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 1t60_1_S DATA FIRST_RESID 4 DATA SEQUENCE HGFLVTRHSQ TTDDPQcPPG TKILYHGYSL LYVQGNERAH GQDLGTAGSc DATA SEQUENCE LRKFSTMPFL FcNINNVcNF ASRNDYSYWL STPEPMPMSM APITGENIRP DATA SEQUENCE FISRcAVcEA PAMVMAVHSQ TIQIPQcPTG WSSLWIGYSF VMHTSAGAEG DATA SEQUENCE SGQALASPGS cLEEFRSAPF IEcHGRGTcN YYANAYSFWL ATIERSEMFK DATA SEQUENCE KPTPSTLKAG ELRTHVSRcQ VcMRR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.196 175.328 -0.221 0.000 0.993 4 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 4 H CB 0.000 29.859 29.762 0.161 0.000 1.292 5 G N 0.334 108.846 108.800 -0.478 0.000 2.309 5 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.183 5 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.183 5 G C -0.848 173.849 174.900 -0.338 0.000 1.063 5 G CA -0.146 44.674 45.100 -0.466 0.000 0.768 5 G HN 0.405 nan 8.290 nan 0.000 0.490 6 F N -0.239 119.682 119.950 -0.047 0.000 2.389 6 F HA 0.741 5.268 4.527 -0.000 0.000 0.337 6 F C 1.133 176.927 175.800 -0.009 0.000 1.112 6 F CA -0.349 57.647 58.000 -0.007 0.000 1.192 6 F CB 0.952 39.962 39.000 0.016 0.000 1.185 6 F HN 0.042 nan 8.300 nan 0.000 0.552 7 L N 2.658 123.983 121.223 0.171 0.000 2.354 7 L HA 0.816 5.156 4.340 -0.000 0.000 0.264 7 L C -1.066 175.874 176.870 0.118 0.000 1.008 7 L CA -1.160 53.739 54.840 0.098 0.000 0.819 7 L CB 2.217 44.302 42.059 0.042 0.000 1.339 7 L HN 0.375 nan 8.230 nan 0.000 0.420 8 V N 0.567 120.534 119.914 0.089 0.000 2.733 8 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 8 V C -0.726 175.429 176.094 0.102 0.000 1.084 8 V CA 0.054 62.428 62.300 0.125 0.000 0.905 8 V CB 2.523 34.432 31.823 0.143 0.000 1.010 8 V HN 0.823 nan 8.190 nan 0.000 0.424 9 T N 6.873 121.503 114.554 0.126 0.000 2.859 9 T HA 0.598 4.948 4.350 -0.000 0.000 0.281 9 T C -0.520 174.191 174.700 0.018 0.000 1.005 9 T CA -0.405 61.691 62.100 -0.008 0.000 1.025 9 T CB 1.253 70.094 68.868 -0.045 0.000 0.977 9 T HN 0.781 nan 8.240 nan 0.000 0.458 10 R N 1.506 121.871 120.500 -0.224 0.000 2.599 10 R HA 0.373 4.713 4.340 -0.000 0.000 0.295 10 R C -1.115 174.895 176.300 -0.483 0.000 0.963 10 R CA -0.679 55.199 56.100 -0.370 0.000 0.883 10 R CB 0.814 30.879 30.300 -0.391 0.000 1.171 10 R HN 0.690 nan 8.270 nan 0.000 0.450 11 H N 1.996 120.978 119.070 -0.147 0.000 2.511 11 H HA 0.112 4.668 4.556 -0.000 0.000 0.328 11 H C 0.688 175.964 175.328 -0.087 0.000 1.044 11 H CA -0.202 55.819 56.048 -0.044 0.000 1.212 11 H CB 2.349 32.136 29.762 0.041 0.000 1.428 11 H HN 0.790 nan 8.280 nan 0.000 0.483 12 S N 2.281 118.008 115.700 0.045 0.000 2.428 12 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 12 S C 0.791 175.415 174.600 0.040 0.000 1.014 12 S CA 0.540 58.744 58.200 0.007 0.000 0.957 12 S CB 0.058 63.262 63.200 0.006 0.000 0.784 12 S HN 0.772 nan 8.310 nan 0.000 0.499 13 Q N 0.932 120.787 119.800 0.093 0.000 2.481 13 Q HA -0.159 4.181 4.340 -0.000 0.000 0.258 13 Q C 0.054 176.091 176.000 0.060 0.000 0.961 13 Q CA 1.019 56.875 55.803 0.088 0.000 1.121 13 Q CB -2.520 26.259 28.738 0.068 0.000 1.503 13 Q HN 0.944 nan 8.270 nan 0.000 0.544 14 T N -6.339 108.245 114.554 0.049 0.000 2.778 14 T HA 0.455 4.805 4.350 -0.000 0.000 0.293 14 T C 0.896 175.607 174.700 0.019 0.000 1.144 14 T CA -0.188 61.923 62.100 0.019 0.000 1.010 14 T CB 1.471 70.339 68.868 -0.001 0.000 1.325 14 T HN 0.096 nan 8.240 nan 0.000 0.515 15 T N -1.734 112.816 114.554 -0.008 0.000 3.148 15 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 15 T C -0.036 174.649 174.700 -0.025 0.000 1.134 15 T CA 0.120 62.214 62.100 -0.010 0.000 1.051 15 T CB -0.440 68.408 68.868 -0.033 0.000 0.959 15 T HN 0.587 nan 8.240 nan 0.000 0.525 16 D N 2.380 122.764 120.400 -0.028 0.000 2.210 16 D HA 0.290 4.930 4.640 -0.000 0.000 0.249 16 D C -0.492 175.779 176.300 -0.048 0.000 1.062 16 D CA -0.466 53.507 54.000 -0.045 0.000 0.891 16 D CB 1.121 41.898 40.800 -0.038 0.000 1.186 16 D HN 0.159 nan 8.370 nan 0.000 0.432 17 D N 2.252 122.597 120.400 -0.091 0.000 2.455 17 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 17 D C -1.856 174.440 176.300 -0.007 0.000 1.138 17 D CA -0.673 53.276 54.000 -0.084 0.000 0.877 17 D CB 0.461 41.048 40.800 -0.356 0.000 1.187 17 D HN 0.107 nan 8.370 nan 0.000 0.451 18 P HA 0.156 nan 4.420 nan 0.000 0.278 18 P C -0.626 176.711 177.300 0.062 0.000 1.258 18 P CA -0.700 62.404 63.100 0.007 0.000 0.811 18 P CB 0.958 32.621 31.700 -0.062 0.000 1.063 19 Q N 0.163 119.977 119.800 0.024 0.000 2.245 19 Q HA 0.300 4.639 4.340 -0.000 0.000 0.256 19 Q C -0.375 175.644 176.000 0.030 0.000 0.942 19 Q CA -0.509 55.326 55.803 0.052 0.000 0.896 19 Q CB 0.900 29.663 28.738 0.041 0.000 1.272 19 Q HN 0.439 nan 8.270 nan 0.000 0.442 20 c N 4.127 122.748 118.600 0.036 0.000 2.653 20 c HA 0.254 4.824 4.570 -0.000 0.000 0.421 20 c C -1.708 172.431 174.090 0.082 0.000 1.334 20 c CA -0.704 55.650 56.329 0.042 0.000 1.885 20 c CB -0.513 42.008 42.510 0.017 0.000 2.645 20 c HN 0.602 nan 8.230 nan 0.000 0.601 21 P HA 0.206 nan 4.420 nan 0.000 0.269 21 P C -2.524 174.837 177.300 0.101 0.000 1.215 21 P CA -0.749 62.445 63.100 0.157 0.000 0.780 21 P CB -0.142 31.709 31.700 0.252 0.000 0.898 22 P HA 0.100 nan 4.420 nan 0.000 0.265 22 P C 0.896 178.225 177.300 0.049 0.000 1.193 22 P CA 1.212 64.346 63.100 0.057 0.000 0.765 22 P CB 0.150 31.880 31.700 0.050 0.000 0.823 23 G N 1.229 110.052 108.800 0.038 0.000 2.195 23 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.224 23 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.224 23 G C 0.204 175.125 174.900 0.035 0.000 0.990 23 G CA 0.227 45.344 45.100 0.027 0.000 0.639 23 G HN 0.855 nan 8.290 nan 0.000 0.514 24 T N -1.617 112.965 114.554 0.046 0.000 2.916 24 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 24 T C -0.642 174.081 174.700 0.038 0.000 1.064 24 T CA 0.040 62.169 62.100 0.048 0.000 1.011 24 T CB 2.495 71.400 68.868 0.062 0.000 1.152 24 T HN 1.000 nan 8.240 nan 0.000 0.510 25 K N 1.132 121.549 120.400 0.028 0.000 2.371 25 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 25 K C -0.847 175.745 176.600 -0.014 0.000 0.934 25 K CA -1.161 55.135 56.287 0.016 0.000 0.798 25 K CB 1.783 34.297 32.500 0.024 0.000 1.204 25 K HN 0.516 nan 8.250 nan 0.000 0.427 26 I N 3.129 123.683 120.570 -0.026 0.000 2.752 26 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 26 I C 0.085 176.162 176.117 -0.067 0.000 1.188 26 I CA -0.190 61.057 61.300 -0.087 0.000 1.427 26 I CB 0.305 38.264 38.000 -0.069 0.000 1.365 26 I HN 0.856 nan 8.210 nan 0.000 0.585 27 L N 6.671 127.819 121.223 -0.125 0.000 2.526 27 L HA 0.269 4.609 4.340 -0.000 0.000 0.210 27 L C -0.804 176.115 176.870 0.082 0.000 1.048 27 L CA -0.257 54.570 54.840 -0.022 0.000 0.852 27 L CB 0.032 42.074 42.059 -0.028 0.000 1.128 27 L HN 0.750 nan 8.230 nan 0.000 0.482 28 Y N -2.792 117.441 120.300 -0.112 0.000 2.687 28 Y HA 0.517 5.067 4.550 -0.000 0.000 0.338 28 Y C -1.259 174.518 175.900 -0.206 0.000 1.189 28 Y CA -1.691 56.362 58.100 -0.079 0.000 1.097 28 Y CB 0.419 38.878 38.460 -0.001 0.000 1.342 28 Y HN -0.072 nan 8.280 nan 0.000 0.461 29 H N 0.368 119.571 119.070 0.222 0.000 2.651 29 H HA 0.929 5.485 4.556 -0.000 0.000 0.353 29 H C 0.274 175.722 175.328 0.201 0.000 1.178 29 H CA -0.000 56.100 56.048 0.086 0.000 1.224 29 H CB 2.044 31.803 29.762 -0.004 0.000 1.702 29 H HN 1.105 nan 8.280 nan 0.000 0.550 30 G N -0.609 108.300 108.800 0.182 0.000 2.500 30 G HA2 0.271 4.231 3.960 -0.000 0.000 0.299 30 G HA3 0.271 4.231 3.960 -0.000 0.000 0.299 30 G C -1.949 172.894 174.900 -0.095 0.000 1.242 30 G CA -0.703 44.461 45.100 0.107 0.000 0.859 30 G HN 0.388 nan 8.290 nan 0.000 0.481 31 Y N 0.445 120.974 120.300 0.382 0.000 2.387 31 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 31 Y C 0.699 176.965 175.900 0.610 0.000 1.067 31 Y CA -0.524 57.842 58.100 0.443 0.000 1.114 31 Y CB 2.362 41.074 38.460 0.421 0.000 1.208 31 Y HN 0.274 nan 8.280 nan 0.000 0.458 32 S N 3.776 119.917 115.700 0.735 0.000 2.498 32 S HA 0.146 4.616 4.470 -0.000 0.000 0.314 32 S C -0.529 174.399 174.600 0.547 0.000 1.141 32 S CA -0.378 58.196 58.200 0.624 0.000 1.087 32 S CB -0.560 62.932 63.200 0.486 0.000 1.178 32 S HN 0.414 nan 8.310 nan 0.000 0.533 33 L N 5.067 126.449 121.223 0.266 0.000 2.281 33 L HA 0.377 4.717 4.340 -0.000 0.000 0.285 33 L C 0.558 177.341 176.870 -0.144 0.000 1.074 33 L CA 0.015 54.686 54.840 -0.283 0.000 0.817 33 L CB 0.794 42.597 42.059 -0.426 0.000 1.168 33 L HN 0.529 nan 8.230 nan 0.000 0.434 34 L N 6.217 127.334 121.223 -0.176 0.000 2.189 34 L HA 0.316 4.656 4.340 -0.000 0.000 0.199 34 L C -0.419 176.472 176.870 0.035 0.000 1.074 34 L CA 0.960 55.759 54.840 -0.068 0.000 0.783 34 L CB -0.101 41.895 42.059 -0.103 0.000 0.955 34 L HN 0.780 nan 8.230 nan 0.000 0.460 35 Y N -2.793 117.370 120.300 -0.228 0.000 2.779 35 Y HA 0.551 5.101 4.550 -0.000 0.000 0.340 35 Y C -1.154 174.719 175.900 -0.044 0.000 1.252 35 Y CA -1.529 56.465 58.100 -0.176 0.000 1.072 35 Y CB 0.183 38.540 38.460 -0.172 0.000 1.343 35 Y HN -0.093 nan 8.280 nan 0.000 0.450 36 V N -0.602 119.330 119.914 0.029 0.000 3.126 36 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 36 V C -1.274 174.886 176.094 0.110 0.000 1.138 36 V CA -0.967 61.343 62.300 0.016 0.000 1.034 36 V CB 1.901 33.640 31.823 -0.140 0.000 1.075 36 V HN 1.047 nan 8.190 nan 0.000 0.442 37 Q N 0.298 120.213 119.800 0.191 0.000 2.295 37 Q HA 0.673 5.013 4.340 -0.000 0.000 0.259 37 Q C -0.632 175.545 176.000 0.294 0.000 0.966 37 Q CA -0.182 55.752 55.803 0.218 0.000 0.763 37 Q CB 1.703 30.572 28.738 0.218 0.000 1.283 37 Q HN 1.371 nan 8.270 nan 0.000 0.445 38 G N 2.709 111.581 108.800 0.121 0.000 2.530 38 G HA2 0.298 4.257 3.960 -0.000 0.000 0.316 38 G HA3 0.298 4.257 3.960 -0.000 0.000 0.316 38 G C -0.230 174.707 174.900 0.062 0.000 1.298 38 G CA -0.479 44.718 45.100 0.162 0.000 0.948 38 G HN 0.965 nan 8.290 nan 0.000 0.486 39 N N 2.007 120.732 118.700 0.042 0.000 2.721 39 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 39 N C 0.566 176.084 175.510 0.014 0.000 1.072 39 N CA 0.863 53.889 53.050 -0.040 0.000 0.710 39 N CB -0.359 38.045 38.487 -0.138 0.000 0.993 39 N HN 0.879 nan 8.380 nan 0.000 0.547 40 E N -3.281 116.970 120.200 0.086 0.000 3.801 40 E HA -0.275 4.075 4.350 -0.000 0.000 0.319 40 E C 0.021 176.640 176.600 0.033 0.000 0.784 40 E CA 1.137 57.582 56.400 0.075 0.000 1.183 40 E CB -0.809 28.919 29.700 0.046 0.000 1.601 40 E HN 0.598 nan 8.360 nan 0.000 0.441 41 R N 1.083 121.599 120.500 0.027 0.000 2.338 41 R HA 0.575 4.915 4.340 -0.000 0.000 0.317 41 R C -0.632 175.690 176.300 0.035 0.000 0.968 41 R CA 0.346 56.450 56.100 0.005 0.000 0.849 41 R CB 1.210 31.496 30.300 -0.023 0.000 1.128 41 R HN 0.134 nan 8.270 nan 0.000 0.448 42 A N 3.312 126.155 122.820 0.038 0.000 2.316 42 A HA 0.466 4.786 4.320 -0.000 0.000 0.284 42 A C -1.107 176.537 177.584 0.101 0.000 1.115 42 A CA -0.298 51.805 52.037 0.109 0.000 0.812 42 A CB 0.472 19.515 19.000 0.072 0.000 1.064 42 A HN 0.855 nan 8.150 nan 0.000 0.489 43 H N 0.281 119.368 119.070 0.029 0.000 3.096 43 H HA 0.546 5.102 4.556 -0.000 0.000 0.335 43 H C 0.005 175.344 175.328 0.018 0.000 0.990 43 H CA 0.246 56.273 56.048 -0.035 0.000 1.393 43 H CB 0.890 30.606 29.762 -0.076 0.000 1.742 43 H HN 0.890 nan 8.280 nan 0.000 0.501 44 G N 2.431 110.962 108.800 -0.448 0.000 2.511 44 G HA2 0.462 4.422 3.960 -0.000 0.000 0.316 44 G HA3 0.462 4.422 3.960 -0.000 0.000 0.316 44 G C -1.094 173.543 174.900 -0.438 0.000 1.210 44 G CA -0.706 44.200 45.100 -0.324 0.000 0.969 44 G HN 0.537 nan 8.290 nan 0.000 0.492 45 Q N 0.768 120.444 119.800 -0.205 0.000 2.309 45 Q HA 0.163 4.503 4.340 -0.000 0.000 0.270 45 Q C -0.960 175.018 176.000 -0.036 0.000 1.023 45 Q CA -0.589 55.142 55.803 -0.121 0.000 0.758 45 Q CB 2.169 30.872 28.738 -0.058 0.000 1.247 45 Q HN 0.764 nan 8.270 nan 0.000 0.455 46 D N 3.364 123.752 120.400 -0.019 0.000 2.520 46 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 46 D C 0.953 177.316 176.300 0.104 0.000 1.160 46 D CA 0.187 54.202 54.000 0.025 0.000 0.877 46 D CB 0.909 41.726 40.800 0.030 0.000 1.150 46 D HN 0.574 nan 8.370 nan 0.000 0.494 47 L N 3.563 124.868 121.223 0.136 0.000 2.447 47 L HA -0.112 4.228 4.340 -0.000 0.000 0.225 47 L C 2.309 179.408 176.870 0.383 0.000 1.148 47 L CA 1.035 56.029 54.840 0.257 0.000 0.808 47 L CB -0.205 41.959 42.059 0.176 0.000 0.928 47 L HN 0.516 nan 8.230 nan 0.000 0.448 48 G N -0.986 107.970 108.800 0.260 0.000 2.939 48 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.210 48 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.210 48 G C 0.760 175.772 174.900 0.187 0.000 1.160 48 G CA 0.550 45.799 45.100 0.248 0.000 0.770 48 G HN 0.381 nan 8.290 nan 0.000 0.543 49 T N -3.313 111.340 114.554 0.164 0.000 2.944 49 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 49 T C 1.518 176.292 174.700 0.124 0.000 1.010 49 T CA 0.173 62.348 62.100 0.125 0.000 1.025 49 T CB 1.969 70.898 68.868 0.101 0.000 1.079 49 T HN 0.104 nan 8.240 nan 0.000 0.516 50 A N 0.891 123.772 122.820 0.101 0.000 2.121 50 A HA 0.213 4.532 4.320 -0.000 0.000 0.218 50 A C 2.313 180.005 177.584 0.179 0.000 1.154 50 A CA 1.378 53.484 52.037 0.115 0.000 0.679 50 A CB -1.457 17.618 19.000 0.126 0.000 0.795 50 A HN 1.123 nan 8.150 nan 0.000 0.458 51 G N 0.031 108.918 108.800 0.145 0.000 2.470 51 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 51 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 51 G C 1.587 176.572 174.900 0.141 0.000 1.121 51 G CA 1.309 46.489 45.100 0.134 0.000 0.766 51 G HN 0.856 nan 8.290 nan 0.000 0.553 52 S N -1.925 113.880 115.700 0.174 0.000 2.631 52 S HA 0.176 4.646 4.470 -0.000 0.000 0.217 52 S C 0.566 175.363 174.600 0.328 0.000 0.958 52 S CA -0.239 58.089 58.200 0.214 0.000 0.920 52 S CB -0.239 63.124 63.200 0.271 0.000 0.776 52 S HN 0.173 nan 8.310 nan 0.000 0.517 53 c N 2.478 121.258 118.600 0.300 0.000 2.437 53 c HA 0.599 5.169 4.570 -0.000 0.000 0.307 53 c C -0.381 173.970 174.090 0.435 0.000 1.093 53 c CA -1.092 55.448 56.329 0.352 0.000 1.463 53 c CB -1.099 41.528 42.510 0.195 0.000 1.926 53 c HN 0.624 nan 8.230 nan 0.000 0.420 54 L N 6.246 127.746 121.223 0.461 0.000 2.312 54 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 54 L C 1.478 178.613 176.870 0.441 0.000 1.070 54 L CA -0.340 54.755 54.840 0.425 0.000 0.805 54 L CB 1.070 43.416 42.059 0.479 0.000 1.174 54 L HN 0.697 nan 8.230 nan 0.000 0.434 55 R N 1.472 122.128 120.500 0.260 0.000 2.096 55 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 55 R C -0.075 176.431 176.300 0.344 0.000 1.127 55 R CA 1.172 57.397 56.100 0.208 0.000 0.968 55 R CB -0.036 30.271 30.300 0.013 0.000 0.861 55 R HN 0.510 nan 8.270 nan 0.000 0.440 56 K N 0.407 121.017 120.400 0.349 0.000 2.324 56 K HA 0.209 4.529 4.320 -0.000 0.000 0.253 56 K C -1.211 175.577 176.600 0.312 0.000 0.932 56 K CA -0.740 55.749 56.287 0.336 0.000 0.799 56 K CB 2.034 34.641 32.500 0.177 0.000 1.154 56 K HN -0.165 nan 8.250 nan 0.000 0.425 57 F N 1.211 121.078 119.950 -0.139 0.000 2.378 57 F HA 0.547 5.074 4.527 -0.000 0.000 0.325 57 F C -0.160 175.462 175.800 -0.297 0.000 1.097 57 F CA 0.036 57.734 58.000 -0.505 0.000 1.079 57 F CB 1.601 39.775 39.000 -1.378 0.000 1.240 57 F HN 0.473 nan 8.300 nan 0.000 0.519 58 S N 1.412 116.234 115.700 -1.465 0.000 2.578 58 S HA 0.203 4.673 4.470 -0.000 0.000 0.285 58 S C 0.280 174.264 174.600 -1.026 0.000 1.126 58 S CA -0.094 57.576 58.200 -0.883 0.000 0.878 58 S CB 0.727 63.790 63.200 -0.230 0.000 1.091 58 S HN 1.008 nan 8.310 nan 0.000 0.450 59 T N 0.941 115.146 114.554 -0.583 0.000 2.962 59 T HA 0.089 4.439 4.350 -0.000 0.000 0.270 59 T C 0.658 175.236 174.700 -0.203 0.000 1.088 59 T CA 1.003 62.921 62.100 -0.302 0.000 1.127 59 T CB -0.258 68.524 68.868 -0.144 0.000 0.883 59 T HN 0.437 nan 8.240 nan 0.000 0.493 60 M N 2.771 122.237 119.600 -0.225 0.000 1.956 60 M HA 0.400 4.880 4.480 -0.000 0.000 0.256 60 M C -2.648 173.590 176.300 -0.104 0.000 0.869 60 M CA -3.082 52.032 55.300 -0.310 0.000 0.886 60 M CB 1.986 34.283 32.600 -0.504 0.000 1.739 60 M HN -0.217 nan 8.290 nan 0.000 0.381 61 P HA 0.166 nan 4.420 nan 0.000 0.253 61 P C -0.722 176.744 177.300 0.278 0.000 1.260 61 P CA 0.376 63.581 63.100 0.176 0.000 0.800 61 P CB -0.426 31.442 31.700 0.280 0.000 1.162 62 F N -0.132 119.946 119.950 0.213 0.000 2.692 62 F HA 0.742 5.269 4.527 -0.000 0.000 0.320 62 F C -1.354 174.619 175.800 0.289 0.000 1.123 62 F CA -1.909 56.211 58.000 0.199 0.000 0.961 62 F CB 0.546 39.636 39.000 0.151 0.000 1.383 62 F HN -0.264 nan 8.300 nan 0.000 0.483 63 L N 0.196 121.689 121.223 0.451 0.000 2.403 63 L HA 0.922 5.262 4.340 -0.000 0.000 0.253 63 L C -1.307 175.792 176.870 0.380 0.000 1.045 63 L CA -1.217 53.814 54.840 0.318 0.000 0.845 63 L CB 1.859 44.048 42.059 0.217 0.000 1.447 63 L HN 0.855 nan 8.230 nan 0.000 0.411 64 F N -1.547 118.529 119.950 0.210 0.000 2.577 64 F HA 0.964 5.491 4.527 -0.000 0.000 0.318 64 F C -0.711 175.149 175.800 0.100 0.000 1.065 64 F CA -1.255 56.837 58.000 0.154 0.000 0.929 64 F CB 1.334 40.423 39.000 0.149 0.000 1.237 64 F HN 0.716 nan 8.300 nan 0.000 0.468 65 c N 1.702 120.511 118.600 0.348 0.000 2.971 65 c HA 0.750 5.320 4.570 -0.000 0.000 0.310 65 c C -0.610 173.618 174.090 0.230 0.000 1.285 65 c CA -0.637 55.819 56.329 0.212 0.000 1.593 65 c CB 1.679 44.257 42.510 0.112 0.000 2.076 65 c HN 1.002 nan 8.230 nan 0.000 0.472 66 N N -0.570 118.227 118.700 0.161 0.000 2.509 66 N HA 0.538 5.278 4.740 -0.000 0.000 0.280 66 N C 0.766 176.319 175.510 0.073 0.000 1.306 66 N CA -0.845 52.278 53.050 0.122 0.000 0.782 66 N CB 0.851 39.420 38.487 0.137 0.000 1.493 66 N HN 0.700 nan 8.380 nan 0.000 0.498 67 I N -1.216 119.386 120.570 0.053 0.000 2.850 67 I HA -0.069 4.101 4.170 -0.000 0.000 0.266 67 I C 0.922 177.059 176.117 0.033 0.000 1.257 67 I CA 0.996 62.318 61.300 0.036 0.000 1.465 67 I CB -0.615 37.401 38.000 0.026 0.000 1.091 67 I HN 0.441 nan 8.210 nan 0.000 0.467 68 N N 1.460 120.184 118.700 0.040 0.000 2.461 68 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 68 N C 0.117 175.645 175.510 0.030 0.000 1.134 68 N CA 0.264 53.334 53.050 0.033 0.000 0.878 68 N CB -0.802 37.708 38.487 0.038 0.000 0.972 68 N HN 0.429 nan 8.380 nan 0.000 0.456 69 N N -0.684 118.037 118.700 0.034 0.000 2.754 69 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 69 N C -1.398 174.126 175.510 0.024 0.000 1.093 69 N CA 0.534 53.600 53.050 0.027 0.000 0.699 69 N CB -1.462 37.036 38.487 0.018 0.000 1.016 69 N HN 0.164 nan 8.380 nan 0.000 0.552 70 V N 0.559 120.493 119.914 0.033 0.000 2.540 70 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 70 V C 0.413 176.516 176.094 0.016 0.000 1.035 70 V CA -0.625 61.687 62.300 0.021 0.000 0.873 70 V CB 2.402 34.241 31.823 0.027 0.000 0.992 70 V HN 0.269 nan 8.190 nan 0.000 0.428 71 c N 4.033 122.617 118.600 -0.026 0.000 2.456 71 c HA 0.589 5.159 4.570 -0.000 0.000 0.325 71 c C -0.038 173.942 174.090 -0.184 0.000 1.217 71 c CA -0.930 55.352 56.329 -0.079 0.000 1.687 71 c CB 1.242 43.727 42.510 -0.042 0.000 2.270 71 c HN 0.845 nan 8.230 nan 0.000 0.499 72 N N 1.350 119.780 118.700 -0.449 0.000 2.354 72 N HA 0.472 5.212 4.740 -0.000 0.000 0.287 72 N C -1.549 173.680 175.510 -0.468 0.000 1.016 72 N CA -0.278 52.454 53.050 -0.530 0.000 0.871 72 N CB 1.961 39.961 38.487 -0.812 0.000 1.299 72 N HN 0.664 nan 8.380 nan 0.000 0.482 73 F N 2.133 121.882 119.950 -0.335 0.000 2.444 73 F HA 0.489 5.016 4.527 -0.000 0.000 0.342 73 F C 0.776 176.455 175.800 -0.203 0.000 1.121 73 F CA -0.676 57.176 58.000 -0.247 0.000 0.997 73 F CB 1.018 39.917 39.000 -0.168 0.000 1.130 73 F HN 0.690 nan 8.300 nan 0.000 0.454 74 A N 3.637 125.874 122.820 -0.973 0.000 2.748 74 A HA -0.232 4.088 4.320 -0.000 0.000 0.297 74 A C 0.600 177.947 177.584 -0.396 0.000 1.508 74 A CA 1.285 52.845 52.037 -0.795 0.000 0.799 74 A CB -2.279 16.067 19.000 -1.090 0.000 1.011 74 A HN 0.753 nan 8.150 nan 0.000 0.500 75 S N -1.562 113.981 115.700 -0.262 0.000 2.581 75 S HA 0.485 4.955 4.470 -0.000 0.000 0.245 75 S C 0.494 175.090 174.600 -0.007 0.000 1.115 75 S CA 0.310 58.429 58.200 -0.134 0.000 1.093 75 S CB 0.294 63.412 63.200 -0.136 0.000 0.853 75 S HN 0.812 nan 8.310 nan 0.000 0.479 76 R N 1.041 121.551 120.500 0.017 0.000 2.917 76 R HA 0.358 4.698 4.340 -0.000 0.000 0.092 76 R C -1.161 175.135 176.300 -0.007 0.000 0.538 76 R CA -0.393 55.753 56.100 0.077 0.000 0.340 76 R CB 0.221 30.663 30.300 0.236 0.000 0.324 76 R HN 0.171 nan 8.270 nan 0.000 0.318 77 N N 0.611 119.313 118.700 0.004 0.000 2.646 77 N HA 0.186 4.926 4.740 -0.000 0.000 0.296 77 N C -1.712 173.743 175.510 -0.092 0.000 1.886 77 N CA -0.200 52.799 53.050 -0.086 0.000 0.855 77 N CB 0.761 39.206 38.487 -0.069 0.000 1.336 77 N HN 0.230 nan 8.380 nan 0.000 0.496 78 D N 0.088 120.469 120.400 -0.033 0.000 2.388 78 D HA 0.303 4.943 4.640 -0.000 0.000 0.254 78 D C -0.514 175.794 176.300 0.014 0.000 1.111 78 D CA 0.379 54.462 54.000 0.138 0.000 0.993 78 D CB 0.979 41.973 40.800 0.324 0.000 1.118 78 D HN 0.092 nan 8.370 nan 0.000 0.502 79 Y N -0.828 119.570 120.300 0.163 0.000 2.602 79 Y HA 0.484 5.034 4.550 -0.000 0.000 0.342 79 Y C 0.260 176.177 175.900 0.028 0.000 1.029 79 Y CA -1.066 57.025 58.100 -0.015 0.000 1.080 79 Y CB 1.701 40.081 38.460 -0.134 0.000 1.284 79 Y HN 0.233 nan 8.280 nan 0.000 0.485 80 S N -0.055 115.614 115.700 -0.051 0.000 2.540 80 S HA 0.765 5.235 4.470 -0.000 0.000 0.275 80 S C -2.016 172.357 174.600 -0.379 0.000 1.123 80 S CA -0.816 57.339 58.200 -0.074 0.000 0.907 80 S CB 1.064 64.345 63.200 0.134 0.000 1.081 80 S HN 0.506 nan 8.310 nan 0.000 0.476 81 Y N 0.619 120.660 120.300 -0.432 0.000 2.391 81 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 81 Y C -1.021 174.667 175.900 -0.353 0.000 0.965 81 Y CA -0.553 57.374 58.100 -0.289 0.000 1.067 81 Y CB 1.586 39.669 38.460 -0.628 0.000 1.199 81 Y HN 0.783 nan 8.280 nan 0.000 0.450 82 W N 3.268 124.706 121.300 0.229 0.000 2.844 82 W HA 0.642 5.302 4.660 -0.000 0.000 0.340 82 W C -1.123 175.540 176.519 0.241 0.000 1.093 82 W CA -0.965 56.521 57.345 0.235 0.000 1.212 82 W CB 1.024 30.661 29.460 0.295 0.000 1.422 82 W HN 0.232 nan 8.180 nan 0.000 0.515 83 L N 3.057 124.517 121.223 0.395 0.000 2.485 83 L HA 0.201 4.541 4.340 -0.000 0.000 0.275 83 L C 0.929 177.988 176.870 0.314 0.000 1.207 83 L CA 0.408 55.418 54.840 0.283 0.000 0.855 83 L CB 0.347 42.487 42.059 0.136 0.000 1.114 83 L HN 0.637 nan 8.230 nan 0.000 0.485 84 S N 0.493 116.352 115.700 0.265 0.000 2.766 84 S HA 0.718 5.187 4.470 -0.000 0.000 0.307 84 S C -0.192 174.523 174.600 0.192 0.000 1.121 84 S CA -0.524 57.828 58.200 0.254 0.000 0.980 84 S CB 1.950 65.336 63.200 0.311 0.000 1.159 84 S HN 0.675 nan 8.310 nan 0.000 0.546 85 T N -2.649 112.007 114.554 0.170 0.000 2.922 85 T HA 0.591 4.941 4.350 -0.000 0.000 0.281 85 T C -2.366 172.372 174.700 0.064 0.000 1.005 85 T CA -1.837 60.310 62.100 0.080 0.000 0.982 85 T CB 0.354 69.226 68.868 0.007 0.000 1.158 85 T HN 0.353 nan 8.240 nan 0.000 0.566 86 P HA 0.151 nan 4.420 nan 0.000 0.237 86 P C 0.090 177.356 177.300 -0.056 0.000 1.178 86 P CA 0.196 63.283 63.100 -0.021 0.000 0.766 86 P CB -0.088 31.593 31.700 -0.032 0.000 0.876 87 E N 2.435 122.559 120.200 -0.126 0.000 2.820 87 E HA -0.062 4.288 4.350 -0.000 0.000 0.251 87 E C -1.820 174.715 176.600 -0.108 0.000 0.944 87 E CA -1.179 55.053 56.400 -0.281 0.000 0.955 87 E CB -0.323 28.909 29.700 -0.781 0.000 0.904 87 E HN 0.220 nan 8.360 nan 0.000 0.513 88 P HA -0.003 nan 4.420 nan 0.000 0.274 88 P C -0.211 177.203 177.300 0.191 0.000 1.231 88 P CA -0.306 62.809 63.100 0.025 0.000 0.790 88 P CB 0.670 32.361 31.700 -0.014 0.000 0.951 89 M N 2.540 122.232 119.600 0.153 0.000 2.248 89 M HA 0.170 4.650 4.480 -0.000 0.000 0.337 89 M C -1.935 174.452 176.300 0.145 0.000 1.121 89 M CA -1.389 54.032 55.300 0.201 0.000 1.155 89 M CB -0.042 32.586 32.600 0.047 0.000 1.514 89 M HN 0.233 nan 8.290 nan 0.000 0.452 90 P HA -0.064 nan 4.420 nan 0.000 0.267 90 P C 0.483 177.808 177.300 0.042 0.000 1.200 90 P CA -0.142 63.014 63.100 0.093 0.000 0.772 90 P CB 0.426 32.166 31.700 0.067 0.000 0.855 91 M N 2.554 122.173 119.600 0.031 0.000 2.149 91 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 91 M C 1.578 177.882 176.300 0.006 0.000 1.064 91 M CA 2.499 57.807 55.300 0.014 0.000 1.102 91 M CB -1.083 31.523 32.600 0.011 0.000 1.369 91 M HN 0.434 nan 8.290 nan 0.000 0.408 92 S N -0.360 115.344 115.700 0.007 0.000 2.447 92 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 92 S C 1.371 175.965 174.600 -0.009 0.000 1.006 92 S CA 1.125 59.325 58.200 -0.001 0.000 0.957 92 S CB -0.566 62.634 63.200 -0.001 0.000 0.773 92 S HN 0.698 nan 8.310 nan 0.000 0.507 93 M N -0.687 118.906 119.600 -0.012 0.000 2.899 93 M HA -0.190 4.290 4.480 -0.000 0.000 0.195 93 M C 0.320 176.589 176.300 -0.053 0.000 0.603 93 M CA 0.538 55.820 55.300 -0.031 0.000 0.712 93 M CB -2.348 30.234 32.600 -0.030 0.000 2.569 93 M HN 0.598 nan 8.290 nan 0.000 0.406 94 A N -0.130 122.665 122.820 -0.041 0.000 2.269 94 A HA 0.799 5.119 4.320 -0.000 0.000 0.319 94 A C -2.257 175.290 177.584 -0.062 0.000 1.110 94 A CA -1.272 50.739 52.037 -0.043 0.000 0.847 94 A CB 0.268 19.254 19.000 -0.022 0.000 1.161 94 A HN 0.080 nan 8.150 nan 0.000 0.497 95 P HA 0.169 nan 4.420 nan 0.000 0.265 95 P C -0.858 176.402 177.300 -0.068 0.000 1.187 95 P CA 0.445 63.519 63.100 -0.044 0.000 0.766 95 P CB 0.144 31.859 31.700 0.026 0.000 0.820 96 I N 2.023 122.516 120.570 -0.128 0.000 2.499 96 I HA 0.466 4.636 4.170 -0.000 0.000 0.296 96 I C 0.992 177.059 176.117 -0.082 0.000 0.992 96 I CA 0.288 61.506 61.300 -0.137 0.000 1.297 96 I CB 1.156 38.969 38.000 -0.311 0.000 1.410 96 I HN 0.359 nan 8.210 nan 0.000 0.507 97 T N 1.020 115.547 114.554 -0.044 0.000 2.883 97 T HA 0.802 5.152 4.350 -0.000 0.000 0.296 97 T C 0.291 174.982 174.700 -0.015 0.000 1.117 97 T CA -0.314 61.771 62.100 -0.025 0.000 1.006 97 T CB 1.249 70.107 68.868 -0.016 0.000 1.191 97 T HN 1.264 nan 8.240 nan 0.000 0.508 98 G N 1.354 110.148 108.800 -0.010 0.000 2.581 98 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.291 98 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.291 98 G C 0.718 175.608 174.900 -0.017 0.000 1.277 98 G CA 0.632 45.727 45.100 -0.008 0.000 0.959 98 G HN 0.868 nan 8.290 nan 0.000 0.554 99 E N 1.147 121.338 120.200 -0.016 0.000 2.333 99 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 99 E C 2.348 178.941 176.600 -0.012 0.000 1.010 99 E CA 1.128 57.513 56.400 -0.025 0.000 0.841 99 E CB -0.340 29.350 29.700 -0.016 0.000 0.757 99 E HN 0.493 nan 8.360 nan 0.000 0.508 100 N N 0.522 119.231 118.700 0.014 0.000 2.443 100 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 100 N C 1.893 177.490 175.510 0.145 0.000 1.037 100 N CA 0.558 53.651 53.050 0.072 0.000 0.896 100 N CB -0.065 38.462 38.487 0.068 0.000 0.959 100 N HN 0.316 nan 8.380 nan 0.000 0.442 101 I N 0.829 121.420 120.570 0.035 0.000 2.353 101 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 101 I C 2.559 178.667 176.117 -0.015 0.000 1.119 101 I CA 0.469 61.769 61.300 0.001 0.000 1.417 101 I CB -0.135 37.779 38.000 -0.144 0.000 1.078 101 I HN 0.020 nan 8.210 nan 0.000 0.421 102 R N 1.923 122.338 120.500 -0.141 0.000 2.134 102 R HA -0.208 4.132 4.340 -0.000 0.000 0.248 102 R C -0.711 175.526 176.300 -0.106 0.000 1.143 102 R CA 2.220 58.202 56.100 -0.196 0.000 0.957 102 R CB -1.562 28.659 30.300 -0.133 0.000 0.867 102 R HN 0.201 nan 8.270 nan 0.000 0.441 103 P HA -0.089 nan 4.420 nan 0.000 0.225 103 P C 0.223 177.344 177.300 -0.298 0.000 1.148 103 P CA 1.159 64.133 63.100 -0.210 0.000 0.779 103 P CB 0.011 31.520 31.700 -0.319 0.000 0.780 104 F N -1.643 118.256 119.950 -0.085 0.000 2.754 104 F HA 0.114 4.641 4.527 -0.000 0.000 0.297 104 F C 1.100 176.876 175.800 -0.039 0.000 1.122 104 F CA -0.021 57.955 58.000 -0.040 0.000 1.400 104 F CB -0.064 38.910 39.000 -0.044 0.000 1.117 104 F HN -0.215 nan 8.300 nan 0.000 0.587 105 I N 0.252 120.845 120.570 0.039 0.000 2.342 105 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 105 I C 0.719 176.929 176.117 0.156 0.000 1.010 105 I CA -0.633 60.693 61.300 0.043 0.000 1.308 105 I CB 0.771 38.604 38.000 -0.279 0.000 1.400 105 I HN -0.145 nan 8.210 nan 0.000 0.488 106 S N 7.110 122.950 115.700 0.233 0.000 2.579 106 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 106 S C 0.264 175.017 174.600 0.256 0.000 1.345 106 S CA -0.369 57.964 58.200 0.220 0.000 1.031 106 S CB 0.579 63.921 63.200 0.237 0.000 0.892 106 S HN 0.454 nan 8.310 nan 0.000 0.529 107 R N 1.142 121.734 120.500 0.152 0.000 2.674 107 R HA 0.650 4.990 4.340 -0.000 0.000 0.266 107 R C -0.260 176.108 176.300 0.113 0.000 1.016 107 R CA -0.526 55.615 56.100 0.068 0.000 1.062 107 R CB 0.790 31.070 30.300 -0.033 0.000 1.142 107 R HN 0.896 nan 8.270 nan 0.000 0.517 108 c N -1.872 116.771 118.600 0.071 0.000 3.236 108 c HA 0.967 5.536 4.570 -0.000 0.000 0.312 108 c C -0.624 173.425 174.090 -0.068 0.000 1.374 108 c CA -1.210 55.099 56.329 -0.033 0.000 1.455 108 c CB 1.503 43.973 42.510 -0.067 0.000 1.834 108 c HN 0.828 nan 8.230 nan 0.000 0.460 109 A N 0.601 123.285 122.820 -0.226 0.000 2.398 109 A HA 0.763 5.083 4.320 -0.000 0.000 0.301 109 A C -1.182 176.163 177.584 -0.399 0.000 1.041 109 A CA -0.396 51.406 52.037 -0.392 0.000 0.711 109 A CB 1.264 20.055 19.000 -0.348 0.000 1.240 109 A HN 1.352 nan 8.150 nan 0.000 0.420 110 V N 1.709 121.282 119.914 -0.567 0.000 2.350 110 V HA 0.370 4.490 4.120 -0.000 0.000 0.276 110 V C -0.293 175.607 176.094 -0.324 0.000 1.028 110 V CA -0.370 61.645 62.300 -0.476 0.000 0.860 110 V CB 0.577 31.920 31.823 -0.801 0.000 0.990 110 V HN 0.976 nan 8.190 nan 0.000 0.453 111 c N 4.001 122.507 118.600 -0.156 0.000 2.417 111 c HA 0.533 5.103 4.570 -0.000 0.000 0.324 111 c C 0.262 174.342 174.090 -0.017 0.000 1.240 111 c CA -1.028 55.255 56.329 -0.076 0.000 1.632 111 c CB 0.998 43.499 42.510 -0.015 0.000 2.241 111 c HN 0.897 nan 8.230 nan 0.000 0.499 112 E N 1.313 121.510 120.200 -0.005 0.000 2.259 112 E HA 0.587 4.937 4.350 -0.000 0.000 0.281 112 E C -0.397 176.241 176.600 0.063 0.000 1.027 112 E CA -0.093 56.322 56.400 0.025 0.000 0.838 112 E CB 0.997 30.701 29.700 0.007 0.000 1.066 112 E HN 0.879 nan 8.360 nan 0.000 0.401 113 A N 4.805 127.690 122.820 0.109 0.000 2.354 113 A HA 0.518 4.838 4.320 -0.000 0.000 0.321 113 A C -2.233 175.458 177.584 0.178 0.000 1.125 113 A CA -1.462 50.644 52.037 0.114 0.000 0.799 113 A CB 1.187 20.241 19.000 0.090 0.000 1.293 113 A HN 0.538 nan 8.150 nan 0.000 0.452 114 P HA 0.058 nan 4.420 nan 0.000 0.214 114 P C 0.535 177.914 177.300 0.131 0.000 1.162 114 P CA 2.063 65.252 63.100 0.147 0.000 0.874 114 P CB 0.272 31.986 31.700 0.024 0.000 0.784 115 A N -1.960 120.785 122.820 -0.126 0.000 2.414 115 A HA 0.630 4.950 4.320 -0.000 0.000 0.278 115 A C -0.093 176.986 177.584 -0.843 0.000 1.228 115 A CA -0.540 51.197 52.037 -0.500 0.000 0.857 115 A CB 0.153 18.865 19.000 -0.480 0.000 1.389 115 A HN -0.161 nan 8.150 nan 0.000 0.452 116 M N 0.692 119.574 119.600 -1.197 0.000 2.246 116 M HA 0.178 4.658 4.480 -0.000 0.000 0.327 116 M C -0.591 175.561 176.300 -0.247 0.000 1.090 116 M CA 0.693 55.525 55.300 -0.780 0.000 1.087 116 M CB 0.149 32.500 32.600 -0.415 0.000 1.587 116 M HN 0.362 nan 8.290 nan 0.000 0.444 117 V N 5.681 125.599 119.914 0.008 0.000 2.656 117 V HA 0.665 4.784 4.120 -0.000 0.000 0.307 117 V C -0.046 176.131 176.094 0.138 0.000 1.051 117 V CA -0.751 61.615 62.300 0.111 0.000 0.893 117 V CB 1.947 33.787 31.823 0.028 0.000 0.999 117 V HN 0.993 nan 8.190 nan 0.000 0.426 118 M N 3.377 123.031 119.600 0.088 0.000 2.843 118 M HA 1.021 5.501 4.480 -0.000 0.000 0.273 118 M C -1.261 174.932 176.300 -0.179 0.000 1.286 118 M CA -0.779 54.485 55.300 -0.060 0.000 0.807 118 M CB 2.375 34.871 32.600 -0.173 0.000 1.684 118 M HN 0.620 nan 8.290 nan 0.000 0.458 119 A N 1.096 123.802 122.820 -0.190 0.000 2.374 119 A HA 0.884 5.204 4.320 -0.000 0.000 0.317 119 A C -0.818 176.572 177.584 -0.324 0.000 1.094 119 A CA -0.612 51.263 52.037 -0.271 0.000 0.765 119 A CB 1.711 20.591 19.000 -0.199 0.000 1.268 119 A HN 1.437 nan 8.150 nan 0.000 0.438 120 V N -0.371 119.292 119.914 -0.419 0.000 2.876 120 V HA 0.723 4.842 4.120 -0.000 0.000 0.312 120 V C -0.875 174.941 176.094 -0.463 0.000 1.085 120 V CA -0.732 61.364 62.300 -0.339 0.000 0.945 120 V CB 1.741 33.412 31.823 -0.254 0.000 1.017 120 V HN 0.900 nan 8.190 nan 0.000 0.428 121 H N 2.559 121.606 119.070 -0.038 0.000 2.538 121 H HA 0.460 5.016 4.556 -0.000 0.000 0.353 121 H C 0.658 175.979 175.328 -0.012 0.000 1.109 121 H CA 0.126 56.173 56.048 -0.002 0.000 1.192 121 H CB 2.456 32.236 29.762 0.030 0.000 1.555 121 H HN 0.901 nan 8.280 nan 0.000 0.518 122 S N 1.470 117.228 115.700 0.095 0.000 2.458 122 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 122 S C 0.665 175.297 174.600 0.052 0.000 1.019 122 S CA 0.190 58.416 58.200 0.044 0.000 0.937 122 S CB 0.179 63.386 63.200 0.013 0.000 0.788 122 S HN 0.744 nan 8.310 nan 0.000 0.511 123 Q N 1.068 120.918 119.800 0.083 0.000 2.494 123 Q HA -0.155 4.185 4.340 -0.000 0.000 0.266 123 Q C -0.009 176.011 176.000 0.032 0.000 1.053 123 Q CA 1.013 56.853 55.803 0.061 0.000 1.029 123 Q CB -2.551 26.211 28.738 0.040 0.000 1.423 123 Q HN 0.925 nan 8.270 nan 0.000 0.516 124 T N -3.635 110.935 114.554 0.026 0.000 2.754 124 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 124 T C 0.760 175.456 174.700 -0.006 0.000 1.205 124 T CA -0.467 61.632 62.100 -0.003 0.000 1.009 124 T CB 0.978 69.838 68.868 -0.012 0.000 1.368 124 T HN 0.328 nan 8.240 nan 0.000 0.509 125 I N -1.606 118.947 120.570 -0.028 0.000 3.564 125 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 125 I C 0.431 176.526 176.117 -0.036 0.000 1.289 125 I CA -0.383 60.898 61.300 -0.031 0.000 1.325 125 I CB -0.447 37.528 38.000 -0.043 0.000 1.039 125 I HN 0.449 nan 8.210 nan 0.000 0.474 126 Q N 1.547 121.328 119.800 -0.031 0.000 2.227 126 Q HA 0.461 4.801 4.340 -0.000 0.000 0.245 126 Q C -0.439 175.538 176.000 -0.039 0.000 0.926 126 Q CA -1.005 54.779 55.803 -0.033 0.000 0.895 126 Q CB 2.381 31.104 28.738 -0.025 0.000 1.230 126 Q HN 0.210 nan 8.270 nan 0.000 0.450 127 I N 4.047 124.591 120.570 -0.044 0.000 2.452 127 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 127 I C -1.816 174.275 176.117 -0.044 0.000 1.079 127 I CA -2.213 59.057 61.300 -0.051 0.000 1.387 127 I CB -0.148 37.825 38.000 -0.046 0.000 1.404 127 I HN 0.383 nan 8.210 nan 0.000 0.522 128 P HA 0.181 nan 4.420 nan 0.000 0.275 128 P C -0.618 176.642 177.300 -0.067 0.000 1.227 128 P CA -0.529 62.537 63.100 -0.057 0.000 0.781 128 P CB 0.995 32.655 31.700 -0.068 0.000 0.906 129 Q N 0.778 120.542 119.800 -0.059 0.000 2.340 129 Q HA 0.197 4.537 4.340 -0.000 0.000 0.249 129 Q C -0.071 175.880 176.000 -0.082 0.000 0.957 129 Q CA -0.309 55.461 55.803 -0.055 0.000 0.882 129 Q CB 0.721 29.436 28.738 -0.038 0.000 1.235 129 Q HN 0.528 nan 8.270 nan 0.000 0.439 130 c N 3.696 122.254 118.600 -0.070 0.000 2.703 130 c HA 0.160 4.730 4.570 -0.000 0.000 0.411 130 c C -1.728 172.298 174.090 -0.106 0.000 1.290 130 c CA -0.961 55.311 56.329 -0.094 0.000 2.054 130 c CB -0.692 41.814 42.510 -0.006 0.000 2.732 130 c HN 0.662 nan 8.230 nan 0.000 0.650 131 P HA 0.096 nan 4.420 nan 0.000 0.268 131 P C -0.366 176.949 177.300 0.024 0.000 1.208 131 P CA 0.237 63.194 63.100 -0.238 0.000 0.777 131 P CB 0.196 31.496 31.700 -0.667 0.000 0.875 132 T N 1.878 116.468 114.554 0.060 0.000 2.831 132 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 132 T C 1.283 176.127 174.700 0.241 0.000 0.981 132 T CA 1.216 63.385 62.100 0.115 0.000 1.174 132 T CB -0.583 68.325 68.868 0.066 0.000 0.929 132 T HN 0.826 nan 8.240 nan 0.000 0.532 133 G N 2.331 111.249 108.800 0.197 0.000 2.159 133 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.227 133 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.227 133 G C -0.386 174.558 174.900 0.073 0.000 0.986 133 G CA -0.772 44.405 45.100 0.128 0.000 0.651 133 G HN 0.629 nan 8.290 nan 0.000 0.523 134 W N 0.824 122.091 121.300 -0.056 0.000 2.736 134 W HA 0.765 5.425 4.660 -0.000 0.000 0.335 134 W C 0.268 176.749 176.519 -0.064 0.000 1.059 134 W CA -0.676 56.627 57.345 -0.070 0.000 1.226 134 W CB 1.771 31.181 29.460 -0.084 0.000 1.416 134 W HN 0.141 nan 8.180 nan 0.000 0.505 135 S N 0.838 116.612 115.700 0.124 0.000 2.608 135 S HA 0.474 4.944 4.470 -0.000 0.000 0.291 135 S C -0.222 174.411 174.600 0.056 0.000 1.146 135 S CA -0.730 57.507 58.200 0.062 0.000 1.043 135 S CB 1.643 64.852 63.200 0.015 0.000 1.037 135 S HN 0.362 nan 8.310 nan 0.000 0.520 136 S N 1.108 116.826 115.700 0.030 0.000 2.545 136 S HA 0.391 4.861 4.470 -0.000 0.000 0.275 136 S C 0.683 175.291 174.600 0.012 0.000 1.299 136 S CA -0.656 57.546 58.200 0.004 0.000 1.048 136 S CB -0.070 63.136 63.200 0.011 0.000 0.938 136 S HN 0.644 nan 8.310 nan 0.000 0.496 137 L N 2.783 123.984 121.223 -0.036 0.000 2.445 137 L HA 0.436 4.776 4.340 -0.000 0.000 0.207 137 L C -0.054 176.970 176.870 0.257 0.000 1.053 137 L CA -0.099 54.769 54.840 0.047 0.000 0.841 137 L CB 0.185 42.182 42.059 -0.103 0.000 1.074 137 L HN 0.876 nan 8.230 nan 0.000 0.479 138 W N 0.453 121.777 121.300 0.039 0.000 3.064 138 W HA 0.516 5.176 4.660 -0.000 0.000 0.328 138 W C -1.768 174.768 176.519 0.029 0.000 1.210 138 W CA -1.774 55.595 57.345 0.040 0.000 1.178 138 W CB -0.141 29.353 29.460 0.057 0.000 1.416 138 W HN -0.046 nan 8.180 nan 0.000 0.568 139 I N 0.779 121.578 120.570 0.382 0.000 3.023 139 I HA 1.110 5.280 4.170 -0.000 0.000 0.312 139 I C 0.220 176.526 176.117 0.315 0.000 1.056 139 I CA -0.714 60.713 61.300 0.212 0.000 1.033 139 I CB 1.926 39.972 38.000 0.077 0.000 1.233 139 I HN 1.106 nan 8.210 nan 0.000 0.462 140 G N 1.531 110.421 108.800 0.149 0.000 2.435 140 G HA2 0.438 4.398 3.960 -0.000 0.000 0.296 140 G HA3 0.438 4.398 3.960 -0.000 0.000 0.296 140 G C -2.284 172.584 174.900 -0.054 0.000 1.240 140 G CA -0.673 44.532 45.100 0.175 0.000 0.872 140 G HN 0.585 nan 8.290 nan 0.000 0.480 141 Y N 0.457 120.996 120.300 0.399 0.000 2.429 141 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 141 Y C 0.616 176.916 175.900 0.667 0.000 1.004 141 Y CA -0.675 57.711 58.100 0.476 0.000 1.075 141 Y CB 2.443 41.191 38.460 0.480 0.000 1.214 141 Y HN 0.296 nan 8.280 nan 0.000 0.455 142 S N 3.773 119.933 115.700 0.766 0.000 2.503 142 S HA 0.078 4.548 4.470 -0.000 0.000 0.317 142 S C -0.812 174.218 174.600 0.716 0.000 1.162 142 S CA -0.157 58.448 58.200 0.675 0.000 1.124 142 S CB -0.914 62.544 63.200 0.430 0.000 1.207 142 S HN 0.407 nan 8.310 nan 0.000 0.538 143 F N 4.239 124.376 119.950 0.311 0.000 2.391 143 F HA 0.451 4.978 4.527 -0.000 0.000 0.359 143 F C 0.597 176.325 175.800 -0.121 0.000 1.122 143 F CA -0.784 57.097 58.000 -0.198 0.000 1.120 143 F CB 1.026 39.822 39.000 -0.341 0.000 1.142 143 F HN 0.276 nan 8.300 nan 0.000 0.483 144 V N 7.158 126.794 119.914 -0.465 0.000 3.151 144 V HA 0.315 4.435 4.120 -0.000 0.000 0.241 144 V C 0.178 175.916 176.094 -0.594 0.000 1.173 144 V CA 1.149 63.193 62.300 -0.426 0.000 1.154 144 V CB 0.309 32.001 31.823 -0.220 0.000 0.898 144 V HN 0.777 nan 8.190 nan 0.000 0.473 145 M N 0.123 119.331 119.600 -0.653 0.000 3.008 145 M HA 0.481 4.961 4.480 -0.000 0.000 0.271 145 M C -1.838 174.238 176.300 -0.373 0.000 1.265 145 M CA -0.560 54.337 55.300 -0.672 0.000 0.817 145 M CB 1.776 33.998 32.600 -0.629 0.000 1.638 145 M HN 0.362 nan 8.290 nan 0.000 0.479 146 H N -1.041 117.886 119.070 -0.239 0.000 3.037 146 H HA 0.781 5.337 4.556 -0.000 0.000 0.336 146 H C -1.831 173.453 175.328 -0.073 0.000 1.323 146 H CA -0.297 55.788 56.048 0.063 0.000 1.159 146 H CB 1.764 31.443 29.762 -0.138 0.000 1.882 146 H HN 1.006 nan 8.280 nan 0.000 0.535 147 T N -1.492 113.257 114.554 0.325 0.000 2.868 147 T HA 0.608 4.958 4.350 -0.000 0.000 0.306 147 T C -0.387 174.473 174.700 0.267 0.000 1.224 147 T CA -0.329 61.854 62.100 0.138 0.000 1.012 147 T CB 2.631 71.577 68.868 0.130 0.000 1.221 147 T HN 0.709 nan 8.240 nan 0.000 0.499 148 S N -0.085 115.701 115.700 0.143 0.000 4.143 148 S HA 0.752 5.222 4.470 -0.000 0.000 0.215 148 S C -0.145 174.496 174.600 0.067 0.000 1.163 148 S CA 0.053 58.374 58.200 0.201 0.000 1.458 148 S CB -0.124 63.318 63.200 0.402 0.000 1.636 148 S HN 1.500 nan 8.310 nan 0.000 0.716 149 A N 0.506 123.369 122.820 0.072 0.000 2.567 149 A HA 0.443 4.763 4.320 -0.000 0.000 0.240 149 A C 1.422 178.967 177.584 -0.065 0.000 1.053 149 A CA 0.953 52.969 52.037 -0.034 0.000 0.755 149 A CB -1.489 17.406 19.000 -0.175 0.000 0.978 149 A HN 2.081 nan 8.150 nan 0.000 0.507 150 G N 1.215 109.995 108.800 -0.034 0.000 2.180 150 G HA2 0.067 4.027 3.960 -0.000 0.000 0.263 150 G HA3 0.067 4.027 3.960 -0.000 0.000 0.263 150 G C 1.139 176.016 174.900 -0.039 0.000 0.989 150 G CA 1.268 46.350 45.100 -0.030 0.000 0.692 150 G HN 2.735 nan 8.290 nan 0.000 0.526 151 A N -2.185 120.608 122.820 -0.045 0.000 2.847 151 A HA -0.159 4.161 4.320 -0.000 0.000 0.263 151 A C 0.757 178.297 177.584 -0.075 0.000 1.391 151 A CA 2.332 54.339 52.037 -0.050 0.000 0.866 151 A CB -1.332 17.646 19.000 -0.037 0.000 1.057 151 A HN 0.988 nan 8.150 nan 0.000 0.673 152 E N -0.671 119.480 120.200 -0.080 0.000 2.345 152 E HA 0.643 4.993 4.350 -0.000 0.000 0.259 152 E C 0.810 177.285 176.600 -0.208 0.000 1.117 152 E CA 0.848 57.178 56.400 -0.117 0.000 0.913 152 E CB 1.318 30.980 29.700 -0.064 0.000 1.057 152 E HN 1.423 nan 8.360 nan 0.000 0.432 153 G N -0.377 108.185 108.800 -0.396 0.000 2.336 153 G HA2 0.379 4.339 3.960 -0.000 0.000 0.286 153 G HA3 0.379 4.339 3.960 -0.000 0.000 0.286 153 G C -1.027 173.320 174.900 -0.921 0.000 1.269 153 G CA 0.115 44.687 45.100 -0.880 0.000 0.873 153 G HN 0.729 nan 8.290 nan 0.000 0.494 154 S N -2.284 112.685 115.700 -1.217 0.000 2.724 154 S HA 0.964 5.434 4.470 -0.000 0.000 0.278 154 S C -0.051 173.882 174.600 -1.111 0.000 1.190 154 S CA 0.435 58.098 58.200 -0.896 0.000 0.860 154 S CB 1.355 64.186 63.200 -0.616 0.000 1.206 154 S HN 2.524 nan 8.310 nan 0.000 0.507 155 G N -0.548 107.854 108.800 -0.663 0.000 2.682 155 G HA2 0.615 4.575 3.960 -0.000 0.000 0.303 155 G HA3 0.615 4.575 3.960 -0.000 0.000 0.303 155 G C -2.195 172.498 174.900 -0.346 0.000 1.341 155 G CA -0.691 44.059 45.100 -0.582 0.000 0.784 155 G HN 0.612 nan 8.290 nan 0.000 0.497 156 Q N -0.506 119.103 119.800 -0.319 0.000 2.301 156 Q HA 0.685 5.025 4.340 -0.000 0.000 0.267 156 Q C -0.145 175.782 176.000 -0.122 0.000 1.035 156 Q CA -0.874 54.827 55.803 -0.170 0.000 0.856 156 Q CB 2.043 30.709 28.738 -0.121 0.000 1.337 156 Q HN 0.860 nan 8.270 nan 0.000 0.450 157 A N 2.164 124.952 122.820 -0.053 0.000 2.409 157 A HA 0.274 4.594 4.320 -0.000 0.000 0.262 157 A C 0.896 178.487 177.584 0.011 0.000 1.113 157 A CA -0.307 51.711 52.037 -0.031 0.000 0.790 157 A CB -0.005 18.992 19.000 -0.005 0.000 1.046 157 A HN 0.828 nan 8.150 nan 0.000 0.496 158 L N 1.829 123.051 121.223 -0.001 0.000 2.549 158 L HA -0.137 4.203 4.340 -0.000 0.000 0.229 158 L C 2.210 179.187 176.870 0.178 0.000 1.158 158 L CA 1.224 56.102 54.840 0.062 0.000 0.842 158 L CB -0.191 41.844 42.059 -0.040 0.000 0.952 158 L HN 0.843 nan 8.230 nan 0.000 0.452 159 A N -1.669 121.200 122.820 0.080 0.000 2.390 159 A HA 0.130 4.450 4.320 -0.000 0.000 0.232 159 A C 1.021 178.623 177.584 0.029 0.000 1.233 159 A CA -0.048 52.009 52.037 0.034 0.000 0.907 159 A CB 0.167 19.165 19.000 -0.003 0.000 0.967 159 A HN 0.210 nan 8.150 nan 0.000 0.512 160 S N 0.073 115.814 115.700 0.069 0.000 2.554 160 S HA 0.424 4.894 4.470 -0.000 0.000 0.278 160 S C -1.847 172.813 174.600 0.099 0.000 1.242 160 S CA -1.347 56.900 58.200 0.078 0.000 1.051 160 S CB 1.094 64.346 63.200 0.087 0.000 0.986 160 S HN 0.061 nan 8.310 nan 0.000 0.502 161 P HA 0.029 nan 4.420 nan 0.000 0.221 161 P C 1.351 178.836 177.300 0.307 0.000 1.145 161 P CA 0.912 64.076 63.100 0.106 0.000 0.795 161 P CB -0.149 31.596 31.700 0.075 0.000 0.775 162 G N -0.023 108.944 108.800 0.278 0.000 2.471 162 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 162 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 162 G C 1.377 176.466 174.900 0.315 0.000 1.125 162 G CA 0.904 46.191 45.100 0.312 0.000 0.775 162 G HN 0.416 nan 8.290 nan 0.000 0.548 163 S N -1.890 113.979 115.700 0.282 0.000 2.631 163 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 163 S C 0.584 175.480 174.600 0.493 0.000 0.958 163 S CA -0.232 58.155 58.200 0.312 0.000 0.920 163 S CB -0.253 63.105 63.200 0.262 0.000 0.776 163 S HN 0.162 nan 8.310 nan 0.000 0.517 164 c N 2.507 121.388 118.600 0.470 0.000 2.647 164 c HA 0.555 5.125 4.570 -0.000 0.000 0.273 164 c C -0.223 174.227 174.090 0.601 0.000 1.088 164 c CA -1.100 55.532 56.329 0.504 0.000 1.529 164 c CB -1.306 41.390 42.510 0.310 0.000 1.810 164 c HN 0.630 nan 8.230 nan 0.000 0.422 165 L N 4.920 126.488 121.223 0.574 0.000 2.331 165 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 165 L C 1.414 178.574 176.870 0.484 0.000 1.106 165 L CA 0.153 55.268 54.840 0.458 0.000 0.824 165 L CB 1.140 43.405 42.059 0.343 0.000 1.142 165 L HN 0.669 nan 8.230 nan 0.000 0.443 166 E N 1.662 122.043 120.200 0.302 0.000 2.204 166 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 166 E C -0.192 176.616 176.600 0.347 0.000 0.989 166 E CA 0.913 57.471 56.400 0.263 0.000 0.824 166 E CB 0.237 29.940 29.700 0.005 0.000 0.756 166 E HN 0.580 nan 8.360 nan 0.000 0.477 167 E N 0.331 120.694 120.200 0.271 0.000 2.191 167 E HA 0.201 4.551 4.350 -0.000 0.000 0.263 167 E C -1.331 175.312 176.600 0.072 0.000 0.881 167 E CA -0.621 55.891 56.400 0.186 0.000 0.757 167 E CB 1.373 31.127 29.700 0.090 0.000 1.147 167 E HN -0.039 nan 8.360 nan 0.000 0.414 168 F N 4.065 123.785 119.950 -0.382 0.000 2.484 168 F HA 0.266 4.793 4.527 -0.000 0.000 0.360 168 F C -0.278 175.317 175.800 -0.341 0.000 1.101 168 F CA 0.021 57.638 58.000 -0.640 0.000 1.251 168 F CB 0.436 38.605 39.000 -1.386 0.000 1.132 168 F HN 0.259 nan 8.300 nan 0.000 0.570 169 R N 3.805 123.646 120.500 -1.099 0.000 2.564 169 R HA 0.156 4.496 4.340 -0.000 0.000 0.284 169 R C 0.537 176.386 176.300 -0.753 0.000 1.031 169 R CA 0.046 55.766 56.100 -0.633 0.000 0.904 169 R CB 1.529 31.695 30.300 -0.223 0.000 1.199 169 R HN 0.787 nan 8.270 nan 0.000 0.443 170 S N 0.776 116.209 115.700 -0.444 0.000 2.402 170 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 170 S C 0.955 175.536 174.600 -0.032 0.000 1.021 170 S CA 0.840 58.930 58.200 -0.184 0.000 0.974 170 S CB 0.230 63.401 63.200 -0.048 0.000 0.800 170 S HN 0.623 nan 8.310 nan 0.000 0.484 171 A N 2.458 125.235 122.820 -0.071 0.000 2.802 171 A HA 0.603 4.922 4.320 -0.000 0.000 0.344 171 A C -1.775 175.839 177.584 0.051 0.000 1.215 171 A CA -1.406 50.620 52.037 -0.019 0.000 0.821 171 A CB 0.863 19.807 19.000 -0.093 0.000 1.099 171 A HN 0.357 nan 8.150 nan 0.000 0.479 172 P HA 0.114 nan 4.420 nan 0.000 0.249 172 P C -0.254 177.198 177.300 0.253 0.000 1.229 172 P CA 0.514 63.669 63.100 0.091 0.000 0.788 172 P CB -0.348 31.291 31.700 -0.102 0.000 1.072 173 F N -1.351 118.708 119.950 0.182 0.000 2.626 173 F HA 0.697 5.224 4.527 -0.000 0.000 0.311 173 F C -1.233 174.646 175.800 0.131 0.000 1.088 173 F CA -2.131 55.971 58.000 0.171 0.000 0.949 173 F CB 0.959 40.039 39.000 0.133 0.000 1.322 173 F HN -0.315 nan 8.300 nan 0.000 0.461 174 I N 1.394 122.054 120.570 0.151 0.000 2.740 174 I HA 0.421 4.591 4.170 -0.000 0.000 0.303 174 I C -1.123 175.069 176.117 0.125 0.000 1.044 174 I CA -0.696 60.475 61.300 -0.214 0.000 1.064 174 I CB 2.029 39.771 38.000 -0.430 0.000 1.249 174 I HN 0.952 nan 8.210 nan 0.000 0.433 175 E N 6.182 126.384 120.200 0.003 0.000 2.175 175 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 175 E C -1.724 174.654 176.600 -0.370 0.000 0.969 175 E CA -0.571 55.714 56.400 -0.192 0.000 0.796 175 E CB 1.274 31.004 29.700 0.049 0.000 1.104 175 E HN 0.655 nan 8.360 nan 0.000 0.395 176 c N 3.229 121.510 118.600 -0.531 0.000 2.779 176 c HA 0.608 5.178 4.570 -0.000 0.000 0.314 176 c C -0.841 172.802 174.090 -0.746 0.000 1.231 176 c CA -0.700 55.315 56.329 -0.523 0.000 1.652 176 c CB 0.853 43.306 42.510 -0.094 0.000 2.198 176 c HN 0.883 nan 8.230 nan 0.000 0.483 177 H N -0.905 118.076 119.070 -0.148 0.000 2.834 177 H HA 0.485 5.040 4.556 -0.000 0.000 0.369 177 H C 1.072 176.255 175.328 -0.241 0.000 1.174 177 H CA -0.075 55.818 56.048 -0.258 0.000 1.165 177 H CB 0.810 30.382 29.762 -0.317 0.000 1.820 177 H HN 0.743 nan 8.280 nan 0.000 0.558 178 G N 0.213 108.915 108.800 -0.163 0.000 2.479 178 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 178 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 178 G C 1.256 176.025 174.900 -0.219 0.000 1.115 178 G CA 0.785 45.728 45.100 -0.260 0.000 0.757 178 G HN 0.712 nan 8.290 nan 0.000 0.560 179 R N -0.269 120.148 120.500 -0.138 0.000 2.323 179 R HA 0.317 4.657 4.340 -0.000 0.000 0.198 179 R C 1.562 177.816 176.300 -0.077 0.000 0.988 179 R CA 0.819 56.851 56.100 -0.113 0.000 1.041 179 R CB -0.222 30.017 30.300 -0.103 0.000 0.926 179 R HN 0.390 nan 8.270 nan 0.000 0.476 180 G N 0.683 109.442 108.800 -0.068 0.000 2.176 180 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 180 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 180 G C 0.186 175.081 174.900 -0.008 0.000 0.986 180 G CA 0.257 45.331 45.100 -0.043 0.000 0.643 180 G HN 0.591 nan 8.290 nan 0.000 0.522 181 T N -1.845 112.731 114.554 0.037 0.000 2.929 181 T HA 0.713 5.062 4.350 -0.000 0.000 0.284 181 T C 0.054 174.784 174.700 0.051 0.000 1.014 181 T CA -0.202 61.944 62.100 0.075 0.000 1.051 181 T CB 2.732 71.688 68.868 0.147 0.000 1.028 181 T HN 0.760 nan 8.240 nan 0.000 0.485 182 c N 2.026 120.611 118.600 -0.025 0.000 2.994 182 c HA 0.950 5.520 4.570 -0.000 0.000 0.305 182 c C -0.300 173.709 174.090 -0.134 0.000 1.251 182 c CA -0.623 55.631 56.329 -0.124 0.000 1.478 182 c CB 1.762 44.165 42.510 -0.178 0.000 1.922 182 c HN 1.155 nan 8.230 nan 0.000 0.472 183 N N -0.724 117.895 118.700 -0.136 0.000 3.533 183 N HA 0.344 5.084 4.740 -0.000 0.000 0.229 183 N C -2.136 173.201 175.510 -0.288 0.000 1.418 183 N CA -0.564 52.338 53.050 -0.247 0.000 0.880 183 N CB 0.568 38.902 38.487 -0.255 0.000 1.415 183 N HN 0.607 nan 8.380 nan 0.000 0.491 184 Y N 0.618 120.744 120.300 -0.290 0.000 2.352 184 Y HA 0.521 5.071 4.550 -0.000 0.000 0.326 184 Y C -0.390 175.258 175.900 -0.420 0.000 1.166 184 Y CA 0.136 58.130 58.100 -0.178 0.000 1.182 184 Y CB 0.967 39.348 38.460 -0.132 0.000 1.216 184 Y HN 0.345 nan 8.280 nan 0.000 0.474 185 Y N -0.730 119.684 120.300 0.191 0.000 2.536 185 Y HA 0.480 5.030 4.550 -0.000 0.000 0.347 185 Y C 0.811 176.794 175.900 0.137 0.000 1.000 185 Y CA -1.002 57.190 58.100 0.152 0.000 1.051 185 Y CB 1.880 40.436 38.460 0.160 0.000 1.259 185 Y HN 0.670 nan 8.280 nan 0.000 0.468 186 A N 1.293 124.253 122.820 0.233 0.000 2.024 186 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 186 A C 1.463 179.174 177.584 0.211 0.000 1.164 186 A CA 2.052 54.201 52.037 0.188 0.000 0.643 186 A CB -0.653 18.437 19.000 0.150 0.000 0.806 186 A HN 0.786 nan 8.150 nan 0.000 0.451 187 N N 0.068 118.861 118.700 0.155 0.000 2.276 187 N HA 0.300 5.040 4.740 -0.000 0.000 0.212 187 N C 0.112 175.570 175.510 -0.086 0.000 1.127 187 N CA 0.548 53.547 53.050 -0.085 0.000 0.834 187 N CB -0.358 38.056 38.487 -0.120 0.000 1.014 187 N HN 0.280 nan 8.380 nan 0.000 0.491 188 A N 1.058 123.991 122.820 0.189 0.000 2.437 188 A HA 0.311 4.631 4.320 -0.000 0.000 0.303 188 A C -0.813 177.034 177.584 0.437 0.000 1.324 188 A CA -0.510 51.690 52.037 0.272 0.000 0.983 188 A CB -0.463 18.573 19.000 0.061 0.000 1.142 188 A HN 0.396 nan 8.150 nan 0.000 0.541 189 Y N 1.870 122.368 120.300 0.330 0.000 2.342 189 Y HA 0.441 4.991 4.550 -0.000 0.000 0.334 189 Y C 0.816 176.922 175.900 0.342 0.000 1.067 189 Y CA -0.834 57.384 58.100 0.196 0.000 1.128 189 Y CB 2.111 40.599 38.460 0.046 0.000 1.200 189 Y HN 0.740 nan 8.280 nan 0.000 0.464 190 S N 2.738 118.646 115.700 0.347 0.000 2.473 190 S HA 0.635 5.105 4.470 -0.000 0.000 0.307 190 S C -1.243 173.417 174.600 0.101 0.000 1.094 190 S CA -0.716 57.745 58.200 0.435 0.000 1.070 190 S CB 0.719 64.244 63.200 0.542 0.000 1.019 190 S HN 0.399 nan 8.310 nan 0.000 0.480 191 F N 1.812 121.794 119.950 0.052 0.000 2.436 191 F HA 0.707 5.234 4.527 -0.000 0.000 0.340 191 F C -0.533 175.174 175.800 -0.155 0.000 1.113 191 F CA -0.672 57.346 58.000 0.031 0.000 1.022 191 F CB 1.220 40.196 39.000 -0.040 0.000 1.128 191 F HN 0.634 nan 8.300 nan 0.000 0.466 192 W N 3.208 124.716 121.300 0.347 0.000 2.950 192 W HA 0.648 5.308 4.660 -0.000 0.000 0.340 192 W C -1.155 175.488 176.519 0.206 0.000 1.139 192 W CA -0.986 56.553 57.345 0.323 0.000 1.188 192 W CB 0.874 30.580 29.460 0.409 0.000 1.426 192 W HN 0.188 nan 8.180 nan 0.000 0.531 193 L N 3.022 124.462 121.223 0.362 0.000 2.453 193 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 193 L C 0.797 177.810 176.870 0.238 0.000 1.182 193 L CA -0.206 54.754 54.840 0.199 0.000 0.858 193 L CB 0.071 42.173 42.059 0.073 0.000 1.120 193 L HN 0.644 nan 8.230 nan 0.000 0.474 194 A N 2.406 125.329 122.820 0.171 0.000 2.252 194 A HA 0.574 4.894 4.320 -0.000 0.000 0.305 194 A C 0.170 177.816 177.584 0.104 0.000 1.097 194 A CA -0.440 51.691 52.037 0.156 0.000 0.849 194 A CB 0.707 19.793 19.000 0.144 0.000 1.142 194 A HN 0.718 nan 8.150 nan 0.000 0.499 195 T N -0.238 114.362 114.554 0.077 0.000 2.869 195 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 195 T C -0.228 174.477 174.700 0.008 0.000 0.987 195 T CA -0.299 61.812 62.100 0.018 0.000 1.109 195 T CB 0.258 69.095 68.868 -0.051 0.000 0.932 195 T HN 0.332 nan 8.240 nan 0.000 0.518 196 I N 2.120 122.690 120.570 0.000 0.000 2.499 196 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 196 I C 0.033 176.143 176.117 -0.012 0.000 1.048 196 I CA -0.960 60.336 61.300 -0.007 0.000 1.062 196 I CB 1.841 39.833 38.000 -0.013 0.000 1.238 196 I HN 0.695 nan 8.210 nan 0.000 0.426 197 E N 4.732 124.924 120.200 -0.013 0.000 2.289 197 E HA 0.210 4.560 4.350 -0.000 0.000 0.278 197 E C 1.027 177.630 176.600 0.005 0.000 1.032 197 E CA -0.183 56.213 56.400 -0.007 0.000 0.854 197 E CB 1.406 31.102 29.700 -0.008 0.000 1.046 197 E HN 0.386 nan 8.360 nan 0.000 0.409 198 R N 1.340 121.847 120.500 0.012 0.000 2.154 198 R HA -0.192 4.148 4.340 -0.000 0.000 0.248 198 R C 2.004 178.333 176.300 0.049 0.000 1.155 198 R CA 2.013 58.130 56.100 0.029 0.000 0.979 198 R CB 0.018 30.334 30.300 0.027 0.000 0.869 198 R HN 0.483 nan 8.270 nan 0.000 0.452 199 S N -0.367 115.357 115.700 0.039 0.000 2.527 199 S HA 0.014 4.484 4.470 -0.000 0.000 0.222 199 S C 1.001 175.635 174.600 0.058 0.000 0.985 199 S CA 0.364 58.594 58.200 0.050 0.000 0.921 199 S CB 0.270 63.489 63.200 0.032 0.000 0.772 199 S HN 0.218 nan 8.310 nan 0.000 0.529 200 E N 1.091 121.313 120.200 0.038 0.000 2.474 200 E HA 0.271 4.621 4.350 -0.000 0.000 0.195 200 E C 1.524 178.127 176.600 0.005 0.000 1.039 200 E CA -0.038 56.379 56.400 0.029 0.000 0.881 200 E CB -0.432 29.275 29.700 0.012 0.000 0.970 200 E HN 0.567 nan 8.360 nan 0.000 0.486 201 M N -0.163 119.438 119.600 0.002 0.000 2.089 201 M HA -0.174 4.305 4.480 -0.000 0.000 0.257 201 M C 0.660 176.754 176.300 -0.344 0.000 1.071 201 M CA 1.789 57.000 55.300 -0.148 0.000 1.096 201 M CB -0.342 32.212 32.600 -0.076 0.000 1.330 201 M HN 0.008 nan 8.290 nan 0.000 0.403 202 F N 0.429 120.383 119.950 0.007 0.000 2.983 202 F HA 0.285 4.812 4.527 -0.000 0.000 0.307 202 F C 0.117 175.922 175.800 0.008 0.000 1.218 202 F CA -0.334 57.669 58.000 0.007 0.000 1.323 202 F CB 0.095 39.098 39.000 0.004 0.000 0.989 202 F HN -0.218 nan 8.300 nan 0.000 0.509 203 K N 0.542 120.991 120.400 0.082 0.000 2.385 203 K HA 0.312 4.632 4.320 -0.000 0.000 0.248 203 K C -0.382 176.234 176.600 0.028 0.000 0.955 203 K CA -1.069 55.255 56.287 0.063 0.000 0.816 203 K CB 2.168 34.700 32.500 0.053 0.000 1.250 203 K HN 0.020 nan 8.250 nan 0.000 0.434 204 K N 2.469 122.887 120.400 0.030 0.000 2.484 204 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 204 K C -2.064 174.546 176.600 0.015 0.000 1.013 204 K CA -0.871 55.427 56.287 0.019 0.000 1.029 204 K CB 0.080 32.593 32.500 0.022 0.000 0.902 204 K HN 0.172 nan 8.250 nan 0.000 0.481 205 P HA 0.019 nan 4.420 nan 0.000 0.269 205 P C -1.137 176.177 177.300 0.023 0.000 1.209 205 P CA -0.061 63.048 63.100 0.016 0.000 0.776 205 P CB 0.751 32.460 31.700 0.014 0.000 0.876 206 T N 4.359 118.932 114.554 0.032 0.000 2.727 206 T HA 0.315 4.665 4.350 -0.000 0.000 0.298 206 T C -1.967 172.749 174.700 0.027 0.000 0.942 206 T CA -1.012 61.108 62.100 0.032 0.000 0.997 206 T CB -0.195 68.699 68.868 0.043 0.000 0.917 206 T HN 0.303 nan 8.240 nan 0.000 0.487 207 P HA 0.281 nan 4.420 nan 0.000 0.267 207 P C -0.639 176.642 177.300 -0.032 0.000 1.201 207 P CA -0.182 62.913 63.100 -0.009 0.000 0.775 207 P CB 0.487 32.183 31.700 -0.007 0.000 0.854 208 S N 0.303 115.955 115.700 -0.080 0.000 2.603 208 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 208 S C -1.176 173.324 174.600 -0.167 0.000 1.168 208 S CA -0.556 57.552 58.200 -0.153 0.000 0.963 208 S CB 0.763 63.769 63.200 -0.325 0.000 1.078 208 S HN 0.317 nan 8.310 nan 0.000 0.477 209 T N 5.607 120.083 114.554 -0.130 0.000 2.772 209 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 209 T C -0.581 174.049 174.700 -0.116 0.000 0.994 209 T CA -0.376 61.659 62.100 -0.108 0.000 0.951 209 T CB 0.374 69.201 68.868 -0.067 0.000 0.933 209 T HN 0.517 nan 8.240 nan 0.000 0.447 210 L N 3.480 124.626 121.223 -0.127 0.000 2.317 210 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 210 L C 0.395 177.221 176.870 -0.073 0.000 1.024 210 L CA -0.966 53.808 54.840 -0.110 0.000 0.810 210 L CB 1.444 43.420 42.059 -0.138 0.000 1.240 210 L HN 0.366 nan 8.230 nan 0.000 0.427 211 K N 1.262 121.627 120.400 -0.057 0.000 2.211 211 K HA 0.679 4.999 4.320 -0.000 0.000 0.237 211 K C -0.241 176.334 176.600 -0.041 0.000 1.002 211 K CA -0.853 55.409 56.287 -0.042 0.000 0.885 211 K CB 1.646 34.126 32.500 -0.034 0.000 1.136 211 K HN 0.670 nan 8.250 nan 0.000 0.448 212 A N 0.512 123.313 122.820 -0.032 0.000 2.566 212 A HA 0.343 4.663 4.320 -0.000 0.000 0.245 212 A C 1.090 178.654 177.584 -0.034 0.000 1.056 212 A CA 1.275 53.295 52.037 -0.029 0.000 0.757 212 A CB -1.017 17.968 19.000 -0.025 0.000 0.979 212 A HN 0.905 nan 8.150 nan 0.000 0.508 213 G N 1.455 110.230 108.800 -0.043 0.000 2.278 213 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.210 213 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.210 213 G C 0.441 175.307 174.900 -0.056 0.000 1.000 213 G CA 0.663 45.737 45.100 -0.044 0.000 0.635 213 G HN 1.347 nan 8.290 nan 0.000 0.495 214 E N 0.497 120.658 120.200 -0.065 0.000 2.641 214 E HA 0.396 4.746 4.350 -0.000 0.000 0.224 214 E C 2.038 178.576 176.600 -0.104 0.000 0.951 214 E CA -0.137 56.224 56.400 -0.065 0.000 1.102 214 E CB -0.146 29.532 29.700 -0.036 0.000 1.091 214 E HN 0.397 nan 8.360 nan 0.000 0.507 215 L N 0.895 122.024 121.223 -0.156 0.000 2.127 215 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 215 L C 2.337 178.942 176.870 -0.441 0.000 1.089 215 L CA 1.416 56.109 54.840 -0.245 0.000 0.757 215 L CB -0.483 41.461 42.059 -0.191 0.000 0.899 215 L HN 0.115 nan 8.230 nan 0.000 0.434 216 R N -0.275 119.917 120.500 -0.513 0.000 2.307 216 R HA -0.054 4.286 4.340 -0.000 0.000 0.199 216 R C 2.256 178.437 176.300 -0.198 0.000 1.000 216 R CA 1.174 56.960 56.100 -0.524 0.000 1.023 216 R CB -0.409 29.628 30.300 -0.439 0.000 0.908 216 R HN 0.508 nan 8.270 nan 0.000 0.473 217 T N -2.404 112.094 114.554 -0.094 0.000 2.881 217 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 217 T C 1.060 175.742 174.700 -0.030 0.000 1.068 217 T CA 1.228 63.320 62.100 -0.014 0.000 1.131 217 T CB -0.130 68.779 68.868 0.069 0.000 0.871 217 T HN 0.309 nan 8.240 nan 0.000 0.479 218 H N -0.377 118.631 119.070 -0.103 0.000 2.674 218 H HA 0.547 5.103 4.556 -0.000 0.000 0.274 218 H C -0.344 174.965 175.328 -0.032 0.000 1.121 218 H CA -0.578 55.438 56.048 -0.053 0.000 1.132 218 H CB 0.464 30.203 29.762 -0.038 0.000 1.606 218 H HN 0.218 nan 8.280 nan 0.000 0.558 219 V N 1.062 120.986 119.914 0.017 0.000 2.407 219 V HA 0.167 4.286 4.120 -0.000 0.000 0.278 219 V C 0.660 176.835 176.094 0.135 0.000 1.037 219 V CA -0.713 61.625 62.300 0.063 0.000 0.900 219 V CB 1.569 33.316 31.823 -0.126 0.000 0.983 219 V HN 0.322 nan 8.190 nan 0.000 0.459 220 S N 5.708 121.527 115.700 0.198 0.000 2.572 220 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 220 S C 0.148 174.867 174.600 0.198 0.000 1.341 220 S CA -0.456 57.850 58.200 0.176 0.000 1.043 220 S CB 0.234 63.549 63.200 0.191 0.000 0.887 220 S HN 0.626 nan 8.310 nan 0.000 0.516 221 R N 1.470 122.028 120.500 0.096 0.000 2.674 221 R HA 0.684 5.024 4.340 -0.000 0.000 0.266 221 R C -0.159 176.180 176.300 0.065 0.000 1.016 221 R CA -0.607 55.494 56.100 0.002 0.000 1.062 221 R CB 0.461 30.697 30.300 -0.107 0.000 1.142 221 R HN 0.897 nan 8.270 nan 0.000 0.517 222 c N -1.276 117.325 118.600 0.001 0.000 3.318 222 c HA 0.707 5.277 4.570 -0.000 0.000 0.322 222 c C -0.948 173.079 174.090 -0.105 0.000 1.398 222 c CA -0.915 55.359 56.329 -0.092 0.000 1.339 222 c CB 1.880 44.301 42.510 -0.148 0.000 1.668 222 c HN 0.807 nan 8.230 nan 0.000 0.462 223 Q N 0.697 120.383 119.800 -0.190 0.000 2.331 223 Q HA 0.699 5.039 4.340 -0.000 0.000 0.272 223 Q C -1.757 174.064 176.000 -0.298 0.000 1.062 223 Q CA -0.436 55.259 55.803 -0.180 0.000 0.806 223 Q CB 2.370 31.028 28.738 -0.134 0.000 1.312 223 Q HN 0.794 nan 8.270 nan 0.000 0.431 224 V N 3.289 122.932 119.914 -0.452 0.000 2.407 224 V HA 0.490 4.610 4.120 -0.000 0.000 0.278 224 V C -0.432 175.428 176.094 -0.389 0.000 1.037 224 V CA -0.359 61.580 62.300 -0.602 0.000 0.900 224 V CB 0.998 32.010 31.823 -1.353 0.000 0.983 224 V HN 0.881 nan 8.190 nan 0.000 0.459 225 c N 5.511 123.980 118.600 -0.218 0.000 2.707 225 c HA 0.736 5.306 4.570 -0.000 0.000 0.313 225 c C -0.080 174.128 174.090 0.196 0.000 1.209 225 c CA -0.916 55.411 56.329 -0.002 0.000 1.635 225 c CB 1.578 44.116 42.510 0.047 0.000 2.206 225 c HN 0.926 nan 8.230 nan 0.000 0.485 226 M N 2.179 121.894 119.600 0.193 0.000 2.393 226 M HA 0.498 4.978 4.480 -0.000 0.000 0.316 226 M C -0.314 175.865 176.300 -0.201 0.000 1.087 226 M CA -0.299 55.029 55.300 0.048 0.000 0.937 226 M CB 1.036 33.607 32.600 -0.047 0.000 1.668 226 M HN 0.655 nan 8.290 nan 0.000 0.438 227 R N 4.087 124.091 120.500 -0.826 0.000 2.489 227 R HA 0.247 4.587 4.340 -0.000 0.000 0.287 227 R C -0.375 175.549 176.300 -0.628 0.000 1.053 227 R CA 0.432 55.729 56.100 -1.338 0.000 1.036 227 R CB 0.164 29.516 30.300 -1.580 0.000 0.966 227 R HN 0.829 nan 8.270 nan 0.000 0.432 228 R N 0.000 120.212 120.500 -0.480 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 55.944 56.100 -0.261 0.000 0.921 228 R CB 0.000 30.201 30.300 -0.164 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535