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 1evq_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDPVIQQVLD QLNRMPAPDY KHLSAQQFRS QQSLFPPVKK EPVAEVREFD DATA SEQUENCE XDLPGRTLKV RXYRPEGVEP PYPALVYYHG GGWVVGDLET HDPVCRVLAK DATA SEQUENCE DGRAVVFSVD YRLAPEHKFP AAVEDAYDAL QWIAERAADF HLDPARIAVG DATA SEQUENCE GDSAGGNLAA VTSILAKERG GPALAFQLLI YPSTGYDPAH PPASIEENAE DATA SEQUENCE GYLLTGGXXL WFRDQYLNSL EELTHPWFSP VLYPDLSGLP PAYIATAQYD DATA SEQUENCE PLRDVGKLYA EALNKAGVKV EIENFEDLIH GFAQFYSLSP GATKALVRIA DATA SEQUENCE EKLRDALA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.832 176.870 -0.064 0.000 1.165 3 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 3 L CB 0.000 41.922 42.059 -0.229 0.000 0.961 4 D N 6.515 126.882 120.400 -0.056 0.000 2.629 4 D HA 0.072 4.713 4.640 0.001 0.000 0.228 4 D C -1.413 174.840 176.300 -0.078 0.000 1.127 4 D CA -0.005 53.959 54.000 -0.060 0.000 0.855 4 D CB 1.221 41.978 40.800 -0.072 0.000 1.180 4 D HN 0.483 nan 8.370 nan 0.000 0.484 5 P HA -0.160 nan 4.420 nan 0.000 0.217 5 P C 1.298 178.551 177.300 -0.078 0.000 1.150 5 P CA 0.743 63.805 63.100 -0.062 0.000 0.832 5 P CB 0.203 31.876 31.700 -0.044 0.000 0.787 6 V N 0.258 120.120 119.914 -0.087 0.000 2.453 6 V HA -0.145 3.975 4.120 0.001 0.000 0.247 6 V C 2.703 178.689 176.094 -0.181 0.000 1.048 6 V CA 1.229 63.467 62.300 -0.102 0.000 1.049 6 V CB -0.927 30.850 31.823 -0.077 0.000 0.672 6 V HN -0.014 nan 8.190 nan 0.000 0.457 7 I N 0.007 120.441 120.570 -0.227 0.000 2.614 7 I HA -0.227 3.944 4.170 0.001 0.000 0.258 7 I C 2.546 178.538 176.117 -0.210 0.000 1.189 7 I CA 1.061 62.170 61.300 -0.319 0.000 1.462 7 I CB -0.143 37.694 38.000 -0.272 0.000 1.092 7 I HN 0.352 nan 8.210 nan 0.000 0.442 8 Q N 1.060 120.771 119.800 -0.148 0.000 2.049 8 Q HA -0.201 4.140 4.340 0.001 0.000 0.198 8 Q C 2.107 178.045 176.000 -0.103 0.000 0.971 8 Q CA 1.687 57.421 55.803 -0.116 0.000 0.833 8 Q CB -0.116 28.566 28.738 -0.093 0.000 0.896 8 Q HN 0.456 nan 8.270 nan 0.000 0.434 9 Q N -0.877 118.866 119.800 -0.095 0.000 2.170 9 Q HA -0.103 4.238 4.340 0.001 0.000 0.203 9 Q C 1.994 177.946 176.000 -0.080 0.000 0.976 9 Q CA 1.532 57.290 55.803 -0.076 0.000 0.858 9 Q CB 0.077 28.778 28.738 -0.061 0.000 0.907 9 Q HN 0.260 nan 8.270 nan 0.000 0.433 10 V N 0.771 120.620 119.914 -0.109 0.000 2.427 10 V HA -0.214 3.907 4.120 0.001 0.000 0.248 10 V C 2.059 178.102 176.094 -0.085 0.000 1.051 10 V CA 1.352 63.592 62.300 -0.100 0.000 1.048 10 V CB -0.391 31.332 31.823 -0.166 0.000 0.666 10 V HN 0.347 nan 8.190 nan 0.000 0.456 11 L N -0.436 120.728 121.223 -0.098 0.000 2.131 11 L HA -0.075 4.265 4.340 0.001 0.000 0.206 11 L C 2.324 179.142 176.870 -0.086 0.000 1.087 11 L CA 1.146 55.934 54.840 -0.087 0.000 0.767 11 L CB -0.551 41.446 42.059 -0.103 0.000 0.917 11 L HN 0.331 nan 8.230 nan 0.000 0.441 12 D N -0.178 120.173 120.400 -0.082 0.000 2.077 12 D HA -0.228 4.412 4.640 0.001 0.000 0.196 12 D C 2.048 178.312 176.300 -0.060 0.000 0.986 12 D CA 1.098 55.055 54.000 -0.071 0.000 0.829 12 D CB -0.188 40.573 40.800 -0.064 0.000 0.983 12 D HN 0.235 nan 8.370 nan 0.000 0.453 13 Q N -0.173 119.593 119.800 -0.056 0.000 2.135 13 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 13 Q C 2.142 178.113 176.000 -0.048 0.000 0.981 13 Q CA 0.895 56.669 55.803 -0.048 0.000 0.856 13 Q CB -0.077 28.633 28.738 -0.046 0.000 0.902 13 Q HN 0.156 nan 8.270 nan 0.000 0.425 14 L N 0.847 122.039 121.223 -0.051 0.000 2.007 14 L HA -0.119 4.221 4.340 0.001 0.000 0.205 14 L C 1.099 177.943 176.870 -0.043 0.000 1.073 14 L CA 1.992 56.806 54.840 -0.044 0.000 0.744 14 L CB -0.684 41.354 42.059 -0.036 0.000 0.898 14 L HN 0.179 nan 8.230 nan 0.000 0.435 15 N N -0.803 117.865 118.700 -0.053 0.000 2.724 15 N HA -0.119 4.621 4.740 0.001 0.000 0.198 15 N C 1.272 176.752 175.510 -0.051 0.000 1.301 15 N CA 0.118 53.133 53.050 -0.058 0.000 0.942 15 N CB 0.009 38.446 38.487 -0.083 0.000 1.033 15 N HN 0.442 nan 8.380 nan 0.000 0.447 16 R N 0.216 120.688 120.500 -0.046 0.000 2.087 16 R HA 0.176 4.517 4.340 0.001 0.000 0.213 16 R C 0.734 177.011 176.300 -0.039 0.000 1.137 16 R CA 0.223 56.299 56.100 -0.041 0.000 1.022 16 R CB -0.048 30.229 30.300 -0.039 0.000 0.920 16 R HN 0.156 nan 8.270 nan 0.000 0.451 17 M N 2.737 122.314 119.600 -0.039 0.000 2.224 17 M HA 0.003 4.484 4.480 0.001 0.000 0.297 17 M C -1.893 174.380 176.300 -0.044 0.000 1.047 17 M CA -0.887 54.388 55.300 -0.040 0.000 1.125 17 M CB -0.251 32.324 32.600 -0.042 0.000 1.413 17 M HN 0.002 nan 8.290 nan 0.000 0.431 18 P HA 0.106 nan 4.420 nan 0.000 0.266 18 P C -1.116 176.143 177.300 -0.068 0.000 1.195 18 P CA -0.222 62.847 63.100 -0.051 0.000 0.768 18 P CB 0.262 31.931 31.700 -0.050 0.000 0.838 19 A N 5.707 128.488 122.820 -0.064 0.000 2.524 19 A HA 0.298 4.619 4.320 0.001 0.000 0.250 19 A C -1.293 176.203 177.584 -0.147 0.000 1.078 19 A CA -0.856 51.133 52.037 -0.080 0.000 0.761 19 A CB -1.233 17.741 19.000 -0.043 0.000 1.012 19 A HN 0.497 nan 8.150 nan 0.000 0.500 20 P HA 0.125 nan 4.420 nan 0.000 0.269 20 P C -0.941 176.069 177.300 -0.483 0.000 1.215 20 P CA -0.126 62.705 63.100 -0.449 0.000 0.780 20 P CB 0.677 31.934 31.700 -0.738 0.000 0.898 21 D N 0.886 121.072 120.400 -0.358 0.000 2.493 21 D HA 0.120 4.761 4.640 0.001 0.000 0.235 21 D C 0.401 176.598 176.300 -0.172 0.000 1.117 21 D CA -0.574 53.328 54.000 -0.163 0.000 0.930 21 D CB -0.299 40.514 40.800 0.021 0.000 1.010 21 D HN 0.148 nan 8.370 nan 0.000 0.514 22 Y N 1.781 122.046 120.300 -0.058 0.000 2.483 22 Y HA -0.071 4.479 4.550 0.001 0.000 0.291 22 Y C 2.377 178.342 175.900 0.108 0.000 1.143 22 Y CA 0.716 58.793 58.100 -0.038 0.000 1.289 22 Y CB -0.036 38.418 38.460 -0.010 0.000 0.983 22 Y HN 0.326 nan 8.280 nan 0.000 0.556 23 K N -0.415 120.051 120.400 0.111 0.000 2.148 23 K HA -0.172 4.149 4.320 0.001 0.000 0.204 23 K C 0.590 177.001 176.600 -0.315 0.000 1.050 23 K CA 1.819 58.038 56.287 -0.112 0.000 0.942 23 K CB -0.045 32.313 32.500 -0.237 0.000 0.724 23 K HN 0.455 nan 8.250 nan 0.000 0.446 24 H N -1.211 117.927 119.070 0.114 0.000 3.046 24 H HA 0.132 4.688 4.556 0.001 0.000 0.262 24 H C -0.557 174.850 175.328 0.132 0.000 1.044 24 H CA -0.642 55.469 56.048 0.104 0.000 1.209 24 H CB 0.503 30.298 29.762 0.054 0.000 1.507 24 H HN 0.005 nan 8.280 nan 0.000 0.507 25 L N 2.073 123.416 121.223 0.200 0.000 2.578 25 L HA 0.079 4.420 4.340 0.001 0.000 0.279 25 L C 0.485 177.587 176.870 0.387 0.000 1.227 25 L CA 0.360 55.282 54.840 0.137 0.000 0.900 25 L CB 0.486 42.419 42.059 -0.209 0.000 1.144 25 L HN 0.108 nan 8.230 nan 0.000 0.496 26 S N 3.400 119.295 115.700 0.325 0.000 2.608 26 S HA 0.722 5.193 4.470 0.001 0.000 0.291 26 S C 1.083 176.014 174.600 0.552 0.000 1.146 26 S CA -0.240 58.203 58.200 0.405 0.000 1.043 26 S CB 1.569 64.920 63.200 0.250 0.000 1.037 26 S HN 0.965 nan 8.310 nan 0.000 0.520 27 A N 2.937 126.097 122.820 0.566 0.000 1.930 27 A HA -0.042 4.279 4.320 0.001 0.000 0.217 27 A C 2.126 179.971 177.584 0.434 0.000 1.175 27 A CA 1.053 53.464 52.037 0.623 0.000 0.627 27 A CB -0.656 18.586 19.000 0.404 0.000 0.815 27 A HN 0.838 nan 8.150 nan 0.000 0.443 28 Q N -0.529 119.447 119.800 0.293 0.000 2.084 28 Q HA -0.240 4.101 4.340 0.001 0.000 0.202 28 Q C 2.177 178.294 176.000 0.196 0.000 0.978 28 Q CA 1.881 57.807 55.803 0.206 0.000 0.844 28 Q CB -0.465 28.364 28.738 0.151 0.000 0.898 28 Q HN 0.901 nan 8.270 nan 0.000 0.426 29 Q N -0.507 119.420 119.800 0.212 0.000 2.119 29 Q HA -0.136 4.205 4.340 0.001 0.000 0.201 29 Q C 1.823 177.940 176.000 0.195 0.000 0.972 29 Q CA 0.797 56.700 55.803 0.168 0.000 0.847 29 Q CB -0.037 28.790 28.738 0.148 0.000 0.903 29 Q HN 0.251 nan 8.270 nan 0.000 0.433 30 F N 1.009 121.010 119.950 0.084 0.000 2.206 30 F HA -0.020 4.507 4.527 0.001 0.000 0.298 30 F C 2.073 177.933 175.800 0.100 0.000 1.090 30 F CA 1.133 59.151 58.000 0.030 0.000 1.323 30 F CB 0.026 39.013 39.000 -0.023 0.000 1.028 30 F HN -0.030 nan 8.300 nan 0.000 0.492 31 R N -0.618 119.997 120.500 0.192 0.000 2.062 31 R HA -0.093 4.247 4.340 0.001 0.000 0.231 31 R C 2.326 178.634 176.300 0.014 0.000 1.136 31 R CA 1.542 57.689 56.100 0.077 0.000 0.948 31 R CB -1.014 29.377 30.300 0.151 0.000 0.845 31 R HN 0.140 nan 8.270 nan 0.000 0.430 32 S N 1.106 116.838 115.700 0.053 0.000 2.440 32 S HA -0.164 4.306 4.470 0.001 0.000 0.238 32 S C 1.584 176.181 174.600 -0.005 0.000 1.010 32 S CA 0.878 59.095 58.200 0.028 0.000 0.972 32 S CB -0.121 63.108 63.200 0.047 0.000 0.774 32 S HN 0.326 nan 8.310 nan 0.000 0.501 33 Q N 1.044 120.827 119.800 -0.029 0.000 2.329 33 Q HA 0.063 4.404 4.340 0.001 0.000 0.208 33 Q C -0.377 175.551 176.000 -0.120 0.000 0.934 33 Q CA -0.148 55.615 55.803 -0.067 0.000 0.951 33 Q CB -0.023 28.679 28.738 -0.061 0.000 1.017 33 Q HN 0.590 nan 8.270 nan 0.000 0.490 34 Q N 0.053 119.796 119.800 -0.096 0.000 2.269 34 Q HA -0.055 4.286 4.340 0.001 0.000 0.300 34 Q C 0.522 176.491 176.000 -0.052 0.000 1.070 34 Q CA 0.760 56.517 55.803 -0.077 0.000 0.957 34 Q CB 0.825 29.540 28.738 -0.039 0.000 1.131 34 Q HN 0.407 nan 8.270 nan 0.000 0.377 35 S N 1.941 117.615 115.700 -0.043 0.000 4.471 35 S HA 0.046 4.517 4.470 0.001 0.000 0.191 35 S C 0.270 174.835 174.600 -0.059 0.000 1.128 35 S CA -0.571 57.600 58.200 -0.048 0.000 1.153 35 S CB -0.010 63.149 63.200 -0.067 0.000 1.583 35 S HN 0.534 nan 8.310 nan 0.000 0.590 36 L N 2.594 123.740 121.223 -0.128 0.000 2.505 36 L HA 0.470 4.810 4.340 0.001 0.000 0.279 36 L C -1.801 174.656 176.870 -0.689 0.000 1.211 36 L CA 0.258 54.892 54.840 -0.342 0.000 1.059 36 L CB -0.976 40.805 42.059 -0.463 0.000 1.340 36 L HN 0.578 nan 8.230 nan 0.000 0.447 37 F N 2.863 122.770 119.950 -0.072 0.000 3.677 37 F HA 0.101 4.629 4.527 0.001 0.000 0.346 37 F C -2.082 173.667 175.800 -0.085 0.000 0.857 37 F CA -1.236 56.678 58.000 -0.144 0.000 1.665 37 F CB -0.328 38.521 39.000 -0.251 0.000 1.993 37 F HN 0.402 nan 8.300 nan 0.000 0.868 38 P HA 0.225 nan 4.420 nan 0.000 0.272 38 P C -2.431 174.897 177.300 0.046 0.000 1.248 38 P CA -0.737 62.388 63.100 0.042 0.000 0.799 38 P CB 0.083 31.805 31.700 0.037 0.000 0.997 39 P HA 0.060 nan 4.420 nan 0.000 0.266 39 P C -0.706 176.610 177.300 0.026 0.000 1.193 39 P CA 0.431 63.543 63.100 0.019 0.000 0.770 39 P CB 0.348 32.055 31.700 0.011 0.000 0.836 40 V N 1.916 121.844 119.914 0.022 0.000 3.102 40 V HA 0.321 4.442 4.120 0.001 0.000 0.312 40 V C 0.126 176.244 176.094 0.040 0.000 1.135 40 V CA -0.984 61.337 62.300 0.035 0.000 1.022 40 V CB 2.241 34.089 31.823 0.041 0.000 1.056 40 V HN 0.412 nan 8.190 nan 0.000 0.436 41 K N 2.203 122.638 120.400 0.058 0.000 2.368 41 K HA 0.253 4.574 4.320 0.001 0.000 0.282 41 K C -0.494 176.172 176.600 0.110 0.000 1.035 41 K CA -0.099 56.231 56.287 0.072 0.000 0.973 41 K CB 0.387 32.921 32.500 0.057 0.000 0.957 41 K HN 0.511 nan 8.250 nan 0.000 0.474 42 K N 4.152 124.589 120.400 0.063 0.000 2.334 42 K HA 0.138 4.459 4.320 0.001 0.000 0.265 42 K C -0.520 176.105 176.600 0.041 0.000 1.039 42 K CA -0.720 55.591 56.287 0.040 0.000 0.920 42 K CB 1.244 33.756 32.500 0.020 0.000 1.160 42 K HN 0.550 nan 8.250 nan 0.000 0.451 43 E N 2.845 123.067 120.200 0.037 0.000 2.422 43 E HA 0.086 4.437 4.350 0.001 0.000 0.260 43 E C -2.214 174.389 176.600 0.004 0.000 1.108 43 E CA -1.518 54.897 56.400 0.025 0.000 0.943 43 E CB 0.123 29.817 29.700 -0.010 0.000 0.961 43 E HN 0.330 nan 8.360 nan 0.000 0.443 44 P HA 0.300 nan 4.420 nan 0.000 0.287 44 P C -0.939 176.354 177.300 -0.011 0.000 1.279 44 P CA -0.597 62.502 63.100 -0.001 0.000 0.867 44 P CB 1.281 32.981 31.700 -0.001 0.000 1.127 45 V N -2.871 117.037 119.914 -0.010 0.000 3.159 45 V HA 0.778 4.898 4.120 0.001 0.000 0.308 45 V C 1.049 177.124 176.094 -0.032 0.000 1.190 45 V CA -0.482 61.805 62.300 -0.022 0.000 1.037 45 V CB 0.983 32.804 31.823 -0.003 0.000 1.060 45 V HN 0.520 nan 8.190 nan 0.000 0.437 46 A N 0.611 123.403 122.820 -0.046 0.000 1.883 46 A HA 0.020 4.341 4.320 0.001 0.000 0.217 46 A C 0.940 178.492 177.584 -0.054 0.000 1.186 46 A CA 2.144 54.153 52.037 -0.046 0.000 0.624 46 A CB -0.392 18.576 19.000 -0.054 0.000 0.822 46 A HN 1.162 nan 8.150 nan 0.000 0.444 47 E N -1.826 118.327 120.200 -0.078 0.000 2.390 47 E HA 0.540 4.891 4.350 0.001 0.000 0.277 47 E C -2.096 174.416 176.600 -0.146 0.000 0.939 47 E CA -0.693 55.652 56.400 -0.091 0.000 0.769 47 E CB 2.182 31.834 29.700 -0.080 0.000 1.251 47 E HN 0.022 nan 8.360 nan 0.000 0.450 48 V N 3.162 122.974 119.914 -0.171 0.000 2.482 48 V HA 0.522 4.643 4.120 0.001 0.000 0.295 48 V C -0.591 175.368 176.094 -0.224 0.000 1.026 48 V CA -0.705 61.407 62.300 -0.312 0.000 0.856 48 V CB 1.572 33.196 31.823 -0.332 0.000 1.001 48 V HN 0.636 nan 8.190 nan 0.000 0.424 49 R N 2.753 123.117 120.500 -0.226 0.000 2.439 49 R HA 0.556 4.896 4.340 0.001 0.000 0.310 49 R C -0.692 175.571 176.300 -0.063 0.000 0.955 49 R CA -0.429 55.651 56.100 -0.033 0.000 0.853 49 R CB 1.729 32.116 30.300 0.145 0.000 1.171 49 R HN 0.867 nan 8.270 nan 0.000 0.449 50 E N 5.195 125.369 120.200 -0.043 0.000 2.158 50 E HA 0.379 4.730 4.350 0.001 0.000 0.271 50 E C -1.306 175.288 176.600 -0.009 0.000 0.911 50 E CA -0.598 55.701 56.400 -0.168 0.000 0.767 50 E CB 0.709 30.319 29.700 -0.151 0.000 1.120 50 E HN 0.438 nan 8.360 nan 0.000 0.405 51 F N 1.201 121.148 119.950 -0.006 0.000 3.049 51 F HA 0.620 5.147 4.527 0.001 0.000 0.329 51 F C -0.902 174.882 175.800 -0.026 0.000 1.208 51 F CA -1.104 56.907 58.000 0.017 0.000 0.956 51 F CB 0.689 39.742 39.000 0.088 0.000 1.469 51 F HN 0.156 nan 8.300 nan 0.000 0.516 55 L N 2.146 123.382 121.223 0.022 0.000 2.330 55 L HA 0.602 4.943 4.340 0.001 0.000 0.271 55 L C -1.991 174.916 176.870 0.063 0.000 1.013 55 L CA -2.042 52.834 54.840 0.061 0.000 0.816 55 L CB 1.896 43.963 42.059 0.013 0.000 1.287 55 L HN 0.067 nan 8.230 nan 0.000 0.435 56 P HA -0.029 nan 4.420 nan 0.000 0.260 56 P C 0.730 178.059 177.300 0.049 0.000 1.185 56 P CA 1.017 64.156 63.100 0.064 0.000 0.763 56 P CB 0.801 32.541 31.700 0.067 0.000 0.776 57 G N 2.377 111.204 108.800 0.045 0.000 2.347 57 G HA2 -0.238 3.723 3.960 0.001 0.000 0.247 57 G HA3 -0.238 3.723 3.960 0.001 0.000 0.247 57 G C 0.158 175.082 174.900 0.040 0.000 1.037 57 G CA 0.445 45.570 45.100 0.043 0.000 0.622 57 G HN 0.950 nan 8.290 nan 0.000 0.521 58 R N -0.188 120.329 120.500 0.029 0.000 2.663 58 R HA 0.684 5.025 4.340 0.001 0.000 0.267 58 R C -1.791 174.505 176.300 -0.006 0.000 1.038 58 R CA -0.136 55.972 56.100 0.013 0.000 0.886 58 R CB 0.520 30.817 30.300 -0.005 0.000 1.249 58 R HN 0.457 nan 8.270 nan 0.000 0.463 59 T N 2.350 116.895 114.554 -0.015 0.000 2.792 59 T HA 0.629 4.980 4.350 0.001 0.000 0.280 59 T C -0.630 174.032 174.700 -0.064 0.000 0.990 59 T CA -0.662 61.416 62.100 -0.038 0.000 0.960 59 T CB 0.414 69.276 68.868 -0.011 0.000 0.939 59 T HN 0.421 nan 8.240 nan 0.000 0.439 60 L N 4.744 125.901 121.223 -0.110 0.000 2.329 60 L HA 0.590 4.931 4.340 0.001 0.000 0.279 60 L C 0.366 177.143 176.870 -0.155 0.000 1.014 60 L CA -1.282 53.488 54.840 -0.117 0.000 0.814 60 L CB 1.565 43.556 42.059 -0.113 0.000 1.257 60 L HN 0.331 nan 8.230 nan 0.000 0.424 61 K N 2.375 122.695 120.400 -0.134 0.000 2.298 61 K HA 0.485 4.806 4.320 0.001 0.000 0.280 61 K C -0.615 175.837 176.600 -0.246 0.000 1.032 61 K CA -0.273 55.906 56.287 -0.180 0.000 0.958 61 K CB 1.955 34.374 32.500 -0.134 0.000 0.978 61 K HN 0.268 nan 8.250 nan 0.000 0.472 62 V N 3.055 122.703 119.914 -0.444 0.000 2.823 62 V HA 0.495 4.616 4.120 0.001 0.000 0.312 62 V C 0.144 175.880 176.094 -0.597 0.000 1.072 62 V CA -0.924 61.078 62.300 -0.497 0.000 0.937 62 V CB 2.377 33.831 31.823 -0.614 0.000 1.013 62 V HN 0.720 nan 8.190 nan 0.000 0.430 66 R N 4.676 125.068 120.500 -0.181 0.000 2.338 66 R HA 0.649 4.990 4.340 0.001 0.000 0.317 66 R C -3.021 173.186 176.300 -0.156 0.000 0.968 66 R CA -1.930 54.021 56.100 -0.248 0.000 0.849 66 R CB 1.724 31.836 30.300 -0.313 0.000 1.128 66 R HN 0.238 nan 8.270 nan 0.000 0.448 67 P HA 0.238 nan 4.420 nan 0.000 0.283 67 P C -1.232 176.027 177.300 -0.069 0.000 1.271 67 P CA -0.679 62.368 63.100 -0.089 0.000 0.841 67 P CB 0.995 32.646 31.700 -0.082 0.000 1.122 68 E N -0.183 119.992 120.200 -0.041 0.000 2.366 68 E HA 0.436 4.787 4.350 0.001 0.000 0.266 68 E C 0.435 177.032 176.600 -0.005 0.000 1.051 68 E CA -0.038 56.350 56.400 -0.020 0.000 0.884 68 E CB -0.116 29.576 29.700 -0.015 0.000 1.006 68 E HN 0.772 nan 8.360 nan 0.000 0.417 69 G N 0.905 109.713 108.800 0.012 0.000 2.417 69 G HA2 -0.085 3.875 3.960 0.001 0.000 0.291 69 G HA3 -0.085 3.875 3.960 0.001 0.000 0.291 69 G C -0.379 174.546 174.900 0.042 0.000 1.094 69 G CA 0.126 45.240 45.100 0.023 0.000 1.146 69 G HN 0.777 nan 8.290 nan 0.000 0.519 70 V N -3.295 116.670 119.914 0.085 0.000 2.775 70 V HA 0.823 4.944 4.120 0.001 0.000 0.295 70 V C -0.638 175.633 176.094 0.296 0.000 1.226 70 V CA -1.452 60.943 62.300 0.158 0.000 0.934 70 V CB 1.688 33.599 31.823 0.148 0.000 1.056 70 V HN 0.329 nan 8.190 nan 0.000 0.436 71 E N 4.891 125.194 120.200 0.171 0.000 2.212 71 E HA 0.773 5.124 4.350 0.001 0.000 0.270 71 E C -2.780 173.608 176.600 -0.355 0.000 0.956 71 E CA -1.993 54.407 56.400 0.001 0.000 0.825 71 E CB 2.088 31.771 29.700 -0.028 0.000 1.167 71 E HN 0.665 nan 8.360 nan 0.000 0.400 72 P HA 0.167 nan 4.420 nan 0.000 0.269 72 P C -2.457 174.657 177.300 -0.310 0.000 1.215 72 P CA -0.984 61.607 63.100 -0.848 0.000 0.780 72 P CB -0.060 31.302 31.700 -0.563 0.000 0.898 73 P HA 0.203 nan 4.420 nan 0.000 0.281 73 P C -0.989 176.251 177.300 -0.099 0.000 1.252 73 P CA -0.106 62.901 63.100 -0.154 0.000 0.778 73 P CB 0.213 31.896 31.700 -0.028 0.000 0.895 74 Y N 3.973 124.348 120.300 0.126 0.000 2.309 74 Y HA 0.305 4.856 4.550 0.001 0.000 0.327 74 Y C -1.574 174.389 175.900 0.105 0.000 1.172 74 Y CA -2.360 55.802 58.100 0.104 0.000 1.280 74 Y CB 0.305 38.834 38.460 0.115 0.000 1.234 74 Y HN 0.302 nan 8.280 nan 0.000 0.512 75 P HA 0.366 nan 4.420 nan 0.000 0.292 75 P C -1.057 176.343 177.300 0.166 0.000 1.287 75 P CA -0.057 63.138 63.100 0.157 0.000 0.800 75 P CB 1.776 33.534 31.700 0.097 0.000 0.945 76 A N 3.481 126.404 122.820 0.172 0.000 2.414 76 A HA 0.856 5.177 4.320 0.001 0.000 0.278 76 A C -1.434 176.251 177.584 0.168 0.000 1.228 76 A CA -0.748 51.410 52.037 0.202 0.000 0.857 76 A CB 1.181 20.385 19.000 0.340 0.000 1.389 76 A HN 0.525 nan 8.150 nan 0.000 0.452 77 L N -0.010 121.334 121.223 0.203 0.000 2.596 77 L HA 0.530 4.871 4.340 0.001 0.000 0.265 77 L C -1.556 175.417 176.870 0.172 0.000 0.962 77 L CA -0.164 54.767 54.840 0.152 0.000 0.891 77 L CB 1.803 43.926 42.059 0.106 0.000 1.248 77 L HN 0.405 nan 8.230 nan 0.000 0.410 78 V N 5.456 125.404 119.914 0.056 0.000 2.368 78 V HA 0.269 4.390 4.120 0.001 0.000 0.266 78 V C -0.538 175.354 176.094 -0.337 0.000 1.045 78 V CA -0.240 62.012 62.300 -0.080 0.000 0.899 78 V CB 0.584 32.316 31.823 -0.152 0.000 1.006 78 V HN 0.671 nan 8.190 nan 0.000 0.470 79 Y N 5.533 125.580 120.300 -0.422 0.000 2.387 79 Y HA 0.636 5.187 4.550 0.001 0.000 0.336 79 Y C -0.897 174.654 175.900 -0.581 0.000 1.067 79 Y CA -0.889 56.927 58.100 -0.472 0.000 1.114 79 Y CB 1.577 39.911 38.460 -0.211 0.000 1.208 79 Y HN 0.574 nan 8.280 nan 0.000 0.458 80 Y N 4.415 124.352 120.300 -0.605 0.000 2.332 80 Y HA 0.264 4.815 4.550 0.001 0.000 0.326 80 Y C -0.218 175.322 175.900 -0.600 0.000 0.978 80 Y CA -1.343 56.524 58.100 -0.388 0.000 1.205 80 Y CB 0.142 38.377 38.460 -0.375 0.000 1.131 80 Y HN 0.701 nan 8.280 nan 0.000 0.462 81 H N 0.216 119.215 119.070 -0.118 0.000 2.757 81 H HA 0.563 5.120 4.556 0.001 0.000 0.370 81 H C 0.587 175.694 175.328 -0.368 0.000 1.172 81 H CA -0.316 55.467 56.048 -0.441 0.000 1.426 81 H CB 0.696 30.055 29.762 -0.671 0.000 1.438 81 H HN 0.773 nan 8.280 nan 0.000 0.612 82 G N -1.034 107.555 108.800 -0.352 0.000 2.543 82 G HA2 0.463 4.424 3.960 0.001 0.000 0.290 82 G HA3 0.463 4.424 3.960 0.001 0.000 0.290 82 G C 0.459 175.359 174.900 -0.001 0.000 1.310 82 G CA -0.872 44.130 45.100 -0.164 0.000 1.025 82 G HN 1.465 nan 8.290 nan 0.000 0.502 83 G N -2.828 105.905 108.800 -0.112 0.000 2.731 83 G HA2 0.414 4.375 3.960 0.001 0.000 0.219 83 G HA3 0.414 4.375 3.960 0.001 0.000 0.219 83 G C 0.979 175.647 174.900 -0.386 0.000 0.989 83 G CA 0.769 45.851 45.100 -0.030 0.000 0.871 83 G HN 2.322 nan 8.290 nan 0.000 0.591 84 G N -0.328 107.908 108.800 -0.940 0.000 2.179 84 G HA2 -0.237 3.724 3.960 0.001 0.000 0.257 84 G HA3 -0.237 3.724 3.960 0.001 0.000 0.257 84 G C 1.024 175.511 174.900 -0.688 0.000 1.010 84 G CA 0.830 44.941 45.100 -1.649 0.000 0.736 84 G HN 1.582 nan 8.290 nan 0.000 0.513 85 W N -3.747 117.324 121.300 -0.381 0.000 2.902 85 W HA -0.292 4.369 4.660 0.001 0.000 0.278 85 W C 1.163 177.658 176.519 -0.040 0.000 1.066 85 W CA 0.941 58.105 57.345 -0.300 0.000 0.570 85 W CB -1.985 26.864 29.460 -1.019 0.000 2.092 85 W HN 0.448 nan 8.180 nan 0.000 1.423 86 V N -1.397 118.623 119.914 0.177 0.000 2.950 86 V HA 0.034 4.154 4.120 0.001 0.000 0.231 86 V C 1.226 177.524 176.094 0.340 0.000 1.205 86 V CA 1.424 63.923 62.300 0.332 0.000 1.239 86 V CB -0.041 32.103 31.823 0.535 0.000 1.050 86 V HN -0.083 nan 8.190 nan 0.000 0.498 87 V N -1.359 118.765 119.914 0.351 0.000 3.438 87 V HA 0.997 5.118 4.120 0.001 0.000 0.298 87 V C 0.282 176.479 176.094 0.171 0.000 1.148 87 V CA -0.198 62.267 62.300 0.275 0.000 0.994 87 V CB 0.543 32.556 31.823 0.316 0.000 1.236 87 V HN 1.254 nan 8.190 nan 0.000 0.455 88 G N 0.877 109.702 108.800 0.043 0.000 2.705 88 G HA2 0.309 4.270 3.960 0.001 0.000 0.686 88 G HA3 0.309 4.270 3.960 0.001 0.000 0.686 88 G C -1.060 173.506 174.900 -0.558 0.000 1.285 88 G CA 0.255 45.247 45.100 -0.180 0.000 0.800 88 G HN 2.115 nan 8.290 nan 0.000 0.611 89 D N -0.884 119.085 120.400 -0.718 0.000 2.921 89 D HA 0.454 5.094 4.640 0.001 0.000 0.329 89 D C 1.417 177.450 176.300 -0.446 0.000 1.293 89 D CA -0.539 53.105 54.000 -0.595 0.000 0.964 89 D CB -0.058 40.589 40.800 -0.255 0.000 1.435 89 D HN 0.515 nan 8.370 nan 0.000 0.548 90 L N -0.815 120.276 121.223 -0.219 0.000 2.362 90 L HA 0.041 4.381 4.340 0.001 0.000 0.219 90 L C 1.903 178.745 176.870 -0.046 0.000 1.134 90 L CA 1.212 55.997 54.840 -0.091 0.000 0.807 90 L CB -0.302 41.718 42.059 -0.065 0.000 0.927 90 L HN 0.479 nan 8.230 nan 0.000 0.447 91 E N 0.106 120.260 120.200 -0.077 0.000 2.127 91 E HA -0.130 4.221 4.350 0.001 0.000 0.191 91 E C 2.137 178.694 176.600 -0.072 0.000 0.964 91 E CA 1.429 57.796 56.400 -0.055 0.000 0.832 91 E CB -0.047 29.618 29.700 -0.059 0.000 0.790 91 E HN 0.358 nan 8.360 nan 0.000 0.465 92 T N -2.096 112.403 114.554 -0.092 0.000 2.849 92 T HA -0.183 4.168 4.350 0.001 0.000 0.270 92 T C 1.000 175.574 174.700 -0.211 0.000 1.066 92 T CA 1.724 63.742 62.100 -0.137 0.000 1.130 92 T CB -0.435 68.373 68.868 -0.101 0.000 0.864 92 T HN 0.213 nan 8.240 nan 0.000 0.481 93 H N -0.496 118.463 119.070 -0.185 0.000 2.784 93 H HA 0.349 4.905 4.556 0.001 0.000 0.273 93 H C 1.411 176.622 175.328 -0.196 0.000 1.112 93 H CA -0.204 55.746 56.048 -0.164 0.000 1.162 93 H CB 0.092 29.831 29.762 -0.037 0.000 1.586 93 H HN 0.463 nan 8.280 nan 0.000 0.548 94 D N 0.999 121.366 120.400 -0.055 0.000 2.133 94 D HA -0.121 4.520 4.640 0.001 0.000 0.195 94 D C -0.698 175.501 176.300 -0.169 0.000 0.997 94 D CA 1.302 55.282 54.000 -0.034 0.000 0.840 94 D CB -0.207 40.620 40.800 0.044 0.000 0.947 94 D HN 0.254 nan 8.370 nan 0.000 0.452 95 P HA -0.067 nan 4.420 nan 0.000 0.217 95 P C 1.651 178.759 177.300 -0.320 0.000 1.154 95 P CA 0.645 63.635 63.100 -0.183 0.000 0.841 95 P CB 0.125 31.764 31.700 -0.102 0.000 0.788 96 V N -0.346 119.363 119.914 -0.342 0.000 2.287 96 V HA -0.303 3.818 4.120 0.001 0.000 0.248 96 V C 2.465 178.234 176.094 -0.543 0.000 1.053 96 V CA 2.082 64.138 62.300 -0.408 0.000 1.027 96 V CB -1.501 30.130 31.823 -0.320 0.000 0.646 96 V HN 0.205 nan 8.190 nan 0.000 0.447 97 C N -0.529 118.376 119.300 -0.658 0.000 2.425 97 C HA -0.134 4.326 4.460 0.001 0.000 0.277 97 C C 2.872 177.353 174.990 -0.849 0.000 1.280 97 C CA 0.859 59.334 59.018 -0.905 0.000 1.744 97 C CB -1.236 25.783 27.740 -1.202 0.000 1.989 97 C HN 0.502 nan 8.230 nan 0.000 0.491 98 R N 0.231 120.314 120.500 -0.696 0.000 2.081 98 R HA -0.106 4.235 4.340 0.001 0.000 0.235 98 R C 2.083 178.175 176.300 -0.347 0.000 1.131 98 R CA 1.365 57.211 56.100 -0.423 0.000 0.960 98 R CB -0.386 29.781 30.300 -0.222 0.000 0.856 98 R HN 0.417 nan 8.270 nan 0.000 0.436 99 V N 1.234 120.895 119.914 -0.421 0.000 2.307 99 V HA -0.207 3.914 4.120 0.001 0.000 0.245 99 V C 2.253 178.157 176.094 -0.316 0.000 1.045 99 V CA 1.583 63.638 62.300 -0.409 0.000 1.024 99 V CB -0.405 31.029 31.823 -0.647 0.000 0.651 99 V HN 0.287 nan 8.190 nan 0.000 0.449 100 L N 0.179 121.191 121.223 -0.352 0.000 2.079 100 L HA -0.200 4.141 4.340 0.001 0.000 0.210 100 L C 2.702 179.438 176.870 -0.223 0.000 1.081 100 L CA 1.622 56.299 54.840 -0.270 0.000 0.752 100 L CB -0.821 41.047 42.059 -0.318 0.000 0.896 100 L HN 0.386 nan 8.230 nan 0.000 0.433 101 A N 0.296 122.956 122.820 -0.267 0.000 1.873 101 A HA -0.231 4.090 4.320 0.001 0.000 0.215 101 A C 2.383 179.885 177.584 -0.138 0.000 1.186 101 A CA 1.915 53.836 52.037 -0.193 0.000 0.616 101 A CB -0.355 18.525 19.000 -0.200 0.000 0.823 101 A HN 0.346 nan 8.150 nan 0.000 0.442 102 K N -0.254 120.061 120.400 -0.141 0.000 1.984 102 K HA -0.170 4.151 4.320 0.001 0.000 0.209 102 K C 1.201 177.753 176.600 -0.079 0.000 1.046 102 K CA 1.920 58.150 56.287 -0.096 0.000 0.934 102 K CB -0.279 32.169 32.500 -0.088 0.000 0.717 102 K HN 0.307 nan 8.250 nan 0.000 0.438 103 D N -0.757 119.587 120.400 -0.094 0.000 2.317 103 D HA -0.000 4.640 4.640 0.001 0.000 0.211 103 D C 1.452 177.710 176.300 -0.070 0.000 0.966 103 D CA 1.056 55.014 54.000 -0.070 0.000 0.876 103 D CB 0.223 40.982 40.800 -0.068 0.000 0.927 103 D HN 0.497 nan 8.370 nan 0.000 0.519 104 G N -0.318 108.431 108.800 -0.086 0.000 2.986 104 G HA2 -0.080 3.881 3.960 0.001 0.000 0.213 104 G HA3 -0.080 3.881 3.960 0.001 0.000 0.213 104 G C 0.398 175.265 174.900 -0.056 0.000 1.156 104 G CA -0.349 44.708 45.100 -0.073 0.000 0.763 104 G HN -0.085 nan 8.290 nan 0.000 0.547 105 R N -1.062 119.405 120.500 -0.054 0.000 3.525 105 R HA -0.161 4.180 4.340 0.001 0.000 0.276 105 R C 0.205 176.494 176.300 -0.018 0.000 1.116 105 R CA 0.709 56.789 56.100 -0.032 0.000 0.745 105 R CB -2.675 27.616 30.300 -0.016 0.000 1.185 105 R HN 0.819 nan 8.270 nan 0.000 0.454 106 A N -0.989 121.807 122.820 -0.040 0.000 2.469 106 A HA 0.703 5.024 4.320 0.001 0.000 0.299 106 A C -0.137 177.402 177.584 -0.075 0.000 1.098 106 A CA -0.530 51.495 52.037 -0.019 0.000 0.737 106 A CB 1.960 20.967 19.000 0.011 0.000 1.312 106 A HN -0.003 nan 8.150 nan 0.000 0.414 107 V N 1.626 121.495 119.914 -0.076 0.000 2.470 107 V HA 0.261 4.382 4.120 0.001 0.000 0.276 107 V C -0.036 175.965 176.094 -0.154 0.000 1.040 107 V CA -0.062 62.116 62.300 -0.203 0.000 1.008 107 V CB 0.964 32.634 31.823 -0.255 0.000 0.990 107 V HN 0.555 nan 8.190 nan 0.000 0.477 108 V N 6.642 126.427 119.914 -0.215 0.000 2.394 108 V HA 0.451 4.572 4.120 0.001 0.000 0.282 108 V C -0.455 175.545 176.094 -0.157 0.000 1.031 108 V CA -0.356 61.875 62.300 -0.115 0.000 0.881 108 V CB 1.227 32.925 31.823 -0.207 0.000 0.982 108 V HN 0.663 nan 8.190 nan 0.000 0.451 109 F N 2.837 122.794 119.950 0.011 0.000 2.382 109 F HA 0.410 4.937 4.527 0.001 0.000 0.361 109 F C 0.623 176.425 175.800 0.004 0.000 1.109 109 F CA -0.281 57.716 58.000 -0.005 0.000 1.031 109 F CB 1.814 40.779 39.000 -0.059 0.000 1.234 109 F HN 0.412 nan 8.300 nan 0.000 0.445 110 S N 3.311 119.136 115.700 0.209 0.000 2.452 110 S HA 0.564 5.035 4.470 0.001 0.000 0.284 110 S C -0.502 174.176 174.600 0.131 0.000 1.171 110 S CA -0.545 57.773 58.200 0.196 0.000 1.064 110 S CB 0.315 63.648 63.200 0.222 0.000 0.967 110 S HN 0.324 nan 8.310 nan 0.000 0.484 111 V N 5.133 125.136 119.914 0.148 0.000 2.432 111 V HA 0.257 4.378 4.120 0.001 0.000 0.275 111 V C 0.296 176.503 176.094 0.188 0.000 1.043 111 V CA -0.768 61.628 62.300 0.160 0.000 0.925 111 V CB 1.425 33.417 31.823 0.282 0.000 0.985 111 V HN 0.851 nan 8.190 nan 0.000 0.466 112 D N 4.600 125.031 120.400 0.053 0.000 2.558 112 D HA 0.180 4.821 4.640 0.001 0.000 0.221 112 D C 0.042 176.321 176.300 -0.035 0.000 1.143 112 D CA -0.362 53.624 54.000 -0.023 0.000 1.010 112 D CB -0.264 40.492 40.800 -0.074 0.000 1.068 112 D HN 0.522 nan 8.370 nan 0.000 0.511 113 Y N -0.073 120.256 120.300 0.048 0.000 2.330 113 Y HA 0.374 4.924 4.550 0.001 0.000 0.341 113 Y C 0.634 176.523 175.900 -0.018 0.000 1.278 113 Y CA -1.047 57.043 58.100 -0.017 0.000 1.453 113 Y CB 0.458 38.883 38.460 -0.058 0.000 1.342 113 Y HN -0.082 nan 8.280 nan 0.000 0.590 114 R N 2.037 122.609 120.500 0.120 0.000 2.442 114 R HA 0.316 4.657 4.340 0.001 0.000 0.291 114 R C -0.829 175.599 176.300 0.214 0.000 1.069 114 R CA -0.212 55.857 56.100 -0.052 0.000 1.022 114 R CB 0.188 30.195 30.300 -0.489 0.000 0.976 114 R HN 0.642 nan 8.270 nan 0.000 0.443 115 L N 2.147 123.506 121.223 0.227 0.000 2.360 115 L HA 0.519 4.859 4.340 0.001 0.000 0.271 115 L C 0.485 177.575 176.870 0.368 0.000 1.057 115 L CA -0.747 54.276 54.840 0.305 0.000 0.803 115 L CB 1.563 43.753 42.059 0.218 0.000 1.207 115 L HN 0.660 nan 8.230 nan 0.000 0.445 116 A N 2.552 125.588 122.820 0.360 0.000 2.264 116 A HA 0.605 4.926 4.320 0.001 0.000 0.304 116 A C -1.966 175.757 177.584 0.231 0.000 1.100 116 A CA -1.380 50.846 52.037 0.314 0.000 0.839 116 A CB 0.311 19.561 19.000 0.416 0.000 1.121 116 A HN 0.600 nan 8.150 nan 0.000 0.496 117 P HA -0.026 nan 4.420 nan 0.000 0.225 117 P C 0.667 178.004 177.300 0.063 0.000 1.156 117 P CA 0.912 64.065 63.100 0.088 0.000 0.787 117 P CB 0.169 31.881 31.700 0.020 0.000 0.802 118 E N -0.769 119.464 120.200 0.055 0.000 2.136 118 E HA -0.182 4.168 4.350 0.001 0.000 0.202 118 E C 0.545 176.994 176.600 -0.252 0.000 1.019 118 E CA 1.248 57.591 56.400 -0.095 0.000 0.819 118 E CB -0.568 29.084 29.700 -0.080 0.000 0.739 118 E HN 0.497 nan 8.360 nan 0.000 0.458 119 H N 0.339 119.470 119.070 0.101 0.000 2.887 119 H HA 0.230 4.787 4.556 0.001 0.000 0.300 119 H C -0.205 175.192 175.328 0.115 0.000 1.038 119 H CA -0.648 55.455 56.048 0.091 0.000 1.352 119 H CB 0.643 30.470 29.762 0.108 0.000 1.473 119 H HN -0.071 nan 8.280 nan 0.000 0.503 120 K N 1.651 122.125 120.400 0.122 0.000 2.180 120 K HA 0.053 4.374 4.320 0.001 0.000 0.251 120 K C 0.437 177.024 176.600 -0.021 0.000 1.014 120 K CA -0.650 55.669 56.287 0.053 0.000 0.913 120 K CB 1.170 33.647 32.500 -0.039 0.000 1.008 120 K HN 0.320 nan 8.250 nan 0.000 0.490 121 F N 4.068 123.740 119.950 -0.463 0.000 2.635 121 F HA -0.026 4.502 4.527 0.002 0.000 0.379 121 F C -1.539 174.069 175.800 -0.319 0.000 1.094 121 F CA -1.195 56.405 58.000 -0.667 0.000 1.300 121 F CB 0.477 38.714 39.000 -1.271 0.000 1.035 121 F HN 0.312 nan 8.300 nan 0.000 0.581 122 P HA 0.230 nan 4.420 nan 0.000 0.257 122 P C 0.231 177.424 177.300 -0.178 0.000 1.737 122 P CA 0.369 63.055 63.100 -0.690 0.000 1.130 122 P CB 0.355 31.557 31.700 -0.831 0.000 1.572 123 A N 1.384 124.177 122.820 -0.045 0.000 1.917 123 A HA -0.129 4.191 4.320 0.001 0.000 0.219 123 A C 2.316 179.919 177.584 0.031 0.000 1.182 123 A CA 2.179 54.234 52.037 0.029 0.000 0.633 123 A CB -1.326 17.744 19.000 0.116 0.000 0.819 123 A HN 0.307 nan 8.150 nan 0.000 0.448 124 A N -0.638 122.247 122.820 0.109 0.000 1.883 124 A HA -0.043 4.278 4.320 0.001 0.000 0.217 124 A C 2.248 179.723 177.584 -0.182 0.000 1.186 124 A CA 1.955 53.990 52.037 -0.002 0.000 0.624 124 A CB -1.014 18.034 19.000 0.080 0.000 0.822 124 A HN 0.455 nan 8.150 nan 0.000 0.444 125 V N 0.099 119.941 119.914 -0.121 0.000 2.343 125 V HA -0.263 3.858 4.120 0.001 0.000 0.247 125 V C 2.373 178.300 176.094 -0.278 0.000 1.051 125 V CA 2.277 64.426 62.300 -0.253 0.000 1.036 125 V CB -0.901 30.765 31.823 -0.262 0.000 0.654 125 V HN 0.645 nan 8.190 nan 0.000 0.451 126 E N -0.234 119.854 120.200 -0.186 0.000 2.150 126 E HA -0.210 4.140 4.350 0.001 0.000 0.193 126 E C 1.934 178.504 176.600 -0.051 0.000 0.985 126 E CA 1.260 57.596 56.400 -0.106 0.000 0.814 126 E CB -0.160 29.520 29.700 -0.034 0.000 0.752 126 E HN 0.571 nan 8.360 nan 0.000 0.466 127 D N 0.561 120.917 120.400 -0.074 0.000 2.097 127 D HA -0.110 4.531 4.640 0.001 0.000 0.197 127 D C 1.937 178.184 176.300 -0.088 0.000 0.984 127 D CA 1.296 55.268 54.000 -0.047 0.000 0.826 127 D CB -0.270 40.529 40.800 -0.003 0.000 0.973 127 D HN 0.142 nan 8.370 nan 0.000 0.460 128 A N 0.061 122.718 122.820 -0.271 0.000 1.865 128 A HA -0.243 4.078 4.320 0.001 0.000 0.217 128 A C 2.262 179.749 177.584 -0.161 0.000 1.191 128 A CA 1.563 53.307 52.037 -0.489 0.000 0.623 128 A CB -1.152 17.233 19.000 -1.025 0.000 0.826 128 A HN 0.367 nan 8.150 nan 0.000 0.444 129 Y N 1.014 121.183 120.300 -0.219 0.000 2.133 129 Y HA -0.183 4.367 4.550 0.001 0.000 0.287 129 Y C 2.003 177.886 175.900 -0.028 0.000 1.134 129 Y CA 1.995 60.021 58.100 -0.123 0.000 1.133 129 Y CB -0.183 38.160 38.460 -0.195 0.000 0.987 129 Y HN 0.355 nan 8.280 nan 0.000 0.502 130 D N 0.316 120.735 120.400 0.031 0.000 2.149 130 D HA -0.225 4.416 4.640 0.001 0.000 0.198 130 D C 2.244 178.545 176.300 0.001 0.000 0.990 130 D CA 1.417 55.430 54.000 0.022 0.000 0.839 130 D CB -0.583 40.269 40.800 0.087 0.000 0.948 130 D HN 0.509 nan 8.370 nan 0.000 0.460 131 A N 1.173 123.998 122.820 0.010 0.000 1.865 131 A HA -0.174 4.147 4.320 0.001 0.000 0.217 131 A C 2.223 179.842 177.584 0.059 0.000 1.191 131 A CA 1.405 53.476 52.037 0.056 0.000 0.623 131 A CB -0.918 18.151 19.000 0.116 0.000 0.826 131 A HN 0.264 nan 8.150 nan 0.000 0.444 132 L N -0.077 121.140 121.223 -0.009 0.000 2.013 132 L HA -0.267 4.074 4.340 0.001 0.000 0.212 132 L C 2.550 179.355 176.870 -0.108 0.000 1.073 132 L CA 2.960 57.758 54.840 -0.069 0.000 0.753 132 L CB -0.886 41.107 42.059 -0.110 0.000 0.890 132 L HN 0.629 nan 8.230 nan 0.000 0.432 133 Q N -1.646 118.025 119.800 -0.215 0.000 2.084 133 Q HA -0.296 4.045 4.340 0.001 0.000 0.202 133 Q C 2.176 178.192 176.000 0.028 0.000 0.978 133 Q CA 2.273 57.986 55.803 -0.150 0.000 0.844 133 Q CB -0.664 27.940 28.738 -0.223 0.000 0.898 133 Q HN 0.672 nan 8.270 nan 0.000 0.426 134 W N 0.781 122.032 121.300 -0.081 0.000 2.338 134 W HA -0.195 4.466 4.660 0.001 0.000 0.304 134 W C 1.574 178.103 176.519 0.017 0.000 1.212 134 W CA 1.776 59.116 57.345 -0.008 0.000 1.264 134 W CB -0.049 29.429 29.460 0.029 0.000 1.142 134 W HN 0.187 nan 8.180 nan 0.000 0.512 135 I N 0.036 120.805 120.570 0.331 0.000 2.233 135 I HA -0.216 3.955 4.170 0.001 0.000 0.243 135 I C 2.580 178.703 176.117 0.011 0.000 1.093 135 I CA 1.249 62.633 61.300 0.141 0.000 1.380 135 I CB -1.116 36.757 38.000 -0.211 0.000 1.067 135 I HN 0.039 nan 8.210 nan 0.000 0.413 136 A N 0.480 123.281 122.820 -0.031 0.000 1.930 136 A HA -0.179 4.142 4.320 0.001 0.000 0.217 136 A C 2.163 179.721 177.584 -0.043 0.000 1.175 136 A CA 1.295 53.314 52.037 -0.029 0.000 0.627 136 A CB -0.539 18.437 19.000 -0.039 0.000 0.815 136 A HN 0.407 nan 8.150 nan 0.000 0.443 137 E N -0.286 119.865 120.200 -0.081 0.000 2.209 137 E HA -0.172 4.179 4.350 0.001 0.000 0.196 137 E C 0.893 177.396 176.600 -0.162 0.000 0.993 137 E CA 0.923 57.249 56.400 -0.123 0.000 0.819 137 E CB -0.102 29.495 29.700 -0.172 0.000 0.745 137 E HN 0.572 nan 8.360 nan 0.000 0.477 138 R N -0.316 120.083 120.500 -0.169 0.000 2.696 138 R HA 0.334 4.675 4.340 0.001 0.000 0.355 138 R C 1.347 177.606 176.300 -0.068 0.000 1.138 138 R CA 0.136 56.105 56.100 -0.217 0.000 1.059 138 R CB 0.648 30.690 30.300 -0.429 0.000 1.380 138 R HN -0.006 nan 8.270 nan 0.000 0.578 139 A N 1.536 124.362 122.820 0.011 0.000 1.948 139 A HA -0.215 4.106 4.320 0.001 0.000 0.220 139 A C 2.345 179.953 177.584 0.041 0.000 1.177 139 A CA 2.050 54.144 52.037 0.095 0.000 0.636 139 A CB -0.300 18.735 19.000 0.059 0.000 0.815 139 A HN 0.452 nan 8.150 nan 0.000 0.449 140 A N 0.069 122.842 122.820 -0.077 0.000 1.930 140 A HA -0.131 4.190 4.320 0.001 0.000 0.217 140 A C 1.591 179.011 177.584 -0.273 0.000 1.175 140 A CA 1.834 53.778 52.037 -0.155 0.000 0.627 140 A CB -0.569 18.336 19.000 -0.158 0.000 0.815 140 A HN 0.486 nan 8.150 nan 0.000 0.443 141 D N -1.381 118.820 120.400 -0.331 0.000 2.312 141 D HA 0.003 4.644 4.640 0.001 0.000 0.211 141 D C 0.383 176.420 176.300 -0.438 0.000 0.964 141 D CA 0.782 54.490 54.000 -0.486 0.000 0.877 141 D CB -0.152 40.231 40.800 -0.696 0.000 0.924 141 D HN 0.494 nan 8.370 nan 0.000 0.515 142 F N -0.798 119.212 119.950 0.100 0.000 2.683 142 F HA 0.210 4.738 4.527 0.001 0.000 0.306 142 F C -0.188 175.927 175.800 0.525 0.000 1.102 142 F CA -0.669 57.543 58.000 0.353 0.000 1.244 142 F CB -0.676 38.558 39.000 0.390 0.000 1.029 142 F HN -0.142 nan 8.300 nan 0.000 0.545 143 H N 0.174 119.399 119.070 0.258 0.000 2.591 143 H HA -0.158 4.399 4.556 0.001 0.000 0.325 143 H C -0.537 174.925 175.328 0.223 0.000 1.096 143 H CA 0.062 56.202 56.048 0.154 0.000 1.108 143 H CB -1.868 27.937 29.762 0.072 0.000 1.590 143 H HN 0.213 nan 8.280 nan 0.000 0.399 144 L N 0.394 121.788 121.223 0.286 0.000 2.334 144 L HA 0.353 4.694 4.340 0.001 0.000 0.273 144 L C 0.644 177.601 176.870 0.144 0.000 1.013 144 L CA -0.962 54.041 54.840 0.272 0.000 0.816 144 L CB 1.451 43.683 42.059 0.288 0.000 1.278 144 L HN 0.209 nan 8.230 nan 0.000 0.431 145 D N 3.188 123.668 120.400 0.134 0.000 2.441 145 D HA 0.204 4.844 4.640 0.001 0.000 0.221 145 D C -1.750 174.597 176.300 0.079 0.000 1.156 145 D CA -2.097 51.950 54.000 0.080 0.000 0.896 145 D CB 1.447 42.288 40.800 0.069 0.000 1.028 145 D HN 0.140 nan 8.370 nan 0.000 0.509 146 P HA -0.169 nan 4.420 nan 0.000 0.218 146 P C 0.679 178.008 177.300 0.049 0.000 1.147 146 P CA 1.244 64.374 63.100 0.050 0.000 0.827 146 P CB 0.276 31.994 31.700 0.030 0.000 0.778 147 A N -1.337 121.510 122.820 0.046 0.000 2.251 147 A HA 0.072 4.393 4.320 0.001 0.000 0.209 147 A C 1.436 179.052 177.584 0.053 0.000 1.187 147 A CA 0.358 52.422 52.037 0.045 0.000 0.823 147 A CB -0.287 18.734 19.000 0.034 0.000 0.846 147 A HN 0.077 nan 8.150 nan 0.000 0.486 148 R N -0.092 120.446 120.500 0.063 0.000 2.776 148 R HA 0.387 4.728 4.340 0.001 0.000 0.391 148 R C -1.199 175.156 176.300 0.091 0.000 1.116 148 R CA -0.044 56.096 56.100 0.067 0.000 1.056 148 R CB 0.342 30.676 30.300 0.057 0.000 1.369 148 R HN 0.339 nan 8.270 nan 0.000 0.590 149 I N 1.267 121.893 120.570 0.094 0.000 2.330 149 I HA 0.375 4.545 4.170 0.001 0.000 0.289 149 I C 0.259 176.442 176.117 0.111 0.000 1.001 149 I CA -0.478 60.883 61.300 0.101 0.000 1.193 149 I CB 1.652 39.696 38.000 0.073 0.000 1.345 149 I HN 0.121 nan 8.210 nan 0.000 0.461 150 A N 6.384 129.285 122.820 0.134 0.000 2.309 150 A HA 0.932 5.252 4.320 0.001 0.000 0.317 150 A C -0.562 177.087 177.584 0.109 0.000 1.134 150 A CA -0.549 51.590 52.037 0.171 0.000 0.866 150 A CB 1.685 20.856 19.000 0.285 0.000 1.329 150 A HN 0.549 nan 8.150 nan 0.000 0.477 151 V N -2.575 117.392 119.914 0.089 0.000 2.876 151 V HA 1.009 5.129 4.120 0.001 0.000 0.312 151 V C -0.020 176.072 176.094 -0.003 0.000 1.085 151 V CA 0.147 62.457 62.300 0.017 0.000 0.945 151 V CB 1.204 33.064 31.823 0.062 0.000 1.017 151 V HN 1.907 nan 8.190 nan 0.000 0.428 152 G N 0.132 108.884 108.800 -0.080 0.000 2.600 152 G HA2 0.938 4.898 3.960 0.001 0.000 0.293 152 G HA3 0.938 4.898 3.960 0.001 0.000 0.293 152 G C -0.526 174.173 174.900 -0.335 0.000 1.408 152 G CA -0.119 44.928 45.100 -0.088 0.000 0.782 152 G HN 1.889 nan 8.290 nan 0.000 0.482 153 G N -0.499 108.071 108.800 -0.384 0.000 2.355 153 G HA2 0.552 4.513 3.960 0.001 0.000 0.296 153 G HA3 0.552 4.513 3.960 0.001 0.000 0.296 153 G C -2.053 172.614 174.900 -0.388 0.000 1.507 153 G CA -0.132 44.543 45.100 -0.708 0.000 0.823 153 G HN 1.012 nan 8.290 nan 0.000 0.569 154 D N -0.183 120.010 120.400 -0.345 0.000 2.256 154 D HA 0.668 5.308 4.640 0.001 0.000 0.246 154 D C 0.757 176.969 176.300 -0.146 0.000 1.042 154 D CA 0.332 54.177 54.000 -0.258 0.000 0.841 154 D CB 1.845 42.562 40.800 -0.139 0.000 1.223 154 D HN 0.890 nan 8.370 nan 0.000 0.470 155 S N 1.687 117.370 115.700 -0.029 0.000 4.139 155 S HA -0.384 4.087 4.470 0.001 0.000 0.603 155 S C 1.690 176.142 174.600 -0.246 0.000 1.897 155 S CA 2.088 60.319 58.200 0.052 0.000 4.241 155 S CB -1.603 61.673 63.200 0.127 0.000 0.221 155 S HN 1.157 nan 8.310 nan 0.000 0.488 156 A N 0.966 123.468 122.820 -0.530 0.000 2.019 156 A HA 0.209 4.529 4.320 0.001 0.000 0.219 156 A C 2.350 179.577 177.584 -0.594 0.000 1.164 156 A CA 2.233 53.671 52.037 -0.998 0.000 0.644 156 A CB -1.365 16.553 19.000 -1.803 0.000 0.805 156 A HN 1.496 nan 8.150 nan 0.000 0.449 157 G N -0.737 107.804 108.800 -0.432 0.000 2.448 157 G HA2 0.128 4.088 3.960 0.001 0.000 0.218 157 G HA3 0.128 4.088 3.960 0.001 0.000 0.218 157 G C 1.411 176.152 174.900 -0.265 0.000 1.135 157 G CA 1.064 45.954 45.100 -0.350 0.000 0.784 157 G HN 0.625 nan 8.290 nan 0.000 0.543 158 G N 0.969 109.618 108.800 -0.250 0.000 2.402 158 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 158 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 158 G C 1.673 176.471 174.900 -0.170 0.000 1.162 158 G CA 1.072 46.056 45.100 -0.193 0.000 0.777 158 G HN 0.467 nan 8.290 nan 0.000 0.539 159 N N 1.045 119.644 118.700 -0.168 0.000 2.018 159 N HA -0.121 4.620 4.740 0.001 0.000 0.196 159 N C 2.361 177.803 175.510 -0.114 0.000 1.043 159 N CA 1.453 54.439 53.050 -0.108 0.000 0.856 159 N CB -0.409 38.132 38.487 0.090 0.000 1.042 159 N HN 0.343 nan 8.380 nan 0.000 0.423 160 L N 0.757 121.885 121.223 -0.157 0.000 2.081 160 L HA -0.171 4.169 4.340 0.001 0.000 0.212 160 L C 2.772 179.481 176.870 -0.269 0.000 1.080 160 L CA 1.510 56.163 54.840 -0.313 0.000 0.754 160 L CB -0.615 41.044 42.059 -0.667 0.000 0.893 160 L HN 0.242 nan 8.230 nan 0.000 0.433 161 A N -0.138 122.622 122.820 -0.100 0.000 1.930 161 A HA -0.068 4.253 4.320 0.001 0.000 0.217 161 A C 2.545 180.111 177.584 -0.031 0.000 1.175 161 A CA 1.528 53.587 52.037 0.037 0.000 0.627 161 A CB -0.559 18.472 19.000 0.052 0.000 0.815 161 A HN 0.392 nan 8.150 nan 0.000 0.443 162 A N -0.565 122.204 122.820 -0.084 0.000 1.873 162 A HA 0.026 4.347 4.320 0.001 0.000 0.215 162 A C 2.211 179.746 177.584 -0.082 0.000 1.186 162 A CA 1.694 53.691 52.037 -0.067 0.000 0.616 162 A CB -0.930 17.938 19.000 -0.221 0.000 0.823 162 A HN 0.355 nan 8.150 nan 0.000 0.442 163 V N -0.224 119.609 119.914 -0.135 0.000 2.343 163 V HA -0.216 3.905 4.120 0.001 0.000 0.247 163 V C 2.731 178.696 176.094 -0.214 0.000 1.051 163 V CA 2.450 64.641 62.300 -0.181 0.000 1.036 163 V CB -1.124 30.587 31.823 -0.186 0.000 0.654 163 V HN 0.602 nan 8.190 nan 0.000 0.451 164 T N -0.552 113.907 114.554 -0.157 0.000 2.788 164 T HA -0.171 4.180 4.350 0.001 0.000 0.268 164 T C 2.154 176.859 174.700 0.009 0.000 1.044 164 T CA 1.724 63.792 62.100 -0.053 0.000 1.139 164 T CB -0.222 68.650 68.868 0.008 0.000 0.867 164 T HN 0.476 nan 8.240 nan 0.000 0.454 165 S N 0.997 116.690 115.700 -0.011 0.000 2.370 165 S HA -0.034 4.437 4.470 0.001 0.000 0.226 165 S C 1.987 176.565 174.600 -0.037 0.000 1.033 165 S CA 0.960 59.164 58.200 0.006 0.000 1.011 165 S CB -0.380 62.828 63.200 0.013 0.000 0.852 165 S HN 0.446 nan 8.310 nan 0.000 0.457 166 I N 1.086 121.580 120.570 -0.126 0.000 2.252 166 I HA -0.172 3.999 4.170 0.001 0.000 0.245 166 I C 2.056 178.045 176.117 -0.214 0.000 1.102 166 I CA 1.024 62.174 61.300 -0.250 0.000 1.385 166 I CB -0.365 37.343 38.000 -0.486 0.000 1.064 166 I HN 0.232 nan 8.210 nan 0.000 0.414 167 L N 0.564 121.646 121.223 -0.235 0.000 2.017 167 L HA -0.201 4.140 4.340 0.001 0.000 0.208 167 L C 2.912 179.687 176.870 -0.158 0.000 1.073 167 L CA 1.384 56.045 54.840 -0.299 0.000 0.745 167 L CB -0.817 40.876 42.059 -0.609 0.000 0.894 167 L HN 0.235 nan 8.230 nan 0.000 0.432 168 A N -0.073 122.783 122.820 0.060 0.000 1.948 168 A HA -0.294 4.027 4.320 0.001 0.000 0.220 168 A C 2.418 180.055 177.584 0.088 0.000 1.177 168 A CA 2.180 54.345 52.037 0.215 0.000 0.636 168 A CB -0.522 18.605 19.000 0.212 0.000 0.815 168 A HN 0.348 nan 8.150 nan 0.000 0.449 169 K N -0.460 119.960 120.400 0.034 0.000 2.103 169 K HA -0.139 4.182 4.320 0.001 0.000 0.204 169 K C 1.934 178.561 176.600 0.044 0.000 1.052 169 K CA 1.387 57.697 56.287 0.039 0.000 0.945 169 K CB -0.142 32.376 32.500 0.030 0.000 0.722 169 K HN 0.674 nan 8.250 nan 0.000 0.443 170 E N 0.332 120.547 120.200 0.025 0.000 2.031 170 E HA -0.170 4.181 4.350 0.001 0.000 0.193 170 E C 1.654 178.274 176.600 0.033 0.000 0.994 170 E CA 1.128 57.557 56.400 0.049 0.000 0.800 170 E CB -0.027 29.704 29.700 0.053 0.000 0.752 170 E HN 0.269 nan 8.360 nan 0.000 0.447 171 R N 0.351 120.853 120.500 0.004 0.000 2.328 171 R HA 0.100 4.441 4.340 0.001 0.000 0.206 171 R C 0.677 177.016 176.300 0.064 0.000 0.990 171 R CA 0.400 56.515 56.100 0.025 0.000 1.085 171 R CB -0.029 30.266 30.300 -0.009 0.000 0.998 171 R HN 0.174 nan 8.270 nan 0.000 0.484 172 G N 1.039 109.877 108.800 0.063 0.000 2.359 172 G HA2 -0.123 3.838 3.960 0.001 0.000 0.298 172 G HA3 -0.123 3.838 3.960 0.001 0.000 0.298 172 G C 0.375 175.322 174.900 0.078 0.000 1.030 172 G CA 0.211 45.350 45.100 0.065 0.000 1.149 172 G HN 0.775 nan 8.290 nan 0.000 0.512 173 G N -0.517 108.342 108.800 0.099 0.000 2.479 173 G HA2 0.395 4.356 3.960 0.001 0.000 0.686 173 G HA3 0.395 4.356 3.960 0.001 0.000 0.686 173 G C -2.142 172.847 174.900 0.148 0.000 1.295 173 G CA -0.131 45.028 45.100 0.099 0.000 0.922 173 G HN 0.932 nan 8.290 nan 0.000 0.582 174 P HA 0.458 nan 4.420 nan 0.000 0.270 174 P C 0.350 177.679 177.300 0.048 0.000 1.223 174 P CA 0.636 63.758 63.100 0.036 0.000 0.785 174 P CB 0.633 32.325 31.700 -0.012 0.000 0.923 175 A N 3.269 126.116 122.820 0.044 0.000 2.522 175 A HA 0.238 4.558 4.320 0.001 0.000 0.256 175 A C 0.360 177.979 177.584 0.058 0.000 1.086 175 A CA -0.026 52.042 52.037 0.052 0.000 0.763 175 A CB -0.882 18.147 19.000 0.047 0.000 1.024 175 A HN 0.478 nan 8.150 nan 0.000 0.502 176 L N 2.842 124.107 121.223 0.070 0.000 2.296 176 L HA 0.451 4.791 4.340 0.001 0.000 0.286 176 L C 1.273 178.207 176.870 0.107 0.000 1.023 176 L CA -0.444 54.446 54.840 0.083 0.000 0.812 176 L CB 1.696 43.804 42.059 0.080 0.000 1.223 176 L HN 0.837 nan 8.230 nan 0.000 0.421 177 A N 3.793 126.691 122.820 0.130 0.000 2.021 177 A HA 0.152 4.473 4.320 0.001 0.000 0.216 177 A C 0.211 177.961 177.584 0.277 0.000 1.163 177 A CA 0.969 53.099 52.037 0.154 0.000 0.676 177 A CB 0.235 19.306 19.000 0.118 0.000 0.818 177 A HN 0.562 nan 8.150 nan 0.000 0.453 178 F N -1.743 118.239 119.950 0.053 0.000 2.741 178 F HA 0.479 5.007 4.527 0.001 0.000 0.311 178 F C -1.743 174.098 175.800 0.069 0.000 1.149 178 F CA -0.965 57.073 58.000 0.062 0.000 0.930 178 F CB 1.112 40.148 39.000 0.061 0.000 1.312 178 F HN 0.037 nan 8.300 nan 0.000 0.450 179 Q N 3.502 122.937 119.800 -0.608 0.000 2.309 179 Q HA 0.552 4.893 4.340 0.001 0.000 0.270 179 Q C -1.820 173.736 176.000 -0.740 0.000 1.023 179 Q CA -0.956 54.570 55.803 -0.462 0.000 0.758 179 Q CB 2.853 31.439 28.738 -0.254 0.000 1.247 179 Q HN 0.548 nan 8.270 nan 0.000 0.455 180 L N 4.644 125.678 121.223 -0.315 0.000 2.301 180 L HA 0.422 4.763 4.340 0.001 0.000 0.278 180 L C -1.644 175.194 176.870 -0.054 0.000 1.022 180 L CA -0.175 54.602 54.840 -0.105 0.000 0.854 180 L CB 0.642 42.774 42.059 0.122 0.000 1.226 180 L HN 0.548 nan 8.230 nan 0.000 0.429 181 L N 6.741 127.931 121.223 -0.056 0.000 2.295 181 L HA 0.481 4.822 4.340 0.001 0.000 0.281 181 L C -0.447 176.359 176.870 -0.107 0.000 1.018 181 L CA -0.477 54.311 54.840 -0.087 0.000 0.841 181 L CB 1.170 43.185 42.059 -0.073 0.000 1.218 181 L HN 0.506 nan 8.230 nan 0.000 0.424 182 I N 4.524 124.961 120.570 -0.222 0.000 2.312 182 I HA 0.096 4.266 4.170 0.001 0.000 0.291 182 I C -0.152 175.574 176.117 -0.653 0.000 1.031 182 I CA -0.821 60.183 61.300 -0.494 0.000 1.293 182 I CB 0.351 37.944 38.000 -0.679 0.000 1.403 182 I HN 0.584 nan 8.210 nan 0.000 0.484 183 Y N 5.016 125.279 120.300 -0.063 0.000 2.980 183 Y HA -0.184 4.367 4.550 0.002 0.000 0.214 183 Y C -2.390 173.523 175.900 0.021 0.000 1.147 183 Y CA -1.259 56.840 58.100 -0.003 0.000 0.827 183 Y CB -2.193 36.244 38.460 -0.038 0.000 1.149 183 Y HN 0.405 nan 8.280 nan 0.000 0.449 184 P HA 0.173 nan 4.420 nan 0.000 0.277 184 P C -0.094 177.217 177.300 0.018 0.000 1.240 184 P CA -0.400 62.700 63.100 -0.000 0.000 0.798 184 P CB 2.068 33.713 31.700 -0.091 0.000 0.979 185 S N 1.038 116.714 115.700 -0.041 0.000 3.489 185 S HA 0.180 4.650 4.470 0.001 0.000 0.227 185 S C 1.051 175.596 174.600 -0.093 0.000 1.360 185 S CA -0.403 57.782 58.200 -0.026 0.000 0.934 185 S CB -1.292 61.877 63.200 -0.053 0.000 1.410 185 S HN 0.487 nan 8.310 nan 0.000 0.483 186 T N 0.292 114.759 114.554 -0.144 0.000 3.129 186 T HA 0.495 4.846 4.350 0.001 0.000 0.251 186 T C 1.192 175.769 174.700 -0.204 0.000 1.117 186 T CA 0.139 62.059 62.100 -0.301 0.000 1.034 186 T CB -0.418 68.082 68.868 -0.613 0.000 0.968 186 T HN 1.121 nan 8.240 nan 0.000 0.526 187 G N 1.287 110.021 108.800 -0.110 0.000 2.728 187 G HA2 0.218 4.179 3.960 0.001 0.000 0.294 187 G HA3 0.218 4.179 3.960 0.001 0.000 0.294 187 G C -0.731 174.239 174.900 0.117 0.000 1.342 187 G CA -0.279 44.734 45.100 -0.145 0.000 0.866 187 G HN 1.408 nan 8.290 nan 0.000 0.534 188 Y N -3.559 116.758 120.300 0.028 0.000 2.932 188 Y HA 0.588 5.138 4.550 0.001 0.000 0.384 188 Y C -1.009 174.941 175.900 0.084 0.000 1.193 188 Y CA -0.686 57.453 58.100 0.066 0.000 1.161 188 Y CB 0.370 38.868 38.460 0.064 0.000 1.500 188 Y HN 0.795 nan 8.280 nan 0.000 0.463 189 D N 2.492 123.054 120.400 0.270 0.000 2.336 189 D HA 0.368 5.009 4.640 0.001 0.000 0.249 189 D C -1.936 174.547 176.300 0.306 0.000 1.213 189 D CA -2.468 51.651 54.000 0.197 0.000 0.870 189 D CB 1.482 42.420 40.800 0.230 0.000 1.076 189 D HN 0.336 nan 8.370 nan 0.000 0.483 190 P HA -0.108 nan 4.420 nan 0.000 0.219 190 P C 0.798 178.183 177.300 0.142 0.000 1.146 190 P CA 1.034 64.271 63.100 0.228 0.000 0.808 190 P CB 0.234 31.981 31.700 0.079 0.000 0.779 191 A N -1.478 121.377 122.820 0.058 0.000 2.014 191 A HA -0.104 4.217 4.320 0.001 0.000 0.218 191 A C 0.558 177.897 177.584 -0.408 0.000 1.163 191 A CA 1.178 53.131 52.037 -0.140 0.000 0.652 191 A CB -1.049 17.877 19.000 -0.122 0.000 0.808 191 A HN 0.273 nan 8.150 nan 0.000 0.449 192 H N -0.522 118.616 119.070 0.113 0.000 2.379 192 H HA 0.280 4.836 4.556 0.001 0.000 0.229 192 H C -2.790 172.598 175.328 0.101 0.000 1.423 192 H CA -1.606 54.495 56.048 0.087 0.000 1.375 192 H CB 0.514 30.318 29.762 0.070 0.000 1.592 192 H HN 0.296 nan 8.280 nan 0.000 0.507 193 P HA 0.116 nan 4.420 nan 0.000 0.275 193 P C -2.375 174.862 177.300 -0.105 0.000 1.227 193 P CA -1.262 61.805 63.100 -0.056 0.000 0.781 193 P CB 1.225 32.855 31.700 -0.115 0.000 0.906 194 P HA 0.018 nan 4.420 nan 0.000 0.270 194 P C 0.837 178.074 177.300 -0.105 0.000 1.223 194 P CA -0.150 62.883 63.100 -0.112 0.000 0.785 194 P CB 0.433 32.063 31.700 -0.117 0.000 0.923 195 A N 1.967 124.752 122.820 -0.057 0.000 1.940 195 A HA -0.195 4.126 4.320 0.001 0.000 0.219 195 A C 2.294 179.847 177.584 -0.051 0.000 1.176 195 A CA 2.283 54.294 52.037 -0.043 0.000 0.631 195 A CB -1.655 17.329 19.000 -0.027 0.000 0.814 195 A HN 0.684 nan 8.150 nan 0.000 0.446 196 S N -0.031 115.631 115.700 -0.063 0.000 2.419 196 S HA -0.153 4.318 4.470 0.001 0.000 0.235 196 S C 1.794 176.361 174.600 -0.056 0.000 1.019 196 S CA 1.328 59.492 58.200 -0.059 0.000 0.982 196 S CB -0.587 62.579 63.200 -0.057 0.000 0.789 196 S HN 0.359 nan 8.310 nan 0.000 0.490 197 I N 2.419 122.933 120.570 -0.095 0.000 2.127 197 I HA -0.148 4.023 4.170 0.001 0.000 0.241 197 I C 2.888 178.986 176.117 -0.031 0.000 1.075 197 I CA 1.936 63.180 61.300 -0.092 0.000 1.334 197 I CB -1.378 36.508 38.000 -0.189 0.000 1.040 197 I HN 0.556 nan 8.210 nan 0.000 0.405 198 E N 0.887 121.070 120.200 -0.028 0.000 2.072 198 E HA -0.190 4.161 4.350 0.001 0.000 0.190 198 E C 2.006 178.622 176.600 0.027 0.000 0.982 198 E CA 0.817 57.219 56.400 0.004 0.000 0.803 198 E CB 0.115 29.815 29.700 0.001 0.000 0.755 198 E HN 0.469 nan 8.360 nan 0.000 0.453 199 E N 0.412 120.621 120.200 0.016 0.000 2.049 199 E HA -0.171 4.179 4.350 0.001 0.000 0.198 199 E C 0.893 177.544 176.600 0.085 0.000 1.007 199 E CA 1.091 57.511 56.400 0.033 0.000 0.809 199 E CB -0.067 29.629 29.700 -0.008 0.000 0.749 199 E HN 0.247 nan 8.360 nan 0.000 0.450 200 N N -0.116 118.629 118.700 0.076 0.000 2.380 200 N HA 0.186 4.927 4.740 0.001 0.000 0.255 200 N C 0.575 176.218 175.510 0.223 0.000 1.158 200 N CA 0.249 53.404 53.050 0.175 0.000 0.878 200 N CB 0.993 39.493 38.487 0.023 0.000 1.138 200 N HN 0.072 nan 8.380 nan 0.000 0.509 201 A N 0.380 123.290 122.820 0.150 0.000 1.940 201 A HA -0.127 4.194 4.320 0.001 0.000 0.219 201 A C 1.019 178.673 177.584 0.117 0.000 1.176 201 A CA 1.451 53.552 52.037 0.106 0.000 0.631 201 A CB 0.146 19.187 19.000 0.069 0.000 0.814 201 A HN 0.143 nan 8.150 nan 0.000 0.446 202 E N -3.823 116.455 120.200 0.130 0.000 2.378 202 E HA 0.462 4.813 4.350 0.001 0.000 0.265 202 E C 0.702 177.255 176.600 -0.079 0.000 0.932 202 E CA -0.140 56.290 56.400 0.050 0.000 0.795 202 E CB 0.943 30.650 29.700 0.013 0.000 1.296 202 E HN 0.648 nan 8.360 nan 0.000 0.438 203 G N 0.367 109.071 108.800 -0.160 0.000 2.196 203 G HA2 -0.331 3.630 3.960 0.001 0.000 0.268 203 G HA3 -0.331 3.630 3.960 0.001 0.000 0.268 203 G C 0.144 174.744 174.900 -0.500 0.000 0.975 203 G CA 0.897 45.772 45.100 -0.374 0.000 0.648 203 G HN 0.425 nan 8.290 nan 0.000 0.538 204 Y N -0.811 119.524 120.300 0.058 0.000 2.764 204 Y HA 0.481 5.032 4.550 0.001 0.000 0.350 204 Y C 1.374 177.332 175.900 0.097 0.000 0.982 204 Y CA -0.335 57.808 58.100 0.071 0.000 1.431 204 Y CB 0.264 38.796 38.460 0.120 0.000 1.326 204 Y HN 0.327 nan 8.280 nan 0.000 0.550 205 L N -0.904 120.419 121.223 0.167 0.000 3.542 205 L HA -0.348 3.993 4.340 0.001 0.000 0.060 205 L C -0.327 176.663 176.870 0.200 0.000 4.389 205 L CA 1.683 56.635 54.840 0.186 0.000 0.557 205 L CB -1.056 41.150 42.059 0.244 0.000 3.528 205 L HN 0.347 nan 8.230 nan 0.000 0.847 206 L N 1.896 123.249 121.223 0.217 0.000 2.315 206 L HA 0.554 4.895 4.340 0.001 0.000 0.283 206 L C 0.484 177.417 176.870 0.105 0.000 1.089 206 L CA 1.059 55.988 54.840 0.148 0.000 0.833 206 L CB 0.601 42.676 42.059 0.027 0.000 1.170 206 L HN 0.594 nan 8.230 nan 0.000 0.442 207 T N 0.879 115.472 114.554 0.065 0.000 2.949 207 T HA 0.562 4.913 4.350 0.001 0.000 0.287 207 T C 1.139 175.828 174.700 -0.018 0.000 1.034 207 T CA -0.282 61.846 62.100 0.046 0.000 1.018 207 T CB 1.357 70.262 68.868 0.061 0.000 1.135 207 T HN 0.545 nan 8.240 nan 0.000 0.532 208 G N 0.191 108.991 108.800 -0.001 0.000 2.418 208 G HA2 0.240 4.201 3.960 0.001 0.000 0.217 208 G HA3 0.240 4.201 3.960 0.001 0.000 0.217 208 G C 0.865 175.702 174.900 -0.106 0.000 1.158 208 G CA 0.349 45.437 45.100 -0.019 0.000 0.771 208 G HN 1.094 nan 8.290 nan 0.000 0.545 213 W N 0.567 121.689 121.300 -0.297 0.000 2.338 213 W HA -0.171 4.489 4.660 0.001 0.000 0.304 213 W C 2.021 178.524 176.519 -0.026 0.000 1.212 213 W CA 2.635 59.837 57.345 -0.238 0.000 1.264 213 W CB -0.282 28.897 29.460 -0.469 0.000 1.142 213 W HN 0.213 nan 8.180 nan 0.000 0.512 214 F N 0.112 120.171 119.950 0.180 0.000 2.084 214 F HA -0.203 4.325 4.527 0.002 0.000 0.296 214 F C 2.614 178.521 175.800 0.179 0.000 1.111 214 F CA 1.426 59.547 58.000 0.202 0.000 1.224 214 F CB -0.679 38.521 39.000 0.334 0.000 0.991 214 F HN -0.301 nan 8.300 nan 0.000 0.471 215 R N 0.157 120.897 120.500 0.401 0.000 2.119 215 R HA -0.260 4.081 4.340 0.001 0.000 0.246 215 R C 1.637 177.938 176.300 0.002 0.000 1.146 215 R CA 2.159 58.384 56.100 0.208 0.000 0.962 215 R CB -0.676 29.711 30.300 0.144 0.000 0.863 215 R HN 0.296 nan 8.270 nan 0.000 0.442 216 D N -0.213 120.155 120.400 -0.053 0.000 2.103 216 D HA -0.123 4.518 4.640 0.001 0.000 0.199 216 D C 1.975 178.161 176.300 -0.189 0.000 0.978 216 D CA 0.949 54.856 54.000 -0.156 0.000 0.829 216 D CB 0.205 40.882 40.800 -0.206 0.000 0.981 216 D HN 0.081 nan 8.370 nan 0.000 0.464 217 Q N -0.799 118.845 119.800 -0.261 0.000 2.167 217 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 217 Q C 1.821 177.833 176.000 0.021 0.000 0.970 217 Q CA 0.869 56.542 55.803 -0.217 0.000 0.855 217 Q CB -0.526 27.973 28.738 -0.399 0.000 0.911 217 Q HN 0.496 nan 8.270 nan 0.000 0.438 218 Y N 0.710 120.967 120.300 -0.071 0.000 2.176 218 Y HA 0.072 4.622 4.550 0.001 0.000 0.291 218 Y C 0.842 176.641 175.900 -0.168 0.000 1.122 218 Y CA 0.365 58.427 58.100 -0.064 0.000 1.128 218 Y CB 0.018 38.446 38.460 -0.053 0.000 1.005 218 Y HN -0.085 nan 8.280 nan 0.000 0.509 219 L N 1.023 122.041 121.223 -0.342 0.000 2.421 219 L HA 0.164 4.505 4.340 0.001 0.000 0.263 219 L C 1.109 177.802 176.870 -0.295 0.000 1.122 219 L CA -0.407 54.120 54.840 -0.522 0.000 0.804 219 L CB 0.642 42.259 42.059 -0.736 0.000 1.150 219 L HN 0.172 nan 8.230 nan 0.000 0.457 220 N N 0.016 118.568 118.700 -0.248 0.000 2.305 220 N HA -0.006 4.734 4.740 0.001 0.000 0.179 220 N C 0.196 175.613 175.510 -0.155 0.000 1.019 220 N CA 0.622 53.577 53.050 -0.159 0.000 0.869 220 N CB 0.440 38.859 38.487 -0.113 0.000 1.000 220 N HN 0.708 nan 8.380 nan 0.000 0.431 221 S N -0.759 114.830 115.700 -0.185 0.000 2.618 221 S HA 0.345 4.816 4.470 0.001 0.000 0.277 221 S C 0.567 175.057 174.600 -0.184 0.000 1.138 221 S CA -0.776 57.332 58.200 -0.154 0.000 0.844 221 S CB 1.877 65.011 63.200 -0.111 0.000 1.127 221 S HN -0.020 nan 8.310 nan 0.000 0.474 222 L N 1.371 122.511 121.223 -0.138 0.000 2.083 222 L HA 0.031 4.372 4.340 0.001 0.000 0.209 222 L C 2.485 179.279 176.870 -0.126 0.000 1.083 222 L CA 2.327 57.089 54.840 -0.129 0.000 0.752 222 L CB -0.675 41.332 42.059 -0.086 0.000 0.899 222 L HN 1.022 nan 8.230 nan 0.000 0.433 223 E N -0.480 119.658 120.200 -0.103 0.000 2.204 223 E HA -0.278 4.073 4.350 0.001 0.000 0.195 223 E C 1.837 178.383 176.600 -0.090 0.000 0.990 223 E CA 1.282 57.635 56.400 -0.078 0.000 0.821 223 E CB -0.084 29.582 29.700 -0.058 0.000 0.750 223 E HN 0.658 nan 8.360 nan 0.000 0.477 224 E N 0.186 120.290 120.200 -0.161 0.000 2.338 224 E HA -0.118 4.232 4.350 0.001 0.000 0.197 224 E C 1.975 178.383 176.600 -0.320 0.000 1.007 224 E CA 0.244 56.499 56.400 -0.242 0.000 0.849 224 E CB 0.032 29.468 29.700 -0.441 0.000 0.774 224 E HN 0.371 nan 8.360 nan 0.000 0.506 225 L N 0.431 121.495 121.223 -0.265 0.000 2.187 225 L HA -0.155 4.186 4.340 0.001 0.000 0.213 225 L C 2.266 179.159 176.870 0.038 0.000 1.100 225 L CA 1.514 56.258 54.840 -0.160 0.000 0.765 225 L CB -0.392 41.601 42.059 -0.110 0.000 0.904 225 L HN 0.278 nan 8.230 nan 0.000 0.437 226 T N -5.607 108.957 114.554 0.017 0.000 3.129 226 T HA 0.030 4.381 4.350 0.001 0.000 0.267 226 T C 0.615 175.372 174.700 0.094 0.000 1.018 226 T CA -0.475 61.655 62.100 0.050 0.000 0.903 226 T CB -0.297 68.580 68.868 0.015 0.000 1.067 226 T HN 0.111 nan 8.240 nan 0.000 0.549 227 H N 3.497 122.579 119.070 0.020 0.000 2.722 227 H HA 0.209 4.766 4.556 0.001 0.000 0.328 227 H C -1.541 173.887 175.328 0.166 0.000 1.067 227 H CA -1.918 54.166 56.048 0.060 0.000 1.447 227 H CB 1.882 31.674 29.762 0.049 0.000 1.469 227 H HN 0.010 nan 8.280 nan 0.000 0.544 228 P HA -0.201 nan 4.420 nan 0.000 0.216 228 P C 1.173 178.839 177.300 0.611 0.000 1.153 228 P CA 1.249 64.622 63.100 0.456 0.000 0.858 228 P CB -0.110 31.887 31.700 0.495 0.000 0.789 229 W N -1.333 120.311 121.300 0.574 0.000 2.632 229 W HA -0.016 4.645 4.660 0.001 0.000 0.248 229 W C 2.136 178.839 176.519 0.306 0.000 1.259 229 W CA 0.378 57.934 57.345 0.353 0.000 1.288 229 W CB -1.355 28.268 29.460 0.272 0.000 1.136 229 W HN 0.010 nan 8.180 nan 0.000 0.640 230 F N -1.223 118.842 119.950 0.193 0.000 2.667 230 F HA 0.277 4.805 4.527 0.001 0.000 0.288 230 F C 0.792 176.560 175.800 -0.054 0.000 1.086 230 F CA 0.406 58.315 58.000 -0.152 0.000 1.297 230 F CB 0.001 38.636 39.000 -0.609 0.000 1.059 230 F HN -0.437 nan 8.300 nan 0.000 0.624 231 S N 3.793 119.475 115.700 -0.031 0.000 2.150 231 S HA 0.250 4.721 4.470 0.001 0.000 0.171 231 S C -1.861 172.766 174.600 0.045 0.000 1.620 231 S CA -1.049 57.084 58.200 -0.113 0.000 1.190 231 S CB 0.899 64.058 63.200 -0.067 0.000 1.102 231 S HN 0.106 nan 8.310 nan 0.000 0.464 232 P HA -0.099 nan 4.420 nan 0.000 0.222 232 P C 1.417 178.886 177.300 0.281 0.000 1.142 232 P CA 0.654 63.816 63.100 0.104 0.000 0.788 232 P CB 0.203 31.864 31.700 -0.065 0.000 0.767 233 V N -0.454 119.597 119.914 0.228 0.000 2.913 233 V HA -0.105 4.016 4.120 0.001 0.000 0.260 233 V C 1.993 178.243 176.094 0.261 0.000 1.098 233 V CA 1.257 63.790 62.300 0.388 0.000 1.121 233 V CB -0.882 31.131 31.823 0.317 0.000 0.714 233 V HN 0.013 nan 8.190 nan 0.000 0.487 234 L N -0.793 120.555 121.223 0.209 0.000 2.653 234 L HA 0.231 4.572 4.340 0.001 0.000 0.231 234 L C 0.503 177.474 176.870 0.168 0.000 1.153 234 L CA -0.349 54.583 54.840 0.154 0.000 0.933 234 L CB -0.227 41.896 42.059 0.106 0.000 1.175 234 L HN 0.325 nan 8.230 nan 0.000 0.473 235 Y N 1.957 122.323 120.300 0.111 0.000 2.425 235 Y HA 0.106 4.657 4.550 0.001 0.000 0.331 235 Y C -1.270 174.670 175.900 0.066 0.000 1.157 235 Y CA -1.722 56.437 58.100 0.099 0.000 1.372 235 Y CB 0.800 39.341 38.460 0.135 0.000 1.253 235 Y HN -0.079 nan 8.280 nan 0.000 0.536 236 P HA -0.184 nan 4.420 nan 0.000 0.213 236 P C -0.498 176.690 177.300 -0.186 0.000 1.176 236 P CA 1.887 64.774 63.100 -0.356 0.000 0.919 236 P CB 0.209 31.634 31.700 -0.460 0.000 0.791 237 D N -1.332 118.952 120.400 -0.194 0.000 2.479 237 D HA 0.161 4.802 4.640 0.001 0.000 0.247 237 D C 0.869 177.323 176.300 0.256 0.000 1.119 237 D CA -0.085 53.948 54.000 0.054 0.000 0.922 237 D CB -0.431 40.394 40.800 0.041 0.000 1.014 237 D HN -0.113 nan 8.370 nan 0.000 0.510 238 L N 0.853 122.205 121.223 0.214 0.000 2.456 238 L HA -0.016 4.325 4.340 0.001 0.000 0.224 238 L C 1.294 178.218 176.870 0.089 0.000 1.148 238 L CA 0.343 55.289 54.840 0.177 0.000 0.825 238 L CB -0.296 41.801 42.059 0.063 0.000 0.937 238 L HN 0.273 nan 8.230 nan 0.000 0.450 239 S N -0.177 115.570 115.700 0.078 0.000 2.563 239 S HA 0.261 4.732 4.470 0.001 0.000 0.284 239 S C 1.256 175.892 174.600 0.059 0.000 1.331 239 S CA 0.532 58.762 58.200 0.050 0.000 1.047 239 S CB 0.625 63.850 63.200 0.041 0.000 0.859 239 S HN 0.613 nan 8.310 nan 0.000 0.514 240 G N 2.712 111.537 108.800 0.043 0.000 2.148 240 G HA2 -0.204 3.756 3.960 0.001 0.000 0.254 240 G HA3 -0.204 3.756 3.960 0.001 0.000 0.254 240 G C -0.022 174.906 174.900 0.046 0.000 0.981 240 G CA 0.396 45.524 45.100 0.046 0.000 0.670 240 G HN 0.676 nan 8.290 nan 0.000 0.528 241 L N 0.521 121.767 121.223 0.038 0.000 2.421 241 L HA 0.450 4.791 4.340 0.001 0.000 0.263 241 L C -1.571 175.322 176.870 0.040 0.000 1.122 241 L CA -2.293 52.567 54.840 0.034 0.000 0.804 241 L CB 0.808 42.879 42.059 0.020 0.000 1.150 241 L HN -0.145 nan 8.230 nan 0.000 0.457 242 P HA -0.030 nan 4.420 nan 0.000 0.264 242 P C -2.384 174.959 177.300 0.072 0.000 1.179 242 P CA -0.477 62.668 63.100 0.076 0.000 0.763 242 P CB -0.206 31.539 31.700 0.075 0.000 0.806 243 P HA 0.201 nan 4.420 nan 0.000 0.269 243 P C -1.028 176.332 177.300 0.101 0.000 1.215 243 P CA 0.204 63.400 63.100 0.159 0.000 0.780 243 P CB 0.749 32.595 31.700 0.242 0.000 0.898 244 A N 1.749 124.585 122.820 0.027 0.000 2.593 244 A HA 0.617 4.938 4.320 0.001 0.000 0.290 244 A C -2.028 175.544 177.584 -0.021 0.000 1.126 244 A CA -0.571 51.313 52.037 -0.254 0.000 0.695 244 A CB 1.345 20.209 19.000 -0.226 0.000 1.290 244 A HN 0.530 nan 8.150 nan 0.000 0.414 245 Y N 0.422 120.568 120.300 -0.256 0.000 2.376 245 Y HA 0.754 5.305 4.550 0.001 0.000 0.340 245 Y C -1.094 174.803 175.900 -0.006 0.000 0.965 245 Y CA -0.899 57.219 58.100 0.030 0.000 1.078 245 Y CB 1.335 39.941 38.460 0.242 0.000 1.193 245 Y HN 0.546 nan 8.280 nan 0.000 0.452 246 I N 6.105 126.308 120.570 -0.611 0.000 2.439 246 I HA 0.617 4.788 4.170 0.001 0.000 0.285 246 I C -0.708 175.150 176.117 -0.431 0.000 1.021 246 I CA -0.939 60.149 61.300 -0.354 0.000 1.091 246 I CB 1.653 39.577 38.000 -0.127 0.000 1.242 246 I HN 0.779 nan 8.210 nan 0.000 0.439 247 A N 4.444 127.172 122.820 -0.154 0.000 2.312 247 A HA 0.900 5.221 4.320 0.001 0.000 0.326 247 A C -0.050 177.677 177.584 0.239 0.000 1.172 247 A CA -0.380 51.757 52.037 0.166 0.000 0.821 247 A CB 1.169 20.431 19.000 0.437 0.000 1.166 247 A HN 0.716 nan 8.150 nan 0.000 0.493 248 T N -1.516 113.265 114.554 0.378 0.000 2.901 248 T HA 0.825 5.176 4.350 0.001 0.000 0.293 248 T C -0.421 174.580 174.700 0.501 0.000 1.084 248 T CA -0.153 62.163 62.100 0.359 0.000 1.008 248 T CB 1.735 70.724 68.868 0.203 0.000 1.170 248 T HN 1.764 nan 8.240 nan 0.000 0.509 249 A N 0.891 123.957 122.820 0.411 0.000 2.350 249 A HA 0.628 4.949 4.320 0.001 0.000 0.324 249 A C 1.078 178.772 177.584 0.182 0.000 1.118 249 A CA -0.678 51.603 52.037 0.407 0.000 0.783 249 A CB 1.727 21.003 19.000 0.461 0.000 1.236 249 A HN 0.929 nan 8.150 nan 0.000 0.457 250 Q N 1.232 121.091 119.800 0.098 0.000 2.045 250 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 250 Q C 0.093 175.853 176.000 -0.401 0.000 0.991 250 Q CA 2.501 58.185 55.803 -0.198 0.000 0.851 250 Q CB -0.502 28.019 28.738 -0.362 0.000 0.911 250 Q HN 0.813 nan 8.270 nan 0.000 0.418 251 Y N 0.260 120.474 120.300 -0.143 0.000 2.676 251 Y HA 0.271 4.821 4.550 0.001 0.000 0.331 251 Y C -0.523 175.217 175.900 -0.267 0.000 1.128 251 Y CA -0.437 57.408 58.100 -0.426 0.000 1.360 251 Y CB -0.065 37.947 38.460 -0.748 0.000 1.176 251 Y HN 0.042 nan 8.280 nan 0.000 0.518 252 D N 0.125 120.529 120.400 0.007 0.000 2.256 252 D HA 0.232 4.872 4.640 0.001 0.000 0.240 252 D C -2.055 174.259 176.300 0.023 0.000 1.062 252 D CA -2.800 51.246 54.000 0.077 0.000 0.832 252 D CB 2.089 42.988 40.800 0.166 0.000 1.135 252 D HN -0.082 nan 8.370 nan 0.000 0.484 253 P HA -0.065 nan 4.420 nan 0.000 0.219 253 P C 1.004 178.291 177.300 -0.022 0.000 1.146 253 P CA 0.968 64.065 63.100 -0.005 0.000 0.808 253 P CB 0.198 31.900 31.700 0.003 0.000 0.779 254 L N -1.621 119.601 121.223 -0.002 0.000 2.612 254 L HA 0.121 4.461 4.340 0.001 0.000 0.230 254 L C 2.481 179.394 176.870 0.071 0.000 1.140 254 L CA 0.069 54.931 54.840 0.036 0.000 0.896 254 L CB -0.485 41.612 42.059 0.064 0.000 1.065 254 L HN -0.071 nan 8.230 nan 0.000 0.447 255 R N 1.047 121.581 120.500 0.056 0.000 2.103 255 R HA -0.210 4.130 4.340 0.001 0.000 0.234 255 R C 1.406 177.731 176.300 0.042 0.000 1.132 255 R CA 2.371 58.507 56.100 0.060 0.000 0.925 255 R CB -0.059 30.247 30.300 0.011 0.000 0.842 255 R HN 0.291 nan 8.270 nan 0.000 0.430 256 D N -0.233 120.170 120.400 0.005 0.000 2.350 256 D HA -0.078 4.562 4.640 0.001 0.000 0.216 256 D C 1.788 178.103 176.300 0.026 0.000 0.968 256 D CA 0.544 54.546 54.000 0.003 0.000 0.894 256 D CB 0.108 40.891 40.800 -0.028 0.000 0.909 256 D HN 0.129 nan 8.370 nan 0.000 0.520 257 V N 0.502 120.436 119.914 0.034 0.000 2.379 257 V HA -0.066 4.054 4.120 0.001 0.000 0.245 257 V C 2.516 178.680 176.094 0.116 0.000 1.044 257 V CA 1.909 64.261 62.300 0.086 0.000 1.036 257 V CB -0.803 31.087 31.823 0.111 0.000 0.664 257 V HN 0.260 nan 8.190 nan 0.000 0.453 258 G N -0.376 108.486 108.800 0.103 0.000 2.402 258 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 258 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 258 G C 1.624 176.598 174.900 0.123 0.000 1.162 258 G CA 0.914 46.084 45.100 0.117 0.000 0.777 258 G HN 0.471 nan 8.290 nan 0.000 0.539 259 K N -0.199 120.251 120.400 0.084 0.000 2.063 259 K HA -0.061 4.259 4.320 0.001 0.000 0.208 259 K C 2.389 179.032 176.600 0.073 0.000 1.048 259 K CA 1.135 57.457 56.287 0.058 0.000 0.928 259 K CB -0.265 32.256 32.500 0.035 0.000 0.713 259 K HN 0.244 nan 8.250 nan 0.000 0.442 260 L N 0.586 121.868 121.223 0.097 0.000 2.131 260 L HA -0.172 4.169 4.340 0.001 0.000 0.210 260 L C 2.116 179.083 176.870 0.162 0.000 1.092 260 L CA 1.561 56.469 54.840 0.114 0.000 0.759 260 L CB -0.559 41.580 42.059 0.133 0.000 0.903 260 L HN 0.259 nan 8.230 nan 0.000 0.435 261 Y N -0.648 119.672 120.300 0.034 0.000 2.337 261 Y HA -0.003 4.548 4.550 0.001 0.000 0.293 261 Y C 2.328 178.234 175.900 0.011 0.000 1.123 261 Y CA 0.860 58.976 58.100 0.026 0.000 1.201 261 Y CB -0.412 38.059 38.460 0.018 0.000 1.011 261 Y HN 0.213 nan 8.280 nan 0.000 0.545 262 A N 0.118 122.970 122.820 0.053 0.000 1.873 262 A HA -0.228 4.093 4.320 0.001 0.000 0.215 262 A C 2.196 179.741 177.584 -0.064 0.000 1.186 262 A CA 1.760 53.775 52.037 -0.037 0.000 0.616 262 A CB -0.897 18.099 19.000 -0.005 0.000 0.823 262 A HN 0.574 nan 8.150 nan 0.000 0.442 263 E N -0.096 120.090 120.200 -0.022 0.000 2.209 263 E HA -0.119 4.232 4.350 0.001 0.000 0.196 263 E C 1.854 178.428 176.600 -0.043 0.000 0.993 263 E CA 1.045 57.433 56.400 -0.020 0.000 0.819 263 E CB -0.198 29.506 29.700 0.007 0.000 0.745 263 E HN 0.545 nan 8.360 nan 0.000 0.477 264 A N 0.609 123.381 122.820 -0.080 0.000 1.911 264 A HA 0.045 4.366 4.320 0.001 0.000 0.212 264 A C 2.107 179.598 177.584 -0.154 0.000 1.189 264 A CA 0.335 52.313 52.037 -0.097 0.000 0.639 264 A CB -0.343 18.611 19.000 -0.077 0.000 0.839 264 A HN 0.259 nan 8.150 nan 0.000 0.449 265 L N -0.017 121.043 121.223 -0.272 0.000 2.083 265 L HA -0.202 4.139 4.340 0.001 0.000 0.209 265 L C 2.464 179.267 176.870 -0.111 0.000 1.083 265 L CA 1.637 56.336 54.840 -0.234 0.000 0.752 265 L CB -0.633 41.240 42.059 -0.309 0.000 0.899 265 L HN 0.595 nan 8.230 nan 0.000 0.433 266 N N 0.424 119.071 118.700 -0.089 0.000 2.069 266 N HA -0.292 4.449 4.740 0.001 0.000 0.191 266 N C 2.017 177.508 175.510 -0.031 0.000 1.031 266 N CA 1.426 54.450 53.050 -0.044 0.000 0.852 266 N CB 0.039 38.506 38.487 -0.033 0.000 1.018 266 N HN 0.231 nan 8.380 nan 0.000 0.423 267 K N 0.470 120.849 120.400 -0.035 0.000 2.063 267 K HA -0.101 4.220 4.320 0.001 0.000 0.208 267 K C 1.404 177.995 176.600 -0.016 0.000 1.048 267 K CA 1.435 57.709 56.287 -0.021 0.000 0.928 267 K CB -0.148 32.341 32.500 -0.019 0.000 0.713 267 K HN 0.218 nan 8.250 nan 0.000 0.442 268 A N 0.396 123.203 122.820 -0.022 0.000 2.276 268 A HA 0.224 4.545 4.320 0.001 0.000 0.212 268 A C 0.779 178.361 177.584 -0.003 0.000 1.230 268 A CA 0.565 52.598 52.037 -0.007 0.000 0.844 268 A CB -0.558 18.442 19.000 -0.001 0.000 0.860 268 A HN 0.535 nan 8.150 nan 0.000 0.486 269 G N -0.675 108.121 108.800 -0.007 0.000 2.353 269 G HA2 -0.086 3.875 3.960 0.001 0.000 0.294 269 G HA3 -0.086 3.875 3.960 0.001 0.000 0.294 269 G C -0.268 174.635 174.900 0.004 0.000 1.077 269 G CA 0.241 45.342 45.100 0.001 0.000 1.098 269 G HN 0.924 nan 8.290 nan 0.000 0.511 270 V N 0.571 120.482 119.914 -0.006 0.000 2.680 270 V HA 0.512 4.633 4.120 0.001 0.000 0.309 270 V C 0.652 176.753 176.094 0.012 0.000 1.052 270 V CA -1.217 61.084 62.300 0.002 0.000 0.908 270 V CB 2.057 33.867 31.823 -0.021 0.000 1.001 270 V HN 0.522 nan 8.190 nan 0.000 0.431 271 K N 2.691 123.114 120.400 0.040 0.000 2.379 271 K HA 0.534 4.855 4.320 0.001 0.000 0.284 271 K C -1.063 175.578 176.600 0.068 0.000 1.044 271 K CA 0.033 56.356 56.287 0.059 0.000 0.974 271 K CB 1.008 33.559 32.500 0.085 0.000 0.962 271 K HN 0.524 nan 8.250 nan 0.000 0.474 272 V N 3.949 123.896 119.914 0.056 0.000 2.851 272 V HA 0.324 4.445 4.120 0.001 0.000 0.307 272 V C -1.786 174.345 176.094 0.062 0.000 1.129 272 V CA -0.623 61.708 62.300 0.052 0.000 0.932 272 V CB 1.949 33.765 31.823 -0.012 0.000 1.024 272 V HN 0.976 nan 8.190 nan 0.000 0.426 273 E N 6.103 126.360 120.200 0.095 0.000 2.176 273 E HA 0.622 4.973 4.350 0.001 0.000 0.267 273 E C -1.597 174.962 176.600 -0.068 0.000 0.893 273 E CA -0.709 55.746 56.400 0.092 0.000 0.761 273 E CB 2.040 31.893 29.700 0.255 0.000 1.133 273 E HN 0.803 nan 8.360 nan 0.000 0.409 274 I N 3.306 123.824 120.570 -0.086 0.000 2.533 274 I HA 0.407 4.578 4.170 0.001 0.000 0.290 274 I C -1.377 174.674 176.117 -0.110 0.000 1.056 274 I CA -0.505 60.688 61.300 -0.179 0.000 1.057 274 I CB 1.488 39.430 38.000 -0.096 0.000 1.240 274 I HN 0.632 nan 8.210 nan 0.000 0.423 275 E N 5.172 125.294 120.200 -0.129 0.000 2.222 275 E HA 0.300 4.651 4.350 0.001 0.000 0.267 275 E C -1.366 175.202 176.600 -0.053 0.000 0.884 275 E CA -0.896 55.446 56.400 -0.096 0.000 0.764 275 E CB 2.243 31.884 29.700 -0.098 0.000 1.169 275 E HN 0.475 nan 8.360 nan 0.000 0.413 276 N N 1.938 120.570 118.700 -0.113 0.000 2.424 276 N HA 0.254 4.994 4.740 0.001 0.000 0.271 276 N C -1.638 173.808 175.510 -0.108 0.000 0.985 276 N CA -0.423 52.637 53.050 0.016 0.000 0.921 276 N CB 0.472 38.963 38.487 0.008 0.000 1.149 276 N HN 0.239 nan 8.380 nan 0.000 0.492 277 F N 2.320 122.338 119.950 0.114 0.000 2.404 277 F HA 0.230 4.758 4.527 0.001 0.000 0.359 277 F C 1.536 177.362 175.800 0.044 0.000 1.134 277 F CA -0.572 57.461 58.000 0.054 0.000 1.160 277 F CB 1.217 40.204 39.000 -0.022 0.000 1.186 277 F HN 0.548 nan 8.300 nan 0.000 0.526 278 E N 0.838 121.092 120.200 0.091 0.000 2.209 278 E HA -0.184 4.167 4.350 0.001 0.000 0.196 278 E C 0.908 177.611 176.600 0.172 0.000 0.993 278 E CA 1.409 57.853 56.400 0.075 0.000 0.819 278 E CB -0.054 29.663 29.700 0.029 0.000 0.745 278 E HN 0.509 nan 8.360 nan 0.000 0.477 279 D N -0.787 119.719 120.400 0.176 0.000 2.402 279 D HA 0.141 4.781 4.640 0.001 0.000 0.216 279 D C -0.037 176.358 176.300 0.158 0.000 1.128 279 D CA 0.046 54.161 54.000 0.192 0.000 0.833 279 D CB 0.613 41.469 40.800 0.093 0.000 0.971 279 D HN 0.123 nan 8.370 nan 0.000 0.503 280 L N 0.705 122.047 121.223 0.199 0.000 2.313 280 L HA 0.566 4.907 4.340 0.001 0.000 0.268 280 L C 0.457 177.522 176.870 0.325 0.000 1.010 280 L CA -1.175 53.768 54.840 0.171 0.000 0.814 280 L CB 1.914 43.938 42.059 -0.059 0.000 1.304 280 L HN -0.164 nan 8.230 nan 0.000 0.441 281 I N -3.030 117.725 120.570 0.309 0.000 3.449 281 I HA 0.479 4.650 4.170 0.001 0.000 0.294 281 I C -0.231 176.028 176.117 0.236 0.000 1.163 281 I CA -0.898 60.573 61.300 0.285 0.000 1.010 281 I CB 1.289 39.432 38.000 0.239 0.000 1.307 281 I HN 0.461 nan 8.210 nan 0.000 0.518 282 H N 0.570 119.642 119.070 0.002 0.000 2.848 282 H HA 0.400 4.957 4.556 0.001 0.000 0.341 282 H C 0.916 176.017 175.328 -0.378 0.000 1.060 282 H CA 1.324 57.159 56.048 -0.355 0.000 1.444 282 H CB 0.716 30.379 29.762 -0.164 0.000 1.446 282 H HN 0.982 nan 8.280 nan 0.000 0.583 283 G N 4.013 111.912 108.800 -1.500 0.000 2.136 283 G HA2 -0.358 3.603 3.960 0.001 0.000 0.242 283 G HA3 -0.358 3.603 3.960 0.001 0.000 0.242 283 G C 0.849 175.771 174.900 0.036 0.000 0.989 283 G CA 0.524 45.279 45.100 -0.573 0.000 0.682 283 G HN 0.734 nan 8.290 nan 0.000 0.522 284 F N -0.293 119.723 119.950 0.111 0.000 2.269 284 F HA 0.328 4.856 4.527 0.001 0.000 0.301 284 F C 2.283 178.294 175.800 0.352 0.000 1.082 284 F CA 1.036 59.250 58.000 0.358 0.000 1.360 284 F CB -1.099 38.025 39.000 0.207 0.000 1.041 284 F HN 0.384 nan 8.300 nan 0.000 0.512 285 A N 0.362 123.361 122.820 0.298 0.000 2.076 285 A HA -0.220 4.100 4.320 0.001 0.000 0.220 285 A C 2.159 179.811 177.584 0.114 0.000 1.160 285 A CA 1.672 53.845 52.037 0.227 0.000 0.653 285 A CB -0.941 18.044 19.000 -0.026 0.000 0.801 285 A HN 0.637 nan 8.150 nan 0.000 0.455 286 Q N -2.006 117.784 119.800 -0.016 0.000 2.444 286 Q HA 0.111 4.451 4.340 0.001 0.000 0.206 286 Q C -0.023 175.855 176.000 -0.203 0.000 0.948 286 Q CA 0.321 55.932 55.803 -0.319 0.000 0.946 286 Q CB -0.010 28.205 28.738 -0.873 0.000 1.027 286 Q HN 0.770 nan 8.270 nan 0.000 0.513 287 F N -0.614 119.475 119.950 0.232 0.000 2.668 287 F HA 0.132 4.660 4.527 0.001 0.000 0.297 287 F C 0.099 176.001 175.800 0.170 0.000 1.124 287 F CA -0.878 57.257 58.000 0.225 0.000 1.353 287 F CB 0.159 39.288 39.000 0.214 0.000 0.992 287 F HN 0.048 nan 8.300 nan 0.000 0.524 288 Y N 1.733 122.133 120.300 0.165 0.000 2.610 288 Y HA 0.188 4.738 4.550 0.001 0.000 0.332 288 Y C 1.403 177.348 175.900 0.074 0.000 1.201 288 Y CA 0.310 58.469 58.100 0.100 0.000 1.465 288 Y CB 0.692 39.170 38.460 0.030 0.000 1.283 288 Y HN 0.333 nan 8.280 nan 0.000 0.563 289 S N 2.028 117.338 115.700 -0.649 0.000 2.929 289 S HA -0.280 4.191 4.470 0.001 0.000 0.271 289 S C 0.130 174.639 174.600 -0.152 0.000 1.295 289 S CA 1.544 59.456 58.200 -0.481 0.000 1.277 289 S CB -2.033 60.932 63.200 -0.391 0.000 1.557 289 S HN 0.801 nan 8.310 nan 0.000 0.666 290 L N 0.637 121.844 121.223 -0.026 0.000 2.435 290 L HA 0.424 4.765 4.340 0.001 0.000 0.195 290 L C 1.423 178.321 176.870 0.047 0.000 1.072 290 L CA 0.710 55.588 54.840 0.063 0.000 0.833 290 L CB 0.010 42.194 42.059 0.207 0.000 1.081 290 L HN 0.483 nan 8.230 nan 0.000 0.485 291 S N 0.832 116.576 115.700 0.074 0.000 2.541 291 S HA 0.301 4.772 4.470 0.001 0.000 0.283 291 S C -1.718 172.874 174.600 -0.014 0.000 1.196 291 S CA -1.544 56.664 58.200 0.014 0.000 1.062 291 S CB 1.318 64.519 63.200 0.003 0.000 1.009 291 S HN -0.066 nan 8.310 nan 0.000 0.502 292 P HA 0.086 nan 4.420 nan 0.000 0.222 292 P C 1.424 178.711 177.300 -0.022 0.000 1.153 292 P CA 1.081 64.162 63.100 -0.032 0.000 0.798 292 P CB -0.303 31.381 31.700 -0.027 0.000 0.796 293 G N 0.577 109.360 108.800 -0.028 0.000 2.394 293 G HA2 -0.106 3.855 3.960 0.001 0.000 0.215 293 G HA3 -0.106 3.855 3.960 0.001 0.000 0.215 293 G C 1.804 176.653 174.900 -0.085 0.000 1.165 293 G CA 0.854 45.929 45.100 -0.042 0.000 0.784 293 G HN 0.329 nan 8.290 nan 0.000 0.535 294 A N 0.462 123.251 122.820 -0.053 0.000 1.898 294 A HA 0.021 4.342 4.320 0.001 0.000 0.216 294 A C 2.517 180.176 177.584 0.124 0.000 1.181 294 A CA 2.367 54.410 52.037 0.010 0.000 0.620 294 A CB -0.929 18.225 19.000 0.258 0.000 0.819 294 A HN 0.274 nan 8.150 nan 0.000 0.442 295 T N 0.178 114.789 114.554 0.096 0.000 2.684 295 T HA -0.167 4.184 4.350 0.001 0.000 0.267 295 T C 1.951 176.750 174.700 0.166 0.000 1.036 295 T CA 1.813 63.979 62.100 0.109 0.000 1.148 295 T CB -0.216 68.558 68.868 -0.157 0.000 0.863 295 T HN 0.527 nan 8.240 nan 0.000 0.436 296 K N 0.928 121.374 120.400 0.076 0.000 2.026 296 K HA 0.004 4.324 4.320 0.001 0.000 0.208 296 K C 2.719 179.382 176.600 0.105 0.000 1.048 296 K CA 1.210 57.550 56.287 0.088 0.000 0.929 296 K CB -0.338 32.204 32.500 0.070 0.000 0.713 296 K HN 0.289 nan 8.250 nan 0.000 0.439 297 A N 1.476 124.310 122.820 0.023 0.000 1.883 297 A HA -0.183 4.138 4.320 0.001 0.000 0.217 297 A C 2.107 179.697 177.584 0.009 0.000 1.186 297 A CA 1.288 53.262 52.037 -0.104 0.000 0.624 297 A CB -0.626 17.910 19.000 -0.774 0.000 0.822 297 A HN 0.234 nan 8.150 nan 0.000 0.444 298 L N 0.072 121.365 121.223 0.116 0.000 2.012 298 L HA -0.135 4.205 4.340 0.001 0.000 0.210 298 L C 2.447 179.337 176.870 0.032 0.000 1.073 298 L CA 2.029 56.929 54.840 0.100 0.000 0.748 298 L CB -0.609 41.504 42.059 0.090 0.000 0.891 298 L HN 0.178 nan 8.230 nan 0.000 0.431 299 V N -0.003 119.956 119.914 0.075 0.000 2.332 299 V HA -0.282 3.839 4.120 0.001 0.000 0.248 299 V C 2.829 178.945 176.094 0.037 0.000 1.055 299 V CA 1.932 64.258 62.300 0.044 0.000 1.038 299 V CB -0.930 30.952 31.823 0.098 0.000 0.651 299 V HN 0.493 nan 8.190 nan 0.000 0.450 300 R N 0.124 120.675 120.500 0.085 0.000 2.091 300 R HA -0.129 4.212 4.340 0.001 0.000 0.238 300 R C 2.118 178.444 176.300 0.043 0.000 1.136 300 R CA 1.889 58.052 56.100 0.105 0.000 0.959 300 R CB -0.610 29.834 30.300 0.241 0.000 0.856 300 R HN 0.530 nan 8.270 nan 0.000 0.437 301 I N 0.312 120.915 120.570 0.056 0.000 2.252 301 I HA -0.208 3.963 4.170 0.001 0.000 0.245 301 I C 2.401 178.468 176.117 -0.084 0.000 1.102 301 I CA 1.211 62.498 61.300 -0.022 0.000 1.385 301 I CB -0.367 37.685 38.000 0.087 0.000 1.064 301 I HN 0.132 nan 8.210 nan 0.000 0.414 302 A N 0.135 122.919 122.820 -0.060 0.000 2.067 302 A HA -0.184 4.137 4.320 0.001 0.000 0.219 302 A C 2.160 179.697 177.584 -0.078 0.000 1.158 302 A CA 1.386 53.376 52.037 -0.078 0.000 0.661 302 A CB -0.444 18.494 19.000 -0.103 0.000 0.801 302 A HN 0.424 nan 8.150 nan 0.000 0.452 303 E N -0.298 119.859 120.200 -0.073 0.000 2.107 303 E HA -0.109 4.241 4.350 0.001 0.000 0.191 303 E C 1.736 178.271 176.600 -0.108 0.000 0.982 303 E CA 0.720 57.078 56.400 -0.071 0.000 0.809 303 E CB 0.018 29.694 29.700 -0.040 0.000 0.756 303 E HN 0.319 nan 8.360 nan 0.000 0.459 304 K N 0.652 120.950 120.400 -0.171 0.000 2.147 304 K HA -0.147 4.174 4.320 0.001 0.000 0.205 304 K C 2.185 178.674 176.600 -0.184 0.000 1.049 304 K CA 0.554 56.703 56.287 -0.230 0.000 0.936 304 K CB -0.340 31.825 32.500 -0.559 0.000 0.722 304 K HN 0.128 nan 8.250 nan 0.000 0.446 305 L N 1.661 122.814 121.223 -0.116 0.000 1.994 305 L HA -0.125 4.216 4.340 0.001 0.000 0.208 305 L C 2.608 179.377 176.870 -0.168 0.000 1.071 305 L CA 1.631 56.420 54.840 -0.086 0.000 0.745 305 L CB -0.478 41.590 42.059 0.015 0.000 0.892 305 L HN 0.065 nan 8.230 nan 0.000 0.431 306 R N -0.379 120.052 120.500 -0.115 0.000 2.112 306 R HA -0.222 4.119 4.340 0.001 0.000 0.242 306 R C 1.942 178.169 176.300 -0.122 0.000 1.137 306 R CA 2.330 58.372 56.100 -0.097 0.000 0.944 306 R CB -0.604 29.654 30.300 -0.070 0.000 0.857 306 R HN 0.508 nan 8.270 nan 0.000 0.435 307 D N 0.185 120.505 120.400 -0.133 0.000 2.078 307 D HA -0.162 4.479 4.640 0.001 0.000 0.193 307 D C 1.859 178.044 176.300 -0.192 0.000 0.990 307 D CA 1.615 55.538 54.000 -0.128 0.000 0.827 307 D CB -0.635 40.104 40.800 -0.102 0.000 0.975 307 D HN 0.399 nan 8.370 nan 0.000 0.451 308 A N 0.825 123.446 122.820 -0.331 0.000 1.940 308 A HA -0.196 4.125 4.320 0.001 0.000 0.221 308 A C 2.371 179.709 177.584 -0.410 0.000 1.190 308 A CA 1.433 53.143 52.037 -0.546 0.000 0.647 308 A CB -0.886 17.272 19.000 -1.404 0.000 0.821 308 A HN 0.264 nan 8.150 nan 0.000 0.457 309 L N -1.159 119.872 121.223 -0.321 0.000 2.529 309 L HA 0.200 4.541 4.340 0.001 0.000 0.223 309 L C 1.758 178.576 176.870 -0.087 0.000 1.113 309 L CA -0.023 54.720 54.840 -0.162 0.000 0.861 309 L CB -0.600 41.398 42.059 -0.101 0.000 1.012 309 L HN 0.461 nan 8.230 nan 0.000 0.461 310 A N 0.000 122.764 122.820 -0.093 0.000 2.254 310 A HA 0.000 4.321 4.320 0.001 0.000 0.244 310 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 310 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 310 A HN 0.000 nan 8.150 nan 0.000 0.486