.300 -0.545 0.000 1.112 286 V CB 0.481 31.632 31.823 -1.120 0.000 0.738 286 V HN 0.422 nan 8.190 nan 0.000 0.469 287 V N 0.255 120.004 119.914 -0.275 0.000 2.409 287 V HA 0.377 4.492 4.120 -0.008 0.000 0.291 287 V C 0.034 176.114 176.094 -0.023 0.000 1.020 287 V CA -0.440 61.863 62.300 0.005 0.000 0.848 287 V CB 1.400 33.359 31.823 0.226 0.000 0.990 287 V HN 0.517 nan 8.190 nan 0.000 0.430 288 W N 2.049 123.414 121.300 0.108 0.000 2.812 288 W HA 0.197 4.851 4.660 -0.009 0.000 0.263 288 W C 1.521 178.162 176.519 0.204 0.000 1.284 288 W CA 0.207 57.609 57.345 0.096 0.000 1.430 288 W CB 0.312 29.791 29.460 0.032 0.000 1.088 288 W HN 0.537 nan 8.180 nan 0.000 0.623 289 S N 1.177 117.105 115.700 0.379 0.000 2.480 289 S HA 0.197 4.662 4.470 -0.008 0.000 0.286 289 S C 0.712 175.411 174.600 0.166 0.000 1.180 289 S CA -0.661 57.690 58.200 0.251 0.000 1.075 289 S CB 1.205 64.503 63.200 0.164 0.000 0.996 289 S HN 0.124 nan 8.310 nan 0.000 0.487 290 L N 5.540 126.802 121.223 0.065 0.000 2.109 290 L HA 0.185 4.520 4.340 -0.008 0.000 0.207 290 L C 2.393 179.173 176.870 -0.149 0.000 1.086 290 L CA 1.733 56.433 54.840 -0.233 0.000 0.760 290 L CB -0.733 41.221 42.059 -0.175 0.000 0.910 290 L HN 0.835 nan 8.230 nan 0.000 0.437 291 K N -0.418 119.958 120.400 -0.040 0.000 2.103 291 K HA -0.262 4.054 4.320 -0.008 0.000 0.207 291 K C 2.047 178.664 176.600 0.027 0.000 1.048 291 K CA 1.755 58.038 56.287 -0.006 0.000 0.930 291 K CB 0.064 32.572 32.500 0.014 0.000 0.716 291 K HN 0.360 nan 8.250 nan 0.000 0.444 292 E N 0.377 120.613 120.200 0.060 0.000 2.107 292 E HA -0.053 4.292 4.350 -0.008 0.000 0.191 292 E C 1.602 178.292 176.600 0.149 0.000 0.982 292 E CA 1.321 57.790 56.400 0.115 0.000 0.809 292 E CB -0.165 29.631 29.700 0.160 0.000 0.756 292 E HN 0.316 nan 8.360 nan 0.000 0.459 293 A N 0.159 123.026 122.820 0.079 0.000 1.908 293 A HA -0.149 4.166 4.320 -0.008 0.000 0.218 293 A C 2.468 180.147 177.584 0.159 0.000 1.181 293 A CA 1.677 53.786 52.037 0.121 0.000 0.627 293 A CB -0.828 17.902 19.000 -0.450 0.000 0.818 293 A HN 0.200 nan 8.150 nan 0.000 0.445 294 V N -0.351 119.579 119.914 0.027 0.000 2.490 294 V HA -0.234 3.882 4.120 -0.008 0.000 0.250 294 V C 2.940 179.098 176.094 0.106 0.000 1.061 294 V CA 1.896 64.235 62.300 0.066 0.000 1.064 294 V CB -1.012 30.831 31.823 0.033 0.000 0.670 294 V HN 0.629 nan 8.190 nan 0.000 0.461 295 A N -0.491 122.390 122.820 0.101 0.000 1.930 295 A HA -0.070 4.245 4.320 -0.008 0.000 0.215 295 A C 2.330 179.972 177.584 0.095 0.000 1.176 295 A CA 1.391 53.481 52.037 0.087 0.000 0.632 295 A CB -0.448 18.596 19.000 0.074 0.000 0.819 295 A HN 0.318 nan 8.150 nan 0.000 0.445 296 V N 0.090 120.092 119.914 0.146 0.000 2.392 296 V HA -0.272 3.843 4.120 -0.008 0.000 0.249 296 V C 2.452 178.592 176.094 0.076 0.000 1.059 296 V CA 1.841 64.207 62.300 0.109 0.000 1.051 296 V CB -0.629 31.284 31.823 0.150 0.000 0.658 296 V HN 0.518 nan 8.190 nan 0.000 0.455 297 M N 0.120 119.828 119.600 0.181 0.000 2.619 297 M HA 0.091 4.567 4.480 -0.008 0.000 0.251 297 M C 1.433 177.860 176.300 0.212 0.000 1.106 297 M CA 0.764 56.220 55.300 0.260 0.000 1.086 297 M CB -0.646 32.143 32.600 0.316 0.000 1.465 297 M HN 0.418 nan 8.290 nan 0.000 0.506 298 G N 0.690 109.546 108.800 0.093 0.000 3.714 298 G HA2 0.225 4.180 3.960 -0.008 0.000 0.276 298 G HA3 0.225 4.180 3.960 -0.008 0.000 0.276 298 G C -0.177 174.708 174.900 -0.025 0.000 1.058 298 G CA -0.128 45.010 45.100 0.064 0.000 1.700 298 G HN 0.291 nan 8.290 nan 0.000 0.605 299 S N 0.429 116.047 115.700 -0.137 0.000 2.525 299 S HA 0.568 5.034 4.470 -0.008 0.000 0.290 299 S C 1.649 176.047 174.600 -0.337 0.000 1.152 299 S CA 0.133 58.123 58.200 -0.349 0.000 1.072 299 S CB 1.462 64.221 63.200 -0.734 0.000 1.027 299 S HN 0.639 nan 8.310 nan 0.000 0.500 300 A N 3.947 126.627 122.820 -0.233 0.000 1.986 300 A HA -0.140 4.175 4.320 -0.008 0.000 0.220 300 A C 2.109 179.569 177.584 -0.206 0.000 1.171 300 A CA 1.537 53.476 52.037 -0.163 0.000 0.640 300 A CB -0.685 18.254 19.000 -0.102 0.000 0.811 300 A HN 0.898 nan 8.150 nan 0.000 0.451 301 Q N -1.257 118.328 119.800 -0.360 0.000 2.234 301 Q HA -0.169 4.167 4.340 -0.008 0.000 0.206 301 Q C 1.216 177.024 176.000 -0.320 0.000 0.980 301 Q CA 1.313 56.922 55.803 -0.324 0.000 0.869 301 Q CB -0.366 28.140 28.738 -0.387 0.000 0.912 301 Q HN 0.805 nan 8.270 nan 0.000 0.436 302 F N -1.052 118.723 119.950 -0.292 0.000 2.721 302 F HA 0.361 4.883 4.527 -0.008 0.000 0.301 302 F C 1.481 177.186 175.800 -0.159 0.000 1.096 302 F CA 0.108 57.928 58.000 -0.299 0.000 1.308 302 F CB -0.040 38.763 39.000 -0.328 0.000 1.086 302 F HN 0.116 nan 8.300 nan 0.000 0.587 303 G N 1.318 110.129 108.800 0.018 0.000 2.137 303 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.237 303 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.237 303 G C 0.065 174.974 174.900 0.014 0.000 1.002 303 G CA -0.076 45.030 45.100 0.009 0.000 0.702 303 G HN 0.312 nan 8.290 nan 0.000 0.515 304 I N 0.008 120.593 120.570 0.026 0.000 2.359 304 I HA 0.488 4.653 4.170 -0.008 0.000 0.294 304 I C 0.336 176.452 176.117 -0.002 0.000 0.987 304 I CA -0.721 60.595 61.300 0.027 0.000 1.225 304 I CB 1.858 39.906 38.000 0.081 0.000 1.366 304 I HN 0.039 nan 8.210 nan 0.000 0.466 305 K N 6.986 127.385 120.400 -0.001 0.000 2.292 305 K HA 0.703 5.018 4.320 -0.008 0.000 0.257 305 K C -1.662 174.942 176.600 0.006 0.000 0.940 305 K CA -0.570 55.714 56.287 -0.005 0.000 0.811 305 K CB 1.646 34.141 32.500 -0.008 0.000 1.120 305 K HN 0.552 nan 8.250 nan 0.000 0.428 306 L N 3.055 124.285 121.223 0.010 0.000 2.385 306 L HA 0.369 4.704 4.340 -0.008 0.000 0.273 306 L C 0.018 176.898 176.870 0.016 0.000 0.990 306 L CA -0.854 53.996 54.840 0.018 0.000 0.821 306 L CB 2.094 44.171 42.059 0.031 0.000 1.279 306 L HN 0.768 nan 8.230 nan 0.000 0.412 307 S N -0.100 115.608 115.700 0.014 0.000 2.614 307 S HA 0.102 4.567 4.470 -0.008 0.000 0.265 307 S C 0.726 175.337 174.600 0.018 0.000 1.303 307 S CA -0.623 57.585 58.200 0.013 0.000 1.000 307 S CB 1.321 64.527 63.200 0.010 0.000 0.935 307 S HN 0.705 nan 8.310 nan 0.000 0.551 308 D N 1.060 121.470 120.400 0.017 0.000 2.126 308 D HA -0.177 4.458 4.640 -0.008 0.000 0.190 308 D C 1.159 177.469 176.300 0.018 0.000 1.001 308 D CA 1.953 55.965 54.000 0.019 0.000 0.841 308 D CB -0.325 40.485 40.800 0.016 0.000 0.949 308 D HN 0.673 nan 8.370 nan 0.000 0.446 309 D N 0.367 120.776 120.400 0.015 0.000 2.117 309 D HA -0.111 4.524 4.640 -0.008 0.000 0.197 309 D C 2.044 178.354 176.300 0.016 0.000 0.987 309 D CA 0.709 54.717 54.000 0.014 0.000 0.829 309 D CB -0.359 40.447 40.800 0.010 0.000 0.961 309 D HN 0.414 nan 8.370 nan 0.000 0.460 310 E N 0.262 120.473 120.200 0.018 0.000 2.085 310 E HA -0.114 4.231 4.350 -0.008 0.000 0.194 310 E C 2.050 178.670 176.600 0.033 0.000 0.994 310 E CA 1.081 57.494 56.400 0.022 0.000 0.801 310 E CB -0.018 29.694 29.700 0.020 0.000 0.743 310 E HN 0.055 nan 8.360 nan 0.000 0.453 311 S N 0.360 116.080 115.700 0.034 0.000 2.423 311 S HA -0.135 4.330 4.470 -0.008 0.000 0.231 311 S C 1.735 176.353 174.600 0.030 0.000 1.014 311 S CA 0.642 58.866 58.200 0.040 0.000 0.965 311 S CB -0.033 63.190 63.200 0.038 0.000 0.785 311 S HN 0.231 nan 8.310 nan 0.000 0.495 312 E N 0.972 121.186 120.200 0.023 0.000 2.122 312 E HA 0.053 4.398 4.350 -0.008 0.000 0.190 312 E C 2.214 178.823 176.600 0.015 0.000 0.977 312 E CA 0.693 57.102 56.400 0.014 0.000 0.820 312 E CB -0.092 29.616 29.700 0.013 0.000 0.770 312 E HN 0.444 nan 8.360 nan 0.000 0.462 313 A N 1.229 124.062 122.820 0.022 0.000 1.902 313 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 313 A C 2.197 179.810 177.584 0.048 0.000 1.181 313 A CA 0.969 53.020 52.037 0.024 0.000 0.623 313 A CB -0.505 18.506 19.000 0.018 0.000 0.818 313 A HN 0.206 nan 8.150 nan 0.000 0.443 314 I N -0.514 120.098 120.570 0.070 0.000 2.193 314 I HA -0.235 3.931 4.170 -0.008 0.000 0.240 314 I C 3.028 179.195 176.117 0.085 0.000 1.084 314 I CA 0.899 62.280 61.300 0.135 0.000 1.365 314 I CB -0.427 37.670 38.000 0.162 0.000 1.064 314 I HN 0.362 nan 8.210 nan 0.000 0.410 315 A N 0.997 123.826 122.820 0.015 0.000 1.915 315 A HA -0.340 3.975 4.320 -0.008 0.000 0.220 315 A C 2.509 180.043 177.584 -0.083 0.000 1.198 315 A CA 2.488 54.490 52.037 -0.058 0.000 0.647 315 A CB -1.056 17.917 19.000 -0.044 0.000 0.825 315 A HN 0.493 nan 8.150 nan 0.000 0.456 316 A N -1.299 121.498 122.820 -0.040 0.000 1.908 316 A HA -0.059 4.256 4.320 -0.008 0.000 0.218 316 A C 2.058 179.589 177.584 -0.089 0.000 1.181 316 A CA 1.780 53.786 52.037 -0.052 0.000 0.627 316 A CB -0.763 18.227 19.000 -0.016 0.000 0.818 316 A HN 0.904 nan 8.150 nan 0.000 0.445 317 F N 0.818 120.648 119.950 -0.200 0.000 2.126 317 F HA -0.153 4.369 4.527 -0.007 0.000 0.299 317 F C 1.791 177.355 175.800 -0.393 0.000 1.096 317 F CA 1.719 59.531 58.000 -0.314 0.000 1.255 317 F CB -0.395 38.390 39.000 -0.359 0.000 0.997 317 F HN 0.140 nan 8.300 nan 0.000 0.479 318 L N 0.070 120.825 121.223 -0.780 0.000 2.201 318 L HA -0.092 4.243 4.340 -0.008 0.000 0.212 318 L C 2.764 179.293 176.870 -0.569 0.000 1.105 318 L CA 1.024 55.361 54.840 -0.839 0.000 0.775 318 L CB -1.636 40.141 42.059 -0.469 0.000 0.913 318 L HN 0.365 nan 8.230 nan 0.000 0.440 319 G N -0.053 108.518 108.800 -0.382 0.000 2.499 319 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.221 319 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.221 319 G C 1.663 176.407 174.900 -0.260 0.000 1.109 319 G CA 1.108 46.062 45.100 -0.243 0.000 0.749 319 G HN 0.533 nan 8.290 nan 0.000 0.568 320 S N -0.233 115.230 115.700 -0.394 0.000 2.593 320 S HA 0.241 4.706 4.470 -0.008 0.000 0.217 320 S C 1.831 176.277 174.600 -0.256 0.000 0.966 320 S CA -0.160 57.873 58.200 -0.278 0.000 0.914 320 S CB -0.073 62.977 63.200 -0.251 0.000 0.776 320 S HN 0.277 nan 8.310 nan 0.000 0.523 321 L N 1.489 122.489 121.223 -0.373 0.000 2.599 321 L HA 0.168 4.504 4.340 -0.008 0.000 0.230 321 L C 0.295 177.085 176.870 -0.134 0.000 1.141 321 L CA 0.114 54.793 54.840 -0.270 0.000 0.877 321 L CB -0.680 41.138 42.059 -0.402 0.000 1.009 321 L HN 0.203 nan 8.230 nan 0.000 0.447 322 T N 0.947 115.437 114.554 -0.107 0.000 2.761 322 T HA 0.429 4.774 4.350 -0.008 0.000 0.296 322 T C 0.599 175.282 174.700 -0.029 0.000 0.934 322 T CA -0.226 61.843 62.100 -0.053 0.000 1.091 322 T CB 1.412 70.257 68.868 -0.038 0.000 0.896 322 T HN 0.342 nan 8.240 nan 0.000 0.515 323 G N 2.105 110.897 108.800 -0.013 0.000 2.705 323 G HA2 0.478 4.433 3.960 -0.008 0.000 0.299 323 G HA3 0.478 4.433 3.960 -0.008 0.000 0.299 323 G C -0.679 174.223 174.900 0.003 0.000 1.315 323 G CA -1.026 44.072 45.100 -0.003 0.000 1.045 323 G HN 0.609 nan 8.290 nan 0.000 0.517 324 K N 1.460 121.864 120.400 0.006 0.000 2.430 324 K HA 0.031 4.347 4.320 -0.008 0.000 0.280 324 K C 0.043 176.649 176.600 0.009 0.000 1.063 324 K CA 0.135 56.427 56.287 0.009 0.000 1.071 324 K CB 0.400 32.905 32.500 0.008 0.000 0.899 324 K HN 0.314 nan 8.250 nan 0.000 0.473 325 Q N 3.765 123.573 119.800 0.013 0.000 2.337 325 Q HA 0.117 4.452 4.340 -0.008 0.000 0.270 325 Q C -1.999 174.009 176.000 0.013 0.000 1.002 325 Q CA -1.665 54.147 55.803 0.015 0.000 0.888 325 Q CB 0.039 28.793 28.738 0.026 0.000 1.222 325 Q HN 0.444 nan 8.270 nan 0.000 0.400 326 P HA 0.075 nan 4.420 nan 0.000 0.271 326 P C -0.664 176.652 177.300 0.026 0.000 1.216 326 P CA -0.124 62.977 63.100 0.001 0.000 0.776 326 P CB 0.733 32.413 31.700 -0.033 0.000 0.881 327 K N 2.157 122.573 120.400 0.027 0.000 2.250 327 K HA 0.337 4.652 4.320 -0.008 0.000 0.285 327 K C -0.478 176.150 176.600 0.047 0.000 1.097 327 K CA -0.588 55.720 56.287 0.035 0.000 0.913 327 K CB 0.594 33.109 32.500 0.025 0.000 1.179 327 K HN 0.243 nan 8.250 nan 0.000 0.462 328 V N 3.616 123.567 119.914 0.063 0.000 2.417 328 V HA 0.180 4.295 4.120 -0.008 0.000 0.291 328 V C 0.133 176.236 176.094 0.014 0.000 1.024 328 V CA -1.062 61.283 62.300 0.076 0.000 0.861 328 V CB 1.915 33.829 31.823 0.153 0.000 0.985 328 V HN 0.383 nan 8.190 nan 0.000 0.436 329 V N 4.958 124.859 119.914 -0.022 0.000 2.488 329 V HA 0.190 4.305 4.120 -0.008 0.000 0.277 329 V C -0.125 175.881 176.094 -0.147 0.000 1.046 329 V CA -0.534 61.737 62.300 -0.048 0.000 0.986 329 V CB 0.626 32.428 31.823 -0.035 0.000 0.989 329 V HN 0.758 nan 8.190 nan 0.000 0.475 330 Y N 8.205 128.358 120.300 -0.246 0.000 2.721 330 Y HA 0.100 4.653 4.550 0.006 0.000 0.329 330 Y C -1.397 174.273 175.900 -0.383 0.000 1.211 330 Y CA -1.142 56.687 58.100 -0.451 0.000 1.512 330 Y CB 0.628 38.900 38.460 -0.313 0.000 1.249 330 Y HN 0.502 nan 8.280 nan 0.000 0.549 331 P HA 0.053 nan 4.420 nan 0.000 0.269 331 P C -0.856 176.445 177.300 0.001 0.000 1.209 331 P CA 0.243 63.232 63.100 -0.185 0.000 0.776 331 P CB 0.919 32.500 31.700 -0.198 0.000 0.876 332 I N 3.157 123.713 120.570 -0.022 0.000 2.291 332 I HA 0.223 4.388 4.170 -0.008 0.000 0.290 332 I C 0.826 176.920 176.117 -0.038 0.000 1.050 332 I CA -0.094 61.198 61.300 -0.012 0.000 1.245 332 I CB 0.218 38.200 38.000 -0.030 0.000 1.405 332 I HN 0.137 nan 8.210 nan 0.000 0.478 333 M N 8.077 127.670 119.600 -0.011 0.000 2.367 333 M HA 0.471 4.946 4.480 -0.008 0.000 0.339 333 M C -2.269 173.979 176.300 -0.088 0.000 1.177 333 M CA -1.619 53.657 55.300 -0.040 0.000 1.068 333 M CB 1.141 33.784 32.600 0.073 0.000 1.602 333 M HN 0.280 nan 8.290 nan 0.000 0.457 334 P HA 0.409 nan 4.420 nan 0.000 0.288 334 P C -1.224 176.025 177.300 -0.086 0.000 1.267 334 P CA -0.584 62.405 63.100 -0.185 0.000 0.815 334 P CB 0.926 32.422 31.700 -0.339 0.000 0.989 335 A N 2.857 125.650 122.820 -0.046 0.000 2.531 335 A HA 0.264 4.579 4.320 -0.008 0.000 0.236 335 A C 0.830 178.423 177.584 0.015 0.000 1.062 335 A CA 0.050 52.083 52.037 -0.008 0.000 0.760 335 A CB -0.569 18.428 19.000 -0.005 0.000 0.995 335 A HN 0.591 nan 8.150 nan 0.000 0.501 336 S N -0.018 115.702 115.700 0.035 0.000 2.611 336 S HA 0.431 4.896 4.470 -0.008 0.000 0.252 336 S C 0.911 175.538 174.600 0.045 0.000 1.369 336 S CA 0.424 58.656 58.200 0.053 0.000 0.975 336 S CB 0.330 63.570 63.200 0.066 0.000 0.937 336 S HN 1.226 nan 8.310 nan 0.000 0.584 337 T N -2.242 112.343 114.554 0.052 0.000 2.804 337 T HA 0.408 4.753 4.350 -0.008 0.000 0.290 337 T C 0.109 174.835 174.700 0.043 0.000 1.099 337 T CA -0.795 61.330 62.100 0.042 0.000 1.011 337 T CB 0.784 69.676 68.868 0.040 0.000 1.291 337 T HN 0.251 nan 8.240 nan 0.000 0.523 338 D N 0.354 120.775 120.400 0.035 0.000 2.221 338 D HA 0.010 4.645 4.640 -0.008 0.000 0.204 338 D C 2.069 178.390 176.300 0.035 0.000 0.982 338 D CA 1.517 55.536 54.000 0.032 0.000 0.857 338 D CB -0.436 40.379 40.800 0.024 0.000 0.934 338 D HN 0.722 nan 8.370 nan 0.000 0.475 339 A N -0.099 122.743 122.820 0.037 0.000 2.119 339 A HA 0.013 4.328 4.320 -0.008 0.000 0.216 339 A C 1.156 178.770 177.584 0.050 0.000 1.152 339 A CA 0.384 52.444 52.037 0.038 0.000 0.708 339 A CB -0.211 18.810 19.000 0.035 0.000 0.805 339 A HN 0.081 nan 8.150 nan 0.000 0.460 340 T N 3.199 117.791 114.554 0.063 0.000 2.853 340 T HA 0.357 4.702 4.350 -0.008 0.000 0.298 340 T C -2.404 172.355 174.700 0.097 0.000 0.978 340 T CA -0.620 61.531 62.100 0.085 0.000 1.152 340 T CB 0.602 69.528 68.868 0.097 0.000 0.914 340 T HN 0.144 nan 8.240 nan 0.000 0.539 341 P HA 0.078 nan 4.420 nan 0.000 0.266 341 P C 0.262 177.633 177.300 0.119 0.000 1.193 341 P CA -0.239 62.915 63.100 0.090 0.000 0.770 341 P CB 0.532 32.284 31.700 0.086 0.000 0.836 342 R N 2.770 123.286 120.500 0.026 0.000 2.577 342 R HA 0.352 4.687 4.340 -0.008 0.000 0.269 342 R C -2.203 173.931 176.300 -0.277 0.000 1.084 342 R CA -2.036 54.042 56.100 -0.036 0.000 1.163 342 R CB -1.128 29.153 30.300 -0.032 0.000 1.100 342 R HN 0.338 nan 8.270 nan 0.000 0.547 343 P HA -0.054 nan 4.420 nan 0.000 0.261 343 P C -0.226 176.909 177.300 -0.274 0.000 1.173 343 P CA 0.381 63.145 63.100 -0.559 0.000 0.760 343 P CB 0.324 31.858 31.700 -0.277 0.000 0.783 344 R N 4.285 124.646 120.500 -0.232 0.000 2.351 344 R HA 0.208 4.543 4.340 -0.008 0.000 0.318 344 R C -0.113 176.139 176.300 -0.081 0.000 1.055 344 R CA -0.106 55.925 56.100 -0.115 0.000 0.968 344 R CB -0.313 29.941 30.300 -0.078 0.000 0.974 344 R HN 0.443 nan 8.270 nan 0.000 0.439 345 L N 0.000 121.186 121.223 -0.061 0.000 2.949 345 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 345 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 345 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502