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 1hjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDI DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL EXXXXXXXXX TGSYSDYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFXXXXXX XXXXXXXLRM APHYDLSMVT LIQQTXXXXX DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAXXX DATA SEQUENCE XXXXXXSQTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRTS 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 D N 2.443 122.855 120.400 0.021 0.000 2.425 2 D HA 0.185 4.790 4.640 -0.058 0.000 0.247 2 D C 0.870 177.188 176.300 0.030 0.000 1.147 2 D CA 0.646 54.659 54.000 0.021 0.000 0.879 2 D CB 1.371 42.181 40.800 0.018 0.000 1.179 2 D HN 0.648 nan 8.370 nan 0.000 0.456 3 T N -0.201 114.370 114.554 0.029 0.000 3.163 3 T HA 0.108 4.423 4.350 -0.058 0.000 0.252 3 T C 0.672 175.402 174.700 0.050 0.000 1.056 3 T CA -0.426 61.697 62.100 0.039 0.000 0.947 3 T CB -0.355 68.532 68.868 0.031 0.000 1.016 3 T HN 0.231 nan 8.240 nan 0.000 0.554 4 T N 2.652 117.232 114.554 0.043 0.000 2.907 4 T HA 0.365 4.680 4.350 -0.058 0.000 0.298 4 T C 0.202 174.946 174.700 0.074 0.000 1.017 4 T CA -0.444 61.684 62.100 0.047 0.000 1.118 4 T CB 1.256 70.137 68.868 0.020 0.000 0.948 4 T HN 0.118 nan 8.240 nan 0.000 0.531 5 V N 7.412 127.389 119.914 0.107 0.000 2.405 5 V HA 0.197 4.282 4.120 -0.058 0.000 0.264 5 V C -1.283 174.905 176.094 0.157 0.000 1.048 5 V CA -1.367 61.029 62.300 0.159 0.000 0.966 5 V CB 0.028 31.978 31.823 0.213 0.000 1.015 5 V HN 0.775 nan 8.190 nan 0.000 0.477 6 P HA 0.307 nan 4.420 nan 0.000 0.274 6 P C -0.398 176.898 177.300 -0.007 0.000 1.256 6 P CA -0.237 62.833 63.100 -0.049 0.000 0.795 6 P CB 0.906 32.493 31.700 -0.188 0.000 1.038 7 T N 0.665 115.052 114.554 -0.279 0.000 2.861 7 T HA 0.602 4.917 4.350 -0.058 0.000 0.287 7 T C -0.842 173.579 174.700 -0.465 0.000 1.003 7 T CA 0.016 62.034 62.100 -0.135 0.000 0.977 7 T CB 0.427 69.237 68.868 -0.097 0.000 0.996 7 T HN 0.158 nan 8.240 nan 0.000 0.448 8 F N 1.036 121.030 119.950 0.073 0.000 2.565 8 F HA 0.583 5.075 4.527 -0.059 0.000 0.313 8 F C 0.532 176.310 175.800 -0.036 0.000 1.091 8 F CA -0.943 57.018 58.000 -0.064 0.000 0.915 8 F CB 2.073 40.953 39.000 -0.200 0.000 1.208 8 F HN 0.440 nan 8.300 nan 0.000 0.453 9 S N 2.898 118.674 115.700 0.127 0.000 2.475 9 S HA 0.245 4.680 4.470 -0.058 0.000 0.281 9 S C 0.922 175.544 174.600 0.037 0.000 1.198 9 S CA -0.630 57.611 58.200 0.069 0.000 1.063 9 S CB 0.597 63.826 63.200 0.047 0.000 0.972 9 S HN 0.708 nan 8.310 nan 0.000 0.486 10 L N 6.680 127.915 121.223 0.019 0.000 2.042 10 L HA 0.044 4.349 4.340 -0.058 0.000 0.210 10 L C 2.480 179.324 176.870 -0.044 0.000 1.076 10 L CA 2.640 57.462 54.840 -0.029 0.000 0.749 10 L CB -1.322 40.731 42.059 -0.010 0.000 0.893 10 L HN 0.873 nan 8.230 nan 0.000 0.432 11 A N -0.681 122.128 122.820 -0.019 0.000 1.883 11 A HA -0.255 4.031 4.320 -0.058 0.000 0.217 11 A C 2.138 179.709 177.584 -0.022 0.000 1.186 11 A CA 2.011 54.035 52.037 -0.021 0.000 0.624 11 A CB -0.691 18.303 19.000 -0.010 0.000 0.822 11 A HN 0.649 nan 8.150 nan 0.000 0.444 12 E N -0.235 119.969 120.200 0.007 0.000 2.106 12 E HA -0.124 4.191 4.350 -0.058 0.000 0.192 12 E C 1.994 178.575 176.600 -0.032 0.000 0.984 12 E CA 0.993 57.408 56.400 0.025 0.000 0.806 12 E CB -0.308 29.491 29.700 0.166 0.000 0.750 12 E HN 0.639 nan 8.360 nan 0.000 0.458 13 L N 0.939 122.114 121.223 -0.081 0.000 2.017 13 L HA -0.224 4.081 4.340 -0.058 0.000 0.208 13 L C 2.465 179.240 176.870 -0.159 0.000 1.073 13 L CA 1.294 56.006 54.840 -0.213 0.000 0.745 13 L CB -0.408 41.387 42.059 -0.439 0.000 0.894 13 L HN 0.119 nan 8.230 nan 0.000 0.432 14 Q N -0.461 119.270 119.800 -0.115 0.000 2.443 14 Q HA -0.192 4.113 4.340 -0.058 0.000 0.213 14 Q C 1.456 177.416 176.000 -0.067 0.000 0.982 14 Q CA 0.780 56.535 55.803 -0.080 0.000 0.894 14 Q CB 0.026 28.728 28.738 -0.060 0.000 0.947 14 Q HN 0.475 nan 8.270 nan 0.000 0.480 15 Q N -1.071 118.685 119.800 -0.073 0.000 2.247 15 Q HA 0.139 4.444 4.340 -0.058 0.000 0.204 15 Q C 0.837 176.788 176.000 -0.081 0.000 0.872 15 Q CA 0.608 56.371 55.803 -0.067 0.000 0.951 15 Q CB 1.271 29.972 28.738 -0.061 0.000 1.099 15 Q HN 0.490 nan 8.270 nan 0.000 0.501 16 G N 0.941 109.685 108.800 -0.092 0.000 2.136 16 G HA2 -0.252 3.673 3.960 -0.058 0.000 0.242 16 G HA3 -0.252 3.673 3.960 -0.058 0.000 0.242 16 G C 0.009 174.830 174.900 -0.132 0.000 0.989 16 G CA 0.032 45.077 45.100 -0.092 0.000 0.682 16 G HN 0.280 nan 8.290 nan 0.000 0.522 17 L N -0.221 120.882 121.223 -0.200 0.000 2.379 17 L HA 0.527 4.832 4.340 -0.058 0.000 0.269 17 L C 1.372 178.025 176.870 -0.362 0.000 1.084 17 L CA -0.949 53.648 54.840 -0.405 0.000 0.802 17 L CB 0.676 42.351 42.059 -0.641 0.000 1.175 17 L HN 0.414 nan 8.230 nan 0.000 0.448 18 H N 0.890 119.973 119.070 0.021 0.000 2.776 18 H HA -0.175 4.346 4.556 -0.058 0.000 0.300 18 H C 1.031 176.393 175.328 0.057 0.000 1.161 18 H CA 0.371 56.464 56.048 0.075 0.000 1.147 18 H CB -1.084 28.779 29.762 0.167 0.000 1.366 18 H HN 0.666 nan 8.280 nan 0.000 0.397 19 Q N 0.592 120.433 119.800 0.068 0.000 2.124 19 Q HA -0.092 4.213 4.340 -0.058 0.000 0.202 19 Q C 1.668 177.729 176.000 0.102 0.000 0.977 19 Q CA 1.353 57.200 55.803 0.074 0.000 0.850 19 Q CB 0.093 28.847 28.738 0.027 0.000 0.901 19 Q HN 0.604 nan 8.270 nan 0.000 0.429 20 D N 0.626 121.081 120.400 0.091 0.000 2.117 20 D HA -0.127 4.478 4.640 -0.058 0.000 0.198 20 D C 1.785 178.153 176.300 0.112 0.000 0.982 20 D CA 0.891 54.939 54.000 0.080 0.000 0.828 20 D CB 0.116 40.955 40.800 0.065 0.000 0.967 20 D HN 0.273 nan 8.370 nan 0.000 0.464 21 E N 0.170 120.479 120.200 0.183 0.000 2.077 21 E HA -0.122 4.193 4.350 -0.058 0.000 0.193 21 E C 1.745 178.515 176.600 0.285 0.000 0.989 21 E CA 0.353 56.906 56.400 0.254 0.000 0.800 21 E CB -0.296 29.614 29.700 0.351 0.000 0.746 21 E HN 0.171 nan 8.360 nan 0.000 0.452 22 F N 1.489 121.400 119.950 -0.065 0.000 2.102 22 F HA -0.122 4.370 4.527 -0.058 0.000 0.298 22 F C 2.043 177.705 175.800 -0.229 0.000 1.105 22 F CA 1.490 59.209 58.000 -0.468 0.000 1.239 22 F CB -0.123 38.503 39.000 -0.623 0.000 0.991 22 F HN -0.146 nan 8.300 nan 0.000 0.474 23 R N -0.117 120.319 120.500 -0.106 0.000 2.091 23 R HA -0.161 4.144 4.340 -0.058 0.000 0.238 23 R C 2.367 178.600 176.300 -0.112 0.000 1.136 23 R CA 1.766 57.772 56.100 -0.158 0.000 0.959 23 R CB -0.311 29.957 30.300 -0.053 0.000 0.856 23 R HN 0.307 nan 8.270 nan 0.000 0.437 24 R N -0.238 120.248 120.500 -0.023 0.000 2.081 24 R HA -0.143 4.162 4.340 -0.058 0.000 0.235 24 R C 2.607 178.917 176.300 0.016 0.000 1.131 24 R CA 1.415 57.522 56.100 0.011 0.000 0.960 24 R CB -0.745 29.587 30.300 0.053 0.000 0.856 24 R HN 0.321 nan 8.270 nan 0.000 0.436 25 C N 1.191 120.515 119.300 0.041 0.000 2.436 25 C HA -0.063 4.362 4.460 -0.058 0.000 0.277 25 C C 2.539 177.537 174.990 0.013 0.000 1.241 25 C CA 0.751 59.827 59.018 0.097 0.000 1.721 25 C CB -1.005 26.892 27.740 0.261 0.000 2.043 25 C HN 0.446 nan 8.230 nan 0.000 0.472 26 L N 0.529 121.648 121.223 -0.173 0.000 2.042 26 L HA -0.165 4.140 4.340 -0.058 0.000 0.210 26 L C 3.044 179.880 176.870 -0.057 0.000 1.076 26 L CA 2.169 56.912 54.840 -0.160 0.000 0.749 26 L CB -0.838 40.999 42.059 -0.369 0.000 0.893 26 L HN 0.440 nan 8.230 nan 0.000 0.432 27 R N -0.006 120.457 120.500 -0.060 0.000 2.062 27 R HA -0.130 4.175 4.340 -0.058 0.000 0.229 27 R C 1.641 177.939 176.300 -0.002 0.000 1.128 27 R CA 1.727 57.810 56.100 -0.028 0.000 0.960 27 R CB 0.003 30.284 30.300 -0.031 0.000 0.855 27 R HN 0.317 nan 8.270 nan 0.000 0.432 28 D N -0.347 120.061 120.400 0.013 0.000 2.305 28 D HA -0.013 4.592 4.640 -0.058 0.000 0.206 28 D C 1.184 177.511 176.300 0.045 0.000 0.974 28 D CA 1.015 55.031 54.000 0.026 0.000 0.871 28 D CB 0.395 41.214 40.800 0.032 0.000 0.947 28 D HN 0.286 nan 8.370 nan 0.000 0.516 29 K N -1.230 119.213 120.400 0.071 0.000 2.424 29 K HA 0.256 4.541 4.320 -0.058 0.000 0.200 29 K C 1.145 177.819 176.600 0.123 0.000 1.279 29 K CA 0.588 56.936 56.287 0.102 0.000 0.918 29 K CB 1.382 33.966 32.500 0.139 0.000 1.287 29 K HN -0.004 nan 8.250 nan 0.000 0.502 30 G N 2.701 111.587 108.800 0.144 0.000 2.160 30 G HA2 -0.241 3.684 3.960 -0.058 0.000 0.251 30 G HA3 -0.241 3.684 3.960 -0.058 0.000 0.251 30 G C -0.102 174.933 174.900 0.224 0.000 1.008 30 G CA 0.906 46.105 45.100 0.167 0.000 0.724 30 G HN 0.318 nan 8.290 nan 0.000 0.514 31 L N -3.033 118.357 121.223 0.278 0.000 2.582 31 L HA 0.970 5.275 4.340 -0.058 0.000 0.257 31 L C -0.591 176.431 176.870 0.253 0.000 0.974 31 L CA -1.603 53.323 54.840 0.143 0.000 0.851 31 L CB 1.869 44.045 42.059 0.195 0.000 1.424 31 L HN 0.770 nan 8.230 nan 0.000 0.412 32 F N -1.006 118.955 119.950 0.019 0.000 2.799 32 F HA 0.610 5.103 4.527 -0.057 0.000 0.316 32 F C -1.892 173.869 175.800 -0.064 0.000 1.155 32 F CA -1.194 56.855 58.000 0.081 0.000 0.916 32 F CB 0.573 39.807 39.000 0.391 0.000 1.294 32 F HN 0.466 nan 8.300 nan 0.000 0.447 33 Y N 1.563 121.989 120.300 0.210 0.000 2.301 33 Y HA 0.661 5.178 4.550 -0.056 0.000 0.325 33 Y C -0.388 175.673 175.900 0.269 0.000 1.203 33 Y CA -0.621 57.526 58.100 0.079 0.000 1.255 33 Y CB 1.589 40.047 38.460 -0.002 0.000 1.232 33 Y HN 0.674 nan 8.280 nan 0.000 0.501 34 L N 3.174 124.581 121.223 0.306 0.000 2.356 34 L HA 0.588 4.894 4.340 -0.058 0.000 0.277 34 L C -0.149 176.812 176.870 0.153 0.000 0.996 34 L CA -0.240 54.773 54.840 0.288 0.000 0.822 34 L CB 1.495 43.711 42.059 0.263 0.000 1.256 34 L HN 0.795 nan 8.230 nan 0.000 0.413 35 T N -0.754 113.869 114.554 0.116 0.000 2.919 35 T HA 0.472 4.787 4.350 -0.058 0.000 0.282 35 T C -0.382 174.339 174.700 0.034 0.000 1.020 35 T CA -0.482 61.649 62.100 0.051 0.000 0.994 35 T CB 1.106 69.986 68.868 0.021 0.000 1.180 35 T HN 0.603 nan 8.240 nan 0.000 0.566 36 D N -0.470 119.937 120.400 0.011 0.000 2.701 36 D HA -0.160 4.445 4.640 -0.058 0.000 0.235 36 D C 0.998 177.296 176.300 -0.003 0.000 1.155 36 D CA 0.998 54.999 54.000 0.001 0.000 0.649 36 D CB -1.774 39.027 40.800 0.001 0.000 1.050 36 D HN 0.897 nan 8.370 nan 0.000 0.425 37 C N -2.948 116.348 119.300 -0.006 0.000 3.243 37 C HA 0.670 5.095 4.460 -0.058 0.000 0.286 37 C C 1.763 176.730 174.990 -0.039 0.000 1.373 37 C CA 0.507 59.513 59.018 -0.020 0.000 1.749 37 C CB -0.015 27.717 27.740 -0.013 0.000 2.313 37 C HN 0.775 nan 8.230 nan 0.000 0.644 38 G N 1.191 109.973 108.800 -0.031 0.000 2.143 38 G HA2 -0.185 3.740 3.960 -0.058 0.000 0.249 38 G HA3 -0.185 3.740 3.960 -0.058 0.000 0.249 38 G C -0.390 174.490 174.900 -0.033 0.000 0.981 38 G CA 0.466 45.545 45.100 -0.035 0.000 0.665 38 G HN 0.667 nan 8.290 nan 0.000 0.528 39 L N 1.182 122.390 121.223 -0.025 0.000 2.404 39 L HA 0.727 5.032 4.340 -0.058 0.000 0.272 39 L C 0.419 177.296 176.870 0.011 0.000 0.980 39 L CA -0.096 54.739 54.840 -0.008 0.000 0.836 39 L CB 2.263 44.302 42.059 -0.035 0.000 1.238 39 L HN 0.436 nan 8.230 nan 0.000 0.408 40 T N -2.973 111.595 114.554 0.023 0.000 2.696 40 T HA 0.222 4.537 4.350 -0.058 0.000 0.291 40 T C 0.343 175.063 174.700 0.034 0.000 1.095 40 T CA -0.570 61.544 62.100 0.022 0.000 1.026 40 T CB 1.650 70.521 68.868 0.004 0.000 1.390 40 T HN 0.406 nan 8.240 nan 0.000 0.513 41 D N 0.198 120.618 120.400 0.034 0.000 2.221 41 D HA -0.054 4.551 4.640 -0.058 0.000 0.204 41 D C 1.820 178.124 176.300 0.007 0.000 0.982 41 D CA 1.905 55.930 54.000 0.041 0.000 0.857 41 D CB -0.350 40.486 40.800 0.060 0.000 0.934 41 D HN 0.600 nan 8.370 nan 0.000 0.475 42 T N 0.004 114.556 114.554 -0.003 0.000 2.614 42 T HA -0.156 4.159 4.350 -0.058 0.000 0.263 42 T C 1.634 176.305 174.700 -0.049 0.000 1.055 42 T CA 1.555 63.641 62.100 -0.024 0.000 1.162 42 T CB -0.406 68.450 68.868 -0.020 0.000 0.863 42 T HN 0.161 nan 8.240 nan 0.000 0.414 43 E N 0.943 121.124 120.200 -0.031 0.000 2.209 43 E HA -0.056 4.259 4.350 -0.058 0.000 0.196 43 E C 1.919 178.434 176.600 -0.141 0.000 0.993 43 E CA 0.379 56.755 56.400 -0.040 0.000 0.819 43 E CB -0.429 29.296 29.700 0.042 0.000 0.745 43 E HN 0.251 nan 8.360 nan 0.000 0.477 44 L N 0.994 122.146 121.223 -0.118 0.000 2.095 44 L HA -0.054 4.251 4.340 -0.058 0.000 0.204 44 L C 2.021 178.717 176.870 -0.290 0.000 1.080 44 L CA 1.775 56.459 54.840 -0.259 0.000 0.759 44 L CB -0.459 41.579 42.059 -0.034 0.000 0.914 44 L HN -0.033 nan 8.230 nan 0.000 0.439 45 K N -0.311 119.996 120.400 -0.154 0.000 2.052 45 K HA -0.285 4.000 4.320 -0.058 0.000 0.215 45 K C 2.129 178.612 176.600 -0.196 0.000 1.053 45 K CA 2.485 58.697 56.287 -0.125 0.000 0.934 45 K CB -0.396 32.059 32.500 -0.075 0.000 0.717 45 K HN 0.635 nan 8.250 nan 0.000 0.450 46 S N 0.483 116.040 115.700 -0.237 0.000 2.359 46 S HA -0.216 4.219 4.470 -0.058 0.000 0.223 46 S C 2.243 176.602 174.600 -0.402 0.000 1.039 46 S CA 1.435 59.473 58.200 -0.269 0.000 1.042 46 S CB -0.756 62.290 63.200 -0.256 0.000 0.915 46 S HN 0.491 nan 8.310 nan 0.000 0.439 47 A N 2.309 124.723 122.820 -0.677 0.000 1.873 47 A HA -0.026 4.259 4.320 -0.058 0.000 0.215 47 A C 2.251 179.467 177.584 -0.614 0.000 1.186 47 A CA 1.717 53.119 52.037 -1.059 0.000 0.616 47 A CB -0.770 17.006 19.000 -2.040 0.000 0.823 47 A HN 0.629 nan 8.150 nan 0.000 0.442 48 K N -0.373 119.747 120.400 -0.467 0.000 2.009 48 K HA -0.229 4.057 4.320 -0.058 0.000 0.210 48 K C 1.484 178.014 176.600 -0.117 0.000 1.049 48 K CA 1.872 58.042 56.287 -0.195 0.000 0.929 48 K CB -0.304 32.227 32.500 0.052 0.000 0.714 48 K HN 0.394 nan 8.250 nan 0.000 0.440 49 D N 0.792 121.124 120.400 -0.114 0.000 2.092 49 D HA -0.194 4.412 4.640 -0.058 0.000 0.193 49 D C 1.962 178.223 176.300 -0.066 0.000 0.994 49 D CA 1.204 55.163 54.000 -0.067 0.000 0.828 49 D CB -0.252 40.510 40.800 -0.065 0.000 0.963 49 D HN 0.248 nan 8.370 nan 0.000 0.450 50 I N 0.498 121.002 120.570 -0.110 0.000 2.226 50 I HA -0.200 3.935 4.170 -0.058 0.000 0.245 50 I C 2.289 178.367 176.117 -0.065 0.000 1.100 50 I CA 0.944 62.193 61.300 -0.086 0.000 1.374 50 I CB -0.201 37.695 38.000 -0.173 0.000 1.057 50 I HN -0.143 nan 8.210 nan 0.000 0.413 51 V N 0.479 120.305 119.914 -0.147 0.000 2.379 51 V HA -0.182 3.903 4.120 -0.058 0.000 0.245 51 V C 2.395 178.304 176.094 -0.309 0.000 1.044 51 V CA 1.546 63.681 62.300 -0.276 0.000 1.036 51 V CB -0.335 31.220 31.823 -0.447 0.000 0.664 51 V HN 0.367 nan 8.190 nan 0.000 0.453 52 I N 0.770 121.276 120.570 -0.107 0.000 2.286 52 I HA -0.207 3.929 4.170 -0.058 0.000 0.248 52 I C 2.328 178.427 176.117 -0.029 0.000 1.115 52 I CA 2.325 63.607 61.300 -0.031 0.000 1.392 52 I CB -1.399 36.551 38.000 -0.083 0.000 1.065 52 I HN 0.516 nan 8.210 nan 0.000 0.418 53 D N 0.506 120.915 120.400 0.015 0.000 2.117 53 D HA -0.279 4.326 4.640 -0.058 0.000 0.197 53 D C 2.204 178.563 176.300 0.099 0.000 0.987 53 D CA 1.116 55.185 54.000 0.114 0.000 0.829 53 D CB -0.131 40.760 40.800 0.152 0.000 0.961 53 D HN 0.195 nan 8.370 nan 0.000 0.460 54 F N -0.005 119.870 119.950 -0.125 0.000 2.113 54 F HA -0.077 4.414 4.527 -0.060 0.000 0.297 54 F C 1.656 177.365 175.800 -0.151 0.000 1.103 54 F CA 1.103 58.985 58.000 -0.197 0.000 1.248 54 F CB -0.557 38.229 39.000 -0.357 0.000 0.999 54 F HN -0.062 nan 8.300 nan 0.000 0.475 55 F N 0.682 120.602 119.950 -0.050 0.000 2.373 55 F HA -0.135 4.358 4.527 -0.057 0.000 0.300 55 F C 2.298 178.016 175.800 -0.136 0.000 1.080 55 F CA 1.099 59.063 58.000 -0.061 0.000 1.417 55 F CB -0.691 38.419 39.000 0.183 0.000 1.070 55 F HN 0.095 nan 8.300 nan 0.000 0.546 56 E N -1.682 118.475 120.200 -0.072 0.000 2.256 56 E HA 0.033 4.348 4.350 -0.058 0.000 0.198 56 E C 1.768 178.113 176.600 -0.425 0.000 0.908 56 E CA 0.654 56.887 56.400 -0.277 0.000 0.915 56 E CB -0.160 29.253 29.700 -0.477 0.000 0.890 56 E HN 0.429 nan 8.360 nan 0.000 0.484 57 H N -0.325 118.713 119.070 -0.054 0.000 2.740 57 H HA 0.261 4.783 4.556 -0.057 0.000 0.265 57 H C 0.847 176.098 175.328 -0.128 0.000 0.978 57 H CA 0.388 56.398 56.048 -0.063 0.000 1.198 57 H CB 0.352 30.102 29.762 -0.020 0.000 1.467 57 H HN -0.042 nan 8.280 nan 0.000 0.511 58 G N 1.923 110.595 108.800 -0.213 0.000 2.398 58 G HA2 0.209 4.134 3.960 -0.058 0.000 0.246 58 G HA3 0.209 4.134 3.960 -0.058 0.000 0.246 58 G C 0.599 175.308 174.900 -0.318 0.000 1.289 58 G CA -0.020 44.856 45.100 -0.375 0.000 0.869 58 G HN 0.316 nan 8.290 nan 0.000 0.543 59 S N 1.604 117.199 115.700 -0.175 0.000 2.641 59 S HA 0.227 4.662 4.470 -0.058 0.000 0.261 59 S C 1.070 175.573 174.600 -0.162 0.000 1.257 59 S CA -0.414 57.711 58.200 -0.126 0.000 0.983 59 S CB 1.377 64.543 63.200 -0.057 0.000 0.990 59 S HN 0.561 nan 8.310 nan 0.000 0.572 60 E N 0.641 120.780 120.200 -0.101 0.000 2.106 60 E HA -0.056 4.259 4.350 -0.058 0.000 0.192 60 E C 2.322 178.891 176.600 -0.051 0.000 0.984 60 E CA 1.362 57.714 56.400 -0.080 0.000 0.806 60 E CB -0.916 28.762 29.700 -0.035 0.000 0.750 60 E HN 0.764 nan 8.360 nan 0.000 0.458 61 A N 1.436 124.236 122.820 -0.034 0.000 1.902 61 A HA -0.201 4.084 4.320 -0.058 0.000 0.217 61 A C 2.016 179.598 177.584 -0.002 0.000 1.181 61 A CA 1.482 53.513 52.037 -0.011 0.000 0.623 61 A CB -0.397 18.599 19.000 -0.007 0.000 0.818 61 A HN 0.210 nan 8.150 nan 0.000 0.443 62 E N -0.103 120.093 120.200 -0.005 0.000 2.106 62 E HA -0.163 4.152 4.350 -0.058 0.000 0.192 62 E C 1.998 178.666 176.600 0.113 0.000 0.984 62 E CA 1.252 57.686 56.400 0.058 0.000 0.806 62 E CB -0.142 29.625 29.700 0.110 0.000 0.750 62 E HN 0.594 nan 8.360 nan 0.000 0.458 63 K N 0.658 121.040 120.400 -0.029 0.000 2.103 63 K HA -0.068 4.218 4.320 -0.058 0.000 0.204 63 K C 2.262 178.901 176.600 0.065 0.000 1.052 63 K CA 0.522 56.758 56.287 -0.084 0.000 0.945 63 K CB -0.067 32.118 32.500 -0.525 0.000 0.722 63 K HN -0.029 nan 8.250 nan 0.000 0.443 64 R N 1.159 121.685 120.500 0.043 0.000 2.081 64 R HA -0.103 4.202 4.340 -0.058 0.000 0.235 64 R C 2.058 178.394 176.300 0.061 0.000 1.131 64 R CA 1.457 57.598 56.100 0.069 0.000 0.960 64 R CB -0.209 30.115 30.300 0.041 0.000 0.856 64 R HN 0.171 nan 8.270 nan 0.000 0.436 65 A N 0.401 123.246 122.820 0.040 0.000 2.172 65 A HA -0.048 4.237 4.320 -0.058 0.000 0.216 65 A C 1.592 179.180 177.584 0.006 0.000 1.154 65 A CA 1.304 53.351 52.037 0.017 0.000 0.701 65 A CB 0.022 19.024 19.000 0.004 0.000 0.789 65 A HN 0.312 nan 8.150 nan 0.000 0.465 66 V N -3.881 116.055 119.914 0.037 0.000 3.070 66 V HA 0.314 4.399 4.120 -0.058 0.000 0.345 66 V C 0.043 176.195 176.094 0.098 0.000 1.403 66 V CA -0.103 62.205 62.300 0.013 0.000 1.155 66 V CB -0.422 31.363 31.823 -0.063 0.000 1.140 66 V HN 0.111 nan 8.190 nan 0.000 0.505 67 T N 1.547 116.169 114.554 0.114 0.000 2.779 67 T HA 0.486 4.801 4.350 -0.058 0.000 0.280 67 T C 0.363 175.094 174.700 0.052 0.000 0.987 67 T CA 0.001 62.185 62.100 0.139 0.000 0.966 67 T CB 1.572 70.566 68.868 0.211 0.000 0.933 67 T HN 0.416 nan 8.240 nan 0.000 0.442 68 S N 4.574 120.284 115.700 0.017 0.000 2.572 68 S HA 0.142 4.577 4.470 -0.058 0.000 0.279 68 S C -0.778 173.821 174.600 -0.001 0.000 1.341 68 S CA -1.033 57.160 58.200 -0.013 0.000 1.043 68 S CB 0.644 63.821 63.200 -0.038 0.000 0.887 68 S HN 0.609 nan 8.310 nan 0.000 0.516 69 P HA -0.028 nan 4.420 nan 0.000 0.222 69 P C 0.072 177.367 177.300 -0.009 0.000 1.147 69 P CA 0.820 63.919 63.100 -0.002 0.000 0.790 69 P CB -0.233 31.464 31.700 -0.005 0.000 0.780 70 V N -2.209 117.693 119.914 -0.020 0.000 2.448 70 V HA 0.449 4.534 4.120 -0.058 0.000 0.295 70 V C -2.428 173.641 176.094 -0.042 0.000 1.025 70 V CA -2.717 59.565 62.300 -0.030 0.000 0.859 70 V CB 1.371 33.174 31.823 -0.033 0.000 0.988 70 V HN -0.161 nan 8.190 nan 0.000 0.431 71 P HA 0.114 nan 4.420 nan 0.000 0.231 71 P C 0.819 178.065 177.300 -0.089 0.000 1.756 71 P CA 0.180 63.232 63.100 -0.080 0.000 0.990 71 P CB -0.153 31.480 31.700 -0.111 0.000 1.973 72 T N -4.062 110.449 114.554 -0.073 0.000 3.065 72 T HA 0.107 4.423 4.350 -0.058 0.000 0.252 72 T C 1.185 175.844 174.700 -0.067 0.000 1.099 72 T CA -0.152 61.907 62.100 -0.067 0.000 1.063 72 T CB -0.566 68.271 68.868 -0.052 0.000 0.948 72 T HN 0.130 nan 8.240 nan 0.000 0.506 73 M N 0.343 119.897 119.600 -0.077 0.000 2.653 73 M HA -0.224 4.221 4.480 -0.058 0.000 0.203 73 M C 1.243 177.503 176.300 -0.067 0.000 0.502 73 M CA 0.586 55.842 55.300 -0.073 0.000 0.601 73 M CB -0.966 31.602 32.600 -0.053 0.000 2.228 73 M HN 0.443 nan 8.290 nan 0.000 0.711 74 R N 0.409 120.859 120.500 -0.084 0.000 2.123 74 R HA 0.151 4.456 4.340 -0.058 0.000 0.209 74 R C 0.332 176.543 176.300 -0.148 0.000 1.078 74 R CA 0.646 56.689 56.100 -0.094 0.000 1.028 74 R CB 0.674 30.928 30.300 -0.078 0.000 0.939 74 R HN 0.232 nan 8.270 nan 0.000 0.463 75 R N -0.455 119.941 120.500 -0.172 0.000 2.651 75 R HA 0.381 4.686 4.340 -0.058 0.000 0.278 75 R C -0.396 175.751 176.300 -0.255 0.000 1.010 75 R CA 0.084 56.031 56.100 -0.256 0.000 0.896 75 R CB 1.751 31.914 30.300 -0.228 0.000 1.211 75 R HN 0.421 nan 8.270 nan 0.000 0.456 76 G N 1.693 110.253 108.800 -0.399 0.000 2.632 76 G HA2 -0.285 3.641 3.960 -0.058 0.000 0.224 76 G HA3 -0.285 3.641 3.960 -0.058 0.000 0.224 76 G C -0.956 173.947 174.900 0.006 0.000 1.341 76 G CA -0.184 44.797 45.100 -0.198 0.000 0.880 76 G HN 0.465 nan 8.290 nan 0.000 0.566 77 F N 1.520 121.543 119.950 0.122 0.000 2.375 77 F HA 0.695 5.190 4.527 -0.053 0.000 0.333 77 F C 0.542 176.448 175.800 0.177 0.000 1.104 77 F CA 0.593 58.768 58.000 0.291 0.000 1.149 77 F CB 1.785 41.024 39.000 0.399 0.000 1.190 77 F HN 0.662 nan 8.300 nan 0.000 0.533 78 T N 3.686 117.759 114.554 -0.802 0.000 3.032 78 T HA 0.471 4.786 4.350 -0.058 0.000 0.312 78 T C -0.454 173.747 174.700 -0.832 0.000 1.078 78 T CA -0.593 61.123 62.100 -0.639 0.000 1.028 78 T CB 1.457 70.160 68.868 -0.275 0.000 1.091 78 T HN 0.899 nan 8.240 nan 0.000 0.457 79 G N 2.245 110.738 108.800 -0.510 0.000 2.475 79 G HA2 0.542 4.467 3.960 -0.058 0.000 0.322 79 G HA3 0.542 4.467 3.960 -0.058 0.000 0.322 79 G C -0.580 174.258 174.900 -0.104 0.000 1.044 79 G CA -0.322 44.629 45.100 -0.248 0.000 1.047 79 G HN 0.571 nan 8.290 nan 0.000 0.436 80 L N 2.581 123.725 121.223 -0.130 0.000 2.312 80 L HA 0.509 4.815 4.340 -0.058 0.000 0.281 80 L C 0.544 177.461 176.870 0.078 0.000 1.070 80 L CA -0.784 54.017 54.840 -0.065 0.000 0.805 80 L CB 1.123 43.127 42.059 -0.092 0.000 1.174 80 L HN 0.624 nan 8.230 nan 0.000 0.434 92 G N 0.808 109.560 108.800 -0.080 0.000 2.298 92 G HA2 0.462 4.387 3.960 -0.058 0.000 0.309 92 G HA3 0.462 4.387 3.960 -0.058 0.000 0.309 92 G C -0.830 173.991 174.900 -0.131 0.000 1.279 92 G CA 0.060 45.110 45.100 -0.084 0.000 1.042 92 G HN 1.948 nan 8.290 nan 0.000 0.480 93 S N -2.060 113.563 115.700 -0.128 0.000 2.564 93 S HA 0.623 5.058 4.470 -0.058 0.000 0.274 93 S C 0.389 174.910 174.600 -0.131 0.000 1.124 93 S CA -0.194 57.912 58.200 -0.157 0.000 0.869 93 S CB 1.161 64.341 63.200 -0.033 0.000 1.105 93 S HN 0.932 nan 8.310 nan 0.000 0.472 94 Y N 2.047 122.350 120.300 0.006 0.000 2.651 94 Y HA -0.023 4.496 4.550 -0.052 0.000 0.296 94 Y C 2.518 178.412 175.900 -0.010 0.000 1.150 94 Y CA 1.056 59.149 58.100 -0.010 0.000 1.348 94 Y CB -0.427 38.014 38.460 -0.031 0.000 0.983 94 Y HN 0.557 nan 8.280 nan 0.000 0.555 95 S N -0.661 115.107 115.700 0.114 0.000 2.436 95 S HA -0.139 4.296 4.470 -0.058 0.000 0.228 95 S C 1.536 176.150 174.600 0.024 0.000 1.014 95 S CA 0.756 58.994 58.200 0.063 0.000 0.950 95 S CB -0.160 63.113 63.200 0.121 0.000 0.784 95 S HN 0.492 nan 8.310 nan 0.000 0.504 96 D N 0.782 121.204 120.400 0.037 0.000 2.157 96 D HA -0.196 4.409 4.640 -0.058 0.000 0.191 96 D C 1.548 177.876 176.300 0.046 0.000 1.004 96 D CA 1.521 55.539 54.000 0.031 0.000 0.854 96 D CB -0.304 40.516 40.800 0.033 0.000 0.936 96 D HN 0.444 nan 8.370 nan 0.000 0.446 97 Y N 1.269 121.530 120.300 -0.066 0.000 2.130 97 Y HA -0.113 4.404 4.550 -0.054 0.000 0.287 97 Y C 1.019 176.794 175.900 -0.209 0.000 1.124 97 Y CA 1.437 59.483 58.100 -0.090 0.000 1.118 97 Y CB 0.166 38.587 38.460 -0.065 0.000 0.994 97 Y HN 0.033 nan 8.280 nan 0.000 0.497 98 S N -1.252 114.288 115.700 -0.266 0.000 2.578 98 S HA 0.526 4.961 4.470 -0.058 0.000 0.272 98 S C -1.130 173.242 174.600 -0.381 0.000 1.145 98 S CA -1.102 56.769 58.200 -0.549 0.000 0.835 98 S CB 1.316 63.845 63.200 -1.118 0.000 1.104 98 S HN 0.124 nan 8.310 nan 0.000 0.458 99 M N 1.179 120.503 119.600 -0.460 0.000 2.664 99 M HA 0.741 5.186 4.480 -0.058 0.000 0.314 99 M C -0.779 175.249 176.300 -0.454 0.000 1.200 99 M CA -0.618 54.393 55.300 -0.481 0.000 0.916 99 M CB 2.048 34.306 32.600 -0.569 0.000 1.717 99 M HN 0.905 nan 8.290 nan 0.000 0.470 100 C N 1.549 120.703 119.300 -0.243 0.000 2.994 100 C HA 0.756 5.181 4.460 -0.058 0.000 0.305 100 C C -1.888 173.382 174.990 0.466 0.000 1.251 100 C CA -0.436 58.658 59.018 0.126 0.000 1.478 100 C CB 1.980 29.725 27.740 0.008 0.000 1.922 100 C HN 0.864 nan 8.230 nan 0.000 0.472 101 Y N 2.629 123.219 120.300 0.482 0.000 2.386 101 Y HA 0.690 5.206 4.550 -0.056 0.000 0.334 101 Y C -0.344 175.690 175.900 0.224 0.000 1.002 101 Y CA -0.089 58.209 58.100 0.330 0.000 1.068 101 Y CB 1.951 40.543 38.460 0.220 0.000 1.203 101 Y HN 0.786 nan 8.280 nan 0.000 0.443 102 S N 6.753 122.097 115.700 -0.594 0.000 2.599 102 S HA 0.877 5.312 4.470 -0.058 0.000 0.294 102 S C -0.867 173.409 174.600 -0.540 0.000 1.094 102 S CA -0.866 57.122 58.200 -0.353 0.000 0.931 102 S CB 1.780 64.875 63.200 -0.174 0.000 1.093 102 S HN 0.774 nan 8.310 nan 0.000 0.488 103 M N -0.042 119.433 119.600 -0.208 0.000 2.773 103 M HA 0.883 5.328 4.480 -0.058 0.000 0.270 103 M C -0.646 175.521 176.300 -0.222 0.000 1.238 103 M CA -0.788 54.370 55.300 -0.237 0.000 0.832 103 M CB 1.360 33.903 32.600 -0.096 0.000 1.672 103 M HN 0.757 nan 8.290 nan 0.000 0.480 104 G N -0.145 108.386 108.800 -0.448 0.000 2.911 104 G HA2 0.497 4.423 3.960 -0.058 0.000 0.299 104 G HA3 0.497 4.423 3.960 -0.058 0.000 0.299 104 G C 0.219 174.682 174.900 -0.728 0.000 1.283 104 G CA 0.119 44.944 45.100 -0.458 0.000 0.805 104 G HN 0.963 nan 8.290 nan 0.000 0.548 105 T N -2.353 112.032 114.554 -0.282 0.000 2.951 105 T HA 0.460 4.775 4.350 -0.058 0.000 0.268 105 T C 0.915 175.563 174.700 -0.086 0.000 1.073 105 T CA 1.734 63.770 62.100 -0.107 0.000 1.134 105 T CB -0.110 68.812 68.868 0.089 0.000 0.884 105 T HN 1.648 nan 8.240 nan 0.000 0.479 106 A N 0.154 122.907 122.820 -0.111 0.000 2.588 106 A HA 0.564 4.849 4.320 -0.058 0.000 0.290 106 A C -0.919 176.600 177.584 -0.109 0.000 1.136 106 A CA -0.250 51.746 52.037 -0.068 0.000 0.681 106 A CB 0.508 19.497 19.000 -0.018 0.000 1.282 106 A HN 0.149 nan 8.150 nan 0.000 0.421 107 D N 0.322 120.669 120.400 -0.088 0.000 2.723 107 D HA -0.122 4.483 4.640 -0.058 0.000 0.236 107 D C -0.321 175.858 176.300 -0.201 0.000 1.138 107 D CA 1.030 54.962 54.000 -0.114 0.000 0.676 107 D CB -1.098 39.648 40.800 -0.091 0.000 1.069 107 D HN 0.536 nan 8.370 nan 0.000 0.430 108 N N 0.150 118.680 118.700 -0.283 0.000 2.476 108 N HA 0.537 5.242 4.740 -0.058 0.000 0.275 108 N C 0.400 175.539 175.510 -0.620 0.000 1.190 108 N CA -0.244 52.484 53.050 -0.536 0.000 0.977 108 N CB 1.123 39.132 38.487 -0.797 0.000 1.200 108 N HN 0.138 nan 8.380 nan 0.000 0.515 109 L N 1.951 122.755 121.223 -0.699 0.000 2.342 109 L HA 0.453 4.758 4.340 -0.058 0.000 0.276 109 L C -1.146 175.404 176.870 -0.533 0.000 0.997 109 L CA -0.549 54.008 54.840 -0.472 0.000 0.838 109 L CB 0.493 42.401 42.059 -0.252 0.000 1.224 109 L HN 0.284 nan 8.230 nan 0.000 0.416 110 F N 3.668 123.531 119.950 -0.145 0.000 2.458 110 F HA 0.463 4.956 4.527 -0.057 0.000 0.336 110 F C -1.187 174.344 175.800 -0.449 0.000 1.114 110 F CA -1.980 55.826 58.000 -0.323 0.000 0.987 110 F CB 0.984 39.920 39.000 -0.107 0.000 1.130 110 F HN 0.317 nan 8.300 nan 0.000 0.458 111 P HA 0.002 nan 4.420 nan 0.000 0.225 111 P C -0.133 177.000 177.300 -0.277 0.000 1.156 111 P CA 0.761 63.521 63.100 -0.566 0.000 0.787 111 P CB 0.608 31.603 31.700 -1.175 0.000 0.802 112 S N -2.946 112.638 115.700 -0.192 0.000 2.656 112 S HA 0.565 5.000 4.470 -0.058 0.000 0.273 112 S C 1.158 175.760 174.600 0.004 0.000 1.168 112 S CA -0.165 58.004 58.200 -0.051 0.000 0.817 112 S CB 0.925 64.113 63.200 -0.021 0.000 1.146 112 S HN -0.006 nan 8.310 nan 0.000 0.475 113 G N 0.459 109.260 108.800 0.000 0.000 2.404 113 G HA2 -0.122 3.803 3.960 -0.058 0.000 0.215 113 G HA3 -0.122 3.803 3.960 -0.058 0.000 0.215 113 G C 0.865 175.756 174.900 -0.015 0.000 1.174 113 G CA 1.229 46.321 45.100 -0.014 0.000 0.780 113 G HN 0.828 nan 8.290 nan 0.000 0.537 114 D N -0.580 119.823 120.400 0.006 0.000 2.123 114 D HA -0.148 4.457 4.640 -0.058 0.000 0.196 114 D C 1.997 178.310 176.300 0.021 0.000 0.992 114 D CA 0.681 54.681 54.000 0.000 0.000 0.833 114 D CB -0.244 40.557 40.800 0.002 0.000 0.954 114 D HN 0.182 nan 8.370 nan 0.000 0.455 115 F N 1.416 121.305 119.950 -0.100 0.000 2.102 115 F HA -0.095 4.397 4.527 -0.059 0.000 0.298 115 F C 2.203 177.940 175.800 -0.106 0.000 1.105 115 F CA 1.880 59.828 58.000 -0.087 0.000 1.239 115 F CB -0.523 38.341 39.000 -0.227 0.000 0.991 115 F HN -0.000 nan 8.300 nan 0.000 0.474 116 E N 0.207 120.428 120.200 0.035 0.000 2.038 116 E HA -0.315 4.000 4.350 -0.058 0.000 0.195 116 E C 2.567 178.966 176.600 -0.334 0.000 1.000 116 E CA 1.595 57.659 56.400 -0.561 0.000 0.803 116 E CB -0.390 28.918 29.700 -0.653 0.000 0.750 116 E HN 0.424 nan 8.360 nan 0.000 0.448 117 R N 0.429 120.829 120.500 -0.166 0.000 2.080 117 R HA -0.171 4.134 4.340 -0.058 0.000 0.236 117 R C 2.455 178.712 176.300 -0.071 0.000 1.137 117 R CA 1.969 58.009 56.100 -0.099 0.000 0.943 117 R CB -0.399 29.860 30.300 -0.068 0.000 0.846 117 R HN 0.298 nan 8.270 nan 0.000 0.431 118 I N -0.749 119.768 120.570 -0.089 0.000 2.226 118 I HA -0.276 3.859 4.170 -0.058 0.000 0.245 118 I C 1.828 177.840 176.117 -0.176 0.000 1.100 118 I CA 1.384 62.589 61.300 -0.158 0.000 1.374 118 I CB -0.320 37.536 38.000 -0.240 0.000 1.057 118 I HN 0.327 nan 8.210 nan 0.000 0.413 119 W N 0.588 121.781 121.300 -0.178 0.000 2.476 119 W HA -0.068 4.557 4.660 -0.059 0.000 0.281 119 W C 2.726 179.371 176.519 0.210 0.000 1.230 119 W CA 0.932 58.304 57.345 0.044 0.000 1.287 119 W CB -0.765 28.740 29.460 0.076 0.000 1.108 119 W HN -0.063 nan 8.180 nan 0.000 0.567 120 T N -0.157 114.540 114.554 0.238 0.000 2.788 120 T HA -0.258 4.057 4.350 -0.058 0.000 0.268 120 T C 1.652 176.499 174.700 0.245 0.000 1.044 120 T CA 1.743 63.984 62.100 0.235 0.000 1.139 120 T CB -0.168 68.741 68.868 0.068 0.000 0.867 120 T HN 0.017 nan 8.240 nan 0.000 0.454 121 Q N -0.255 119.630 119.800 0.141 0.000 2.123 121 Q HA -0.045 4.260 4.340 -0.058 0.000 0.199 121 Q C 1.885 177.962 176.000 0.129 0.000 0.966 121 Q CA 1.187 57.053 55.803 0.105 0.000 0.845 121 Q CB -0.448 28.310 28.738 0.034 0.000 0.907 121 Q HN 0.622 nan 8.270 nan 0.000 0.439 122 Y N -0.191 120.085 120.300 -0.040 0.000 2.145 122 Y HA -0.222 4.292 4.550 -0.059 0.000 0.286 122 Y C 1.809 177.741 175.900 0.053 0.000 1.145 122 Y CA 1.667 59.701 58.100 -0.110 0.000 1.148 122 Y CB -0.749 37.471 38.460 -0.399 0.000 0.981 122 Y HN 0.271 nan 8.280 nan 0.000 0.507 123 F N 1.006 120.976 119.950 0.034 0.000 2.095 123 F HA -0.201 4.290 4.527 -0.060 0.000 0.298 123 F C 1.970 177.806 175.800 0.061 0.000 1.104 123 F CA 2.363 60.416 58.000 0.089 0.000 1.232 123 F CB -0.617 38.561 39.000 0.296 0.000 0.987 123 F HN 0.077 nan 8.300 nan 0.000 0.475 124 D N -0.448 120.089 120.400 0.228 0.000 2.123 124 D HA -0.161 4.444 4.640 -0.058 0.000 0.196 124 D C 2.330 178.587 176.300 -0.071 0.000 0.992 124 D CA 1.110 55.189 54.000 0.132 0.000 0.833 124 D CB -0.022 40.885 40.800 0.178 0.000 0.954 124 D HN 0.098 nan 8.370 nan 0.000 0.455 125 R N 0.354 120.784 120.500 -0.116 0.000 2.081 125 R HA -0.065 4.240 4.340 -0.058 0.000 0.235 125 R C 2.219 178.330 176.300 -0.315 0.000 1.131 125 R CA 0.863 56.864 56.100 -0.166 0.000 0.960 125 R CB -0.537 29.695 30.300 -0.113 0.000 0.856 125 R HN 0.432 nan 8.270 nan 0.000 0.436 126 Q N -0.474 119.019 119.800 -0.512 0.000 2.084 126 Q HA -0.185 4.120 4.340 -0.058 0.000 0.202 126 Q C 1.969 177.321 176.000 -1.080 0.000 0.978 126 Q CA 1.224 56.527 55.803 -0.833 0.000 0.844 126 Q CB -0.315 27.790 28.738 -1.054 0.000 0.898 126 Q HN 0.308 nan 8.270 nan 0.000 0.426 127 Y N 1.782 121.408 120.300 -1.122 0.000 2.200 127 Y HA -0.170 4.346 4.550 -0.057 0.000 0.290 127 Y C 2.331 177.999 175.900 -0.386 0.000 1.137 127 Y CA 1.433 59.084 58.100 -0.749 0.000 1.163 127 Y CB -0.586 37.629 38.460 -0.409 0.000 0.988 127 Y HN 0.037 nan 8.280 nan 0.000 0.518 128 T N 0.705 115.099 114.554 -0.267 0.000 2.684 128 T HA -0.189 4.126 4.350 -0.058 0.000 0.267 128 T C 2.157 176.736 174.700 -0.202 0.000 1.036 128 T CA 1.742 63.697 62.100 -0.241 0.000 1.148 128 T CB -0.755 68.015 68.868 -0.164 0.000 0.863 128 T HN 0.417 nan 8.240 nan 0.000 0.436 129 A N 1.803 124.491 122.820 -0.219 0.000 1.902 129 A HA -0.111 4.174 4.320 -0.058 0.000 0.217 129 A C 2.614 180.117 177.584 -0.136 0.000 1.181 129 A CA 2.269 54.207 52.037 -0.165 0.000 0.623 129 A CB -0.997 17.895 19.000 -0.180 0.000 0.818 129 A HN 0.609 nan 8.150 nan 0.000 0.443 130 S N -0.075 115.502 115.700 -0.205 0.000 2.368 130 S HA -0.201 4.234 4.470 -0.058 0.000 0.225 130 S C 2.049 176.652 174.600 0.005 0.000 1.030 130 S CA 1.282 59.434 58.200 -0.081 0.000 0.999 130 S CB -0.519 62.639 63.200 -0.070 0.000 0.844 130 S HN 0.600 nan 8.310 nan 0.000 0.459 131 R N 1.336 121.808 120.500 -0.047 0.000 2.075 131 R HA 0.085 4.390 4.340 -0.058 0.000 0.232 131 R C 2.806 179.096 176.300 -0.017 0.000 1.126 131 R CA 1.222 57.296 56.100 -0.044 0.000 0.963 131 R CB -0.841 29.352 30.300 -0.180 0.000 0.858 131 R HN 0.601 nan 8.270 nan 0.000 0.435 132 A N 0.635 123.430 122.820 -0.042 0.000 1.877 132 A HA -0.129 4.156 4.320 -0.058 0.000 0.216 132 A C 2.267 179.866 177.584 0.024 0.000 1.186 132 A CA 1.475 53.499 52.037 -0.021 0.000 0.620 132 A CB -0.717 18.257 19.000 -0.044 0.000 0.822 132 A HN 0.204 nan 8.150 nan 0.000 0.443 133 V N -0.358 119.590 119.914 0.056 0.000 2.548 133 V HA -0.067 4.018 4.120 -0.058 0.000 0.249 133 V C 2.713 178.923 176.094 0.193 0.000 1.055 133 V CA 1.985 64.368 62.300 0.138 0.000 1.065 133 V CB -0.556 31.397 31.823 0.218 0.000 0.681 133 V HN 0.588 nan 8.190 nan 0.000 0.462 134 A N -0.121 122.793 122.820 0.157 0.000 1.930 134 A HA -0.206 4.079 4.320 -0.058 0.000 0.217 134 A C 2.365 180.046 177.584 0.162 0.000 1.175 134 A CA 1.793 53.938 52.037 0.180 0.000 0.627 134 A CB -0.624 18.476 19.000 0.167 0.000 0.815 134 A HN 0.551 nan 8.150 nan 0.000 0.443 135 R N -0.467 120.102 120.500 0.116 0.000 2.096 135 R HA -0.134 4.171 4.340 -0.058 0.000 0.235 135 R C 1.711 178.063 176.300 0.086 0.000 1.127 135 R CA 1.530 57.684 56.100 0.089 0.000 0.968 135 R CB -0.089 30.240 30.300 0.048 0.000 0.861 135 R HN 0.429 nan 8.270 nan 0.000 0.440 136 E N -0.090 120.167 120.200 0.095 0.000 2.152 136 E HA -0.094 4.221 4.350 -0.058 0.000 0.192 136 E C 2.031 178.786 176.600 0.259 0.000 0.983 136 E CA 0.720 57.184 56.400 0.105 0.000 0.818 136 E CB -0.080 29.608 29.700 -0.021 0.000 0.758 136 E HN 0.176 nan 8.360 nan 0.000 0.467 137 V N 1.513 121.592 119.914 0.274 0.000 2.343 137 V HA -0.231 3.854 4.120 -0.058 0.000 0.247 137 V C 2.452 178.599 176.094 0.088 0.000 1.051 137 V CA 1.333 63.744 62.300 0.185 0.000 1.036 137 V CB -0.482 31.437 31.823 0.159 0.000 0.654 137 V HN 0.196 nan 8.190 nan 0.000 0.451 138 L N -0.606 120.669 121.223 0.086 0.000 2.056 138 L HA -0.152 4.153 4.340 -0.058 0.000 0.207 138 L C 2.714 179.601 176.870 0.029 0.000 1.078 138 L CA 1.728 56.589 54.840 0.033 0.000 0.749 138 L CB -0.595 41.479 42.059 0.024 0.000 0.901 138 L HN 0.220 nan 8.230 nan 0.000 0.433 139 R N 0.298 120.828 120.500 0.049 0.000 2.075 139 R HA -0.134 4.171 4.340 -0.058 0.000 0.232 139 R C 2.326 178.650 176.300 0.040 0.000 1.126 139 R CA 1.305 57.427 56.100 0.036 0.000 0.963 139 R CB -0.204 30.115 30.300 0.032 0.000 0.858 139 R HN 0.333 nan 8.270 nan 0.000 0.435 140 A N -0.043 122.823 122.820 0.076 0.000 2.019 140 A HA -0.123 4.162 4.320 -0.058 0.000 0.219 140 A C 1.882 179.472 177.584 0.011 0.000 1.164 140 A CA 1.853 53.934 52.037 0.073 0.000 0.644 140 A CB -0.466 18.636 19.000 0.171 0.000 0.805 140 A HN 0.577 nan 8.150 nan 0.000 0.449 141 T N -4.514 110.037 114.554 -0.005 0.000 3.105 141 T HA 0.418 4.733 4.350 -0.058 0.000 0.253 141 T C 1.152 175.846 174.700 -0.010 0.000 1.047 141 T CA 0.868 62.956 62.100 -0.020 0.000 0.944 141 T CB -0.145 68.704 68.868 -0.032 0.000 1.016 141 T HN 1.613 nan 8.240 nan 0.000 0.544 142 G N 1.675 110.474 108.800 -0.002 0.000 2.356 142 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.296 142 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.296 142 G C -0.008 174.887 174.900 -0.009 0.000 1.022 142 G CA 0.353 45.451 45.100 -0.003 0.000 0.961 142 G HN 0.659 nan 8.290 nan 0.000 0.510 143 T N 0.039 114.583 114.554 -0.016 0.000 2.767 143 T HA 0.498 4.813 4.350 -0.058 0.000 0.288 143 T C 0.006 174.679 174.700 -0.045 0.000 0.963 143 T CA -0.105 61.974 62.100 -0.034 0.000 1.019 143 T CB 1.774 70.609 68.868 -0.054 0.000 0.923 143 T HN 0.440 nan 8.240 nan 0.000 0.468 144 E N 4.608 124.784 120.200 -0.040 0.000 2.183 144 E HA 0.418 4.733 4.350 -0.058 0.000 0.250 144 E C -2.572 174.000 176.600 -0.046 0.000 0.901 144 E CA -2.165 54.214 56.400 -0.034 0.000 0.741 144 E CB 0.518 30.213 29.700 -0.009 0.000 1.182 144 E HN 0.243 nan 8.360 nan 0.000 0.425 145 P HA 0.030 nan 4.420 nan 0.000 0.267 145 P C -0.536 176.791 177.300 0.046 0.000 1.200 145 P CA -0.209 62.837 63.100 -0.089 0.000 0.772 145 P CB 0.513 31.989 31.700 -0.374 0.000 0.855 146 D N 1.614 122.079 120.400 0.109 0.000 2.472 146 D HA 0.086 4.691 4.640 -0.058 0.000 0.248 146 D C 1.285 177.664 176.300 0.131 0.000 1.174 146 D CA 1.755 55.807 54.000 0.087 0.000 0.883 146 D CB -0.036 40.791 40.800 0.045 0.000 1.149 146 D HN 0.688 nan 8.370 nan 0.000 0.488 147 G N 2.300 111.157 108.800 0.095 0.000 2.176 147 G HA2 -0.005 3.920 3.960 -0.058 0.000 0.232 147 G HA3 -0.005 3.920 3.960 -0.058 0.000 0.232 147 G C 0.653 175.620 174.900 0.113 0.000 0.986 147 G CA 0.170 45.336 45.100 0.110 0.000 0.643 147 G HN 1.459 nan 8.290 nan 0.000 0.522 148 G N -2.393 106.465 108.800 0.097 0.000 2.692 148 G HA2 0.170 4.095 3.960 -0.058 0.000 0.686 148 G HA3 0.170 4.095 3.960 -0.058 0.000 0.686 148 G C 0.718 175.687 174.900 0.116 0.000 1.243 148 G CA 0.021 45.172 45.100 0.086 0.000 0.782 148 G HN 1.267 nan 8.290 nan 0.000 0.625 149 V N 1.175 121.142 119.914 0.088 0.000 2.261 149 V HA -0.153 3.932 4.120 -0.058 0.000 0.246 149 V C 2.736 178.934 176.094 0.174 0.000 1.047 149 V CA 2.764 65.136 62.300 0.120 0.000 1.015 149 V CB -0.507 31.361 31.823 0.075 0.000 0.642 149 V HN 0.781 nan 8.190 nan 0.000 0.446 150 E N 0.400 120.669 120.200 0.116 0.000 2.077 150 E HA -0.165 4.150 4.350 -0.058 0.000 0.193 150 E C 2.344 179.013 176.600 0.116 0.000 0.989 150 E CA 1.498 57.956 56.400 0.096 0.000 0.800 150 E CB -0.626 29.109 29.700 0.060 0.000 0.746 150 E HN 0.575 nan 8.360 nan 0.000 0.452 151 A N 0.775 123.678 122.820 0.138 0.000 1.933 151 A HA -0.167 4.119 4.320 -0.058 0.000 0.218 151 A C 2.051 179.747 177.584 0.187 0.000 1.175 151 A CA 1.168 53.293 52.037 0.147 0.000 0.628 151 A CB -0.741 18.350 19.000 0.151 0.000 0.814 151 A HN 0.277 nan 8.150 nan 0.000 0.444 152 F N 0.416 120.407 119.950 0.067 0.000 2.186 152 F HA -0.032 4.460 4.527 -0.059 0.000 0.299 152 F C 1.714 177.521 175.800 0.012 0.000 1.090 152 F CA 1.465 59.487 58.000 0.037 0.000 1.307 152 F CB -0.106 38.899 39.000 0.009 0.000 1.019 152 F HN 0.120 nan 8.300 nan 0.000 0.489 153 L N -0.360 120.892 121.223 0.048 0.000 2.418 153 L HA -0.019 4.286 4.340 -0.058 0.000 0.218 153 L C 0.253 177.112 176.870 -0.018 0.000 1.125 153 L CA 0.505 55.316 54.840 -0.049 0.000 0.835 153 L CB -0.597 41.489 42.059 0.046 0.000 0.953 153 L HN 0.025 nan 8.230 nan 0.000 0.454 154 D N 0.620 121.035 120.400 0.025 0.000 2.483 154 D HA 0.166 4.771 4.640 -0.058 0.000 0.220 154 D C 0.261 176.615 176.300 0.089 0.000 1.173 154 D CA -0.401 53.649 54.000 0.083 0.000 0.964 154 D CB 0.208 41.054 40.800 0.075 0.000 1.046 154 D HN 0.259 nan 8.370 nan 0.000 0.517 155 C N 1.506 120.878 119.300 0.121 0.000 3.933 155 C HA 0.643 5.068 4.460 -0.058 0.000 0.208 155 C C 0.096 175.099 174.990 0.021 0.000 3.191 155 C CA -0.644 58.387 59.018 0.022 0.000 1.883 155 C CB 0.742 28.400 27.740 -0.138 0.000 3.793 155 C HN 0.357 nan 8.230 nan 0.000 0.469 156 E N 1.984 122.129 120.200 -0.091 0.000 3.568 156 E HA 0.369 4.684 4.350 -0.058 0.000 0.213 156 E C -2.572 173.837 176.600 -0.319 0.000 1.197 156 E CA -1.328 54.960 56.400 -0.187 0.000 1.126 156 E CB 0.594 30.162 29.700 -0.219 0.000 1.285 156 E HN 0.555 nan 8.360 nan 0.000 0.418 157 P HA 0.183 nan 4.420 nan 0.000 0.272 157 P C -0.360 176.688 177.300 -0.420 0.000 1.230 157 P CA -0.632 62.194 63.100 -0.456 0.000 0.788 157 P CB 1.282 32.581 31.700 -0.670 0.000 0.949 158 L N 2.341 123.267 121.223 -0.495 0.000 2.476 158 L HA 0.493 4.798 4.340 -0.058 0.000 0.269 158 L C -1.636 175.049 176.870 -0.309 0.000 0.965 158 L CA -0.938 53.751 54.840 -0.252 0.000 0.845 158 L CB 1.610 43.622 42.059 -0.078 0.000 1.259 158 L HN 0.165 nan 8.230 nan 0.000 0.403 159 L N 5.317 126.487 121.223 -0.087 0.000 2.287 159 L HA 0.676 4.981 4.340 -0.058 0.000 0.287 159 L C -0.832 176.157 176.870 0.199 0.000 1.022 159 L CA 0.016 54.911 54.840 0.091 0.000 0.814 159 L CB 1.075 43.422 42.059 0.479 0.000 1.217 159 L HN 0.683 nan 8.230 nan 0.000 0.420 160 R N 4.777 125.391 120.500 0.190 0.000 2.534 160 R HA 0.471 4.776 4.340 -0.058 0.000 0.301 160 R C -1.688 174.854 176.300 0.403 0.000 0.961 160 R CA -0.596 55.653 56.100 0.249 0.000 0.871 160 R CB 2.032 32.424 30.300 0.153 0.000 1.170 160 R HN 0.581 nan 8.270 nan 0.000 0.446 161 F N 3.279 123.467 119.950 0.397 0.000 2.427 161 F HA 0.481 4.973 4.527 -0.057 0.000 0.348 161 F C -0.658 175.398 175.800 0.427 0.000 1.125 161 F CA -0.844 57.460 58.000 0.507 0.000 0.989 161 F CB 0.907 40.386 39.000 0.800 0.000 1.165 161 F HN 0.310 nan 8.300 nan 0.000 0.442 162 R N 4.394 124.920 120.500 0.045 0.000 2.604 162 R HA 0.481 4.786 4.340 -0.058 0.000 0.287 162 R C -1.843 174.503 176.300 0.076 0.000 0.970 162 R CA -0.815 55.313 56.100 0.047 0.000 0.946 162 R CB 1.219 31.524 30.300 0.008 0.000 1.127 162 R HN 0.604 nan 8.270 nan 0.000 0.473 163 Y N 2.612 122.821 120.300 -0.152 0.000 2.354 163 Y HA 0.495 5.010 4.550 -0.058 0.000 0.330 163 Y C -1.678 174.124 175.900 -0.164 0.000 1.011 163 Y CA -1.698 56.404 58.100 0.004 0.000 1.099 163 Y CB 0.682 39.178 38.460 0.059 0.000 1.179 163 Y HN 0.483 nan 8.280 nan 0.000 0.442 179 R N 1.230 121.842 120.500 0.186 0.000 2.093 179 R HA 0.162 4.468 4.340 -0.058 0.000 0.224 179 R C 0.315 176.769 176.300 0.257 0.000 1.101 179 R CA 1.103 57.370 56.100 0.278 0.000 0.979 179 R CB 0.316 30.768 30.300 0.253 0.000 0.877 179 R HN 0.538 nan 8.270 nan 0.000 0.441 180 M N 0.395 120.116 119.600 0.202 0.000 2.263 180 M HA 0.433 4.878 4.480 -0.058 0.000 0.295 180 M C -1.472 174.926 176.300 0.164 0.000 1.028 180 M CA -0.549 54.861 55.300 0.182 0.000 0.921 180 M CB 2.032 34.766 32.600 0.225 0.000 1.601 180 M HN 0.022 nan 8.290 nan 0.000 0.440 181 A N 5.632 128.515 122.820 0.105 0.000 2.425 181 A HA 0.610 4.896 4.320 -0.058 0.000 0.242 181 A C -2.618 175.051 177.584 0.143 0.000 1.077 181 A CA -1.103 50.973 52.037 0.065 0.000 0.781 181 A CB -0.657 18.353 19.000 0.018 0.000 1.020 181 A HN 0.592 nan 8.150 nan 0.000 0.494 182 P HA 0.171 nan 4.420 nan 0.000 0.264 182 P C -0.423 176.913 177.300 0.060 0.000 1.183 182 P CA 1.002 64.112 63.100 0.016 0.000 0.763 182 P CB 0.269 31.936 31.700 -0.054 0.000 0.807 183 H N 0.624 119.596 119.070 -0.164 0.000 2.917 183 H HA 0.356 4.880 4.556 -0.053 0.000 0.299 183 H C -1.557 173.630 175.328 -0.234 0.000 1.418 183 H CA -0.824 55.122 56.048 -0.169 0.000 1.138 183 H CB 0.240 29.870 29.762 -0.220 0.000 1.830 183 H HN 0.410 nan 8.280 nan 0.000 0.514 184 Y N -0.326 119.876 120.300 -0.162 0.000 2.562 184 Y HA 0.622 5.145 4.550 -0.046 0.000 0.343 184 Y C -0.999 174.990 175.900 0.149 0.000 1.025 184 Y CA -1.234 56.791 58.100 -0.125 0.000 1.082 184 Y CB 0.929 39.380 38.460 -0.016 0.000 1.264 184 Y HN 0.393 nan 8.280 nan 0.000 0.478 185 D N 1.509 122.102 120.400 0.322 0.000 2.225 185 D HA 0.332 4.937 4.640 -0.058 0.000 0.249 185 D C 0.249 176.703 176.300 0.256 0.000 1.052 185 D CA -0.343 53.831 54.000 0.290 0.000 0.909 185 D CB 1.807 42.874 40.800 0.445 0.000 1.186 185 D HN 0.729 nan 8.370 nan 0.000 0.431 186 L N 0.822 122.129 121.223 0.139 0.000 2.741 186 L HA 0.098 4.403 4.340 -0.058 0.000 0.237 186 L C 0.901 177.922 176.870 0.252 0.000 1.178 186 L CA -0.110 54.870 54.840 0.234 0.000 0.973 186 L CB -0.301 41.841 42.059 0.138 0.000 1.255 186 L HN 0.259 nan 8.230 nan 0.000 0.498 187 S N -0.887 114.936 115.700 0.205 0.000 2.661 187 S HA 0.212 4.647 4.470 -0.058 0.000 0.265 187 S C 0.809 175.529 174.600 0.199 0.000 1.225 187 S CA -0.594 57.713 58.200 0.178 0.000 0.986 187 S CB 1.421 64.782 63.200 0.268 0.000 1.008 187 S HN 0.144 nan 8.310 nan 0.000 0.565 188 M N 1.093 120.775 119.600 0.137 0.000 2.102 188 M HA 0.214 4.659 4.480 -0.058 0.000 0.259 188 M C 0.218 176.635 176.300 0.194 0.000 1.083 188 M CA 1.678 57.070 55.300 0.153 0.000 1.141 188 M CB -0.650 31.998 32.600 0.081 0.000 1.318 188 M HN 0.845 nan 8.290 nan 0.000 0.421 189 V N -3.013 117.018 119.914 0.195 0.000 3.114 189 V HA 0.770 4.855 4.120 -0.058 0.000 0.308 189 V C -0.927 175.307 176.094 0.234 0.000 1.168 189 V CA -0.638 61.783 62.300 0.202 0.000 1.015 189 V CB 1.534 33.458 31.823 0.170 0.000 1.050 189 V HN 0.235 nan 8.190 nan 0.000 0.433 190 T N 4.055 118.736 114.554 0.213 0.000 2.841 190 T HA 0.729 5.044 4.350 -0.058 0.000 0.285 190 T C -0.986 173.737 174.700 0.038 0.000 0.991 190 T CA -0.241 61.981 62.100 0.203 0.000 0.966 190 T CB 1.299 70.359 68.868 0.320 0.000 0.962 190 T HN 0.597 nan 8.240 nan 0.000 0.438 191 L N 3.848 125.084 121.223 0.021 0.000 2.295 191 L HA 0.633 4.938 4.340 -0.058 0.000 0.285 191 L C -0.457 176.355 176.870 -0.097 0.000 1.035 191 L CA -0.307 54.482 54.840 -0.086 0.000 0.806 191 L CB 1.089 43.088 42.059 -0.099 0.000 1.214 191 L HN 0.609 nan 8.230 nan 0.000 0.426 192 I N 2.893 123.359 120.570 -0.173 0.000 2.498 192 I HA 0.440 4.575 4.170 -0.058 0.000 0.290 192 I C -0.510 175.562 176.117 -0.075 0.000 1.032 192 I CA -0.575 60.646 61.300 -0.132 0.000 1.073 192 I CB 1.863 39.726 38.000 -0.228 0.000 1.251 192 I HN 0.493 nan 8.210 nan 0.000 0.426 193 Q N 5.627 125.437 119.800 0.016 0.000 2.340 193 Q HA 0.549 4.854 4.340 -0.058 0.000 0.268 193 Q C -1.260 174.785 176.000 0.075 0.000 1.031 193 Q CA -0.746 55.101 55.803 0.073 0.000 0.804 193 Q CB 3.131 31.960 28.738 0.151 0.000 1.286 193 Q HN 0.570 nan 8.270 nan 0.000 0.448 194 Q N 0.091 119.948 119.800 0.094 0.000 2.814 194 Q HA 0.626 4.932 4.340 -0.058 0.000 0.283 194 Q C -0.462 175.597 176.000 0.099 0.000 1.071 194 Q CA -0.715 55.133 55.803 0.074 0.000 0.849 194 Q CB 2.175 30.950 28.738 0.061 0.000 1.437 194 Q HN 0.732 nan 8.270 nan 0.000 0.492 202 V N 6.536 126.097 119.914 -0.588 0.000 2.304 202 V HA 0.231 4.316 4.120 -0.058 0.000 0.269 202 V C 0.714 176.330 176.094 -0.798 0.000 1.036 202 V CA 0.267 62.272 62.300 -0.491 0.000 0.840 202 V CB 0.632 32.323 31.823 -0.220 0.000 1.036 202 V HN 0.914 nan 8.190 nan 0.000 0.466 203 S N 3.891 119.189 115.700 -0.670 0.000 2.387 203 S HA 0.029 4.464 4.470 -0.058 0.000 0.226 203 S C 0.806 175.245 174.600 -0.269 0.000 1.026 203 S CA 0.460 58.366 58.200 -0.488 0.000 0.972 203 S CB -0.074 62.970 63.200 -0.260 0.000 0.814 203 S HN 0.525 nan 8.310 nan 0.000 0.477 204 L N 3.523 124.629 121.223 -0.194 0.000 2.361 204 L HA 0.241 4.546 4.340 -0.058 0.000 0.278 204 L C -0.440 176.345 176.870 -0.141 0.000 1.113 204 L CA 0.503 55.276 54.840 -0.113 0.000 0.849 204 L CB 0.276 42.312 42.059 -0.038 0.000 1.155 204 L HN 0.090 nan 8.230 nan 0.000 0.452 205 Q N 4.518 124.169 119.800 -0.248 0.000 2.375 205 Q HA 0.809 5.114 4.340 -0.058 0.000 0.271 205 Q C -1.144 174.744 176.000 -0.186 0.000 1.074 205 Q CA -0.665 54.978 55.803 -0.266 0.000 0.808 205 Q CB 2.163 30.596 28.738 -0.509 0.000 1.327 205 Q HN 0.768 nan 8.270 nan 0.000 0.441 206 A N 1.172 124.009 122.820 0.029 0.000 2.454 206 A HA 0.494 4.780 4.320 -0.058 0.000 0.302 206 A C -0.859 176.852 177.584 0.210 0.000 1.079 206 A CA -0.677 51.429 52.037 0.115 0.000 0.731 206 A CB 1.481 20.595 19.000 0.189 0.000 1.299 206 A HN 0.722 nan 8.150 nan 0.000 0.413 207 E N 1.147 121.484 120.200 0.228 0.000 2.217 207 E HA 0.460 4.775 4.350 -0.058 0.000 0.279 207 E C -1.341 175.338 176.600 0.132 0.000 1.068 207 E CA -0.057 56.484 56.400 0.236 0.000 0.882 207 E CB 0.510 30.338 29.700 0.215 0.000 1.039 207 E HN 0.363 nan 8.360 nan 0.000 0.418 208 V N 3.915 123.892 119.914 0.105 0.000 2.525 208 V HA 0.408 4.493 4.120 -0.058 0.000 0.299 208 V C 0.716 176.835 176.094 0.041 0.000 1.034 208 V CA -0.154 62.192 62.300 0.077 0.000 0.863 208 V CB 1.490 33.367 31.823 0.090 0.000 0.999 208 V HN 0.957 nan 8.190 nan 0.000 0.423 209 G N 3.249 112.067 108.800 0.029 0.000 2.225 209 G HA2 0.066 3.991 3.960 -0.058 0.000 0.267 209 G HA3 0.066 3.991 3.960 -0.058 0.000 0.267 209 G C 1.086 175.977 174.900 -0.015 0.000 1.024 209 G CA 0.647 45.753 45.100 0.009 0.000 0.784 209 G HN 2.487 nan 8.290 nan 0.000 0.507 210 G N -2.500 106.286 108.800 -0.023 0.000 2.149 210 G HA2 0.384 4.309 3.960 -0.058 0.000 0.235 210 G HA3 0.384 4.309 3.960 -0.058 0.000 0.235 210 G C 0.406 175.223 174.900 -0.138 0.000 1.018 210 G CA 0.975 46.038 45.100 -0.063 0.000 0.728 210 G HN 2.537 nan 8.290 nan 0.000 0.508 211 A N -0.917 121.823 122.820 -0.135 0.000 2.589 211 A HA 0.765 5.051 4.320 -0.058 0.000 0.296 211 A C -0.514 177.011 177.584 -0.099 0.000 1.062 211 A CA -0.860 51.030 52.037 -0.246 0.000 0.686 211 A CB 0.852 19.773 19.000 -0.132 0.000 1.282 211 A HN 0.904 nan 8.150 nan 0.000 0.404 212 F N 1.377 121.369 119.950 0.070 0.000 2.504 212 F HA 0.505 4.998 4.527 -0.056 0.000 0.369 212 F C 1.023 176.849 175.800 0.043 0.000 1.082 212 F CA 0.062 58.105 58.000 0.072 0.000 1.216 212 F CB 0.791 39.866 39.000 0.125 0.000 1.108 212 F HN 0.396 nan 8.300 nan 0.000 0.554 213 T N 2.954 117.638 114.554 0.216 0.000 2.856 213 T HA 0.285 4.600 4.350 -0.058 0.000 0.283 213 T C -0.637 174.116 174.700 0.088 0.000 1.008 213 T CA -0.956 61.221 62.100 0.128 0.000 0.997 213 T CB 1.326 70.259 68.868 0.108 0.000 0.992 213 T HN 0.289 nan 8.240 nan 0.000 0.454 214 D N 1.909 122.346 120.400 0.061 0.000 2.399 214 D HA 0.184 4.789 4.640 -0.058 0.000 0.241 214 D C -0.093 176.237 176.300 0.049 0.000 1.133 214 D CA 0.042 54.055 54.000 0.021 0.000 0.890 214 D CB 0.928 41.733 40.800 0.008 0.000 1.201 214 D HN 0.350 nan 8.370 nan 0.000 0.432 215 L N 3.046 124.286 121.223 0.029 0.000 2.637 215 L HA 0.221 4.526 4.340 -0.058 0.000 0.241 215 L C -2.129 174.802 176.870 0.101 0.000 1.398 215 L CA -1.518 53.367 54.840 0.076 0.000 0.895 215 L CB 1.344 43.392 42.059 -0.019 0.000 1.183 215 L HN 0.088 nan 8.230 nan 0.000 0.497 216 P HA -0.055 nan 4.420 nan 0.000 0.271 216 P C -0.793 176.630 177.300 0.206 0.000 1.244 216 P CA -0.116 63.069 63.100 0.143 0.000 0.793 216 P CB 0.412 32.172 31.700 0.100 0.000 0.984 217 Y N -0.572 119.738 120.300 0.016 0.000 2.326 217 Y HA 0.455 4.970 4.550 -0.059 0.000 0.333 217 Y C 0.230 176.122 175.900 -0.013 0.000 1.240 217 Y CA -0.864 57.252 58.100 0.028 0.000 1.365 217 Y CB 0.490 38.956 38.460 0.011 0.000 1.289 217 Y HN 0.174 nan 8.280 nan 0.000 0.548 218 R N 4.742 125.083 120.500 -0.265 0.000 2.576 218 R HA 0.236 4.542 4.340 -0.058 0.000 0.283 218 R C -2.494 173.682 176.300 -0.206 0.000 1.493 218 R CA -1.868 53.996 56.100 -0.394 0.000 1.170 218 R CB 1.281 31.377 30.300 -0.340 0.000 1.189 218 R HN 0.509 nan 8.270 nan 0.000 0.542 219 P HA -0.200 nan 4.420 nan 0.000 0.219 219 P C 0.657 177.936 177.300 -0.035 0.000 1.144 219 P CA 1.385 64.465 63.100 -0.035 0.000 0.806 219 P CB 0.303 31.996 31.700 -0.010 0.000 0.771 220 D N -2.296 118.056 120.400 -0.080 0.000 2.349 220 D HA 0.226 4.831 4.640 -0.058 0.000 0.214 220 D C 0.552 176.834 176.300 -0.030 0.000 1.063 220 D CA 0.003 53.970 54.000 -0.055 0.000 0.847 220 D CB 0.318 41.071 40.800 -0.078 0.000 0.933 220 D HN 0.060 nan 8.370 nan 0.000 0.513 221 A N -0.204 122.609 122.820 -0.012 0.000 2.583 221 A HA 0.600 4.886 4.320 -0.058 0.000 0.289 221 A C -1.582 176.049 177.584 0.079 0.000 1.151 221 A CA -0.711 51.352 52.037 0.044 0.000 0.695 221 A CB 2.078 21.124 19.000 0.076 0.000 1.290 221 A HN 0.088 nan 8.150 nan 0.000 0.419 222 V N 0.568 120.525 119.914 0.073 0.000 2.628 222 V HA 0.716 4.801 4.120 -0.058 0.000 0.306 222 V C -1.026 175.029 176.094 -0.066 0.000 1.045 222 V CA -0.751 61.553 62.300 0.007 0.000 0.905 222 V CB 1.442 33.240 31.823 -0.043 0.000 0.997 222 V HN 1.147 nan 8.190 nan 0.000 0.436 223 L N 7.048 128.133 121.223 -0.230 0.000 2.292 223 L HA 0.649 4.954 4.340 -0.058 0.000 0.284 223 L C -0.593 175.908 176.870 -0.615 0.000 1.065 223 L CA 0.435 54.919 54.840 -0.594 0.000 0.806 223 L CB 1.488 43.098 42.059 -0.749 0.000 1.175 223 L HN 0.517 nan 8.230 nan 0.000 0.431 224 V N 5.694 125.152 119.914 -0.759 0.000 2.495 224 V HA 0.477 4.562 4.120 -0.058 0.000 0.298 224 V C -0.705 175.001 176.094 -0.645 0.000 1.031 224 V CA -0.411 61.468 62.300 -0.702 0.000 0.871 224 V CB 1.382 32.645 31.823 -0.933 0.000 0.988 224 V HN 0.509 nan 8.190 nan 0.000 0.432 225 F N 2.344 122.109 119.950 -0.309 0.000 2.467 225 F HA 0.516 5.011 4.527 -0.054 0.000 0.336 225 F C 0.425 176.192 175.800 -0.056 0.000 1.123 225 F CA -1.112 56.765 58.000 -0.204 0.000 0.964 225 F CB 1.382 40.258 39.000 -0.207 0.000 1.136 225 F HN 0.379 nan 8.300 nan 0.000 0.447 226 C N 2.392 121.819 119.300 0.211 0.000 2.536 226 C HA 0.703 5.128 4.460 -0.058 0.000 0.396 226 C C 1.017 176.144 174.990 0.229 0.000 1.279 226 C CA -0.438 58.701 59.018 0.201 0.000 2.148 226 C CB 0.139 27.987 27.740 0.181 0.000 2.584 226 C HN 0.970 nan 8.230 nan 0.000 0.579 227 G N 0.879 109.829 108.800 0.250 0.000 2.552 227 G HA2 0.520 4.445 3.960 -0.058 0.000 0.324 227 G HA3 0.520 4.445 3.960 -0.058 0.000 0.324 227 G C 0.782 175.874 174.900 0.320 0.000 1.217 227 G CA 0.184 45.462 45.100 0.298 0.000 0.989 227 G HN 0.967 nan 8.290 nan 0.000 0.490 228 A N -0.261 122.816 122.820 0.429 0.000 1.978 228 A HA -0.053 4.232 4.320 -0.058 0.000 0.220 228 A C 2.220 180.077 177.584 0.455 0.000 1.170 228 A CA 1.183 53.540 52.037 0.533 0.000 0.636 228 A CB -0.354 19.127 19.000 0.802 0.000 0.810 228 A HN 0.471 nan 8.150 nan 0.000 0.448 229 I N -0.252 120.537 120.570 0.364 0.000 2.394 229 I HA -0.215 3.920 4.170 -0.058 0.000 0.251 229 I C 2.852 179.079 176.117 0.184 0.000 1.136 229 I CA 1.287 62.736 61.300 0.248 0.000 1.425 229 I CB -1.505 36.622 38.000 0.212 0.000 1.079 229 I HN 0.380 nan 8.210 nan 0.000 0.425 230 A N 0.549 123.490 122.820 0.202 0.000 1.902 230 A HA -0.177 4.108 4.320 -0.058 0.000 0.217 230 A C 2.422 180.085 177.584 0.132 0.000 1.181 230 A CA 2.273 54.404 52.037 0.157 0.000 0.623 230 A CB -0.981 18.116 19.000 0.162 0.000 0.818 230 A HN 0.390 nan 8.150 nan 0.000 0.443 231 T N 0.204 114.869 114.554 0.185 0.000 2.674 231 T HA -0.153 4.162 4.350 -0.058 0.000 0.265 231 T C 1.852 176.672 174.700 0.200 0.000 1.039 231 T CA 1.565 63.779 62.100 0.190 0.000 1.150 231 T CB -0.436 68.579 68.868 0.245 0.000 0.864 231 T HN 0.297 nan 8.240 nan 0.000 0.427 232 L N 1.167 122.495 121.223 0.176 0.000 1.970 232 L HA -0.010 4.295 4.340 -0.058 0.000 0.212 232 L C 2.571 179.418 176.870 -0.039 0.000 1.071 232 L CA 1.548 56.318 54.840 -0.116 0.000 0.751 232 L CB -1.019 40.670 42.059 -0.617 0.000 0.889 232 L HN 0.115 nan 8.230 nan 0.000 0.432 233 V N -0.460 119.474 119.914 0.033 0.000 2.490 233 V HA -0.239 3.846 4.120 -0.058 0.000 0.250 233 V C 2.371 178.462 176.094 -0.005 0.000 1.061 233 V CA 2.200 64.527 62.300 0.045 0.000 1.064 233 V CB -0.605 31.126 31.823 -0.154 0.000 0.670 233 V HN 0.858 nan 8.190 nan 0.000 0.461 234 T N -2.700 111.857 114.554 0.004 0.000 3.129 234 T HA 0.269 4.584 4.350 -0.058 0.000 0.251 234 T C 1.372 176.081 174.700 0.015 0.000 1.117 234 T CA 0.672 62.772 62.100 0.000 0.000 1.034 234 T CB 0.081 68.949 68.868 0.000 0.000 0.968 234 T HN 1.358 nan 8.240 nan 0.000 0.526 235 G N 0.693 109.512 108.800 0.032 0.000 2.198 235 G HA2 0.150 4.075 3.960 -0.058 0.000 0.257 235 G HA3 0.150 4.075 3.960 -0.058 0.000 0.257 235 G C 0.974 175.901 174.900 0.044 0.000 1.042 235 G CA 0.220 45.343 45.100 0.039 0.000 0.791 235 G HN 1.792 nan 8.290 nan 0.000 0.502 236 G N -1.622 107.214 108.800 0.061 0.000 2.157 236 G HA2 -0.268 3.658 3.960 -0.058 0.000 0.248 236 G HA3 -0.268 3.658 3.960 -0.058 0.000 0.248 236 G C 0.833 175.741 174.900 0.014 0.000 0.979 236 G CA 1.071 46.195 45.100 0.041 0.000 0.650 236 G HN 0.987 nan 8.290 nan 0.000 0.529 237 Q N -0.752 119.054 119.800 0.010 0.000 2.451 237 Q HA 0.336 4.641 4.340 -0.058 0.000 0.206 237 Q C 0.481 176.467 176.000 -0.023 0.000 0.947 237 Q CA 0.799 56.595 55.803 -0.012 0.000 0.937 237 Q CB 0.858 29.583 28.738 -0.021 0.000 1.025 237 Q HN 0.456 nan 8.270 nan 0.000 0.511 238 V N 1.058 120.972 119.914 -0.000 0.000 2.588 238 V HA 0.239 4.325 4.120 -0.058 0.000 0.304 238 V C -0.415 175.694 176.094 0.026 0.000 1.042 238 V CA -1.045 61.257 62.300 0.004 0.000 0.877 238 V CB 2.101 33.938 31.823 0.023 0.000 0.996 238 V HN -0.010 nan 8.190 nan 0.000 0.425 239 K N 2.878 123.292 120.400 0.023 0.000 2.144 239 K HA 0.728 5.013 4.320 -0.058 0.000 0.270 239 K C -0.182 176.448 176.600 0.051 0.000 1.005 239 K CA -0.346 55.951 56.287 0.017 0.000 0.932 239 K CB 1.340 33.848 32.500 0.014 0.000 1.021 239 K HN 0.864 nan 8.250 nan 0.000 0.462 240 A N 6.110 128.945 122.820 0.024 0.000 2.511 240 A HA 0.351 4.636 4.320 -0.058 0.000 0.340 240 A C -2.384 175.211 177.584 0.019 0.000 1.396 240 A CA -1.608 50.472 52.037 0.072 0.000 0.887 240 A CB 0.253 19.322 19.000 0.115 0.000 1.145 240 A HN 0.584 nan 8.150 nan 0.000 0.497 241 P HA 0.184 nan 4.420 nan 0.000 0.271 241 P C -0.431 176.886 177.300 0.029 0.000 1.216 241 P CA -0.082 63.027 63.100 0.015 0.000 0.776 241 P CB 0.873 32.590 31.700 0.028 0.000 0.881 242 R N 2.467 122.977 120.500 0.017 0.000 2.539 242 R HA 0.364 4.669 4.340 -0.058 0.000 0.275 242 R C 0.630 176.896 176.300 -0.056 0.000 1.077 242 R CA -0.173 55.901 56.100 -0.044 0.000 1.097 242 R CB 0.385 30.698 30.300 0.022 0.000 1.018 242 R HN 0.759 nan 8.270 nan 0.000 0.483 243 H N 0.050 118.929 119.070 -0.318 0.000 2.981 243 H HA 0.400 4.925 4.556 -0.051 0.000 0.327 243 H C -0.973 174.230 175.328 -0.208 0.000 1.342 243 H CA -0.958 54.900 56.048 -0.318 0.000 1.123 243 H CB 1.699 31.153 29.762 -0.513 0.000 1.851 243 H HN 0.879 nan 8.280 nan 0.000 0.531 244 H N -1.339 117.690 119.070 -0.069 0.000 2.918 244 H HA 0.597 5.118 4.556 -0.059 0.000 0.303 244 H C -1.814 173.531 175.328 0.029 0.000 1.380 244 H CA -0.881 55.148 56.048 -0.033 0.000 1.134 244 H CB 1.467 31.154 29.762 -0.125 0.000 1.842 244 H HN 0.415 nan 8.280 nan 0.000 0.533 245 V N 0.738 120.766 119.914 0.189 0.000 2.531 245 V HA 0.617 4.702 4.120 -0.058 0.000 0.301 245 V C 0.356 176.544 176.094 0.157 0.000 1.034 245 V CA -0.391 61.968 62.300 0.098 0.000 0.865 245 V CB 0.953 32.834 31.823 0.098 0.000 0.995 245 V HN 1.033 nan 8.190 nan 0.000 0.424 246 A N 3.696 126.583 122.820 0.112 0.000 2.293 246 A HA 0.954 5.239 4.320 -0.058 0.000 0.302 246 A C 0.309 178.039 177.584 0.244 0.000 1.119 246 A CA 0.124 52.277 52.037 0.194 0.000 0.823 246 A CB 1.181 20.317 19.000 0.225 0.000 1.097 246 A HN 1.284 nan 8.150 nan 0.000 0.491 258 Q N -0.043 119.777 119.800 0.033 0.000 2.647 258 Q HA 0.817 5.122 4.340 -0.058 0.000 0.283 258 Q C -0.665 175.442 176.000 0.179 0.000 0.943 258 Q CA -0.482 55.350 55.803 0.048 0.000 0.813 258 Q CB 0.809 29.489 28.738 -0.096 0.000 1.477 258 Q HN 1.623 nan 8.270 nan 0.000 0.393 259 T N -1.418 113.234 114.554 0.164 0.000 2.863 259 T HA 0.872 5.188 4.350 -0.058 0.000 0.285 259 T C -0.009 174.638 174.700 -0.089 0.000 1.009 259 T CA -0.095 62.075 62.100 0.117 0.000 0.989 259 T CB 1.473 70.462 68.868 0.201 0.000 1.004 259 T HN 1.972 nan 8.240 nan 0.000 0.455 260 S N 1.087 116.651 115.700 -0.228 0.000 2.541 260 S HA 0.721 5.156 4.470 -0.058 0.000 0.280 260 S C -0.703 173.753 174.600 -0.241 0.000 1.112 260 S CA -0.838 57.269 58.200 -0.155 0.000 0.925 260 S CB 1.849 65.038 63.200 -0.019 0.000 1.067 260 S HN 0.945 nan 8.310 nan 0.000 0.479 261 S N 1.603 117.290 115.700 -0.021 0.000 2.449 261 S HA 0.682 5.117 4.470 -0.058 0.000 0.310 261 S C -1.070 173.596 174.600 0.110 0.000 1.096 261 S CA -0.514 57.800 58.200 0.189 0.000 1.095 261 S CB 0.428 63.899 63.200 0.451 0.000 1.007 261 S HN 0.793 nan 8.310 nan 0.000 0.474 262 V N 6.037 125.997 119.914 0.077 0.000 2.483 262 V HA 0.531 4.616 4.120 -0.058 0.000 0.297 262 V C -0.985 174.999 176.094 -0.184 0.000 1.027 262 V CA -0.733 61.494 62.300 -0.121 0.000 0.855 262 V CB 1.162 32.822 31.823 -0.271 0.000 0.995 262 V HN 0.866 nan 8.190 nan 0.000 0.424 263 F N 5.977 125.739 119.950 -0.313 0.000 2.403 263 F HA 0.723 5.217 4.527 -0.055 0.000 0.355 263 F C -0.839 174.827 175.800 -0.224 0.000 1.119 263 F CA -1.066 56.789 58.000 -0.241 0.000 1.007 263 F CB 0.958 39.849 39.000 -0.182 0.000 1.194 263 F HN 0.358 nan 8.300 nan 0.000 0.443 264 F N 6.766 126.586 119.950 -0.216 0.000 2.411 264 F HA 0.390 4.885 4.527 -0.053 0.000 0.355 264 F C -0.364 175.312 175.800 -0.207 0.000 1.117 264 F CA -0.923 57.010 58.000 -0.112 0.000 1.139 264 F CB 1.178 40.101 39.000 -0.129 0.000 1.120 264 F HN 0.259 nan 8.300 nan 0.000 0.493 265 L N 6.018 127.366 121.223 0.209 0.000 2.259 265 L HA 0.458 4.763 4.340 -0.058 0.000 0.288 265 L C -0.402 176.464 176.870 -0.006 0.000 1.051 265 L CA -0.170 54.753 54.840 0.138 0.000 0.824 265 L CB -0.076 42.117 42.059 0.223 0.000 1.206 265 L HN 0.519 nan 8.230 nan 0.000 0.429 266 R N 6.570 126.988 120.500 -0.138 0.000 2.514 266 R HA 0.551 4.856 4.340 -0.058 0.000 0.301 266 R C -2.432 173.673 176.300 -0.325 0.000 0.962 266 R CA -1.871 54.086 56.100 -0.237 0.000 0.882 266 R CB 1.142 31.239 30.300 -0.339 0.000 1.143 266 R HN 0.453 nan 8.270 nan 0.000 0.452 267 P HA -0.048 nan 4.420 nan 0.000 0.273 267 P C -0.831 176.327 177.300 -0.237 0.000 1.250 267 P CA -0.344 62.457 63.100 -0.499 0.000 0.793 267 P CB 0.590 31.944 31.700 -0.576 0.000 1.011 268 N N -0.401 118.268 118.700 -0.053 0.000 2.467 268 N HA 0.122 4.827 4.740 -0.058 0.000 0.262 268 N C 1.527 177.170 175.510 0.222 0.000 1.234 268 N CA -0.143 52.981 53.050 0.123 0.000 0.952 268 N CB 0.519 39.090 38.487 0.140 0.000 1.158 268 N HN 0.407 nan 8.380 nan 0.000 0.463 269 A N 1.005 123.980 122.820 0.258 0.000 1.986 269 A HA -0.209 4.076 4.320 -0.058 0.000 0.220 269 A C 1.234 179.002 177.584 0.307 0.000 1.171 269 A CA 1.899 54.118 52.037 0.304 0.000 0.640 269 A CB -0.368 18.732 19.000 0.166 0.000 0.811 269 A HN 0.795 nan 8.150 nan 0.000 0.451 270 D N -1.417 119.129 120.400 0.243 0.000 2.319 270 D HA 0.012 4.617 4.640 -0.058 0.000 0.230 270 D C 0.343 176.795 176.300 0.253 0.000 1.094 270 D CA -0.643 53.477 54.000 0.201 0.000 0.856 270 D CB -0.764 40.119 40.800 0.138 0.000 0.915 270 D HN 0.279 nan 8.370 nan 0.000 0.517 271 F N 2.444 122.540 119.950 0.243 0.000 2.602 271 F HA 0.251 4.742 4.527 -0.061 0.000 0.385 271 F C -0.246 175.741 175.800 0.312 0.000 1.063 271 F CA -0.221 57.958 58.000 0.299 0.000 1.233 271 F CB 0.440 39.654 39.000 0.356 0.000 1.067 271 F HN -0.269 nan 8.300 nan 0.000 0.564 272 T N 8.388 122.684 114.554 -0.430 0.000 2.859 272 T HA 0.645 4.960 4.350 -0.058 0.000 0.281 272 T C -0.875 173.452 174.700 -0.621 0.000 1.005 272 T CA -0.190 61.612 62.100 -0.497 0.000 1.025 272 T CB 1.033 69.768 68.868 -0.222 0.000 0.977 272 T HN 0.504 nan 8.240 nan 0.000 0.458 273 F N -0.871 118.749 119.950 -0.550 0.000 2.685 273 F HA 0.787 5.279 4.527 -0.059 0.000 0.315 273 F C -0.227 175.434 175.800 -0.231 0.000 1.126 273 F CA -1.410 56.355 58.000 -0.392 0.000 0.950 273 F CB 1.158 39.897 39.000 -0.436 0.000 1.360 273 F HN 0.430 nan 8.300 nan 0.000 0.469 274 S N 0.959 116.698 115.700 0.065 0.000 2.499 274 S HA 0.371 4.806 4.470 -0.058 0.000 0.275 274 S C 0.662 175.311 174.600 0.082 0.000 1.257 274 S CA -0.503 57.695 58.200 -0.003 0.000 1.050 274 S CB 0.952 64.163 63.200 0.018 0.000 0.937 274 S HN 0.623 nan 8.310 nan 0.000 0.490 275 V N 7.754 127.644 119.914 -0.040 0.000 2.261 275 V HA -0.045 4.040 4.120 -0.058 0.000 0.246 275 V C -0.770 175.352 176.094 0.047 0.000 1.047 275 V CA 1.532 63.841 62.300 0.016 0.000 1.015 275 V CB -1.598 30.193 31.823 -0.054 0.000 0.642 275 V HN 0.677 nan 8.190 nan 0.000 0.446 276 P HA -0.156 nan 4.420 nan 0.000 0.216 276 P C 1.903 179.228 177.300 0.043 0.000 1.150 276 P CA 1.192 64.308 63.100 0.027 0.000 0.837 276 P CB -0.053 31.655 31.700 0.012 0.000 0.786 277 L N -0.464 120.787 121.223 0.048 0.000 2.093 277 L HA -0.062 4.243 4.340 -0.058 0.000 0.208 277 L C 2.229 179.141 176.870 0.071 0.000 1.085 277 L CA 1.848 56.720 54.840 0.053 0.000 0.755 277 L CB -1.500 40.589 42.059 0.049 0.000 0.904 277 L HN -0.128 nan 8.230 nan 0.000 0.435 278 A N -0.360 122.501 122.820 0.069 0.000 1.908 278 A HA -0.245 4.040 4.320 -0.058 0.000 0.218 278 A C 2.404 180.103 177.584 0.192 0.000 1.181 278 A CA 1.919 53.989 52.037 0.056 0.000 0.627 278 A CB -0.542 18.375 19.000 -0.137 0.000 0.818 278 A HN 0.493 nan 8.150 nan 0.000 0.445 279 R N -0.379 120.193 120.500 0.119 0.000 2.096 279 R HA -0.122 4.183 4.340 -0.058 0.000 0.235 279 R C 1.996 178.339 176.300 0.072 0.000 1.127 279 R CA 1.498 57.658 56.100 0.100 0.000 0.968 279 R CB -0.341 30.000 30.300 0.068 0.000 0.861 279 R HN 0.659 nan 8.270 nan 0.000 0.440 280 E N -0.098 120.140 120.200 0.063 0.000 2.331 280 E HA -0.175 4.140 4.350 -0.058 0.000 0.199 280 E C 1.109 177.728 176.600 0.031 0.000 1.008 280 E CA 1.151 57.575 56.400 0.040 0.000 0.843 280 E CB 0.017 29.738 29.700 0.035 0.000 0.761 280 E HN 0.547 nan 8.360 nan 0.000 0.507 281 C N -2.718 116.615 119.300 0.054 0.000 2.976 281 C HA 0.731 5.156 4.460 -0.058 0.000 0.274 281 C C 1.364 176.284 174.990 -0.117 0.000 1.487 281 C CA -0.206 58.815 59.018 0.005 0.000 1.789 281 C CB -0.143 27.630 27.740 0.055 0.000 2.771 281 C HN 0.401 nan 8.230 nan 0.000 0.551 282 G N 0.540 109.274 108.800 -0.109 0.000 2.253 282 G HA2 -0.154 3.771 3.960 -0.058 0.000 0.209 282 G HA3 -0.154 3.771 3.960 -0.058 0.000 0.209 282 G C -0.305 174.436 174.900 -0.265 0.000 0.997 282 G CA -0.243 44.720 45.100 -0.227 0.000 0.640 282 G HN 0.449 nan 8.290 nan 0.000 0.496 283 F N 2.176 122.112 119.950 -0.024 0.000 2.506 283 F HA 0.456 4.945 4.527 -0.063 0.000 0.371 283 F C 0.779 176.604 175.800 0.042 0.000 1.078 283 F CA -0.313 57.687 58.000 0.000 0.000 1.195 283 F CB 1.001 39.903 39.000 -0.163 0.000 1.099 283 F HN -0.028 nan 8.300 nan 0.000 0.548 284 D N 4.088 124.636 120.400 0.246 0.000 2.713 284 D HA 0.126 4.731 4.640 -0.058 0.000 0.229 284 D C -0.408 176.033 176.300 0.235 0.000 1.136 284 D CA -0.139 53.973 54.000 0.187 0.000 1.010 284 D CB -0.133 40.753 40.800 0.143 0.000 1.084 284 D HN 0.229 nan 8.370 nan 0.000 0.495 285 V N 0.077 120.125 119.914 0.224 0.000 2.686 285 V HA 0.447 4.533 4.120 -0.058 0.000 0.295 285 V C 0.517 176.704 176.094 0.156 0.000 1.055 285 V CA -0.609 61.825 62.300 0.223 0.000 1.050 285 V CB 1.441 33.356 31.823 0.154 0.000 0.984 285 V HN 0.339 nan 8.190 nan 0.000 0.482 286 S N 4.698 120.493 115.700 0.157 0.000 2.222 286 S HA 0.651 5.086 4.470 -0.058 0.000 0.173 286 S C -0.646 174.006 174.600 0.085 0.000 1.466 286 S CA -0.580 57.679 58.200 0.100 0.000 1.184 286 S CB -0.585 62.667 63.200 0.086 0.000 1.168 286 S HN 0.677 nan 8.310 nan 0.000 0.475 287 L N 1.570 122.835 121.223 0.072 0.000 2.349 287 L HA 0.561 4.866 4.340 -0.058 0.000 0.278 287 L C -0.521 176.352 176.870 0.006 0.000 0.996 287 L CA -0.700 54.163 54.840 0.038 0.000 0.825 287 L CB 1.720 43.799 42.059 0.033 0.000 1.243 287 L HN 0.282 nan 8.230 nan 0.000 0.412 288 D N 1.941 122.337 120.400 -0.007 0.000 2.255 288 D HA 0.641 5.246 4.640 -0.058 0.000 0.249 288 D C 0.304 176.582 176.300 -0.037 0.000 1.078 288 D CA 0.985 54.976 54.000 -0.015 0.000 0.896 288 D CB 1.374 42.166 40.800 -0.013 0.000 1.194 288 D HN 0.779 nan 8.370 nan 0.000 0.429 289 G N 2.696 111.473 108.800 -0.038 0.000 2.541 289 G HA2 -0.140 3.785 3.960 -0.058 0.000 0.686 289 G HA3 -0.140 3.785 3.960 -0.058 0.000 0.686 289 G C 0.336 175.196 174.900 -0.066 0.000 1.286 289 G CA -0.468 44.600 45.100 -0.054 0.000 0.894 289 G HN 0.417 nan 8.290 nan 0.000 0.575 290 E N -0.646 119.509 120.200 -0.075 0.000 2.250 290 E HA 0.129 4.444 4.350 -0.058 0.000 0.192 290 E C 1.645 178.168 176.600 -0.129 0.000 0.986 290 E CA 1.698 58.050 56.400 -0.079 0.000 0.849 290 E CB 0.336 30.000 29.700 -0.060 0.000 0.797 290 E HN 1.048 nan 8.360 nan 0.000 0.482 291 T N -1.738 112.710 114.554 -0.176 0.000 2.916 291 T HA 0.822 5.138 4.350 -0.058 0.000 0.292 291 T C -0.471 174.000 174.700 -0.383 0.000 1.055 291 T CA -0.706 61.221 62.100 -0.289 0.000 1.009 291 T CB 2.590 71.322 68.868 -0.228 0.000 1.118 291 T HN 0.042 nan 8.240 nan 0.000 0.497 292 A N 1.233 123.649 122.820 -0.674 0.000 2.609 292 A HA 0.914 5.199 4.320 -0.058 0.000 0.291 292 A C 0.014 177.146 177.584 -0.754 0.000 1.096 292 A CA -0.650 50.995 52.037 -0.653 0.000 0.684 292 A CB 1.220 19.830 19.000 -0.649 0.000 1.282 292 A HN 1.492 nan 8.150 nan 0.000 0.412 293 T N -2.233 112.127 114.554 -0.322 0.000 2.952 293 T HA 0.520 4.835 4.350 -0.058 0.000 0.286 293 T C 0.810 175.664 174.700 0.256 0.000 1.024 293 T CA -0.081 61.977 62.100 -0.069 0.000 1.029 293 T CB 0.728 69.611 68.868 0.024 0.000 1.094 293 T HN 1.052 nan 8.240 nan 0.000 0.515 294 F N 0.903 121.044 119.950 0.319 0.000 2.091 294 F HA -0.124 4.369 4.527 -0.056 0.000 0.299 294 F C 2.733 178.697 175.800 0.274 0.000 1.103 294 F CA 2.188 60.471 58.000 0.472 0.000 1.228 294 F CB -0.363 38.919 39.000 0.471 0.000 0.984 294 F HN 0.827 nan 8.300 nan 0.000 0.477 295 Q N 0.061 119.961 119.800 0.165 0.000 2.096 295 Q HA -0.243 4.063 4.340 -0.058 0.000 0.204 295 Q C 1.866 177.833 176.000 -0.054 0.000 0.982 295 Q CA 2.090 57.876 55.803 -0.029 0.000 0.850 295 Q CB -0.296 28.460 28.738 0.031 0.000 0.901 295 Q HN 0.405 nan 8.270 nan 0.000 0.422 296 D N -0.516 119.899 120.400 0.024 0.000 2.123 296 D HA -0.176 4.429 4.640 -0.058 0.000 0.196 296 D C 1.313 177.667 176.300 0.090 0.000 0.992 296 D CA 1.049 55.065 54.000 0.026 0.000 0.833 296 D CB -0.419 40.382 40.800 0.001 0.000 0.954 296 D HN 0.444 nan 8.370 nan 0.000 0.455 297 W N 1.349 122.612 121.300 -0.062 0.000 2.413 297 W HA -0.049 4.587 4.660 -0.040 0.000 0.315 297 W C 1.886 178.303 176.519 -0.170 0.000 1.186 297 W CA 0.734 58.050 57.345 -0.048 0.000 1.326 297 W CB -0.379 29.121 29.460 0.068 0.000 1.153 297 W HN -0.186 nan 8.180 nan 0.000 0.489 298 I N 0.491 120.719 120.570 -0.569 0.000 2.716 298 I HA 0.207 4.342 4.170 -0.058 0.000 0.259 298 I C 1.469 177.298 176.117 -0.481 0.000 1.172 298 I CA 1.645 62.464 61.300 -0.802 0.000 1.478 298 I CB -1.701 35.627 38.000 -1.120 0.000 1.104 298 I HN 0.177 nan 8.210 nan 0.000 0.439 299 G N 0.241 108.832 108.800 -0.348 0.000 2.409 299 G HA2 -0.071 3.854 3.960 -0.058 0.000 0.421 299 G HA3 -0.071 3.854 3.960 -0.058 0.000 0.421 299 G C 0.512 175.283 174.900 -0.216 0.000 1.259 299 G CA -0.400 44.562 45.100 -0.230 0.000 1.011 299 G HN 0.270 nan 8.290 nan 0.000 0.497 300 G N -0.540 108.168 108.800 -0.154 0.000 2.985 300 G HA2 0.392 4.317 3.960 -0.058 0.000 0.209 300 G HA3 0.392 4.317 3.960 -0.058 0.000 0.209 300 G C 0.410 175.230 174.900 -0.132 0.000 1.165 300 G CA 0.995 46.018 45.100 -0.127 0.000 0.776 300 G HN 0.760 nan 8.290 nan 0.000 0.541 301 N N -1.057 117.548 118.700 -0.158 0.000 2.295 301 N HA 0.414 5.119 4.740 -0.058 0.000 0.293 301 N C -1.225 174.210 175.510 -0.124 0.000 1.040 301 N CA -0.725 52.262 53.050 -0.105 0.000 0.840 301 N CB 1.369 39.816 38.487 -0.067 0.000 1.468 301 N HN 0.008 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 0.142 4.654 4.550 -0.062 0.000 0.336 302 Y C 0.228 176.086 175.900 -0.071 0.000 1.235 302 Y CA 0.327 58.440 58.100 0.022 0.000 1.492 302 Y CB 0.533 39.006 38.460 0.022 0.000 1.308 302 Y HN 0.136 nan 8.280 nan 0.000 0.589 303 V N 4.824 124.777 119.914 0.066 0.000 2.443 303 V HA 0.203 4.288 4.120 -0.058 0.000 0.293 303 V C 0.128 176.165 176.094 -0.094 0.000 1.021 303 V CA -1.017 61.236 62.300 -0.078 0.000 0.848 303 V CB 1.606 33.321 31.823 -0.180 0.000 0.998 303 V HN 0.827 nan 8.190 nan 0.000 0.424 304 N N 3.548 122.119 118.700 -0.215 0.000 2.368 304 N HA 0.178 4.883 4.740 -0.058 0.000 0.176 304 N C 0.369 175.685 175.510 -0.324 0.000 1.021 304 N CA 0.880 53.671 53.050 -0.432 0.000 0.888 304 N CB 0.866 38.876 38.487 -0.794 0.000 0.995 304 N HN 0.799 nan 8.380 nan 0.000 0.437 305 I N -2.621 117.800 120.570 -0.248 0.000 3.145 305 I HA 0.608 4.744 4.170 -0.058 0.000 0.313 305 I C -0.791 175.153 176.117 -0.288 0.000 1.122 305 I CA -1.168 60.007 61.300 -0.209 0.000 0.987 305 I CB 2.579 40.412 38.000 -0.279 0.000 1.236 305 I HN -0.297 nan 8.210 nan 0.000 0.453 306 R N 1.946 122.208 120.500 -0.396 0.000 2.535 306 R HA 0.508 4.814 4.340 -0.058 0.000 0.274 306 R C -1.528 174.576 176.300 -0.327 0.000 1.090 306 R CA -0.677 55.156 56.100 -0.445 0.000 0.930 306 R CB 2.048 31.955 30.300 -0.655 0.000 1.223 306 R HN 0.786 nan 8.270 nan 0.000 0.441 307 R N 2.282 122.714 120.500 -0.115 0.000 2.297 307 R HA 0.243 4.549 4.340 -0.058 0.000 0.308 307 R C 0.317 176.667 176.300 0.083 0.000 1.029 307 R CA -0.581 55.526 56.100 0.013 0.000 0.929 307 R CB 1.390 31.689 30.300 -0.001 0.000 1.046 307 R HN 0.606 nan 8.270 nan 0.000 0.461 308 T N 0.910 115.564 114.554 0.166 0.000 2.915 308 T HA -0.138 4.177 4.350 -0.058 0.000 0.269 308 T C 1.237 175.990 174.700 0.087 0.000 1.071 308 T CA 1.185 63.388 62.100 0.171 0.000 1.132 308 T CB -0.085 68.871 68.868 0.147 0.000 0.878 308 T HN 0.815 nan 8.240 nan 0.000 0.479 309 S N 0.000 115.735 115.700 0.059 0.000 2.498 309 S HA 0.000 4.435 4.470 -0.058 0.000 0.327 309 S CA 0.000 58.221 58.200 0.034 0.000 1.107 309 S CB 0.000 63.211 63.200 0.018 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517