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 1hjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDI DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL XXXXXXXXXX XXXXXXXSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPXXXXX XXXXXXXLRM APHYDLSMVT LIQQTXXXXX DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAXXX DATA SEQUENCE XXXXXXSQTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 D N 2.753 123.163 120.400 0.017 0.000 2.383 2 D HA 0.229 4.841 4.640 -0.045 0.000 0.252 2 D C 0.844 177.159 176.300 0.026 0.000 1.166 2 D CA 0.503 54.514 54.000 0.018 0.000 0.879 2 D CB 1.348 42.157 40.800 0.015 0.000 1.164 2 D HN 0.604 nan 8.370 nan 0.000 0.462 3 T N 0.327 114.897 114.554 0.027 0.000 3.312 3 T HA 0.131 4.453 4.350 -0.045 0.000 0.251 3 T C 0.504 175.234 174.700 0.049 0.000 1.012 3 T CA -0.574 61.548 62.100 0.036 0.000 0.925 3 T CB -0.495 68.390 68.868 0.030 0.000 1.049 3 T HN 0.223 nan 8.240 nan 0.000 0.583 4 T N 2.364 116.945 114.554 0.044 0.000 2.869 4 T HA 0.362 4.685 4.350 -0.045 0.000 0.295 4 T C 0.247 174.994 174.700 0.078 0.000 0.987 4 T CA -0.451 61.679 62.100 0.050 0.000 1.109 4 T CB 1.263 70.145 68.868 0.022 0.000 0.932 4 T HN 0.159 nan 8.240 nan 0.000 0.518 5 V N 7.755 127.736 119.914 0.113 0.000 2.415 5 V HA 0.192 4.284 4.120 -0.045 0.000 0.267 5 V C -1.273 174.924 176.094 0.172 0.000 1.042 5 V CA -1.321 61.080 62.300 0.168 0.000 1.000 5 V CB 0.049 32.000 31.823 0.213 0.000 1.015 5 V HN 0.770 nan 8.190 nan 0.000 0.478 6 P HA 0.326 nan 4.420 nan 0.000 0.277 6 P C -0.425 176.901 177.300 0.043 0.000 1.271 6 P CA -0.272 62.823 63.100 -0.009 0.000 0.795 6 P CB 0.927 32.545 31.700 -0.137 0.000 1.101 7 T N 0.457 114.871 114.554 -0.234 0.000 2.861 7 T HA 0.594 4.916 4.350 -0.045 0.000 0.287 7 T C -0.864 173.566 174.700 -0.449 0.000 1.003 7 T CA 0.006 62.043 62.100 -0.104 0.000 0.977 7 T CB 0.437 69.257 68.868 -0.080 0.000 0.996 7 T HN 0.152 nan 8.240 nan 0.000 0.448 8 F N 1.154 121.151 119.950 0.078 0.000 2.540 8 F HA 0.570 5.069 4.527 -0.046 0.000 0.317 8 F C 0.595 176.382 175.800 -0.022 0.000 1.104 8 F CA -0.920 57.046 58.000 -0.056 0.000 0.913 8 F CB 2.048 40.921 39.000 -0.211 0.000 1.170 8 F HN 0.445 nan 8.300 nan 0.000 0.450 9 S N 3.116 118.898 115.700 0.137 0.000 2.489 9 S HA 0.213 4.656 4.470 -0.045 0.000 0.277 9 S C 0.967 175.597 174.600 0.051 0.000 1.230 9 S CA -0.645 57.603 58.200 0.081 0.000 1.053 9 S CB 0.573 63.809 63.200 0.060 0.000 0.955 9 S HN 0.714 nan 8.310 nan 0.000 0.488 10 L N 6.608 127.848 121.223 0.028 0.000 2.042 10 L HA 0.047 4.360 4.340 -0.045 0.000 0.210 10 L C 2.450 179.295 176.870 -0.041 0.000 1.076 10 L CA 2.613 57.439 54.840 -0.023 0.000 0.749 10 L CB -1.282 40.773 42.059 -0.006 0.000 0.893 10 L HN 0.867 nan 8.230 nan 0.000 0.432 11 A N -0.725 122.084 122.820 -0.018 0.000 1.908 11 A HA -0.232 4.061 4.320 -0.045 0.000 0.218 11 A C 2.136 179.703 177.584 -0.028 0.000 1.181 11 A CA 1.882 53.905 52.037 -0.023 0.000 0.627 11 A CB -0.641 18.351 19.000 -0.013 0.000 0.818 11 A HN 0.643 nan 8.150 nan 0.000 0.445 12 E N -0.191 120.008 120.200 -0.002 0.000 2.150 12 E HA -0.115 4.208 4.350 -0.045 0.000 0.193 12 E C 1.949 178.515 176.600 -0.055 0.000 0.985 12 E CA 0.949 57.348 56.400 -0.001 0.000 0.814 12 E CB -0.292 29.480 29.700 0.120 0.000 0.752 12 E HN 0.631 nan 8.360 nan 0.000 0.466 13 L N 0.873 122.047 121.223 -0.082 0.000 2.056 13 L HA -0.211 4.101 4.340 -0.045 0.000 0.207 13 L C 2.416 179.194 176.870 -0.154 0.000 1.078 13 L CA 1.238 55.957 54.840 -0.202 0.000 0.749 13 L CB -0.333 41.474 42.059 -0.420 0.000 0.901 13 L HN 0.116 nan 8.230 nan 0.000 0.433 14 Q N -0.429 119.303 119.800 -0.112 0.000 2.437 14 Q HA -0.206 4.107 4.340 -0.045 0.000 0.210 14 Q C 1.681 177.641 176.000 -0.066 0.000 0.972 14 Q CA 0.874 56.630 55.803 -0.078 0.000 0.903 14 Q CB -0.012 28.690 28.738 -0.059 0.000 0.967 14 Q HN 0.584 nan 8.270 nan 0.000 0.486 15 Q N -0.912 118.843 119.800 -0.075 0.000 2.360 15 Q HA 0.114 4.427 4.340 -0.045 0.000 0.202 15 Q C 0.615 176.566 176.000 -0.081 0.000 0.915 15 Q CA 0.335 56.096 55.803 -0.070 0.000 0.943 15 Q CB 0.870 29.566 28.738 -0.070 0.000 1.064 15 Q HN 0.496 nan 8.270 nan 0.000 0.511 16 G N 0.936 109.681 108.800 -0.091 0.000 2.137 16 G HA2 -0.251 3.682 3.960 -0.045 0.000 0.237 16 G HA3 -0.251 3.682 3.960 -0.045 0.000 0.237 16 G C -0.114 174.714 174.900 -0.120 0.000 1.002 16 G CA -0.160 44.889 45.100 -0.086 0.000 0.702 16 G HN 0.219 nan 8.290 nan 0.000 0.515 17 L N -0.543 120.566 121.223 -0.190 0.000 2.360 17 L HA 0.581 4.894 4.340 -0.045 0.000 0.271 17 L C 1.375 178.062 176.870 -0.306 0.000 1.057 17 L CA -1.039 53.581 54.840 -0.367 0.000 0.803 17 L CB 0.792 42.479 42.059 -0.620 0.000 1.207 17 L HN 0.387 nan 8.230 nan 0.000 0.445 18 H N 0.545 119.637 119.070 0.036 0.000 2.861 18 H HA -0.176 4.353 4.556 -0.045 0.000 0.289 18 H C 1.161 176.545 175.328 0.092 0.000 1.176 18 H CA 0.457 56.564 56.048 0.098 0.000 1.146 18 H CB -1.109 28.773 29.762 0.200 0.000 1.330 18 H HN 0.660 nan 8.280 nan 0.000 0.379 19 Q N 0.702 120.564 119.800 0.104 0.000 2.061 19 Q HA -0.109 4.204 4.340 -0.045 0.000 0.204 19 Q C 1.708 177.778 176.000 0.117 0.000 0.984 19 Q CA 1.597 57.459 55.803 0.098 0.000 0.846 19 Q CB -0.003 28.761 28.738 0.043 0.000 0.902 19 Q HN 0.598 nan 8.270 nan 0.000 0.421 20 D N 0.635 121.096 120.400 0.102 0.000 2.117 20 D HA -0.136 4.476 4.640 -0.045 0.000 0.197 20 D C 1.847 178.216 176.300 0.114 0.000 0.987 20 D CA 0.988 55.039 54.000 0.084 0.000 0.829 20 D CB 0.038 40.879 40.800 0.069 0.000 0.961 20 D HN 0.312 nan 8.370 nan 0.000 0.460 21 E N 0.010 120.322 120.200 0.188 0.000 2.110 21 E HA -0.121 4.202 4.350 -0.045 0.000 0.193 21 E C 1.739 178.523 176.600 0.307 0.000 0.988 21 E CA 0.364 56.917 56.400 0.256 0.000 0.804 21 E CB -0.252 29.644 29.700 0.326 0.000 0.745 21 E HN 0.187 nan 8.360 nan 0.000 0.458 22 F N 1.407 121.340 119.950 -0.028 0.000 2.113 22 F HA -0.066 4.434 4.527 -0.045 0.000 0.297 22 F C 2.030 177.683 175.800 -0.245 0.000 1.103 22 F CA 1.410 59.136 58.000 -0.457 0.000 1.248 22 F CB -0.087 38.533 39.000 -0.633 0.000 0.999 22 F HN -0.169 nan 8.300 nan 0.000 0.475 23 R N -0.233 120.184 120.500 -0.138 0.000 2.091 23 R HA -0.182 4.131 4.340 -0.045 0.000 0.238 23 R C 2.495 178.715 176.300 -0.134 0.000 1.136 23 R CA 1.281 57.268 56.100 -0.188 0.000 0.959 23 R CB -0.431 29.828 30.300 -0.068 0.000 0.856 23 R HN 0.146 nan 8.270 nan 0.000 0.437 24 R N 1.154 121.631 120.500 -0.039 0.000 2.073 24 R HA -0.153 4.160 4.340 -0.045 0.000 0.234 24 R C 2.302 178.603 176.300 0.001 0.000 1.134 24 R CA 1.924 58.025 56.100 0.000 0.000 0.952 24 R CB -1.245 29.084 30.300 0.049 0.000 0.850 24 R HN 0.352 nan 8.270 nan 0.000 0.433 25 C N 0.804 120.122 119.300 0.029 0.000 2.413 25 C HA -0.068 4.364 4.460 -0.045 0.000 0.276 25 C C 2.917 177.904 174.990 -0.004 0.000 1.236 25 C CA 0.920 59.986 59.018 0.081 0.000 1.735 25 C CB -1.198 26.684 27.740 0.237 0.000 2.031 25 C HN 0.569 nan 8.230 nan 0.000 0.474 26 L N 0.457 121.564 121.223 -0.194 0.000 2.042 26 L HA -0.149 4.164 4.340 -0.045 0.000 0.210 26 L C 3.043 179.870 176.870 -0.071 0.000 1.076 26 L CA 2.139 56.872 54.840 -0.179 0.000 0.749 26 L CB -0.850 40.972 42.059 -0.394 0.000 0.893 26 L HN 0.444 nan 8.230 nan 0.000 0.432 27 R N 0.048 120.504 120.500 -0.073 0.000 2.062 27 R HA -0.128 4.184 4.340 -0.045 0.000 0.229 27 R C 1.619 177.911 176.300 -0.015 0.000 1.128 27 R CA 1.705 57.782 56.100 -0.040 0.000 0.960 27 R CB 0.010 30.285 30.300 -0.041 0.000 0.855 27 R HN 0.323 nan 8.270 nan 0.000 0.432 28 D N -0.326 120.074 120.400 0.000 0.000 2.305 28 D HA -0.013 4.600 4.640 -0.045 0.000 0.206 28 D C 1.182 177.500 176.300 0.030 0.000 0.974 28 D CA 0.981 54.988 54.000 0.012 0.000 0.871 28 D CB 0.397 41.209 40.800 0.019 0.000 0.947 28 D HN 0.289 nan 8.370 nan 0.000 0.516 29 K N -1.105 119.331 120.400 0.059 0.000 2.424 29 K HA 0.250 4.543 4.320 -0.045 0.000 0.200 29 K C 1.162 177.832 176.600 0.116 0.000 1.279 29 K CA 0.603 56.944 56.287 0.091 0.000 0.918 29 K CB 1.425 34.004 32.500 0.132 0.000 1.287 29 K HN 0.006 nan 8.250 nan 0.000 0.502 30 G N 1.958 110.841 108.800 0.139 0.000 2.153 30 G HA2 -0.208 3.725 3.960 -0.045 0.000 0.252 30 G HA3 -0.208 3.725 3.960 -0.045 0.000 0.252 30 G C -0.294 174.745 174.900 0.230 0.000 0.994 30 G CA 0.817 46.016 45.100 0.166 0.000 0.698 30 G HN 0.164 nan 8.290 nan 0.000 0.521 31 L N -2.523 118.867 121.223 0.278 0.000 2.540 31 L HA 1.034 5.347 4.340 -0.045 0.000 0.256 31 L C -0.499 176.536 176.870 0.275 0.000 1.001 31 L CA -2.657 52.273 54.840 0.150 0.000 0.843 31 L CB 0.995 43.163 42.059 0.181 0.000 1.436 31 L HN 0.929 nan 8.230 nan 0.000 0.410 32 F N -1.880 118.076 119.950 0.010 0.000 2.793 32 F HA 0.668 5.169 4.527 -0.044 0.000 0.316 32 F C -1.758 174.007 175.800 -0.058 0.000 1.147 32 F CA -1.328 56.723 58.000 0.086 0.000 0.930 32 F CB 0.485 39.722 39.000 0.396 0.000 1.277 32 F HN 0.509 nan 8.300 nan 0.000 0.443 33 Y N 1.597 122.029 120.300 0.221 0.000 2.320 33 Y HA 0.671 5.194 4.550 -0.044 0.000 0.324 33 Y C -0.396 175.667 175.900 0.273 0.000 1.190 33 Y CA -0.651 57.501 58.100 0.086 0.000 1.215 33 Y CB 1.625 40.091 38.460 0.010 0.000 1.221 33 Y HN 0.682 nan 8.280 nan 0.000 0.486 34 L N 3.293 124.701 121.223 0.308 0.000 2.376 34 L HA 0.561 4.874 4.340 -0.045 0.000 0.275 34 L C -0.158 176.805 176.870 0.156 0.000 0.987 34 L CA -0.249 54.764 54.840 0.289 0.000 0.828 34 L CB 1.365 43.581 42.059 0.261 0.000 1.249 34 L HN 0.785 nan 8.230 nan 0.000 0.409 35 T N -0.610 114.017 114.554 0.122 0.000 2.922 35 T HA 0.470 4.793 4.350 -0.045 0.000 0.281 35 T C -0.345 174.378 174.700 0.039 0.000 1.005 35 T CA -0.484 61.650 62.100 0.057 0.000 0.982 35 T CB 1.042 69.926 68.868 0.026 0.000 1.158 35 T HN 0.597 nan 8.240 nan 0.000 0.566 36 D N -0.455 119.954 120.400 0.015 0.000 2.686 36 D HA -0.154 4.459 4.640 -0.045 0.000 0.235 36 D C 0.903 177.203 176.300 -0.001 0.000 1.160 36 D CA 0.993 54.996 54.000 0.004 0.000 0.645 36 D CB -1.763 39.040 40.800 0.005 0.000 1.039 36 D HN 0.909 nan 8.370 nan 0.000 0.423 37 C N -2.967 116.330 119.300 -0.004 0.000 3.255 37 C HA 0.679 5.112 4.460 -0.045 0.000 0.282 37 C C 1.733 176.699 174.990 -0.040 0.000 1.441 37 C CA 0.447 59.453 59.018 -0.020 0.000 1.785 37 C CB -0.003 27.730 27.740 -0.012 0.000 2.583 37 C HN 0.777 nan 8.230 nan 0.000 0.615 38 G N 1.358 110.139 108.800 -0.031 0.000 2.148 38 G HA2 -0.202 3.730 3.960 -0.045 0.000 0.254 38 G HA3 -0.202 3.730 3.960 -0.045 0.000 0.254 38 G C -0.353 174.527 174.900 -0.034 0.000 0.981 38 G CA 0.573 45.651 45.100 -0.036 0.000 0.670 38 G HN 0.698 nan 8.290 nan 0.000 0.528 39 L N 1.165 122.373 121.223 -0.025 0.000 2.404 39 L HA 0.716 5.029 4.340 -0.045 0.000 0.272 39 L C 0.422 177.302 176.870 0.017 0.000 0.980 39 L CA -0.102 54.733 54.840 -0.007 0.000 0.836 39 L CB 2.193 44.230 42.059 -0.037 0.000 1.238 39 L HN 0.434 nan 8.230 nan 0.000 0.408 40 T N -2.958 111.615 114.554 0.032 0.000 2.696 40 T HA 0.211 4.534 4.350 -0.045 0.000 0.291 40 T C 0.326 175.057 174.700 0.051 0.000 1.095 40 T CA -0.563 61.557 62.100 0.034 0.000 1.026 40 T CB 1.698 70.574 68.868 0.013 0.000 1.390 40 T HN 0.406 nan 8.240 nan 0.000 0.513 41 D N 0.031 120.464 120.400 0.054 0.000 2.263 41 D HA -0.035 4.578 4.640 -0.045 0.000 0.208 41 D C 1.777 178.093 176.300 0.026 0.000 0.971 41 D CA 1.759 55.799 54.000 0.067 0.000 0.867 41 D CB -0.278 40.578 40.800 0.093 0.000 0.929 41 D HN 0.596 nan 8.370 nan 0.000 0.492 42 T N -0.209 114.351 114.554 0.011 0.000 2.701 42 T HA -0.106 4.216 4.350 -0.045 0.000 0.263 42 T C 1.460 176.138 174.700 -0.036 0.000 1.040 42 T CA 1.219 63.312 62.100 -0.012 0.000 1.147 42 T CB -0.279 68.582 68.868 -0.011 0.000 0.865 42 T HN 0.141 nan 8.240 nan 0.000 0.426 43 E N 0.751 120.941 120.200 -0.018 0.000 2.478 43 E HA 0.078 4.401 4.350 -0.045 0.000 0.198 43 E C 1.619 178.163 176.600 -0.092 0.000 1.046 43 E CA 0.078 56.464 56.400 -0.023 0.000 0.870 43 E CB -0.157 29.567 29.700 0.039 0.000 0.818 43 E HN 0.262 nan 8.360 nan 0.000 0.527 44 L N 0.116 121.275 121.223 -0.107 0.000 2.316 44 L HA 0.153 4.466 4.340 -0.045 0.000 0.207 44 L C 1.838 178.533 176.870 -0.292 0.000 1.070 44 L CA 1.303 55.989 54.840 -0.257 0.000 0.820 44 L CB -0.181 41.862 42.059 -0.026 0.000 0.992 44 L HN -0.124 nan 8.230 nan 0.000 0.466 45 K N -0.585 119.723 120.400 -0.153 0.000 2.015 45 K HA -0.269 4.023 4.320 -0.045 0.000 0.216 45 K C 2.265 178.749 176.600 -0.192 0.000 1.052 45 K CA 2.151 58.365 56.287 -0.121 0.000 0.937 45 K CB -0.499 31.959 32.500 -0.069 0.000 0.719 45 K HN 0.410 nan 8.250 nan 0.000 0.446 46 S N -0.279 115.284 115.700 -0.229 0.000 2.359 46 S HA -0.223 4.220 4.470 -0.045 0.000 0.223 46 S C 1.981 176.353 174.600 -0.380 0.000 1.039 46 S CA 1.736 59.782 58.200 -0.257 0.000 1.042 46 S CB -0.478 62.578 63.200 -0.241 0.000 0.915 46 S HN 0.519 nan 8.310 nan 0.000 0.439 47 A N 1.239 123.672 122.820 -0.646 0.000 1.877 47 A HA -0.103 4.189 4.320 -0.045 0.000 0.216 47 A C 2.142 179.389 177.584 -0.560 0.000 1.186 47 A CA 1.960 53.397 52.037 -1.001 0.000 0.620 47 A CB -0.787 17.003 19.000 -2.017 0.000 0.822 47 A HN 0.665 nan 8.150 nan 0.000 0.443 48 K N -0.394 119.726 120.400 -0.468 0.000 1.991 48 K HA -0.231 4.062 4.320 -0.045 0.000 0.212 48 K C 1.563 178.070 176.600 -0.155 0.000 1.049 48 K CA 1.893 58.041 56.287 -0.232 0.000 0.932 48 K CB -0.335 32.177 32.500 0.020 0.000 0.717 48 K HN 0.395 nan 8.250 nan 0.000 0.441 49 D N 0.851 121.178 120.400 -0.121 0.000 2.116 49 D HA -0.224 4.389 4.640 -0.045 0.000 0.193 49 D C 1.943 178.187 176.300 -0.094 0.000 0.998 49 D CA 1.337 55.290 54.000 -0.077 0.000 0.836 49 D CB -0.246 40.517 40.800 -0.062 0.000 0.951 49 D HN 0.347 nan 8.370 nan 0.000 0.449 50 I N 0.291 120.779 120.570 -0.136 0.000 2.394 50 I HA -0.200 3.943 4.170 -0.045 0.000 0.251 50 I C 2.254 178.284 176.117 -0.145 0.000 1.136 50 I CA 0.724 61.949 61.300 -0.124 0.000 1.425 50 I CB 0.187 38.073 38.000 -0.189 0.000 1.079 50 I HN -0.154 nan 8.210 nan 0.000 0.425 51 V N 1.004 120.764 119.914 -0.256 0.000 2.591 51 V HA -0.177 3.916 4.120 -0.045 0.000 0.249 51 V C 2.242 178.050 176.094 -0.475 0.000 1.053 51 V CA 1.260 63.297 62.300 -0.440 0.000 1.068 51 V CB -0.170 31.257 31.823 -0.661 0.000 0.689 51 V HN 0.308 nan 8.190 nan 0.000 0.462 52 I N 0.744 121.158 120.570 -0.259 0.000 2.226 52 I HA -0.188 3.954 4.170 -0.045 0.000 0.245 52 I C 2.342 178.366 176.117 -0.155 0.000 1.100 52 I CA 2.252 63.420 61.300 -0.220 0.000 1.374 52 I CB -1.434 36.460 38.000 -0.176 0.000 1.057 52 I HN 0.474 nan 8.210 nan 0.000 0.413 53 D N 0.630 120.986 120.400 -0.073 0.000 2.123 53 D HA -0.282 4.331 4.640 -0.045 0.000 0.196 53 D C 2.189 178.504 176.300 0.024 0.000 0.992 53 D CA 1.213 55.235 54.000 0.037 0.000 0.833 53 D CB -0.142 40.726 40.800 0.112 0.000 0.954 53 D HN 0.195 nan 8.370 nan 0.000 0.455 54 F N -0.151 119.682 119.950 -0.196 0.000 2.113 54 F HA -0.069 4.430 4.527 -0.047 0.000 0.297 54 F C 1.747 177.418 175.800 -0.216 0.000 1.103 54 F CA 1.089 58.938 58.000 -0.251 0.000 1.248 54 F CB -0.535 38.227 39.000 -0.396 0.000 0.999 54 F HN -0.066 nan 8.300 nan 0.000 0.475 55 F N 1.083 120.938 119.950 -0.158 0.000 2.161 55 F HA -0.159 4.341 4.527 -0.044 0.000 0.300 55 F C 2.370 178.044 175.800 -0.209 0.000 1.089 55 F CA 1.662 59.553 58.000 -0.182 0.000 1.282 55 F CB -1.092 37.904 39.000 -0.007 0.000 1.010 55 F HN 0.144 nan 8.300 nan 0.000 0.485 56 E N -1.826 118.319 120.200 -0.092 0.000 2.166 56 E HA -0.046 4.277 4.350 -0.045 0.000 0.192 56 E C 1.317 177.676 176.600 -0.401 0.000 0.967 56 E CA 0.773 57.008 56.400 -0.275 0.000 0.840 56 E CB -0.035 29.383 29.700 -0.469 0.000 0.795 56 E HN 0.440 nan 8.360 nan 0.000 0.470 57 H N -0.498 118.539 119.070 -0.056 0.000 2.755 57 H HA 0.238 4.768 4.556 -0.045 0.000 0.273 57 H C 0.682 175.926 175.328 -0.141 0.000 1.055 57 H CA 0.179 56.186 56.048 -0.069 0.000 1.191 57 H CB 0.398 30.144 29.762 -0.026 0.000 1.536 57 H HN -0.010 nan 8.280 nan 0.000 0.529 58 G N 1.671 110.325 108.800 -0.243 0.000 2.403 58 G HA2 0.263 4.196 3.960 -0.045 0.000 0.259 58 G HA3 0.263 4.196 3.960 -0.045 0.000 0.259 58 G C 0.459 175.163 174.900 -0.326 0.000 1.244 58 G CA -0.176 44.663 45.100 -0.436 0.000 0.849 58 G HN 0.283 nan 8.290 nan 0.000 0.532 59 S N 1.432 117.011 115.700 -0.202 0.000 2.632 59 S HA 0.233 4.676 4.470 -0.045 0.000 0.267 59 S C 1.026 175.529 174.600 -0.163 0.000 1.276 59 S CA -0.506 57.614 58.200 -0.134 0.000 0.998 59 S CB 1.610 64.771 63.200 -0.065 0.000 0.953 59 S HN 0.566 nan 8.310 nan 0.000 0.547 60 E N 1.007 121.146 120.200 -0.101 0.000 2.153 60 E HA -0.113 4.210 4.350 -0.045 0.000 0.194 60 E C 2.196 178.766 176.600 -0.050 0.000 0.988 60 E CA 1.451 57.807 56.400 -0.074 0.000 0.811 60 E CB -0.890 28.793 29.700 -0.029 0.000 0.746 60 E HN 0.783 nan 8.360 nan 0.000 0.466 61 A N 1.401 124.198 122.820 -0.039 0.000 1.872 61 A HA -0.173 4.120 4.320 -0.045 0.000 0.214 61 A C 2.044 179.623 177.584 -0.007 0.000 1.187 61 A CA 1.286 53.314 52.037 -0.015 0.000 0.614 61 A CB -0.371 18.622 19.000 -0.011 0.000 0.826 61 A HN 0.193 nan 8.150 nan 0.000 0.442 62 E N 0.053 120.243 120.200 -0.016 0.000 2.110 62 E HA -0.183 4.139 4.350 -0.045 0.000 0.193 62 E C 1.972 178.630 176.600 0.096 0.000 0.988 62 E CA 1.313 57.741 56.400 0.045 0.000 0.804 62 E CB -0.161 29.590 29.700 0.085 0.000 0.745 62 E HN 0.577 nan 8.360 nan 0.000 0.458 63 K N 0.609 120.970 120.400 -0.064 0.000 2.155 63 K HA -0.083 4.210 4.320 -0.045 0.000 0.203 63 K C 2.243 178.894 176.600 0.085 0.000 1.052 63 K CA 0.551 56.775 56.287 -0.106 0.000 0.948 63 K CB -0.059 32.139 32.500 -0.503 0.000 0.728 63 K HN -0.019 nan 8.250 nan 0.000 0.448 64 R N 1.103 121.636 120.500 0.055 0.000 2.081 64 R HA -0.098 4.215 4.340 -0.045 0.000 0.235 64 R C 2.119 178.457 176.300 0.062 0.000 1.131 64 R CA 1.384 57.528 56.100 0.072 0.000 0.960 64 R CB -0.209 30.115 30.300 0.039 0.000 0.856 64 R HN 0.165 nan 8.270 nan 0.000 0.436 65 A N 0.491 123.337 122.820 0.044 0.000 2.070 65 A HA -0.078 4.214 4.320 -0.045 0.000 0.220 65 A C 1.619 179.210 177.584 0.010 0.000 1.159 65 A CA 1.456 53.505 52.037 0.020 0.000 0.656 65 A CB -0.072 18.933 19.000 0.008 0.000 0.800 65 A HN 0.322 nan 8.150 nan 0.000 0.453 66 V N -3.653 116.288 119.914 0.045 0.000 3.006 66 V HA 0.352 4.445 4.120 -0.045 0.000 0.357 66 V C -0.073 176.080 176.094 0.099 0.000 1.377 66 V CA -0.141 62.171 62.300 0.021 0.000 1.198 66 V CB -0.398 31.397 31.823 -0.046 0.000 1.216 66 V HN 0.110 nan 8.190 nan 0.000 0.520 67 T N 1.434 116.051 114.554 0.106 0.000 2.779 67 T HA 0.499 4.822 4.350 -0.045 0.000 0.280 67 T C 0.353 175.074 174.700 0.035 0.000 0.987 67 T CA -0.036 62.135 62.100 0.117 0.000 0.966 67 T CB 1.609 70.582 68.868 0.176 0.000 0.933 67 T HN 0.449 nan 8.240 nan 0.000 0.442 68 S N 4.393 120.093 115.700 0.000 0.000 2.579 68 S HA 0.158 4.601 4.470 -0.045 0.000 0.275 68 S C -0.813 173.780 174.600 -0.012 0.000 1.345 68 S CA -1.043 57.143 58.200 -0.023 0.000 1.031 68 S CB 0.616 63.790 63.200 -0.045 0.000 0.892 68 S HN 0.607 nan 8.310 nan 0.000 0.529 69 P HA -0.019 nan 4.420 nan 0.000 0.223 69 P C 0.074 177.366 177.300 -0.014 0.000 1.151 69 P CA 0.804 63.898 63.100 -0.010 0.000 0.787 69 P CB -0.235 31.459 31.700 -0.011 0.000 0.788 70 V N -2.309 117.592 119.914 -0.021 0.000 2.495 70 V HA 0.464 4.557 4.120 -0.045 0.000 0.298 70 V C -2.465 173.610 176.094 -0.032 0.000 1.031 70 V CA -2.703 59.583 62.300 -0.025 0.000 0.871 70 V CB 1.441 33.249 31.823 -0.024 0.000 0.988 70 V HN -0.169 nan 8.190 nan 0.000 0.432 71 P HA 0.126 nan 4.420 nan 0.000 0.226 71 P C 0.800 178.068 177.300 -0.053 0.000 1.783 71 P CA 0.170 63.240 63.100 -0.050 0.000 0.980 71 P CB -0.132 31.538 31.700 -0.051 0.000 1.967 72 T N -3.962 110.562 114.554 -0.050 0.000 3.065 72 T HA 0.117 4.440 4.350 -0.045 0.000 0.252 72 T C 1.151 175.821 174.700 -0.049 0.000 1.099 72 T CA -0.104 61.969 62.100 -0.045 0.000 1.063 72 T CB -0.581 68.265 68.868 -0.036 0.000 0.948 72 T HN 0.139 nan 8.240 nan 0.000 0.506 73 M N 0.189 119.750 119.600 -0.065 0.000 2.732 73 M HA -0.211 4.241 4.480 -0.045 0.000 0.207 73 M C 1.252 177.514 176.300 -0.062 0.000 0.513 73 M CA 0.603 55.863 55.300 -0.067 0.000 0.652 73 M CB -1.110 31.464 32.600 -0.043 0.000 2.410 73 M HN 0.403 nan 8.290 nan 0.000 0.660 74 R N 0.567 121.020 120.500 -0.079 0.000 2.105 74 R HA 0.149 4.462 4.340 -0.045 0.000 0.214 74 R C 0.399 176.611 176.300 -0.146 0.000 1.091 74 R CA 0.739 56.785 56.100 -0.089 0.000 1.007 74 R CB 0.632 30.888 30.300 -0.074 0.000 0.912 74 R HN 0.231 nan 8.270 nan 0.000 0.450 75 R N -0.542 119.854 120.500 -0.173 0.000 2.698 75 R HA 0.372 4.685 4.340 -0.045 0.000 0.275 75 R C -0.272 175.864 176.300 -0.273 0.000 1.001 75 R CA 0.068 56.011 56.100 -0.261 0.000 0.896 75 R CB 1.652 31.813 30.300 -0.231 0.000 1.218 75 R HN 0.418 nan 8.270 nan 0.000 0.462 76 G N 1.682 110.218 108.800 -0.441 0.000 2.598 76 G HA2 -0.313 3.620 3.960 -0.045 0.000 0.244 76 G HA3 -0.313 3.620 3.960 -0.045 0.000 0.244 76 G C -0.849 174.022 174.900 -0.048 0.000 1.302 76 G CA 0.004 44.948 45.100 -0.259 0.000 0.903 76 G HN 0.468 nan 8.290 nan 0.000 0.575 77 F N 1.768 121.769 119.950 0.085 0.000 2.384 77 F HA 0.681 5.184 4.527 -0.040 0.000 0.338 77 F C 0.568 176.447 175.800 0.132 0.000 1.103 77 F CA 0.485 58.632 58.000 0.245 0.000 1.157 77 F CB 1.737 40.949 39.000 0.353 0.000 1.167 77 F HN 0.621 nan 8.300 nan 0.000 0.529 78 T N 3.764 117.846 114.554 -0.787 0.000 2.952 78 T HA 0.516 4.839 4.350 -0.045 0.000 0.305 78 T C -0.418 173.732 174.700 -0.916 0.000 1.064 78 T CA -0.606 61.085 62.100 -0.681 0.000 1.008 78 T CB 1.536 70.227 68.868 -0.296 0.000 1.078 78 T HN 0.871 nan 8.240 nan 0.000 0.459 79 G N 2.417 110.841 108.800 -0.627 0.000 2.873 79 G HA2 0.553 4.486 3.960 -0.045 0.000 0.340 79 G HA3 0.553 4.486 3.960 -0.045 0.000 0.340 79 G C -0.462 174.302 174.900 -0.227 0.000 1.171 79 G CA -0.254 44.608 45.100 -0.397 0.000 1.113 79 G HN 0.538 nan 8.290 nan 0.000 0.471 99 M N 1.407 120.745 119.600 -0.436 0.000 2.716 99 M HA 0.783 5.236 4.480 -0.045 0.000 0.307 99 M C -0.862 175.153 176.300 -0.476 0.000 1.223 99 M CA -0.616 54.387 55.300 -0.494 0.000 0.871 99 M CB 2.229 34.464 32.600 -0.609 0.000 1.739 99 M HN 0.935 nan 8.290 nan 0.000 0.475 100 C N 1.316 120.477 119.300 -0.231 0.000 2.985 100 C HA 0.724 5.157 4.460 -0.045 0.000 0.314 100 C C -1.933 173.349 174.990 0.487 0.000 1.215 100 C CA -0.468 58.630 59.018 0.135 0.000 1.414 100 C CB 1.824 29.558 27.740 -0.009 0.000 1.842 100 C HN 0.857 nan 8.230 nan 0.000 0.477 101 Y N 3.020 123.622 120.300 0.503 0.000 2.373 101 Y HA 0.698 5.222 4.550 -0.043 0.000 0.336 101 Y C -0.270 175.763 175.900 0.221 0.000 0.979 101 Y CA -0.062 58.235 58.100 0.328 0.000 1.080 101 Y CB 1.915 40.472 38.460 0.162 0.000 1.190 101 Y HN 0.780 nan 8.280 nan 0.000 0.446 102 S N 6.925 122.267 115.700 -0.596 0.000 2.566 102 S HA 0.862 5.305 4.470 -0.045 0.000 0.298 102 S C -0.838 173.451 174.600 -0.518 0.000 1.083 102 S CA -0.873 57.121 58.200 -0.343 0.000 0.978 102 S CB 1.673 64.769 63.200 -0.173 0.000 1.073 102 S HN 0.767 nan 8.310 nan 0.000 0.491 103 M N 0.126 119.614 119.600 -0.188 0.000 2.773 103 M HA 0.889 5.342 4.480 -0.045 0.000 0.270 103 M C -0.604 175.561 176.300 -0.227 0.000 1.238 103 M CA -0.787 54.383 55.300 -0.216 0.000 0.832 103 M CB 1.399 33.972 32.600 -0.045 0.000 1.672 103 M HN 0.736 nan 8.290 nan 0.000 0.480 104 G N -0.123 108.414 108.800 -0.439 0.000 3.058 104 G HA2 0.504 4.437 3.960 -0.045 0.000 0.282 104 G HA3 0.504 4.437 3.960 -0.045 0.000 0.282 104 G C 0.231 174.671 174.900 -0.767 0.000 1.248 104 G CA 0.124 44.934 45.100 -0.484 0.000 0.822 104 G HN 0.948 nan 8.290 nan 0.000 0.579 105 T N -2.482 111.873 114.554 -0.332 0.000 2.995 105 T HA 0.488 4.811 4.350 -0.045 0.000 0.269 105 T C 0.872 175.516 174.700 -0.093 0.000 1.091 105 T CA 1.641 63.659 62.100 -0.137 0.000 1.128 105 T CB -0.086 68.825 68.868 0.072 0.000 0.891 105 T HN 1.640 nan 8.240 nan 0.000 0.492 106 A N 0.145 122.894 122.820 -0.118 0.000 2.581 106 A HA 0.561 4.854 4.320 -0.045 0.000 0.290 106 A C -0.949 176.569 177.584 -0.111 0.000 1.119 106 A CA -0.222 51.773 52.037 -0.070 0.000 0.670 106 A CB 0.375 19.364 19.000 -0.019 0.000 1.280 106 A HN 0.114 nan 8.150 nan 0.000 0.425 107 D N 0.300 120.647 120.400 -0.089 0.000 2.723 107 D HA -0.122 4.491 4.640 -0.045 0.000 0.236 107 D C -0.286 175.896 176.300 -0.197 0.000 1.138 107 D CA 1.077 55.009 54.000 -0.113 0.000 0.676 107 D CB -1.077 39.669 40.800 -0.090 0.000 1.069 107 D HN 0.534 nan 8.370 nan 0.000 0.430 108 N N 0.155 118.691 118.700 -0.275 0.000 2.463 108 N HA 0.520 5.232 4.740 -0.045 0.000 0.270 108 N C 0.432 175.577 175.510 -0.608 0.000 1.205 108 N CA -0.183 52.553 53.050 -0.523 0.000 0.974 108 N CB 1.076 39.098 38.487 -0.776 0.000 1.197 108 N HN 0.152 nan 8.380 nan 0.000 0.504 109 L N 1.925 122.724 121.223 -0.706 0.000 2.372 109 L HA 0.461 4.773 4.340 -0.045 0.000 0.273 109 L C -1.171 175.371 176.870 -0.547 0.000 0.989 109 L CA -0.562 53.988 54.840 -0.482 0.000 0.841 109 L CB 0.533 42.437 42.059 -0.258 0.000 1.225 109 L HN 0.273 nan 8.230 nan 0.000 0.414 110 F N 3.537 123.393 119.950 -0.158 0.000 2.469 110 F HA 0.478 4.979 4.527 -0.044 0.000 0.332 110 F C -1.215 174.300 175.800 -0.476 0.000 1.103 110 F CA -1.963 55.823 58.000 -0.358 0.000 0.979 110 F CB 1.033 39.954 39.000 -0.132 0.000 1.137 110 F HN 0.305 nan 8.300 nan 0.000 0.463 111 P HA 0.014 nan 4.420 nan 0.000 0.224 111 P C -0.184 176.947 177.300 -0.282 0.000 1.157 111 P CA 0.710 63.464 63.100 -0.576 0.000 0.799 111 P CB 0.630 31.608 31.700 -1.203 0.000 0.809 112 S N -2.836 112.743 115.700 -0.202 0.000 2.596 112 S HA 0.560 5.003 4.470 -0.045 0.000 0.270 112 S C 1.169 175.766 174.600 -0.005 0.000 1.155 112 S CA -0.163 58.002 58.200 -0.058 0.000 0.827 112 S CB 0.994 64.175 63.200 -0.030 0.000 1.130 112 S HN -0.003 nan 8.310 nan 0.000 0.467 113 G N 0.485 109.280 108.800 -0.008 0.000 2.418 113 G HA2 -0.162 3.771 3.960 -0.045 0.000 0.217 113 G HA3 -0.162 3.771 3.960 -0.045 0.000 0.217 113 G C 0.841 175.725 174.900 -0.026 0.000 1.158 113 G CA 1.280 46.367 45.100 -0.021 0.000 0.771 113 G HN 0.848 nan 8.290 nan 0.000 0.545 114 D N -0.706 119.691 120.400 -0.005 0.000 2.117 114 D HA -0.131 4.481 4.640 -0.045 0.000 0.197 114 D C 1.995 178.295 176.300 0.000 0.000 0.987 114 D CA 0.643 54.636 54.000 -0.012 0.000 0.829 114 D CB -0.225 40.571 40.800 -0.007 0.000 0.961 114 D HN 0.182 nan 8.370 nan 0.000 0.460 115 F N 1.492 121.363 119.950 -0.131 0.000 2.095 115 F HA -0.114 4.385 4.527 -0.046 0.000 0.298 115 F C 2.212 177.909 175.800 -0.171 0.000 1.104 115 F CA 1.933 59.851 58.000 -0.137 0.000 1.232 115 F CB -0.536 38.299 39.000 -0.275 0.000 0.987 115 F HN 0.010 nan 8.300 nan 0.000 0.475 116 E N 0.147 120.331 120.200 -0.027 0.000 2.058 116 E HA -0.305 4.018 4.350 -0.045 0.000 0.194 116 E C 2.548 178.922 176.600 -0.378 0.000 0.997 116 E CA 1.512 57.516 56.400 -0.660 0.000 0.801 116 E CB -0.391 28.850 29.700 -0.766 0.000 0.746 116 E HN 0.440 nan 8.360 nan 0.000 0.450 117 R N 0.433 120.821 120.500 -0.186 0.000 2.073 117 R HA -0.145 4.168 4.340 -0.045 0.000 0.234 117 R C 2.439 178.687 176.300 -0.087 0.000 1.134 117 R CA 1.846 57.879 56.100 -0.112 0.000 0.952 117 R CB -0.335 29.919 30.300 -0.076 0.000 0.850 117 R HN 0.297 nan 8.270 nan 0.000 0.433 118 I N -0.734 119.773 120.570 -0.105 0.000 2.179 118 I HA -0.273 3.870 4.170 -0.045 0.000 0.242 118 I C 1.806 177.814 176.117 -0.181 0.000 1.088 118 I CA 1.354 62.555 61.300 -0.164 0.000 1.357 118 I CB -0.347 37.509 38.000 -0.239 0.000 1.051 118 I HN 0.316 nan 8.210 nan 0.000 0.409 119 W N 0.745 121.919 121.300 -0.210 0.000 2.518 119 W HA -0.072 4.560 4.660 -0.046 0.000 0.273 119 W C 2.711 179.352 176.519 0.204 0.000 1.247 119 W CA 0.963 58.320 57.345 0.021 0.000 1.288 119 W CB -0.752 28.739 29.460 0.052 0.000 1.107 119 W HN -0.037 nan 8.180 nan 0.000 0.586 120 T N -0.262 114.423 114.554 0.219 0.000 2.777 120 T HA -0.250 4.073 4.350 -0.045 0.000 0.266 120 T C 1.677 176.518 174.700 0.236 0.000 1.040 120 T CA 1.718 63.957 62.100 0.232 0.000 1.141 120 T CB -0.199 68.712 68.868 0.071 0.000 0.868 120 T HN 0.003 nan 8.240 nan 0.000 0.444 121 Q N 0.098 119.973 119.800 0.125 0.000 2.079 121 Q HA -0.091 4.222 4.340 -0.045 0.000 0.200 121 Q C 1.906 177.972 176.000 0.111 0.000 0.974 121 Q CA 1.437 57.294 55.803 0.091 0.000 0.840 121 Q CB -0.610 28.142 28.738 0.023 0.000 0.898 121 Q HN 0.635 nan 8.270 nan 0.000 0.430 122 Y N -0.180 120.085 120.300 -0.059 0.000 2.181 122 Y HA -0.193 4.330 4.550 -0.046 0.000 0.288 122 Y C 1.837 177.750 175.900 0.022 0.000 1.146 122 Y CA 1.646 59.669 58.100 -0.128 0.000 1.164 122 Y CB -0.695 37.520 38.460 -0.408 0.000 0.982 122 Y HN 0.272 nan 8.280 nan 0.000 0.515 123 F N 1.075 121.033 119.950 0.014 0.000 2.102 123 F HA -0.196 4.303 4.527 -0.047 0.000 0.298 123 F C 2.071 177.903 175.800 0.053 0.000 1.105 123 F CA 2.192 60.237 58.000 0.075 0.000 1.239 123 F CB -0.488 38.685 39.000 0.289 0.000 0.991 123 F HN 0.022 nan 8.300 nan 0.000 0.474 124 D N 0.218 120.733 120.400 0.192 0.000 2.123 124 D HA -0.173 4.439 4.640 -0.045 0.000 0.196 124 D C 2.379 178.620 176.300 -0.098 0.000 0.992 124 D CA 1.335 55.398 54.000 0.105 0.000 0.833 124 D CB -0.393 40.498 40.800 0.153 0.000 0.954 124 D HN 0.364 nan 8.370 nan 0.000 0.455 125 R N 0.279 120.694 120.500 -0.141 0.000 2.092 125 R HA -0.039 4.273 4.340 -0.045 0.000 0.231 125 R C 2.394 178.485 176.300 -0.349 0.000 1.119 125 R CA 0.791 56.777 56.100 -0.191 0.000 0.970 125 R CB -0.039 30.184 30.300 -0.128 0.000 0.864 125 R HN 0.274 nan 8.270 nan 0.000 0.440 126 Q N -0.497 118.966 119.800 -0.563 0.000 2.079 126 Q HA -0.187 4.126 4.340 -0.045 0.000 0.200 126 Q C 1.870 177.179 176.000 -1.151 0.000 0.974 126 Q CA 1.235 56.502 55.803 -0.894 0.000 0.840 126 Q CB -0.216 27.859 28.738 -1.105 0.000 0.898 126 Q HN 0.354 nan 8.270 nan 0.000 0.430 127 Y N 1.839 121.437 120.300 -1.169 0.000 2.200 127 Y HA -0.168 4.356 4.550 -0.044 0.000 0.290 127 Y C 2.305 177.967 175.900 -0.398 0.000 1.137 127 Y CA 1.411 59.059 58.100 -0.754 0.000 1.163 127 Y CB -0.560 37.644 38.460 -0.428 0.000 0.988 127 Y HN 0.029 nan 8.280 nan 0.000 0.518 128 T N 0.638 115.025 114.554 -0.278 0.000 2.708 128 T HA -0.176 4.146 4.350 -0.045 0.000 0.266 128 T C 2.148 176.723 174.700 -0.209 0.000 1.037 128 T CA 1.662 63.613 62.100 -0.247 0.000 1.146 128 T CB -0.711 68.055 68.868 -0.171 0.000 0.865 128 T HN 0.418 nan 8.240 nan 0.000 0.435 129 A N 1.142 123.824 122.820 -0.231 0.000 1.930 129 A HA -0.067 4.226 4.320 -0.045 0.000 0.217 129 A C 2.611 180.110 177.584 -0.141 0.000 1.175 129 A CA 1.867 53.801 52.037 -0.172 0.000 0.627 129 A CB -0.779 18.107 19.000 -0.189 0.000 0.815 129 A HN 0.438 nan 8.150 nan 0.000 0.443 130 S N -0.401 115.175 115.700 -0.208 0.000 2.356 130 S HA -0.141 4.302 4.470 -0.045 0.000 0.223 130 S C 2.091 176.696 174.600 0.007 0.000 1.032 130 S CA 1.301 59.456 58.200 -0.075 0.000 1.005 130 S CB -0.311 62.863 63.200 -0.043 0.000 0.867 130 S HN 0.594 nan 8.310 nan 0.000 0.449 131 R N 1.147 121.620 120.500 -0.045 0.000 2.096 131 R HA -0.002 4.310 4.340 -0.045 0.000 0.235 131 R C 2.589 178.879 176.300 -0.016 0.000 1.127 131 R CA 1.211 57.285 56.100 -0.043 0.000 0.968 131 R CB -0.526 29.669 30.300 -0.175 0.000 0.861 131 R HN 0.409 nan 8.270 nan 0.000 0.440 132 A N 0.645 123.439 122.820 -0.043 0.000 1.877 132 A HA -0.131 4.162 4.320 -0.045 0.000 0.216 132 A C 2.281 179.879 177.584 0.025 0.000 1.186 132 A CA 1.493 53.517 52.037 -0.021 0.000 0.620 132 A CB -0.701 18.273 19.000 -0.044 0.000 0.822 132 A HN 0.206 nan 8.150 nan 0.000 0.443 133 V N -0.371 119.577 119.914 0.056 0.000 2.548 133 V HA -0.065 4.028 4.120 -0.045 0.000 0.249 133 V C 2.734 178.942 176.094 0.190 0.000 1.055 133 V CA 1.986 64.368 62.300 0.137 0.000 1.065 133 V CB -0.562 31.389 31.823 0.212 0.000 0.681 133 V HN 0.588 nan 8.190 nan 0.000 0.462 134 A N -0.111 122.803 122.820 0.157 0.000 1.930 134 A HA -0.219 4.073 4.320 -0.045 0.000 0.217 134 A C 2.352 180.033 177.584 0.161 0.000 1.175 134 A CA 1.847 53.993 52.037 0.182 0.000 0.627 134 A CB -0.626 18.478 19.000 0.174 0.000 0.815 134 A HN 0.561 nan 8.150 nan 0.000 0.443 135 R N -0.466 120.103 120.500 0.116 0.000 2.096 135 R HA -0.137 4.176 4.340 -0.045 0.000 0.235 135 R C 1.786 178.138 176.300 0.087 0.000 1.127 135 R CA 1.545 57.698 56.100 0.088 0.000 0.968 135 R CB -0.101 30.227 30.300 0.048 0.000 0.861 135 R HN 0.436 nan 8.270 nan 0.000 0.440 136 E N -0.079 120.180 120.200 0.098 0.000 2.107 136 E HA -0.107 4.216 4.350 -0.045 0.000 0.191 136 E C 2.044 178.802 176.600 0.264 0.000 0.982 136 E CA 0.854 57.322 56.400 0.113 0.000 0.809 136 E CB -0.128 29.567 29.700 -0.007 0.000 0.756 136 E HN 0.182 nan 8.360 nan 0.000 0.459 137 V N 1.526 121.605 119.914 0.275 0.000 2.343 137 V HA -0.228 3.865 4.120 -0.045 0.000 0.247 137 V C 2.473 178.614 176.094 0.078 0.000 1.051 137 V CA 1.311 63.714 62.300 0.172 0.000 1.036 137 V CB -0.481 31.430 31.823 0.148 0.000 0.654 137 V HN 0.191 nan 8.190 nan 0.000 0.451 138 L N -0.596 120.675 121.223 0.081 0.000 2.056 138 L HA -0.152 4.161 4.340 -0.045 0.000 0.207 138 L C 2.714 179.600 176.870 0.026 0.000 1.078 138 L CA 1.722 56.580 54.840 0.029 0.000 0.749 138 L CB -0.570 41.502 42.059 0.021 0.000 0.901 138 L HN 0.225 nan 8.230 nan 0.000 0.433 139 R N 0.300 120.829 120.500 0.048 0.000 2.075 139 R HA -0.133 4.180 4.340 -0.045 0.000 0.232 139 R C 2.304 178.628 176.300 0.039 0.000 1.126 139 R CA 1.328 57.450 56.100 0.036 0.000 0.963 139 R CB -0.218 30.102 30.300 0.035 0.000 0.858 139 R HN 0.326 nan 8.270 nan 0.000 0.435 140 A N -0.110 122.755 122.820 0.074 0.000 2.070 140 A HA -0.111 4.181 4.320 -0.045 0.000 0.220 140 A C 1.807 179.393 177.584 0.004 0.000 1.159 140 A CA 1.777 53.855 52.037 0.067 0.000 0.656 140 A CB -0.413 18.683 19.000 0.160 0.000 0.800 140 A HN 0.584 nan 8.150 nan 0.000 0.453 141 T N -4.760 109.788 114.554 -0.011 0.000 3.092 141 T HA 0.423 4.746 4.350 -0.045 0.000 0.258 141 T C 1.162 175.854 174.700 -0.014 0.000 1.031 141 T CA 0.857 62.941 62.100 -0.026 0.000 0.925 141 T CB -0.040 68.804 68.868 -0.039 0.000 1.036 141 T HN 1.588 nan 8.240 nan 0.000 0.544 142 G N 1.685 110.482 108.800 -0.006 0.000 2.305 142 G HA2 -0.237 3.695 3.960 -0.045 0.000 0.287 142 G HA3 -0.237 3.695 3.960 -0.045 0.000 0.287 142 G C -0.002 174.892 174.900 -0.011 0.000 1.036 142 G CA 0.328 45.425 45.100 -0.005 0.000 0.887 142 G HN 0.664 nan 8.290 nan 0.000 0.505 143 T N 0.055 114.598 114.554 -0.019 0.000 2.744 143 T HA 0.499 4.822 4.350 -0.045 0.000 0.291 143 T C -0.038 174.635 174.700 -0.046 0.000 0.957 143 T CA -0.130 61.949 62.100 -0.036 0.000 1.002 143 T CB 1.813 70.647 68.868 -0.057 0.000 0.919 143 T HN 0.395 nan 8.240 nan 0.000 0.468 144 E N 4.569 124.746 120.200 -0.039 0.000 2.183 144 E HA 0.415 4.737 4.350 -0.045 0.000 0.250 144 E C -2.515 174.060 176.600 -0.043 0.000 0.901 144 E CA -2.176 54.205 56.400 -0.032 0.000 0.741 144 E CB 0.522 30.218 29.700 -0.007 0.000 1.182 144 E HN 0.258 nan 8.360 nan 0.000 0.425 145 P HA 0.019 nan 4.420 nan 0.000 0.268 145 P C -0.539 176.792 177.300 0.050 0.000 1.208 145 P CA -0.202 62.849 63.100 -0.081 0.000 0.777 145 P CB 0.510 32.010 31.700 -0.334 0.000 0.875 146 D N 1.377 121.843 120.400 0.111 0.000 2.434 146 D HA 0.105 4.718 4.640 -0.045 0.000 0.252 146 D C 1.213 177.595 176.300 0.137 0.000 1.185 146 D CA 1.537 55.591 54.000 0.090 0.000 0.886 146 D CB 0.034 40.862 40.800 0.048 0.000 1.148 146 D HN 0.686 nan 8.370 nan 0.000 0.483 147 G N 2.286 111.146 108.800 0.100 0.000 2.194 147 G HA2 -0.026 3.907 3.960 -0.045 0.000 0.236 147 G HA3 -0.026 3.907 3.960 -0.045 0.000 0.236 147 G C 0.655 175.624 174.900 0.116 0.000 0.987 147 G CA 0.151 45.321 45.100 0.115 0.000 0.635 147 G HN 1.465 nan 8.290 nan 0.000 0.520 148 G N -2.360 106.502 108.800 0.103 0.000 2.663 148 G HA2 0.183 4.116 3.960 -0.045 0.000 0.686 148 G HA3 0.183 4.116 3.960 -0.045 0.000 0.686 148 G C 0.673 175.646 174.900 0.121 0.000 1.246 148 G CA 0.037 45.191 45.100 0.090 0.000 0.795 148 G HN 1.250 nan 8.290 nan 0.000 0.627 149 V N 0.973 120.943 119.914 0.093 0.000 2.261 149 V HA -0.121 3.971 4.120 -0.045 0.000 0.246 149 V C 2.717 178.914 176.094 0.172 0.000 1.047 149 V CA 2.725 65.100 62.300 0.124 0.000 1.015 149 V CB -0.478 31.391 31.823 0.078 0.000 0.642 149 V HN 0.764 nan 8.190 nan 0.000 0.446 150 E N 0.402 120.671 120.200 0.114 0.000 2.110 150 E HA -0.148 4.175 4.350 -0.045 0.000 0.193 150 E C 2.313 178.979 176.600 0.111 0.000 0.988 150 E CA 1.463 57.919 56.400 0.093 0.000 0.804 150 E CB -0.574 29.161 29.700 0.058 0.000 0.745 150 E HN 0.575 nan 8.360 nan 0.000 0.458 151 A N 0.601 123.503 122.820 0.137 0.000 1.969 151 A HA -0.142 4.150 4.320 -0.045 0.000 0.218 151 A C 2.034 179.728 177.584 0.183 0.000 1.169 151 A CA 0.975 53.098 52.037 0.144 0.000 0.635 151 A CB -0.685 18.404 19.000 0.149 0.000 0.810 151 A HN 0.268 nan 8.150 nan 0.000 0.445 152 F N 0.511 120.500 119.950 0.065 0.000 2.146 152 F HA -0.045 4.455 4.527 -0.046 0.000 0.298 152 F C 1.704 177.509 175.800 0.010 0.000 1.096 152 F CA 1.514 59.534 58.000 0.033 0.000 1.275 152 F CB -0.133 38.870 39.000 0.005 0.000 1.008 152 F HN 0.121 nan 8.300 nan 0.000 0.480 153 L N -0.372 120.869 121.223 0.029 0.000 2.418 153 L HA -0.025 4.288 4.340 -0.045 0.000 0.218 153 L C 0.280 177.140 176.870 -0.017 0.000 1.125 153 L CA 0.492 55.298 54.840 -0.057 0.000 0.835 153 L CB -0.593 41.488 42.059 0.037 0.000 0.953 153 L HN 0.016 nan 8.230 nan 0.000 0.454 154 D N 0.645 121.061 120.400 0.025 0.000 2.483 154 D HA 0.164 4.777 4.640 -0.045 0.000 0.220 154 D C 0.214 176.572 176.300 0.096 0.000 1.173 154 D CA -0.376 53.677 54.000 0.088 0.000 0.964 154 D CB 0.180 41.027 40.800 0.078 0.000 1.046 154 D HN 0.260 nan 8.370 nan 0.000 0.517 155 C N 1.475 120.856 119.300 0.136 0.000 3.925 155 C HA 0.640 5.073 4.460 -0.045 0.000 0.259 155 C C 0.115 175.122 174.990 0.027 0.000 3.437 155 C CA -0.660 58.377 59.018 0.032 0.000 1.834 155 C CB 0.811 28.473 27.740 -0.130 0.000 3.946 155 C HN 0.346 nan 8.230 nan 0.000 0.494 156 E N 2.061 122.211 120.200 -0.083 0.000 3.406 156 E HA 0.365 4.688 4.350 -0.045 0.000 0.210 156 E C -2.543 173.872 176.600 -0.309 0.000 1.167 156 E CA -1.374 54.920 56.400 -0.177 0.000 1.132 156 E CB 0.487 30.069 29.700 -0.197 0.000 1.309 156 E HN 0.550 nan 8.360 nan 0.000 0.424 157 P HA 0.157 nan 4.420 nan 0.000 0.272 157 P C -0.347 176.718 177.300 -0.393 0.000 1.230 157 P CA -0.606 62.234 63.100 -0.434 0.000 0.788 157 P CB 1.260 32.586 31.700 -0.623 0.000 0.949 158 L N 2.782 123.727 121.223 -0.463 0.000 2.476 158 L HA 0.489 4.802 4.340 -0.045 0.000 0.269 158 L C -1.550 175.152 176.870 -0.279 0.000 0.965 158 L CA -0.933 53.769 54.840 -0.231 0.000 0.845 158 L CB 1.568 43.591 42.059 -0.060 0.000 1.259 158 L HN 0.169 nan 8.230 nan 0.000 0.403 159 L N 5.347 126.537 121.223 -0.056 0.000 2.296 159 L HA 0.688 5.000 4.340 -0.045 0.000 0.286 159 L C -0.863 176.134 176.870 0.212 0.000 1.023 159 L CA -0.001 54.915 54.840 0.127 0.000 0.812 159 L CB 1.187 43.566 42.059 0.533 0.000 1.223 159 L HN 0.681 nan 8.230 nan 0.000 0.421 160 R N 4.894 125.523 120.500 0.215 0.000 2.476 160 R HA 0.413 4.726 4.340 -0.045 0.000 0.305 160 R C -1.725 174.817 176.300 0.403 0.000 0.965 160 R CA -0.566 55.690 56.100 0.260 0.000 0.867 160 R CB 1.867 32.264 30.300 0.162 0.000 1.176 160 R HN 0.576 nan 8.270 nan 0.000 0.447 161 F N 3.419 123.617 119.950 0.413 0.000 2.402 161 F HA 0.470 4.971 4.527 -0.045 0.000 0.355 161 F C -0.365 175.686 175.800 0.417 0.000 1.123 161 F CA -0.642 57.668 58.000 0.517 0.000 1.021 161 F CB 0.892 40.368 39.000 0.793 0.000 1.160 161 F HN 0.290 nan 8.300 nan 0.000 0.451 162 R N 4.683 125.198 120.500 0.026 0.000 2.589 162 R HA 0.365 4.677 4.340 -0.045 0.000 0.293 162 R C -1.887 174.367 176.300 -0.077 0.000 0.963 162 R CA -0.975 55.091 56.100 -0.057 0.000 0.905 162 R CB 1.772 31.978 30.300 -0.156 0.000 1.144 162 R HN 0.605 nan 8.270 nan 0.000 0.459 163 Y N 3.085 123.166 120.300 -0.365 0.000 2.338 163 Y HA 0.372 4.894 4.550 -0.046 0.000 0.328 163 Y C -1.467 174.223 175.900 -0.351 0.000 0.965 163 Y CA -1.810 56.200 58.100 -0.151 0.000 1.208 163 Y CB 0.707 39.126 38.460 -0.068 0.000 1.132 163 Y HN 0.493 nan 8.280 nan 0.000 0.469 164 F N 8.073 127.878 119.950 -0.242 0.000 2.344 164 F HA 0.418 4.916 4.527 -0.050 0.000 0.344 164 F C -2.047 173.508 175.800 -0.408 0.000 1.140 164 F CA -2.699 55.136 58.000 -0.275 0.000 1.256 164 F CB -0.209 38.720 39.000 -0.119 0.000 1.573 164 F HN 0.347 nan 8.300 nan 0.000 0.547 179 R N 1.278 121.817 120.500 0.064 0.000 2.300 179 R HA 0.375 4.688 4.340 -0.045 0.000 0.199 179 R C -0.175 176.168 176.300 0.073 0.000 0.920 179 R CA 0.419 56.552 56.100 0.055 0.000 1.046 179 R CB 0.536 30.846 30.300 0.017 0.000 0.984 179 R HN 0.628 nan 8.270 nan 0.000 0.493 180 M N 0.347 119.999 119.600 0.086 0.000 2.331 180 M HA 0.318 4.771 4.480 -0.045 0.000 0.249 180 M C -1.618 174.760 176.300 0.130 0.000 1.010 180 M CA -0.423 54.939 55.300 0.103 0.000 0.939 180 M CB 1.669 34.351 32.600 0.137 0.000 2.126 180 M HN 0.030 nan 8.290 nan 0.000 0.472 181 A N 5.390 128.259 122.820 0.081 0.000 2.507 181 A HA 0.576 4.868 4.320 -0.045 0.000 0.235 181 A C -2.627 175.042 177.584 0.143 0.000 1.070 181 A CA -0.728 51.345 52.037 0.060 0.000 0.768 181 A CB -0.679 18.334 19.000 0.021 0.000 1.011 181 A HN 0.562 nan 8.150 nan 0.000 0.502 182 P HA 0.207 nan 4.420 nan 0.000 0.264 182 P C -0.453 176.902 177.300 0.091 0.000 1.193 182 P CA 0.895 64.019 63.100 0.041 0.000 0.763 182 P CB 0.345 32.041 31.700 -0.005 0.000 0.810 183 H N 0.960 119.957 119.070 -0.121 0.000 2.932 183 H HA 0.388 4.920 4.556 -0.040 0.000 0.307 183 H C -1.504 173.704 175.328 -0.200 0.000 1.391 183 H CA -0.842 55.123 56.048 -0.138 0.000 1.130 183 H CB 0.397 30.041 29.762 -0.197 0.000 1.836 183 H HN 0.400 nan 8.280 nan 0.000 0.522 184 Y N -0.417 119.797 120.300 -0.143 0.000 2.562 184 Y HA 0.601 5.131 4.550 -0.033 0.000 0.343 184 Y C -0.937 175.060 175.900 0.161 0.000 1.025 184 Y CA -1.248 56.794 58.100 -0.096 0.000 1.082 184 Y CB 0.882 39.346 38.460 0.006 0.000 1.264 184 Y HN 0.385 nan 8.280 nan 0.000 0.478 185 D N 1.491 122.098 120.400 0.345 0.000 2.264 185 D HA 0.319 4.932 4.640 -0.045 0.000 0.249 185 D C 0.242 176.702 176.300 0.267 0.000 1.070 185 D CA -0.269 53.912 54.000 0.302 0.000 0.912 185 D CB 1.669 42.727 40.800 0.430 0.000 1.193 185 D HN 0.732 nan 8.370 nan 0.000 0.427 186 L N 0.873 122.186 121.223 0.149 0.000 2.741 186 L HA 0.102 4.415 4.340 -0.045 0.000 0.237 186 L C 0.905 177.930 176.870 0.258 0.000 1.178 186 L CA -0.122 54.863 54.840 0.242 0.000 0.973 186 L CB -0.272 41.872 42.059 0.141 0.000 1.255 186 L HN 0.259 nan 8.230 nan 0.000 0.498 187 S N -0.845 114.980 115.700 0.210 0.000 2.661 187 S HA 0.200 4.643 4.470 -0.045 0.000 0.265 187 S C 0.812 175.533 174.600 0.202 0.000 1.225 187 S CA -0.574 57.736 58.200 0.183 0.000 0.986 187 S CB 1.339 64.705 63.200 0.278 0.000 1.008 187 S HN 0.131 nan 8.310 nan 0.000 0.565 188 M N 0.964 120.650 119.600 0.142 0.000 2.115 188 M HA 0.235 4.688 4.480 -0.045 0.000 0.261 188 M C 0.199 176.618 176.300 0.199 0.000 1.079 188 M CA 1.582 56.976 55.300 0.157 0.000 1.143 188 M CB -0.652 31.999 32.600 0.086 0.000 1.332 188 M HN 0.861 nan 8.290 nan 0.000 0.421 189 V N -3.149 116.886 119.914 0.202 0.000 3.114 189 V HA 0.762 4.855 4.120 -0.045 0.000 0.308 189 V C -0.923 175.319 176.094 0.246 0.000 1.168 189 V CA -0.649 61.777 62.300 0.209 0.000 1.015 189 V CB 1.531 33.457 31.823 0.172 0.000 1.050 189 V HN 0.209 nan 8.190 nan 0.000 0.433 190 T N 3.954 118.644 114.554 0.227 0.000 2.848 190 T HA 0.755 5.077 4.350 -0.045 0.000 0.285 190 T C -1.000 173.735 174.700 0.058 0.000 0.995 190 T CA -0.251 61.981 62.100 0.220 0.000 0.970 190 T CB 1.339 70.408 68.868 0.335 0.000 0.976 190 T HN 0.618 nan 8.240 nan 0.000 0.441 191 L N 3.772 125.019 121.223 0.040 0.000 2.307 191 L HA 0.650 4.962 4.340 -0.045 0.000 0.284 191 L C -0.520 176.305 176.870 -0.074 0.000 1.023 191 L CA -0.345 54.454 54.840 -0.068 0.000 0.810 191 L CB 1.249 43.257 42.059 -0.084 0.000 1.231 191 L HN 0.602 nan 8.230 nan 0.000 0.423 192 I N 2.478 122.962 120.570 -0.145 0.000 2.545 192 I HA 0.340 4.482 4.170 -0.045 0.000 0.292 192 I C 0.394 176.479 176.117 -0.052 0.000 1.040 192 I CA -0.377 60.864 61.300 -0.099 0.000 1.068 192 I CB 2.232 40.130 38.000 -0.170 0.000 1.251 192 I HN 0.667 nan 8.210 nan 0.000 0.424 193 Q N 2.919 122.740 119.800 0.036 0.000 2.481 193 Q HA 0.220 4.533 4.340 -0.045 0.000 0.219 193 Q C -0.080 175.985 176.000 0.109 0.000 0.920 193 Q CA -0.027 55.831 55.803 0.091 0.000 0.915 193 Q CB 0.717 29.553 28.738 0.163 0.000 1.057 193 Q HN 0.602 nan 8.270 nan 0.000 0.581 194 Q N -0.073 119.775 119.800 0.080 0.000 0.461 194 Q HA -0.203 4.110 4.340 -0.045 0.000 0.354 194 Q C -0.499 175.539 176.000 0.063 0.000 1.083 194 Q CA 1.304 57.137 55.803 0.050 0.000 0.268 194 Q CB -0.938 27.816 28.738 0.027 0.000 5.584 194 Q HN 0.496 nan 8.270 nan 0.000 0.327 202 V N 6.276 125.756 119.914 -0.722 0.000 2.294 202 V HA 0.236 4.329 4.120 -0.045 0.000 0.272 202 V C 0.685 176.190 176.094 -0.982 0.000 1.027 202 V CA 0.477 62.408 62.300 -0.614 0.000 0.823 202 V CB 0.767 32.432 31.823 -0.262 0.000 1.030 202 V HN 0.899 nan 8.190 nan 0.000 0.457 203 S N 4.710 119.878 115.700 -0.887 0.000 2.395 203 S HA 0.082 4.525 4.470 -0.045 0.000 0.225 203 S C 0.767 175.159 174.600 -0.347 0.000 1.027 203 S CA 0.258 58.086 58.200 -0.619 0.000 0.965 203 S CB -0.091 62.925 63.200 -0.307 0.000 0.812 203 S HN 0.456 nan 8.310 nan 0.000 0.482 204 L N 2.722 123.795 121.223 -0.250 0.000 2.410 204 L HA 0.386 4.699 4.340 -0.045 0.000 0.273 204 L C -0.404 176.379 176.870 -0.145 0.000 1.144 204 L CA 0.516 55.269 54.840 -0.145 0.000 0.863 204 L CB 0.339 42.371 42.059 -0.045 0.000 1.140 204 L HN 0.365 nan 8.230 nan 0.000 0.463 205 Q N 3.788 123.468 119.800 -0.200 0.000 2.389 205 Q HA 0.843 5.156 4.340 -0.045 0.000 0.277 205 Q C -1.434 174.624 176.000 0.097 0.000 1.082 205 Q CA -0.940 54.793 55.803 -0.117 0.000 0.810 205 Q CB 2.256 30.801 28.738 -0.322 0.000 1.374 205 Q HN 0.807 nan 8.270 nan 0.000 0.422 206 A N 1.263 124.260 122.820 0.296 0.000 2.498 206 A HA 0.472 4.765 4.320 -0.045 0.000 0.298 206 A C -1.103 176.685 177.584 0.340 0.000 1.075 206 A CA -0.634 51.623 52.037 0.365 0.000 0.714 206 A CB 1.791 20.976 19.000 0.309 0.000 1.299 206 A HN 0.615 nan 8.150 nan 0.000 0.407 207 E N 1.322 121.634 120.200 0.186 0.000 2.257 207 E HA 0.410 4.733 4.350 -0.045 0.000 0.278 207 E C -1.375 175.210 176.600 -0.024 0.000 1.049 207 E CA 0.247 56.578 56.400 -0.115 0.000 0.876 207 E CB 0.622 30.173 29.700 -0.248 0.000 1.035 207 E HN 0.370 nan 8.360 nan 0.000 0.419 208 V N 3.378 123.274 119.914 -0.029 0.000 2.569 208 V HA 0.392 4.485 4.120 -0.045 0.000 0.301 208 V C 0.904 176.989 176.094 -0.016 0.000 1.044 208 V CA -0.197 62.109 62.300 0.010 0.000 0.874 208 V CB 1.481 33.339 31.823 0.058 0.000 1.002 208 V HN 0.856 nan 8.190 nan 0.000 0.424 209 G N 3.069 111.859 108.800 -0.017 0.000 2.175 209 G HA2 0.027 3.960 3.960 -0.045 0.000 0.265 209 G HA3 0.027 3.960 3.960 -0.045 0.000 0.265 209 G C 1.154 176.026 174.900 -0.046 0.000 0.979 209 G CA 0.848 45.936 45.100 -0.021 0.000 0.663 209 G HN 2.482 nan 8.290 nan 0.000 0.533 210 G N -2.391 106.359 108.800 -0.084 0.000 2.144 210 G HA2 0.409 4.342 3.960 -0.045 0.000 0.218 210 G HA3 0.409 4.342 3.960 -0.045 0.000 0.218 210 G C 0.353 175.157 174.900 -0.159 0.000 0.988 210 G CA 0.954 45.983 45.100 -0.118 0.000 0.659 210 G HN 2.427 nan 8.290 nan 0.000 0.522 211 A N -0.716 122.004 122.820 -0.166 0.000 2.572 211 A HA 0.792 5.085 4.320 -0.045 0.000 0.295 211 A C -0.699 176.796 177.584 -0.149 0.000 1.072 211 A CA -0.805 51.138 52.037 -0.156 0.000 0.691 211 A CB 0.935 19.918 19.000 -0.028 0.000 1.291 211 A HN 0.767 nan 8.150 nan 0.000 0.404 212 F N 1.651 121.648 119.950 0.078 0.000 2.502 212 F HA 0.396 4.894 4.527 -0.048 0.000 0.371 212 F C 1.026 176.867 175.800 0.070 0.000 1.083 212 F CA 0.750 58.810 58.000 0.100 0.000 1.174 212 F CB 1.089 40.190 39.000 0.169 0.000 1.096 212 F HN 0.416 nan 8.300 nan 0.000 0.545 213 T N 3.783 118.484 114.554 0.246 0.000 2.824 213 T HA 0.217 4.540 4.350 -0.045 0.000 0.280 213 T C -0.395 174.383 174.700 0.129 0.000 0.995 213 T CA -0.908 61.284 62.100 0.154 0.000 1.009 213 T CB 0.915 69.855 68.868 0.120 0.000 0.955 213 T HN 0.312 nan 8.240 nan 0.000 0.452 214 D N 2.184 122.632 120.400 0.081 0.000 2.372 214 D HA 0.186 4.799 4.640 -0.045 0.000 0.243 214 D C -0.196 176.141 176.300 0.062 0.000 1.121 214 D CA 0.074 54.093 54.000 0.031 0.000 0.898 214 D CB 1.076 41.875 40.800 -0.002 0.000 1.202 214 D HN 0.350 nan 8.370 nan 0.000 0.428 215 L N 3.821 125.069 121.223 0.041 0.000 2.445 215 L HA 0.254 4.567 4.340 -0.045 0.000 0.252 215 L C -2.080 174.855 176.870 0.109 0.000 1.105 215 L CA -1.561 53.333 54.840 0.090 0.000 0.943 215 L CB 1.464 43.525 42.059 0.003 0.000 1.277 215 L HN 0.084 nan 8.230 nan 0.000 0.465 216 P HA 0.036 nan 4.420 nan 0.000 0.274 216 P C -0.915 176.520 177.300 0.225 0.000 1.246 216 P CA -0.288 62.899 63.100 0.144 0.000 0.795 216 P CB 0.624 32.372 31.700 0.079 0.000 1.006 217 Y N 0.075 120.394 120.300 0.033 0.000 2.336 217 Y HA 0.440 4.963 4.550 -0.046 0.000 0.331 217 Y C 0.118 176.020 175.900 0.003 0.000 1.211 217 Y CA -0.848 57.283 58.100 0.052 0.000 1.346 217 Y CB 0.533 39.010 38.460 0.028 0.000 1.271 217 Y HN 0.171 nan 8.280 nan 0.000 0.538 218 R N 4.972 125.337 120.500 -0.224 0.000 2.371 218 R HA 0.253 4.566 4.340 -0.045 0.000 0.312 218 R C -2.375 173.784 176.300 -0.236 0.000 0.980 218 R CA -2.024 53.848 56.100 -0.381 0.000 0.867 218 R CB 1.435 31.551 30.300 -0.307 0.000 1.163 218 R HN 0.517 nan 8.270 nan 0.000 0.492 219 P HA -0.162 nan 4.420 nan 0.000 0.220 219 P C 0.553 177.829 177.300 -0.040 0.000 1.144 219 P CA 1.264 64.318 63.100 -0.077 0.000 0.800 219 P CB 0.321 31.977 31.700 -0.073 0.000 0.772 220 D N -2.207 118.144 120.400 -0.083 0.000 2.363 220 D HA 0.261 4.874 4.640 -0.045 0.000 0.214 220 D C 0.425 176.711 176.300 -0.024 0.000 1.093 220 D CA -0.138 53.832 54.000 -0.050 0.000 0.837 220 D CB 0.389 41.146 40.800 -0.070 0.000 0.948 220 D HN 0.029 nan 8.370 nan 0.000 0.507 221 A N -0.213 122.605 122.820 -0.004 0.000 2.593 221 A HA 0.601 4.894 4.320 -0.045 0.000 0.290 221 A C -1.601 176.040 177.584 0.095 0.000 1.126 221 A CA -0.741 51.330 52.037 0.056 0.000 0.695 221 A CB 2.151 21.204 19.000 0.087 0.000 1.290 221 A HN 0.082 nan 8.150 nan 0.000 0.414 222 V N 0.740 120.704 119.914 0.085 0.000 2.628 222 V HA 0.701 4.794 4.120 -0.045 0.000 0.306 222 V C -0.993 175.064 176.094 -0.062 0.000 1.045 222 V CA -0.765 61.546 62.300 0.019 0.000 0.905 222 V CB 1.470 33.273 31.823 -0.034 0.000 0.997 222 V HN 1.094 nan 8.190 nan 0.000 0.436 223 L N 6.925 128.015 121.223 -0.222 0.000 2.305 223 L HA 0.611 4.924 4.340 -0.045 0.000 0.281 223 L C -0.573 175.935 176.870 -0.604 0.000 1.085 223 L CA 0.448 54.938 54.840 -0.584 0.000 0.813 223 L CB 1.461 43.086 42.059 -0.723 0.000 1.157 223 L HN 0.503 nan 8.230 nan 0.000 0.436 224 V N 5.917 125.373 119.914 -0.762 0.000 2.409 224 V HA 0.430 4.523 4.120 -0.045 0.000 0.291 224 V C -0.620 175.079 176.094 -0.659 0.000 1.020 224 V CA -0.432 61.442 62.300 -0.710 0.000 0.848 224 V CB 1.155 32.400 31.823 -0.963 0.000 0.990 224 V HN 0.484 nan 8.190 nan 0.000 0.430 225 F N 2.672 122.444 119.950 -0.297 0.000 2.436 225 F HA 0.519 5.022 4.527 -0.040 0.000 0.340 225 F C 0.571 176.340 175.800 -0.052 0.000 1.113 225 F CA -0.986 56.897 58.000 -0.195 0.000 1.022 225 F CB 1.276 40.156 39.000 -0.200 0.000 1.128 225 F HN 0.376 nan 8.300 nan 0.000 0.466 226 C N 2.370 121.803 119.300 0.222 0.000 2.536 226 C HA 0.727 5.159 4.460 -0.045 0.000 0.396 226 C C 0.981 176.114 174.990 0.240 0.000 1.279 226 C CA -0.446 58.697 59.018 0.209 0.000 2.148 226 C CB 0.192 28.045 27.740 0.187 0.000 2.584 226 C HN 0.976 nan 8.230 nan 0.000 0.579 227 G N 0.742 109.697 108.800 0.257 0.000 2.667 227 G HA2 0.529 4.462 3.960 -0.045 0.000 0.310 227 G HA3 0.529 4.462 3.960 -0.045 0.000 0.310 227 G C 0.758 175.855 174.900 0.329 0.000 1.259 227 G CA 0.192 45.477 45.100 0.308 0.000 1.019 227 G HN 0.954 nan 8.290 nan 0.000 0.496 228 A N -0.408 122.676 122.820 0.441 0.000 2.024 228 A HA -0.031 4.262 4.320 -0.045 0.000 0.220 228 A C 2.167 180.025 177.584 0.456 0.000 1.164 228 A CA 1.133 53.497 52.037 0.545 0.000 0.643 228 A CB -0.339 19.156 19.000 0.826 0.000 0.806 228 A HN 0.454 nan 8.150 nan 0.000 0.451 229 I N -0.358 120.427 120.570 0.359 0.000 2.546 229 I HA -0.180 3.962 4.170 -0.045 0.000 0.255 229 I C 2.807 179.038 176.117 0.190 0.000 1.163 229 I CA 1.227 62.675 61.300 0.247 0.000 1.457 229 I CB -1.454 36.668 38.000 0.203 0.000 1.092 229 I HN 0.374 nan 8.210 nan 0.000 0.434 230 A N 0.539 123.483 122.820 0.207 0.000 1.898 230 A HA -0.159 4.134 4.320 -0.045 0.000 0.216 230 A C 2.411 180.077 177.584 0.136 0.000 1.181 230 A CA 2.144 54.278 52.037 0.160 0.000 0.620 230 A CB -0.928 18.170 19.000 0.163 0.000 0.819 230 A HN 0.376 nan 8.150 nan 0.000 0.442 231 T N 0.206 114.875 114.554 0.190 0.000 2.708 231 T HA -0.147 4.176 4.350 -0.045 0.000 0.266 231 T C 1.853 176.682 174.700 0.215 0.000 1.037 231 T CA 1.575 63.792 62.100 0.196 0.000 1.146 231 T CB -0.404 68.613 68.868 0.249 0.000 0.865 231 T HN 0.294 nan 8.240 nan 0.000 0.435 232 L N 1.087 122.429 121.223 0.198 0.000 1.994 232 L HA 0.018 4.330 4.340 -0.045 0.000 0.208 232 L C 2.556 179.416 176.870 -0.016 0.000 1.071 232 L CA 1.488 56.278 54.840 -0.083 0.000 0.745 232 L CB -0.927 40.775 42.059 -0.595 0.000 0.892 232 L HN 0.106 nan 8.230 nan 0.000 0.431 233 V N -0.494 119.453 119.914 0.055 0.000 2.490 233 V HA -0.224 3.869 4.120 -0.045 0.000 0.250 233 V C 2.308 178.403 176.094 0.000 0.000 1.061 233 V CA 2.120 64.456 62.300 0.060 0.000 1.064 233 V CB -0.584 31.154 31.823 -0.143 0.000 0.670 233 V HN 0.847 nan 8.190 nan 0.000 0.461 234 T N -2.716 111.842 114.554 0.008 0.000 3.169 234 T HA 0.281 4.604 4.350 -0.045 0.000 0.250 234 T C 1.379 176.087 174.700 0.014 0.000 1.111 234 T CA 0.640 62.740 62.100 -0.000 0.000 1.010 234 T CB 0.081 68.948 68.868 -0.002 0.000 0.984 234 T HN 1.303 nan 8.240 nan 0.000 0.537 235 G N 0.726 109.545 108.800 0.032 0.000 2.198 235 G HA2 0.127 4.059 3.960 -0.045 0.000 0.260 235 G HA3 0.127 4.059 3.960 -0.045 0.000 0.260 235 G C 0.973 175.896 174.900 0.040 0.000 1.025 235 G CA 0.211 45.333 45.100 0.037 0.000 0.769 235 G HN 1.815 nan 8.290 nan 0.000 0.507 236 G N -1.619 107.214 108.800 0.056 0.000 2.141 236 G HA2 -0.258 3.675 3.960 -0.045 0.000 0.242 236 G HA3 -0.258 3.675 3.960 -0.045 0.000 0.242 236 G C 0.784 175.687 174.900 0.005 0.000 0.982 236 G CA 1.065 46.185 45.100 0.033 0.000 0.662 236 G HN 0.968 nan 8.290 nan 0.000 0.527 237 Q N -0.825 118.976 119.800 0.002 0.000 2.451 237 Q HA 0.336 4.648 4.340 -0.045 0.000 0.206 237 Q C 0.495 176.476 176.000 -0.031 0.000 0.947 237 Q CA 0.772 56.562 55.803 -0.020 0.000 0.937 237 Q CB 0.882 29.603 28.738 -0.029 0.000 1.025 237 Q HN 0.457 nan 8.270 nan 0.000 0.511 238 V N 1.113 121.023 119.914 -0.007 0.000 2.588 238 V HA 0.240 4.333 4.120 -0.045 0.000 0.304 238 V C -0.455 175.650 176.094 0.019 0.000 1.042 238 V CA -1.052 61.247 62.300 -0.001 0.000 0.877 238 V CB 2.046 33.881 31.823 0.021 0.000 0.996 238 V HN -0.009 nan 8.190 nan 0.000 0.425 239 K N 3.085 123.494 120.400 0.016 0.000 2.174 239 K HA 0.728 5.020 4.320 -0.045 0.000 0.275 239 K C -0.161 176.467 176.600 0.048 0.000 1.015 239 K CA -0.356 55.936 56.287 0.008 0.000 0.933 239 K CB 1.347 33.847 32.500 0.000 0.000 1.025 239 K HN 0.863 nan 8.250 nan 0.000 0.463 240 A N 6.368 129.202 122.820 0.023 0.000 2.412 240 A HA 0.353 4.646 4.320 -0.045 0.000 0.334 240 A C -2.361 175.240 177.584 0.028 0.000 1.419 240 A CA -1.637 50.448 52.037 0.080 0.000 0.930 240 A CB 0.159 19.236 19.000 0.129 0.000 1.149 240 A HN 0.611 nan 8.150 nan 0.000 0.515 241 P HA 0.194 nan 4.420 nan 0.000 0.275 241 P C -0.434 176.907 177.300 0.069 0.000 1.227 241 P CA -0.126 62.995 63.100 0.034 0.000 0.781 241 P CB 0.883 32.618 31.700 0.058 0.000 0.906 242 R N 2.418 122.944 120.500 0.043 0.000 2.539 242 R HA 0.361 4.673 4.340 -0.045 0.000 0.275 242 R C 0.633 176.986 176.300 0.088 0.000 1.077 242 R CA -0.146 55.967 56.100 0.020 0.000 1.097 242 R CB 0.361 30.697 30.300 0.060 0.000 1.018 242 R HN 0.758 nan 8.270 nan 0.000 0.483 243 H N 0.069 119.054 119.070 -0.142 0.000 2.981 243 H HA 0.399 4.932 4.556 -0.039 0.000 0.327 243 H C -1.020 174.299 175.328 -0.015 0.000 1.342 243 H CA -0.972 55.034 56.048 -0.070 0.000 1.123 243 H CB 1.688 31.209 29.762 -0.402 0.000 1.851 243 H HN 0.861 nan 8.280 nan 0.000 0.531 244 H N -1.209 117.854 119.070 -0.013 0.000 2.948 244 H HA 0.558 5.086 4.556 -0.046 0.000 0.315 244 H C -1.811 173.528 175.328 0.018 0.000 1.360 244 H CA -0.858 55.179 56.048 -0.019 0.000 1.125 244 H CB 1.325 31.012 29.762 -0.125 0.000 1.844 244 H HN 0.419 nan 8.280 nan 0.000 0.529 245 V N 0.974 120.907 119.914 0.032 0.000 2.407 245 V HA 0.605 4.698 4.120 -0.045 0.000 0.291 245 V C 0.577 176.672 176.094 0.002 0.000 1.018 245 V CA -0.341 61.922 62.300 -0.061 0.000 0.842 245 V CB 0.680 32.487 31.823 -0.027 0.000 0.996 245 V HN 1.027 nan 8.190 nan 0.000 0.426 246 A N 4.054 126.850 122.820 -0.041 0.000 2.286 246 A HA 0.922 5.215 4.320 -0.045 0.000 0.286 246 A C 0.410 178.111 177.584 0.194 0.000 1.097 246 A CA 0.228 52.326 52.037 0.101 0.000 0.821 246 A CB 0.989 20.059 19.000 0.116 0.000 1.076 246 A HN 1.246 nan 8.150 nan 0.000 0.490 258 Q N 0.722 120.569 119.800 0.078 0.000 2.782 258 Q HA 0.886 5.199 4.340 -0.045 0.000 0.308 258 Q C -0.513 175.646 176.000 0.266 0.000 0.883 258 Q CA -0.592 55.277 55.803 0.111 0.000 0.755 258 Q CB 0.565 29.307 28.738 0.007 0.000 1.454 258 Q HN 2.119 nan 8.270 nan 0.000 0.452 259 T N -1.546 113.146 114.554 0.229 0.000 2.908 259 T HA 0.863 5.185 4.350 -0.045 0.000 0.290 259 T C -0.008 174.699 174.700 0.010 0.000 1.034 259 T CA -0.109 62.116 62.100 0.208 0.000 1.010 259 T CB 1.497 70.516 68.868 0.251 0.000 1.068 259 T HN 1.991 nan 8.240 nan 0.000 0.481 260 S N 0.430 116.054 115.700 -0.126 0.000 2.540 260 S HA 0.668 5.111 4.470 -0.045 0.000 0.275 260 S C -0.790 173.694 174.600 -0.193 0.000 1.123 260 S CA -0.847 57.302 58.200 -0.085 0.000 0.907 260 S CB 1.745 64.978 63.200 0.055 0.000 1.081 260 S HN 0.958 nan 8.310 nan 0.000 0.476 261 S N 2.025 117.725 115.700 -0.001 0.000 2.474 261 S HA 0.630 5.073 4.470 -0.045 0.000 0.321 261 S C -0.967 173.714 174.600 0.135 0.000 1.080 261 S CA -0.500 57.820 58.200 0.200 0.000 1.106 261 S CB 0.202 63.672 63.200 0.450 0.000 0.984 261 S HN 0.768 nan 8.310 nan 0.000 0.464 262 V N 6.378 126.348 119.914 0.092 0.000 2.409 262 V HA 0.522 4.615 4.120 -0.045 0.000 0.291 262 V C -0.773 175.220 176.094 -0.168 0.000 1.020 262 V CA -0.743 61.498 62.300 -0.098 0.000 0.848 262 V CB 0.988 32.666 31.823 -0.242 0.000 0.990 262 V HN 0.861 nan 8.190 nan 0.000 0.430 263 F N 6.042 125.817 119.950 -0.291 0.000 2.375 263 F HA 0.697 5.198 4.527 -0.042 0.000 0.361 263 F C -0.766 174.905 175.800 -0.215 0.000 1.117 263 F CA -1.035 56.831 58.000 -0.223 0.000 1.037 263 F CB 0.920 39.824 39.000 -0.160 0.000 1.192 263 F HN 0.359 nan 8.300 nan 0.000 0.452 264 F N 6.982 126.791 119.950 -0.234 0.000 2.391 264 F HA 0.365 4.868 4.527 -0.040 0.000 0.359 264 F C -0.350 175.316 175.800 -0.224 0.000 1.122 264 F CA -0.925 57.000 58.000 -0.124 0.000 1.120 264 F CB 1.120 40.044 39.000 -0.126 0.000 1.142 264 F HN 0.263 nan 8.300 nan 0.000 0.483 265 L N 6.176 127.524 121.223 0.208 0.000 2.268 265 L HA 0.449 4.762 4.340 -0.045 0.000 0.289 265 L C -0.357 176.516 176.870 0.005 0.000 1.064 265 L CA -0.105 54.821 54.840 0.144 0.000 0.824 265 L CB -0.138 42.065 42.059 0.241 0.000 1.202 265 L HN 0.517 nan 8.230 nan 0.000 0.433 266 R N 6.457 126.882 120.500 -0.125 0.000 2.514 266 R HA 0.565 4.878 4.340 -0.045 0.000 0.301 266 R C -2.463 173.651 176.300 -0.311 0.000 0.962 266 R CA -1.896 54.074 56.100 -0.217 0.000 0.882 266 R CB 1.156 31.274 30.300 -0.303 0.000 1.143 266 R HN 0.451 nan 8.270 nan 0.000 0.452 267 P HA -0.031 nan 4.420 nan 0.000 0.272 267 P C -0.839 176.322 177.300 -0.233 0.000 1.240 267 P CA -0.381 62.416 63.100 -0.505 0.000 0.791 267 P CB 0.594 31.923 31.700 -0.619 0.000 0.978 268 N N -0.049 118.616 118.700 -0.058 0.000 2.444 268 N HA 0.077 4.790 4.740 -0.045 0.000 0.255 268 N C 1.562 177.212 175.510 0.232 0.000 1.255 268 N CA -0.054 53.072 53.050 0.127 0.000 0.933 268 N CB 0.362 38.932 38.487 0.139 0.000 1.143 268 N HN 0.423 nan 8.380 nan 0.000 0.453 269 A N 0.997 123.980 122.820 0.271 0.000 1.978 269 A HA -0.202 4.090 4.320 -0.045 0.000 0.220 269 A C 1.233 179.003 177.584 0.310 0.000 1.170 269 A CA 1.830 54.057 52.037 0.316 0.000 0.636 269 A CB -0.333 18.772 19.000 0.174 0.000 0.810 269 A HN 0.789 nan 8.150 nan 0.000 0.448 270 D N -1.459 119.089 120.400 0.247 0.000 2.328 270 D HA 0.010 4.623 4.640 -0.045 0.000 0.226 270 D C 0.380 176.833 176.300 0.255 0.000 1.066 270 D CA -0.637 53.484 54.000 0.202 0.000 0.861 270 D CB -0.762 40.122 40.800 0.140 0.000 0.912 270 D HN 0.272 nan 8.370 nan 0.000 0.521 271 F N 2.503 122.595 119.950 0.237 0.000 2.602 271 F HA 0.233 4.732 4.527 -0.048 0.000 0.385 271 F C -0.249 175.733 175.800 0.303 0.000 1.063 271 F CA -0.189 57.986 58.000 0.291 0.000 1.233 271 F CB 0.371 39.576 39.000 0.342 0.000 1.067 271 F HN -0.265 nan 8.300 nan 0.000 0.564 272 T N 8.446 122.768 114.554 -0.386 0.000 2.855 272 T HA 0.644 4.966 4.350 -0.045 0.000 0.281 272 T C -0.849 173.488 174.700 -0.604 0.000 1.007 272 T CA -0.196 61.617 62.100 -0.479 0.000 1.009 272 T CB 1.035 69.774 68.868 -0.215 0.000 0.983 272 T HN 0.500 nan 8.240 nan 0.000 0.455 273 F N -0.829 118.795 119.950 -0.544 0.000 2.664 273 F HA 0.798 5.297 4.527 -0.046 0.000 0.317 273 F C -0.168 175.493 175.800 -0.232 0.000 1.108 273 F CA -1.434 56.328 58.000 -0.397 0.000 0.957 273 F CB 1.133 39.860 39.000 -0.455 0.000 1.365 273 F HN 0.427 nan 8.300 nan 0.000 0.475 274 S N 0.851 116.593 115.700 0.071 0.000 2.499 274 S HA 0.356 4.799 4.470 -0.045 0.000 0.275 274 S C 0.643 175.304 174.600 0.102 0.000 1.257 274 S CA -0.510 57.696 58.200 0.009 0.000 1.050 274 S CB 0.934 64.150 63.200 0.025 0.000 0.937 274 S HN 0.618 nan 8.310 nan 0.000 0.490 275 V N 7.755 127.656 119.914 -0.022 0.000 2.307 275 V HA -0.033 4.060 4.120 -0.045 0.000 0.245 275 V C -0.829 175.299 176.094 0.056 0.000 1.045 275 V CA 1.483 63.804 62.300 0.035 0.000 1.024 275 V CB -1.475 30.325 31.823 -0.039 0.000 0.651 275 V HN 0.677 nan 8.190 nan 0.000 0.449 276 P HA -0.140 nan 4.420 nan 0.000 0.217 276 P C 1.913 179.240 177.300 0.044 0.000 1.150 276 P CA 1.124 64.242 63.100 0.030 0.000 0.832 276 P CB -0.040 31.668 31.700 0.014 0.000 0.787 277 L N -0.374 120.879 121.223 0.050 0.000 2.046 277 L HA -0.078 4.234 4.340 -0.045 0.000 0.208 277 L C 2.218 179.132 176.870 0.074 0.000 1.077 277 L CA 1.883 56.755 54.840 0.054 0.000 0.747 277 L CB -1.492 40.597 42.059 0.050 0.000 0.896 277 L HN -0.128 nan 8.230 nan 0.000 0.432 278 A N -0.356 122.510 122.820 0.076 0.000 1.908 278 A HA -0.246 4.047 4.320 -0.045 0.000 0.218 278 A C 2.406 180.103 177.584 0.188 0.000 1.181 278 A CA 1.915 53.995 52.037 0.071 0.000 0.627 278 A CB -0.564 18.371 19.000 -0.108 0.000 0.818 278 A HN 0.497 nan 8.150 nan 0.000 0.445 279 R N -0.368 120.201 120.500 0.117 0.000 2.105 279 R HA -0.138 4.174 4.340 -0.045 0.000 0.239 279 R C 2.036 178.376 176.300 0.067 0.000 1.135 279 R CA 1.535 57.692 56.100 0.096 0.000 0.967 279 R CB -0.338 30.002 30.300 0.066 0.000 0.861 279 R HN 0.675 nan 8.270 nan 0.000 0.442 280 E N -0.097 120.139 120.200 0.059 0.000 2.204 280 E HA -0.176 4.147 4.350 -0.045 0.000 0.195 280 E C 1.366 177.977 176.600 0.019 0.000 0.990 280 E CA 1.264 57.684 56.400 0.034 0.000 0.821 280 E CB 0.014 29.733 29.700 0.031 0.000 0.750 280 E HN 0.545 nan 8.360 nan 0.000 0.477 281 C N -2.070 117.254 119.300 0.040 0.000 2.760 281 C HA 0.705 5.138 4.460 -0.045 0.000 0.293 281 C C 1.421 176.309 174.990 -0.170 0.000 1.383 281 C CA -0.236 58.768 59.018 -0.024 0.000 1.771 281 C CB -0.277 27.482 27.740 0.032 0.000 2.353 281 C HN 0.428 nan 8.230 nan 0.000 0.578 282 G N 0.261 108.972 108.800 -0.147 0.000 2.201 282 G HA2 -0.160 3.773 3.960 -0.045 0.000 0.212 282 G HA3 -0.160 3.773 3.960 -0.045 0.000 0.212 282 G C -0.328 174.404 174.900 -0.280 0.000 0.994 282 G CA -0.336 44.613 45.100 -0.250 0.000 0.644 282 G HN 0.444 nan 8.290 nan 0.000 0.508 283 F N 2.094 122.028 119.950 -0.026 0.000 2.471 283 F HA 0.450 4.946 4.527 -0.051 0.000 0.365 283 F C 0.812 176.639 175.800 0.045 0.000 1.095 283 F CA -0.585 57.415 58.000 -0.000 0.000 1.174 283 F CB 1.080 39.978 39.000 -0.170 0.000 1.105 283 F HN -0.041 nan 8.300 nan 0.000 0.535 284 D N 4.080 124.631 120.400 0.252 0.000 2.801 284 D HA 0.084 4.697 4.640 -0.045 0.000 0.232 284 D C -0.256 176.187 176.300 0.238 0.000 1.128 284 D CA -0.085 54.030 54.000 0.191 0.000 1.003 284 D CB -0.245 40.645 40.800 0.150 0.000 1.110 284 D HN 0.224 nan 8.370 nan 0.000 0.477 285 V N -0.232 119.822 119.914 0.234 0.000 2.811 285 V HA 0.399 4.491 4.120 -0.045 0.000 0.302 285 V C 0.537 176.730 176.094 0.164 0.000 1.063 285 V CA -0.570 61.871 62.300 0.235 0.000 1.088 285 V CB 1.398 33.321 31.823 0.166 0.000 0.982 285 V HN 0.315 nan 8.190 nan 0.000 0.485 286 S N 4.661 120.460 115.700 0.164 0.000 2.078 286 S HA 0.639 5.082 4.470 -0.045 0.000 0.168 286 S C -0.647 174.007 174.600 0.090 0.000 1.542 286 S CA -0.590 57.672 58.200 0.104 0.000 1.223 286 S CB -0.555 62.698 63.200 0.088 0.000 1.152 286 S HN 0.678 nan 8.310 nan 0.000 0.452 287 L N 1.649 122.919 121.223 0.078 0.000 2.349 287 L HA 0.555 4.867 4.340 -0.045 0.000 0.278 287 L C -0.427 176.450 176.870 0.011 0.000 0.996 287 L CA -0.724 54.142 54.840 0.044 0.000 0.825 287 L CB 1.645 43.728 42.059 0.040 0.000 1.243 287 L HN 0.302 nan 8.230 nan 0.000 0.412 288 D N 1.963 122.362 120.400 -0.002 0.000 2.304 288 D HA 0.607 5.220 4.640 -0.045 0.000 0.247 288 D C 0.417 176.698 176.300 -0.031 0.000 1.089 288 D CA 1.165 55.158 54.000 -0.011 0.000 0.910 288 D CB 1.332 42.127 40.800 -0.010 0.000 1.199 288 D HN 0.777 nan 8.370 nan 0.000 0.426 289 G N 2.631 111.412 108.800 -0.032 0.000 2.655 289 G HA2 -0.162 3.771 3.960 -0.045 0.000 0.680 289 G HA3 -0.162 3.771 3.960 -0.045 0.000 0.680 289 G C 0.353 175.218 174.900 -0.058 0.000 1.302 289 G CA -0.298 44.774 45.100 -0.047 0.000 0.872 289 G HN 0.453 nan 8.290 nan 0.000 0.540 290 E N -0.547 119.611 120.200 -0.069 0.000 2.276 290 E HA 0.155 4.478 4.350 -0.045 0.000 0.193 290 E C 1.642 178.167 176.600 -0.124 0.000 0.983 290 E CA 1.638 57.993 56.400 -0.074 0.000 0.861 290 E CB 0.373 30.040 29.700 -0.056 0.000 0.817 290 E HN 1.084 nan 8.360 nan 0.000 0.485 291 T N -1.689 112.763 114.554 -0.171 0.000 2.906 291 T HA 0.830 5.153 4.350 -0.045 0.000 0.295 291 T C -0.471 174.000 174.700 -0.380 0.000 1.075 291 T CA -0.699 61.231 62.100 -0.283 0.000 1.005 291 T CB 2.592 71.324 68.868 -0.226 0.000 1.136 291 T HN 0.037 nan 8.240 nan 0.000 0.498 292 A N 1.291 123.703 122.820 -0.681 0.000 2.609 292 A HA 0.916 5.209 4.320 -0.045 0.000 0.291 292 A C 0.042 177.150 177.584 -0.794 0.000 1.096 292 A CA -0.644 50.991 52.037 -0.670 0.000 0.684 292 A CB 1.222 19.830 19.000 -0.653 0.000 1.282 292 A HN 1.488 nan 8.150 nan 0.000 0.412 293 T N -2.243 112.106 114.554 -0.343 0.000 2.948 293 T HA 0.521 4.844 4.350 -0.045 0.000 0.285 293 T C 0.807 175.663 174.700 0.260 0.000 1.019 293 T CA -0.068 61.984 62.100 -0.079 0.000 1.013 293 T CB 0.697 69.580 68.868 0.025 0.000 1.117 293 T HN 1.032 nan 8.240 nan 0.000 0.533 294 F N 0.845 120.985 119.950 0.317 0.000 2.126 294 F HA -0.097 4.404 4.527 -0.043 0.000 0.299 294 F C 2.746 178.710 175.800 0.273 0.000 1.096 294 F CA 2.122 60.405 58.000 0.471 0.000 1.255 294 F CB -0.380 38.905 39.000 0.475 0.000 0.997 294 F HN 0.822 nan 8.300 nan 0.000 0.479 295 Q N 0.053 119.941 119.800 0.147 0.000 2.096 295 Q HA -0.236 4.077 4.340 -0.045 0.000 0.204 295 Q C 1.826 177.790 176.000 -0.060 0.000 0.982 295 Q CA 2.067 57.842 55.803 -0.047 0.000 0.850 295 Q CB -0.298 28.453 28.738 0.021 0.000 0.901 295 Q HN 0.399 nan 8.270 nan 0.000 0.422 296 D N -0.502 119.912 120.400 0.023 0.000 2.117 296 D HA -0.170 4.442 4.640 -0.045 0.000 0.197 296 D C 1.317 177.673 176.300 0.093 0.000 0.987 296 D CA 1.001 55.017 54.000 0.027 0.000 0.829 296 D CB -0.389 40.414 40.800 0.005 0.000 0.961 296 D HN 0.445 nan 8.370 nan 0.000 0.460 297 W N 1.280 122.546 121.300 -0.056 0.000 2.413 297 W HA -0.042 4.603 4.660 -0.025 0.000 0.315 297 W C 1.848 178.269 176.519 -0.164 0.000 1.186 297 W CA 0.699 58.020 57.345 -0.040 0.000 1.326 297 W CB -0.324 29.185 29.460 0.081 0.000 1.153 297 W HN -0.189 nan 8.180 nan 0.000 0.489 298 I N 0.394 120.629 120.570 -0.559 0.000 2.852 298 I HA 0.226 4.369 4.170 -0.045 0.000 0.264 298 I C 1.486 177.316 176.117 -0.479 0.000 1.179 298 I CA 1.610 62.438 61.300 -0.787 0.000 1.480 298 I CB -1.622 35.721 38.000 -1.096 0.000 1.111 298 I HN 0.170 nan 8.210 nan 0.000 0.441 299 G N 0.303 108.892 108.800 -0.353 0.000 2.409 299 G HA2 -0.077 3.856 3.960 -0.045 0.000 0.421 299 G HA3 -0.077 3.856 3.960 -0.045 0.000 0.421 299 G C 0.547 175.315 174.900 -0.221 0.000 1.259 299 G CA -0.375 44.585 45.100 -0.233 0.000 1.011 299 G HN 0.273 nan 8.290 nan 0.000 0.497 300 G N -0.492 108.214 108.800 -0.156 0.000 2.985 300 G HA2 0.385 4.317 3.960 -0.045 0.000 0.209 300 G HA3 0.385 4.317 3.960 -0.045 0.000 0.209 300 G C 0.440 175.264 174.900 -0.128 0.000 1.165 300 G CA 1.060 46.084 45.100 -0.126 0.000 0.776 300 G HN 0.774 nan 8.290 nan 0.000 0.541 301 N N -1.181 117.427 118.700 -0.153 0.000 2.295 301 N HA 0.426 5.139 4.740 -0.045 0.000 0.293 301 N C -1.262 174.173 175.510 -0.125 0.000 1.040 301 N CA -0.737 52.253 53.050 -0.099 0.000 0.840 301 N CB 1.409 39.861 38.487 -0.059 0.000 1.468 301 N HN 0.002 nan 8.380 nan 0.000 0.478 302 Y N 1.143 121.441 120.300 -0.003 0.000 2.702 302 Y HA 0.153 4.673 4.550 -0.050 0.000 0.336 302 Y C 0.175 176.035 175.900 -0.067 0.000 1.235 302 Y CA 0.288 58.402 58.100 0.023 0.000 1.492 302 Y CB 0.551 39.031 38.460 0.035 0.000 1.308 302 Y HN 0.133 nan 8.280 nan 0.000 0.589 303 V N 4.834 124.786 119.914 0.063 0.000 2.444 303 V HA 0.205 4.297 4.120 -0.045 0.000 0.294 303 V C 0.131 176.176 176.094 -0.081 0.000 1.022 303 V CA -1.002 61.255 62.300 -0.072 0.000 0.850 303 V CB 1.614 33.331 31.823 -0.177 0.000 0.992 303 V HN 0.824 nan 8.190 nan 0.000 0.426 304 N N 3.603 122.185 118.700 -0.197 0.000 2.395 304 N HA 0.188 4.900 4.740 -0.045 0.000 0.175 304 N C 0.326 175.651 175.510 -0.308 0.000 1.029 304 N CA 0.812 53.618 53.050 -0.407 0.000 0.897 304 N CB 0.891 38.913 38.487 -0.775 0.000 0.991 304 N HN 0.797 nan 8.380 nan 0.000 0.441 305 I N -2.634 117.798 120.570 -0.230 0.000 3.074 305 I HA 0.608 4.750 4.170 -0.045 0.000 0.310 305 I C -0.836 175.121 176.117 -0.266 0.000 1.153 305 I CA -1.167 60.020 61.300 -0.187 0.000 0.993 305 I CB 2.666 40.526 38.000 -0.234 0.000 1.237 305 I HN -0.296 nan 8.210 nan 0.000 0.443 306 R N 2.253 122.524 120.500 -0.382 0.000 2.584 306 R HA 0.589 4.902 4.340 -0.045 0.000 0.276 306 R C -1.273 174.829 176.300 -0.329 0.000 1.046 306 R CA -0.605 55.233 56.100 -0.436 0.000 0.906 306 R CB 2.385 32.301 30.300 -0.639 0.000 1.215 306 R HN 0.835 nan 8.270 nan 0.000 0.449 307 R N 0.000 120.438 120.500 -0.104 0.000 2.786 307 R HA 0.000 4.313 4.340 -0.045 0.000 0.208 307 R CA 0.000 56.120 56.100 0.033 0.000 0.921 307 R CB 0.000 30.310 30.300 0.017 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535