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 2cwh_1_B DATA FIRST_RESID 7 DATA SEQUENCE DQPTQTVSYP QLIDLLRRIF VVHGTSPEVA DVLAENCASA QRDGSHSHGI DATA SEQUENCE FRIPGYLSSL ASGWVDGKAV PVVEDVGAAF VRVDACNGFA QPALAAARSL DATA SEQUENCE LIDKARSAGV AILAIRGSHH FAALWPDVEP FAEQGLVALS MVNSMTCVVP DATA SEQUENCE HGARQPLFGT NPIAFGAPRA GGEPIVFDLA TSAIAHGDVQ IAAREGRLLP DATA SEQUENCE AGMGVDRDGL PTQEPRAILD GGALLPFGGH KGSALSMMVE LLAAGLTGGN DATA SEQUENCE FSFEFDWSKH PGAQTPWTGQ LLIVIDPDKG AGQHFAQRSE ELVRQLHGVG DATA SEQUENCE QERLPGDRRY LERARSMAHG IVIAQADLER LQELAGH 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.003 0.000 2.045 7 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 7 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 8 Q N 2.215 122.013 119.800 -0.003 0.000 2.286 8 Q HA 0.279 4.619 4.340 0.000 0.000 0.265 8 Q C -2.212 173.788 176.000 0.000 0.000 1.080 8 Q CA -0.683 55.120 55.803 -0.000 0.000 0.906 8 Q CB 0.565 29.303 28.738 0.000 0.000 1.227 8 Q HN 0.068 nan 8.270 nan 0.000 0.409 9 P HA 0.061 nan 4.420 nan 0.000 0.268 9 P C -0.748 176.555 177.300 0.005 0.000 1.205 9 P CA -0.156 62.946 63.100 0.002 0.000 0.771 9 P CB 0.863 32.565 31.700 0.003 0.000 0.858 10 T N -0.442 114.116 114.554 0.006 0.000 2.948 10 T HA 0.585 4.935 4.350 0.000 0.000 0.285 10 T C -0.480 174.228 174.700 0.014 0.000 1.019 10 T CA -0.653 61.454 62.100 0.011 0.000 1.013 10 T CB 2.182 71.057 68.868 0.011 0.000 1.117 10 T HN 0.602 nan 8.240 nan 0.000 0.533 11 Q N -0.333 119.479 119.800 0.021 0.000 2.534 11 Q HA 0.558 4.898 4.340 0.000 0.000 0.290 11 Q C -1.494 174.527 176.000 0.034 0.000 0.991 11 Q CA -0.897 54.919 55.803 0.022 0.000 0.783 11 Q CB 2.347 31.096 28.738 0.017 0.000 1.470 11 Q HN 1.016 nan 8.270 nan 0.000 0.406 12 T N -1.444 113.132 114.554 0.037 0.000 2.885 12 T HA 0.742 5.093 4.350 0.000 0.000 0.285 12 T C -0.990 173.739 174.700 0.048 0.000 1.019 12 T CA -0.707 61.425 62.100 0.052 0.000 1.010 12 T CB 1.649 70.554 68.868 0.062 0.000 1.022 12 T HN 0.367 nan 8.240 nan 0.000 0.466 13 V N 2.131 122.082 119.914 0.061 0.000 2.760 13 V HA 0.711 4.832 4.120 0.000 0.000 0.309 13 V C 0.142 176.283 176.094 0.079 0.000 1.077 13 V CA -0.447 61.887 62.300 0.056 0.000 0.910 13 V CB 2.210 34.064 31.823 0.050 0.000 1.008 13 V HN 1.411 nan 8.190 nan 0.000 0.424 14 S N 5.346 121.089 115.700 0.071 0.000 2.600 14 S HA 0.154 4.624 4.470 0.000 0.000 0.265 14 S C 0.824 175.511 174.600 0.144 0.000 1.325 14 S CA 0.482 58.742 58.200 0.099 0.000 1.002 14 S CB 0.545 63.789 63.200 0.073 0.000 0.921 14 S HN 1.025 nan 8.310 nan 0.000 0.554 15 Y N 3.213 123.534 120.300 0.035 0.000 2.097 15 Y HA 0.031 4.581 4.550 0.000 0.000 0.282 15 Y C -0.837 175.085 175.900 0.036 0.000 1.152 15 Y CA 1.735 59.859 58.100 0.041 0.000 1.136 15 Y CB -1.641 36.844 38.460 0.042 0.000 0.975 15 Y HN 0.575 nan 8.280 nan 0.000 0.498 16 P HA -0.189 nan 4.420 nan 0.000 0.217 16 P C 1.082 178.318 177.300 -0.108 0.000 1.150 16 P CA 1.962 64.956 63.100 -0.177 0.000 0.832 16 P CB -0.131 31.532 31.700 -0.062 0.000 0.787 17 Q N -0.737 119.041 119.800 -0.035 0.000 2.124 17 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 17 Q C 2.292 178.282 176.000 -0.017 0.000 0.977 17 Q CA 0.904 56.697 55.803 -0.017 0.000 0.850 17 Q CB -0.644 28.096 28.738 0.003 0.000 0.901 17 Q HN 0.152 nan 8.270 nan 0.000 0.429 18 L N 0.745 121.962 121.223 -0.009 0.000 2.093 18 L HA -0.131 4.209 4.340 0.000 0.000 0.208 18 L C 1.925 178.777 176.870 -0.031 0.000 1.085 18 L CA 1.477 56.322 54.840 0.008 0.000 0.755 18 L CB -0.286 41.813 42.059 0.068 0.000 0.904 18 L HN 0.190 nan 8.230 nan 0.000 0.435 19 I N -0.418 120.081 120.570 -0.118 0.000 2.179 19 I HA -0.302 3.868 4.170 0.000 0.000 0.242 19 I C 2.198 178.278 176.117 -0.062 0.000 1.088 19 I CA 1.790 63.010 61.300 -0.133 0.000 1.357 19 I CB -0.441 37.393 38.000 -0.277 0.000 1.051 19 I HN 0.340 nan 8.210 nan 0.000 0.409 20 D N 0.819 121.187 120.400 -0.055 0.000 2.117 20 D HA -0.219 4.421 4.640 0.000 0.000 0.197 20 D C 2.041 178.349 176.300 0.014 0.000 0.987 20 D CA 1.065 55.056 54.000 -0.015 0.000 0.829 20 D CB 0.055 40.853 40.800 -0.003 0.000 0.961 20 D HN 0.115 nan 8.370 nan 0.000 0.460 21 L N 0.159 121.395 121.223 0.021 0.000 2.017 21 L HA -0.051 4.290 4.340 0.000 0.000 0.208 21 L C 2.102 178.964 176.870 -0.013 0.000 1.073 21 L CA 1.522 56.385 54.840 0.038 0.000 0.745 21 L CB -0.506 41.576 42.059 0.039 0.000 0.894 21 L HN 0.199 nan 8.230 nan 0.000 0.432 22 L N -0.923 120.284 121.223 -0.027 0.000 2.093 22 L HA -0.176 4.164 4.340 0.000 0.000 0.208 22 L C 2.747 179.617 176.870 0.001 0.000 1.085 22 L CA 1.279 56.070 54.840 -0.081 0.000 0.755 22 L CB -0.641 41.418 42.059 0.001 0.000 0.904 22 L HN 0.330 nan 8.230 nan 0.000 0.435 23 R N 0.702 121.242 120.500 0.068 0.000 2.081 23 R HA -0.163 4.177 4.340 0.000 0.000 0.235 23 R C 2.470 178.813 176.300 0.072 0.000 1.131 23 R CA 1.413 57.578 56.100 0.109 0.000 0.960 23 R CB -0.054 30.268 30.300 0.038 0.000 0.856 23 R HN 0.271 nan 8.270 nan 0.000 0.436 24 R N 0.136 120.645 120.500 0.015 0.000 2.081 24 R HA -0.090 4.250 4.340 0.000 0.000 0.235 24 R C 2.383 178.678 176.300 -0.009 0.000 1.131 24 R CA 1.742 57.837 56.100 -0.008 0.000 0.960 24 R CB -0.356 29.920 30.300 -0.039 0.000 0.856 24 R HN 0.300 nan 8.270 nan 0.000 0.436 25 I N -0.016 120.514 120.570 -0.067 0.000 2.163 25 I HA -0.297 3.873 4.170 0.000 0.000 0.243 25 I C 1.841 177.924 176.117 -0.057 0.000 1.085 25 I CA 1.435 62.670 61.300 -0.108 0.000 1.347 25 I CB -0.273 37.511 38.000 -0.361 0.000 1.044 25 I HN 0.049 nan 8.210 nan 0.000 0.408 26 F N 0.276 120.214 119.950 -0.021 0.000 2.134 26 F HA -0.174 4.353 4.527 0.000 0.000 0.299 26 F C 2.456 178.264 175.800 0.012 0.000 1.097 26 F CA 1.194 59.169 58.000 -0.042 0.000 1.264 26 F CB -1.110 37.802 39.000 -0.146 0.000 1.001 26 F HN -0.185 nan 8.300 nan 0.000 0.479 27 V N -0.699 119.318 119.914 0.172 0.000 2.295 27 V HA -0.256 3.865 4.120 0.000 0.000 0.246 27 V C 2.350 178.473 176.094 0.049 0.000 1.049 27 V CA 1.520 63.871 62.300 0.085 0.000 1.024 27 V CB -0.772 31.075 31.823 0.040 0.000 0.648 27 V HN 0.152 nan 8.190 nan 0.000 0.447 28 V N -0.343 119.589 119.914 0.030 0.000 2.469 28 V HA -0.253 3.867 4.120 0.000 0.000 0.251 28 V C 1.864 177.853 176.094 -0.174 0.000 1.064 28 V CA 1.972 64.228 62.300 -0.075 0.000 1.066 28 V CB -0.912 30.849 31.823 -0.102 0.000 0.667 28 V HN 0.676 nan 8.190 nan 0.000 0.461 29 H N -0.308 118.760 119.070 -0.004 0.000 2.567 29 H HA 0.433 4.989 4.556 0.000 0.000 0.294 29 H C 1.472 176.829 175.328 0.047 0.000 1.050 29 H CA 0.539 56.596 56.048 0.015 0.000 1.168 29 H CB -0.030 29.735 29.762 0.004 0.000 1.422 29 H HN 0.431 nan 8.280 nan 0.000 0.562 30 G N 0.688 109.543 108.800 0.091 0.000 2.134 30 G HA2 -0.288 3.673 3.960 0.000 0.000 0.209 30 G HA3 -0.288 3.673 3.960 0.000 0.000 0.209 30 G C 0.567 175.517 174.900 0.084 0.000 0.993 30 G CA 0.197 45.340 45.100 0.072 0.000 0.669 30 G HN 0.604 nan 8.290 nan 0.000 0.519 31 T N -1.116 113.503 114.554 0.109 0.000 2.944 31 T HA 0.772 5.122 4.350 0.000 0.000 0.284 31 T C 0.930 175.651 174.700 0.034 0.000 1.010 31 T CA 0.566 62.712 62.100 0.078 0.000 1.025 31 T CB 1.782 70.689 68.868 0.066 0.000 1.079 31 T HN 1.472 nan 8.240 nan 0.000 0.516 32 S N 1.544 117.248 115.700 0.008 0.000 2.608 32 S HA 0.309 4.780 4.470 0.000 0.000 0.261 32 S C -1.463 173.128 174.600 -0.015 0.000 1.314 32 S CA -1.098 57.098 58.200 -0.006 0.000 0.992 32 S CB 0.351 63.542 63.200 -0.015 0.000 0.935 32 S HN 0.706 nan 8.310 nan 0.000 0.564 33 P HA -0.053 nan 4.420 nan 0.000 0.217 33 P C 0.844 178.120 177.300 -0.040 0.000 1.151 33 P CA 1.147 64.234 63.100 -0.022 0.000 0.828 33 P CB -0.002 31.687 31.700 -0.018 0.000 0.788 34 E N 0.048 120.223 120.200 -0.041 0.000 2.077 34 E HA -0.103 4.247 4.350 0.000 0.000 0.193 34 E C 2.190 178.739 176.600 -0.084 0.000 0.989 34 E CA 0.895 57.264 56.400 -0.053 0.000 0.800 34 E CB -1.351 28.326 29.700 -0.039 0.000 0.746 34 E HN 0.030 nan 8.360 nan 0.000 0.452 35 V N 0.873 120.734 119.914 -0.089 0.000 2.358 35 V HA -0.249 3.871 4.120 0.000 0.000 0.246 35 V C 2.192 178.112 176.094 -0.290 0.000 1.047 35 V CA 1.755 63.963 62.300 -0.153 0.000 1.035 35 V CB -0.828 30.944 31.823 -0.084 0.000 0.658 35 V HN 0.350 nan 8.190 nan 0.000 0.452 36 A N -0.086 122.614 122.820 -0.199 0.000 1.902 36 A HA -0.255 4.065 4.320 0.000 0.000 0.217 36 A C 2.006 179.496 177.584 -0.156 0.000 1.181 36 A CA 2.041 53.972 52.037 -0.176 0.000 0.623 36 A CB -0.619 18.390 19.000 0.015 0.000 0.818 36 A HN 0.541 nan 8.150 nan 0.000 0.443 37 D N -0.225 120.107 120.400 -0.114 0.000 2.097 37 D HA -0.109 4.532 4.640 0.000 0.000 0.195 37 D C 2.128 178.350 176.300 -0.130 0.000 0.989 37 D CA 1.575 55.519 54.000 -0.093 0.000 0.827 37 D CB -0.490 40.268 40.800 -0.071 0.000 0.966 37 D HN 0.231 nan 8.370 nan 0.000 0.456 38 V N 1.173 120.986 119.914 -0.169 0.000 2.307 38 V HA -0.195 3.925 4.120 0.000 0.000 0.245 38 V C 2.662 178.604 176.094 -0.253 0.000 1.045 38 V CA 1.147 63.339 62.300 -0.180 0.000 1.024 38 V CB -0.472 31.251 31.823 -0.167 0.000 0.651 38 V HN 0.184 nan 8.190 nan 0.000 0.449 39 L N -0.016 120.939 121.223 -0.448 0.000 2.093 39 L HA -0.089 4.251 4.340 0.000 0.000 0.208 39 L C 2.749 179.430 176.870 -0.314 0.000 1.085 39 L CA 1.336 55.799 54.840 -0.627 0.000 0.755 39 L CB -0.843 40.319 42.059 -1.496 0.000 0.904 39 L HN 0.358 nan 8.230 nan 0.000 0.435 40 A N 0.153 122.874 122.820 -0.165 0.000 1.877 40 A HA -0.269 4.051 4.320 0.000 0.000 0.216 40 A C 2.293 179.879 177.584 0.004 0.000 1.186 40 A CA 1.973 54.051 52.037 0.069 0.000 0.620 40 A CB -0.532 18.512 19.000 0.073 0.000 0.822 40 A HN 0.482 nan 8.150 nan 0.000 0.443 41 E N -0.181 119.990 120.200 -0.048 0.000 2.072 41 E HA -0.231 4.119 4.350 0.000 0.000 0.191 41 E C 2.066 178.689 176.600 0.038 0.000 0.985 41 E CA 1.154 57.542 56.400 -0.020 0.000 0.801 41 E CB -0.256 29.426 29.700 -0.030 0.000 0.750 41 E HN 0.646 nan 8.360 nan 0.000 0.452 42 N N 0.743 119.424 118.700 -0.032 0.000 2.058 42 N HA -0.183 4.558 4.740 0.000 0.000 0.191 42 N C 2.113 177.630 175.510 0.012 0.000 1.037 42 N CA 1.563 54.579 53.050 -0.056 0.000 0.848 42 N CB -0.714 37.699 38.487 -0.124 0.000 1.021 42 N HN 0.304 nan 8.380 nan 0.000 0.422 43 C N 1.026 120.364 119.300 0.064 0.000 2.429 43 C HA 0.103 4.564 4.460 0.000 0.000 0.277 43 C C 2.983 178.075 174.990 0.171 0.000 1.262 43 C CA 1.306 60.415 59.018 0.151 0.000 1.733 43 C CB -1.468 26.398 27.740 0.209 0.000 2.010 43 C HN 0.557 nan 8.230 nan 0.000 0.483 44 A N -0.322 122.601 122.820 0.171 0.000 1.933 44 A HA -0.102 4.218 4.320 0.000 0.000 0.218 44 A C 2.360 180.175 177.584 0.385 0.000 1.175 44 A CA 2.249 54.430 52.037 0.240 0.000 0.628 44 A CB -0.916 18.173 19.000 0.149 0.000 0.814 44 A HN 0.620 nan 8.150 nan 0.000 0.444 45 S N -0.179 115.757 115.700 0.394 0.000 2.382 45 S HA -0.050 4.420 4.470 0.000 0.000 0.228 45 S C 2.285 177.102 174.600 0.362 0.000 1.027 45 S CA 1.169 59.591 58.200 0.371 0.000 0.991 45 S CB -0.417 62.962 63.200 0.298 0.000 0.823 45 S HN 0.792 nan 8.310 nan 0.000 0.469 46 A N 1.005 123.990 122.820 0.275 0.000 1.902 46 A HA -0.154 4.166 4.320 0.000 0.000 0.217 46 A C 2.108 179.840 177.584 0.246 0.000 1.181 46 A CA 1.762 54.003 52.037 0.341 0.000 0.623 46 A CB -0.706 18.417 19.000 0.204 0.000 0.818 46 A HN 0.412 nan 8.150 nan 0.000 0.443 47 Q N -0.102 119.818 119.800 0.201 0.000 2.084 47 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 47 Q C 2.188 178.255 176.000 0.111 0.000 0.978 47 Q CA 1.969 57.863 55.803 0.153 0.000 0.844 47 Q CB -0.359 28.487 28.738 0.180 0.000 0.898 47 Q HN 0.654 nan 8.270 nan 0.000 0.426 48 R N -0.086 120.494 120.500 0.133 0.000 2.091 48 R HA -0.156 4.185 4.340 0.000 0.000 0.238 48 R C 0.548 176.840 176.300 -0.012 0.000 1.136 48 R CA 1.875 58.000 56.100 0.041 0.000 0.959 48 R CB -0.167 30.074 30.300 -0.098 0.000 0.856 48 R HN 0.234 nan 8.270 nan 0.000 0.437 49 D N -1.264 119.142 120.400 0.010 0.000 2.349 49 D HA 0.121 4.761 4.640 0.000 0.000 0.224 49 D C 0.732 176.952 176.300 -0.133 0.000 1.029 49 D CA 1.038 54.978 54.000 -0.100 0.000 0.879 49 D CB 0.589 41.266 40.800 -0.206 0.000 0.906 49 D HN 0.554 nan 8.370 nan 0.000 0.528 50 G N 0.148 108.860 108.800 -0.146 0.000 2.136 50 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 50 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 50 G C 0.404 175.005 174.900 -0.498 0.000 0.989 50 G CA 0.202 45.065 45.100 -0.396 0.000 0.682 50 G HN 0.257 nan 8.290 nan 0.000 0.522 51 S N 1.329 116.932 115.700 -0.161 0.000 4.087 51 S HA 0.281 4.751 4.470 0.000 0.000 0.213 51 S C 1.615 176.233 174.600 0.030 0.000 1.415 51 S CA -0.386 57.837 58.200 0.038 0.000 0.893 51 S CB -0.077 63.331 63.200 0.347 0.000 1.529 51 S HN 0.453 nan 8.310 nan 0.000 0.457 52 H N 1.921 121.057 119.070 0.110 0.000 2.321 52 H HA -0.123 4.433 4.556 0.000 0.000 0.295 52 H C 2.432 177.769 175.328 0.015 0.000 1.102 52 H CA 1.955 58.037 56.048 0.056 0.000 1.266 52 H CB -0.716 29.038 29.762 -0.013 0.000 1.363 52 H HN 0.664 nan 8.280 nan 0.000 0.492 53 S N 0.320 116.068 115.700 0.080 0.000 2.500 53 S HA -0.131 4.339 4.470 0.000 0.000 0.239 53 S C 0.877 175.296 174.600 -0.301 0.000 0.989 53 S CA 1.126 59.247 58.200 -0.133 0.000 0.951 53 S CB -0.277 62.858 63.200 -0.108 0.000 0.759 53 S HN 0.541 nan 8.310 nan 0.000 0.523 54 H N 0.031 119.188 119.070 0.145 0.000 2.665 54 H HA 0.518 5.074 4.556 0.000 0.000 0.248 54 H C 1.112 176.522 175.328 0.137 0.000 1.175 54 H CA -0.040 56.069 56.048 0.103 0.000 0.952 54 H CB 0.403 30.200 29.762 0.057 0.000 1.883 54 H HN 0.405 nan 8.280 nan 0.000 0.623 55 G N 0.391 109.323 108.800 0.221 0.000 2.945 55 G HA2 0.164 4.124 3.960 0.000 0.000 0.156 55 G HA3 0.164 4.124 3.960 0.000 0.000 0.156 55 G C 1.331 176.362 174.900 0.218 0.000 1.375 55 G CA -0.247 44.984 45.100 0.219 0.000 1.039 55 G HN 0.344 nan 8.290 nan 0.000 0.586 56 I N -1.862 118.828 120.570 0.201 0.000 2.700 56 I HA -0.012 4.158 4.170 0.000 0.000 0.261 56 I C 2.250 178.458 176.117 0.151 0.000 1.219 56 I CA 1.201 62.596 61.300 0.157 0.000 1.463 56 I CB -0.343 37.730 38.000 0.122 0.000 1.092 56 I HN 0.233 nan 8.210 nan 0.000 0.452 57 F N 2.868 122.849 119.950 0.052 0.000 2.250 57 F HA -0.136 4.391 4.527 0.000 0.000 0.301 57 F C 2.336 178.137 175.800 0.000 0.000 1.077 57 F CA 1.485 59.492 58.000 0.012 0.000 1.348 57 F CB -0.246 38.743 39.000 -0.019 0.000 1.040 57 F HN -0.057 nan 8.300 nan 0.000 0.509 58 R N 0.262 120.679 120.500 -0.138 0.000 2.299 58 R HA 0.043 4.383 4.340 0.000 0.000 0.197 58 R C 2.195 178.567 176.300 0.120 0.000 0.971 58 R CA 0.272 56.251 56.100 -0.202 0.000 1.030 58 R CB -0.688 29.468 30.300 -0.240 0.000 0.932 58 R HN 0.346 nan 8.270 nan 0.000 0.477 59 I N 1.531 122.175 120.570 0.124 0.000 2.151 59 I HA -0.195 3.975 4.170 0.000 0.000 0.243 59 I C -0.687 175.458 176.117 0.046 0.000 1.080 59 I CA 1.482 62.855 61.300 0.122 0.000 1.339 59 I CB -2.013 35.953 38.000 -0.057 0.000 1.039 59 I HN -0.017 nan 8.210 nan 0.000 0.409 60 P HA -0.109 nan 4.420 nan 0.000 0.215 60 P C 1.730 179.022 177.300 -0.013 0.000 1.153 60 P CA 1.739 64.798 63.100 -0.068 0.000 0.853 60 P CB -0.232 31.398 31.700 -0.115 0.000 0.788 61 G N -1.879 106.941 108.800 0.034 0.000 2.408 61 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 61 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 61 G C 1.286 176.196 174.900 0.017 0.000 1.150 61 G CA 0.508 45.655 45.100 0.078 0.000 0.776 61 G HN 0.186 nan 8.290 nan 0.000 0.542 62 Y N 0.728 121.115 120.300 0.145 0.000 2.114 62 Y HA 0.007 4.557 4.550 0.000 0.000 0.284 62 Y C 2.854 178.805 175.900 0.085 0.000 1.143 62 Y CA 1.003 59.185 58.100 0.138 0.000 1.135 62 Y CB -0.357 38.268 38.460 0.275 0.000 0.980 62 Y HN 0.054 nan 8.280 nan 0.000 0.499 63 L N -0.740 120.585 121.223 0.170 0.000 2.083 63 L HA -0.212 4.128 4.340 0.000 0.000 0.209 63 L C 2.484 179.388 176.870 0.055 0.000 1.083 63 L CA 1.707 56.570 54.840 0.038 0.000 0.752 63 L CB -0.968 40.986 42.059 -0.175 0.000 0.899 63 L HN 0.284 nan 8.230 nan 0.000 0.433 64 S N -1.422 114.287 115.700 0.016 0.000 2.402 64 S HA -0.112 4.358 4.470 0.000 0.000 0.229 64 S C 2.065 176.662 174.600 -0.005 0.000 1.021 64 S CA 1.139 59.334 58.200 -0.009 0.000 0.974 64 S CB -0.231 62.934 63.200 -0.059 0.000 0.800 64 S HN 0.291 nan 8.310 nan 0.000 0.484 65 S N 2.090 117.788 115.700 -0.004 0.000 2.368 65 S HA 0.170 4.640 4.470 0.000 0.000 0.224 65 S C 1.787 176.451 174.600 0.106 0.000 1.029 65 S CA 1.114 59.334 58.200 0.034 0.000 0.988 65 S CB -0.512 62.695 63.200 0.013 0.000 0.838 65 S HN 0.430 nan 8.310 nan 0.000 0.462 66 L N 1.128 122.431 121.223 0.132 0.000 2.027 66 L HA -0.071 4.269 4.340 0.000 0.000 0.206 66 L C 2.779 179.709 176.870 0.099 0.000 1.074 66 L CA 1.165 56.079 54.840 0.124 0.000 0.745 66 L CB -0.639 41.540 42.059 0.201 0.000 0.898 66 L HN 0.313 nan 8.230 nan 0.000 0.433 67 A N -0.045 122.836 122.820 0.103 0.000 1.972 67 A HA -0.209 4.111 4.320 0.000 0.000 0.219 67 A C 2.444 180.075 177.584 0.078 0.000 1.169 67 A CA 1.926 54.014 52.037 0.085 0.000 0.635 67 A CB -0.636 18.412 19.000 0.079 0.000 0.810 67 A HN 0.528 nan 8.150 nan 0.000 0.446 68 S N -1.935 113.824 115.700 0.098 0.000 2.522 68 S HA 0.330 4.800 4.470 0.000 0.000 0.227 68 S C 1.510 176.251 174.600 0.235 0.000 0.986 68 S CA 1.143 59.428 58.200 0.143 0.000 0.929 68 S CB -0.399 62.898 63.200 0.163 0.000 0.769 68 S HN 1.939 nan 8.310 nan 0.000 0.529 69 G N 0.673 109.574 108.800 0.170 0.000 2.159 69 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 69 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 69 G C 0.481 175.453 174.900 0.121 0.000 0.977 69 G CA 0.245 45.423 45.100 0.131 0.000 0.652 69 G HN 0.584 nan 8.290 nan 0.000 0.531 70 W N -0.199 121.055 121.300 -0.076 0.000 2.358 70 W HA 0.256 4.916 4.660 0.000 0.000 0.303 70 W C 0.568 176.817 176.519 -0.450 0.000 1.208 70 W CA 1.689 58.827 57.345 -0.345 0.000 1.274 70 W CB 0.070 29.388 29.460 -0.236 0.000 1.138 70 W HN 0.435 nan 8.180 nan 0.000 0.515 71 V N 2.641 122.237 119.914 -0.530 0.000 2.604 71 V HA 0.222 4.342 4.120 0.000 0.000 0.305 71 V C -0.954 174.762 176.094 -0.630 0.000 1.043 71 V CA -0.657 61.027 62.300 -1.026 0.000 0.888 71 V CB 1.667 32.681 31.823 -1.348 0.000 0.995 71 V HN -0.083 nan 8.190 nan 0.000 0.429 72 D N 4.316 124.339 120.400 -0.629 0.000 2.393 72 D HA 0.340 4.980 4.640 0.000 0.000 0.232 72 D C 1.095 177.231 176.300 -0.273 0.000 1.192 72 D CA 0.520 54.308 54.000 -0.353 0.000 0.882 72 D CB 1.413 42.039 40.800 -0.289 0.000 1.038 72 D HN 0.713 nan 8.370 nan 0.000 0.499 73 G N 3.314 112.044 108.800 -0.116 0.000 2.679 73 G HA2 -0.159 3.801 3.960 0.000 0.000 0.212 73 G HA3 -0.159 3.801 3.960 0.000 0.000 0.212 73 G C 1.006 175.916 174.900 0.016 0.000 1.137 73 G CA 0.237 45.365 45.100 0.046 0.000 0.787 73 G HN 0.441 nan 8.290 nan 0.000 0.534 74 K N 0.226 120.606 120.400 -0.034 0.000 2.478 74 K HA 0.404 4.724 4.320 0.000 0.000 0.205 74 K C 0.701 177.275 176.600 -0.044 0.000 1.033 74 K CA -0.284 55.986 56.287 -0.028 0.000 1.091 74 K CB 1.324 33.809 32.500 -0.025 0.000 0.844 74 K HN 0.195 nan 8.250 nan 0.000 0.507 75 A N 1.328 124.107 122.820 -0.068 0.000 2.531 75 A HA 0.181 4.501 4.320 0.000 0.000 0.236 75 A C 0.261 177.822 177.584 -0.038 0.000 1.062 75 A CA 0.050 52.045 52.037 -0.069 0.000 0.760 75 A CB 0.307 19.244 19.000 -0.106 0.000 0.995 75 A HN 0.048 nan 8.150 nan 0.000 0.501 76 V N 5.652 125.547 119.914 -0.031 0.000 2.328 76 V HA 0.274 4.394 4.120 0.000 0.000 0.278 76 V C -2.131 173.956 176.094 -0.011 0.000 1.021 76 V CA -1.312 60.978 62.300 -0.018 0.000 0.838 76 V CB 0.999 32.813 31.823 -0.016 0.000 0.999 76 V HN 0.821 nan 8.190 nan 0.000 0.447 77 P HA 0.110 nan 4.420 nan 0.000 0.266 77 P C -0.624 176.680 177.300 0.007 0.000 1.195 77 P CA 0.033 63.136 63.100 0.006 0.000 0.768 77 P CB 0.551 32.258 31.700 0.013 0.000 0.838 78 V N 4.536 124.457 119.914 0.011 0.000 2.311 78 V HA 0.133 4.253 4.120 0.000 0.000 0.275 78 V C 0.193 176.298 176.094 0.018 0.000 1.022 78 V CA -0.609 61.698 62.300 0.011 0.000 0.830 78 V CB 1.489 33.318 31.823 0.009 0.000 1.012 78 V HN 0.240 nan 8.190 nan 0.000 0.452 79 V N 5.484 125.409 119.914 0.019 0.000 2.432 79 V HA 0.285 4.406 4.120 0.000 0.000 0.271 79 V C 0.283 176.393 176.094 0.028 0.000 1.046 79 V CA -0.386 61.930 62.300 0.026 0.000 0.945 79 V CB 0.941 32.779 31.823 0.025 0.000 0.992 79 V HN 0.914 nan 8.190 nan 0.000 0.471 80 E N 3.327 123.550 120.200 0.038 0.000 2.114 80 E HA 0.249 4.599 4.350 0.000 0.000 0.266 80 E C -0.888 175.744 176.600 0.054 0.000 0.896 80 E CA -0.583 55.839 56.400 0.037 0.000 0.750 80 E CB 1.573 31.293 29.700 0.032 0.000 1.121 80 E HN 0.540 nan 8.360 nan 0.000 0.413 81 D N 3.868 124.293 120.400 0.042 0.000 2.422 81 D HA 0.032 4.672 4.640 0.000 0.000 0.227 81 D C 0.632 176.957 176.300 0.042 0.000 1.190 81 D CA -0.256 53.774 54.000 0.051 0.000 0.905 81 D CB 1.123 41.944 40.800 0.035 0.000 1.034 81 D HN 0.348 nan 8.370 nan 0.000 0.507 82 V N 1.643 121.593 119.914 0.061 0.000 3.621 82 V HA 0.575 4.695 4.120 0.000 0.000 0.285 82 V C 0.741 176.828 176.094 -0.011 0.000 1.346 82 V CA 0.421 62.720 62.300 -0.002 0.000 1.104 82 V CB 0.230 32.008 31.823 -0.074 0.000 0.913 82 V HN 0.448 nan 8.190 nan 0.000 0.432 83 G N -1.662 107.177 108.800 0.065 0.000 2.601 83 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 83 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 83 G C 0.386 175.337 174.900 0.086 0.000 1.456 83 G CA -0.052 45.088 45.100 0.067 0.000 0.804 83 G HN 0.442 nan 8.290 nan 0.000 0.499 84 A N -0.333 122.524 122.820 0.061 0.000 1.986 84 A HA 0.322 4.642 4.320 0.000 0.000 0.220 84 A C 1.934 179.551 177.584 0.055 0.000 1.171 84 A CA 2.905 54.971 52.037 0.048 0.000 0.640 84 A CB -0.193 18.827 19.000 0.033 0.000 0.811 84 A HN 2.014 nan 8.150 nan 0.000 0.451 85 A N -2.603 120.268 122.820 0.085 0.000 2.594 85 A HA 0.617 4.937 4.320 0.000 0.000 0.292 85 A C -0.360 177.279 177.584 0.091 0.000 1.026 85 A CA -0.318 51.754 52.037 0.059 0.000 0.983 85 A CB 0.088 19.108 19.000 0.034 0.000 1.233 85 A HN 0.379 nan 8.150 nan 0.000 0.519 86 F N 0.112 120.052 119.950 -0.018 0.000 2.557 86 F HA 0.582 5.109 4.527 0.000 0.000 0.316 86 F C -1.102 174.689 175.800 -0.015 0.000 1.141 86 F CA -0.682 57.307 58.000 -0.019 0.000 0.922 86 F CB 1.976 40.965 39.000 -0.018 0.000 1.194 86 F HN -0.087 nan 8.300 nan 0.000 0.443 87 V N 5.994 126.024 119.914 0.193 0.000 2.656 87 V HA 0.599 4.719 4.120 0.000 0.000 0.307 87 V C -0.534 175.673 176.094 0.188 0.000 1.051 87 V CA -0.789 61.612 62.300 0.168 0.000 0.893 87 V CB 2.180 34.032 31.823 0.049 0.000 0.999 87 V HN 0.709 nan 8.190 nan 0.000 0.426 88 R N 2.253 122.866 120.500 0.188 0.000 2.778 88 R HA 0.896 5.236 4.340 0.000 0.000 0.277 88 R C -1.669 174.678 176.300 0.078 0.000 0.977 88 R CA -0.775 55.414 56.100 0.150 0.000 0.950 88 R CB 2.531 32.920 30.300 0.149 0.000 1.165 88 R HN 0.495 nan 8.270 nan 0.000 0.474 89 V N 1.501 121.448 119.914 0.056 0.000 2.623 89 V HA 0.120 4.240 4.120 0.000 0.000 0.304 89 V C -1.001 175.113 176.094 0.033 0.000 1.054 89 V CA -0.863 61.461 62.300 0.041 0.000 0.882 89 V CB 2.011 33.857 31.823 0.039 0.000 1.002 89 V HN 0.665 nan 8.190 nan 0.000 0.424 90 D N 3.680 124.096 120.400 0.027 0.000 2.347 90 D HA 0.439 5.079 4.640 0.000 0.000 0.235 90 D C 0.857 177.174 176.300 0.029 0.000 1.149 90 D CA 0.018 54.032 54.000 0.024 0.000 0.850 90 D CB 2.020 42.831 40.800 0.018 0.000 1.061 90 D HN 0.642 nan 8.370 nan 0.000 0.487 91 A N 2.797 125.642 122.820 0.042 0.000 2.209 91 A HA 0.017 4.337 4.320 0.000 0.000 0.212 91 A C 1.404 179.003 177.584 0.025 0.000 1.158 91 A CA 0.100 52.163 52.037 0.044 0.000 0.742 91 A CB -0.647 18.396 19.000 0.072 0.000 0.790 91 A HN 0.813 nan 8.150 nan 0.000 0.472 92 C N -0.609 118.713 119.300 0.036 0.000 3.899 92 C HA -0.185 4.275 4.460 0.000 0.000 0.297 92 C C 0.938 175.897 174.990 -0.052 0.000 1.371 92 C CA 0.829 59.851 59.018 0.007 0.000 2.088 92 C CB -3.017 24.711 27.740 -0.021 0.000 1.346 92 C HN 0.966 nan 8.230 nan 0.000 0.658 93 N N -1.242 117.460 118.700 0.004 0.000 2.714 93 N HA -0.151 4.589 4.740 0.000 0.000 0.250 93 N C 0.209 175.498 175.510 -0.368 0.000 1.117 93 N CA 1.789 54.712 53.050 -0.211 0.000 0.719 93 N CB -0.872 37.320 38.487 -0.491 0.000 1.081 93 N HN 1.116 nan 8.380 nan 0.000 0.557 94 G N -1.567 107.105 108.800 -0.213 0.000 2.887 94 G HA2 0.618 4.579 3.960 0.000 0.000 0.277 94 G HA3 0.618 4.579 3.960 0.000 0.000 0.277 94 G C -0.405 174.330 174.900 -0.274 0.000 1.346 94 G CA -0.799 44.087 45.100 -0.357 0.000 1.058 94 G HN 0.103 nan 8.290 nan 0.000 0.535 95 F N -0.080 119.842 119.950 -0.048 0.000 2.450 95 F HA 0.410 4.938 4.527 0.000 0.000 0.339 95 F C 1.737 177.553 175.800 0.027 0.000 1.146 95 F CA 0.306 58.319 58.000 0.021 0.000 1.267 95 F CB 1.303 40.283 39.000 -0.034 0.000 1.178 95 F HN 0.468 nan 8.300 nan 0.000 0.585 96 A N 1.373 124.341 122.820 0.248 0.000 1.898 96 A HA -0.167 4.153 4.320 0.000 0.000 0.216 96 A C 1.968 179.596 177.584 0.073 0.000 1.181 96 A CA 1.205 53.331 52.037 0.148 0.000 0.620 96 A CB -0.619 18.502 19.000 0.203 0.000 0.819 96 A HN 0.801 nan 8.150 nan 0.000 0.442 97 Q N -0.134 119.666 119.800 -0.001 0.000 2.096 97 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 97 Q C -0.558 175.430 176.000 -0.019 0.000 0.982 97 Q CA 2.418 58.193 55.803 -0.047 0.000 0.850 97 Q CB -1.424 27.235 28.738 -0.132 0.000 0.901 97 Q HN 0.514 nan 8.270 nan 0.000 0.422 98 P HA -0.083 nan 4.420 nan 0.000 0.219 98 P C 0.555 177.862 177.300 0.013 0.000 1.150 98 P CA 1.668 64.764 63.100 -0.006 0.000 0.814 98 P CB -0.044 31.660 31.700 0.008 0.000 0.787 99 A N -0.387 122.454 122.820 0.036 0.000 1.898 99 A HA -0.149 4.172 4.320 0.000 0.000 0.216 99 A C 2.069 179.678 177.584 0.041 0.000 1.181 99 A CA 1.300 53.361 52.037 0.039 0.000 0.620 99 A CB -1.606 17.426 19.000 0.053 0.000 0.819 99 A HN 0.162 nan 8.150 nan 0.000 0.442 100 L N -0.070 121.182 121.223 0.049 0.000 2.046 100 L HA -0.022 4.318 4.340 0.000 0.000 0.208 100 L C 2.570 179.469 176.870 0.048 0.000 1.077 100 L CA 2.265 57.144 54.840 0.066 0.000 0.747 100 L CB -0.932 41.177 42.059 0.083 0.000 0.896 100 L HN 0.316 nan 8.230 nan 0.000 0.432 101 A N -0.239 122.589 122.820 0.014 0.000 1.908 101 A HA -0.112 4.208 4.320 0.000 0.000 0.218 101 A C 2.463 180.049 177.584 0.003 0.000 1.181 101 A CA 1.881 53.913 52.037 -0.007 0.000 0.627 101 A CB -1.228 17.755 19.000 -0.030 0.000 0.818 101 A HN 0.614 nan 8.150 nan 0.000 0.445 102 A N -0.697 122.129 122.820 0.009 0.000 1.972 102 A HA 0.226 4.546 4.320 0.000 0.000 0.219 102 A C 2.205 179.802 177.584 0.021 0.000 1.169 102 A CA 1.947 53.991 52.037 0.011 0.000 0.635 102 A CB -0.565 18.442 19.000 0.012 0.000 0.810 102 A HN 1.127 nan 8.150 nan 0.000 0.446 103 A N -1.361 121.480 122.820 0.034 0.000 2.303 103 A HA 0.263 4.583 4.320 0.000 0.000 0.217 103 A C 1.883 179.505 177.584 0.063 0.000 1.205 103 A CA 0.641 52.704 52.037 0.044 0.000 0.875 103 A CB -0.324 18.703 19.000 0.045 0.000 0.910 103 A HN 0.491 nan 8.150 nan 0.000 0.501 104 R N 1.157 121.700 120.500 0.072 0.000 2.112 104 R HA -0.214 4.126 4.340 0.000 0.000 0.242 104 R C 2.438 178.795 176.300 0.095 0.000 1.137 104 R CA 2.566 58.731 56.100 0.108 0.000 0.944 104 R CB -0.304 30.015 30.300 0.032 0.000 0.857 104 R HN 0.604 nan 8.270 nan 0.000 0.435 105 S N 0.598 116.326 115.700 0.047 0.000 2.359 105 S HA -0.192 4.279 4.470 0.000 0.000 0.224 105 S C 2.013 176.640 174.600 0.045 0.000 1.035 105 S CA 1.302 59.525 58.200 0.038 0.000 1.018 105 S CB -0.619 62.592 63.200 0.018 0.000 0.876 105 S HN 0.382 nan 8.310 nan 0.000 0.448 106 L N 1.044 122.291 121.223 0.041 0.000 2.046 106 L HA 0.121 4.461 4.340 0.000 0.000 0.208 106 L C 2.329 179.222 176.870 0.037 0.000 1.077 106 L CA 1.570 56.431 54.840 0.035 0.000 0.747 106 L CB -0.984 41.094 42.059 0.032 0.000 0.896 106 L HN 0.416 nan 8.230 nan 0.000 0.432 107 L N -0.463 120.789 121.223 0.049 0.000 2.012 107 L HA -0.198 4.142 4.340 0.000 0.000 0.210 107 L C 2.356 179.247 176.870 0.036 0.000 1.073 107 L CA 1.922 56.780 54.840 0.030 0.000 0.748 107 L CB -0.521 41.563 42.059 0.041 0.000 0.891 107 L HN 0.309 nan 8.230 nan 0.000 0.431 108 I N -0.510 120.118 120.570 0.097 0.000 2.226 108 I HA -0.271 3.899 4.170 0.000 0.000 0.245 108 I C 2.042 178.187 176.117 0.046 0.000 1.100 108 I CA 1.251 62.610 61.300 0.098 0.000 1.374 108 I CB -0.592 37.488 38.000 0.133 0.000 1.057 108 I HN 0.308 nan 8.210 nan 0.000 0.413 109 D N 1.227 121.649 120.400 0.038 0.000 2.104 109 D HA -0.178 4.462 4.640 0.000 0.000 0.194 109 D C 2.167 178.476 176.300 0.016 0.000 0.994 109 D CA 1.345 55.359 54.000 0.024 0.000 0.830 109 D CB -0.181 40.633 40.800 0.023 0.000 0.959 109 D HN 0.338 nan 8.370 nan 0.000 0.452 110 K N 0.674 121.082 120.400 0.012 0.000 2.057 110 K HA -0.037 4.283 4.320 0.000 0.000 0.207 110 K C 2.211 178.805 176.600 -0.010 0.000 1.049 110 K CA 1.048 57.337 56.287 0.004 0.000 0.931 110 K CB -0.094 32.408 32.500 0.003 0.000 0.714 110 K HN 0.010 nan 8.250 nan 0.000 0.440 111 A N 1.765 124.572 122.820 -0.022 0.000 1.883 111 A HA -0.198 4.122 4.320 0.000 0.000 0.217 111 A C 2.079 179.649 177.584 -0.023 0.000 1.186 111 A CA 1.469 53.481 52.037 -0.042 0.000 0.624 111 A CB -0.419 18.542 19.000 -0.065 0.000 0.822 111 A HN 0.221 nan 8.150 nan 0.000 0.444 112 R N -0.999 119.498 120.500 -0.005 0.000 2.090 112 R HA -0.052 4.288 4.340 0.000 0.000 0.228 112 R C 2.613 178.914 176.300 0.002 0.000 1.110 112 R CA 1.325 57.426 56.100 0.002 0.000 0.973 112 R CB -0.311 29.996 30.300 0.013 0.000 0.869 112 R HN 0.561 nan 8.270 nan 0.000 0.440 113 S N 0.269 115.971 115.700 0.003 0.000 2.348 113 S HA -0.015 4.455 4.470 0.000 0.000 0.219 113 S C 1.955 176.557 174.600 0.003 0.000 1.033 113 S CA 1.015 59.219 58.200 0.005 0.000 0.974 113 S CB 0.022 63.227 63.200 0.008 0.000 0.868 113 S HN 0.396 nan 8.310 nan 0.000 0.459 114 A N -0.513 122.307 122.820 -0.000 0.000 2.021 114 A HA 0.489 4.809 4.320 0.000 0.000 0.216 114 A C 1.825 179.404 177.584 -0.008 0.000 1.163 114 A CA 1.329 53.366 52.037 -0.001 0.000 0.676 114 A CB -0.808 18.193 19.000 0.002 0.000 0.818 114 A HN 1.303 nan 8.150 nan 0.000 0.453 115 G N -2.522 106.268 108.800 -0.016 0.000 2.307 115 G HA2 -0.031 3.929 3.960 0.000 0.000 0.210 115 G HA3 -0.031 3.929 3.960 0.000 0.000 0.210 115 G C 0.245 175.119 174.900 -0.043 0.000 1.005 115 G CA 0.414 45.500 45.100 -0.024 0.000 0.634 115 G HN 1.659 nan 8.290 nan 0.000 0.496 116 V N 0.009 119.895 119.914 -0.046 0.000 3.147 116 V HA 0.918 5.038 4.120 0.000 0.000 0.299 116 V C -1.158 174.889 176.094 -0.077 0.000 1.302 116 V CA 0.468 62.725 62.300 -0.072 0.000 1.015 116 V CB 1.905 33.689 31.823 -0.065 0.000 1.086 116 V HN 2.127 nan 8.190 nan 0.000 0.437 117 A N 5.519 128.266 122.820 -0.121 0.000 2.594 117 A HA 0.892 5.212 4.320 0.000 0.000 0.295 117 A C -1.617 175.829 177.584 -0.229 0.000 1.071 117 A CA -0.520 51.433 52.037 -0.140 0.000 0.685 117 A CB 1.709 20.645 19.000 -0.105 0.000 1.285 117 A HN 0.889 nan 8.150 nan 0.000 0.405 118 I N 1.169 121.539 120.570 -0.334 0.000 2.530 118 I HA 0.485 4.656 4.170 0.000 0.000 0.297 118 I C -1.252 174.580 176.117 -0.475 0.000 1.011 118 I CA -0.928 60.086 61.300 -0.477 0.000 1.107 118 I CB 1.987 39.532 38.000 -0.758 0.000 1.285 118 I HN 0.600 nan 8.210 nan 0.000 0.436 119 L N 6.392 127.413 121.223 -0.337 0.000 2.343 119 L HA 0.704 5.044 4.340 0.000 0.000 0.278 119 L C -0.608 176.164 176.870 -0.163 0.000 0.996 119 L CA -0.191 54.529 54.840 -0.200 0.000 0.831 119 L CB 1.406 43.402 42.059 -0.105 0.000 1.232 119 L HN 0.605 nan 8.230 nan 0.000 0.413 120 A N 6.991 129.756 122.820 -0.093 0.000 2.316 120 A HA 0.671 4.991 4.320 0.000 0.000 0.324 120 A C -0.544 177.055 177.584 0.026 0.000 1.375 120 A CA -0.386 51.643 52.037 -0.012 0.000 0.882 120 A CB -0.129 18.933 19.000 0.103 0.000 1.152 120 A HN 0.688 nan 8.150 nan 0.000 0.512 121 I N 3.361 123.938 120.570 0.012 0.000 2.342 121 I HA 0.414 4.584 4.170 0.000 0.000 0.291 121 I C 0.657 176.776 176.117 0.003 0.000 1.010 121 I CA -0.363 60.951 61.300 0.024 0.000 1.308 121 I CB 1.131 39.158 38.000 0.045 0.000 1.400 121 I HN 0.810 nan 8.210 nan 0.000 0.488 122 R N 3.928 124.426 120.500 -0.005 0.000 2.803 122 R HA 0.721 5.061 4.340 0.000 0.000 0.276 122 R C 0.351 176.634 176.300 -0.028 0.000 0.978 122 R CA -0.523 55.546 56.100 -0.052 0.000 0.939 122 R CB 1.612 31.869 30.300 -0.071 0.000 1.179 122 R HN 0.765 nan 8.270 nan 0.000 0.472 123 G N 1.032 109.775 108.800 -0.095 0.000 2.221 123 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 123 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 123 G C -0.252 174.794 174.900 0.242 0.000 1.041 123 G CA 0.502 45.636 45.100 0.057 0.000 0.807 123 G HN 0.953 nan 8.290 nan 0.000 0.502 124 S N -0.555 115.216 115.700 0.118 0.000 2.638 124 S HA 0.764 5.234 4.470 0.000 0.000 0.298 124 S C -0.358 174.322 174.600 0.134 0.000 1.111 124 S CA -0.989 57.314 58.200 0.171 0.000 1.027 124 S CB 1.680 64.961 63.200 0.135 0.000 1.064 124 S HN 0.375 nan 8.310 nan 0.000 0.525 125 H N 1.396 120.503 119.070 0.061 0.000 2.551 125 H HA 0.328 4.884 4.556 0.000 0.000 0.321 125 H C -0.875 174.646 175.328 0.323 0.000 1.028 125 H CA -0.404 55.709 56.048 0.109 0.000 1.215 125 H CB 0.991 30.666 29.762 -0.144 0.000 1.414 125 H HN 0.651 nan 8.280 nan 0.000 0.480 126 H N 4.032 123.306 119.070 0.339 0.000 2.587 126 H HA 0.083 4.639 4.556 0.000 0.000 0.325 126 H C -1.207 174.379 175.328 0.431 0.000 1.012 126 H CA -0.701 55.551 56.048 0.341 0.000 1.213 126 H CB 0.530 30.414 29.762 0.203 0.000 1.431 126 H HN 0.518 nan 8.280 nan 0.000 0.492 127 F N 4.031 124.176 119.950 0.326 0.000 2.881 127 F HA 0.560 5.087 4.527 0.000 0.000 0.343 127 F C -0.476 175.486 175.800 0.270 0.000 1.233 127 F CA -0.251 57.867 58.000 0.196 0.000 1.262 127 F CB -0.186 38.689 39.000 -0.208 0.000 0.980 127 F HN 0.612 nan 8.300 nan 0.000 0.506 128 A N -0.065 123.026 122.820 0.452 0.000 2.533 128 A HA 0.876 5.196 4.320 0.000 0.000 0.293 128 A C -0.841 176.748 177.584 0.008 0.000 1.228 128 A CA -0.350 51.848 52.037 0.269 0.000 0.689 128 A CB 0.189 19.256 19.000 0.111 0.000 1.303 128 A HN 0.301 nan 8.150 nan 0.000 0.444 129 A N -1.011 121.705 122.820 -0.173 0.000 2.366 129 A HA 0.542 4.862 4.320 0.000 0.000 0.249 129 A C 0.339 177.797 177.584 -0.210 0.000 1.084 129 A CA -0.077 51.763 52.037 -0.328 0.000 0.794 129 A CB -0.055 18.686 19.000 -0.430 0.000 1.034 129 A HN 0.958 nan 8.150 nan 0.000 0.491 130 L N 0.512 121.641 121.223 -0.157 0.000 2.513 130 L HA 0.046 4.386 4.340 0.000 0.000 0.222 130 L C 2.227 179.082 176.870 -0.024 0.000 1.096 130 L CA 0.612 55.420 54.840 -0.054 0.000 0.857 130 L CB -0.487 41.549 42.059 -0.038 0.000 1.026 130 L HN 0.985 nan 8.230 nan 0.000 0.469 131 W N -0.050 121.262 121.300 0.019 0.000 2.364 131 W HA -0.076 4.584 4.660 0.000 0.000 0.281 131 W C -1.013 175.518 176.519 0.021 0.000 1.219 131 W CA 0.565 57.911 57.345 0.002 0.000 1.220 131 W CB -2.229 27.215 29.460 -0.027 0.000 1.127 131 W HN 0.230 nan 8.180 nan 0.000 0.556 132 P HA -0.093 nan 4.420 nan 0.000 0.223 132 P C 1.111 178.371 177.300 -0.067 0.000 1.151 132 P CA 1.901 64.811 63.100 -0.316 0.000 0.787 132 P CB -0.111 31.208 31.700 -0.635 0.000 0.788 133 D N -1.066 119.326 120.400 -0.013 0.000 2.162 133 D HA -0.079 4.561 4.640 0.000 0.000 0.203 133 D C 1.890 178.314 176.300 0.206 0.000 0.967 133 D CA 1.221 55.275 54.000 0.091 0.000 0.840 133 D CB -0.351 40.531 40.800 0.137 0.000 0.972 133 D HN 0.154 nan 8.370 nan 0.000 0.482 134 V N -1.145 118.881 119.914 0.187 0.000 2.992 134 V HA 0.062 4.182 4.120 0.000 0.000 0.250 134 V C 2.154 178.366 176.094 0.197 0.000 1.090 134 V CA 0.762 63.205 62.300 0.240 0.000 1.101 134 V CB -0.279 31.579 31.823 0.058 0.000 0.743 134 V HN -0.028 nan 8.190 nan 0.000 0.468 135 E N 1.793 122.091 120.200 0.164 0.000 2.070 135 E HA -0.222 4.128 4.350 0.000 0.000 0.197 135 E C -0.070 176.568 176.600 0.063 0.000 1.004 135 E CA 2.387 58.875 56.400 0.147 0.000 0.805 135 E CB -1.086 28.770 29.700 0.259 0.000 0.744 135 E HN 0.520 nan 8.360 nan 0.000 0.451 136 P HA -0.150 nan 4.420 nan 0.000 0.216 136 P C 0.790 177.962 177.300 -0.214 0.000 1.150 136 P CA 1.329 64.323 63.100 -0.176 0.000 0.843 136 P CB -0.149 31.352 31.700 -0.332 0.000 0.787 137 F N -0.084 119.852 119.950 -0.024 0.000 2.146 137 F HA -0.101 4.426 4.527 0.000 0.000 0.298 137 F C 2.473 178.238 175.800 -0.058 0.000 1.096 137 F CA 1.345 59.316 58.000 -0.049 0.000 1.275 137 F CB -1.537 37.417 39.000 -0.076 0.000 1.008 137 F HN -0.119 nan 8.300 nan 0.000 0.480 138 A N -0.070 122.817 122.820 0.111 0.000 1.969 138 A HA -0.174 4.146 4.320 0.000 0.000 0.218 138 A C 2.054 179.658 177.584 0.033 0.000 1.169 138 A CA 1.557 53.616 52.037 0.036 0.000 0.635 138 A CB -0.739 18.262 19.000 0.002 0.000 0.810 138 A HN 0.450 nan 8.150 nan 0.000 0.445 139 E N -0.297 119.917 120.200 0.022 0.000 2.268 139 E HA -0.172 4.178 4.350 0.000 0.000 0.195 139 E C 1.450 178.052 176.600 0.003 0.000 0.995 139 E CA 0.990 57.394 56.400 0.006 0.000 0.836 139 E CB -0.108 29.589 29.700 -0.005 0.000 0.763 139 E HN 0.736 nan 8.360 nan 0.000 0.491 140 Q N -0.672 119.134 119.800 0.010 0.000 2.280 140 Q HA 0.132 4.472 4.340 0.000 0.000 0.201 140 Q C 0.714 176.732 176.000 0.031 0.000 0.890 140 Q CA 0.309 56.121 55.803 0.015 0.000 0.947 140 Q CB 1.150 29.897 28.738 0.015 0.000 1.081 140 Q HN 0.362 nan 8.270 nan 0.000 0.502 141 G N 0.826 109.647 108.800 0.035 0.000 2.141 141 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 141 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 141 G C -0.071 174.838 174.900 0.016 0.000 0.982 141 G CA -0.124 45.001 45.100 0.041 0.000 0.662 141 G HN 0.242 nan 8.290 nan 0.000 0.527 142 L N -0.057 121.172 121.223 0.010 0.000 2.334 142 L HA 0.767 5.108 4.340 0.000 0.000 0.270 142 L C 0.546 177.343 176.870 -0.122 0.000 1.018 142 L CA -1.449 53.364 54.840 -0.045 0.000 0.811 142 L CB 1.972 44.044 42.059 0.022 0.000 1.271 142 L HN -0.087 nan 8.230 nan 0.000 0.443 143 V N 1.257 121.030 119.914 -0.234 0.000 2.481 143 V HA 0.727 4.847 4.120 0.000 0.000 0.286 143 V C 0.078 175.995 176.094 -0.294 0.000 1.042 143 V CA -0.360 61.742 62.300 -0.329 0.000 0.928 143 V CB 1.432 33.026 31.823 -0.382 0.000 0.986 143 V HN 0.855 nan 8.190 nan 0.000 0.462 144 A N 5.093 127.699 122.820 -0.355 0.000 2.393 144 A HA 0.888 5.208 4.320 0.000 0.000 0.306 144 A C -1.491 175.953 177.584 -0.232 0.000 1.050 144 A CA -0.522 51.330 52.037 -0.308 0.000 0.724 144 A CB 1.589 20.425 19.000 -0.273 0.000 1.248 144 A HN 0.778 nan 8.150 nan 0.000 0.424 145 L N 1.652 122.803 121.223 -0.119 0.000 2.381 145 L HA 0.837 5.177 4.340 0.000 0.000 0.274 145 L C -0.334 176.510 176.870 -0.045 0.000 0.988 145 L CA 0.149 54.993 54.840 0.007 0.000 0.824 145 L CB 1.956 44.075 42.059 0.099 0.000 1.263 145 L HN 0.721 nan 8.230 nan 0.000 0.410 146 S N 4.428 120.116 115.700 -0.021 0.000 2.569 146 S HA 0.933 5.403 4.470 0.000 0.000 0.280 146 S C -1.131 173.470 174.600 0.002 0.000 1.111 146 S CA -0.548 57.639 58.200 -0.021 0.000 0.887 146 S CB 1.269 64.462 63.200 -0.012 0.000 1.095 146 S HN 0.578 nan 8.310 nan 0.000 0.476 147 M N 2.692 122.287 119.600 -0.008 0.000 2.446 147 M HA 0.633 5.113 4.480 0.000 0.000 0.294 147 M C -1.492 174.792 176.300 -0.026 0.000 1.158 147 M CA -0.463 54.835 55.300 -0.003 0.000 0.899 147 M CB 2.196 34.802 32.600 0.009 0.000 1.687 147 M HN 0.310 nan 8.290 nan 0.000 0.455 148 V N 2.767 122.654 119.914 -0.044 0.000 2.733 148 V HA 0.579 4.699 4.120 0.000 0.000 0.306 148 V C -1.144 174.942 176.094 -0.013 0.000 1.084 148 V CA -1.004 61.258 62.300 -0.062 0.000 0.905 148 V CB 2.324 34.017 31.823 -0.215 0.000 1.010 148 V HN 0.974 nan 8.190 nan 0.000 0.424 149 N N 2.809 121.523 118.700 0.023 0.000 2.456 149 N HA 0.486 5.226 4.740 0.000 0.000 0.296 149 N C 0.049 175.627 175.510 0.114 0.000 1.102 149 N CA -0.213 52.880 53.050 0.072 0.000 0.924 149 N CB 2.335 40.876 38.487 0.091 0.000 1.186 149 N HN 0.633 nan 8.380 nan 0.000 0.492 150 S N 1.128 116.928 115.700 0.167 0.000 3.976 150 S HA 0.466 4.936 4.470 0.000 0.000 0.189 150 S C 0.662 175.465 174.600 0.339 0.000 0.917 150 S CA -0.443 57.899 58.200 0.236 0.000 1.552 150 S CB -0.047 63.292 63.200 0.232 0.000 0.676 150 S HN 0.756 nan 8.310 nan 0.000 0.738 151 M N 1.428 121.219 119.600 0.319 0.000 2.456 151 M HA 0.522 5.002 4.480 0.000 0.000 0.324 151 M C -1.092 175.285 176.300 0.128 0.000 1.124 151 M CA -0.278 55.188 55.300 0.276 0.000 0.959 151 M CB 0.399 33.197 32.600 0.329 0.000 1.692 151 M HN 0.380 nan 8.290 nan 0.000 0.444 152 T N 3.217 117.785 114.554 0.024 0.000 2.822 152 T HA 0.239 4.589 4.350 0.000 0.000 0.288 152 T C 0.836 175.579 174.700 0.071 0.000 0.991 152 T CA 0.734 62.874 62.100 0.067 0.000 1.176 152 T CB -0.746 68.133 68.868 0.019 0.000 0.951 152 T HN 0.952 nan 8.240 nan 0.000 0.526 153 C N 1.410 120.779 119.300 0.115 0.000 4.214 153 C HA 0.344 4.804 4.460 0.000 0.000 0.336 153 C C -0.263 174.808 174.990 0.134 0.000 2.348 153 C CA -0.686 58.408 59.018 0.128 0.000 1.505 153 C CB -0.852 26.996 27.740 0.179 0.000 2.638 153 C HN 0.515 nan 8.230 nan 0.000 0.514 154 V N 2.492 122.491 119.914 0.141 0.000 2.417 154 V HA 0.551 4.671 4.120 0.000 0.000 0.291 154 V C 0.093 176.208 176.094 0.035 0.000 1.024 154 V CA -0.219 62.167 62.300 0.142 0.000 0.861 154 V CB 1.754 33.727 31.823 0.249 0.000 0.985 154 V HN 0.248 nan 8.190 nan 0.000 0.436 155 V N 7.939 127.858 119.914 0.008 0.000 2.427 155 V HA 0.212 4.333 4.120 0.000 0.000 0.268 155 V C -2.070 173.962 176.094 -0.103 0.000 1.046 155 V CA -1.508 60.743 62.300 -0.082 0.000 0.970 155 V CB 0.906 32.699 31.823 -0.049 0.000 1.001 155 V HN 0.753 nan 8.190 nan 0.000 0.476 156 P HA 0.030 nan 4.420 nan 0.000 0.267 156 P C -0.176 177.102 177.300 -0.036 0.000 1.200 156 P CA -0.137 62.816 63.100 -0.245 0.000 0.772 156 P CB 0.239 31.593 31.700 -0.577 0.000 0.855 157 H N 1.836 120.914 119.070 0.013 0.000 3.157 157 H HA 0.218 4.775 4.556 0.000 0.000 0.299 157 H C 1.633 176.953 175.328 -0.012 0.000 0.961 157 H CA 2.205 58.264 56.048 0.019 0.000 1.428 157 H CB -0.655 29.147 29.762 0.067 0.000 1.459 157 H HN 0.727 nan 8.280 nan 0.000 0.566 158 G N 2.345 110.868 108.800 -0.463 0.000 2.199 158 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 158 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 158 G C 0.492 175.286 174.900 -0.176 0.000 0.982 158 G CA 0.283 45.199 45.100 -0.307 0.000 0.632 158 G HN 0.966 nan 8.290 nan 0.000 0.529 159 A N -0.110 122.614 122.820 -0.159 0.000 2.246 159 A HA 0.820 5.140 4.320 0.000 0.000 0.291 159 A C 1.345 178.853 177.584 -0.127 0.000 1.103 159 A CA 0.618 52.568 52.037 -0.146 0.000 0.844 159 A CB 0.421 19.311 19.000 -0.184 0.000 1.136 159 A HN 1.014 nan 8.150 nan 0.000 0.500 160 R N -1.305 119.126 120.500 -0.115 0.000 2.307 160 R HA 0.255 4.595 4.340 0.000 0.000 0.200 160 R C -0.299 175.949 176.300 -0.086 0.000 0.893 160 R CA -0.035 56.011 56.100 -0.091 0.000 1.042 160 R CB 0.285 30.538 30.300 -0.078 0.000 1.059 160 R HN 0.552 nan 8.270 nan 0.000 0.530 161 Q N 1.359 121.093 119.800 -0.110 0.000 2.451 161 Q HA 0.473 4.813 4.340 0.000 0.000 0.281 161 Q C -2.694 173.229 176.000 -0.129 0.000 1.099 161 Q CA -2.489 53.252 55.803 -0.103 0.000 0.806 161 Q CB 2.596 31.270 28.738 -0.107 0.000 1.419 161 Q HN -0.009 nan 8.270 nan 0.000 0.427 162 P HA 0.158 nan 4.420 nan 0.000 0.274 162 P C -0.233 176.984 177.300 -0.138 0.000 1.231 162 P CA -0.128 62.918 63.100 -0.090 0.000 0.790 162 P CB 1.371 33.062 31.700 -0.016 0.000 0.951 163 L N 1.070 122.197 121.223 -0.159 0.000 1.998 163 L HA 0.340 4.680 4.340 0.000 0.000 0.194 163 L C 0.103 177.068 176.870 0.159 0.000 1.198 163 L CA 0.474 55.227 54.840 -0.145 0.000 1.134 163 L CB -0.110 41.691 42.059 -0.430 0.000 2.366 163 L HN 0.017 nan 8.230 nan 0.000 0.504 164 F N 1.049 121.065 119.950 0.109 0.000 2.444 164 F HA 0.570 5.098 4.527 0.000 0.000 0.331 164 F C 1.473 177.353 175.800 0.133 0.000 1.167 164 F CA -0.538 57.545 58.000 0.138 0.000 1.262 164 F CB -0.407 38.655 39.000 0.104 0.000 1.196 164 F HN 0.110 nan 8.300 nan 0.000 0.583 165 G N -0.525 108.484 108.800 0.348 0.000 2.537 165 G HA2 0.381 4.342 3.960 0.000 0.000 0.297 165 G HA3 0.381 4.342 3.960 0.000 0.000 0.297 165 G C 0.603 175.644 174.900 0.235 0.000 1.310 165 G CA -0.043 45.206 45.100 0.248 0.000 1.027 165 G HN 0.687 nan 8.290 nan 0.000 0.505 166 T N -1.459 113.220 114.554 0.208 0.000 3.051 166 T HA -0.086 4.264 4.350 0.000 0.000 0.269 166 T C 0.759 175.555 174.700 0.159 0.000 1.127 166 T CA 0.434 62.654 62.100 0.199 0.000 1.107 166 T CB -0.402 68.592 68.868 0.211 0.000 0.898 166 T HN 0.491 nan 8.240 nan 0.000 0.517 167 N N 2.498 121.278 118.700 0.133 0.000 2.717 167 N HA -0.099 4.642 4.740 0.000 0.000 0.298 167 N C -2.619 172.935 175.510 0.072 0.000 1.128 167 N CA 0.652 53.752 53.050 0.083 0.000 0.778 167 N CB -0.469 38.048 38.487 0.051 0.000 0.972 167 N HN 0.447 nan 8.380 nan 0.000 0.573 168 P HA 0.352 nan 4.420 nan 0.000 0.279 168 P C 0.007 177.343 177.300 0.061 0.000 1.252 168 P CA -0.329 62.800 63.100 0.048 0.000 0.811 168 P CB 1.232 32.935 31.700 0.005 0.000 1.035 169 I N 0.686 121.332 120.570 0.126 0.000 2.498 169 I HA 0.597 4.767 4.170 0.000 0.000 0.290 169 I C -0.180 176.088 176.117 0.251 0.000 1.032 169 I CA -0.868 60.542 61.300 0.182 0.000 1.073 169 I CB 2.120 40.276 38.000 0.261 0.000 1.251 169 I HN 0.358 nan 8.210 nan 0.000 0.426 170 A N 5.732 128.609 122.820 0.094 0.000 2.401 170 A HA 0.878 5.198 4.320 0.000 0.000 0.310 170 A C -1.652 175.777 177.584 -0.258 0.000 1.075 170 A CA -0.435 51.569 52.037 -0.056 0.000 0.746 170 A CB 1.717 20.728 19.000 0.018 0.000 1.277 170 A HN 0.589 nan 8.150 nan 0.000 0.425 171 F N 0.925 120.384 119.950 -0.818 0.000 2.574 171 F HA 0.680 5.207 4.527 0.000 0.000 0.313 171 F C -0.000 175.569 175.800 -0.384 0.000 1.130 171 F CA -0.101 57.481 58.000 -0.698 0.000 0.936 171 F CB 2.025 40.329 39.000 -1.160 0.000 1.219 171 F HN 0.868 nan 8.300 nan 0.000 0.445 172 G N 3.278 111.527 108.800 -0.918 0.000 2.617 172 G HA2 0.791 4.751 3.960 0.000 0.000 0.306 172 G HA3 0.791 4.751 3.960 0.000 0.000 0.306 172 G C -2.130 172.318 174.900 -0.753 0.000 1.360 172 G CA -0.562 44.181 45.100 -0.596 0.000 0.983 172 G HN 1.086 nan 8.290 nan 0.000 0.496 173 A N 3.453 126.030 122.820 -0.404 0.000 2.486 173 A HA 0.962 5.282 4.320 0.000 0.000 0.300 173 A C -2.958 174.684 177.584 0.097 0.000 1.048 173 A CA -1.480 50.471 52.037 -0.143 0.000 0.696 173 A CB 2.558 21.616 19.000 0.096 0.000 1.278 173 A HN 0.533 nan 8.150 nan 0.000 0.405 174 P HA 0.490 nan 4.420 nan 0.000 0.277 174 P C -1.128 176.282 177.300 0.182 0.000 1.240 174 P CA -0.201 62.997 63.100 0.163 0.000 0.798 174 P CB 0.914 32.704 31.700 0.149 0.000 0.979 175 R N 0.410 120.954 120.500 0.072 0.000 2.621 175 R HA 0.693 5.033 4.340 0.000 0.000 0.284 175 R C 0.600 176.897 176.300 -0.005 0.000 0.998 175 R CA -0.945 55.162 56.100 0.012 0.000 0.895 175 R CB 1.008 31.306 30.300 -0.002 0.000 1.195 175 R HN 0.259 nan 8.270 nan 0.000 0.450 176 A N 2.359 125.165 122.820 -0.022 0.000 1.940 176 A HA -0.043 4.277 4.320 0.000 0.000 0.219 176 A C 1.521 179.086 177.584 -0.031 0.000 1.176 176 A CA 1.622 53.642 52.037 -0.028 0.000 0.631 176 A CB -0.570 18.408 19.000 -0.037 0.000 0.814 176 A HN 0.882 nan 8.150 nan 0.000 0.446 177 G N -1.573 107.210 108.800 -0.029 0.000 3.820 177 G HA2 0.512 4.472 3.960 0.000 0.000 0.293 177 G HA3 0.512 4.472 3.960 0.000 0.000 0.293 177 G C 0.280 175.157 174.900 -0.038 0.000 1.152 177 G CA 0.628 45.710 45.100 -0.029 0.000 0.921 177 G HN 1.138 nan 8.290 nan 0.000 0.544 178 G N -0.660 108.107 108.800 -0.055 0.000 2.321 178 G HA2 0.376 4.337 3.960 0.000 0.000 0.296 178 G HA3 0.376 4.337 3.960 0.000 0.000 0.296 178 G C -1.192 173.626 174.900 -0.137 0.000 1.287 178 G CA -0.839 44.204 45.100 -0.095 0.000 0.846 178 G HN 0.011 nan 8.290 nan 0.000 0.508 179 E N 0.487 120.529 120.200 -0.264 0.000 2.408 179 E HA 0.295 4.645 4.350 0.000 0.000 0.259 179 E C -2.087 174.407 176.600 -0.177 0.000 1.110 179 E CA -1.136 55.040 56.400 -0.373 0.000 0.929 179 E CB 0.268 29.344 29.700 -1.041 0.000 0.971 179 E HN 0.103 nan 8.360 nan 0.000 0.438 180 P HA 0.021 nan 4.420 nan 0.000 0.266 180 P C -0.227 177.165 177.300 0.153 0.000 1.195 180 P CA 0.400 63.540 63.100 0.067 0.000 0.768 180 P CB 0.315 32.066 31.700 0.085 0.000 0.838 181 I N 2.908 123.553 120.570 0.125 0.000 2.379 181 I HA 0.151 4.321 4.170 0.000 0.000 0.290 181 I C -0.104 176.095 176.117 0.137 0.000 1.063 181 I CA 0.127 61.527 61.300 0.166 0.000 1.351 181 I CB 0.360 38.472 38.000 0.186 0.000 1.410 181 I HN -0.006 nan 8.210 nan 0.000 0.505 182 V N 7.554 127.559 119.914 0.152 0.000 2.733 182 V HA 0.445 4.565 4.120 0.000 0.000 0.306 182 V C -0.609 175.582 176.094 0.162 0.000 1.084 182 V CA -0.694 61.659 62.300 0.088 0.000 0.905 182 V CB 1.792 33.641 31.823 0.043 0.000 1.010 182 V HN 0.522 nan 8.190 nan 0.000 0.424 183 F N 1.592 121.643 119.950 0.168 0.000 2.561 183 F HA 0.968 5.495 4.527 0.000 0.000 0.321 183 F C -0.904 174.973 175.800 0.127 0.000 1.065 183 F CA -1.538 56.528 58.000 0.110 0.000 0.934 183 F CB 1.930 40.992 39.000 0.103 0.000 1.215 183 F HN 0.469 nan 8.300 nan 0.000 0.471 184 D N 3.769 124.456 120.400 0.479 0.000 2.470 184 D HA 0.491 5.131 4.640 0.000 0.000 0.233 184 D C -1.935 174.520 176.300 0.258 0.000 1.372 184 D CA -0.207 54.002 54.000 0.349 0.000 0.994 184 D CB 1.417 42.408 40.800 0.318 0.000 1.377 184 D HN 0.832 nan 8.370 nan 0.000 0.586 185 L N 0.831 122.191 121.223 0.228 0.000 2.422 185 L HA 1.036 5.377 4.340 0.000 0.000 0.264 185 L C -0.382 176.499 176.870 0.018 0.000 0.984 185 L CA -1.250 53.612 54.840 0.037 0.000 0.819 185 L CB 1.574 43.543 42.059 -0.150 0.000 1.330 185 L HN 0.255 nan 8.230 nan 0.000 0.410 186 A N 0.855 123.673 122.820 -0.005 0.000 2.351 186 A HA 0.554 4.875 4.320 0.000 0.000 0.257 186 A C 1.059 178.668 177.584 0.041 0.000 1.087 186 A CA 0.239 52.303 52.037 0.045 0.000 0.798 186 A CB 0.323 19.372 19.000 0.081 0.000 1.033 186 A HN 1.032 nan 8.150 nan 0.000 0.488 187 T N -0.827 113.819 114.554 0.154 0.000 3.129 187 T HA 0.129 4.479 4.350 0.000 0.000 0.251 187 T C 0.844 175.789 174.700 0.410 0.000 1.117 187 T CA 0.509 62.816 62.100 0.344 0.000 1.034 187 T CB -0.709 68.323 68.868 0.274 0.000 0.968 187 T HN 0.840 nan 8.240 nan 0.000 0.526 188 S N 0.654 116.510 115.700 0.260 0.000 2.669 188 S HA 0.710 5.180 4.470 0.000 0.000 0.270 188 S C 1.644 176.382 174.600 0.230 0.000 1.225 188 S CA -0.440 57.906 58.200 0.243 0.000 0.991 188 S CB 1.174 64.498 63.200 0.206 0.000 0.987 188 S HN 0.293 nan 8.310 nan 0.000 0.552 189 A N 0.513 123.455 122.820 0.204 0.000 2.121 189 A HA 0.338 4.658 4.320 0.000 0.000 0.218 189 A C 0.785 178.434 177.584 0.108 0.000 1.154 189 A CA 0.720 52.859 52.037 0.170 0.000 0.679 189 A CB -0.687 18.398 19.000 0.141 0.000 0.795 189 A HN 0.893 nan 8.150 nan 0.000 0.458 190 I N -2.755 117.881 120.570 0.109 0.000 2.908 190 I HA 0.537 4.708 4.170 0.000 0.000 0.300 190 I C -0.794 175.394 176.117 0.119 0.000 1.385 190 I CA -1.102 60.250 61.300 0.087 0.000 1.004 190 I CB 1.743 39.782 38.000 0.065 0.000 1.309 190 I HN 0.062 nan 8.210 nan 0.000 0.449 191 A N 3.849 126.743 122.820 0.123 0.000 2.401 191 A HA 0.192 4.512 4.320 0.000 0.000 0.259 191 A C 0.641 178.341 177.584 0.194 0.000 1.103 191 A CA 0.233 52.381 52.037 0.185 0.000 0.789 191 A CB 0.136 19.270 19.000 0.224 0.000 1.035 191 A HN 0.998 nan 8.150 nan 0.000 0.491 192 H N 2.321 121.486 119.070 0.157 0.000 2.387 192 H HA -0.129 4.427 4.556 0.000 0.000 0.299 192 H C 2.004 177.406 175.328 0.122 0.000 1.099 192 H CA 2.739 58.877 56.048 0.151 0.000 1.315 192 H CB 0.016 29.896 29.762 0.196 0.000 1.380 192 H HN 0.731 nan 8.280 nan 0.000 0.513 193 G N -0.167 108.765 108.800 0.220 0.000 2.422 193 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 193 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 193 G C 1.345 176.178 174.900 -0.113 0.000 1.146 193 G CA 0.986 46.133 45.100 0.078 0.000 0.769 193 G HN 0.468 nan 8.290 nan 0.000 0.547 194 D N 0.096 120.458 120.400 -0.064 0.000 2.269 194 D HA -0.033 4.607 4.640 0.000 0.000 0.208 194 D C 2.648 178.879 176.300 -0.114 0.000 0.963 194 D CA 0.394 54.327 54.000 -0.111 0.000 0.864 194 D CB 0.257 41.041 40.800 -0.028 0.000 0.936 194 D HN 0.233 nan 8.370 nan 0.000 0.505 195 V N 1.277 121.130 119.914 -0.102 0.000 2.379 195 V HA -0.221 3.899 4.120 0.000 0.000 0.245 195 V C 2.459 178.475 176.094 -0.130 0.000 1.044 195 V CA 1.393 63.621 62.300 -0.119 0.000 1.036 195 V CB -0.419 31.299 31.823 -0.174 0.000 0.664 195 V HN 0.145 nan 8.190 nan 0.000 0.453 196 Q N -0.397 119.320 119.800 -0.139 0.000 2.084 196 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 196 Q C 2.295 178.256 176.000 -0.065 0.000 0.978 196 Q CA 1.675 57.462 55.803 -0.026 0.000 0.844 196 Q CB -0.211 28.644 28.738 0.195 0.000 0.898 196 Q HN 0.564 nan 8.270 nan 0.000 0.426 197 I N 0.655 121.067 120.570 -0.263 0.000 2.226 197 I HA -0.274 3.896 4.170 0.000 0.000 0.245 197 I C 2.426 178.451 176.117 -0.154 0.000 1.100 197 I CA 0.903 62.006 61.300 -0.329 0.000 1.374 197 I CB -0.410 37.299 38.000 -0.484 0.000 1.057 197 I HN 0.171 nan 8.210 nan 0.000 0.413 198 A N 0.809 123.557 122.820 -0.120 0.000 1.902 198 A HA -0.179 4.141 4.320 0.000 0.000 0.217 198 A C 2.550 180.106 177.584 -0.046 0.000 1.181 198 A CA 1.895 53.889 52.037 -0.073 0.000 0.623 198 A CB -0.814 18.151 19.000 -0.058 0.000 0.818 198 A HN 0.435 nan 8.150 nan 0.000 0.443 199 A N -0.562 122.236 122.820 -0.037 0.000 1.933 199 A HA -0.165 4.155 4.320 0.000 0.000 0.218 199 A C 2.265 179.850 177.584 0.002 0.000 1.175 199 A CA 1.695 53.725 52.037 -0.011 0.000 0.628 199 A CB -0.492 18.508 19.000 -0.001 0.000 0.814 199 A HN 0.543 nan 8.150 nan 0.000 0.444 200 R N 0.001 120.505 120.500 0.007 0.000 2.073 200 R HA -0.122 4.218 4.340 0.000 0.000 0.234 200 R C 1.478 177.781 176.300 0.005 0.000 1.134 200 R CA 1.690 57.806 56.100 0.027 0.000 0.952 200 R CB -0.222 30.113 30.300 0.060 0.000 0.850 200 R HN 0.656 nan 8.270 nan 0.000 0.433 201 E N -0.785 119.403 120.200 -0.020 0.000 2.511 201 E HA 0.048 4.398 4.350 0.000 0.000 0.196 201 E C 0.541 177.130 176.600 -0.018 0.000 1.066 201 E CA 0.382 56.767 56.400 -0.025 0.000 0.871 201 E CB 0.330 30.002 29.700 -0.047 0.000 0.863 201 E HN 0.622 nan 8.360 nan 0.000 0.520 202 G N 2.854 111.647 108.800 -0.012 0.000 2.249 202 G HA2 -0.347 3.613 3.960 0.000 0.000 0.273 202 G HA3 -0.347 3.613 3.960 0.000 0.000 0.273 202 G C 0.149 175.042 174.900 -0.011 0.000 1.036 202 G CA 0.908 46.003 45.100 -0.008 0.000 0.824 202 G HN 0.379 nan 8.290 nan 0.000 0.504 203 R N -1.364 119.125 120.500 -0.017 0.000 2.923 203 R HA 0.882 5.222 4.340 0.000 0.000 0.252 203 R C 0.027 176.318 176.300 -0.015 0.000 1.130 203 R CA -1.226 54.864 56.100 -0.017 0.000 1.043 203 R CB 1.282 31.569 30.300 -0.022 0.000 1.205 203 R HN 0.136 nan 8.270 nan 0.000 0.495 204 L N 0.870 122.087 121.223 -0.011 0.000 2.387 204 L HA 0.487 4.827 4.340 0.000 0.000 0.266 204 L C -0.041 176.823 176.870 -0.009 0.000 1.059 204 L CA -1.119 53.717 54.840 -0.008 0.000 0.801 204 L CB 0.941 42.998 42.059 -0.003 0.000 1.223 204 L HN 0.382 nan 8.230 nan 0.000 0.456 205 L N 0.739 121.959 121.223 -0.005 0.000 2.358 205 L HA 0.519 4.859 4.340 0.000 0.000 0.268 205 L C -2.242 174.631 176.870 0.005 0.000 1.032 205 L CA -1.924 52.915 54.840 -0.002 0.000 0.805 205 L CB 1.220 43.279 42.059 0.001 0.000 1.253 205 L HN 0.279 nan 8.230 nan 0.000 0.452 206 P HA 0.106 nan 4.420 nan 0.000 0.272 206 P C -0.859 176.452 177.300 0.018 0.000 1.223 206 P CA -0.205 62.902 63.100 0.013 0.000 0.784 206 P CB 0.647 32.357 31.700 0.015 0.000 0.923 207 A N 1.800 124.630 122.820 0.018 0.000 2.296 207 A HA 0.519 4.840 4.320 0.000 0.000 0.264 207 A C 1.315 178.916 177.584 0.028 0.000 1.097 207 A CA 0.307 52.357 52.037 0.021 0.000 0.811 207 A CB -1.024 17.986 19.000 0.017 0.000 1.072 207 A HN 0.835 nan 8.150 nan 0.000 0.495 208 G N -0.896 107.923 108.800 0.031 0.000 2.143 208 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 208 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 208 G C 0.479 175.409 174.900 0.051 0.000 0.991 208 G CA 0.898 46.021 45.100 0.039 0.000 0.689 208 G HN 0.641 nan 8.290 nan 0.000 0.522 209 M N -0.631 118.999 119.600 0.050 0.000 2.449 209 M HA 0.378 4.858 4.480 0.000 0.000 0.262 209 M C 1.195 177.535 176.300 0.066 0.000 1.152 209 M CA 1.105 56.443 55.300 0.064 0.000 1.104 209 M CB 1.214 33.849 32.600 0.058 0.000 1.416 209 M HN 0.498 nan 8.290 nan 0.000 0.519 210 G N 0.432 109.263 108.800 0.052 0.000 2.649 210 G HA2 0.606 4.566 3.960 0.000 0.000 0.290 210 G HA3 0.606 4.566 3.960 0.000 0.000 0.290 210 G C -1.682 173.241 174.900 0.038 0.000 1.426 210 G CA -0.586 44.545 45.100 0.051 0.000 0.794 210 G HN 0.032 nan 8.290 nan 0.000 0.483 211 V N -1.796 118.140 119.914 0.036 0.000 3.102 211 V HA 0.850 4.970 4.120 0.000 0.000 0.312 211 V C -0.528 175.581 176.094 0.026 0.000 1.135 211 V CA -0.793 61.522 62.300 0.025 0.000 1.022 211 V CB 1.774 33.606 31.823 0.016 0.000 1.056 211 V HN 0.972 nan 8.190 nan 0.000 0.436 212 D N 1.469 121.880 120.400 0.019 0.000 2.478 212 D HA 0.250 4.890 4.640 0.000 0.000 0.274 212 D C 1.251 177.561 176.300 0.017 0.000 1.234 212 D CA -0.270 53.742 54.000 0.020 0.000 1.069 212 D CB 0.402 41.211 40.800 0.016 0.000 1.113 212 D HN 0.758 nan 8.370 nan 0.000 0.571 213 R N -0.932 119.579 120.500 0.018 0.000 2.249 213 R HA -0.091 4.249 4.340 0.000 0.000 0.230 213 R C -0.026 176.276 176.300 0.005 0.000 1.121 213 R CA 1.179 57.287 56.100 0.014 0.000 0.997 213 R CB -0.457 29.853 30.300 0.016 0.000 0.867 213 R HN 0.324 nan 8.270 nan 0.000 0.465 214 D N 0.001 120.403 120.400 0.003 0.000 2.349 214 D HA 0.103 4.743 4.640 0.000 0.000 0.214 214 D C 0.851 177.147 176.300 -0.007 0.000 1.063 214 D CA 0.838 54.837 54.000 -0.003 0.000 0.847 214 D CB 0.927 41.726 40.800 -0.001 0.000 0.933 214 D HN 0.525 nan 8.370 nan 0.000 0.513 215 G N 1.280 110.078 108.800 -0.004 0.000 2.143 215 G HA2 -0.275 3.685 3.960 0.000 0.000 0.249 215 G HA3 -0.275 3.685 3.960 0.000 0.000 0.249 215 G C 0.255 175.152 174.900 -0.006 0.000 0.981 215 G CA -0.020 45.075 45.100 -0.009 0.000 0.665 215 G HN 0.301 nan 8.290 nan 0.000 0.528 216 L N 1.792 123.014 121.223 -0.001 0.000 2.357 216 L HA 0.459 4.799 4.340 0.000 0.000 0.273 216 L C -1.395 175.479 176.870 0.007 0.000 1.080 216 L CA -2.406 52.435 54.840 0.001 0.000 0.803 216 L CB 1.093 43.153 42.059 0.001 0.000 1.174 216 L HN -0.075 nan 8.230 nan 0.000 0.443 217 P HA -0.002 nan 4.420 nan 0.000 0.266 217 P C -0.542 176.766 177.300 0.013 0.000 1.195 217 P CA 0.182 63.290 63.100 0.013 0.000 0.768 217 P CB 1.136 32.843 31.700 0.012 0.000 0.838 218 T N 1.152 115.716 114.554 0.017 0.000 2.853 218 T HA 0.253 4.603 4.350 0.000 0.000 0.311 218 T C 0.015 174.725 174.700 0.016 0.000 1.307 218 T CA -0.374 61.735 62.100 0.015 0.000 1.019 218 T CB 1.329 70.207 68.868 0.016 0.000 1.264 218 T HN 0.362 nan 8.240 nan 0.000 0.497 219 Q N 0.423 120.230 119.800 0.012 0.000 2.164 219 Q HA 0.226 4.566 4.340 0.000 0.000 0.226 219 Q C -0.435 175.569 176.000 0.007 0.000 0.813 219 Q CA -0.039 55.770 55.803 0.010 0.000 0.978 219 Q CB 0.977 29.720 28.738 0.008 0.000 1.149 219 Q HN 0.608 nan 8.270 nan 0.000 0.489 220 E N 3.048 123.253 120.200 0.008 0.000 2.105 220 E HA 0.040 4.390 4.350 0.000 0.000 0.285 220 E C -1.775 174.828 176.600 0.005 0.000 1.055 220 E CA -1.705 54.698 56.400 0.006 0.000 0.843 220 E CB 0.975 30.680 29.700 0.008 0.000 1.067 220 E HN 0.066 nan 8.360 nan 0.000 0.398 221 P HA -0.204 nan 4.420 nan 0.000 0.216 221 P C 0.962 178.260 177.300 -0.003 0.000 1.150 221 P CA 1.107 64.199 63.100 -0.012 0.000 0.837 221 P CB 0.308 31.991 31.700 -0.027 0.000 0.786 222 R N 0.011 120.515 120.500 0.006 0.000 2.096 222 R HA -0.006 4.335 4.340 0.000 0.000 0.235 222 R C 2.437 178.752 176.300 0.025 0.000 1.127 222 R CA 1.457 57.567 56.100 0.017 0.000 0.968 222 R CB -1.445 28.866 30.300 0.017 0.000 0.861 222 R HN 0.193 nan 8.270 nan 0.000 0.440 223 A N 1.183 124.016 122.820 0.021 0.000 1.969 223 A HA -0.080 4.241 4.320 0.000 0.000 0.218 223 A C 2.238 179.842 177.584 0.034 0.000 1.169 223 A CA 0.983 53.035 52.037 0.025 0.000 0.635 223 A CB -0.355 18.657 19.000 0.020 0.000 0.810 223 A HN 0.161 nan 8.150 nan 0.000 0.445 224 I N -0.530 120.060 120.570 0.033 0.000 2.233 224 I HA -0.193 3.977 4.170 0.000 0.000 0.243 224 I C 2.237 178.397 176.117 0.072 0.000 1.093 224 I CA 0.930 62.259 61.300 0.048 0.000 1.380 224 I CB -0.285 37.737 38.000 0.037 0.000 1.067 224 I HN 0.257 nan 8.210 nan 0.000 0.413 225 L N 0.090 121.348 121.223 0.058 0.000 2.141 225 L HA -0.135 4.205 4.340 0.000 0.000 0.209 225 L C 0.282 177.216 176.870 0.107 0.000 1.094 225 L CA 0.893 55.791 54.840 0.097 0.000 0.763 225 L CB -0.406 41.688 42.059 0.060 0.000 0.908 225 L HN 0.203 nan 8.230 nan 0.000 0.437 226 D N 0.591 121.035 120.400 0.074 0.000 2.639 226 D HA 0.296 4.936 4.640 0.000 0.000 0.233 226 D C 1.127 177.462 176.300 0.058 0.000 1.161 226 D CA 0.641 54.681 54.000 0.066 0.000 1.003 226 D CB 0.602 41.431 40.800 0.049 0.000 1.034 226 D HN 0.304 nan 8.370 nan 0.000 0.514 227 G N 0.471 109.312 108.800 0.069 0.000 2.175 227 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 227 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 227 G C 0.793 175.721 174.900 0.047 0.000 0.982 227 G CA -0.115 45.017 45.100 0.052 0.000 0.641 227 G HN 0.663 nan 8.290 nan 0.000 0.527 228 G N -0.405 108.429 108.800 0.056 0.000 2.531 228 G HA2 0.931 4.891 3.960 0.000 0.000 0.253 228 G HA3 0.931 4.891 3.960 0.000 0.000 0.253 228 G C 0.087 175.026 174.900 0.065 0.000 1.439 228 G CA 0.759 45.889 45.100 0.050 0.000 1.056 228 G HN 1.778 nan 8.290 nan 0.000 0.555 229 A N -2.082 120.777 122.820 0.065 0.000 2.586 229 A HA 0.665 4.986 4.320 0.000 0.000 0.290 229 A C -1.234 176.402 177.584 0.086 0.000 1.086 229 A CA -0.617 51.468 52.037 0.081 0.000 0.665 229 A CB 0.580 19.611 19.000 0.051 0.000 1.279 229 A HN 0.642 nan 8.150 nan 0.000 0.423 230 L N 0.250 121.539 121.223 0.110 0.000 2.332 230 L HA 0.644 4.984 4.340 0.000 0.000 0.269 230 L C -0.590 176.344 176.870 0.107 0.000 1.016 230 L CA -0.755 54.154 54.840 0.115 0.000 0.809 230 L CB 1.440 43.591 42.059 0.153 0.000 1.280 230 L HN 0.626 nan 8.230 nan 0.000 0.447 231 L N 1.275 122.564 121.223 0.109 0.000 2.334 231 L HA 0.531 4.871 4.340 0.000 0.000 0.272 231 L C -2.349 174.608 176.870 0.146 0.000 1.020 231 L CA -1.924 52.982 54.840 0.110 0.000 0.812 231 L CB 1.674 43.788 42.059 0.091 0.000 1.264 231 L HN 0.249 nan 8.230 nan 0.000 0.439 232 P HA 0.110 nan 4.420 nan 0.000 0.274 232 P C -0.861 176.516 177.300 0.127 0.000 1.231 232 P CA -0.355 62.841 63.100 0.161 0.000 0.790 232 P CB 0.423 32.200 31.700 0.128 0.000 0.951 233 F N -0.164 119.815 119.950 0.048 0.000 2.406 233 F HA 0.527 5.054 4.527 0.000 0.000 0.327 233 F C 1.202 176.990 175.800 -0.019 0.000 1.153 233 F CA -0.127 57.882 58.000 0.015 0.000 1.218 233 F CB -0.453 38.548 39.000 0.002 0.000 1.215 233 F HN 0.617 nan 8.300 nan 0.000 0.570 234 G N 2.122 110.801 108.800 -0.202 0.000 2.356 234 G HA2 0.142 4.102 3.960 0.000 0.000 0.296 234 G HA3 0.142 4.102 3.960 0.000 0.000 0.296 234 G C 0.862 175.505 174.900 -0.427 0.000 1.022 234 G CA 0.567 45.444 45.100 -0.371 0.000 0.961 234 G HN 2.341 nan 8.290 nan 0.000 0.510 235 G N 0.622 109.278 108.800 -0.240 0.000 2.627 235 G HA2 -0.337 3.623 3.960 0.000 0.000 0.312 235 G HA3 -0.337 3.623 3.960 0.000 0.000 0.312 235 G C 1.171 175.828 174.900 -0.406 0.000 1.299 235 G CA 1.591 46.561 45.100 -0.217 0.000 0.989 235 G HN 1.988 nan 8.290 nan 0.000 0.547 236 H N 1.039 119.689 119.070 -0.701 0.000 2.457 236 H HA 0.023 4.579 4.556 0.000 0.000 0.297 236 H C 2.276 177.414 175.328 -0.316 0.000 1.092 236 H CA 1.709 57.353 56.048 -0.673 0.000 1.309 236 H CB -0.310 29.034 29.762 -0.698 0.000 1.382 236 H HN 0.627 nan 8.280 nan 0.000 0.535 237 K N 0.637 120.614 120.400 -0.705 0.000 2.062 237 K HA -0.003 4.317 4.320 0.000 0.000 0.205 237 K C 2.664 179.017 176.600 -0.412 0.000 1.051 237 K CA 0.892 56.899 56.287 -0.466 0.000 0.941 237 K CB -0.107 32.088 32.500 -0.509 0.000 0.719 237 K HN 0.389 nan 8.250 nan 0.000 0.440 238 G N 0.503 108.926 108.800 -0.628 0.000 2.422 238 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 238 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 238 G C 1.532 176.304 174.900 -0.213 0.000 1.140 238 G CA 0.854 45.529 45.100 -0.708 0.000 0.775 238 G HN 0.262 nan 8.290 nan 0.000 0.545 239 S N 0.580 116.217 115.700 -0.105 0.000 2.368 239 S HA 0.059 4.529 4.470 0.000 0.000 0.224 239 S C 2.735 177.382 174.600 0.079 0.000 1.029 239 S CA 1.537 59.809 58.200 0.120 0.000 0.988 239 S CB -0.399 62.931 63.200 0.217 0.000 0.838 239 S HN 0.517 nan 8.310 nan 0.000 0.462 240 A N 1.315 124.136 122.820 0.002 0.000 1.902 240 A HA 0.049 4.370 4.320 0.000 0.000 0.217 240 A C 2.163 179.712 177.584 -0.059 0.000 1.181 240 A CA 1.334 53.367 52.037 -0.008 0.000 0.623 240 A CB -0.748 18.247 19.000 -0.009 0.000 0.818 240 A HN 0.569 nan 8.150 nan 0.000 0.443 241 L N -0.835 120.349 121.223 -0.065 0.000 2.093 241 L HA -0.133 4.207 4.340 0.000 0.000 0.208 241 L C 2.889 179.711 176.870 -0.080 0.000 1.085 241 L CA 1.399 56.218 54.840 -0.035 0.000 0.755 241 L CB -0.374 41.706 42.059 0.035 0.000 0.904 241 L HN 0.490 nan 8.230 nan 0.000 0.435 242 S N -0.190 115.428 115.700 -0.136 0.000 2.383 242 S HA -0.228 4.242 4.470 0.000 0.000 0.227 242 S C 2.054 176.245 174.600 -0.681 0.000 1.026 242 S CA 1.290 59.312 58.200 -0.297 0.000 0.981 242 S CB -0.137 62.939 63.200 -0.207 0.000 0.818 242 S HN 0.368 nan 8.310 nan 0.000 0.472 243 M N 0.579 119.719 119.600 -0.766 0.000 2.117 243 M HA -0.096 4.384 4.480 0.000 0.000 0.262 243 M C 2.227 178.360 176.300 -0.279 0.000 1.065 243 M CA 1.887 56.782 55.300 -0.675 0.000 1.114 243 M CB -0.288 32.188 32.600 -0.207 0.000 1.361 243 M HN 0.523 nan 8.290 nan 0.000 0.408 244 M N -0.107 119.395 119.600 -0.163 0.000 2.108 244 M HA -0.183 4.297 4.480 0.000 0.000 0.261 244 M C 1.675 177.947 176.300 -0.046 0.000 1.066 244 M CA 1.660 56.922 55.300 -0.063 0.000 1.107 244 M CB -0.180 32.401 32.600 -0.031 0.000 1.356 244 M HN 0.225 nan 8.290 nan 0.000 0.406 245 V N 0.964 120.831 119.914 -0.077 0.000 2.343 245 V HA -0.238 3.882 4.120 0.000 0.000 0.247 245 V C 2.382 178.476 176.094 -0.000 0.000 1.051 245 V CA 1.825 64.106 62.300 -0.032 0.000 1.036 245 V CB -0.888 30.917 31.823 -0.030 0.000 0.654 245 V HN 0.487 nan 8.190 nan 0.000 0.451 246 E N 0.188 120.368 120.200 -0.033 0.000 2.058 246 E HA -0.193 4.157 4.350 0.000 0.000 0.194 246 E C 2.235 179.013 176.600 0.296 0.000 0.997 246 E CA 1.312 57.794 56.400 0.137 0.000 0.801 246 E CB -0.357 29.369 29.700 0.043 0.000 0.746 246 E HN 0.522 nan 8.360 nan 0.000 0.450 247 L N 0.315 121.653 121.223 0.192 0.000 2.083 247 L HA -0.156 4.184 4.340 0.000 0.000 0.209 247 L C 2.562 179.504 176.870 0.121 0.000 1.083 247 L CA 0.810 55.782 54.840 0.220 0.000 0.752 247 L CB -0.319 41.813 42.059 0.123 0.000 0.899 247 L HN 0.093 nan 8.230 nan 0.000 0.433 248 L N -0.938 120.325 121.223 0.066 0.000 2.102 248 L HA -0.004 4.336 4.340 0.000 0.000 0.202 248 L C 2.722 179.599 176.870 0.011 0.000 1.076 248 L CA 0.861 55.720 54.840 0.032 0.000 0.761 248 L CB -0.539 41.530 42.059 0.017 0.000 0.921 248 L HN 0.155 nan 8.230 nan 0.000 0.444 249 A N -0.549 122.277 122.820 0.011 0.000 2.067 249 A HA 0.165 4.485 4.320 0.000 0.000 0.217 249 A C 2.124 179.678 177.584 -0.049 0.000 1.156 249 A CA 1.512 53.542 52.037 -0.011 0.000 0.683 249 A CB -0.202 18.797 19.000 -0.001 0.000 0.808 249 A HN 0.407 nan 8.150 nan 0.000 0.455 250 A N -1.538 121.243 122.820 -0.066 0.000 2.016 250 A HA 0.461 4.782 4.320 0.000 0.000 0.202 250 A C 2.257 179.632 177.584 -0.347 0.000 1.632 250 A CA 1.119 53.013 52.037 -0.238 0.000 0.891 250 A CB -1.107 17.707 19.000 -0.309 0.000 1.103 250 A HN 0.616 nan 8.150 nan 0.000 0.547 251 G N 0.290 108.935 108.800 -0.258 0.000 2.476 251 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 251 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 251 G C 1.570 176.417 174.900 -0.088 0.000 1.164 251 G CA 1.356 46.349 45.100 -0.180 0.000 0.768 251 G HN 0.446 nan 8.290 nan 0.000 0.560 252 L N 0.769 121.977 121.223 -0.024 0.000 2.209 252 L HA 0.048 4.388 4.340 0.000 0.000 0.207 252 L C 3.203 180.083 176.870 0.016 0.000 1.094 252 L CA 1.887 56.738 54.840 0.018 0.000 0.790 252 L CB -0.227 41.866 42.059 0.057 0.000 0.932 252 L HN 0.416 nan 8.230 nan 0.000 0.447 253 T N -4.006 110.533 114.554 -0.026 0.000 2.942 253 T HA 0.115 4.465 4.350 0.000 0.000 0.265 253 T C 1.486 176.146 174.700 -0.066 0.000 1.062 253 T CA 0.804 62.892 62.100 -0.020 0.000 1.139 253 T CB 0.118 68.960 68.868 -0.043 0.000 0.883 253 T HN 0.515 nan 8.240 nan 0.000 0.468 254 G N 0.451 109.167 108.800 -0.140 0.000 2.184 254 G HA2 0.016 3.976 3.960 0.000 0.000 0.206 254 G HA3 0.016 3.976 3.960 0.000 0.000 0.206 254 G C 0.439 175.186 174.900 -0.255 0.000 0.995 254 G CA -0.081 44.914 45.100 -0.175 0.000 0.651 254 G HN 0.969 nan 8.290 nan 0.000 0.511 255 G N -0.178 108.458 108.800 -0.274 0.000 2.616 255 G HA2 0.456 4.416 3.960 0.000 0.000 0.268 255 G HA3 0.456 4.416 3.960 0.000 0.000 0.268 255 G C 0.076 174.695 174.900 -0.468 0.000 1.213 255 G CA -0.271 44.613 45.100 -0.360 0.000 0.926 255 G HN 0.280 nan 8.290 nan 0.000 0.523 256 N N -0.582 117.805 118.700 -0.521 0.000 2.518 256 N HA 0.146 4.887 4.740 0.000 0.000 0.266 256 N C -0.170 175.130 175.510 -0.350 0.000 1.196 256 N CA 0.031 52.812 53.050 -0.450 0.000 0.947 256 N CB 0.610 38.888 38.487 -0.348 0.000 1.098 256 N HN 0.167 nan 8.380 nan 0.000 0.450 257 F N 0.343 120.058 119.950 -0.391 0.000 2.435 257 F HA 0.020 4.547 4.527 0.000 0.000 0.316 257 F C 2.120 177.621 175.800 -0.498 0.000 1.220 257 F CA -0.267 57.404 58.000 -0.548 0.000 1.241 257 F CB 0.131 38.457 39.000 -1.122 0.000 1.234 257 F HN 0.397 nan 8.300 nan 0.000 0.569 258 S N 0.586 116.221 115.700 -0.108 0.000 2.440 258 S HA -0.195 4.275 4.470 0.000 0.000 0.238 258 S C 1.229 175.699 174.600 -0.216 0.000 1.010 258 S CA 1.218 59.441 58.200 0.038 0.000 0.972 258 S CB -0.640 62.669 63.200 0.181 0.000 0.774 258 S HN 0.587 nan 8.310 nan 0.000 0.501 259 F N 0.497 120.404 119.950 -0.072 0.000 2.678 259 F HA 0.482 5.009 4.527 0.000 0.000 0.305 259 F C 0.848 176.521 175.800 -0.212 0.000 1.090 259 F CA -0.669 57.197 58.000 -0.224 0.000 1.272 259 F CB -0.356 38.576 39.000 -0.113 0.000 1.060 259 F HN 0.030 nan 8.300 nan 0.000 0.576 260 E N 1.615 121.622 120.200 -0.322 0.000 2.370 260 E HA 0.183 4.533 4.350 0.000 0.000 0.194 260 E C -0.856 175.753 176.600 0.015 0.000 1.057 260 E CA -0.283 56.053 56.400 -0.106 0.000 1.011 260 E CB 0.024 29.637 29.700 -0.145 0.000 1.132 260 E HN 0.495 nan 8.360 nan 0.000 0.450 261 F N -1.207 118.733 119.950 -0.016 0.000 2.613 261 F HA 0.631 5.159 4.527 0.000 0.000 0.310 261 F C -1.298 174.533 175.800 0.051 0.000 1.085 261 F CA -1.700 56.381 58.000 0.135 0.000 0.945 261 F CB 1.539 40.718 39.000 0.298 0.000 1.298 261 F HN -0.300 nan 8.300 nan 0.000 0.455 262 D N 2.047 122.671 120.400 0.374 0.000 2.788 262 D HA 0.377 5.017 4.640 0.000 0.000 0.247 262 D C -0.993 175.422 176.300 0.192 0.000 1.236 262 D CA -0.533 53.512 54.000 0.076 0.000 0.898 262 D CB 1.100 41.957 40.800 0.095 0.000 1.401 262 D HN 0.679 nan 8.370 nan 0.000 0.549 263 W N 3.464 124.703 121.300 -0.101 0.000 3.067 263 W HA 0.283 4.944 4.660 0.000 0.000 0.417 263 W C 1.078 177.540 176.519 -0.094 0.000 1.029 263 W CA -0.249 56.836 57.345 -0.433 0.000 1.992 263 W CB -1.432 27.350 29.460 -1.130 0.000 1.122 263 W HN 0.302 nan 8.180 nan 0.000 0.681 264 S N 0.684 116.573 115.700 0.315 0.000 2.442 264 S HA -0.152 4.318 4.470 0.000 0.000 0.236 264 S C 1.450 176.160 174.600 0.183 0.000 1.007 264 S CA 0.853 59.196 58.200 0.237 0.000 0.965 264 S CB -0.186 63.105 63.200 0.153 0.000 0.773 264 S HN 0.121 nan 8.310 nan 0.000 0.504 265 K N 0.753 121.295 120.400 0.237 0.000 2.374 265 K HA 0.194 4.514 4.320 0.000 0.000 0.196 265 K C -0.571 175.986 176.600 -0.072 0.000 1.023 265 K CA 0.239 56.586 56.287 0.100 0.000 1.103 265 K CB -0.090 32.472 32.500 0.102 0.000 0.848 265 K HN 0.588 nan 8.250 nan 0.000 0.528 266 H N 0.418 119.544 119.070 0.092 0.000 2.423 266 H HA 0.271 4.828 4.556 0.000 0.000 0.237 266 H C -2.624 172.668 175.328 -0.061 0.000 1.391 266 H CA -2.127 53.953 56.048 0.054 0.000 1.453 266 H CB 0.643 30.489 29.762 0.140 0.000 1.484 266 H HN -0.130 nan 8.280 nan 0.000 0.505 267 P HA 0.058 nan 4.420 nan 0.000 0.261 267 P C 1.123 178.376 177.300 -0.078 0.000 1.183 267 P CA 1.299 64.375 63.100 -0.040 0.000 0.761 267 P CB 0.770 32.458 31.700 -0.020 0.000 0.785 268 G N 2.289 110.987 108.800 -0.169 0.000 2.213 268 G HA2 -0.163 3.797 3.960 0.000 0.000 0.226 268 G HA3 -0.163 3.797 3.960 0.000 0.000 0.226 268 G C 0.414 175.123 174.900 -0.319 0.000 0.992 268 G CA -0.099 44.889 45.100 -0.187 0.000 0.632 268 G HN 0.829 nan 8.290 nan 0.000 0.511 269 A N 0.024 122.564 122.820 -0.466 0.000 2.488 269 A HA 0.649 4.969 4.320 0.000 0.000 0.249 269 A C 0.954 177.801 177.584 -1.229 0.000 1.083 269 A CA 1.448 53.041 52.037 -0.741 0.000 0.768 269 A CB 0.321 18.709 19.000 -1.020 0.000 1.017 269 A HN 0.541 nan 8.150 nan 0.000 0.496 270 Q N 0.154 119.410 119.800 -0.905 0.000 2.101 270 Q HA 0.056 4.396 4.340 0.000 0.000 0.236 270 Q C 0.024 175.810 176.000 -0.357 0.000 0.772 270 Q CA 0.512 55.812 55.803 -0.838 0.000 0.944 270 Q CB 0.736 29.241 28.738 -0.388 0.000 1.171 270 Q HN 0.934 nan 8.270 nan 0.000 0.463 271 T N 0.153 114.600 114.554 -0.178 0.000 2.817 271 T HA 0.422 4.773 4.350 0.000 0.000 0.293 271 T C -2.711 172.335 174.700 0.577 0.000 0.964 271 T CA -1.901 60.291 62.100 0.153 0.000 1.085 271 T CB 1.297 70.274 68.868 0.183 0.000 0.921 271 T HN -0.228 nan 8.240 nan 0.000 0.502 272 P HA 0.150 nan 4.420 nan 0.000 0.271 272 P C -1.181 175.858 177.300 -0.435 0.000 1.218 272 P CA -0.389 62.673 63.100 -0.063 0.000 0.780 272 P CB 0.339 32.138 31.700 0.165 0.000 0.901 273 W N 5.160 125.692 121.300 -1.280 0.000 2.351 273 W HA 0.363 5.023 4.660 0.000 0.000 0.320 273 W C -0.219 175.908 176.519 -0.653 0.000 0.947 273 W CA -0.253 56.403 57.345 -1.150 0.000 1.565 273 W CB -0.157 28.658 29.460 -1.075 0.000 1.409 273 W HN 0.471 nan 8.180 nan 0.000 0.399 274 T N 1.081 115.418 114.554 -0.362 0.000 1.832 274 T HA 0.877 5.228 4.350 0.000 0.000 0.171 274 T C 0.434 175.012 174.700 -0.202 0.000 0.718 274 T CA 0.322 62.258 62.100 -0.275 0.000 0.980 274 T CB 1.075 69.888 68.868 -0.091 0.000 3.173 274 T HN 0.501 nan 8.240 nan 0.000 0.399 275 G N -0.277 108.470 108.800 -0.088 0.000 2.488 275 G HA2 0.556 4.516 3.960 0.000 0.000 0.301 275 G HA3 0.556 4.516 3.960 0.000 0.000 0.301 275 G C -2.244 172.659 174.900 0.004 0.000 1.339 275 G CA -0.533 44.539 45.100 -0.047 0.000 0.803 275 G HN 0.792 nan 8.290 nan 0.000 0.482 276 Q N -0.920 118.888 119.800 0.013 0.000 2.320 276 Q HA 0.625 4.965 4.340 0.000 0.000 0.272 276 Q C -2.264 173.735 176.000 -0.001 0.000 1.023 276 Q CA -0.761 55.056 55.803 0.023 0.000 0.855 276 Q CB 2.605 31.396 28.738 0.088 0.000 1.367 276 Q HN 0.682 nan 8.270 nan 0.000 0.406 277 L N 3.830 125.042 121.223 -0.018 0.000 2.346 277 L HA 0.679 5.019 4.340 0.000 0.000 0.276 277 L C -2.029 174.802 176.870 -0.064 0.000 1.006 277 L CA -0.424 54.387 54.840 -0.049 0.000 0.817 277 L CB 1.782 43.813 42.059 -0.048 0.000 1.272 277 L HN 0.721 nan 8.230 nan 0.000 0.421 278 L N 5.822 126.978 121.223 -0.111 0.000 2.410 278 L HA 0.581 4.921 4.340 0.000 0.000 0.270 278 L C -0.904 175.834 176.870 -0.220 0.000 0.983 278 L CA -0.074 54.675 54.840 -0.151 0.000 0.822 278 L CB 2.009 43.974 42.059 -0.155 0.000 1.285 278 L HN 0.432 nan 8.230 nan 0.000 0.409 279 I N 3.259 123.697 120.570 -0.220 0.000 2.389 279 I HA 0.539 4.709 4.170 0.000 0.000 0.288 279 I C -0.864 175.080 176.117 -0.288 0.000 0.999 279 I CA -0.839 60.327 61.300 -0.225 0.000 1.129 279 I CB 1.946 39.860 38.000 -0.142 0.000 1.288 279 I HN 0.180 nan 8.210 nan 0.000 0.444 280 V N 7.514 127.232 119.914 -0.327 0.000 2.495 280 V HA 0.542 4.663 4.120 0.000 0.000 0.298 280 V C -0.120 175.837 176.094 -0.229 0.000 1.031 280 V CA -0.451 61.624 62.300 -0.376 0.000 0.871 280 V CB 2.067 33.567 31.823 -0.538 0.000 0.988 280 V HN 0.483 nan 8.190 nan 0.000 0.432 281 I N 3.018 123.468 120.570 -0.199 0.000 2.608 281 I HA 0.423 4.593 4.170 0.000 0.000 0.295 281 I C -0.929 175.102 176.117 -0.143 0.000 1.049 281 I CA -0.624 60.586 61.300 -0.150 0.000 1.063 281 I CB 2.357 40.271 38.000 -0.142 0.000 1.248 281 I HN 0.527 nan 8.210 nan 0.000 0.424 282 D N 7.850 128.189 120.400 -0.101 0.000 2.411 282 D HA 0.223 4.863 4.640 0.000 0.000 0.225 282 D C -1.454 174.788 176.300 -0.097 0.000 1.156 282 D CA -2.416 51.537 54.000 -0.079 0.000 0.874 282 D CB 1.271 42.050 40.800 -0.036 0.000 1.034 282 D HN 0.217 nan 8.370 nan 0.000 0.502 283 P HA -0.094 nan 4.420 nan 0.000 0.221 283 P C 0.002 177.288 177.300 -0.022 0.000 1.145 283 P CA 0.796 63.778 63.100 -0.196 0.000 0.795 283 P CB 0.511 31.855 31.700 -0.593 0.000 0.775 284 D N -0.705 119.706 120.400 0.019 0.000 2.363 284 D HA 0.046 4.687 4.640 0.000 0.000 0.214 284 D C 0.535 176.849 176.300 0.024 0.000 1.093 284 D CA -0.020 54.013 54.000 0.055 0.000 0.837 284 D CB -0.173 40.692 40.800 0.108 0.000 0.948 284 D HN 0.080 nan 8.370 nan 0.000 0.507 285 K N 0.822 121.226 120.400 0.006 0.000 2.437 285 K HA 0.182 4.502 4.320 0.000 0.000 0.277 285 K C 1.188 177.790 176.600 0.003 0.000 1.073 285 K CA 0.640 56.928 56.287 0.003 0.000 1.105 285 K CB -0.292 32.204 32.500 -0.007 0.000 0.881 285 K HN 0.162 nan 8.250 nan 0.000 0.475 286 G N 2.474 111.276 108.800 0.003 0.000 2.187 286 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 286 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 286 G C 0.249 175.146 174.900 -0.005 0.000 1.000 286 G CA 0.435 45.535 45.100 -0.000 0.000 0.718 286 G HN 0.909 nan 8.290 nan 0.000 0.519 287 A N -0.650 122.166 122.820 -0.007 0.000 2.286 287 A HA 0.757 5.077 4.320 0.000 0.000 0.286 287 A C 1.329 178.884 177.584 -0.048 0.000 1.097 287 A CA 0.642 52.669 52.037 -0.016 0.000 0.821 287 A CB 1.095 20.096 19.000 0.001 0.000 1.076 287 A HN 1.492 nan 8.150 nan 0.000 0.490 288 G N -0.318 108.452 108.800 -0.049 0.000 3.707 288 G HA2 0.470 4.430 3.960 0.000 0.000 0.286 288 G HA3 0.470 4.430 3.960 0.000 0.000 0.286 288 G C 0.072 174.909 174.900 -0.105 0.000 1.112 288 G CA 0.329 45.388 45.100 -0.069 0.000 0.861 288 G HN 0.942 nan 8.290 nan 0.000 0.534 289 Q N -1.314 118.399 119.800 -0.146 0.000 2.737 289 Q HA 0.443 4.783 4.340 0.000 0.000 0.307 289 Q C -1.665 174.188 176.000 -0.246 0.000 0.905 289 Q CA -1.092 54.611 55.803 -0.166 0.000 0.753 289 Q CB 1.323 30.038 28.738 -0.038 0.000 1.463 289 Q HN 0.084 nan 8.270 nan 0.000 0.455 290 H N 0.663 119.765 119.070 0.055 0.000 2.638 290 H HA 0.242 4.798 4.556 0.000 0.000 0.317 290 H C -0.507 174.875 175.328 0.091 0.000 1.006 290 H CA -0.752 55.342 56.048 0.077 0.000 1.222 290 H CB 1.143 30.933 29.762 0.047 0.000 1.419 290 H HN 0.733 nan 8.280 nan 0.000 0.489 291 F N 3.741 123.770 119.950 0.133 0.000 2.120 291 F HA -0.261 4.267 4.527 0.000 0.000 0.300 291 F C 2.137 177.984 175.800 0.079 0.000 1.095 291 F CA 1.950 60.003 58.000 0.087 0.000 1.249 291 F CB 0.014 39.057 39.000 0.072 0.000 0.995 291 F HN 0.619 nan 8.300 nan 0.000 0.480 292 A N -0.120 122.785 122.820 0.141 0.000 2.024 292 A HA -0.217 4.103 4.320 0.000 0.000 0.220 292 A C 2.129 179.660 177.584 -0.089 0.000 1.164 292 A CA 1.719 53.764 52.037 0.014 0.000 0.643 292 A CB -0.628 18.421 19.000 0.082 0.000 0.806 292 A HN 0.565 nan 8.150 nan 0.000 0.451 293 Q N -0.698 119.079 119.800 -0.039 0.000 2.096 293 Q HA -0.070 4.270 4.340 0.000 0.000 0.197 293 Q C 2.216 178.156 176.000 -0.100 0.000 0.964 293 Q CA 0.826 56.606 55.803 -0.038 0.000 0.838 293 Q CB -0.318 28.441 28.738 0.036 0.000 0.906 293 Q HN 0.545 nan 8.270 nan 0.000 0.444 294 R N 0.776 121.178 120.500 -0.163 0.000 2.073 294 R HA -0.064 4.277 4.340 0.000 0.000 0.234 294 R C 2.420 178.556 176.300 -0.273 0.000 1.134 294 R CA 1.607 57.587 56.100 -0.201 0.000 0.952 294 R CB -1.039 29.129 30.300 -0.220 0.000 0.850 294 R HN 0.369 nan 8.270 nan 0.000 0.433 295 S N 0.818 116.237 115.700 -0.467 0.000 2.382 295 S HA -0.149 4.321 4.470 0.000 0.000 0.228 295 S C 1.958 176.456 174.600 -0.170 0.000 1.027 295 S CA 1.268 59.251 58.200 -0.361 0.000 0.991 295 S CB -0.103 62.819 63.200 -0.463 0.000 0.823 295 S HN 0.208 nan 8.310 nan 0.000 0.469 296 E N 1.857 121.974 120.200 -0.139 0.000 2.106 296 E HA -0.127 4.223 4.350 0.000 0.000 0.192 296 E C 1.977 178.538 176.600 -0.066 0.000 0.984 296 E CA 1.489 57.844 56.400 -0.076 0.000 0.806 296 E CB -0.465 29.202 29.700 -0.054 0.000 0.750 296 E HN 0.639 nan 8.360 nan 0.000 0.458 297 E N -0.220 119.936 120.200 -0.074 0.000 2.110 297 E HA -0.145 4.205 4.350 0.000 0.000 0.193 297 E C 1.909 178.473 176.600 -0.061 0.000 0.988 297 E CA 0.989 57.356 56.400 -0.055 0.000 0.804 297 E CB -0.495 29.174 29.700 -0.051 0.000 0.745 297 E HN 0.338 nan 8.360 nan 0.000 0.458 298 L N -0.341 120.834 121.223 -0.079 0.000 2.046 298 L HA -0.092 4.248 4.340 0.000 0.000 0.208 298 L C 2.209 179.020 176.870 -0.098 0.000 1.077 298 L CA 1.373 56.169 54.840 -0.072 0.000 0.747 298 L CB -0.504 41.516 42.059 -0.064 0.000 0.896 298 L HN 0.108 nan 8.230 nan 0.000 0.432 299 V N -0.025 119.820 119.914 -0.115 0.000 2.343 299 V HA -0.288 3.832 4.120 0.000 0.000 0.247 299 V C 2.769 178.696 176.094 -0.279 0.000 1.051 299 V CA 2.094 64.268 62.300 -0.210 0.000 1.036 299 V CB -0.779 30.961 31.823 -0.139 0.000 0.654 299 V HN 0.531 nan 8.190 nan 0.000 0.451 300 R N -0.323 120.117 120.500 -0.099 0.000 2.081 300 R HA -0.188 4.152 4.340 0.000 0.000 0.235 300 R C 2.407 178.697 176.300 -0.016 0.000 1.131 300 R CA 1.569 57.667 56.100 -0.002 0.000 0.960 300 R CB -0.174 30.135 30.300 0.016 0.000 0.856 300 R HN 0.466 nan 8.270 nan 0.000 0.436 301 Q N 0.439 120.212 119.800 -0.045 0.000 2.167 301 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 301 Q C 2.258 178.233 176.000 -0.041 0.000 0.970 301 Q CA 1.116 56.902 55.803 -0.029 0.000 0.855 301 Q CB -0.105 28.614 28.738 -0.030 0.000 0.911 301 Q HN 0.434 nan 8.270 nan 0.000 0.438 302 L N 0.033 121.193 121.223 -0.106 0.000 2.056 302 L HA -0.198 4.143 4.340 0.000 0.000 0.207 302 L C 2.386 179.221 176.870 -0.058 0.000 1.078 302 L CA 1.027 55.800 54.840 -0.112 0.000 0.749 302 L CB -0.470 41.479 42.059 -0.184 0.000 0.901 302 L HN 0.278 nan 8.230 nan 0.000 0.433 303 H N -0.547 118.526 119.070 0.005 0.000 2.389 303 H HA -0.054 4.503 4.556 0.000 0.000 0.299 303 H C 2.236 177.564 175.328 0.001 0.000 1.081 303 H CA 1.204 57.254 56.048 0.003 0.000 1.345 303 H CB -0.598 29.165 29.762 0.001 0.000 1.393 303 H HN 0.325 nan 8.280 nan 0.000 0.520 304 G N 0.746 109.613 108.800 0.112 0.000 2.442 304 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 304 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 304 G C 1.629 176.553 174.900 0.041 0.000 1.141 304 G CA 1.610 46.747 45.100 0.061 0.000 0.763 304 G HN 0.450 nan 8.290 nan 0.000 0.554 305 V N -2.395 117.538 119.914 0.032 0.000 3.623 305 V HA 0.573 4.693 4.120 0.000 0.000 0.271 305 V C 1.618 177.729 176.094 0.027 0.000 1.248 305 V CA 0.545 62.858 62.300 0.021 0.000 1.156 305 V CB -0.535 31.294 31.823 0.009 0.000 0.870 305 V HN 1.109 nan 8.190 nan 0.000 0.453 306 G N 0.031 108.859 108.800 0.046 0.000 2.163 306 G HA2 -0.263 3.697 3.960 0.000 0.000 0.213 306 G HA3 -0.263 3.697 3.960 0.000 0.000 0.213 306 G C 0.129 175.062 174.900 0.055 0.000 0.991 306 G CA 0.244 45.372 45.100 0.046 0.000 0.653 306 G HN 0.739 nan 8.290 nan 0.000 0.518 307 Q N 0.610 120.449 119.800 0.065 0.000 2.389 307 Q HA 0.444 4.784 4.340 0.000 0.000 0.244 307 Q C 1.251 177.333 176.000 0.135 0.000 1.056 307 Q CA -0.124 55.718 55.803 0.065 0.000 0.908 307 Q CB 0.268 29.023 28.738 0.029 0.000 1.273 307 Q HN 0.628 nan 8.270 nan 0.000 0.471 308 E N 2.833 123.096 120.200 0.105 0.000 2.158 308 E HA -0.073 4.277 4.350 0.000 0.000 0.191 308 E C 0.346 177.016 176.600 0.115 0.000 0.982 308 E CA 0.507 56.974 56.400 0.111 0.000 0.823 308 E CB 0.330 30.057 29.700 0.046 0.000 0.766 308 E HN 0.358 nan 8.360 nan 0.000 0.468 309 R N 1.405 121.952 120.500 0.078 0.000 2.239 309 R HA 0.238 4.578 4.340 0.000 0.000 0.332 309 R C -1.241 175.094 176.300 0.058 0.000 0.988 309 R CA -0.434 55.704 56.100 0.063 0.000 0.859 309 R CB 0.310 30.628 30.300 0.030 0.000 1.148 309 R HN -0.094 nan 8.270 nan 0.000 0.482 310 L N 5.963 127.232 121.223 0.077 0.000 2.375 310 L HA 0.510 4.850 4.340 0.000 0.000 0.268 310 L C -2.026 174.878 176.870 0.057 0.000 1.058 310 L CA -2.339 52.538 54.840 0.061 0.000 0.803 310 L CB 1.144 43.241 42.059 0.063 0.000 1.212 310 L HN 0.578 nan 8.230 nan 0.000 0.451 311 P HA 0.191 nan 4.420 nan 0.000 0.262 311 P C 0.637 177.955 177.300 0.030 0.000 1.182 311 P CA 1.050 64.187 63.100 0.062 0.000 0.761 311 P CB 0.567 32.361 31.700 0.157 0.000 0.795 312 G N 3.233 111.972 108.800 -0.101 0.000 2.308 312 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 312 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 312 G C 1.103 175.802 174.900 -0.334 0.000 1.032 312 G CA 0.314 45.217 45.100 -0.329 0.000 0.623 312 G HN 0.430 nan 8.290 nan 0.000 0.506 313 D N 0.402 120.789 120.400 -0.021 0.000 2.116 313 D HA -0.074 4.566 4.640 0.000 0.000 0.193 313 D C 2.255 178.542 176.300 -0.021 0.000 0.998 313 D CA 1.426 55.473 54.000 0.079 0.000 0.836 313 D CB -0.268 40.588 40.800 0.092 0.000 0.951 313 D HN 0.551 nan 8.370 nan 0.000 0.449 314 R N 0.725 121.175 120.500 -0.083 0.000 2.091 314 R HA -0.095 4.245 4.340 0.000 0.000 0.238 314 R C 2.212 178.418 176.300 -0.156 0.000 1.136 314 R CA 1.139 57.185 56.100 -0.090 0.000 0.959 314 R CB 0.045 30.295 30.300 -0.085 0.000 0.856 314 R HN 0.134 nan 8.270 nan 0.000 0.437 315 R N -0.878 119.435 120.500 -0.312 0.000 2.075 315 R HA -0.141 4.199 4.340 0.000 0.000 0.232 315 R C 2.176 178.269 176.300 -0.346 0.000 1.126 315 R CA 1.535 57.374 56.100 -0.435 0.000 0.963 315 R CB -0.347 29.484 30.300 -0.782 0.000 0.858 315 R HN 0.302 nan 8.270 nan 0.000 0.435 316 Y N 0.550 120.738 120.300 -0.187 0.000 2.274 316 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 316 Y C 2.081 177.920 175.900 -0.102 0.000 1.145 316 Y CA 0.596 58.609 58.100 -0.144 0.000 1.203 316 Y CB -0.490 37.904 38.460 -0.109 0.000 0.984 316 Y HN 0.046 nan 8.280 nan 0.000 0.533 317 L N 0.120 121.373 121.223 0.051 0.000 2.027 317 L HA -0.110 4.231 4.340 0.000 0.000 0.206 317 L C 2.105 178.977 176.870 0.003 0.000 1.074 317 L CA 1.845 56.700 54.840 0.025 0.000 0.745 317 L CB -0.568 41.500 42.059 0.014 0.000 0.898 317 L HN -0.005 nan 8.230 nan 0.000 0.433 318 E N -0.137 120.045 120.200 -0.029 0.000 2.106 318 E HA -0.236 4.114 4.350 0.000 0.000 0.192 318 E C 2.321 178.902 176.600 -0.032 0.000 0.984 318 E CA 0.968 57.352 56.400 -0.027 0.000 0.806 318 E CB -0.298 29.366 29.700 -0.060 0.000 0.750 318 E HN 0.504 nan 8.360 nan 0.000 0.458 319 R N 0.602 121.068 120.500 -0.056 0.000 2.073 319 R HA -0.117 4.223 4.340 0.000 0.000 0.234 319 R C 2.195 178.464 176.300 -0.052 0.000 1.134 319 R CA 1.480 57.539 56.100 -0.068 0.000 0.952 319 R CB -0.164 30.106 30.300 -0.051 0.000 0.850 319 R HN 0.126 nan 8.270 nan 0.000 0.433 320 A N 1.042 123.846 122.820 -0.026 0.000 1.902 320 A HA -0.159 4.161 4.320 0.000 0.000 0.217 320 A C 2.183 179.736 177.584 -0.053 0.000 1.181 320 A CA 1.444 53.458 52.037 -0.038 0.000 0.623 320 A CB -0.438 18.548 19.000 -0.022 0.000 0.818 320 A HN 0.368 nan 8.150 nan 0.000 0.443 321 R N -0.340 120.156 120.500 -0.008 0.000 2.081 321 R HA -0.075 4.265 4.340 0.000 0.000 0.235 321 R C 2.519 178.837 176.300 0.031 0.000 1.131 321 R CA 1.570 57.699 56.100 0.048 0.000 0.960 321 R CB -0.390 29.985 30.300 0.124 0.000 0.856 321 R HN 0.496 nan 8.270 nan 0.000 0.436 322 S N 0.375 116.085 115.700 0.016 0.000 2.382 322 S HA -0.069 4.402 4.470 0.000 0.000 0.228 322 S C 1.811 176.410 174.600 -0.002 0.000 1.027 322 S CA 1.072 59.287 58.200 0.024 0.000 0.991 322 S CB 0.006 63.208 63.200 0.003 0.000 0.823 322 S HN 0.188 nan 8.310 nan 0.000 0.469 323 M N 0.767 120.338 119.600 -0.048 0.000 2.394 323 M HA 0.179 4.659 4.480 0.000 0.000 0.264 323 M C 2.112 178.364 176.300 -0.079 0.000 1.073 323 M CA 0.597 55.870 55.300 -0.046 0.000 1.111 323 M CB -1.468 31.097 32.600 -0.059 0.000 1.401 323 M HN 0.360 nan 8.290 nan 0.000 0.448 324 A N -1.082 121.632 122.820 -0.176 0.000 1.956 324 A HA -0.015 4.306 4.320 0.000 0.000 0.212 324 A C 1.694 179.053 177.584 -0.376 0.000 1.188 324 A CA 0.720 52.555 52.037 -0.337 0.000 0.675 324 A CB -0.320 18.348 19.000 -0.554 0.000 0.845 324 A HN 0.483 nan 8.150 nan 0.000 0.455 325 H N -0.993 118.089 119.070 0.020 0.000 2.827 325 H HA 0.376 4.932 4.556 0.000 0.000 0.269 325 H C 1.066 176.412 175.328 0.030 0.000 1.031 325 H CA 0.536 56.597 56.048 0.022 0.000 1.202 325 H CB 0.378 30.151 29.762 0.019 0.000 1.511 325 H HN 0.655 nan 8.280 nan 0.000 0.517 326 G N 1.296 110.164 108.800 0.113 0.000 2.663 326 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 326 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 326 G C -0.707 174.259 174.900 0.109 0.000 1.288 326 G CA -0.648 44.513 45.100 0.102 0.000 0.836 326 G HN 0.155 nan 8.290 nan 0.000 0.584 327 I N 0.602 121.236 120.570 0.108 0.000 2.325 327 I HA 0.306 4.476 4.170 0.000 0.000 0.291 327 I C 0.994 177.171 176.117 0.100 0.000 1.019 327 I CA -0.845 60.521 61.300 0.111 0.000 1.302 327 I CB 1.351 39.430 38.000 0.131 0.000 1.401 327 I HN 0.369 nan 8.210 nan 0.000 0.485 328 V N 7.998 127.971 119.914 0.099 0.000 2.572 328 V HA 0.222 4.342 4.120 0.000 0.000 0.291 328 V C 0.112 176.257 176.094 0.085 0.000 1.039 328 V CA 0.104 62.453 62.300 0.081 0.000 1.055 328 V CB 1.086 32.953 31.823 0.073 0.000 0.969 328 V HN 0.549 nan 8.190 nan 0.000 0.482 329 I N 3.613 124.222 120.570 0.065 0.000 2.692 329 I HA 0.730 4.901 4.170 0.000 0.000 0.293 329 I C 0.254 176.396 176.117 0.041 0.000 1.200 329 I CA -0.788 60.550 61.300 0.062 0.000 1.036 329 I CB 1.782 39.821 38.000 0.066 0.000 1.258 329 I HN 0.699 nan 8.210 nan 0.000 0.421 330 A N 5.565 128.407 122.820 0.035 0.000 2.511 330 A HA 0.083 4.403 4.320 0.000 0.000 0.242 330 A C 1.030 178.628 177.584 0.023 0.000 1.069 330 A CA 0.326 52.377 52.037 0.024 0.000 0.763 330 A CB 0.667 19.680 19.000 0.021 0.000 1.001 330 A HN 0.962 nan 8.150 nan 0.000 0.498 331 Q N 2.354 122.164 119.800 0.017 0.000 2.112 331 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 331 Q C 2.032 178.040 176.000 0.015 0.000 0.987 331 Q CA 2.252 58.064 55.803 0.014 0.000 0.858 331 Q CB -0.250 28.494 28.738 0.010 0.000 0.905 331 Q HN 0.947 nan 8.270 nan 0.000 0.420 332 A N 0.761 123.590 122.820 0.016 0.000 1.902 332 A HA -0.207 4.113 4.320 0.000 0.000 0.217 332 A C 1.671 179.267 177.584 0.020 0.000 1.181 332 A CA 1.738 53.784 52.037 0.016 0.000 0.623 332 A CB -0.513 18.496 19.000 0.016 0.000 0.818 332 A HN 0.467 nan 8.150 nan 0.000 0.443 333 D N -0.451 119.965 120.400 0.025 0.000 2.117 333 D HA -0.110 4.531 4.640 0.000 0.000 0.198 333 D C 1.850 178.165 176.300 0.026 0.000 0.982 333 D CA 1.154 55.172 54.000 0.030 0.000 0.828 333 D CB -0.390 40.437 40.800 0.045 0.000 0.967 333 D HN 0.343 nan 8.370 nan 0.000 0.464 334 L N 1.530 122.768 121.223 0.026 0.000 2.046 334 L HA -0.142 4.198 4.340 0.000 0.000 0.208 334 L C 1.908 178.789 176.870 0.018 0.000 1.077 334 L CA 1.746 56.599 54.840 0.022 0.000 0.747 334 L CB -0.496 41.575 42.059 0.018 0.000 0.896 334 L HN -0.041 nan 8.230 nan 0.000 0.432 335 E N -0.884 119.325 120.200 0.016 0.000 2.077 335 E HA -0.285 4.065 4.350 0.000 0.000 0.193 335 E C 2.268 178.881 176.600 0.022 0.000 0.989 335 E CA 1.133 57.544 56.400 0.018 0.000 0.800 335 E CB -0.168 29.541 29.700 0.015 0.000 0.746 335 E HN 0.267 nan 8.360 nan 0.000 0.452 336 R N 1.310 121.820 120.500 0.017 0.000 2.081 336 R HA -0.099 4.241 4.340 0.000 0.000 0.235 336 R C 2.092 178.395 176.300 0.006 0.000 1.131 336 R CA 1.233 57.339 56.100 0.010 0.000 0.960 336 R CB -0.577 29.725 30.300 0.004 0.000 0.856 336 R HN 0.165 nan 8.270 nan 0.000 0.436 337 L N 0.075 121.301 121.223 0.005 0.000 2.056 337 L HA -0.166 4.175 4.340 0.000 0.000 0.207 337 L C 2.532 179.423 176.870 0.035 0.000 1.078 337 L CA 1.590 56.427 54.840 -0.005 0.000 0.749 337 L CB -0.482 41.575 42.059 -0.002 0.000 0.901 337 L HN 0.316 nan 8.230 nan 0.000 0.433 338 Q N -0.163 119.677 119.800 0.066 0.000 2.124 338 Q HA -0.219 4.122 4.340 0.000 0.000 0.202 338 Q C 2.081 178.163 176.000 0.138 0.000 0.977 338 Q CA 1.428 57.323 55.803 0.153 0.000 0.850 338 Q CB -0.071 28.722 28.738 0.092 0.000 0.901 338 Q HN 0.546 nan 8.270 nan 0.000 0.429 339 E N 0.634 120.878 120.200 0.073 0.000 2.072 339 E HA -0.152 4.198 4.350 0.000 0.000 0.191 339 E C 2.031 178.656 176.600 0.040 0.000 0.985 339 E CA 0.783 57.214 56.400 0.052 0.000 0.801 339 E CB -0.063 29.658 29.700 0.035 0.000 0.750 339 E HN 0.317 nan 8.360 nan 0.000 0.452 340 L N 0.474 121.720 121.223 0.039 0.000 2.131 340 L HA -0.148 4.192 4.340 0.000 0.000 0.210 340 L C 2.422 179.339 176.870 0.078 0.000 1.092 340 L CA 0.841 55.725 54.840 0.074 0.000 0.759 340 L CB -0.323 41.722 42.059 -0.023 0.000 0.903 340 L HN 0.133 nan 8.230 nan 0.000 0.435 341 A N -0.835 121.991 122.820 0.009 0.000 2.119 341 A HA 0.224 4.544 4.320 0.000 0.000 0.216 341 A C 1.891 179.367 177.584 -0.179 0.000 1.152 341 A CA 1.087 53.084 52.037 -0.067 0.000 0.708 341 A CB -0.254 18.721 19.000 -0.042 0.000 0.805 341 A HN 0.526 nan 8.150 nan 0.000 0.460 342 G N -2.286 106.439 108.800 -0.125 0.000 2.218 342 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 342 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 342 G C 0.344 175.168 174.900 -0.126 0.000 0.994 342 G CA 0.160 45.177 45.100 -0.140 0.000 0.637 342 G HN 0.602 nan 8.290 nan 0.000 0.505 343 H N 0.000 119.068 119.070 -0.004 0.000 2.539 343 H HA 0.000 4.556 4.556 0.000 0.000 0.296 343 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 343 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 343 H HN 0.000 nan 8.280 nan 0.000 0.496