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 1m3d_1_L DATA FIRST_RESID 5 DATA SEQUENCE YLLVKHSQTD QEPMcPVGMN KLWSGYSLLY FEGQEKAHNQ DLGLAGScLA DATA SEQUENCE RFSTMPFLYc NPGDVcYYAS RNDKSYWLST TAPLPMMPVA EEDIRPYISR DATA SEQUENCE cSVcEAPAVA IAVHSQDVSI PHcPAGWRSL WIGYSFLMHT AAGDEGGGQS DATA SEQUENCE LVSPGScLED FRATPFIEcN GARGTcHYYA NKYSFWLTTI PEQSFQGTPS DATA SEQUENCE ADTLKAGLIR THISRcQVcM KN 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 5 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 5 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 6 L N 6.241 126.955 121.223 -0.848 0.000 2.313 6 L HA 0.547 4.887 4.340 0.000 0.000 0.283 6 L C -1.134 175.318 176.870 -0.696 0.000 1.013 6 L CA -1.119 53.378 54.840 -0.570 0.000 0.816 6 L CB 1.653 43.475 42.059 -0.396 0.000 1.236 6 L HN 0.573 nan 8.230 nan 0.000 0.419 7 L N 4.848 125.955 121.223 -0.193 0.000 2.275 7 L HA 0.533 4.874 4.340 0.000 0.000 0.288 7 L C -0.578 176.263 176.870 -0.050 0.000 1.046 7 L CA -0.120 54.749 54.840 0.048 0.000 0.805 7 L CB 1.609 43.791 42.059 0.205 0.000 1.193 7 L HN 0.267 nan 8.230 nan 0.000 0.426 8 V N 5.447 125.357 119.914 -0.006 0.000 2.417 8 V HA 0.526 4.647 4.120 0.000 0.000 0.291 8 V C -0.152 175.893 176.094 -0.081 0.000 1.024 8 V CA -0.765 61.468 62.300 -0.111 0.000 0.861 8 V CB 1.379 33.140 31.823 -0.103 0.000 0.985 8 V HN 0.692 nan 8.190 nan 0.000 0.436 9 K N 3.695 123.946 120.400 -0.249 0.000 2.345 9 K HA 0.581 4.901 4.320 0.000 0.000 0.255 9 K C -1.221 175.123 176.600 -0.427 0.000 0.934 9 K CA -0.841 55.273 56.287 -0.288 0.000 0.801 9 K CB 1.894 34.259 32.500 -0.225 0.000 1.137 9 K HN 0.691 nan 8.250 nan 0.000 0.424 10 H N 1.201 120.211 119.070 -0.100 0.000 2.511 10 H HA 0.064 4.620 4.556 0.000 0.000 0.328 10 H C 0.897 176.168 175.328 -0.095 0.000 1.044 10 H CA -0.253 55.768 56.048 -0.044 0.000 1.212 10 H CB 2.012 31.788 29.762 0.024 0.000 1.428 10 H HN 0.789 nan 8.280 nan 0.000 0.483 11 S N 2.239 117.951 115.700 0.020 0.000 2.414 11 S HA -0.131 4.339 4.470 0.000 0.000 0.227 11 S C 0.807 175.409 174.600 0.003 0.000 1.022 11 S CA 0.567 58.751 58.200 -0.027 0.000 0.958 11 S CB 0.126 63.305 63.200 -0.034 0.000 0.797 11 S HN 0.772 nan 8.310 nan 0.000 0.493 12 Q N 0.863 120.696 119.800 0.054 0.000 2.489 12 Q HA -0.152 4.189 4.340 0.000 0.000 0.259 12 Q C -0.042 175.977 176.000 0.032 0.000 0.934 12 Q CA 1.013 56.849 55.803 0.055 0.000 1.131 12 Q CB -2.418 26.340 28.738 0.033 0.000 1.472 12 Q HN 0.936 nan 8.270 nan 0.000 0.560 13 T N -4.244 110.322 114.554 0.020 0.000 2.812 13 T HA 0.395 4.745 4.350 0.000 0.000 0.294 13 T C 0.289 174.984 174.700 -0.008 0.000 1.159 13 T CA -0.327 61.770 62.100 -0.004 0.000 1.008 13 T CB 1.453 70.308 68.868 -0.021 0.000 1.289 13 T HN 0.083 nan 8.240 nan 0.000 0.514 14 D N -0.155 120.227 120.400 -0.030 0.000 2.324 14 D HA 0.033 4.673 4.640 0.000 0.000 0.235 14 D C -0.110 176.165 176.300 -0.042 0.000 1.095 14 D CA -0.012 53.968 54.000 -0.034 0.000 0.871 14 D CB 0.060 40.827 40.800 -0.055 0.000 0.906 14 D HN 0.393 nan 8.370 nan 0.000 0.522 15 Q N 0.978 120.753 119.800 -0.042 0.000 2.316 15 Q HA 0.194 4.534 4.340 0.000 0.000 0.264 15 Q C -0.263 175.702 176.000 -0.059 0.000 0.987 15 Q CA -0.527 55.248 55.803 -0.048 0.000 0.852 15 Q CB 2.249 30.963 28.738 -0.039 0.000 1.287 15 Q HN 0.393 nan 8.270 nan 0.000 0.448 16 E N 4.741 124.898 120.200 -0.072 0.000 2.465 16 E HA 0.042 4.392 4.350 0.000 0.000 0.260 16 E C -1.894 174.665 176.600 -0.068 0.000 0.980 16 E CA -1.096 55.255 56.400 -0.082 0.000 0.927 16 E CB 0.574 30.228 29.700 -0.077 0.000 0.934 16 E HN 0.204 nan 8.360 nan 0.000 0.459 17 P HA 0.045 nan 4.420 nan 0.000 0.274 17 P C -0.608 176.650 177.300 -0.070 0.000 1.231 17 P CA -0.009 63.042 63.100 -0.081 0.000 0.790 17 P CB 0.769 32.402 31.700 -0.111 0.000 0.951 18 M N 1.341 120.909 119.600 -0.054 0.000 2.233 18 M HA 0.206 4.686 4.480 0.000 0.000 0.355 18 M C 0.165 176.445 176.300 -0.033 0.000 1.191 18 M CA -0.352 54.925 55.300 -0.038 0.000 1.101 18 M CB 0.868 33.455 32.600 -0.023 0.000 1.592 18 M HN 0.331 nan 8.290 nan 0.000 0.461 19 c N 4.326 122.908 118.600 -0.030 0.000 2.652 19 c HA 0.310 4.880 4.570 0.000 0.000 0.412 19 c C -1.603 172.491 174.090 0.007 0.000 1.294 19 c CA -0.814 55.504 56.329 -0.017 0.000 2.127 19 c CB -0.365 42.129 42.510 -0.027 0.000 2.691 19 c HN 0.567 nan 8.230 nan 0.000 0.615 20 P HA 0.101 nan 4.420 nan 0.000 0.268 20 P C -0.664 176.651 177.300 0.026 0.000 1.208 20 P CA -0.118 63.007 63.100 0.041 0.000 0.777 20 P CB 0.248 31.987 31.700 0.066 0.000 0.875 21 V N 2.124 122.052 119.914 0.023 0.000 2.599 21 V HA 0.257 4.377 4.120 0.000 0.000 0.300 21 V C 1.638 177.741 176.094 0.015 0.000 1.034 21 V CA 1.831 64.140 62.300 0.016 0.000 1.115 21 V CB -0.293 31.539 31.823 0.014 0.000 0.934 21 V HN 1.047 nan 8.190 nan 0.000 0.485 22 G N 4.200 113.007 108.800 0.011 0.000 2.213 22 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 22 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 22 G C 0.059 174.966 174.900 0.012 0.000 0.991 22 G CA 0.098 45.204 45.100 0.010 0.000 0.629 22 G HN 0.553 nan 8.290 nan 0.000 0.517 23 M N 2.030 121.638 119.600 0.014 0.000 2.101 23 M HA 0.339 4.819 4.480 0.000 0.000 0.340 23 M C -0.389 175.913 176.300 0.002 0.000 1.057 23 M CA -0.626 54.682 55.300 0.013 0.000 0.984 23 M CB 1.013 33.627 32.600 0.022 0.000 1.560 23 M HN 0.074 nan 8.290 nan 0.000 0.435 24 N N 3.446 122.147 118.700 0.002 0.000 2.497 24 N HA 0.084 4.824 4.740 0.000 0.000 0.268 24 N C -0.488 175.010 175.510 -0.019 0.000 1.171 24 N CA 0.087 53.137 53.050 -0.000 0.000 0.948 24 N CB 1.113 39.606 38.487 0.010 0.000 1.069 24 N HN 0.539 nan 8.380 nan 0.000 0.460 25 K N 2.504 122.893 120.400 -0.019 0.000 2.312 25 K HA 0.076 4.397 4.320 0.000 0.000 0.287 25 K C 0.626 177.219 176.600 -0.012 0.000 1.062 25 K CA -0.455 55.805 56.287 -0.045 0.000 0.934 25 K CB 0.548 33.029 32.500 -0.031 0.000 1.027 25 K HN 0.314 nan 8.250 nan 0.000 0.478 26 L N 4.616 125.804 121.223 -0.059 0.000 2.131 26 L HA 0.129 4.469 4.340 0.000 0.000 0.206 26 L C 0.024 177.077 176.870 0.304 0.000 1.087 26 L CA 0.995 55.891 54.840 0.092 0.000 0.767 26 L CB -0.430 41.655 42.059 0.044 0.000 0.917 26 L HN 0.825 nan 8.230 nan 0.000 0.441 27 W N -3.273 118.034 121.300 0.011 0.000 3.189 27 W HA 0.529 5.189 4.660 0.000 0.000 0.314 27 W C -1.081 175.441 176.519 0.005 0.000 1.204 27 W CA -1.229 56.126 57.345 0.016 0.000 1.171 27 W CB -0.101 29.380 29.460 0.035 0.000 1.394 27 W HN -0.169 nan 8.180 nan 0.000 0.568 28 S N 1.335 117.196 115.700 0.269 0.000 2.664 28 S HA 1.015 5.486 4.470 0.000 0.000 0.304 28 S C -0.221 174.531 174.600 0.253 0.000 1.099 28 S CA -0.112 58.157 58.200 0.114 0.000 1.003 28 S CB 2.018 65.230 63.200 0.020 0.000 1.092 28 S HN 1.889 nan 8.310 nan 0.000 0.525 29 G N -0.225 108.628 108.800 0.090 0.000 2.510 29 G HA2 0.506 4.466 3.960 0.000 0.000 0.277 29 G HA3 0.506 4.466 3.960 0.000 0.000 0.277 29 G C -2.300 172.494 174.900 -0.177 0.000 1.223 29 G CA -0.727 44.435 45.100 0.103 0.000 0.887 29 G HN 0.618 nan 8.290 nan 0.000 0.485 30 Y N 0.605 121.127 120.300 0.370 0.000 2.393 30 Y HA 0.576 5.126 4.550 0.000 0.000 0.341 30 Y C 0.553 176.821 175.900 0.614 0.000 0.988 30 Y CA -0.704 57.643 58.100 0.412 0.000 1.078 30 Y CB 2.420 41.080 38.460 0.334 0.000 1.203 30 Y HN 0.291 nan 8.280 nan 0.000 0.453 31 S N 3.968 120.075 115.700 0.677 0.000 2.465 31 S HA 0.118 4.588 4.470 0.000 0.000 0.307 31 S C -0.447 174.495 174.600 0.571 0.000 1.187 31 S CA -0.296 58.249 58.200 0.575 0.000 1.141 31 S CB -0.472 62.952 63.200 0.373 0.000 1.108 31 S HN 0.437 nan 8.310 nan 0.000 0.525 32 L N 5.195 126.610 121.223 0.321 0.000 2.265 32 L HA 0.410 4.750 4.340 0.000 0.000 0.288 32 L C 0.461 177.202 176.870 -0.215 0.000 1.058 32 L CA -0.042 54.671 54.840 -0.211 0.000 0.809 32 L CB 0.857 42.691 42.059 -0.375 0.000 1.179 32 L HN 0.532 nan 8.230 nan 0.000 0.429 33 L N 5.960 127.031 121.223 -0.253 0.000 2.187 33 L HA 0.351 4.691 4.340 0.000 0.000 0.197 33 L C -0.506 176.318 176.870 -0.076 0.000 1.090 33 L CA 0.926 55.688 54.840 -0.131 0.000 0.781 33 L CB -0.113 41.895 42.059 -0.085 0.000 0.956 33 L HN 0.767 nan 8.230 nan 0.000 0.463 34 Y N -4.239 115.868 120.300 -0.322 0.000 2.677 34 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 34 Y C -1.492 174.376 175.900 -0.053 0.000 1.196 34 Y CA -2.326 55.593 58.100 -0.302 0.000 1.059 34 Y CB 0.046 38.395 38.460 -0.185 0.000 1.315 34 Y HN -0.168 nan 8.280 nan 0.000 0.455 35 F N 1.239 121.214 119.950 0.042 0.000 2.470 35 F HA 0.612 5.139 4.527 0.000 0.000 0.329 35 F C -0.126 175.739 175.800 0.108 0.000 1.072 35 F CA -1.504 56.491 58.000 -0.008 0.000 0.989 35 F CB 2.082 40.886 39.000 -0.327 0.000 1.193 35 F HN 0.684 nan 8.300 nan 0.000 0.481 36 E N 0.721 121.144 120.200 0.371 0.000 2.220 36 E HA 0.578 4.928 4.350 0.000 0.000 0.256 36 E C -0.790 175.954 176.600 0.241 0.000 0.881 36 E CA -0.415 56.169 56.400 0.308 0.000 0.766 36 E CB 1.245 31.166 29.700 0.368 0.000 1.187 36 E HN 0.811 nan 8.360 nan 0.000 0.419 37 G N 3.106 111.969 108.800 0.104 0.000 2.478 37 G HA2 0.237 4.197 3.960 0.000 0.000 0.317 37 G HA3 0.237 4.197 3.960 0.000 0.000 0.317 37 G C -0.311 174.589 174.900 0.000 0.000 1.259 37 G CA -0.367 44.774 45.100 0.068 0.000 0.933 37 G HN 0.500 nan 8.290 nan 0.000 0.478 38 Q N 1.031 120.809 119.800 -0.036 0.000 2.475 38 Q HA -0.200 4.140 4.340 0.000 0.000 0.280 38 Q C 0.402 176.394 176.000 -0.013 0.000 1.234 38 Q CA 1.356 57.119 55.803 -0.065 0.000 0.873 38 Q CB -1.516 27.153 28.738 -0.116 0.000 1.256 38 Q HN 1.119 nan 8.270 nan 0.000 0.475 39 E N -1.773 118.446 120.200 0.030 0.000 2.586 39 E HA -0.259 4.091 4.350 0.000 0.000 0.259 39 E C -0.132 176.498 176.600 0.051 0.000 1.107 39 E CA 1.275 57.708 56.400 0.055 0.000 0.754 39 E CB -0.483 29.235 29.700 0.031 0.000 1.335 39 E HN 0.271 nan 8.360 nan 0.000 0.411 40 K N 0.566 120.999 120.400 0.055 0.000 2.502 40 K HA 0.604 4.924 4.320 0.000 0.000 0.254 40 K C -0.777 175.876 176.600 0.090 0.000 0.947 40 K CA -0.137 56.174 56.287 0.040 0.000 0.834 40 K CB 1.463 33.965 32.500 0.005 0.000 1.112 40 K HN 0.153 nan 8.250 nan 0.000 0.427 41 A N 3.417 126.289 122.820 0.087 0.000 2.354 41 A HA 0.411 4.731 4.320 0.000 0.000 0.269 41 A C -1.043 176.605 177.584 0.105 0.000 1.109 41 A CA -0.125 52.005 52.037 0.155 0.000 0.800 41 A CB 0.100 19.079 19.000 -0.036 0.000 1.045 41 A HN 0.837 nan 8.150 nan 0.000 0.489 42 H N 2.217 121.321 119.070 0.057 0.000 2.906 42 H HA 0.356 4.912 4.556 0.000 0.000 0.324 42 H C -0.622 174.669 175.328 -0.063 0.000 0.973 42 H CA -0.595 55.430 56.048 -0.039 0.000 1.321 42 H CB 0.387 30.123 29.762 -0.043 0.000 1.535 42 H HN 0.735 nan 8.280 nan 0.000 0.518 43 N N 3.427 121.798 118.700 -0.548 0.000 2.495 43 N HA 0.191 4.931 4.740 0.000 0.000 0.280 43 N C -0.684 174.489 175.510 -0.562 0.000 1.168 43 N CA -0.655 52.123 53.050 -0.452 0.000 0.978 43 N CB 1.318 39.610 38.487 -0.325 0.000 1.191 43 N HN 0.565 nan 8.380 nan 0.000 0.497 44 Q N 0.922 120.509 119.800 -0.354 0.000 2.333 44 Q HA 0.174 4.514 4.340 0.000 0.000 0.267 44 Q C -1.023 174.904 176.000 -0.121 0.000 1.012 44 Q CA -0.566 55.090 55.803 -0.244 0.000 0.824 44 Q CB 1.839 30.445 28.738 -0.220 0.000 1.290 44 Q HN 0.505 nan 8.270 nan 0.000 0.449 45 D N 2.762 123.124 120.400 -0.064 0.000 2.401 45 D HA 0.001 4.641 4.640 0.000 0.000 0.254 45 D C 0.929 177.270 176.300 0.068 0.000 1.192 45 D CA 0.137 54.134 54.000 -0.005 0.000 0.885 45 D CB 0.839 41.648 40.800 0.014 0.000 1.147 45 D HN 0.543 nan 8.370 nan 0.000 0.478 46 L N 3.273 124.552 121.223 0.094 0.000 2.450 46 L HA -0.069 4.272 4.340 0.000 0.000 0.224 46 L C 2.148 179.215 176.870 0.328 0.000 1.149 46 L CA 1.019 55.978 54.840 0.198 0.000 0.816 46 L CB -0.068 42.072 42.059 0.135 0.000 0.932 46 L HN 0.498 nan 8.230 nan 0.000 0.449 47 G N -0.804 108.129 108.800 0.223 0.000 2.986 47 G HA2 0.237 4.197 3.960 0.000 0.000 0.213 47 G HA3 0.237 4.197 3.960 0.000 0.000 0.213 47 G C 0.602 175.581 174.900 0.132 0.000 1.156 47 G CA -0.267 44.964 45.100 0.217 0.000 0.763 47 G HN 0.089 nan 8.290 nan 0.000 0.547 48 L N -0.061 121.226 121.223 0.106 0.000 2.334 48 L HA 0.503 4.843 4.340 0.000 0.000 0.272 48 L C 1.722 178.628 176.870 0.060 0.000 1.020 48 L CA -0.913 53.956 54.840 0.049 0.000 0.812 48 L CB 1.882 43.971 42.059 0.049 0.000 1.264 48 L HN 0.034 nan 8.230 nan 0.000 0.439 49 A N 1.874 124.708 122.820 0.023 0.000 2.076 49 A HA -0.109 4.211 4.320 0.000 0.000 0.220 49 A C 1.968 179.703 177.584 0.251 0.000 1.160 49 A CA 1.756 53.837 52.037 0.073 0.000 0.653 49 A CB -0.857 18.178 19.000 0.057 0.000 0.801 49 A HN 1.014 nan 8.150 nan 0.000 0.455 50 G N -0.170 108.741 108.800 0.184 0.000 2.509 50 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 50 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 50 G C 1.647 176.634 174.900 0.146 0.000 1.124 50 G CA 1.316 46.517 45.100 0.169 0.000 0.776 50 G HN 0.874 nan 8.290 nan 0.000 0.547 51 S N -1.787 114.010 115.700 0.163 0.000 2.603 51 S HA 0.100 4.570 4.470 0.000 0.000 0.220 51 S C 0.792 175.598 174.600 0.342 0.000 0.967 51 S CA -0.073 58.236 58.200 0.182 0.000 0.920 51 S CB -0.285 63.044 63.200 0.216 0.000 0.773 51 S HN 0.176 nan 8.310 nan 0.000 0.529 52 c N 2.405 121.222 118.600 0.363 0.000 2.250 52 c HA 0.681 5.251 4.570 0.000 0.000 0.319 52 c C -0.413 174.027 174.090 0.584 0.000 1.124 52 c CA -1.136 55.458 56.329 0.441 0.000 1.527 52 c CB -0.933 41.723 42.510 0.243 0.000 2.001 52 c HN 0.625 nan 8.230 nan 0.000 0.435 53 L N 5.875 127.432 121.223 0.556 0.000 2.260 53 L HA 0.502 4.842 4.340 0.000 0.000 0.289 53 L C 1.321 178.513 176.870 0.536 0.000 1.057 53 L CA 0.462 55.610 54.840 0.514 0.000 0.811 53 L CB 1.228 43.634 42.059 0.579 0.000 1.184 53 L HN 0.797 nan 8.230 nan 0.000 0.429 54 A N 5.863 128.887 122.820 0.341 0.000 1.917 54 A HA -0.097 4.223 4.320 0.000 0.000 0.219 54 A C 1.016 178.840 177.584 0.399 0.000 1.182 54 A CA 1.340 53.557 52.037 0.299 0.000 0.633 54 A CB -0.268 18.753 19.000 0.035 0.000 0.819 54 A HN 0.696 nan 8.150 nan 0.000 0.448 55 R N -1.513 119.186 120.500 0.331 0.000 2.393 55 R HA 0.507 4.847 4.340 0.000 0.000 0.315 55 R C -1.083 175.366 176.300 0.247 0.000 0.952 55 R CA -0.576 55.688 56.100 0.273 0.000 0.842 55 R CB 1.337 31.727 30.300 0.150 0.000 1.163 55 R HN 0.355 nan 8.270 nan 0.000 0.450 56 F N 1.671 121.520 119.950 -0.169 0.000 2.378 56 F HA 0.491 5.018 4.527 0.000 0.000 0.319 56 F C 0.065 175.717 175.800 -0.247 0.000 1.155 56 F CA 0.255 57.994 58.000 -0.435 0.000 1.157 56 F CB 1.454 39.716 39.000 -1.230 0.000 1.252 56 F HN 0.456 nan 8.300 nan 0.000 0.550 57 S N 1.218 116.144 115.700 -1.290 0.000 2.606 57 S HA 0.169 4.639 4.470 0.000 0.000 0.290 57 S C 0.294 174.344 174.600 -0.918 0.000 1.103 57 S CA -0.138 57.608 58.200 -0.757 0.000 0.870 57 S CB 0.462 63.532 63.200 -0.218 0.000 1.077 57 S HN 1.018 nan 8.310 nan 0.000 0.448 58 T N 1.077 115.328 114.554 -0.505 0.000 2.929 58 T HA 0.037 4.387 4.350 0.000 0.000 0.271 58 T C 0.713 175.286 174.700 -0.211 0.000 1.085 58 T CA 1.225 63.172 62.100 -0.254 0.000 1.125 58 T CB -0.281 68.531 68.868 -0.094 0.000 0.874 58 T HN 0.484 nan 8.240 nan 0.000 0.494 59 M N 2.698 122.138 119.600 -0.265 0.000 1.956 59 M HA 0.398 4.879 4.480 0.000 0.000 0.256 59 M C -2.633 173.506 176.300 -0.268 0.000 0.869 59 M CA -3.154 51.895 55.300 -0.419 0.000 0.886 59 M CB 1.972 34.249 32.600 -0.538 0.000 1.739 59 M HN -0.217 nan 8.290 nan 0.000 0.381 60 P HA 0.152 nan 4.420 nan 0.000 0.249 60 P C -0.604 176.691 177.300 -0.009 0.000 1.229 60 P CA 0.412 63.491 63.100 -0.035 0.000 0.788 60 P CB -0.332 31.469 31.700 0.167 0.000 1.072 61 F N 0.107 119.970 119.950 -0.145 0.000 2.650 61 F HA 0.743 5.270 4.527 0.000 0.000 0.320 61 F C -1.069 174.809 175.800 0.131 0.000 1.091 61 F CA -1.941 56.010 58.000 -0.081 0.000 0.962 61 F CB 0.522 39.342 39.000 -0.300 0.000 1.363 61 F HN -0.281 nan 8.300 nan 0.000 0.482 62 L N 0.341 121.792 121.223 0.379 0.000 2.341 62 L HA 0.871 5.211 4.340 0.000 0.000 0.254 62 L C -1.423 175.685 176.870 0.396 0.000 1.040 62 L CA -1.426 53.619 54.840 0.342 0.000 0.837 62 L CB 1.656 43.873 42.059 0.263 0.000 1.425 62 L HN 0.915 nan 8.230 nan 0.000 0.414 63 Y N -1.566 118.860 120.300 0.210 0.000 2.581 63 Y HA 0.913 5.463 4.550 0.000 0.000 0.345 63 Y C -1.176 174.801 175.900 0.127 0.000 1.036 63 Y CA -1.445 56.755 58.100 0.167 0.000 1.042 63 Y CB 1.542 40.109 38.460 0.178 0.000 1.289 63 Y HN 0.904 nan 8.280 nan 0.000 0.471 64 c N 2.471 121.184 118.600 0.188 0.000 2.889 64 c HA 0.707 5.278 4.570 0.000 0.000 0.307 64 c C -0.764 173.438 174.090 0.187 0.000 1.251 64 c CA -0.885 55.468 56.329 0.040 0.000 1.593 64 c CB 1.367 43.882 42.510 0.008 0.000 2.104 64 c HN 1.008 nan 8.230 nan 0.000 0.476 65 N N -0.218 118.550 118.700 0.113 0.000 2.402 65 N HA 0.579 5.319 4.740 0.000 0.000 0.294 65 N C -2.563 172.985 175.510 0.064 0.000 1.203 65 N CA -1.636 51.497 53.050 0.137 0.000 0.838 65 N CB 0.220 38.813 38.487 0.177 0.000 1.306 65 N HN 0.201 nan 8.380 nan 0.000 0.510 66 P HA 0.034 nan 4.420 nan 0.000 0.226 66 P C 0.868 178.180 177.300 0.019 0.000 1.146 66 P CA 1.037 64.157 63.100 0.033 0.000 0.773 66 P CB -0.078 31.642 31.700 0.032 0.000 0.772 67 G N -0.976 107.836 108.800 0.021 0.000 3.124 67 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 67 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 67 G C -0.167 174.722 174.900 -0.017 0.000 1.181 67 G CA -0.106 44.998 45.100 0.006 0.000 0.803 67 G HN 0.065 nan 8.290 nan 0.000 0.529 68 D N -1.081 119.305 120.400 -0.023 0.000 2.746 68 D HA -0.145 4.495 4.640 0.000 0.000 0.236 68 D C -0.261 175.987 176.300 -0.087 0.000 1.129 68 D CA 0.626 54.599 54.000 -0.045 0.000 0.691 68 D CB -1.373 39.405 40.800 -0.036 0.000 1.077 68 D HN 0.207 nan 8.370 nan 0.000 0.432 69 V N 0.279 120.120 119.914 -0.122 0.000 2.638 69 V HA 0.529 4.649 4.120 0.000 0.000 0.306 69 V C 0.326 176.219 176.094 -0.335 0.000 1.052 69 V CA -0.674 61.477 62.300 -0.248 0.000 0.885 69 V CB 2.459 34.117 31.823 -0.275 0.000 0.999 69 V HN 0.350 nan 8.190 nan 0.000 0.424 70 c N 4.130 122.476 118.600 -0.423 0.000 2.561 70 c HA 0.766 5.336 4.570 0.000 0.000 0.319 70 c C -0.980 172.764 174.090 -0.576 0.000 1.198 70 c CA -1.077 55.005 56.329 -0.411 0.000 1.665 70 c CB 1.251 43.641 42.510 -0.202 0.000 2.258 70 c HN 0.763 nan 8.230 nan 0.000 0.493 71 Y N 0.780 120.820 120.300 -0.433 0.000 2.350 71 Y HA 0.490 5.041 4.550 0.000 0.000 0.338 71 Y C -0.394 175.411 175.900 -0.159 0.000 0.961 71 Y CA -0.571 57.336 58.100 -0.323 0.000 1.100 71 Y CB 1.068 39.254 38.460 -0.457 0.000 1.179 71 Y HN 0.731 nan 8.280 nan 0.000 0.454 72 Y N 2.174 122.478 120.300 0.006 0.000 2.341 72 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 72 Y C 0.490 176.371 175.900 -0.033 0.000 0.965 72 Y CA -0.771 57.309 58.100 -0.034 0.000 1.108 72 Y CB 1.348 39.772 38.460 -0.059 0.000 1.180 72 Y HN 0.830 nan 8.280 nan 0.000 0.458 73 A N 3.673 125.962 122.820 -0.885 0.000 2.704 73 A HA -0.245 4.075 4.320 0.000 0.000 0.299 73 A C 0.454 177.850 177.584 -0.314 0.000 1.507 73 A CA 1.486 53.095 52.037 -0.714 0.000 0.776 73 A CB -2.111 16.310 19.000 -0.965 0.000 1.027 73 A HN 0.690 nan 8.150 nan 0.000 0.475 74 S N -1.765 113.833 115.700 -0.170 0.000 2.741 74 S HA 0.422 4.892 4.470 0.000 0.000 0.247 74 S C 0.602 175.120 174.600 -0.137 0.000 1.050 74 S CA 0.330 58.465 58.200 -0.108 0.000 1.025 74 S CB 0.356 63.552 63.200 -0.007 0.000 0.897 74 S HN 0.800 nan 8.310 nan 0.000 0.508 75 R N 0.999 121.442 120.500 -0.095 0.000 2.892 75 R HA 0.393 4.733 4.340 0.000 0.000 0.093 75 R C -0.872 175.388 176.300 -0.068 0.000 0.584 75 R CA -0.358 55.699 56.100 -0.071 0.000 0.395 75 R CB 0.202 30.508 30.300 0.009 0.000 0.346 75 R HN 0.137 nan 8.270 nan 0.000 0.322 76 N N 0.291 118.963 118.700 -0.046 0.000 2.466 76 N HA 0.158 4.898 4.740 0.000 0.000 0.272 76 N C -1.487 174.009 175.510 -0.024 0.000 1.455 76 N CA -0.180 52.843 53.050 -0.045 0.000 0.875 76 N CB 0.740 39.204 38.487 -0.038 0.000 1.372 76 N HN 0.230 nan 8.380 nan 0.000 0.492 77 D N 1.517 121.906 120.400 -0.018 0.000 2.411 77 D HA 0.296 4.936 4.640 0.000 0.000 0.251 77 D C 0.282 176.586 176.300 0.007 0.000 1.201 77 D CA 0.473 54.505 54.000 0.052 0.000 0.996 77 D CB 1.076 41.972 40.800 0.159 0.000 1.101 77 D HN 0.266 nan 8.370 nan 0.000 0.504 78 K N -2.003 118.463 120.400 0.111 0.000 2.556 78 K HA 0.675 4.995 4.320 0.000 0.000 0.289 78 K C -1.366 175.309 176.600 0.125 0.000 1.040 78 K CA -0.975 55.323 56.287 0.017 0.000 0.894 78 K CB 1.378 33.830 32.500 -0.080 0.000 1.547 78 K HN 0.378 nan 8.250 nan 0.000 0.417 79 S N -0.447 115.243 115.700 -0.017 0.000 2.569 79 S HA 0.612 5.082 4.470 0.000 0.000 0.280 79 S C -1.499 172.950 174.600 -0.253 0.000 1.111 79 S CA -0.812 57.428 58.200 0.067 0.000 0.887 79 S CB 0.699 64.070 63.200 0.285 0.000 1.095 79 S HN 0.540 nan 8.310 nan 0.000 0.476 80 Y N -0.021 120.060 120.300 -0.365 0.000 2.391 80 Y HA 0.667 5.217 4.550 0.000 0.000 0.341 80 Y C -1.114 174.567 175.900 -0.365 0.000 0.965 80 Y CA -0.512 57.421 58.100 -0.278 0.000 1.067 80 Y CB 1.593 39.656 38.460 -0.661 0.000 1.199 80 Y HN 0.788 nan 8.280 nan 0.000 0.450 81 W N 3.314 124.768 121.300 0.256 0.000 2.864 81 W HA 0.586 5.246 4.660 0.000 0.000 0.343 81 W C -1.223 175.439 176.519 0.240 0.000 1.109 81 W CA -0.969 56.526 57.345 0.250 0.000 1.192 81 W CB 0.927 30.582 29.460 0.325 0.000 1.426 81 W HN 0.211 nan 8.180 nan 0.000 0.529 82 L N 2.836 124.289 121.223 0.382 0.000 2.456 82 L HA 0.331 4.672 4.340 0.000 0.000 0.272 82 L C 0.654 177.705 176.870 0.302 0.000 1.189 82 L CA 0.594 55.591 54.840 0.262 0.000 0.846 82 L CB 0.236 42.352 42.059 0.096 0.000 1.111 82 L HN 0.505 nan 8.230 nan 0.000 0.475 83 S N 1.321 117.176 115.700 0.258 0.000 2.739 83 S HA 0.820 5.290 4.470 0.000 0.000 0.306 83 S C -0.002 174.711 174.600 0.189 0.000 1.115 83 S CA -0.160 58.194 58.200 0.256 0.000 0.985 83 S CB 1.375 64.773 63.200 0.331 0.000 1.133 83 S HN 0.799 nan 8.310 nan 0.000 0.541 84 T N -2.106 112.554 114.554 0.178 0.000 2.849 84 T HA 0.402 4.753 4.350 0.000 0.000 0.276 84 T C 1.265 176.008 174.700 0.072 0.000 0.971 84 T CA 0.082 62.234 62.100 0.087 0.000 0.949 84 T CB 0.305 69.185 68.868 0.020 0.000 1.093 84 T HN 0.949 nan 8.240 nan 0.000 0.545 85 T N -2.025 112.536 114.554 0.012 0.000 3.194 85 T HA 0.376 4.726 4.350 0.000 0.000 0.251 85 T C 0.928 175.610 174.700 -0.030 0.000 1.132 85 T CA -0.122 61.970 62.100 -0.013 0.000 1.028 85 T CB -0.884 67.968 68.868 -0.027 0.000 0.976 85 T HN 0.970 nan 8.240 nan 0.000 0.535 86 A N 3.780 126.575 122.820 -0.042 0.000 2.540 86 A HA 0.432 4.752 4.320 0.000 0.000 0.239 86 A C -1.524 176.064 177.584 0.006 0.000 1.061 86 A CA -1.235 50.742 52.037 -0.099 0.000 0.758 86 A CB -0.230 18.548 19.000 -0.370 0.000 0.991 86 A HN 0.431 nan 8.150 nan 0.000 0.502 87 P HA 0.071 nan 4.420 nan 0.000 0.266 87 P C -0.469 176.860 177.300 0.049 0.000 1.195 87 P CA 0.144 63.238 63.100 -0.010 0.000 0.768 87 P CB 0.328 32.020 31.700 -0.013 0.000 0.838 88 L N 4.495 125.633 121.223 -0.142 0.000 2.513 88 L HA 0.148 4.489 4.340 0.000 0.000 0.272 88 L C -1.117 175.721 176.870 -0.053 0.000 1.187 88 L CA -1.536 53.146 54.840 -0.263 0.000 0.895 88 L CB -0.515 41.260 42.059 -0.474 0.000 1.147 88 L HN 0.329 nan 8.230 nan 0.000 0.483 89 P HA 0.133 nan 4.420 nan 0.000 0.274 89 P C 0.314 177.655 177.300 0.069 0.000 1.237 89 P CA -0.588 62.545 63.100 0.054 0.000 0.793 89 P CB 1.091 32.795 31.700 0.007 0.000 0.977 90 M N -0.278 119.342 119.600 0.034 0.000 2.288 90 M HA 0.107 4.588 4.480 0.000 0.000 0.266 90 M C 1.152 177.447 176.300 -0.008 0.000 1.072 90 M CA 1.618 56.933 55.300 0.025 0.000 1.132 90 M CB -0.632 31.968 32.600 -0.001 0.000 1.386 90 M HN 0.412 nan 8.290 nan 0.000 0.432 91 M N -1.136 118.392 119.600 -0.120 0.000 2.691 91 M HA 0.416 4.897 4.480 0.000 0.000 0.293 91 M C -2.363 173.601 176.300 -0.560 0.000 1.259 91 M CA -1.856 53.228 55.300 -0.360 0.000 0.827 91 M CB 1.644 34.121 32.600 -0.205 0.000 1.753 91 M HN -0.301 nan 8.290 nan 0.000 0.465 92 P HA 0.062 nan 4.420 nan 0.000 0.266 92 P C -1.062 176.104 177.300 -0.223 0.000 1.195 92 P CA -0.359 62.444 63.100 -0.494 0.000 0.768 92 P CB 0.223 31.729 31.700 -0.324 0.000 0.838 93 V N -0.011 119.811 119.914 -0.154 0.000 2.539 93 V HA 0.837 4.958 4.120 0.000 0.000 0.292 93 V C -0.122 175.943 176.094 -0.048 0.000 1.045 93 V CA -1.095 61.157 62.300 -0.079 0.000 0.945 93 V CB 1.131 32.920 31.823 -0.056 0.000 0.993 93 V HN 0.593 nan 8.190 nan 0.000 0.464 94 A N 2.377 125.182 122.820 -0.025 0.000 2.340 94 A HA 0.744 5.064 4.320 0.000 0.000 0.331 94 A C 0.427 178.007 177.584 -0.005 0.000 1.140 94 A CA -0.081 51.946 52.037 -0.017 0.000 0.801 94 A CB 0.636 19.623 19.000 -0.022 0.000 1.234 94 A HN 1.165 nan 8.150 nan 0.000 0.469 95 E N -0.063 120.137 120.200 -0.001 0.000 3.481 95 E HA -0.318 4.032 4.350 0.000 0.000 0.436 95 E C 0.833 177.424 176.600 -0.016 0.000 1.609 95 E CA 1.721 58.121 56.400 -0.000 0.000 1.448 95 E CB -0.715 28.983 29.700 -0.003 0.000 1.457 95 E HN 0.757 nan 8.360 nan 0.000 0.431 96 E N 0.631 120.821 120.200 -0.017 0.000 2.160 96 E HA -0.166 4.185 4.350 0.000 0.000 0.195 96 E C 1.531 178.120 176.600 -0.019 0.000 0.991 96 E CA 1.282 57.666 56.400 -0.028 0.000 0.810 96 E CB -0.373 29.316 29.700 -0.019 0.000 0.742 96 E HN 0.288 nan 8.360 nan 0.000 0.466 97 D N -0.067 120.338 120.400 0.008 0.000 2.378 97 D HA -0.064 4.576 4.640 0.000 0.000 0.222 97 D C 1.822 178.192 176.300 0.117 0.000 0.980 97 D CA 0.288 54.319 54.000 0.052 0.000 0.907 97 D CB -0.074 40.761 40.800 0.058 0.000 0.899 97 D HN 0.298 nan 8.370 nan 0.000 0.527 98 I N 0.046 120.643 120.570 0.045 0.000 2.333 98 I HA -0.146 4.025 4.170 0.000 0.000 0.246 98 I C 2.523 178.634 176.117 -0.009 0.000 1.106 98 I CA 0.317 61.643 61.300 0.044 0.000 1.411 98 I CB -0.122 37.829 38.000 -0.082 0.000 1.082 98 I HN -0.110 nan 8.210 nan 0.000 0.420 99 R N 1.285 121.705 120.500 -0.132 0.000 2.159 99 R HA -0.219 4.121 4.340 0.000 0.000 0.252 99 R C -0.558 175.674 176.300 -0.113 0.000 1.144 99 R CA 2.258 58.253 56.100 -0.174 0.000 0.961 99 R CB -1.264 28.961 30.300 -0.125 0.000 0.877 99 R HN 0.244 nan 8.270 nan 0.000 0.444 100 P HA -0.121 nan 4.420 nan 0.000 0.225 100 P C 0.076 177.178 177.300 -0.329 0.000 1.148 100 P CA 1.238 64.182 63.100 -0.260 0.000 0.779 100 P CB 0.010 31.476 31.700 -0.391 0.000 0.780 101 Y N -1.786 118.498 120.300 -0.027 0.000 2.478 101 Y HA 0.170 4.721 4.550 0.000 0.000 0.261 101 Y C 0.876 176.791 175.900 0.025 0.000 1.127 101 Y CA -0.389 57.727 58.100 0.027 0.000 1.288 101 Y CB -0.342 38.154 38.460 0.060 0.000 1.084 101 Y HN -0.169 nan 8.280 nan 0.000 0.530 102 I N -0.423 120.190 120.570 0.072 0.000 2.342 102 I HA 0.133 4.303 4.170 0.000 0.000 0.291 102 I C 0.607 176.811 176.117 0.145 0.000 1.010 102 I CA -0.434 60.915 61.300 0.081 0.000 1.308 102 I CB 1.214 39.117 38.000 -0.162 0.000 1.400 102 I HN -0.160 nan 8.210 nan 0.000 0.488 103 S N 6.098 121.924 115.700 0.210 0.000 2.572 103 S HA 0.358 4.828 4.470 0.000 0.000 0.279 103 S C 0.229 174.939 174.600 0.183 0.000 1.341 103 S CA -0.471 57.836 58.200 0.179 0.000 1.043 103 S CB 0.298 63.619 63.200 0.202 0.000 0.887 103 S HN 0.414 nan 8.310 nan 0.000 0.516 104 R N 1.398 121.944 120.500 0.077 0.000 2.720 104 R HA 0.679 5.019 4.340 0.000 0.000 0.272 104 R C -0.219 176.100 176.300 0.031 0.000 0.991 104 R CA -0.615 55.465 56.100 -0.033 0.000 1.010 104 R CB 0.456 30.680 30.300 -0.127 0.000 1.141 104 R HN 0.891 nan 8.270 nan 0.000 0.494 105 c N -2.168 116.416 118.600 -0.025 0.000 3.241 105 c HA 0.855 5.425 4.570 0.000 0.000 0.312 105 c C -0.444 173.563 174.090 -0.138 0.000 1.350 105 c CA -0.846 55.427 56.329 -0.094 0.000 1.415 105 c CB 1.919 44.374 42.510 -0.092 0.000 1.770 105 c HN 0.660 nan 8.230 nan 0.000 0.466 106 S N -0.036 115.532 115.700 -0.220 0.000 2.540 106 S HA 0.751 5.222 4.470 0.000 0.000 0.275 106 S C -1.106 173.284 174.600 -0.351 0.000 1.123 106 S CA -0.475 57.581 58.200 -0.241 0.000 0.907 106 S CB 1.826 64.927 63.200 -0.166 0.000 1.081 106 S HN 0.838 nan 8.310 nan 0.000 0.476 107 V N 2.293 121.890 119.914 -0.529 0.000 2.357 107 V HA 0.437 4.558 4.120 0.000 0.000 0.284 107 V C -0.421 175.419 176.094 -0.423 0.000 1.018 107 V CA -0.569 61.354 62.300 -0.628 0.000 0.841 107 V CB 0.667 31.708 31.823 -1.304 0.000 0.991 107 V HN 1.068 nan 8.190 nan 0.000 0.437 108 c N 3.266 121.711 118.600 -0.258 0.000 2.456 108 c HA 0.590 5.160 4.570 0.000 0.000 0.325 108 c C 0.317 174.347 174.090 -0.101 0.000 1.217 108 c CA -1.061 55.183 56.329 -0.142 0.000 1.687 108 c CB 1.050 43.520 42.510 -0.066 0.000 2.270 108 c HN 0.903 nan 8.230 nan 0.000 0.499 109 E N 1.539 121.706 120.200 -0.056 0.000 2.166 109 E HA 0.477 4.827 4.350 0.000 0.000 0.279 109 E C -0.025 176.592 176.600 0.029 0.000 1.095 109 E CA 0.242 56.632 56.400 -0.017 0.000 0.888 109 E CB 0.359 30.059 29.700 -0.000 0.000 1.041 109 E HN 0.839 nan 8.360 nan 0.000 0.414 110 A N 5.751 128.621 122.820 0.083 0.000 2.320 110 A HA 0.529 4.850 4.320 0.000 0.000 0.334 110 A C -1.706 175.942 177.584 0.106 0.000 1.147 110 A CA -1.246 50.874 52.037 0.138 0.000 0.820 110 A CB 0.835 20.023 19.000 0.314 0.000 1.218 110 A HN 0.730 nan 8.150 nan 0.000 0.482 111 P HA 0.185 nan 4.420 nan 0.000 0.227 111 P C 0.302 177.582 177.300 -0.033 0.000 1.161 111 P CA 1.469 64.570 63.100 0.003 0.000 0.788 111 P CB 0.386 32.072 31.700 -0.023 0.000 0.822 112 A N -0.982 121.796 122.820 -0.070 0.000 2.588 112 A HA 0.519 4.839 4.320 0.000 0.000 0.290 112 A C -0.862 176.468 177.584 -0.424 0.000 1.136 112 A CA -0.569 51.350 52.037 -0.197 0.000 0.681 112 A CB 1.020 19.847 19.000 -0.288 0.000 1.282 112 A HN -0.175 nan 8.150 nan 0.000 0.421 113 V N 0.450 120.013 119.914 -0.585 0.000 2.811 113 V HA 0.486 4.607 4.120 0.000 0.000 0.302 113 V C 0.817 176.455 176.094 -0.760 0.000 1.063 113 V CA 0.609 62.260 62.300 -1.082 0.000 1.088 113 V CB 1.112 32.671 31.823 -0.439 0.000 0.982 113 V HN 1.408 nan 8.190 nan 0.000 0.485 114 A N 5.695 128.000 122.820 -0.858 0.000 2.350 114 A HA 0.933 5.253 4.320 0.000 0.000 0.324 114 A C -0.612 176.974 177.584 0.004 0.000 1.118 114 A CA -0.635 51.293 52.037 -0.182 0.000 0.783 114 A CB 1.142 20.119 19.000 -0.038 0.000 1.236 114 A HN 0.936 nan 8.150 nan 0.000 0.457 115 I N -1.871 118.720 120.570 0.035 0.000 3.264 115 I HA 0.954 5.124 4.170 0.000 0.000 0.315 115 I C -0.255 175.779 176.117 -0.140 0.000 1.154 115 I CA -1.332 59.945 61.300 -0.039 0.000 0.962 115 I CB 2.250 40.172 38.000 -0.130 0.000 1.265 115 I HN 0.720 nan 8.210 nan 0.000 0.463 116 A N 2.096 124.833 122.820 -0.138 0.000 2.365 116 A HA 0.842 5.162 4.320 0.000 0.000 0.318 116 A C -0.671 176.748 177.584 -0.275 0.000 1.091 116 A CA -0.595 51.304 52.037 -0.229 0.000 0.763 116 A CB 1.645 20.563 19.000 -0.137 0.000 1.248 116 A HN 1.115 nan 8.150 nan 0.000 0.442 117 V N 0.013 119.696 119.914 -0.385 0.000 2.680 117 V HA 0.714 4.834 4.120 0.000 0.000 0.309 117 V C -0.698 175.128 176.094 -0.447 0.000 1.052 117 V CA -0.712 61.408 62.300 -0.301 0.000 0.908 117 V CB 1.666 33.355 31.823 -0.224 0.000 1.001 117 V HN 0.878 nan 8.190 nan 0.000 0.431 118 H N 2.554 121.603 119.070 -0.034 0.000 2.538 118 H HA 0.438 4.994 4.556 0.000 0.000 0.353 118 H C 0.590 175.908 175.328 -0.017 0.000 1.109 118 H CA 0.148 56.195 56.048 -0.002 0.000 1.192 118 H CB 2.466 32.245 29.762 0.027 0.000 1.555 118 H HN 0.889 nan 8.280 nan 0.000 0.518 119 S N 1.618 117.368 115.700 0.082 0.000 2.470 119 S HA -0.079 4.392 4.470 0.000 0.000 0.222 119 S C 0.620 175.243 174.600 0.039 0.000 1.024 119 S CA 0.040 58.255 58.200 0.025 0.000 0.931 119 S CB 0.153 63.341 63.200 -0.020 0.000 0.791 119 S HN 0.734 nan 8.310 nan 0.000 0.513 120 Q N 0.606 120.454 119.800 0.079 0.000 2.475 120 Q HA -0.210 4.130 4.340 0.000 0.000 0.280 120 Q C -0.824 175.196 176.000 0.033 0.000 1.234 120 Q CA 1.116 56.959 55.803 0.066 0.000 0.873 120 Q CB -1.816 26.948 28.738 0.043 0.000 1.256 120 Q HN 0.835 nan 8.270 nan 0.000 0.475 121 D N -2.602 117.812 120.400 0.023 0.000 2.639 121 D HA 0.340 4.980 4.640 0.000 0.000 0.271 121 D C 0.776 177.069 176.300 -0.012 0.000 1.254 121 D CA 0.010 54.005 54.000 -0.008 0.000 0.810 121 D CB 1.384 42.169 40.800 -0.026 0.000 1.351 121 D HN -0.086 nan 8.370 nan 0.000 0.427 122 V N -0.521 119.377 119.914 -0.027 0.000 2.809 122 V HA 0.095 4.215 4.120 0.000 0.000 0.256 122 V C 0.928 177.000 176.094 -0.037 0.000 1.080 122 V CA 1.136 63.420 62.300 -0.027 0.000 1.102 122 V CB -1.150 30.656 31.823 -0.029 0.000 0.705 122 V HN 0.469 nan 8.190 nan 0.000 0.475 123 S N 0.567 116.242 115.700 -0.043 0.000 2.580 123 S HA 0.579 5.049 4.470 0.000 0.000 0.274 123 S C -0.401 174.163 174.600 -0.060 0.000 1.329 123 S CA -0.615 57.554 58.200 -0.052 0.000 1.036 123 S CB 0.906 64.063 63.200 -0.072 0.000 0.919 123 S HN 0.220 nan 8.310 nan 0.000 0.515 124 I N 3.861 124.404 120.570 -0.045 0.000 2.496 124 I HA 0.290 4.460 4.170 0.000 0.000 0.285 124 I C -1.744 174.345 176.117 -0.046 0.000 1.080 124 I CA -1.982 59.297 61.300 -0.034 0.000 1.404 124 I CB 0.220 38.224 38.000 0.008 0.000 1.403 124 I HN 0.541 nan 8.210 nan 0.000 0.539 125 P HA 0.091 nan 4.420 nan 0.000 0.276 125 P C -0.704 176.606 177.300 0.015 0.000 1.235 125 P CA -0.066 62.984 63.100 -0.083 0.000 0.772 125 P CB 0.279 31.927 31.700 -0.086 0.000 0.871 126 H N 0.508 119.536 119.070 -0.070 0.000 2.629 126 H HA 0.151 4.707 4.556 0.000 0.000 0.357 126 H C 0.421 175.693 175.328 -0.094 0.000 1.121 126 H CA -0.834 55.174 56.048 -0.066 0.000 1.406 126 H CB 0.639 30.372 29.762 -0.047 0.000 1.456 126 H HN 0.449 nan 8.280 nan 0.000 0.579 127 c N 4.286 122.906 118.600 0.033 0.000 2.662 127 c HA 0.075 4.645 4.570 0.000 0.000 0.420 127 c C -1.487 172.568 174.090 -0.058 0.000 1.314 127 c CA -1.061 55.241 56.329 -0.045 0.000 1.963 127 c CB -0.463 42.051 42.510 0.007 0.000 2.686 127 c HN 0.657 nan 8.230 nan 0.000 0.609 128 P HA 0.199 nan 4.420 nan 0.000 0.269 128 P C -0.634 176.680 177.300 0.024 0.000 1.217 128 P CA 0.110 63.084 63.100 -0.209 0.000 0.783 128 P CB 0.376 31.716 31.700 -0.600 0.000 0.898 129 A N 2.012 124.872 122.820 0.067 0.000 2.548 129 A HA 0.408 4.728 4.320 0.000 0.000 0.247 129 A C 1.416 179.157 177.584 0.263 0.000 1.067 129 A CA 0.766 52.878 52.037 0.125 0.000 0.757 129 A CB -1.484 17.562 19.000 0.077 0.000 0.996 129 A HN 0.894 nan 8.150 nan 0.000 0.504 130 G N 0.790 109.714 108.800 0.207 0.000 2.141 130 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 130 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 130 G C -0.374 174.588 174.900 0.104 0.000 0.984 130 G CA 0.231 45.418 45.100 0.145 0.000 0.660 130 G HN 0.847 nan 8.290 nan 0.000 0.525 131 W N 0.695 121.964 121.300 -0.051 0.000 2.844 131 W HA 0.781 5.441 4.660 0.000 0.000 0.340 131 W C 0.523 177.003 176.519 -0.065 0.000 1.093 131 W CA -1.158 56.148 57.345 -0.065 0.000 1.212 131 W CB 0.975 30.389 29.460 -0.076 0.000 1.422 131 W HN 0.380 nan 8.180 nan 0.000 0.515 132 R N 0.542 121.121 120.500 0.132 0.000 2.787 132 R HA 0.809 5.149 4.340 0.000 0.000 0.271 132 R C -0.154 176.174 176.300 0.047 0.000 0.993 132 R CA -0.875 55.261 56.100 0.059 0.000 0.993 132 R CB 1.783 32.092 30.300 0.015 0.000 1.155 132 R HN 0.311 nan 8.270 nan 0.000 0.486 133 S N 1.262 116.974 115.700 0.019 0.000 2.548 133 S HA 0.221 4.691 4.470 0.000 0.000 0.277 133 S C 0.692 175.299 174.600 0.012 0.000 1.315 133 S CA -0.734 57.462 58.200 -0.005 0.000 1.050 133 S CB 0.453 63.653 63.200 -0.001 0.000 0.918 133 S HN 0.675 nan 8.310 nan 0.000 0.497 134 L N 2.945 124.152 121.223 -0.027 0.000 2.467 134 L HA 0.439 4.780 4.340 0.000 0.000 0.213 134 L C -0.088 176.963 176.870 0.302 0.000 1.053 134 L CA -0.166 54.729 54.840 0.091 0.000 0.847 134 L CB 0.213 42.275 42.059 0.006 0.000 1.075 134 L HN 0.878 nan 8.230 nan 0.000 0.479 135 W N 0.271 121.600 121.300 0.049 0.000 3.079 135 W HA 0.506 5.166 4.660 0.000 0.000 0.329 135 W C -1.917 174.630 176.519 0.046 0.000 1.181 135 W CA -1.553 55.823 57.345 0.051 0.000 1.160 135 W CB 0.150 29.649 29.460 0.066 0.000 1.423 135 W HN -0.168 nan 8.180 nan 0.000 0.566 136 I N 0.950 121.740 120.570 0.366 0.000 2.957 136 I HA 1.060 5.230 4.170 0.000 0.000 0.310 136 I C 0.147 176.470 176.117 0.343 0.000 1.063 136 I CA -0.472 60.956 61.300 0.212 0.000 1.033 136 I CB 1.140 39.194 38.000 0.090 0.000 1.230 136 I HN 1.232 nan 8.210 nan 0.000 0.447 137 G N 2.200 111.125 108.800 0.208 0.000 2.510 137 G HA2 0.451 4.411 3.960 0.000 0.000 0.277 137 G HA3 0.451 4.411 3.960 0.000 0.000 0.277 137 G C -2.343 172.609 174.900 0.087 0.000 1.223 137 G CA -0.542 44.719 45.100 0.270 0.000 0.887 137 G HN 0.588 nan 8.290 nan 0.000 0.485 138 Y N 0.474 121.008 120.300 0.391 0.000 2.468 138 Y HA 0.594 5.144 4.550 0.000 0.000 0.342 138 Y C 0.608 176.906 175.900 0.663 0.000 1.021 138 Y CA -0.690 57.689 58.100 0.465 0.000 1.079 138 Y CB 2.418 41.124 38.460 0.409 0.000 1.226 138 Y HN 0.295 nan 8.280 nan 0.000 0.460 139 S N 3.543 119.706 115.700 0.771 0.000 2.503 139 S HA 0.069 4.539 4.470 0.000 0.000 0.317 139 S C -0.743 174.237 174.600 0.633 0.000 1.162 139 S CA -0.224 58.372 58.200 0.660 0.000 1.124 139 S CB -0.868 62.598 63.200 0.443 0.000 1.207 139 S HN 0.405 nan 8.310 nan 0.000 0.538 140 F N 4.819 124.892 119.950 0.204 0.000 2.390 140 F HA 0.386 4.913 4.527 0.000 0.000 0.361 140 F C 0.392 176.057 175.800 -0.225 0.000 1.124 140 F CA -1.336 56.438 58.000 -0.377 0.000 1.149 140 F CB 0.516 39.278 39.000 -0.396 0.000 1.160 140 F HN 0.404 nan 8.300 nan 0.000 0.501 141 L N 6.913 127.839 121.223 -0.496 0.000 2.265 141 L HA 0.373 4.713 4.340 0.000 0.000 0.195 141 L C 0.192 176.679 176.870 -0.637 0.000 1.083 141 L CA 1.282 55.851 54.840 -0.451 0.000 0.798 141 L CB -0.170 41.759 42.059 -0.217 0.000 0.989 141 L HN 0.695 nan 8.230 nan 0.000 0.472 142 M N -2.313 116.908 119.600 -0.632 0.000 3.213 142 M HA 0.439 4.919 4.480 0.000 0.000 0.278 142 M C -1.619 174.510 176.300 -0.284 0.000 1.332 142 M CA -0.833 54.095 55.300 -0.621 0.000 0.810 142 M CB 2.297 34.499 32.600 -0.664 0.000 1.676 142 M HN 0.171 nan 8.290 nan 0.000 0.463 143 H N -1.240 117.657 119.070 -0.288 0.000 3.042 143 H HA 0.758 5.314 4.556 0.000 0.000 0.346 143 H C -2.059 173.236 175.328 -0.055 0.000 1.294 143 H CA -0.323 55.745 56.048 0.033 0.000 1.141 143 H CB 1.726 31.363 29.762 -0.207 0.000 1.872 143 H HN 1.006 nan 8.280 nan 0.000 0.541 144 T N -1.261 113.510 114.554 0.362 0.000 2.900 144 T HA 0.827 5.177 4.350 0.000 0.000 0.303 144 T C -0.325 174.619 174.700 0.407 0.000 1.142 144 T CA -0.007 62.232 62.100 0.231 0.000 1.007 144 T CB 2.304 71.339 68.868 0.278 0.000 1.156 144 T HN 1.068 nan 8.240 nan 0.000 0.490 145 A N 1.570 124.558 122.820 0.281 0.000 2.770 145 A HA 0.981 5.301 4.320 0.000 0.000 0.183 145 A C 0.642 178.355 177.584 0.214 0.000 1.077 145 A CA -0.152 52.079 52.037 0.324 0.000 1.468 145 A CB -0.310 18.955 19.000 0.442 0.000 2.037 145 A HN 1.815 nan 8.150 nan 0.000 0.730 146 A N -0.081 122.889 122.820 0.251 0.000 2.546 146 A HA 0.496 4.816 4.320 0.000 0.000 0.243 146 A C 1.548 179.204 177.584 0.119 0.000 1.063 146 A CA 1.203 53.338 52.037 0.164 0.000 0.757 146 A CB -1.300 17.820 19.000 0.200 0.000 0.991 146 A HN 2.691 nan 8.150 nan 0.000 0.503 147 G N 2.483 111.328 108.800 0.075 0.000 2.596 147 G HA2 -0.312 3.648 3.960 0.000 0.000 0.295 147 G HA3 -0.312 3.648 3.960 0.000 0.000 0.295 147 G C 0.237 175.177 174.900 0.065 0.000 1.240 147 G CA 1.011 46.147 45.100 0.059 0.000 0.985 147 G HN 1.724 nan 8.290 nan 0.000 0.555 148 D N 0.542 120.967 120.400 0.042 0.000 2.538 148 D HA 0.310 4.950 4.640 0.000 0.000 0.231 148 D C 0.336 176.622 176.300 -0.024 0.000 1.229 148 D CA -0.001 54.013 54.000 0.024 0.000 0.828 148 D CB 0.225 41.029 40.800 0.008 0.000 1.035 148 D HN 0.420 nan 8.370 nan 0.000 0.495 149 E N 0.328 120.525 120.200 -0.006 0.000 2.318 149 E HA 0.643 4.993 4.350 0.000 0.000 0.265 149 E C 0.764 177.258 176.600 -0.177 0.000 1.069 149 E CA -0.267 56.095 56.400 -0.064 0.000 0.893 149 E CB 1.695 31.422 29.700 0.046 0.000 1.076 149 E HN 0.342 nan 8.360 nan 0.000 0.414 150 G N -0.625 107.894 108.800 -0.469 0.000 2.512 150 G HA2 0.479 4.439 3.960 0.000 0.000 0.181 150 G HA3 0.479 4.439 3.960 0.000 0.000 0.181 150 G C -0.391 173.835 174.900 -1.123 0.000 1.173 150 G CA 0.125 44.693 45.100 -0.887 0.000 0.988 150 G HN 0.790 nan 8.290 nan 0.000 0.485 151 G N -2.143 105.799 108.800 -1.431 0.000 2.348 151 G HA2 0.838 4.799 3.960 0.000 0.000 0.296 151 G HA3 0.838 4.799 3.960 0.000 0.000 0.296 151 G C -0.394 173.846 174.900 -1.099 0.000 1.258 151 G CA 0.810 45.273 45.100 -1.063 0.000 0.868 151 G HN 2.169 nan 8.290 nan 0.000 0.488 152 G N -1.502 106.914 108.800 -0.640 0.000 2.608 152 G HA2 0.590 4.551 3.960 0.000 0.000 0.291 152 G HA3 0.590 4.551 3.960 0.000 0.000 0.291 152 G C -1.700 172.992 174.900 -0.347 0.000 1.425 152 G CA -0.462 44.322 45.100 -0.528 0.000 0.787 152 G HN 0.520 nan 8.290 nan 0.000 0.484 153 Q N -0.210 119.381 119.800 -0.349 0.000 2.248 153 Q HA 0.614 4.954 4.340 0.000 0.000 0.263 153 Q C -0.124 175.786 176.000 -0.149 0.000 1.007 153 Q CA -0.798 54.884 55.803 -0.201 0.000 0.877 153 Q CB 1.762 30.404 28.738 -0.161 0.000 1.315 153 Q HN 0.527 nan 8.270 nan 0.000 0.454 154 S N 0.894 116.553 115.700 -0.068 0.000 2.489 154 S HA 0.216 4.686 4.470 0.000 0.000 0.277 154 S C 1.147 175.749 174.600 0.003 0.000 1.230 154 S CA -0.443 57.733 58.200 -0.041 0.000 1.053 154 S CB 0.122 63.318 63.200 -0.006 0.000 0.955 154 S HN 0.586 nan 8.310 nan 0.000 0.488 155 L N 4.914 126.123 121.223 -0.022 0.000 2.353 155 L HA -0.002 4.338 4.340 0.000 0.000 0.220 155 L C 2.139 179.129 176.870 0.200 0.000 1.133 155 L CA 0.543 55.403 54.840 0.032 0.000 0.798 155 L CB -0.293 41.694 42.059 -0.120 0.000 0.922 155 L HN 0.638 nan 8.230 nan 0.000 0.445 156 V N -1.722 118.251 119.914 0.098 0.000 3.506 156 V HA 0.044 4.164 4.120 0.000 0.000 0.263 156 V C 1.277 177.418 176.094 0.078 0.000 1.203 156 V CA 0.195 62.538 62.300 0.071 0.000 1.133 156 V CB 0.532 32.372 31.823 0.029 0.000 0.802 156 V HN 0.347 nan 8.190 nan 0.000 0.459 157 S N 0.177 115.941 115.700 0.107 0.000 2.565 157 S HA 0.321 4.791 4.470 0.000 0.000 0.274 157 S C -1.347 173.351 174.600 0.162 0.000 1.309 157 S CA -0.935 57.344 58.200 0.131 0.000 1.043 157 S CB 1.417 64.690 63.200 0.122 0.000 0.939 157 S HN 0.250 nan 8.310 nan 0.000 0.504 158 P HA 0.049 nan 4.420 nan 0.000 0.222 158 P C 1.318 178.849 177.300 0.385 0.000 1.147 158 P CA 0.802 64.028 63.100 0.210 0.000 0.790 158 P CB -0.146 31.687 31.700 0.223 0.000 0.780 159 G N 0.010 109.006 108.800 0.327 0.000 2.559 159 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 159 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 159 G C 1.377 176.482 174.900 0.342 0.000 1.126 159 G CA 0.883 46.187 45.100 0.340 0.000 0.778 159 G HN 0.415 nan 8.290 nan 0.000 0.543 160 S N -1.928 113.959 115.700 0.313 0.000 2.575 160 S HA 0.168 4.638 4.470 0.000 0.000 0.215 160 S C 0.587 175.481 174.600 0.490 0.000 0.966 160 S CA -0.249 58.145 58.200 0.324 0.000 0.911 160 S CB -0.183 63.160 63.200 0.239 0.000 0.780 160 S HN 0.169 nan 8.310 nan 0.000 0.514 161 c N 2.545 121.442 118.600 0.495 0.000 2.437 161 c HA 0.608 5.178 4.570 0.000 0.000 0.307 161 c C -0.428 174.045 174.090 0.638 0.000 1.093 161 c CA -1.106 55.546 56.329 0.538 0.000 1.463 161 c CB -1.113 41.604 42.510 0.345 0.000 1.926 161 c HN 0.625 nan 8.230 nan 0.000 0.420 162 L N 5.886 127.453 121.223 0.573 0.000 2.292 162 L HA 0.354 4.694 4.340 0.000 0.000 0.284 162 L C 1.484 178.626 176.870 0.454 0.000 1.065 162 L CA -0.089 55.013 54.840 0.437 0.000 0.806 162 L CB 1.151 43.419 42.059 0.348 0.000 1.175 162 L HN 0.676 nan 8.230 nan 0.000 0.431 163 E N 0.972 121.340 120.200 0.280 0.000 2.114 163 E HA -0.215 4.135 4.350 0.000 0.000 0.199 163 E C -0.080 176.737 176.600 0.362 0.000 1.008 163 E CA 1.395 57.959 56.400 0.273 0.000 0.810 163 E CB 0.141 29.885 29.700 0.074 0.000 0.739 163 E HN 0.537 nan 8.360 nan 0.000 0.456 164 D N -1.616 118.950 120.400 0.276 0.000 2.671 164 D HA 0.157 4.797 4.640 0.000 0.000 0.232 164 D C -1.352 174.972 176.300 0.039 0.000 1.114 164 D CA -0.810 53.312 54.000 0.203 0.000 0.858 164 D CB 1.010 41.864 40.800 0.090 0.000 1.544 164 D HN -0.163 nan 8.370 nan 0.000 0.471 165 F N 2.860 122.509 119.950 -0.501 0.000 2.506 165 F HA 0.460 4.987 4.527 0.000 0.000 0.351 165 F C -0.159 175.408 175.800 -0.387 0.000 1.136 165 F CA 0.237 57.786 58.000 -0.752 0.000 1.298 165 F CB 0.423 38.679 39.000 -1.240 0.000 1.145 165 F HN 0.224 nan 8.300 nan 0.000 0.593 166 R N 4.458 124.082 120.500 -1.459 0.000 2.508 166 R HA 0.408 4.748 4.340 0.000 0.000 0.283 166 R C 0.324 176.033 176.300 -0.986 0.000 1.120 166 R CA -0.230 55.295 56.100 -0.959 0.000 0.958 166 R CB 1.529 31.637 30.300 -0.320 0.000 1.215 166 R HN 0.802 nan 8.270 nan 0.000 0.427 167 A N 1.677 123.994 122.820 -0.839 0.000 1.940 167 A HA -0.083 4.237 4.320 0.000 0.000 0.219 167 A C 0.735 178.333 177.584 0.024 0.000 1.176 167 A CA 1.457 53.351 52.037 -0.238 0.000 0.631 167 A CB 0.086 19.076 19.000 -0.015 0.000 0.814 167 A HN 0.563 nan 8.150 nan 0.000 0.446 168 T N 0.360 114.889 114.554 -0.041 0.000 3.226 168 T HA 0.381 4.732 4.350 0.000 0.000 0.378 168 T C -2.387 172.344 174.700 0.050 0.000 1.380 168 T CA -0.786 61.319 62.100 0.007 0.000 1.396 168 T CB 1.602 70.455 68.868 -0.024 0.000 1.044 168 T HN 0.279 nan 8.240 nan 0.000 0.586 169 P HA 0.133 nan 4.420 nan 0.000 0.249 169 P C -0.213 177.256 177.300 0.282 0.000 1.241 169 P CA 0.060 63.235 63.100 0.124 0.000 0.781 169 P CB -0.289 31.375 31.700 -0.059 0.000 1.088 170 F N -1.427 118.615 119.950 0.153 0.000 2.626 170 F HA 0.709 5.236 4.527 0.000 0.000 0.311 170 F C -1.211 174.622 175.800 0.056 0.000 1.088 170 F CA -2.221 55.863 58.000 0.139 0.000 0.949 170 F CB 0.907 39.980 39.000 0.122 0.000 1.322 170 F HN -0.309 nan 8.300 nan 0.000 0.461 171 I N 1.070 121.698 120.570 0.096 0.000 2.785 171 I HA 0.433 4.603 4.170 0.000 0.000 0.302 171 I C -1.269 174.873 176.117 0.042 0.000 1.069 171 I CA -0.725 60.390 61.300 -0.308 0.000 1.045 171 I CB 2.155 39.888 38.000 -0.446 0.000 1.236 171 I HN 0.947 nan 8.210 nan 0.000 0.429 172 E N 5.910 126.037 120.200 -0.123 0.000 2.156 172 E HA 0.388 4.738 4.350 0.000 0.000 0.279 172 E C -1.771 174.743 176.600 -0.144 0.000 0.965 172 E CA -0.635 55.604 56.400 -0.268 0.000 0.789 172 E CB 1.252 30.892 29.700 -0.100 0.000 1.098 172 E HN 0.628 nan 8.360 nan 0.000 0.397 173 c N 4.562 123.068 118.600 -0.156 0.000 2.298 173 c HA 0.353 4.923 4.570 0.000 0.000 0.323 173 c C 0.226 174.270 174.090 -0.077 0.000 1.284 173 c CA -1.028 55.294 56.329 -0.012 0.000 1.577 173 c CB 0.185 42.780 42.510 0.142 0.000 2.249 173 c HN 0.717 nan 8.230 nan 0.000 0.497 174 N N 2.458 121.136 118.700 -0.036 0.000 3.243 174 N HA 0.132 4.872 4.740 0.000 0.000 0.310 174 N C 1.320 176.782 175.510 -0.079 0.000 1.313 174 N CA 0.734 53.752 53.050 -0.052 0.000 1.204 174 N CB 0.344 38.827 38.487 -0.006 0.000 1.483 174 N HN 1.065 nan 8.380 nan 0.000 0.553 175 G N 2.407 111.139 108.800 -0.114 0.000 2.674 175 G HA2 -0.490 3.470 3.960 0.000 0.000 0.367 175 G HA3 -0.490 3.470 3.960 0.000 0.000 0.367 175 G C 1.241 176.026 174.900 -0.191 0.000 1.087 175 G CA 1.420 46.407 45.100 -0.187 0.000 0.898 175 G HN 0.529 nan 8.290 nan 0.000 0.652 176 A N -0.444 122.259 122.820 -0.195 0.000 2.070 176 A HA 0.043 4.363 4.320 0.000 0.000 0.220 176 A C 2.433 179.950 177.584 -0.112 0.000 1.159 176 A CA 2.051 53.980 52.037 -0.179 0.000 0.656 176 A CB -0.374 18.526 19.000 -0.168 0.000 0.800 176 A HN 0.574 nan 8.150 nan 0.000 0.453 177 R N -1.447 119.002 120.500 -0.085 0.000 2.115 177 R HA -0.023 4.318 4.340 0.000 0.000 0.230 177 R C 1.479 177.753 176.300 -0.044 0.000 1.111 177 R CA 0.833 56.901 56.100 -0.054 0.000 0.976 177 R CB -0.351 29.928 30.300 -0.035 0.000 0.870 177 R HN 0.769 nan 8.270 nan 0.000 0.445 178 G N 1.152 109.923 108.800 -0.048 0.000 2.147 178 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 178 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 178 G C 0.111 175.008 174.900 -0.006 0.000 1.005 178 G CA 0.704 45.788 45.100 -0.026 0.000 0.713 178 G HN 0.499 nan 8.290 nan 0.000 0.515 179 T N -3.030 111.519 114.554 -0.008 0.000 2.906 179 T HA 0.725 5.075 4.350 0.000 0.000 0.295 179 T C -0.104 174.601 174.700 0.009 0.000 1.061 179 T CA -0.275 61.821 62.100 -0.006 0.000 1.000 179 T CB 2.808 71.662 68.868 -0.023 0.000 1.103 179 T HN 0.770 nan 8.240 nan 0.000 0.486 180 c N 1.388 119.983 118.600 -0.008 0.000 2.779 180 c HA 0.999 5.569 4.570 0.000 0.000 0.314 180 c C -0.581 173.488 174.090 -0.035 0.000 1.231 180 c CA -0.453 55.867 56.329 -0.014 0.000 1.652 180 c CB 1.175 43.669 42.510 -0.026 0.000 2.198 180 c HN 1.229 nan 8.230 nan 0.000 0.483 181 H N -1.052 117.874 119.070 -0.239 0.000 2.987 181 H HA 0.438 4.994 4.556 0.000 0.000 0.316 181 H C -2.143 172.897 175.328 -0.479 0.000 1.380 181 H CA -0.630 55.190 56.048 -0.380 0.000 1.160 181 H CB 0.660 30.134 29.762 -0.480 0.000 1.865 181 H HN 0.610 nan 8.280 nan 0.000 0.521 182 Y N 2.275 121.962 120.300 -1.022 0.000 2.385 182 Y HA 0.354 4.904 4.550 0.000 0.000 0.341 182 Y C -0.653 174.657 175.900 -0.984 0.000 0.965 182 Y CA -0.244 57.407 58.100 -0.747 0.000 1.180 182 Y CB 0.539 38.693 38.460 -0.510 0.000 1.139 182 Y HN 0.387 nan 8.280 nan 0.000 0.502 183 Y N 0.312 120.474 120.300 -0.230 0.000 2.419 183 Y HA 0.450 5.000 4.550 0.000 0.000 0.328 183 Y C 1.196 177.038 175.900 -0.098 0.000 1.162 183 Y CA -0.670 57.345 58.100 -0.141 0.000 1.174 183 Y CB 1.569 40.005 38.460 -0.040 0.000 1.228 183 Y HN 0.696 nan 8.280 nan 0.000 0.473 184 A N 1.301 124.169 122.820 0.081 0.000 2.125 184 A HA -0.213 4.107 4.320 0.000 0.000 0.219 184 A C 1.476 179.005 177.584 -0.092 0.000 1.156 184 A CA 1.741 53.775 52.037 -0.004 0.000 0.671 184 A CB -0.779 18.232 19.000 0.017 0.000 0.794 184 A HN 0.831 nan 8.150 nan 0.000 0.459 185 N N -0.252 118.409 118.700 -0.066 0.000 2.322 185 N HA 0.018 4.758 4.740 0.000 0.000 0.194 185 N C -0.123 175.216 175.510 -0.286 0.000 1.126 185 N CA 0.085 53.004 53.050 -0.220 0.000 0.845 185 N CB -0.260 38.186 38.487 -0.069 0.000 0.976 185 N HN 0.321 nan 8.380 nan 0.000 0.475 186 K N 0.703 121.024 120.400 -0.132 0.000 2.379 186 K HA 0.125 4.445 4.320 0.000 0.000 0.284 186 K C -0.922 175.685 176.600 0.011 0.000 1.044 186 K CA 0.162 56.460 56.287 0.019 0.000 0.974 186 K CB 0.447 32.882 32.500 -0.108 0.000 0.962 186 K HN 0.207 nan 8.250 nan 0.000 0.474 187 Y N 0.269 120.798 120.300 0.382 0.000 2.462 187 Y HA 0.189 4.740 4.550 0.000 0.000 0.346 187 Y C 0.211 176.399 175.900 0.480 0.000 0.976 187 Y CA -1.081 57.188 58.100 0.280 0.000 1.044 187 Y CB 2.286 40.838 38.460 0.152 0.000 1.230 187 Y HN 0.581 nan 8.280 nan 0.000 0.455 188 S N 1.996 118.020 115.700 0.539 0.000 2.503 188 S HA 0.742 5.213 4.470 0.000 0.000 0.301 188 S C -1.367 173.431 174.600 0.330 0.000 1.087 188 S CA -0.675 57.905 58.200 0.634 0.000 1.042 188 S CB 1.196 64.844 63.200 0.745 0.000 1.043 188 S HN 0.379 nan 8.310 nan 0.000 0.489 189 F N 1.122 121.137 119.950 0.108 0.000 2.495 189 F HA 0.711 5.238 4.527 0.000 0.000 0.327 189 F C -0.832 174.869 175.800 -0.165 0.000 1.103 189 F CA -0.737 57.295 58.000 0.054 0.000 0.949 189 F CB 1.486 40.454 39.000 -0.054 0.000 1.142 189 F HN 0.651 nan 8.300 nan 0.000 0.457 190 W N 3.375 124.876 121.300 0.336 0.000 2.936 190 W HA 0.635 5.295 4.660 0.000 0.000 0.338 190 W C -1.234 175.400 176.519 0.190 0.000 1.121 190 W CA -0.958 56.570 57.345 0.305 0.000 1.209 190 W CB 0.973 30.649 29.460 0.361 0.000 1.420 190 W HN 0.143 nan 8.180 nan 0.000 0.516 191 L N 2.763 124.200 121.223 0.357 0.000 2.453 191 L HA 0.312 4.652 4.340 0.000 0.000 0.272 191 L C 1.000 178.028 176.870 0.262 0.000 1.182 191 L CA 0.431 55.397 54.840 0.210 0.000 0.858 191 L CB 0.159 42.285 42.059 0.111 0.000 1.120 191 L HN 0.557 nan 8.230 nan 0.000 0.474 192 T N -0.127 114.547 114.554 0.199 0.000 2.902 192 T HA 0.562 4.913 4.350 0.000 0.000 0.280 192 T C 0.228 175.037 174.700 0.181 0.000 0.992 192 T CA -0.420 61.819 62.100 0.232 0.000 1.015 192 T CB 0.873 69.882 68.868 0.236 0.000 1.044 192 T HN 0.724 nan 8.240 nan 0.000 0.520 193 T N -0.446 114.214 114.554 0.177 0.000 2.909 193 T HA 0.634 4.984 4.350 0.000 0.000 0.289 193 T C -0.169 174.529 174.700 -0.004 0.000 1.005 193 T CA -0.902 61.227 62.100 0.047 0.000 1.084 193 T CB 0.086 68.936 68.868 -0.029 0.000 0.975 193 T HN 0.623 nan 8.240 nan 0.000 0.509 194 I N 3.858 124.417 120.570 -0.017 0.000 2.447 194 I HA 0.282 4.452 4.170 0.000 0.000 0.287 194 I C -1.831 174.261 176.117 -0.042 0.000 1.023 194 I CA -2.696 58.586 61.300 -0.029 0.000 1.083 194 I CB 2.624 40.614 38.000 -0.017 0.000 1.245 194 I HN 0.450 nan 8.210 nan 0.000 0.434 195 P HA -0.101 nan 4.420 nan 0.000 0.215 195 P C -0.084 177.203 177.300 -0.022 0.000 1.153 195 P CA 1.090 64.163 63.100 -0.045 0.000 0.853 195 P CB 0.192 31.862 31.700 -0.049 0.000 0.788 196 E N -0.445 119.750 120.200 -0.010 0.000 2.438 196 E HA -0.088 4.262 4.350 0.000 0.000 0.261 196 E C 1.459 178.067 176.600 0.013 0.000 1.103 196 E CA 0.199 56.606 56.400 0.012 0.000 0.959 196 E CB -0.056 29.664 29.700 0.033 0.000 0.958 196 E HN 0.134 nan 8.360 nan 0.000 0.447 197 Q N 1.126 120.941 119.800 0.025 0.000 2.084 197 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 197 Q C 0.817 176.835 176.000 0.030 0.000 0.978 197 Q CA 2.293 58.108 55.803 0.021 0.000 0.844 197 Q CB 0.153 28.905 28.738 0.023 0.000 0.898 197 Q HN 0.620 nan 8.270 nan 0.000 0.426 198 S N -2.842 112.896 115.700 0.063 0.000 2.391 198 S HA 0.169 4.639 4.470 0.000 0.000 0.275 198 S C -0.277 174.402 174.600 0.131 0.000 1.032 198 S CA -0.708 57.538 58.200 0.078 0.000 1.421 198 S CB 0.005 63.254 63.200 0.081 0.000 1.176 198 S HN 0.197 nan 8.310 nan 0.000 0.615 199 F N 2.805 122.752 119.950 -0.005 0.000 2.507 199 F HA 0.669 5.196 4.527 0.000 0.000 0.328 199 F C -0.651 175.149 175.800 -0.000 0.000 1.136 199 F CA -0.382 57.616 58.000 -0.003 0.000 0.930 199 F CB 2.062 41.060 39.000 -0.004 0.000 1.166 199 F HN 0.228 nan 8.300 nan 0.000 0.436 200 Q N 4.529 124.042 119.800 -0.478 0.000 2.464 200 Q HA 0.358 4.698 4.340 0.000 0.000 0.256 200 Q C 0.076 175.828 176.000 -0.414 0.000 1.020 200 Q CA -0.292 55.351 55.803 -0.267 0.000 0.716 200 Q CB 1.465 30.109 28.738 -0.156 0.000 1.230 200 Q HN 0.971 nan 8.270 nan 0.000 0.494 201 G N 1.979 110.672 108.800 -0.179 0.000 2.777 201 G HA2 0.032 3.992 3.960 0.000 0.000 0.211 201 G HA3 0.032 3.992 3.960 0.000 0.000 0.211 201 G C 0.198 175.092 174.900 -0.010 0.000 1.149 201 G CA 0.349 45.418 45.100 -0.053 0.000 0.785 201 G HN 0.514 nan 8.290 nan 0.000 0.536 202 T N 2.154 116.704 114.554 -0.006 0.000 3.135 202 T HA 0.397 4.747 4.350 0.000 0.000 0.357 202 T C -2.683 172.017 174.700 -0.001 0.000 1.112 202 T CA -0.832 61.271 62.100 0.004 0.000 1.290 202 T CB 2.104 70.986 68.868 0.024 0.000 1.018 202 T HN -0.068 nan 8.240 nan 0.000 0.527 203 P HA 0.239 nan 4.420 nan 0.000 0.267 203 P C -0.495 176.815 177.300 0.017 0.000 1.200 203 P CA -0.223 62.880 63.100 0.005 0.000 0.772 203 P CB 0.451 32.151 31.700 0.000 0.000 0.855 204 S N 1.583 117.303 115.700 0.033 0.000 2.434 204 S HA 0.514 4.984 4.470 0.000 0.000 0.318 204 S C 0.229 174.852 174.600 0.038 0.000 1.062 204 S CA -0.626 57.594 58.200 0.033 0.000 1.116 204 S CB 0.470 63.693 63.200 0.038 0.000 0.977 204 S HN 0.651 nan 8.310 nan 0.000 0.480 205 A N 3.044 125.874 122.820 0.017 0.000 2.555 205 A HA 0.412 4.732 4.320 0.000 0.000 0.233 205 A C 0.312 177.897 177.584 0.003 0.000 1.060 205 A CA 0.276 52.315 52.037 0.002 0.000 0.759 205 A CB 0.147 19.145 19.000 -0.003 0.000 0.995 205 A HN 0.701 nan 8.150 nan 0.000 0.506 206 D N -1.084 119.303 120.400 -0.021 0.000 2.685 206 D HA 0.471 5.111 4.640 0.000 0.000 0.236 206 D C -1.317 174.952 176.300 -0.051 0.000 1.233 206 D CA -0.106 53.881 54.000 -0.021 0.000 0.760 206 D CB 1.521 42.327 40.800 0.009 0.000 1.410 206 D HN 0.395 nan 8.370 nan 0.000 0.439 207 T N 1.927 116.460 114.554 -0.036 0.000 2.792 207 T HA 0.650 5.000 4.350 0.000 0.000 0.280 207 T C -0.342 174.334 174.700 -0.040 0.000 0.990 207 T CA -0.484 61.591 62.100 -0.041 0.000 0.960 207 T CB 0.587 69.442 68.868 -0.022 0.000 0.939 207 T HN 0.160 nan 8.240 nan 0.000 0.439 208 L N 3.223 124.411 121.223 -0.058 0.000 2.346 208 L HA 0.658 4.998 4.340 0.000 0.000 0.276 208 L C 0.145 176.985 176.870 -0.050 0.000 1.006 208 L CA -0.965 53.840 54.840 -0.059 0.000 0.817 208 L CB 1.801 43.801 42.059 -0.098 0.000 1.272 208 L HN 0.381 nan 8.230 nan 0.000 0.421 209 K N 1.044 121.419 120.400 -0.041 0.000 2.378 209 K HA 0.730 5.050 4.320 0.000 0.000 0.244 209 K C -0.556 176.020 176.600 -0.042 0.000 1.039 209 K CA -1.049 55.219 56.287 -0.030 0.000 0.863 209 K CB 1.978 34.469 32.500 -0.016 0.000 1.326 209 K HN 0.649 nan 8.250 nan 0.000 0.460 210 A N 0.358 123.161 122.820 -0.028 0.000 2.608 210 A HA 0.267 4.587 4.320 0.000 0.000 0.239 210 A C 1.132 178.694 177.584 -0.036 0.000 1.018 210 A CA 1.647 53.666 52.037 -0.031 0.000 0.766 210 A CB -1.159 17.832 19.000 -0.014 0.000 0.928 210 A HN 0.943 nan 8.150 nan 0.000 0.512 211 G N 0.896 109.668 108.800 -0.048 0.000 2.284 211 G HA2 -0.210 3.751 3.960 0.000 0.000 0.216 211 G HA3 -0.210 3.751 3.960 0.000 0.000 0.216 211 G C 0.481 175.354 174.900 -0.044 0.000 1.009 211 G CA 0.316 45.393 45.100 -0.037 0.000 0.625 211 G HN 1.101 nan 8.290 nan 0.000 0.501 212 L N 0.690 121.878 121.223 -0.058 0.000 3.184 212 L HA 0.508 4.848 4.340 0.000 0.000 0.283 212 L C 2.011 178.832 176.870 -0.080 0.000 1.218 212 L CA -0.201 54.609 54.840 -0.049 0.000 1.028 212 L CB 0.256 42.301 42.059 -0.023 0.000 1.400 212 L HN 0.255 nan 8.230 nan 0.000 0.591 213 I N -0.237 120.230 120.570 -0.171 0.000 2.270 213 I HA -0.121 4.049 4.170 0.000 0.000 0.239 213 I C 2.420 178.309 176.117 -0.379 0.000 1.080 213 I CA 0.832 61.938 61.300 -0.324 0.000 1.383 213 I CB -0.057 37.626 38.000 -0.530 0.000 1.097 213 I HN 0.209 nan 8.210 nan 0.000 0.420 214 R N 0.609 120.863 120.500 -0.410 0.000 2.139 214 R HA -0.170 4.170 4.340 0.000 0.000 0.243 214 R C 2.135 178.437 176.300 0.003 0.000 1.145 214 R CA 2.016 57.952 56.100 -0.273 0.000 0.976 214 R CB -0.710 29.487 30.300 -0.172 0.000 0.866 214 R HN 0.526 nan 8.270 nan 0.000 0.449 215 T N -2.637 111.909 114.554 -0.014 0.000 3.118 215 T HA -0.084 4.266 4.350 0.000 0.000 0.260 215 T C 1.372 176.081 174.700 0.014 0.000 1.139 215 T CA 0.836 62.943 62.100 0.013 0.000 1.085 215 T CB -0.020 68.840 68.868 -0.014 0.000 0.934 215 T HN 0.209 nan 8.240 nan 0.000 0.518 216 H N 0.094 119.129 119.070 -0.059 0.000 2.594 216 H HA 0.500 5.056 4.556 0.000 0.000 0.279 216 H C -0.162 175.161 175.328 -0.008 0.000 1.042 216 H CA -0.897 55.127 56.048 -0.040 0.000 1.177 216 H CB 0.049 29.771 29.762 -0.067 0.000 1.524 216 H HN 0.406 nan 8.280 nan 0.000 0.537 217 I N 1.163 121.829 120.570 0.161 0.000 2.378 217 I HA 0.071 4.242 4.170 0.000 0.000 0.291 217 I C 0.554 176.829 176.117 0.263 0.000 0.992 217 I CA -0.684 60.749 61.300 0.222 0.000 1.154 217 I CB 1.791 39.876 38.000 0.142 0.000 1.315 217 I HN -0.020 nan 8.210 nan 0.000 0.448 218 S N 6.053 121.912 115.700 0.265 0.000 2.558 218 S HA 0.118 4.588 4.470 0.000 0.000 0.291 218 S C 0.133 174.854 174.600 0.201 0.000 1.306 218 S CA -0.177 58.150 58.200 0.211 0.000 1.056 218 S CB 0.212 63.548 63.200 0.227 0.000 0.836 218 S HN 0.394 nan 8.310 nan 0.000 0.504 219 R N 2.083 122.627 120.500 0.074 0.000 2.643 219 R HA 0.661 5.001 4.340 0.000 0.000 0.272 219 R C -0.032 176.287 176.300 0.032 0.000 0.995 219 R CA -0.632 55.442 56.100 -0.043 0.000 1.032 219 R CB 0.380 30.597 30.300 -0.138 0.000 1.126 219 R HN 0.875 nan 8.270 nan 0.000 0.505 220 c N -0.980 117.612 118.600 -0.013 0.000 3.236 220 c HA 0.752 5.322 4.570 0.000 0.000 0.312 220 c C -0.869 173.152 174.090 -0.114 0.000 1.374 220 c CA -0.908 55.353 56.329 -0.114 0.000 1.455 220 c CB 1.915 44.316 42.510 -0.181 0.000 1.834 220 c HN 0.813 nan 8.230 nan 0.000 0.460 221 Q N 0.650 120.327 119.800 -0.206 0.000 2.315 221 Q HA 0.684 5.024 4.340 0.000 0.000 0.273 221 Q C -1.883 173.919 176.000 -0.329 0.000 1.053 221 Q CA -0.410 55.271 55.803 -0.202 0.000 0.817 221 Q CB 2.370 31.035 28.738 -0.122 0.000 1.326 221 Q HN 0.798 nan 8.270 nan 0.000 0.423 222 V N 3.303 122.906 119.914 -0.519 0.000 2.407 222 V HA 0.525 4.645 4.120 0.000 0.000 0.278 222 V C -0.432 175.427 176.094 -0.392 0.000 1.037 222 V CA -0.357 61.567 62.300 -0.626 0.000 0.900 222 V CB 1.042 32.035 31.823 -1.382 0.000 0.983 222 V HN 0.893 nan 8.190 nan 0.000 0.459 223 c N 5.404 123.882 118.600 -0.203 0.000 2.707 223 c HA 0.752 5.322 4.570 0.000 0.000 0.313 223 c C -0.096 174.097 174.090 0.172 0.000 1.209 223 c CA -0.913 55.416 56.329 0.001 0.000 1.635 223 c CB 1.582 44.131 42.510 0.066 0.000 2.206 223 c HN 0.917 nan 8.230 nan 0.000 0.485 224 M N 1.931 121.629 119.600 0.163 0.000 2.395 224 M HA 0.457 4.937 4.480 0.000 0.000 0.307 224 M C -0.566 175.603 176.300 -0.219 0.000 1.091 224 M CA -0.431 54.870 55.300 0.003 0.000 0.919 224 M CB 1.351 33.904 32.600 -0.078 0.000 1.662 224 M HN 0.681 nan 8.290 nan 0.000 0.440 225 K N 4.198 124.105 120.400 -0.821 0.000 2.472 225 K HA 0.200 4.520 4.320 0.000 0.000 0.280 225 K C -0.945 175.295 176.600 -0.599 0.000 1.028 225 K CA 1.260 56.777 56.287 -1.283 0.000 1.045 225 K CB -0.276 31.423 32.500 -1.335 0.000 0.902 225 K HN 0.880 nan 8.250 nan 0.000 0.478 226 N N 0.000 118.413 118.700 -0.478 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 52.909 53.050 -0.235 0.000 0.885 226 N CB 0.000 38.370 38.487 -0.195 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667