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 1z6o_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTcYNDVAL DCGITSNSLA LPRcNAVYGE YGSHGNVATE LQAYAKLHLE DATA SEQUENCE RSYDYLLSAA YFNNYQTNRA GFSKLFKKLS DEAWSKTIDI IKHVTKRGDK DATA SEQUENCE MNFDQHSTMK TERKNYTAEN HELEALAKAL DTQKELAERA FYIHREATRN DATA SEQUENCE SQHLHDPEIA QYLEEEFIED HAEKIRTLAG HTSDLKKFIT ANNGHDLSLA DATA SEQUENCE LYVFDEYLQK TV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 D N 2.760 123.179 120.400 0.032 0.000 2.351 2 D HA 0.504 5.145 4.640 0.001 0.000 0.251 2 D C 0.640 176.967 176.300 0.044 0.000 1.137 2 D CA 1.125 55.146 54.000 0.034 0.000 0.879 2 D CB 1.595 42.411 40.800 0.026 0.000 1.181 2 D HN 0.737 nan 8.370 nan 0.000 0.448 3 T N -1.833 112.753 114.554 0.055 0.000 2.901 3 T HA 0.168 4.519 4.350 0.001 0.000 0.293 3 T C 1.119 175.864 174.700 0.074 0.000 1.084 3 T CA -0.829 61.313 62.100 0.070 0.000 1.008 3 T CB 1.244 70.168 68.868 0.093 0.000 1.170 3 T HN 0.479 nan 8.240 nan 0.000 0.509 4 c N 0.678 119.326 118.600 0.081 0.000 2.440 4 c HA -0.022 4.549 4.570 0.001 0.000 0.278 4 c C 2.178 176.328 174.090 0.101 0.000 1.295 4 c CA 0.971 57.344 56.329 0.073 0.000 1.738 4 c CB -1.824 40.726 42.510 0.066 0.000 1.987 4 c HN 0.862 nan 8.230 nan 0.000 0.492 5 Y N 2.303 122.603 120.300 -0.001 0.000 2.181 5 Y HA -0.150 4.400 4.550 0.001 0.000 0.288 5 Y C 2.339 178.239 175.900 -0.001 0.000 1.146 5 Y CA 2.494 60.593 58.100 -0.002 0.000 1.164 5 Y CB -0.744 37.714 38.460 -0.003 0.000 0.982 5 Y HN 0.499 nan 8.280 nan 0.000 0.515 6 N N 0.019 118.771 118.700 0.087 0.000 2.188 6 N HA -0.172 4.569 4.740 0.001 0.000 0.184 6 N C 1.343 176.821 175.510 -0.054 0.000 1.018 6 N CA 1.748 54.793 53.050 -0.007 0.000 0.858 6 N CB -0.330 38.186 38.487 0.049 0.000 0.989 6 N HN 0.294 nan 8.380 nan 0.000 0.426 7 D N -0.582 119.804 120.400 -0.024 0.000 2.117 7 D HA -0.098 4.542 4.640 0.001 0.000 0.197 7 D C 1.974 178.237 176.300 -0.062 0.000 0.987 7 D CA 0.704 54.687 54.000 -0.030 0.000 0.829 7 D CB -0.333 40.462 40.800 -0.007 0.000 0.961 7 D HN 0.097 nan 8.370 nan 0.000 0.460 8 V N 1.265 121.123 119.914 -0.093 0.000 2.295 8 V HA -0.230 3.891 4.120 0.001 0.000 0.246 8 V C 2.509 178.504 176.094 -0.166 0.000 1.049 8 V CA 1.766 63.992 62.300 -0.122 0.000 1.024 8 V CB -0.788 30.951 31.823 -0.140 0.000 0.648 8 V HN 0.186 nan 8.190 nan 0.000 0.447 9 A N -0.250 122.418 122.820 -0.253 0.000 1.908 9 A HA -0.184 4.137 4.320 0.001 0.000 0.218 9 A C 2.219 179.730 177.584 -0.122 0.000 1.181 9 A CA 1.969 53.869 52.037 -0.228 0.000 0.627 9 A CB -0.526 18.310 19.000 -0.274 0.000 0.818 9 A HN 0.503 nan 8.150 nan 0.000 0.445 10 L N -0.767 120.401 121.223 -0.093 0.000 1.988 10 L HA -0.155 4.186 4.340 0.001 0.000 0.207 10 L C 2.127 178.968 176.870 -0.048 0.000 1.071 10 L CA 1.552 56.358 54.840 -0.057 0.000 0.744 10 L CB -0.677 41.358 42.059 -0.040 0.000 0.893 10 L HN 0.315 nan 8.230 nan 0.000 0.433 11 D N -0.563 119.808 120.400 -0.048 0.000 2.219 11 D HA -0.121 4.520 4.640 0.001 0.000 0.205 11 D C 1.812 178.088 176.300 -0.039 0.000 0.970 11 D CA 1.042 55.020 54.000 -0.037 0.000 0.851 11 D CB -0.009 40.772 40.800 -0.031 0.000 0.943 11 D HN 0.383 nan 8.370 nan 0.000 0.488 12 C N 1.309 120.578 119.300 -0.052 0.000 2.578 12 C HA 0.316 4.777 4.460 0.001 0.000 0.285 12 C C 1.394 176.359 174.990 -0.043 0.000 1.297 12 C CA -0.748 58.241 59.018 -0.048 0.000 1.690 12 C CB -1.088 26.616 27.740 -0.060 0.000 1.773 12 C HN 0.119 nan 8.230 nan 0.000 0.594 13 G N 0.214 108.990 108.800 -0.040 0.000 2.444 13 G HA2 0.423 4.384 3.960 0.001 0.000 0.268 13 G HA3 0.423 4.384 3.960 0.001 0.000 0.268 13 G C 0.873 175.759 174.900 -0.024 0.000 1.203 13 G CA -0.376 44.704 45.100 -0.033 0.000 0.835 13 G HN 0.127 nan 8.290 nan 0.000 0.543 14 I N 1.598 122.156 120.570 -0.019 0.000 2.502 14 I HA -0.160 4.010 4.170 0.001 0.000 0.258 14 I C 2.637 178.746 176.117 -0.013 0.000 1.172 14 I CA 1.227 62.518 61.300 -0.015 0.000 1.430 14 I CB -1.262 36.731 38.000 -0.012 0.000 1.086 14 I HN 0.412 nan 8.210 nan 0.000 0.440 15 T N -0.078 114.468 114.554 -0.014 0.000 2.904 15 T HA -0.072 4.279 4.350 0.001 0.000 0.267 15 T C 1.239 175.931 174.700 -0.012 0.000 1.059 15 T CA 0.673 62.766 62.100 -0.012 0.000 1.137 15 T CB -0.083 68.777 68.868 -0.013 0.000 0.879 15 T HN 0.301 nan 8.240 nan 0.000 0.467 16 S N 1.089 116.780 115.700 -0.015 0.000 2.603 16 S HA 0.182 4.653 4.470 0.001 0.000 0.268 16 S C 0.551 175.144 174.600 -0.012 0.000 1.317 16 S CA -0.658 57.533 58.200 -0.014 0.000 1.012 16 S CB 0.236 63.425 63.200 -0.018 0.000 0.926 16 S HN 0.290 nan 8.310 nan 0.000 0.539 17 N N 1.151 119.845 118.700 -0.011 0.000 2.307 17 N HA 0.181 4.921 4.740 0.001 0.000 0.248 17 N C -1.076 174.429 175.510 -0.008 0.000 1.322 17 N CA -0.065 52.980 53.050 -0.009 0.000 0.861 17 N CB 0.870 39.353 38.487 -0.007 0.000 1.303 17 N HN 0.609 nan 8.380 nan 0.000 0.498 18 S N -0.425 115.269 115.700 -0.010 0.000 2.656 18 S HA 0.675 5.146 4.470 0.001 0.000 0.273 18 S C -1.178 173.415 174.600 -0.011 0.000 1.168 18 S CA -0.704 57.491 58.200 -0.009 0.000 0.817 18 S CB 2.357 65.552 63.200 -0.007 0.000 1.146 18 S HN -0.029 nan 8.310 nan 0.000 0.475 19 L N 0.913 122.130 121.223 -0.010 0.000 2.448 19 L HA 0.710 5.050 4.340 0.001 0.000 0.257 19 L C 0.820 177.686 176.870 -0.008 0.000 1.504 19 L CA 0.162 54.995 54.840 -0.011 0.000 0.852 19 L CB 0.439 42.491 42.059 -0.011 0.000 1.051 19 L HN 1.026 nan 8.230 nan 0.000 0.518 20 A N 1.991 124.806 122.820 -0.007 0.000 1.873 20 A HA 0.045 4.366 4.320 0.001 0.000 0.215 20 A C 1.236 178.819 177.584 -0.002 0.000 1.186 20 A CA 1.149 53.184 52.037 -0.004 0.000 0.616 20 A CB -0.424 18.573 19.000 -0.004 0.000 0.823 20 A HN 0.604 nan 8.150 nan 0.000 0.442 21 L N -0.966 120.254 121.223 -0.004 0.000 3.762 21 L HA -0.166 4.175 4.340 0.001 0.000 0.460 21 L C -1.355 175.518 176.870 0.006 0.000 1.255 21 L CA -0.010 54.830 54.840 -0.000 0.000 0.783 21 L CB -1.696 40.363 42.059 -0.000 0.000 1.600 21 L HN 0.386 nan 8.230 nan 0.000 0.862 22 P HA -0.178 nan 4.420 nan 0.000 0.219 22 P C 1.284 178.593 177.300 0.017 0.000 1.146 22 P CA 1.349 64.454 63.100 0.010 0.000 0.808 22 P CB 0.145 31.849 31.700 0.007 0.000 0.779 23 R N -1.135 119.377 120.500 0.020 0.000 2.310 23 R HA 0.112 4.453 4.340 0.001 0.000 0.202 23 R C 0.541 176.862 176.300 0.034 0.000 0.933 23 R CA 0.157 56.276 56.100 0.031 0.000 1.054 23 R CB -1.071 29.250 30.300 0.036 0.000 0.985 23 R HN 0.162 nan 8.270 nan 0.000 0.489 24 c N 2.332 120.948 118.600 0.027 0.000 2.484 24 c HA 0.333 4.904 4.570 0.001 0.000 0.494 24 c C 0.048 174.151 174.090 0.022 0.000 1.052 24 c CA -0.898 55.446 56.329 0.026 0.000 1.307 24 c CB -2.301 40.221 42.510 0.020 0.000 1.464 24 c HN 0.580 nan 8.230 nan 0.000 0.564 25 N N -0.326 118.392 118.700 0.029 0.000 3.157 25 N HA 0.582 5.323 4.740 0.001 0.000 0.291 25 N C -0.010 175.523 175.510 0.038 0.000 1.515 25 N CA -0.767 52.299 53.050 0.027 0.000 0.807 25 N CB 1.571 40.074 38.487 0.027 0.000 1.672 25 N HN 0.098 nan 8.380 nan 0.000 0.592 26 A N 0.140 122.981 122.820 0.035 0.000 2.337 26 A HA 0.290 4.611 4.320 0.001 0.000 0.227 26 A C 0.166 177.824 177.584 0.123 0.000 1.259 26 A CA -0.206 51.867 52.037 0.060 0.000 0.870 26 A CB -0.509 18.497 19.000 0.011 0.000 0.927 26 A HN 0.340 nan 8.150 nan 0.000 0.497 27 V N 1.468 121.442 119.914 0.101 0.000 2.508 27 V HA 0.378 4.499 4.120 0.001 0.000 0.281 27 V C -0.173 176.037 176.094 0.192 0.000 1.041 27 V CA 0.183 62.542 62.300 0.098 0.000 1.016 27 V CB -0.632 31.242 31.823 0.085 0.000 0.984 27 V HN 0.565 nan 8.190 nan 0.000 0.478 28 Y N 0.963 121.284 120.300 0.034 0.000 2.655 28 Y HA 0.734 5.284 4.550 0.001 0.000 0.336 28 Y C 0.721 176.668 175.900 0.077 0.000 1.154 28 Y CA -0.799 57.325 58.100 0.039 0.000 1.055 28 Y CB 1.432 39.896 38.460 0.007 0.000 1.295 28 Y HN 0.794 nan 8.280 nan 0.000 0.465 29 G N 0.891 109.798 108.800 0.179 0.000 2.203 29 G HA2 -0.344 3.616 3.960 0.001 0.000 0.263 29 G HA3 -0.344 3.616 3.960 0.001 0.000 0.263 29 G C 0.081 175.034 174.900 0.088 0.000 1.012 29 G CA 0.643 45.804 45.100 0.102 0.000 0.749 29 G HN 1.057 nan 8.290 nan 0.000 0.512 30 E N -3.028 117.233 120.200 0.102 0.000 2.539 30 E HA -0.308 4.043 4.350 0.001 0.000 0.253 30 E C 0.375 177.013 176.600 0.063 0.000 1.145 30 E CA 0.684 57.142 56.400 0.097 0.000 0.738 30 E CB -1.373 28.442 29.700 0.192 0.000 1.308 30 E HN 0.929 nan 8.360 nan 0.000 0.409 31 Y N 0.777 121.021 120.300 -0.093 0.000 2.721 31 Y HA 0.121 4.672 4.550 0.001 0.000 0.329 31 Y C 1.550 177.400 175.900 -0.083 0.000 1.211 31 Y CA 1.983 60.011 58.100 -0.120 0.000 1.512 31 Y CB 0.458 38.791 38.460 -0.212 0.000 1.249 31 Y HN 0.260 nan 8.280 nan 0.000 0.549 32 G N 2.770 111.227 108.800 -0.571 0.000 2.225 32 G HA2 -0.346 3.615 3.960 0.001 0.000 0.254 32 G HA3 -0.346 3.615 3.960 0.001 0.000 0.254 32 G C 1.223 175.986 174.900 -0.228 0.000 0.988 32 G CA 0.647 45.504 45.100 -0.405 0.000 0.625 32 G HN 0.647 nan 8.290 nan 0.000 0.527 33 S N -0.190 115.388 115.700 -0.203 0.000 2.421 33 S HA 0.205 4.676 4.470 0.001 0.000 0.224 33 S C 0.821 175.168 174.600 -0.421 0.000 1.035 33 S CA 0.616 58.637 58.200 -0.298 0.000 0.953 33 S CB 0.015 63.010 63.200 -0.341 0.000 0.810 33 S HN 0.701 nan 8.310 nan 0.000 0.497 34 H N -0.039 118.995 119.070 -0.060 0.000 2.569 34 H HA 0.533 5.090 4.556 0.002 0.000 0.357 34 H C 0.795 176.088 175.328 -0.059 0.000 1.153 34 H CA 0.139 56.170 56.048 -0.029 0.000 1.193 34 H CB 1.149 30.925 29.762 0.024 0.000 1.602 34 H HN 0.435 nan 8.280 nan 0.000 0.523 35 G N 1.859 110.710 108.800 0.084 0.000 2.750 35 G HA2 -0.295 3.666 3.960 0.001 0.000 0.228 35 G HA3 -0.295 3.666 3.960 0.001 0.000 0.228 35 G C 0.244 175.116 174.900 -0.046 0.000 1.367 35 G CA -0.135 44.969 45.100 0.007 0.000 0.871 35 G HN 0.685 nan 8.290 nan 0.000 0.560 36 N N -0.387 118.277 118.700 -0.060 0.000 2.204 36 N HA 0.134 4.875 4.740 0.001 0.000 0.219 36 N C 1.965 177.422 175.510 -0.089 0.000 1.151 36 N CA 0.651 53.666 53.050 -0.057 0.000 0.867 36 N CB 1.111 39.597 38.487 -0.002 0.000 1.043 36 N HN 0.545 nan 8.380 nan 0.000 0.516 37 V N 1.325 121.158 119.914 -0.134 0.000 2.332 37 V HA -0.227 3.894 4.120 0.001 0.000 0.248 37 V C 2.206 178.210 176.094 -0.150 0.000 1.055 37 V CA 2.311 64.531 62.300 -0.134 0.000 1.038 37 V CB -0.440 31.307 31.823 -0.127 0.000 0.651 37 V HN 0.300 nan 8.190 nan 0.000 0.450 38 A N 0.021 122.643 122.820 -0.330 0.000 1.877 38 A HA -0.210 4.111 4.320 0.001 0.000 0.216 38 A C 2.474 179.993 177.584 -0.109 0.000 1.186 38 A CA 2.803 54.633 52.037 -0.346 0.000 0.620 38 A CB -1.226 17.398 19.000 -0.627 0.000 0.822 38 A HN 0.741 nan 8.150 nan 0.000 0.443 39 T N -2.574 111.923 114.554 -0.095 0.000 2.904 39 T HA -0.077 4.274 4.350 0.001 0.000 0.267 39 T C 1.560 176.263 174.700 0.006 0.000 1.059 39 T CA 1.277 63.355 62.100 -0.037 0.000 1.137 39 T CB -0.249 68.603 68.868 -0.026 0.000 0.879 39 T HN 0.396 nan 8.240 nan 0.000 0.467 40 E N 1.021 121.231 120.200 0.017 0.000 2.110 40 E HA -0.005 4.346 4.350 0.001 0.000 0.193 40 E C 2.111 178.754 176.600 0.072 0.000 0.988 40 E CA 0.596 57.032 56.400 0.060 0.000 0.804 40 E CB -0.468 29.272 29.700 0.067 0.000 0.745 40 E HN 0.392 nan 8.360 nan 0.000 0.458 41 L N 1.436 122.701 121.223 0.069 0.000 2.093 41 L HA -0.187 4.153 4.340 0.001 0.000 0.208 41 L C 2.212 179.161 176.870 0.132 0.000 1.085 41 L CA 1.681 56.600 54.840 0.132 0.000 0.755 41 L CB -0.339 41.824 42.059 0.173 0.000 0.904 41 L HN 0.060 nan 8.230 nan 0.000 0.435 42 Q N -0.946 118.891 119.800 0.061 0.000 2.084 42 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 42 Q C 2.221 178.226 176.000 0.008 0.000 0.978 42 Q CA 1.598 57.396 55.803 -0.009 0.000 0.844 42 Q CB -0.382 28.319 28.738 -0.062 0.000 0.898 42 Q HN 0.659 nan 8.270 nan 0.000 0.426 43 A N -0.097 122.753 122.820 0.051 0.000 2.067 43 A HA -0.189 4.132 4.320 0.001 0.000 0.219 43 A C 1.766 179.459 177.584 0.180 0.000 1.158 43 A CA 0.939 53.024 52.037 0.080 0.000 0.661 43 A CB -0.545 18.507 19.000 0.087 0.000 0.801 43 A HN 0.431 nan 8.150 nan 0.000 0.452 44 Y N 0.435 120.761 120.300 0.044 0.000 2.263 44 Y HA 0.042 4.592 4.550 0.001 0.000 0.292 44 Y C 2.617 178.625 175.900 0.180 0.000 1.130 44 Y CA 0.454 58.608 58.100 0.090 0.000 1.179 44 Y CB -0.648 37.832 38.460 0.033 0.000 0.998 44 Y HN 0.314 nan 8.280 nan 0.000 0.532 45 A N 0.090 122.996 122.820 0.143 0.000 1.898 45 A HA -0.198 4.123 4.320 0.001 0.000 0.216 45 A C 2.345 179.983 177.584 0.089 0.000 1.181 45 A CA 1.812 53.877 52.037 0.048 0.000 0.620 45 A CB -0.673 18.309 19.000 -0.030 0.000 0.819 45 A HN 0.440 nan 8.150 nan 0.000 0.442 46 K N -0.695 119.754 120.400 0.081 0.000 2.097 46 K HA -0.135 4.185 4.320 0.001 0.000 0.206 46 K C 1.892 178.560 176.600 0.114 0.000 1.049 46 K CA 1.509 57.863 56.287 0.112 0.000 0.933 46 K CB -0.271 32.276 32.500 0.077 0.000 0.717 46 K HN 0.334 nan 8.250 nan 0.000 0.442 47 L N 0.985 122.267 121.223 0.099 0.000 2.046 47 L HA -0.140 4.201 4.340 0.001 0.000 0.208 47 L C 1.775 178.620 176.870 -0.042 0.000 1.077 47 L CA 1.939 56.798 54.840 0.032 0.000 0.747 47 L CB -0.611 41.476 42.059 0.046 0.000 0.896 47 L HN 0.254 nan 8.230 nan 0.000 0.432 48 H N -1.550 117.484 119.070 -0.060 0.000 2.387 48 H HA -0.136 4.421 4.556 0.001 0.000 0.299 48 H C 1.893 177.241 175.328 0.033 0.000 1.090 48 H CA 1.850 57.873 56.048 -0.041 0.000 1.332 48 H CB -0.169 29.546 29.762 -0.078 0.000 1.386 48 H HN 0.310 nan 8.280 nan 0.000 0.516 49 L N 1.150 122.489 121.223 0.193 0.000 2.017 49 L HA -0.154 4.187 4.340 0.001 0.000 0.208 49 L C 1.783 178.795 176.870 0.237 0.000 1.073 49 L CA 1.795 56.782 54.840 0.245 0.000 0.745 49 L CB -0.469 41.754 42.059 0.274 0.000 0.894 49 L HN 0.260 nan 8.230 nan 0.000 0.432 50 E N -0.941 119.345 120.200 0.143 0.000 2.051 50 E HA -0.199 4.152 4.350 0.001 0.000 0.192 50 E C 2.184 178.748 176.600 -0.060 0.000 0.991 50 E CA 0.974 57.421 56.400 0.079 0.000 0.799 50 E CB -0.142 29.578 29.700 0.033 0.000 0.748 50 E HN 0.328 nan 8.360 nan 0.000 0.449 51 R N 0.645 121.045 120.500 -0.167 0.000 2.115 51 R HA -0.073 4.267 4.340 0.001 0.000 0.230 51 R C 2.591 178.618 176.300 -0.455 0.000 1.111 51 R CA 1.397 57.210 56.100 -0.479 0.000 0.976 51 R CB -0.913 29.091 30.300 -0.494 0.000 0.870 51 R HN 0.261 nan 8.270 nan 0.000 0.445 52 S N -0.266 115.381 115.700 -0.088 0.000 2.370 52 S HA -0.178 4.292 4.470 0.001 0.000 0.226 52 S C 2.063 176.590 174.600 -0.121 0.000 1.033 52 S CA 1.027 59.233 58.200 0.011 0.000 1.011 52 S CB -0.628 62.634 63.200 0.103 0.000 0.852 52 S HN 0.385 nan 8.310 nan 0.000 0.457 53 Y N 2.148 122.441 120.300 -0.013 0.000 2.314 53 Y HA 0.001 4.552 4.550 0.002 0.000 0.293 53 Y C 2.423 178.238 175.900 -0.143 0.000 1.129 53 Y CA 1.007 59.080 58.100 -0.045 0.000 1.201 53 Y CB -0.179 38.267 38.460 -0.024 0.000 0.999 53 Y HN 0.251 nan 8.280 nan 0.000 0.541 54 D N -0.594 119.666 120.400 -0.232 0.000 2.097 54 D HA -0.212 4.428 4.640 0.001 0.000 0.195 54 D C 1.890 177.955 176.300 -0.392 0.000 0.989 54 D CA 1.597 55.228 54.000 -0.615 0.000 0.827 54 D CB -0.646 39.275 40.800 -1.465 0.000 0.966 54 D HN 0.435 nan 8.370 nan 0.000 0.456 55 Y N 0.270 120.469 120.300 -0.168 0.000 2.224 55 Y HA -0.155 4.396 4.550 0.001 0.000 0.289 55 Y C 2.382 178.360 175.900 0.130 0.000 1.146 55 Y CA -0.202 57.971 58.100 0.121 0.000 1.182 55 Y CB -0.083 38.509 38.460 0.221 0.000 0.983 55 Y HN -0.041 nan 8.280 nan 0.000 0.524 56 L N 0.297 121.644 121.223 0.206 0.000 2.046 56 L HA -0.208 4.133 4.340 0.001 0.000 0.208 56 L C 1.937 178.899 176.870 0.153 0.000 1.077 56 L CA 1.614 56.545 54.840 0.151 0.000 0.747 56 L CB -0.646 41.454 42.059 0.068 0.000 0.896 56 L HN 0.200 nan 8.230 nan 0.000 0.432 57 L N -1.517 119.783 121.223 0.130 0.000 2.093 57 L HA -0.159 4.182 4.340 0.001 0.000 0.208 57 L C 2.458 179.401 176.870 0.121 0.000 1.085 57 L CA 1.163 56.073 54.840 0.117 0.000 0.755 57 L CB -0.650 41.467 42.059 0.097 0.000 0.904 57 L HN 0.205 nan 8.230 nan 0.000 0.435 58 S N -0.028 115.731 115.700 0.097 0.000 2.368 58 S HA -0.135 4.336 4.470 0.001 0.000 0.224 58 S C 2.220 176.910 174.600 0.150 0.000 1.029 58 S CA 1.146 59.314 58.200 -0.053 0.000 0.988 58 S CB -0.215 62.559 63.200 -0.710 0.000 0.838 58 S HN 0.489 nan 8.310 nan 0.000 0.462 59 A N 1.580 124.547 122.820 0.245 0.000 1.902 59 A HA 0.059 4.379 4.320 0.001 0.000 0.217 59 A C 2.333 180.075 177.584 0.264 0.000 1.181 59 A CA 1.765 54.014 52.037 0.354 0.000 0.623 59 A CB -1.048 18.133 19.000 0.302 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 A N -1.479 121.453 122.820 0.186 0.000 1.873 60 A HA -0.102 4.218 4.320 0.001 0.000 0.215 60 A C 2.149 179.795 177.584 0.103 0.000 1.186 60 A CA 1.656 53.773 52.037 0.132 0.000 0.616 60 A CB -0.902 18.164 19.000 0.110 0.000 0.823 60 A HN 0.708 nan 8.150 nan 0.000 0.442 61 Y N -0.454 119.819 120.300 -0.045 0.000 2.165 61 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 61 Y C 1.744 177.480 175.900 -0.273 0.000 1.155 61 Y CA 1.857 59.835 58.100 -0.204 0.000 1.164 61 Y CB -0.519 37.727 38.460 -0.356 0.000 0.978 61 Y HN 0.286 nan 8.280 nan 0.000 0.513 62 F N -0.366 119.594 119.950 0.017 0.000 2.771 62 F HA -0.044 4.484 4.527 0.001 0.000 0.299 62 F C 1.632 177.418 175.800 -0.024 0.000 1.177 62 F CA 0.898 58.884 58.000 -0.025 0.000 1.450 62 F CB -0.268 38.851 39.000 0.198 0.000 1.114 62 F HN 0.100 nan 8.300 nan 0.000 0.587 63 N N 0.391 119.142 118.700 0.084 0.000 2.214 63 N HA -0.012 4.728 4.740 0.001 0.000 0.214 63 N C -0.139 175.371 175.510 -0.000 0.000 1.132 63 N CA -0.232 52.863 53.050 0.075 0.000 0.856 63 N CB -0.358 38.193 38.487 0.106 0.000 1.020 63 N HN 0.200 nan 8.380 nan 0.000 0.509 64 N N -0.448 118.178 118.700 -0.124 0.000 2.424 64 N HA -0.047 4.694 4.740 0.001 0.000 0.257 64 N C 1.111 176.559 175.510 -0.104 0.000 1.250 64 N CA -0.389 52.590 53.050 -0.120 0.000 0.946 64 N CB 0.074 38.414 38.487 -0.245 0.000 1.175 64 N HN 0.201 nan 8.380 nan 0.000 0.477 65 Y N -1.356 118.903 120.300 -0.069 0.000 2.421 65 Y HA -0.023 4.528 4.550 0.001 0.000 0.292 65 Y C 1.487 177.355 175.900 -0.052 0.000 1.136 65 Y CA 0.936 59.010 58.100 -0.044 0.000 1.255 65 Y CB -0.326 38.117 38.460 -0.028 0.000 0.991 65 Y HN 0.581 nan 8.280 nan 0.000 0.552 66 Q N 0.523 119.769 119.800 -0.924 0.000 2.123 66 Q HA -0.060 4.281 4.340 0.001 0.000 0.196 66 Q C 2.315 178.118 176.000 -0.329 0.000 0.958 66 Q CA 1.989 57.392 55.803 -0.667 0.000 0.841 66 Q CB -0.151 28.167 28.738 -0.701 0.000 0.915 66 Q HN 0.711 nan 8.270 nan 0.000 0.455 67 T N -1.209 113.135 114.554 -0.350 0.000 2.770 67 T HA -0.115 4.236 4.350 0.001 0.000 0.258 67 T C 0.960 175.626 174.700 -0.057 0.000 1.039 67 T CA 0.775 62.741 62.100 -0.223 0.000 1.143 67 T CB -0.478 68.137 68.868 -0.420 0.000 0.866 67 T HN 0.278 nan 8.240 nan 0.000 0.428 68 N N 1.550 120.222 118.700 -0.046 0.000 2.699 68 N HA -0.150 4.591 4.740 0.001 0.000 0.256 68 N C -1.180 174.410 175.510 0.134 0.000 0.993 68 N CA 0.210 53.292 53.050 0.054 0.000 0.759 68 N CB -0.738 37.780 38.487 0.050 0.000 0.906 68 N HN 0.359 nan 8.380 nan 0.000 0.541 69 R N 0.504 121.130 120.500 0.211 0.000 2.471 69 R HA 0.406 4.747 4.340 0.001 0.000 0.292 69 R C 1.098 177.566 176.300 0.280 0.000 1.192 69 R CA 0.300 56.568 56.100 0.280 0.000 1.257 69 R CB 0.331 30.828 30.300 0.329 0.000 1.130 69 R HN 0.354 nan 8.270 nan 0.000 0.558 70 A N 1.906 124.840 122.820 0.191 0.000 1.978 70 A HA -0.112 4.209 4.320 0.001 0.000 0.220 70 A C 2.012 179.659 177.584 0.104 0.000 1.170 70 A CA 1.956 54.076 52.037 0.138 0.000 0.636 70 A CB -0.331 18.722 19.000 0.089 0.000 0.810 70 A HN 0.654 nan 8.150 nan 0.000 0.448 71 G N -1.375 107.476 108.800 0.084 0.000 2.394 71 G HA2 -0.087 3.874 3.960 0.001 0.000 0.214 71 G HA3 -0.087 3.874 3.960 0.001 0.000 0.214 71 G C 1.327 176.168 174.900 -0.098 0.000 1.176 71 G CA 0.950 46.013 45.100 -0.061 0.000 0.786 71 G HN 0.418 nan 8.290 nan 0.000 0.533 72 F N 1.243 121.146 119.950 -0.078 0.000 2.171 72 F HA -0.017 4.511 4.527 0.001 0.000 0.300 72 F C 3.093 178.936 175.800 0.073 0.000 1.090 72 F CA 1.372 59.285 58.000 -0.145 0.000 1.293 72 F CB -0.400 38.288 39.000 -0.519 0.000 1.013 72 F HN 0.194 nan 8.300 nan 0.000 0.486 73 S N -0.179 115.732 115.700 0.352 0.000 2.368 73 S HA -0.237 4.234 4.470 0.001 0.000 0.225 73 S C 2.240 176.982 174.600 0.236 0.000 1.030 73 S CA 1.500 59.925 58.200 0.375 0.000 0.999 73 S CB -0.310 63.072 63.200 0.304 0.000 0.844 73 S HN 0.364 nan 8.310 nan 0.000 0.459 74 K N 0.510 120.975 120.400 0.108 0.000 2.097 74 K HA -0.043 4.277 4.320 0.001 0.000 0.206 74 K C 2.248 178.832 176.600 -0.027 0.000 1.049 74 K CA 1.296 57.600 56.287 0.027 0.000 0.933 74 K CB -0.340 32.140 32.500 -0.033 0.000 0.717 74 K HN 0.472 nan 8.250 nan 0.000 0.442 75 L N 0.169 121.329 121.223 -0.106 0.000 2.017 75 L HA -0.163 4.178 4.340 0.001 0.000 0.208 75 L C 1.967 178.684 176.870 -0.256 0.000 1.073 75 L CA 1.515 56.204 54.840 -0.252 0.000 0.745 75 L CB -0.251 41.546 42.059 -0.437 0.000 0.894 75 L HN 0.164 nan 8.230 nan 0.000 0.432 76 F N 0.124 120.072 119.950 -0.002 0.000 2.259 76 F HA -0.178 4.349 4.527 0.001 0.000 0.298 76 F C 2.521 178.348 175.800 0.045 0.000 1.088 76 F CA 1.281 59.300 58.000 0.033 0.000 1.358 76 F CB -0.190 38.932 39.000 0.204 0.000 1.040 76 F HN 0.070 nan 8.300 nan 0.000 0.505 77 K N 1.347 121.878 120.400 0.217 0.000 2.097 77 K HA -0.191 4.130 4.320 0.001 0.000 0.205 77 K C 1.951 178.594 176.600 0.072 0.000 1.050 77 K CA 1.497 57.868 56.287 0.140 0.000 0.938 77 K CB -0.297 32.267 32.500 0.106 0.000 0.718 77 K HN 0.115 nan 8.250 nan 0.000 0.442 78 K N 0.147 120.556 120.400 0.015 0.000 2.057 78 K HA -0.063 4.257 4.320 0.001 0.000 0.206 78 K C 2.011 178.601 176.600 -0.018 0.000 1.050 78 K CA 1.337 57.614 56.287 -0.016 0.000 0.935 78 K CB -0.142 32.320 32.500 -0.062 0.000 0.715 78 K HN 0.159 nan 8.250 nan 0.000 0.439 79 L N 0.553 121.722 121.223 -0.089 0.000 2.083 79 L HA -0.185 4.156 4.340 0.001 0.000 0.209 79 L C 2.704 179.642 176.870 0.115 0.000 1.083 79 L CA 1.357 56.104 54.840 -0.156 0.000 0.752 79 L CB -0.540 41.120 42.059 -0.665 0.000 0.899 79 L HN 0.317 nan 8.230 nan 0.000 0.433 80 S N -0.236 115.585 115.700 0.202 0.000 2.355 80 S HA -0.199 4.272 4.470 0.001 0.000 0.222 80 S C 1.636 176.346 174.600 0.182 0.000 1.031 80 S CA 1.612 59.972 58.200 0.267 0.000 0.993 80 S CB -0.170 63.140 63.200 0.184 0.000 0.859 80 S HN 0.391 nan 8.310 nan 0.000 0.453 81 D N 1.131 121.605 120.400 0.123 0.000 2.117 81 D HA -0.080 4.561 4.640 0.001 0.000 0.197 81 D C 2.069 178.474 176.300 0.175 0.000 0.987 81 D CA 1.208 55.287 54.000 0.132 0.000 0.829 81 D CB -0.429 40.417 40.800 0.077 0.000 0.961 81 D HN 0.643 nan 8.370 nan 0.000 0.460 82 E N 0.593 120.872 120.200 0.132 0.000 2.072 82 E HA -0.089 4.262 4.350 0.001 0.000 0.191 82 E C 2.101 178.802 176.600 0.169 0.000 0.985 82 E CA 0.965 57.432 56.400 0.112 0.000 0.801 82 E CB -0.047 29.696 29.700 0.072 0.000 0.750 82 E HN 0.191 nan 8.360 nan 0.000 0.452 83 A N 1.645 124.619 122.820 0.257 0.000 1.969 83 A HA -0.166 4.155 4.320 0.001 0.000 0.218 83 A C 1.881 179.624 177.584 0.265 0.000 1.169 83 A CA 0.810 53.046 52.037 0.333 0.000 0.635 83 A CB -0.890 18.329 19.000 0.365 0.000 0.810 83 A HN 0.567 nan 8.150 nan 0.000 0.445 84 W N 0.650 121.983 121.300 0.054 0.000 2.379 84 W HA -0.150 4.510 4.660 0.000 0.000 0.307 84 W C 2.368 178.905 176.519 0.028 0.000 1.200 84 W CA 1.793 59.144 57.345 0.011 0.000 1.297 84 W CB -0.391 29.040 29.460 -0.048 0.000 1.140 84 W HN 0.410 nan 8.180 nan 0.000 0.507 85 S N 0.905 116.653 115.700 0.081 0.000 2.382 85 S HA -0.174 4.297 4.470 0.001 0.000 0.228 85 S C 1.874 176.406 174.600 -0.113 0.000 1.027 85 S CA 1.403 59.576 58.200 -0.045 0.000 0.991 85 S CB -0.322 62.903 63.200 0.042 0.000 0.823 85 S HN 0.086 nan 8.310 nan 0.000 0.469 86 K N 0.760 121.108 120.400 -0.086 0.000 2.148 86 K HA 0.022 4.342 4.320 0.001 0.000 0.204 86 K C 2.215 178.712 176.600 -0.172 0.000 1.050 86 K CA 1.348 57.542 56.287 -0.154 0.000 0.942 86 K CB -1.290 31.058 32.500 -0.252 0.000 0.724 86 K HN 0.426 nan 8.250 nan 0.000 0.446 87 T N 2.056 116.508 114.554 -0.170 0.000 2.684 87 T HA -0.085 4.266 4.350 0.001 0.000 0.267 87 T C 2.053 176.647 174.700 -0.176 0.000 1.036 87 T CA 1.204 63.211 62.100 -0.155 0.000 1.148 87 T CB -0.170 68.589 68.868 -0.182 0.000 0.863 87 T HN 0.134 nan 8.240 nan 0.000 0.436 88 I N 0.902 121.304 120.570 -0.280 0.000 2.252 88 I HA -0.146 4.025 4.170 0.001 0.000 0.245 88 I C 2.444 178.515 176.117 -0.076 0.000 1.102 88 I CA 1.331 62.507 61.300 -0.207 0.000 1.385 88 I CB -0.339 37.496 38.000 -0.276 0.000 1.064 88 I HN 0.222 nan 8.210 nan 0.000 0.414 89 D N 1.250 121.625 120.400 -0.042 0.000 2.117 89 D HA -0.175 4.466 4.640 0.001 0.000 0.197 89 D C 2.139 178.533 176.300 0.156 0.000 0.987 89 D CA 1.385 55.422 54.000 0.062 0.000 0.829 89 D CB 0.021 40.868 40.800 0.079 0.000 0.961 89 D HN 0.269 nan 8.370 nan 0.000 0.460 90 I N 0.075 120.739 120.570 0.157 0.000 2.252 90 I HA -0.192 3.978 4.170 0.001 0.000 0.245 90 I C 2.261 178.438 176.117 0.101 0.000 1.102 90 I CA 0.611 62.036 61.300 0.208 0.000 1.385 90 I CB -0.174 37.901 38.000 0.125 0.000 1.064 90 I HN 0.121 nan 8.210 nan 0.000 0.414 91 I N 0.767 121.348 120.570 0.018 0.000 2.208 91 I HA -0.319 3.852 4.170 0.001 0.000 0.245 91 I C 2.447 178.559 176.117 -0.008 0.000 1.097 91 I CA 1.598 62.884 61.300 -0.024 0.000 1.363 91 I CB -0.344 37.636 38.000 -0.034 0.000 1.051 91 I HN 0.170 nan 8.210 nan 0.000 0.413 92 K N -0.602 119.800 120.400 0.002 0.000 2.148 92 K HA -0.224 4.097 4.320 0.001 0.000 0.204 92 K C 2.107 178.669 176.600 -0.063 0.000 1.050 92 K CA 1.338 57.612 56.287 -0.021 0.000 0.942 92 K CB -0.263 32.230 32.500 -0.011 0.000 0.724 92 K HN 0.338 nan 8.250 nan 0.000 0.446 93 H N 0.300 119.295 119.070 -0.125 0.000 2.357 93 H HA -0.038 4.518 4.556 0.001 0.000 0.301 93 H C 1.834 177.040 175.328 -0.202 0.000 1.082 93 H CA 1.198 57.093 56.048 -0.256 0.000 1.342 93 H CB 0.107 29.572 29.762 -0.495 0.000 1.389 93 H HN -0.124 nan 8.280 nan 0.000 0.511 94 V N 0.208 120.121 119.914 -0.002 0.000 2.287 94 V HA -0.316 3.805 4.120 0.001 0.000 0.248 94 V C 2.628 178.679 176.094 -0.071 0.000 1.053 94 V CA 2.373 64.677 62.300 0.007 0.000 1.027 94 V CB -0.870 30.971 31.823 0.030 0.000 0.646 94 V HN 0.799 nan 8.190 nan 0.000 0.447 95 T N -1.893 112.612 114.554 -0.082 0.000 2.942 95 T HA -0.197 4.153 4.350 0.001 0.000 0.265 95 T C 1.832 176.450 174.700 -0.135 0.000 1.062 95 T CA 1.424 63.475 62.100 -0.080 0.000 1.139 95 T CB -0.261 68.578 68.868 -0.050 0.000 0.883 95 T HN 0.472 nan 8.240 nan 0.000 0.468 96 K N 0.868 121.138 120.400 -0.217 0.000 2.097 96 K HA -0.052 4.269 4.320 0.001 0.000 0.206 96 K C 1.990 178.417 176.600 -0.289 0.000 1.049 96 K CA 0.804 56.932 56.287 -0.264 0.000 0.933 96 K CB 0.042 32.300 32.500 -0.404 0.000 0.717 96 K HN 0.067 nan 8.250 nan 0.000 0.442 97 R N -0.370 119.880 120.500 -0.417 0.000 2.325 97 R HA 0.074 4.414 4.340 0.001 0.000 0.214 97 R C 0.801 176.912 176.300 -0.315 0.000 0.961 97 R CA 0.769 56.547 56.100 -0.536 0.000 1.086 97 R CB 0.034 29.648 30.300 -1.142 0.000 1.037 97 R HN 0.575 nan 8.270 nan 0.000 0.493 98 G N 1.131 109.845 108.800 -0.142 0.000 2.141 98 G HA2 -0.269 3.691 3.960 0.001 0.000 0.242 98 G HA3 -0.269 3.691 3.960 0.001 0.000 0.242 98 G C -0.085 174.833 174.900 0.029 0.000 0.982 98 G CA 0.422 45.503 45.100 -0.032 0.000 0.662 98 G HN 0.414 nan 8.290 nan 0.000 0.527 99 D N 0.366 120.796 120.400 0.049 0.000 2.569 99 D HA 0.720 5.361 4.640 0.001 0.000 0.266 99 D C 0.430 176.749 176.300 0.032 0.000 1.164 99 D CA -0.220 53.835 54.000 0.091 0.000 1.071 99 D CB 0.851 41.782 40.800 0.218 0.000 1.183 99 D HN 0.491 nan 8.370 nan 0.000 0.613 100 K N -0.082 120.330 120.400 0.021 0.000 2.422 100 K HA 0.518 4.839 4.320 0.001 0.000 0.251 100 K C -0.848 175.733 176.600 -0.031 0.000 0.933 100 K CA -1.010 55.277 56.287 -0.001 0.000 0.798 100 K CB 1.918 34.423 32.500 0.008 0.000 1.238 100 K HN 0.258 nan 8.250 nan 0.000 0.428 101 M N 3.020 122.579 119.600 -0.068 0.000 2.228 101 M HA 0.208 4.689 4.480 0.001 0.000 0.351 101 M C -0.986 175.198 176.300 -0.194 0.000 1.233 101 M CA 0.052 55.236 55.300 -0.194 0.000 1.129 101 M CB 0.386 32.793 32.600 -0.321 0.000 1.604 101 M HN 0.763 nan 8.290 nan 0.000 0.457 102 N N 4.252 122.811 118.700 -0.235 0.000 2.483 102 N HA 0.245 4.985 4.740 0.001 0.000 0.267 102 N C -0.855 174.540 175.510 -0.192 0.000 0.998 102 N CA -0.360 52.621 53.050 -0.116 0.000 0.918 102 N CB 0.238 38.688 38.487 -0.063 0.000 1.215 102 N HN 0.647 nan 8.380 nan 0.000 0.500 103 F N 0.607 120.548 119.950 -0.015 0.000 2.771 103 F HA 0.107 4.635 4.527 0.002 0.000 0.299 103 F C 1.557 177.322 175.800 -0.057 0.000 1.177 103 F CA 0.298 58.288 58.000 -0.018 0.000 1.450 103 F CB 0.297 39.300 39.000 0.004 0.000 1.114 103 F HN 0.436 nan 8.300 nan 0.000 0.587 104 D N -0.197 120.218 120.400 0.025 0.000 2.462 104 D HA 0.016 4.657 4.640 0.001 0.000 0.221 104 D C 0.251 176.346 176.300 -0.341 0.000 1.173 104 D CA 0.070 54.001 54.000 -0.115 0.000 0.831 104 D CB 0.032 40.808 40.800 -0.039 0.000 1.001 104 D HN 0.077 nan 8.370 nan 0.000 0.499 105 Q N 0.733 120.388 119.800 -0.241 0.000 2.304 105 Q HA 0.093 4.434 4.340 0.001 0.000 0.260 105 Q C -0.727 175.097 176.000 -0.294 0.000 0.965 105 Q CA 0.189 55.858 55.803 -0.223 0.000 0.898 105 Q CB 0.345 29.020 28.738 -0.106 0.000 1.196 105 Q HN 0.152 nan 8.270 nan 0.000 0.402 106 H N 1.339 120.427 119.070 0.029 0.000 2.502 106 H HA 0.363 4.919 4.556 0.001 0.000 0.338 106 H C -0.555 174.791 175.328 0.030 0.000 1.155 106 H CA -0.504 55.561 56.048 0.029 0.000 1.237 106 H CB 1.879 31.655 29.762 0.022 0.000 1.534 106 H HN 0.684 nan 8.280 nan 0.000 0.523 107 S N -0.116 115.682 115.700 0.163 0.000 2.610 107 S HA 0.082 4.552 4.470 0.001 0.000 0.273 107 S C 1.272 175.911 174.600 0.065 0.000 1.274 107 S CA -0.044 58.213 58.200 0.095 0.000 1.023 107 S CB 0.609 63.840 63.200 0.051 0.000 0.962 107 S HN 0.785 nan 8.310 nan 0.000 0.523 108 T N 1.857 116.448 114.554 0.061 0.000 3.057 108 T HA 0.186 4.537 4.350 0.001 0.000 0.254 108 T C 0.984 175.637 174.700 -0.079 0.000 1.094 108 T CA 0.020 62.143 62.100 0.039 0.000 1.088 108 T CB -0.310 68.630 68.868 0.120 0.000 0.934 108 T HN 0.616 nan 8.240 nan 0.000 0.497 109 M N 2.656 122.093 119.600 -0.271 0.000 2.356 109 M HA 0.134 4.615 4.480 0.001 0.000 0.348 109 M C -0.644 175.509 176.300 -0.245 0.000 1.595 109 M CA 0.089 55.074 55.300 -0.525 0.000 1.095 109 M CB 0.084 32.180 32.600 -0.840 0.000 1.963 109 M HN 0.051 nan 8.290 nan 0.000 0.459 110 K N 4.970 125.261 120.400 -0.181 0.000 2.307 110 K HA 0.143 4.464 4.320 0.001 0.000 0.285 110 K C 0.157 176.699 176.600 -0.097 0.000 1.073 110 K CA 0.281 56.507 56.287 -0.103 0.000 0.996 110 K CB -0.368 32.091 32.500 -0.068 0.000 0.994 110 K HN 0.719 nan 8.250 nan 0.000 0.452 111 T N 1.192 115.698 114.554 -0.079 0.000 2.812 111 T HA 0.472 4.823 4.350 0.001 0.000 0.282 111 T C 0.289 174.966 174.700 -0.038 0.000 0.990 111 T CA -0.831 61.234 62.100 -0.060 0.000 0.960 111 T CB 0.660 69.493 68.868 -0.057 0.000 0.948 111 T HN 0.562 nan 8.240 nan 0.000 0.438 112 E N 0.783 120.965 120.200 -0.030 0.000 2.461 112 E HA 0.555 4.906 4.350 0.001 0.000 0.263 112 E C 0.475 177.067 176.600 -0.015 0.000 1.143 112 E CA 0.273 56.660 56.400 -0.022 0.000 0.994 112 E CB -0.204 29.486 29.700 -0.017 0.000 0.973 112 E HN 1.357 nan 8.360 nan 0.000 0.457 113 R N -0.098 120.394 120.500 -0.013 0.000 2.215 113 R HA 0.677 5.018 4.340 0.001 0.000 0.336 113 R C 0.213 176.512 176.300 -0.001 0.000 0.996 113 R CA -0.052 56.045 56.100 -0.006 0.000 0.847 113 R CB -0.129 30.165 30.300 -0.011 0.000 1.127 113 R HN 1.354 nan 8.270 nan 0.000 0.465 114 K N 2.930 123.335 120.400 0.009 0.000 2.640 114 K HA 0.446 4.767 4.320 0.001 0.000 0.245 114 K C -0.717 175.900 176.600 0.027 0.000 0.962 114 K CA -0.845 55.448 56.287 0.009 0.000 0.896 114 K CB 0.689 33.193 32.500 0.005 0.000 1.147 114 K HN 0.767 nan 8.250 nan 0.000 0.445 115 N N 1.233 119.945 118.700 0.020 0.000 2.407 115 N HA 0.016 4.756 4.740 0.001 0.000 0.250 115 N C -0.562 174.985 175.510 0.063 0.000 1.236 115 N CA 0.244 53.319 53.050 0.042 0.000 0.879 115 N CB 0.419 38.917 38.487 0.018 0.000 1.088 115 N HN 0.688 nan 8.380 nan 0.000 0.450 116 Y N 1.143 121.425 120.300 -0.031 0.000 2.350 116 Y HA 0.134 4.685 4.550 0.001 0.000 0.340 116 Y C 0.400 176.268 175.900 -0.054 0.000 1.006 116 Y CA -0.573 57.507 58.100 -0.034 0.000 1.166 116 Y CB 0.536 38.975 38.460 -0.036 0.000 1.168 116 Y HN 0.430 nan 8.280 nan 0.000 0.502 117 T N 2.331 116.733 114.554 -0.254 0.000 2.794 117 T HA 0.623 4.974 4.350 0.001 0.000 0.280 117 T C 0.635 175.148 174.700 -0.312 0.000 0.987 117 T CA -0.340 61.646 62.100 -0.190 0.000 0.993 117 T CB 1.745 70.489 68.868 -0.207 0.000 0.939 117 T HN 0.753 nan 8.240 nan 0.000 0.449 118 A N 2.213 124.928 122.820 -0.175 0.000 2.021 118 A HA 0.231 4.552 4.320 0.001 0.000 0.216 118 A C 0.803 177.997 177.584 -0.650 0.000 1.163 118 A CA 0.181 52.082 52.037 -0.227 0.000 0.676 118 A CB -0.432 18.533 19.000 -0.060 0.000 0.818 118 A HN 0.828 nan 8.150 nan 0.000 0.453 119 E N 2.213 121.939 120.200 -0.791 0.000 1.932 119 E HA 0.308 4.659 4.350 0.001 0.000 0.275 119 E C -0.777 175.370 176.600 -0.756 0.000 1.159 119 E CA 0.005 55.600 56.400 -1.341 0.000 0.905 119 E CB 0.103 29.322 29.700 -0.802 0.000 1.059 119 E HN 0.393 nan 8.360 nan 0.000 0.400 120 N N 1.593 119.913 118.700 -0.634 0.000 2.416 120 N HA 0.175 4.916 4.740 0.001 0.000 0.276 120 N C -0.645 174.879 175.510 0.022 0.000 1.261 120 N CA -0.749 52.146 53.050 -0.257 0.000 0.790 120 N CB 1.222 39.599 38.487 -0.182 0.000 1.554 120 N HN 0.538 nan 8.380 nan 0.000 0.481 121 H N -0.354 118.772 119.070 0.094 0.000 2.597 121 H HA 0.278 4.835 4.556 0.001 0.000 0.370 121 H C 0.047 175.508 175.328 0.222 0.000 1.281 121 H CA -0.118 56.016 56.048 0.143 0.000 1.422 121 H CB 1.208 31.012 29.762 0.071 0.000 1.524 121 H HN 0.399 nan 8.280 nan 0.000 0.607 122 E N 0.166 120.580 120.200 0.357 0.000 2.070 122 E HA -0.183 4.167 4.350 0.001 0.000 0.197 122 E C 2.137 178.937 176.600 0.333 0.000 1.004 122 E CA 1.463 57.939 56.400 0.127 0.000 0.805 122 E CB -0.210 29.355 29.700 -0.226 0.000 0.744 122 E HN 0.538 nan 8.360 nan 0.000 0.451 123 L N 1.254 122.726 121.223 0.415 0.000 2.046 123 L HA -0.169 4.172 4.340 0.001 0.000 0.208 123 L C 1.807 178.826 176.870 0.248 0.000 1.077 123 L CA 1.876 56.906 54.840 0.317 0.000 0.747 123 L CB -0.385 41.835 42.059 0.269 0.000 0.896 123 L HN 0.099 nan 8.230 nan 0.000 0.432 124 E N -0.382 119.887 120.200 0.115 0.000 2.085 124 E HA -0.245 4.106 4.350 0.001 0.000 0.194 124 E C 2.161 178.784 176.600 0.037 0.000 0.994 124 E CA 1.237 57.564 56.400 -0.123 0.000 0.801 124 E CB -0.333 29.034 29.700 -0.556 0.000 0.743 124 E HN 0.672 nan 8.360 nan 0.000 0.453 125 A N 1.095 124.021 122.820 0.176 0.000 1.902 125 A HA -0.157 4.164 4.320 0.001 0.000 0.217 125 A C 2.191 180.058 177.584 0.471 0.000 1.181 125 A CA 1.074 53.331 52.037 0.367 0.000 0.623 125 A CB -0.606 18.779 19.000 0.642 0.000 0.818 125 A HN 0.129 nan 8.150 nan 0.000 0.443 126 L N -0.867 120.592 121.223 0.392 0.000 2.093 126 L HA -0.163 4.178 4.340 0.001 0.000 0.208 126 L C 3.083 180.073 176.870 0.201 0.000 1.085 126 L CA 0.929 55.944 54.840 0.291 0.000 0.755 126 L CB -0.546 41.673 42.059 0.266 0.000 0.904 126 L HN 0.439 nan 8.230 nan 0.000 0.435 127 A N 0.158 123.076 122.820 0.163 0.000 1.902 127 A HA -0.253 4.068 4.320 0.001 0.000 0.217 127 A C 2.314 179.962 177.584 0.107 0.000 1.181 127 A CA 1.991 54.091 52.037 0.104 0.000 0.623 127 A CB -0.368 18.675 19.000 0.071 0.000 0.818 127 A HN 0.207 nan 8.150 nan 0.000 0.443 128 K N 0.053 120.526 120.400 0.121 0.000 2.097 128 K HA 0.084 4.405 4.320 0.001 0.000 0.205 128 K C 1.999 178.758 176.600 0.264 0.000 1.050 128 K CA 1.447 57.806 56.287 0.119 0.000 0.938 128 K CB -0.533 31.956 32.500 -0.018 0.000 0.718 128 K HN 0.325 nan 8.250 nan 0.000 0.442 129 A N 0.588 123.620 122.820 0.353 0.000 1.902 129 A HA -0.125 4.195 4.320 0.001 0.000 0.217 129 A C 2.085 179.786 177.584 0.194 0.000 1.181 129 A CA 1.608 53.867 52.037 0.369 0.000 0.623 129 A CB -0.748 18.370 19.000 0.197 0.000 0.818 129 A HN 0.353 nan 8.150 nan 0.000 0.443 130 L N 0.224 121.521 121.223 0.124 0.000 2.017 130 L HA -0.182 4.159 4.340 0.001 0.000 0.208 130 L C 1.699 178.605 176.870 0.061 0.000 1.073 130 L CA 2.619 57.496 54.840 0.062 0.000 0.745 130 L CB -0.727 41.358 42.059 0.043 0.000 0.894 130 L HN 0.353 nan 8.230 nan 0.000 0.432 131 D N -0.802 119.645 120.400 0.079 0.000 2.123 131 D HA -0.183 4.458 4.640 0.001 0.000 0.196 131 D C 2.175 178.518 176.300 0.072 0.000 0.992 131 D CA 2.102 56.137 54.000 0.058 0.000 0.833 131 D CB -0.426 40.408 40.800 0.057 0.000 0.954 131 D HN 0.594 nan 8.370 nan 0.000 0.455 132 T N -1.260 113.383 114.554 0.149 0.000 2.867 132 T HA -0.113 4.238 4.350 0.001 0.000 0.268 132 T C 1.796 176.559 174.700 0.105 0.000 1.057 132 T CA 0.749 62.945 62.100 0.160 0.000 1.136 132 T CB -0.046 69.001 68.868 0.298 0.000 0.874 132 T HN -0.029 nan 8.240 nan 0.000 0.466 133 Q N 1.240 121.100 119.800 0.100 0.000 2.123 133 Q HA 0.072 4.413 4.340 0.001 0.000 0.199 133 Q C 2.363 178.292 176.000 -0.118 0.000 0.966 133 Q CA 1.121 56.924 55.803 -0.000 0.000 0.845 133 Q CB -0.212 28.529 28.738 0.004 0.000 0.907 133 Q HN 0.622 nan 8.270 nan 0.000 0.439 134 K N 0.767 121.119 120.400 -0.080 0.000 2.097 134 K HA -0.175 4.146 4.320 0.001 0.000 0.206 134 K C 2.016 178.528 176.600 -0.147 0.000 1.049 134 K CA 1.107 57.317 56.287 -0.128 0.000 0.933 134 K CB -0.013 32.440 32.500 -0.079 0.000 0.717 134 K HN 0.268 nan 8.250 nan 0.000 0.442 135 E N 1.255 121.404 120.200 -0.085 0.000 2.072 135 E HA -0.172 4.178 4.350 0.001 0.000 0.191 135 E C 1.997 178.549 176.600 -0.080 0.000 0.985 135 E CA 0.763 57.121 56.400 -0.070 0.000 0.801 135 E CB 0.022 29.707 29.700 -0.026 0.000 0.750 135 E HN 0.208 nan 8.360 nan 0.000 0.452 136 L N 0.461 121.622 121.223 -0.104 0.000 2.083 136 L HA -0.167 4.173 4.340 0.001 0.000 0.209 136 L C 2.675 179.454 176.870 -0.151 0.000 1.083 136 L CA 1.135 55.933 54.840 -0.069 0.000 0.752 136 L CB -0.429 41.527 42.059 -0.171 0.000 0.899 136 L HN 0.235 nan 8.230 nan 0.000 0.433 137 A N -0.212 122.330 122.820 -0.464 0.000 1.898 137 A HA -0.195 4.126 4.320 0.001 0.000 0.216 137 A C 2.152 179.486 177.584 -0.417 0.000 1.181 137 A CA 1.488 53.230 52.037 -0.491 0.000 0.620 137 A CB -0.376 18.323 19.000 -0.502 0.000 0.819 137 A HN 0.435 nan 8.150 nan 0.000 0.442 138 E N -1.034 118.950 120.200 -0.360 0.000 2.208 138 E HA -0.162 4.189 4.350 0.001 0.000 0.193 138 E C 2.198 178.767 176.600 -0.052 0.000 0.988 138 E CA 0.897 57.134 56.400 -0.272 0.000 0.828 138 E CB -0.059 29.540 29.700 -0.168 0.000 0.763 138 E HN 0.461 nan 8.360 nan 0.000 0.478 139 R N 1.254 121.720 120.500 -0.057 0.000 2.092 139 R HA -0.049 4.292 4.340 0.001 0.000 0.231 139 R C 1.991 178.204 176.300 -0.145 0.000 1.119 139 R CA 1.488 57.553 56.100 -0.058 0.000 0.970 139 R CB -0.504 29.776 30.300 -0.034 0.000 0.864 139 R HN 0.123 nan 8.270 nan 0.000 0.440 140 A N -0.250 122.489 122.820 -0.135 0.000 1.933 140 A HA -0.097 4.224 4.320 0.001 0.000 0.218 140 A C 1.904 179.618 177.584 0.216 0.000 1.175 140 A CA 1.249 53.239 52.037 -0.079 0.000 0.628 140 A CB -0.712 18.431 19.000 0.239 0.000 0.814 140 A HN 0.341 nan 8.150 nan 0.000 0.444 141 F N -1.450 118.515 119.950 0.026 0.000 2.134 141 F HA -0.131 4.397 4.527 0.001 0.000 0.299 141 F C 2.193 178.038 175.800 0.075 0.000 1.097 141 F CA 0.744 58.763 58.000 0.032 0.000 1.264 141 F CB -1.347 37.672 39.000 0.032 0.000 1.001 141 F HN 0.470 nan 8.300 nan 0.000 0.479 142 Y N 0.571 120.965 120.300 0.156 0.000 2.145 142 Y HA -0.196 4.355 4.550 0.001 0.000 0.286 142 Y C 2.316 178.229 175.900 0.021 0.000 1.145 142 Y CA 1.575 59.712 58.100 0.061 0.000 1.148 142 Y CB -0.612 37.852 38.460 0.008 0.000 0.981 142 Y HN 0.002 nan 8.280 nan 0.000 0.507 143 I N -0.631 119.926 120.570 -0.022 0.000 2.286 143 I HA -0.336 3.835 4.170 0.001 0.000 0.248 143 I C 2.589 178.650 176.117 -0.094 0.000 1.115 143 I CA 1.623 62.843 61.300 -0.134 0.000 1.392 143 I CB -0.705 37.206 38.000 -0.148 0.000 1.065 143 I HN 0.369 nan 8.210 nan 0.000 0.418 144 H N 1.862 120.874 119.070 -0.096 0.000 2.353 144 H HA -0.182 4.375 4.556 0.001 0.000 0.300 144 H C 2.373 177.635 175.328 -0.110 0.000 1.090 144 H CA 1.855 57.856 56.048 -0.078 0.000 1.327 144 H CB 0.012 29.747 29.762 -0.044 0.000 1.383 144 H HN 0.218 nan 8.280 nan 0.000 0.508 145 R N 0.307 120.842 120.500 0.059 0.000 2.092 145 R HA -0.139 4.202 4.340 0.001 0.000 0.231 145 R C 2.299 178.515 176.300 -0.140 0.000 1.119 145 R CA 1.674 57.761 56.100 -0.023 0.000 0.970 145 R CB -0.019 30.259 30.300 -0.037 0.000 0.864 145 R HN 0.212 nan 8.270 nan 0.000 0.440 146 E N 0.259 120.305 120.200 -0.257 0.000 2.153 146 E HA -0.103 4.247 4.350 0.001 0.000 0.194 146 E C 1.496 177.994 176.600 -0.170 0.000 0.988 146 E CA 1.565 57.806 56.400 -0.264 0.000 0.811 146 E CB -0.076 29.395 29.700 -0.381 0.000 0.746 146 E HN 0.437 nan 8.360 nan 0.000 0.466 147 A N -0.661 122.053 122.820 -0.176 0.000 2.067 147 A HA -0.019 4.302 4.320 0.001 0.000 0.217 147 A C 1.982 179.452 177.584 -0.191 0.000 1.156 147 A CA 1.704 53.637 52.037 -0.174 0.000 0.683 147 A CB -0.247 18.631 19.000 -0.203 0.000 0.808 147 A HN 0.364 nan 8.150 nan 0.000 0.455 148 T N -5.766 108.688 114.554 -0.166 0.000 3.144 148 T HA 0.417 4.768 4.350 0.001 0.000 0.290 148 T C 0.875 175.603 174.700 0.047 0.000 0.966 148 T CA 0.209 62.266 62.100 -0.071 0.000 0.907 148 T CB 0.264 69.034 68.868 -0.163 0.000 1.152 148 T HN 0.384 nan 8.240 nan 0.000 0.532 149 R N -0.221 120.274 120.500 -0.007 0.000 2.880 149 R HA 0.258 4.599 4.340 0.001 0.000 0.156 149 R C 0.851 177.130 176.300 -0.035 0.000 0.884 149 R CA 0.195 56.291 56.100 -0.007 0.000 1.623 149 R CB 0.096 30.394 30.300 -0.003 0.000 1.687 149 R HN 0.052 nan 8.270 nan 0.000 0.538 150 N N 0.424 119.089 118.700 -0.058 0.000 2.331 150 N HA -0.038 4.703 4.740 0.001 0.000 0.180 150 N C 0.026 175.500 175.510 -0.061 0.000 1.019 150 N CA 0.891 53.903 53.050 -0.062 0.000 0.881 150 N CB 0.385 38.818 38.487 -0.090 0.000 0.972 150 N HN -0.019 nan 8.380 nan 0.000 0.435 151 S N 0.024 115.686 115.700 -0.064 0.000 2.498 151 S HA 0.197 4.668 4.470 0.001 0.000 0.317 151 S C 0.833 175.356 174.600 -0.128 0.000 1.090 151 S CA -0.630 57.525 58.200 -0.075 0.000 1.089 151 S CB 1.791 64.971 63.200 -0.034 0.000 0.997 151 S HN -0.002 nan 8.310 nan 0.000 0.470 152 Q N 2.931 122.588 119.800 -0.238 0.000 2.152 152 Q HA -0.142 4.198 4.340 0.001 0.000 0.206 152 Q C 0.881 176.612 176.000 -0.449 0.000 0.985 152 Q CA 2.119 57.695 55.803 -0.379 0.000 0.863 152 Q CB -0.187 28.219 28.738 -0.554 0.000 0.904 152 Q HN 0.854 nan 8.270 nan 0.000 0.422 153 H N -1.324 117.663 119.070 -0.138 0.000 2.551 153 H HA 0.247 4.804 4.556 0.001 0.000 0.271 153 H C -0.459 174.752 175.328 -0.196 0.000 0.984 153 H CA -0.075 55.820 56.048 -0.255 0.000 1.164 153 H CB 0.327 29.758 29.762 -0.552 0.000 1.437 153 H HN 0.143 nan 8.280 nan 0.000 0.550 154 L N 0.984 122.202 121.223 -0.009 0.000 2.349 154 L HA 0.373 4.713 4.340 0.001 0.000 0.278 154 L C -1.314 175.603 176.870 0.079 0.000 0.996 154 L CA -0.803 54.064 54.840 0.045 0.000 0.825 154 L CB 1.530 43.612 42.059 0.038 0.000 1.243 154 L HN -0.007 nan 8.230 nan 0.000 0.412 155 H N 3.499 122.559 119.070 -0.017 0.000 3.172 155 H HA 0.469 5.026 4.556 0.001 0.000 0.322 155 H C -1.721 173.604 175.328 -0.006 0.000 1.003 155 H CA -0.366 55.667 56.048 -0.026 0.000 1.466 155 H CB 0.902 30.651 29.762 -0.021 0.000 1.673 155 H HN 0.650 nan 8.280 nan 0.000 0.512 156 D N 6.782 126.986 120.400 -0.326 0.000 2.404 156 D HA 0.162 4.803 4.640 0.001 0.000 0.267 156 D C -2.014 174.116 176.300 -0.284 0.000 1.194 156 D CA -1.813 52.060 54.000 -0.212 0.000 0.910 156 D CB 1.861 42.627 40.800 -0.057 0.000 1.090 156 D HN 0.403 nan 8.370 nan 0.000 0.511 157 P HA -0.058 nan 4.420 nan 0.000 0.233 157 P C 1.063 178.326 177.300 -0.062 0.000 1.167 157 P CA 0.259 63.230 63.100 -0.216 0.000 0.770 157 P CB 0.825 32.439 31.700 -0.142 0.000 0.837 158 E N 0.582 120.775 120.200 -0.013 0.000 2.046 158 E HA -0.105 4.246 4.350 0.001 0.000 0.190 158 E C 1.928 178.588 176.600 0.100 0.000 0.982 158 E CA 0.870 57.310 56.400 0.067 0.000 0.800 158 E CB -0.278 29.469 29.700 0.078 0.000 0.756 158 E HN 0.084 nan 8.360 nan 0.000 0.449 159 I N 1.344 121.952 120.570 0.064 0.000 2.226 159 I HA -0.202 3.969 4.170 0.001 0.000 0.245 159 I C 2.567 178.721 176.117 0.062 0.000 1.100 159 I CA 1.143 62.507 61.300 0.107 0.000 1.374 159 I CB -1.626 36.430 38.000 0.093 0.000 1.057 159 I HN 0.027 nan 8.210 nan 0.000 0.413 160 A N 0.373 123.144 122.820 -0.081 0.000 1.883 160 A HA -0.290 4.031 4.320 0.001 0.000 0.217 160 A C 2.304 179.924 177.584 0.059 0.000 1.186 160 A CA 2.150 54.076 52.037 -0.184 0.000 0.624 160 A CB -0.732 17.992 19.000 -0.461 0.000 0.822 160 A HN 0.457 nan 8.150 nan 0.000 0.444 161 Q N -1.668 118.175 119.800 0.072 0.000 2.119 161 Q HA -0.195 4.146 4.340 0.001 0.000 0.201 161 Q C 1.832 177.927 176.000 0.160 0.000 0.972 161 Q CA 2.108 57.980 55.803 0.116 0.000 0.847 161 Q CB -0.611 28.187 28.738 0.099 0.000 0.903 161 Q HN 0.706 nan 8.270 nan 0.000 0.433 162 Y N 0.310 120.632 120.300 0.036 0.000 2.145 162 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 162 Y C 1.567 177.541 175.900 0.124 0.000 1.145 162 Y CA 1.849 59.956 58.100 0.011 0.000 1.148 162 Y CB -0.353 37.983 38.460 -0.206 0.000 0.981 162 Y HN 0.179 nan 8.280 nan 0.000 0.507 163 L N -0.051 121.187 121.223 0.024 0.000 2.046 163 L HA -0.203 4.138 4.340 0.001 0.000 0.208 163 L C 2.424 179.374 176.870 0.134 0.000 1.077 163 L CA 1.794 56.673 54.840 0.066 0.000 0.747 163 L CB -0.599 41.532 42.059 0.120 0.000 0.896 163 L HN 0.238 nan 8.230 nan 0.000 0.432 164 E N -0.260 120.024 120.200 0.140 0.000 2.058 164 E HA -0.218 4.132 4.350 0.001 0.000 0.194 164 E C 2.195 178.816 176.600 0.035 0.000 0.997 164 E CA 1.204 57.663 56.400 0.098 0.000 0.801 164 E CB 0.030 29.796 29.700 0.110 0.000 0.746 164 E HN 0.422 nan 8.360 nan 0.000 0.450 165 E N 0.397 120.607 120.200 0.017 0.000 2.076 165 E HA -0.117 4.234 4.350 0.001 0.000 0.190 165 E C 1.870 178.397 176.600 -0.122 0.000 0.979 165 E CA 0.799 57.183 56.400 -0.026 0.000 0.807 165 E CB 0.093 29.802 29.700 0.014 0.000 0.761 165 E HN 0.229 nan 8.360 nan 0.000 0.454 166 E N -0.923 119.143 120.200 -0.223 0.000 2.400 166 E HA 0.067 4.418 4.350 0.001 0.000 0.195 166 E C 1.238 177.329 176.600 -0.849 0.000 1.012 166 E CA 0.330 56.419 56.400 -0.518 0.000 0.875 166 E CB 0.190 29.466 29.700 -0.705 0.000 0.859 166 E HN 0.225 nan 8.360 nan 0.000 0.498 167 F N -0.753 119.017 119.950 -0.300 0.000 2.347 167 F HA 0.249 4.777 4.527 0.001 0.000 0.266 167 F C 2.047 177.496 175.800 -0.585 0.000 0.884 167 F CA -0.310 57.432 58.000 -0.430 0.000 1.123 167 F CB -0.276 38.602 39.000 -0.203 0.000 1.098 167 F HN -0.177 nan 8.300 nan 0.000 0.803 168 I N 0.954 121.519 120.570 -0.007 0.000 2.163 168 I HA -0.290 3.881 4.170 0.001 0.000 0.243 168 I C 2.065 178.216 176.117 0.057 0.000 1.085 168 I CA 1.787 63.152 61.300 0.109 0.000 1.347 168 I CB -0.424 37.698 38.000 0.202 0.000 1.044 168 I HN 0.260 nan 8.210 nan 0.000 0.408 169 E N 0.657 120.855 120.200 -0.004 0.000 2.051 169 E HA -0.236 4.115 4.350 0.001 0.000 0.192 169 E C 1.688 178.281 176.600 -0.012 0.000 0.991 169 E CA 1.463 57.862 56.400 -0.001 0.000 0.799 169 E CB -0.184 29.501 29.700 -0.024 0.000 0.748 169 E HN 0.505 nan 8.360 nan 0.000 0.449 170 D N -0.104 120.251 120.400 -0.075 0.000 2.224 170 D HA -0.089 4.551 4.640 0.001 0.000 0.205 170 D C 1.711 178.034 176.300 0.038 0.000 0.965 170 D CA 0.838 54.806 54.000 -0.053 0.000 0.852 170 D CB -0.275 40.460 40.800 -0.108 0.000 0.947 170 D HN 0.394 nan 8.370 nan 0.000 0.494 171 H N 0.708 119.808 119.070 0.050 0.000 2.352 171 H HA -0.075 4.482 4.556 0.001 0.000 0.299 171 H C 2.161 177.496 175.328 0.012 0.000 1.097 171 H CA 1.064 57.139 56.048 0.045 0.000 1.311 171 H CB 0.224 30.025 29.762 0.065 0.000 1.377 171 H HN 0.102 nan 8.280 nan 0.000 0.504 172 A N 1.151 124.061 122.820 0.151 0.000 1.908 172 A HA -0.192 4.128 4.320 0.001 0.000 0.218 172 A C 2.155 179.761 177.584 0.037 0.000 1.181 172 A CA 1.595 53.681 52.037 0.081 0.000 0.627 172 A CB -0.135 18.913 19.000 0.079 0.000 0.818 172 A HN 0.340 nan 8.150 nan 0.000 0.445 173 E N 0.230 120.447 120.200 0.028 0.000 2.047 173 E HA -0.159 4.192 4.350 0.001 0.000 0.191 173 E C 1.982 178.568 176.600 -0.023 0.000 0.987 173 E CA 1.280 57.678 56.400 -0.004 0.000 0.799 173 E CB -0.339 29.354 29.700 -0.012 0.000 0.752 173 E HN 0.654 nan 8.360 nan 0.000 0.449 174 K N 0.412 120.810 120.400 -0.003 0.000 2.057 174 K HA -0.051 4.270 4.320 0.001 0.000 0.207 174 K C 2.340 178.908 176.600 -0.053 0.000 1.049 174 K CA 0.874 57.143 56.287 -0.030 0.000 0.931 174 K CB -0.153 32.354 32.500 0.012 0.000 0.714 174 K HN 0.081 nan 8.250 nan 0.000 0.440 175 I N 0.610 121.166 120.570 -0.024 0.000 2.252 175 I HA -0.249 3.921 4.170 0.001 0.000 0.245 175 I C 2.530 178.612 176.117 -0.058 0.000 1.102 175 I CA 0.873 62.149 61.300 -0.040 0.000 1.385 175 I CB -0.095 37.887 38.000 -0.030 0.000 1.064 175 I HN 0.062 nan 8.210 nan 0.000 0.414 176 R N 0.948 121.417 120.500 -0.051 0.000 2.081 176 R HA -0.131 4.210 4.340 0.001 0.000 0.235 176 R C 2.121 178.351 176.300 -0.116 0.000 1.131 176 R CA 2.161 58.224 56.100 -0.061 0.000 0.960 176 R CB -1.073 29.204 30.300 -0.039 0.000 0.856 176 R HN 0.202 nan 8.270 nan 0.000 0.436 177 T N 1.118 115.578 114.554 -0.156 0.000 2.708 177 T HA -0.074 4.277 4.350 0.001 0.000 0.266 177 T C 1.737 176.124 174.700 -0.521 0.000 1.037 177 T CA 1.646 63.564 62.100 -0.303 0.000 1.146 177 T CB -0.210 68.502 68.868 -0.260 0.000 0.865 177 T HN 0.149 nan 8.240 nan 0.000 0.435 178 L N 0.675 121.708 121.223 -0.316 0.000 2.093 178 L HA -0.054 4.287 4.340 0.001 0.000 0.208 178 L C 3.024 179.829 176.870 -0.108 0.000 1.085 178 L CA 1.086 55.802 54.840 -0.206 0.000 0.755 178 L CB -0.642 41.367 42.059 -0.083 0.000 0.904 178 L HN 0.241 nan 8.230 nan 0.000 0.435 179 A N 0.329 123.092 122.820 -0.095 0.000 1.902 179 A HA -0.124 4.197 4.320 0.001 0.000 0.217 179 A C 2.407 179.962 177.584 -0.049 0.000 1.181 179 A CA 1.703 53.711 52.037 -0.050 0.000 0.623 179 A CB -1.215 17.759 19.000 -0.044 0.000 0.818 179 A HN 0.437 nan 8.150 nan 0.000 0.443 180 G N -1.217 107.530 108.800 -0.088 0.000 2.418 180 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 180 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 180 G C 1.446 176.379 174.900 0.054 0.000 1.158 180 G CA 1.167 46.242 45.100 -0.043 0.000 0.771 180 G HN 0.622 nan 8.290 nan 0.000 0.545 181 H N 0.914 120.021 119.070 0.060 0.000 2.353 181 H HA -0.099 4.457 4.556 0.001 0.000 0.300 181 H C 2.997 178.273 175.328 -0.086 0.000 1.090 181 H CA 1.817 57.926 56.048 0.100 0.000 1.327 181 H CB -0.996 28.886 29.762 0.200 0.000 1.383 181 H HN 0.511 nan 8.280 nan 0.000 0.508 182 T N -1.941 112.658 114.554 0.075 0.000 2.867 182 T HA -0.087 4.264 4.350 0.001 0.000 0.268 182 T C 2.309 176.964 174.700 -0.076 0.000 1.057 182 T CA 1.406 63.507 62.100 0.002 0.000 1.136 182 T CB -0.408 68.475 68.868 0.026 0.000 0.874 182 T HN 0.155 nan 8.240 nan 0.000 0.466 183 S N 1.698 117.352 115.700 -0.078 0.000 2.368 183 S HA -0.096 4.374 4.470 0.001 0.000 0.225 183 S C 1.837 176.295 174.600 -0.237 0.000 1.030 183 S CA 1.264 59.393 58.200 -0.119 0.000 0.999 183 S CB -0.540 62.608 63.200 -0.086 0.000 0.844 183 S HN 0.556 nan 8.310 nan 0.000 0.459 184 D N 1.618 121.838 120.400 -0.300 0.000 2.097 184 D HA -0.040 4.601 4.640 0.001 0.000 0.195 184 D C 1.932 177.615 176.300 -1.028 0.000 0.989 184 D CA 0.781 54.403 54.000 -0.630 0.000 0.827 184 D CB -0.358 40.151 40.800 -0.484 0.000 0.966 184 D HN 0.279 nan 8.370 nan 0.000 0.456 185 L N 0.650 121.482 121.223 -0.652 0.000 2.056 185 L HA -0.147 4.194 4.340 0.001 0.000 0.207 185 L C 2.477 179.217 176.870 -0.217 0.000 1.078 185 L CA 1.037 55.654 54.840 -0.370 0.000 0.749 185 L CB -0.523 41.439 42.059 -0.161 0.000 0.901 185 L HN 0.084 nan 8.230 nan 0.000 0.433 186 K N 1.039 121.322 120.400 -0.195 0.000 2.063 186 K HA -0.221 4.100 4.320 0.001 0.000 0.208 186 K C 2.074 178.600 176.600 -0.122 0.000 1.048 186 K CA 1.569 57.788 56.287 -0.113 0.000 0.928 186 K CB 0.066 32.510 32.500 -0.092 0.000 0.713 186 K HN 0.230 nan 8.250 nan 0.000 0.442 187 K N -0.249 120.018 120.400 -0.222 0.000 2.097 187 K HA -0.088 4.233 4.320 0.001 0.000 0.205 187 K C 2.034 178.612 176.600 -0.037 0.000 1.050 187 K CA 1.611 57.800 56.287 -0.163 0.000 0.938 187 K CB -0.191 32.172 32.500 -0.229 0.000 0.718 187 K HN 0.193 nan 8.250 nan 0.000 0.442 188 F N 0.937 120.857 119.950 -0.051 0.000 2.171 188 F HA -0.177 4.351 4.527 0.001 0.000 0.300 188 F C 2.170 177.946 175.800 -0.040 0.000 1.090 188 F CA 0.466 58.442 58.000 -0.039 0.000 1.293 188 F CB -0.212 38.758 39.000 -0.049 0.000 1.013 188 F HN -0.046 nan 8.300 nan 0.000 0.486 189 I N -0.081 120.566 120.570 0.129 0.000 2.406 189 I HA -0.211 3.960 4.170 0.001 0.000 0.249 189 I C 2.533 178.653 176.117 0.006 0.000 1.122 189 I CA 1.738 63.065 61.300 0.045 0.000 1.431 189 I CB -0.452 37.552 38.000 0.006 0.000 1.087 189 I HN 0.207 nan 8.210 nan 0.000 0.424 190 T N -1.360 113.194 114.554 -0.001 0.000 3.010 190 T HA 0.292 4.643 4.350 0.001 0.000 0.252 190 T C 1.066 175.755 174.700 -0.018 0.000 1.047 190 T CA 0.171 62.260 62.100 -0.019 0.000 1.140 190 T CB -0.261 68.592 68.868 -0.025 0.000 0.885 190 T HN 0.155 nan 8.240 nan 0.000 0.464 191 A N 2.229 125.054 122.820 0.007 0.000 2.462 191 A HA 0.390 4.711 4.320 0.001 0.000 0.243 191 A C 0.687 178.274 177.584 0.005 0.000 1.076 191 A CA -0.291 51.754 52.037 0.014 0.000 0.773 191 A CB -0.527 18.499 19.000 0.043 0.000 1.010 191 A HN 0.567 nan 8.150 nan 0.000 0.493 192 N N 1.790 120.490 118.700 0.001 0.000 2.714 192 N HA -0.199 4.542 4.740 0.001 0.000 0.252 192 N C -0.218 175.213 175.510 -0.132 0.000 1.014 192 N CA 1.095 54.146 53.050 0.002 0.000 0.735 192 N CB -1.027 37.503 38.487 0.072 0.000 0.924 192 N HN 0.810 nan 8.380 nan 0.000 0.540 193 N N -1.774 116.823 118.700 -0.171 0.000 2.708 193 N HA -0.234 4.507 4.740 0.001 0.000 0.251 193 N C 1.025 176.330 175.510 -0.341 0.000 1.123 193 N CA 1.738 54.607 53.050 -0.302 0.000 0.739 193 N CB -1.485 36.711 38.487 -0.485 0.000 1.113 193 N HN 0.899 nan 8.380 nan 0.000 0.561 194 G N -0.669 108.031 108.800 -0.167 0.000 2.168 194 G HA2 -0.380 3.580 3.960 0.001 0.000 0.257 194 G HA3 -0.380 3.580 3.960 0.001 0.000 0.257 194 G C 0.782 175.660 174.900 -0.037 0.000 0.997 194 G CA 0.792 45.846 45.100 -0.077 0.000 0.708 194 G HN 0.614 nan 8.290 nan 0.000 0.520 195 H N 0.079 119.159 119.070 0.016 0.000 2.456 195 H HA -0.018 4.539 4.556 0.001 0.000 0.296 195 H C 1.751 177.078 175.328 -0.001 0.000 1.079 195 H CA 1.516 57.567 56.048 0.006 0.000 1.322 195 H CB 0.155 29.921 29.762 0.006 0.000 1.388 195 H HN 0.428 nan 8.280 nan 0.000 0.538 196 D N 0.009 120.480 120.400 0.118 0.000 2.328 196 D HA -0.020 4.620 4.640 0.001 0.000 0.221 196 D C 2.084 178.375 176.300 -0.016 0.000 1.072 196 D CA -0.147 53.878 54.000 0.041 0.000 0.850 196 D CB -0.082 40.731 40.800 0.021 0.000 0.922 196 D HN 0.129 nan 8.370 nan 0.000 0.516 197 L N 1.368 122.599 121.223 0.013 0.000 1.997 197 L HA -0.274 4.067 4.340 0.001 0.000 0.216 197 L C 2.260 179.112 176.870 -0.031 0.000 1.074 197 L CA 2.136 56.971 54.840 -0.007 0.000 0.763 197 L CB -0.962 41.108 42.059 0.019 0.000 0.890 197 L HN 0.096 nan 8.230 nan 0.000 0.434 198 S N -1.279 114.416 115.700 -0.008 0.000 2.368 198 S HA -0.203 4.268 4.470 0.001 0.000 0.225 198 S C 2.030 176.638 174.600 0.013 0.000 1.030 198 S CA 1.294 59.495 58.200 0.001 0.000 0.999 198 S CB -1.057 62.142 63.200 -0.003 0.000 0.844 198 S HN 0.385 nan 8.310 nan 0.000 0.459 199 L N 2.002 123.223 121.223 -0.004 0.000 2.093 199 L HA 0.269 4.610 4.340 0.001 0.000 0.208 199 L C 2.665 179.525 176.870 -0.016 0.000 1.085 199 L CA 1.528 56.387 54.840 0.032 0.000 0.755 199 L CB -1.207 40.859 42.059 0.012 0.000 0.904 199 L HN 0.374 nan 8.230 nan 0.000 0.435 200 A N -0.582 122.116 122.820 -0.202 0.000 1.930 200 A HA -0.142 4.179 4.320 0.001 0.000 0.217 200 A C 2.242 179.626 177.584 -0.334 0.000 1.175 200 A CA 1.815 53.513 52.037 -0.565 0.000 0.627 200 A CB -0.816 17.436 19.000 -1.248 0.000 0.815 200 A HN 0.481 nan 8.150 nan 0.000 0.443 201 L N -1.967 119.205 121.223 -0.086 0.000 2.083 201 L HA -0.190 4.151 4.340 0.001 0.000 0.209 201 L C 2.602 179.623 176.870 0.253 0.000 1.083 201 L CA 1.701 56.628 54.840 0.145 0.000 0.752 201 L CB -0.620 41.510 42.059 0.117 0.000 0.899 201 L HN 0.615 nan 8.230 nan 0.000 0.433 202 Y N 0.340 120.674 120.300 0.058 0.000 2.163 202 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 202 Y C 2.369 178.320 175.900 0.085 0.000 1.136 202 Y CA 1.510 59.654 58.100 0.072 0.000 1.147 202 Y CB -0.499 37.977 38.460 0.026 0.000 0.987 202 Y HN -0.170 nan 8.280 nan 0.000 0.509 203 V N 0.087 119.952 119.914 -0.080 0.000 2.343 203 V HA -0.285 3.836 4.120 0.001 0.000 0.247 203 V C 2.237 178.318 176.094 -0.022 0.000 1.051 203 V CA 2.103 64.305 62.300 -0.164 0.000 1.036 203 V CB -1.035 30.739 31.823 -0.080 0.000 0.654 203 V HN 0.489 nan 8.190 nan 0.000 0.451 204 F N 1.456 121.392 119.950 -0.022 0.000 2.134 204 F HA -0.189 4.338 4.527 0.001 0.000 0.299 204 F C 2.176 178.040 175.800 0.106 0.000 1.097 204 F CA 2.140 60.212 58.000 0.120 0.000 1.264 204 F CB -0.349 38.812 39.000 0.268 0.000 1.001 204 F HN 0.305 nan 8.300 nan 0.000 0.479 205 D N -0.377 120.150 120.400 0.211 0.000 2.144 205 D HA -0.189 4.452 4.640 0.001 0.000 0.199 205 D C 2.036 178.277 176.300 -0.100 0.000 0.984 205 D CA 1.408 55.479 54.000 0.118 0.000 0.834 205 D CB -0.063 40.922 40.800 0.308 0.000 0.955 205 D HN 0.229 nan 8.370 nan 0.000 0.465 206 E N -0.528 119.577 120.200 -0.158 0.000 2.106 206 E HA -0.201 4.150 4.350 0.001 0.000 0.192 206 E C 1.878 178.382 176.600 -0.161 0.000 0.984 206 E CA 0.619 56.904 56.400 -0.192 0.000 0.806 206 E CB -0.523 28.997 29.700 -0.300 0.000 0.750 206 E HN 0.546 nan 8.360 nan 0.000 0.458 207 Y N 1.544 121.660 120.300 -0.305 0.000 2.181 207 Y HA -0.159 4.392 4.550 0.001 0.000 0.288 207 Y C 2.157 177.819 175.900 -0.398 0.000 1.146 207 Y CA 1.283 59.185 58.100 -0.330 0.000 1.164 207 Y CB -0.403 37.825 38.460 -0.386 0.000 0.982 207 Y HN -0.073 nan 8.280 nan 0.000 0.515 208 L N 0.010 120.854 121.223 -0.631 0.000 2.083 208 L HA -0.267 4.073 4.340 0.001 0.000 0.209 208 L C 2.486 179.086 176.870 -0.450 0.000 1.083 208 L CA 1.639 56.066 54.840 -0.689 0.000 0.752 208 L CB -0.664 40.970 42.059 -0.709 0.000 0.899 208 L HN 0.320 nan 8.230 nan 0.000 0.433 209 Q N -0.002 119.613 119.800 -0.308 0.000 2.181 209 Q HA -0.217 4.124 4.340 0.001 0.000 0.205 209 Q C 2.032 177.907 176.000 -0.209 0.000 0.980 209 Q CA 1.374 57.057 55.803 -0.201 0.000 0.862 209 Q CB 0.011 28.673 28.738 -0.126 0.000 0.905 209 Q HN 0.491 nan 8.270 nan 0.000 0.429 210 K N -0.532 119.710 120.400 -0.263 0.000 2.314 210 K HA -0.012 4.309 4.320 0.001 0.000 0.198 210 K C 1.877 178.308 176.600 -0.281 0.000 1.045 210 K CA 1.465 57.615 56.287 -0.228 0.000 0.988 210 K CB 0.396 32.783 32.500 -0.189 0.000 0.783 210 K HN 0.260 nan 8.250 nan 0.000 0.484 211 T N -2.621 111.673 114.554 -0.433 0.000 2.971 211 T HA 0.168 4.519 4.350 0.001 0.000 0.252 211 T C 1.045 175.564 174.700 -0.301 0.000 1.022 211 T CA -0.356 61.499 62.100 -0.408 0.000 0.980 211 T CB -0.009 68.461 68.868 -0.663 0.000 1.044 211 T HN -0.235 nan 8.240 nan 0.000 0.501 212 V N 0.000 119.734 119.914 -0.300 0.000 2.409 212 V HA 0.000 4.121 4.120 0.001 0.000 0.244 212 V CA 0.000 62.170 62.300 -0.216 0.000 1.235 212 V CB 0.000 31.690 31.823 -0.221 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556