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 1lcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.132 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 L N 1.735 123.050 121.223 0.153 0.000 1.978 2 L HA -0.407 nan 4.340 nan 0.000 0.235 2 L C 0.748 177.827 176.870 0.347 0.000 1.094 2 L CA 2.683 57.662 54.840 0.232 0.000 0.814 2 L CB -0.153 42.020 42.059 0.190 0.000 0.911 2 L HN 0.638 8.947 8.230 0.132 0.000 0.442 3 E N -4.435 115.935 120.200 0.283 0.000 2.394 3 E HA -0.416 nan 4.350 nan 0.000 0.202 3 E C 1.901 178.757 176.600 0.426 0.000 1.029 3 E CA 1.944 58.565 56.400 0.368 0.000 0.855 3 E CB -0.729 29.077 29.700 0.177 0.000 0.770 3 E HN 0.186 8.655 8.360 0.183 0.000 0.527 4 Q N -0.134 119.841 119.800 0.293 0.000 2.290 4 Q HA -0.239 nan 4.340 nan 0.000 0.211 4 Q C -0.568 175.554 176.000 0.204 0.000 0.991 4 Q CA 4.214 60.147 55.803 0.218 0.000 0.893 4 Q CB -1.960 26.858 28.738 0.133 0.000 0.913 4 Q HN -0.465 7.888 8.270 0.250 0.067 0.428 5 P HA -0.178 nan 4.420 nan 0.000 0.220 5 P C 1.073 178.547 177.300 0.290 0.000 1.148 5 P CA 2.501 65.702 63.100 0.167 0.000 0.803 5 P CB -0.473 31.200 31.700 -0.046 0.000 0.782 6 Y N -0.543 119.954 120.300 0.329 0.000 2.263 6 Y HA -0.294 nan 4.550 nan 0.000 0.292 6 Y C 0.925 176.919 175.900 0.157 0.000 1.130 6 Y CA 3.954 62.214 58.100 0.267 0.000 1.179 6 Y CB 0.197 38.835 38.460 0.298 0.000 0.998 6 Y HN -0.393 8.276 8.280 0.649 0.000 0.532 7 L N -1.883 119.500 121.223 0.267 0.000 2.109 7 L HA -0.428 nan 4.340 nan 0.000 0.207 7 L C 2.127 178.997 176.870 -0.000 0.000 1.086 7 L CA 2.822 57.742 54.840 0.133 0.000 0.760 7 L CB -0.537 41.635 42.059 0.188 0.000 0.910 7 L HN -0.786 7.599 8.230 0.387 0.077 0.437 8 D N -0.609 119.812 120.400 0.035 0.000 2.144 8 D HA -0.214 nan 4.640 nan 0.000 0.200 8 D C 2.425 178.693 176.300 -0.054 0.000 0.978 8 D CA 3.401 57.406 54.000 0.007 0.000 0.833 8 D CB -0.331 40.496 40.800 0.045 0.000 0.961 8 D HN 0.114 8.541 8.370 0.096 0.000 0.470 9 L N -0.773 120.388 121.223 -0.104 0.000 2.201 9 L HA -0.146 nan 4.340 nan 0.000 0.212 9 L C 1.619 178.281 176.870 -0.347 0.000 1.105 9 L CA 2.757 57.427 54.840 -0.283 0.000 0.775 9 L CB -0.811 41.024 42.059 -0.374 0.000 0.913 9 L HN -0.029 7.976 8.230 -0.041 0.200 0.440 10 A N -1.432 121.163 122.820 -0.375 0.000 1.930 10 A HA -0.262 nan 4.320 nan 0.000 0.215 10 A C 1.270 178.737 177.584 -0.194 0.000 1.176 10 A CA 2.974 54.821 52.037 -0.317 0.000 0.632 10 A CB -0.262 18.511 19.000 -0.377 0.000 0.819 10 A HN 0.064 7.964 8.150 -0.417 0.000 0.445 11 K N -1.845 118.467 120.400 -0.146 0.000 2.032 11 K HA -0.367 nan 4.320 nan 0.000 0.209 11 K C 2.567 179.101 176.600 -0.109 0.000 1.048 11 K CA 3.005 59.228 56.287 -0.106 0.000 0.927 11 K CB -0.563 31.897 32.500 -0.067 0.000 0.712 11 K HN -0.382 7.783 8.250 -0.142 0.000 0.441 12 K N -1.346 118.993 120.400 -0.101 0.000 2.032 12 K HA -0.310 nan 4.320 nan 0.000 0.209 12 K C 2.161 178.708 176.600 -0.089 0.000 1.048 12 K CA 2.677 58.916 56.287 -0.080 0.000 0.927 12 K CB -0.275 32.187 32.500 -0.064 0.000 0.712 12 K HN -0.766 7.419 8.250 -0.109 0.000 0.441 13 V N -3.142 116.699 119.914 -0.121 0.000 2.332 13 V HA -0.244 nan 4.120 nan 0.000 0.248 13 V C 0.898 176.894 176.094 -0.164 0.000 1.055 13 V CA 3.342 65.586 62.300 -0.092 0.000 1.038 13 V CB 0.114 31.874 31.823 -0.106 0.000 0.651 13 V HN -0.630 7.464 8.190 -0.159 0.000 0.450 14 L N -5.303 115.766 121.223 -0.257 0.000 2.923 14 L HA 0.347 nan 4.340 nan 0.000 0.231 14 L C -1.033 175.535 176.870 -0.503 0.000 1.300 14 L CA -0.794 53.750 54.840 -0.493 0.000 1.184 14 L CB -2.330 39.502 42.059 -0.378 0.000 1.511 14 L HN -0.631 7.478 8.230 -0.202 0.000 0.448 15 D N -0.710 119.432 120.400 -0.431 0.000 1.555 15 D HA -0.054 nan 4.640 nan 0.000 0.725 15 D C 0.494 176.732 176.300 -0.103 0.000 0.683 15 D CA 0.887 54.721 54.000 -0.277 0.000 1.214 15 D CB -0.236 40.472 40.800 -0.154 0.000 1.335 15 D HN -0.397 7.678 8.370 -0.365 0.075 0.468 16 E N 0.715 120.870 120.200 -0.075 0.000 2.479 16 E HA 0.113 nan 4.350 nan 0.000 0.193 16 E C 0.516 177.173 176.600 0.095 0.000 1.049 16 E CA -0.020 56.389 56.400 0.015 0.000 0.870 16 E CB 0.563 30.257 29.700 -0.011 0.000 0.944 16 E HN 0.054 8.338 8.360 -0.127 0.000 0.492 17 G N -1.490 107.400 108.800 0.150 0.000 2.535 17 G HA2 0.193 nan 3.960 nan 0.000 0.303 17 G HA3 0.193 nan 3.960 nan 0.000 0.303 17 G C -1.410 173.723 174.900 0.388 0.000 1.237 17 G CA -0.908 44.350 45.100 0.263 0.000 0.986 17 G HN -0.748 7.592 8.290 0.083 0.000 0.494 18 H N -1.658 117.530 119.070 0.197 0.000 2.511 18 H HA 0.298 nan 4.556 nan 0.000 0.328 18 H C -1.018 174.370 175.328 0.099 0.000 1.044 18 H CA -2.552 53.583 56.048 0.144 0.000 1.212 18 H CB 1.011 30.824 29.762 0.085 0.000 1.428 18 H HN -0.140 8.374 8.280 0.298 -0.056 0.483 19 F N 4.748 124.542 119.950 -0.259 0.000 2.604 19 F HA -0.201 nan 4.527 nan 0.000 0.393 19 F C -1.077 174.527 175.800 -0.326 0.000 1.043 19 F CA 0.210 57.936 58.000 -0.458 0.000 1.227 19 F CB 0.077 38.823 39.000 -0.423 0.000 1.016 19 F HN 0.408 8.779 8.300 0.119 0.000 0.556 20 K N 8.393 128.850 120.400 0.095 0.000 2.581 20 K HA 0.411 nan 4.320 nan 0.000 0.249 20 K C -2.641 173.891 176.600 -0.114 0.000 0.966 20 K CA -3.418 52.785 56.287 -0.141 0.000 0.811 20 K CB 3.084 35.438 32.500 -0.242 0.000 1.223 20 K HN -0.041 8.316 8.250 0.206 0.016 0.438 21 P HA -0.012 nan 4.420 nan 0.000 0.276 21 P C -1.649 175.556 177.300 -0.158 0.000 1.253 21 P CA -0.079 62.938 63.100 -0.139 0.000 0.766 21 P CB -0.101 31.502 31.700 -0.160 0.000 0.845 22 D N 3.474 123.746 120.400 -0.213 0.000 2.348 22 D HA -0.041 nan 4.640 nan 0.000 0.249 22 D C 1.173 177.303 176.300 -0.283 0.000 1.110 22 D CA -0.838 52.997 54.000 -0.275 0.000 0.967 22 D CB 2.057 42.584 40.800 -0.454 0.000 1.139 22 D HN 0.070 8.319 8.370 -0.202 0.000 0.466 23 R N -1.286 119.048 120.500 -0.278 0.000 2.133 23 R HA -0.404 nan 4.340 nan 0.000 0.245 23 R C 0.928 176.997 176.300 -0.385 0.000 1.137 23 R CA 2.365 58.245 56.100 -0.366 0.000 0.947 23 R CB -1.554 28.637 30.300 -0.181 0.000 0.865 23 R HN 0.291 8.436 8.270 -0.208 0.000 0.437 24 T N -2.211 112.244 114.554 -0.165 0.000 2.802 24 T HA -0.238 nan 4.350 nan 0.000 0.269 24 T C -0.274 174.554 174.700 0.213 0.000 1.062 24 T CA 2.173 64.244 62.100 -0.048 0.000 1.133 24 T CB 0.047 68.929 68.868 0.023 0.000 0.852 24 T HN -0.347 7.950 8.240 -0.126 -0.133 0.485 25 H N -1.443 117.666 119.070 0.066 0.000 2.882 25 H HA -0.328 nan 4.556 nan 0.000 0.340 25 H C -1.060 174.320 175.328 0.088 0.000 1.195 25 H CA 0.503 56.583 56.048 0.052 0.000 1.152 25 H CB -2.088 27.711 29.762 0.062 0.000 1.590 25 H HN -0.392 7.735 8.280 -0.122 0.079 0.421 26 T N -2.421 112.212 114.554 0.131 0.000 4.152 26 T HA 0.212 nan 4.350 nan 0.000 0.237 26 T C -0.506 174.188 174.700 -0.009 0.000 0.971 26 T CA -1.156 61.011 62.100 0.112 0.000 1.328 26 T CB 0.801 69.772 68.868 0.172 0.000 0.912 26 T HN -0.537 7.979 8.240 0.031 -0.257 0.587 27 G N 1.711 110.549 108.800 0.063 0.000 2.616 27 G HA2 -0.418 nan 3.960 nan 0.000 0.361 27 G HA3 -0.418 nan 3.960 nan 0.000 0.361 27 G C -1.332 173.442 174.900 -0.210 0.000 1.361 27 G CA 1.039 46.226 45.100 0.145 0.000 0.969 27 G HN -0.028 8.333 8.290 0.118 0.000 0.528 28 T N -4.703 109.760 114.554 -0.151 0.000 2.652 28 T HA 0.264 nan 4.350 nan 0.000 0.303 28 T C -2.334 172.113 174.700 -0.421 0.000 1.738 28 T CA -1.268 60.672 62.100 -0.266 0.000 0.969 28 T CB 2.187 70.926 68.868 -0.214 0.000 1.778 28 T HN -0.299 8.033 8.240 0.153 0.000 0.494 29 Y N 0.814 121.013 120.300 -0.167 0.000 2.326 29 Y HA 0.453 nan 4.550 nan 0.000 0.329 29 Y C -1.390 174.437 175.900 -0.122 0.000 0.973 29 Y CA -1.341 56.677 58.100 -0.137 0.000 1.162 29 Y CB 2.477 40.864 38.460 -0.121 0.000 1.147 29 Y HN 0.194 8.412 8.280 0.075 0.108 0.456 30 S N 2.480 118.133 115.700 -0.080 0.000 2.709 30 S HA 0.888 nan 4.470 nan 0.000 0.302 30 S C -1.206 173.478 174.600 0.140 0.000 1.127 30 S CA -2.084 56.091 58.200 -0.042 0.000 0.905 30 S CB 3.400 66.509 63.200 -0.151 0.000 1.151 30 S HN 0.897 8.919 8.310 -0.289 0.114 0.510 31 I N -4.461 116.207 120.570 0.164 0.000 3.522 31 I HA 0.542 nan 4.170 nan 0.000 0.292 31 I C -1.751 174.575 176.117 0.348 0.000 1.147 31 I CA -1.502 59.944 61.300 0.244 0.000 1.032 31 I CB 3.077 41.146 38.000 0.115 0.000 1.337 31 I HN -0.001 8.267 8.210 0.096 0.000 0.496 32 F N 0.676 120.700 119.950 0.124 0.000 2.651 32 F HA 0.098 nan 4.527 nan 0.000 0.327 32 F C -1.546 174.320 175.800 0.109 0.000 1.133 32 F CA 0.060 58.129 58.000 0.115 0.000 1.076 32 F CB 2.127 41.203 39.000 0.127 0.000 1.315 32 F HN -0.157 8.322 8.300 0.299 0.000 0.499 33 G N 8.230 116.872 108.800 -0.263 0.000 3.055 33 G HA2 -0.293 nan 3.960 nan 0.000 0.654 33 G HA3 -0.293 nan 3.960 nan 0.000 0.654 33 G C -2.557 172.373 174.900 0.050 0.000 1.134 33 G CA 0.228 45.208 45.100 -0.200 0.000 1.049 33 G HN 0.031 8.189 8.290 -0.220 0.000 0.458 34 H N 1.485 120.548 119.070 -0.011 0.000 3.151 34 H HA 0.152 nan 4.556 nan 0.000 0.333 34 H C -2.834 172.585 175.328 0.151 0.000 1.093 34 H CA 0.161 56.275 56.048 0.110 0.000 1.342 34 H CB 3.238 33.092 29.762 0.154 0.000 1.983 34 H HN -0.019 8.267 8.280 0.009 0.000 0.503 35 Q N 5.680 125.222 119.800 -0.431 0.000 2.281 35 Q HA 0.457 nan 4.340 nan 0.000 0.263 35 Q C -2.174 173.647 176.000 -0.299 0.000 0.989 35 Q CA -0.924 54.721 55.803 -0.263 0.000 0.852 35 Q CB 3.697 32.298 28.738 -0.227 0.000 1.337 35 Q HN 0.243 7.952 8.270 -0.935 0.000 0.418 36 M N 6.599 126.107 119.600 -0.154 0.000 2.259 36 M HA 0.421 nan 4.480 nan 0.000 0.304 36 M C -2.754 173.389 176.300 -0.261 0.000 1.019 36 M CA -0.335 54.910 55.300 -0.092 0.000 0.922 36 M CB 3.545 36.279 32.600 0.223 0.000 1.600 36 M HN 0.180 8.356 8.290 -0.189 0.000 0.433 37 R N 1.310 121.558 120.500 -0.419 0.000 2.740 37 R HA 0.867 nan 4.340 nan 0.000 0.282 37 R C -1.754 174.045 176.300 -0.835 0.000 0.969 37 R CA -1.288 54.526 56.100 -0.477 0.000 0.918 37 R CB 3.148 33.291 30.300 -0.263 0.000 1.175 37 R HN 0.224 8.271 8.270 -0.371 0.000 0.464 38 F N 0.788 120.780 119.950 0.071 0.000 2.551 38 F HA 0.239 nan 4.527 nan 0.000 0.316 38 F C -1.692 174.151 175.800 0.071 0.000 1.089 38 F CA -1.449 56.617 58.000 0.112 0.000 0.915 38 F CB 4.208 43.333 39.000 0.208 0.000 1.186 38 F HN 0.796 9.097 8.300 0.002 0.000 0.456 39 D N 1.831 122.352 120.400 0.202 0.000 2.469 39 D HA 0.409 nan 4.640 nan 0.000 0.251 39 D C 0.633 177.013 176.300 0.134 0.000 1.173 39 D CA -1.019 53.053 54.000 0.120 0.000 0.882 39 D CB 1.012 41.855 40.800 0.071 0.000 1.129 39 D HN 0.109 8.624 8.370 0.241 0.000 0.549 40 L N 3.730 125.021 121.223 0.113 0.000 2.675 40 L HA -0.024 nan 4.340 nan 0.000 0.239 40 L C 0.507 177.502 176.870 0.208 0.000 1.151 40 L CA 0.999 55.933 54.840 0.157 0.000 0.905 40 L CB -1.418 40.668 42.059 0.044 0.000 1.057 40 L HN 0.157 8.434 8.230 0.078 0.000 0.435 41 S N -2.496 113.290 115.700 0.142 0.000 2.486 41 S HA -0.122 nan 4.470 nan 0.000 0.220 41 S C 1.005 175.673 174.600 0.114 0.000 1.011 41 S CA 1.300 59.578 58.200 0.130 0.000 0.921 41 S CB 0.049 63.304 63.200 0.091 0.000 0.785 41 S HN -0.178 8.118 8.310 0.113 0.081 0.517 42 K N 2.210 122.678 120.400 0.113 0.000 2.911 42 K HA 0.048 nan 4.320 nan 0.000 0.239 42 K C -0.472 176.199 176.600 0.119 0.000 1.090 42 K CA -0.567 55.782 56.287 0.102 0.000 1.225 42 K CB -0.625 31.931 32.500 0.093 0.000 1.087 42 K HN -0.576 7.743 8.250 0.115 0.000 0.464 43 G N -1.305 107.581 108.800 0.143 0.000 2.569 43 G HA2 -0.352 nan 3.960 nan 0.000 0.259 43 G HA3 -0.352 nan 3.960 nan 0.000 0.259 43 G C -1.016 174.033 174.900 0.248 0.000 1.263 43 G CA -0.046 45.156 45.100 0.170 0.000 0.928 43 G HN -0.751 7.479 8.290 0.146 0.147 0.572 44 F N 2.066 121.977 119.950 -0.065 0.000 2.411 44 F HA 0.347 nan 4.527 nan 0.000 0.355 44 F C 0.008 175.721 175.800 -0.145 0.000 1.117 44 F CA -3.154 54.763 58.000 -0.139 0.000 1.139 44 F CB 1.721 40.532 39.000 -0.315 0.000 1.120 44 F HN -0.386 8.031 8.300 0.196 0.000 0.493 45 P HA -0.040 nan 4.420 nan 0.000 0.269 45 P C -1.808 175.256 177.300 -0.393 0.000 1.601 45 P CA -0.294 62.571 63.100 -0.391 0.000 0.831 45 P CB -1.266 30.009 31.700 -0.708 0.000 1.688 46 L N 0.737 121.799 121.223 -0.268 0.000 2.319 46 L HA 0.017 nan 4.340 nan 0.000 0.280 46 L C -0.020 176.763 176.870 -0.145 0.000 1.099 46 L CA -0.931 53.764 54.840 -0.241 0.000 0.828 46 L CB 0.813 42.679 42.059 -0.321 0.000 1.150 46 L HN -0.400 7.614 8.230 -0.173 0.113 0.442 47 L N 6.241 127.426 121.223 -0.063 0.000 2.505 47 L HA -0.049 nan 4.340 nan 0.000 0.279 47 L C 1.149 178.184 176.870 0.275 0.000 1.211 47 L CA 0.200 55.082 54.840 0.070 0.000 1.059 47 L CB -0.967 41.076 42.059 -0.027 0.000 1.340 47 L HN 0.207 8.375 8.230 -0.103 0.000 0.447 48 T N 1.990 116.733 114.554 0.314 0.000 2.962 48 T HA -0.230 nan 4.350 nan 0.000 0.270 48 T C 1.434 176.348 174.700 0.356 0.000 1.088 48 T CA 3.360 65.691 62.100 0.385 0.000 1.127 48 T CB -0.507 68.555 68.868 0.323 0.000 0.883 48 T HN 0.307 8.683 8.240 0.226 0.000 0.493 49 T N -1.503 113.172 114.554 0.202 0.000 2.833 49 T HA -0.305 nan 4.350 nan 0.000 0.269 49 T C 0.334 175.060 174.700 0.044 0.000 1.054 49 T CA 3.355 65.456 62.100 0.001 0.000 1.135 49 T CB -0.400 68.458 68.868 -0.016 0.000 0.869 49 T HN -0.256 8.305 8.240 0.169 -0.219 0.466 50 K N 0.452 120.941 120.400 0.148 0.000 1.995 50 K HA 0.350 nan 4.320 nan 0.000 0.244 50 K C -2.100 174.591 176.600 0.152 0.000 1.045 50 K CA -1.852 54.530 56.287 0.158 0.000 0.905 50 K CB 2.265 34.842 32.500 0.128 0.000 1.543 50 K HN -0.788 7.552 8.250 0.151 0.000 0.609 51 K N -0.594 119.872 120.400 0.110 0.000 2.376 51 K HA 0.255 nan 4.320 nan 0.000 0.257 51 K C -0.836 175.855 176.600 0.152 0.000 0.939 51 K CA -1.109 55.246 56.287 0.114 0.000 0.809 51 K CB 2.115 34.621 32.500 0.010 0.000 1.121 51 K HN -0.022 8.286 8.250 0.097 0.000 0.425 52 V N 5.743 125.805 119.914 0.247 0.000 2.483 52 V HA 0.384 nan 4.120 nan 0.000 0.295 52 V C -1.787 174.389 176.094 0.137 0.000 1.035 52 V CA -3.678 58.720 62.300 0.165 0.000 0.896 52 V CB 0.762 32.635 31.823 0.084 0.000 0.986 52 V HN 0.275 8.724 8.190 0.432 0.000 0.447 53 P HA 0.347 nan 4.420 nan 0.000 0.300 53 P C -1.509 175.733 177.300 -0.096 0.000 1.326 53 P CA -1.044 62.062 63.100 0.010 0.000 0.844 53 P CB 1.104 32.814 31.700 0.017 0.000 0.992 54 F N 6.862 126.722 119.950 -0.150 0.000 2.187 54 F HA -0.108 nan 4.527 nan 0.000 0.295 54 F C 1.775 177.487 175.800 -0.147 0.000 1.091 54 F CA 1.554 59.445 58.000 -0.182 0.000 1.308 54 F CB 0.005 38.902 39.000 -0.172 0.000 1.030 54 F HN 0.485 8.922 8.300 0.227 0.000 0.487 55 G N -0.733 107.975 108.800 -0.153 0.000 2.529 55 G HA2 -0.330 nan 3.960 nan 0.000 0.219 55 G HA3 -0.330 nan 3.960 nan 0.000 0.219 55 G C 1.106 175.860 174.900 -0.243 0.000 1.177 55 G CA 2.351 47.339 45.100 -0.187 0.000 0.773 55 G HN 0.228 8.516 8.290 -0.002 0.000 0.573 56 L N -0.918 120.182 121.223 -0.206 0.000 2.622 56 L HA -0.083 nan 4.340 nan 0.000 0.233 56 L C 0.170 176.916 176.870 -0.206 0.000 1.156 56 L CA 1.405 56.139 54.840 -0.176 0.000 0.866 56 L CB -0.249 41.744 42.059 -0.110 0.000 0.980 56 L HN -0.140 7.970 8.230 -0.175 0.015 0.448 57 I N -1.018 119.348 120.570 -0.342 0.000 2.685 57 I HA -0.297 nan 4.170 nan 0.000 0.251 57 I C 0.893 176.821 176.117 -0.314 0.000 1.102 57 I CA 3.062 64.173 61.300 -0.314 0.000 1.442 57 I CB 0.730 38.487 38.000 -0.406 0.000 1.194 57 I HN -0.125 7.630 8.210 -0.438 0.192 0.448 58 K N -0.262 119.816 120.400 -0.538 0.000 2.097 58 K HA -0.384 nan 4.320 nan 0.000 0.206 58 K C 2.551 179.024 176.600 -0.212 0.000 1.049 58 K CA 4.074 60.094 56.287 -0.445 0.000 0.933 58 K CB -0.281 31.915 32.500 -0.507 0.000 0.717 58 K HN 0.433 8.232 8.250 -0.751 0.000 0.442 59 S N -1.574 114.014 115.700 -0.187 0.000 2.362 59 S HA -0.252 nan 4.470 nan 0.000 0.221 59 S C 1.266 175.832 174.600 -0.057 0.000 1.032 59 S CA 3.578 61.701 58.200 -0.128 0.000 0.973 59 S CB -0.203 62.902 63.200 -0.159 0.000 0.849 59 S HN 0.094 8.172 8.310 -0.221 0.099 0.465 60 E N 3.665 123.823 120.200 -0.070 0.000 2.164 60 E HA -0.338 nan 4.350 nan 0.000 0.206 60 E C 2.140 178.611 176.600 -0.216 0.000 1.032 60 E CA 2.788 59.148 56.400 -0.068 0.000 0.832 60 E CB -0.305 29.442 29.700 0.078 0.000 0.742 60 E HN -0.474 7.832 8.360 -0.091 0.000 0.460 61 L N -1.262 119.932 121.223 -0.049 0.000 1.976 61 L HA -0.252 nan 4.340 nan 0.000 0.209 61 L C 2.109 179.045 176.870 0.109 0.000 1.071 61 L CA 3.188 58.076 54.840 0.081 0.000 0.746 61 L CB -0.686 41.419 42.059 0.077 0.000 0.890 61 L HN -0.499 7.668 8.230 -0.046 0.035 0.432 62 L N -2.450 118.829 121.223 0.095 0.000 2.042 62 L HA -0.362 nan 4.340 nan 0.000 0.210 62 L C 2.313 179.169 176.870 -0.024 0.000 1.076 62 L CA 2.880 57.810 54.840 0.149 0.000 0.749 62 L CB -1.394 40.757 42.059 0.154 0.000 0.893 62 L HN -0.752 7.513 8.230 0.057 0.000 0.432 63 W N -0.293 120.787 121.300 -0.368 0.000 2.301 63 W HA -0.476 nan 4.660 nan 0.000 0.325 63 W C 2.149 178.411 176.519 -0.428 0.000 1.250 63 W CA 3.940 60.882 57.345 -0.672 0.000 1.261 63 W CB -0.510 28.642 29.460 -0.513 0.000 1.157 63 W HN -0.546 7.711 8.180 0.123 -0.004 0.473 64 F N -1.933 117.765 119.950 -0.421 0.000 2.043 64 F HA -0.446 nan 4.527 nan 0.000 0.297 64 F C 2.481 178.106 175.800 -0.291 0.000 1.121 64 F CA 3.046 60.676 58.000 -0.615 0.000 1.199 64 F CB -0.966 37.612 39.000 -0.704 0.000 0.968 64 F HN -0.705 7.231 8.300 -0.507 0.061 0.478 65 L N -4.031 117.314 121.223 0.204 0.000 2.551 65 L HA -0.378 nan 4.340 nan 0.000 0.230 65 L C 1.192 178.136 176.870 0.123 0.000 1.163 65 L CA 2.104 57.108 54.840 0.273 0.000 0.826 65 L CB -0.809 41.518 42.059 0.447 0.000 0.943 65 L HN -0.076 8.311 8.230 0.261 0.000 0.452 66 H N -3.157 115.814 119.070 -0.166 0.000 2.551 66 H HA 0.142 nan 4.556 nan 0.000 0.271 66 H C 0.806 175.977 175.328 -0.262 0.000 0.984 66 H CA -0.516 55.405 56.048 -0.213 0.000 1.164 66 H CB -0.186 29.429 29.762 -0.245 0.000 1.437 66 H HN -0.451 7.687 8.280 0.058 0.177 0.550 67 G N 0.268 108.964 108.800 -0.175 0.000 2.198 67 G HA2 -0.487 nan 3.960 nan 0.000 0.260 67 G HA3 -0.487 nan 3.960 nan 0.000 0.260 67 G C -0.960 173.794 174.900 -0.242 0.000 1.025 67 G CA 0.838 45.815 45.100 -0.204 0.000 0.769 67 G HN -0.329 7.784 8.290 -0.166 0.077 0.507 68 D N -0.144 120.029 120.400 -0.378 0.000 2.326 68 D HA 0.252 nan 4.640 nan 0.000 0.251 68 D C -1.400 174.484 176.300 -0.693 0.000 1.023 68 D CA -0.481 53.270 54.000 -0.415 0.000 0.966 68 D CB 2.976 43.543 40.800 -0.388 0.000 1.156 68 D HN -0.714 7.370 8.370 -0.450 0.017 0.494 69 T N -7.796 106.611 114.554 -0.244 0.000 3.328 69 T HA 0.068 nan 4.350 nan 0.000 0.297 69 T C -0.667 174.294 174.700 0.436 0.000 0.882 69 T CA -0.063 62.031 62.100 -0.011 0.000 0.906 69 T CB 1.215 70.033 68.868 -0.083 0.000 1.210 69 T HN -0.048 8.157 8.240 -0.058 0.000 0.631 70 N N 2.918 121.873 118.700 0.426 0.000 2.500 70 N HA 0.361 nan 4.740 nan 0.000 0.236 70 N C 0.989 176.638 175.510 0.232 0.000 1.022 70 N CA -1.279 51.947 53.050 0.293 0.000 0.935 70 N CB 0.571 39.155 38.487 0.161 0.000 1.147 70 N HN -0.402 8.510 8.380 0.399 -0.292 0.512 71 I N 7.170 127.820 120.570 0.134 0.000 2.285 71 I HA -0.574 nan 4.170 nan 0.000 0.253 71 I C 0.859 176.929 176.117 -0.078 0.000 1.104 71 I CA 2.954 64.208 61.300 -0.076 0.000 1.372 71 I CB -0.344 37.729 38.000 0.122 0.000 1.057 71 I HN 0.524 8.807 8.210 0.257 0.080 0.431 72 R N -0.186 120.314 120.500 0.001 0.000 2.196 72 R HA -0.507 nan 4.340 nan 0.000 0.244 72 R C 1.751 178.043 176.300 -0.013 0.000 1.121 72 R CA 2.788 58.880 56.100 -0.014 0.000 0.930 72 R CB -1.420 28.895 30.300 0.026 0.000 0.890 72 R HN -0.616 7.850 8.270 0.046 -0.168 0.435 73 F N -0.825 119.035 119.950 -0.150 0.000 2.091 73 F HA -0.324 nan 4.527 nan 0.000 0.299 73 F C 1.647 177.270 175.800 -0.296 0.000 1.103 73 F CA 3.328 61.220 58.000 -0.180 0.000 1.228 73 F CB -0.257 38.651 39.000 -0.153 0.000 0.984 73 F HN -0.696 7.717 8.300 0.187 0.000 0.477 74 L N -2.354 118.687 121.223 -0.303 0.000 2.079 74 L HA -0.459 nan 4.340 nan 0.000 0.210 74 L C 2.235 178.843 176.870 -0.437 0.000 1.081 74 L CA 2.968 57.517 54.840 -0.485 0.000 0.752 74 L CB -0.390 41.335 42.059 -0.558 0.000 0.896 74 L HN -0.946 7.007 8.230 -0.305 0.094 0.433 75 L N -2.157 118.873 121.223 -0.320 0.000 1.989 75 L HA -0.516 nan 4.340 nan 0.000 0.211 75 L C 2.498 179.209 176.870 -0.264 0.000 1.071 75 L CA 3.066 57.744 54.840 -0.270 0.000 0.749 75 L CB -1.096 40.889 42.059 -0.123 0.000 0.890 75 L HN 0.134 8.200 8.230 -0.252 0.012 0.431 76 Q N -2.015 117.636 119.800 -0.248 0.000 2.112 76 Q HA -0.326 nan 4.340 nan 0.000 0.206 76 Q C 2.112 177.909 176.000 -0.338 0.000 0.987 76 Q CA 2.769 58.426 55.803 -0.244 0.000 0.858 76 Q CB -0.075 28.546 28.738 -0.195 0.000 0.905 76 Q HN -0.588 7.469 8.270 -0.231 0.075 0.420 77 H N -2.998 115.750 119.070 -0.537 0.000 2.645 77 H HA 0.085 nan 4.556 nan 0.000 0.300 77 H C -1.071 174.039 175.328 -0.364 0.000 1.065 77 H CA 0.184 55.943 56.048 -0.481 0.000 1.173 77 H CB -0.107 29.242 29.762 -0.688 0.000 1.383 77 H HN -0.650 7.360 8.280 -0.419 0.019 0.566 78 R N -4.237 116.091 120.500 -0.286 0.000 3.651 78 R HA -0.414 nan 4.340 nan 0.000 0.292 78 R C -1.747 174.301 176.300 -0.419 0.000 1.161 78 R CA 1.050 57.001 56.100 -0.249 0.000 0.787 78 R CB -1.743 28.466 30.300 -0.151 0.000 1.249 78 R HN 0.248 8.121 8.270 -0.292 0.221 0.476 79 N N -1.545 116.791 118.700 -0.607 0.000 2.370 79 N HA 0.105 nan 4.740 nan 0.000 0.303 79 N C -1.431 173.541 175.510 -0.896 0.000 1.103 79 N CA -0.792 51.910 53.050 -0.580 0.000 0.848 79 N CB 1.355 39.641 38.487 -0.335 0.000 1.235 79 N HN -0.026 7.915 8.380 -0.569 0.098 0.496 80 H N -0.861 118.179 119.070 -0.051 0.000 3.627 80 H HA 0.203 nan 4.556 nan 0.000 0.262 80 H C 0.711 176.028 175.328 -0.018 0.000 1.166 80 H CA -0.357 55.674 56.048 -0.028 0.000 1.122 80 H CB 1.303 31.046 29.762 -0.030 0.000 1.787 80 H HN 0.137 8.311 8.280 -0.176 0.000 0.783 81 I N 1.829 122.414 120.570 0.025 0.000 2.113 81 I HA -0.438 nan 4.170 nan 0.000 0.242 81 I C 1.236 177.206 176.117 -0.245 0.000 1.057 81 I CA 5.200 66.438 61.300 -0.104 0.000 1.314 81 I CB 0.154 38.108 38.000 -0.077 0.000 1.022 81 I HN -0.677 7.783 8.210 -0.003 -0.252 0.408 82 W N -3.304 117.965 121.300 -0.051 0.000 3.285 82 W HA 0.036 nan 4.660 nan 0.000 0.426 82 W C -0.742 175.806 176.519 0.050 0.000 0.957 82 W CA -0.680 56.647 57.345 -0.030 0.000 1.932 82 W CB -1.699 27.797 29.460 0.059 0.000 0.961 82 W HN -0.130 8.175 8.180 0.209 0.000 0.832 83 D N 0.384 120.890 120.400 0.177 0.000 2.106 83 D HA -0.221 nan 4.640 nan 0.000 0.203 83 D C 1.519 178.059 176.300 0.401 0.000 0.977 83 D CA 3.138 57.312 54.000 0.290 0.000 0.844 83 D CB 0.318 41.261 40.800 0.238 0.000 1.002 83 D HN -0.618 7.718 8.370 0.073 0.078 0.461 84 E N 0.146 120.549 120.200 0.337 0.000 2.273 84 E HA -0.296 nan 4.350 nan 0.000 0.198 84 E C 1.895 178.821 176.600 0.542 0.000 1.002 84 E CA 2.710 59.404 56.400 0.491 0.000 0.828 84 E CB -0.722 29.200 29.700 0.370 0.000 0.747 84 E HN 0.445 8.939 8.360 0.223 0.000 0.491 85 W N -0.922 120.596 121.300 0.363 0.000 2.418 85 W HA -0.130 nan 4.660 nan 0.000 0.292 85 W C 1.480 178.178 176.519 0.297 0.000 1.213 85 W CA 2.175 59.710 57.345 0.317 0.000 1.283 85 W CB -0.847 28.811 29.460 0.329 0.000 1.119 85 W HN -0.301 8.034 8.180 0.276 0.011 0.542 86 A N -1.427 121.735 122.820 0.571 0.000 2.168 86 A HA -0.224 nan 4.320 nan 0.000 0.215 86 A C 1.467 179.072 177.584 0.035 0.000 1.152 86 A CA 2.641 54.952 52.037 0.458 0.000 0.716 86 A CB -1.264 18.141 19.000 0.675 0.000 0.794 86 A HN -0.314 8.198 8.150 0.603 0.000 0.465 87 F N -0.831 119.080 119.950 -0.064 0.000 2.274 87 F HA -0.096 nan 4.527 nan 0.000 0.288 87 F C 1.307 177.053 175.800 -0.091 0.000 1.069 87 F CA 2.498 60.314 58.000 -0.307 0.000 1.343 87 F CB 0.799 39.708 39.000 -0.153 0.000 1.089 87 F HN -0.644 7.734 8.300 0.450 0.192 0.517 88 E N -0.318 120.060 120.200 0.296 0.000 2.068 88 E HA -0.534 nan 4.350 nan 0.000 0.207 88 E C 2.087 178.753 176.600 0.110 0.000 1.032 88 E CA 3.811 60.420 56.400 0.348 0.000 0.839 88 E CB -0.238 29.713 29.700 0.418 0.000 0.758 88 E HN -0.405 8.301 8.360 0.577 0.000 0.457 89 K N -1.193 119.282 120.400 0.125 0.000 1.969 89 K HA -0.337 nan 4.320 nan 0.000 0.223 89 K C 2.210 178.788 176.600 -0.036 0.000 1.048 89 K CA 3.090 59.451 56.287 0.125 0.000 0.983 89 K CB -0.135 32.554 32.500 0.314 0.000 0.738 89 K HN -0.500 7.880 8.250 0.216 0.000 0.446 90 W N -2.094 118.836 121.300 -0.618 0.000 2.708 90 W HA -0.212 nan 4.660 nan 0.000 0.256 90 W C 0.523 176.604 176.519 -0.730 0.000 1.243 90 W CA 2.148 58.964 57.345 -0.882 0.000 1.261 90 W CB -0.121 28.544 29.460 -1.324 0.000 1.142 90 W HN 0.207 8.045 8.180 -0.408 0.098 0.645 91 V N -8.503 111.058 119.914 -0.589 0.000 3.548 91 V HA 0.190 nan 4.120 nan 0.000 0.279 91 V C 0.137 176.162 176.094 -0.115 0.000 1.446 91 V CA 0.576 62.639 62.300 -0.395 0.000 1.023 91 V CB 0.084 31.626 31.823 -0.468 0.000 0.820 91 V HN -0.922 6.933 8.190 -0.443 0.069 0.438 92 K N 0.026 120.366 120.400 -0.099 0.000 2.367 92 K HA 0.045 nan 4.320 nan 0.000 0.194 92 K C 0.230 176.801 176.600 -0.048 0.000 1.027 92 K CA -0.664 55.602 56.287 -0.035 0.000 1.075 92 K CB -0.291 32.217 32.500 0.014 0.000 0.845 92 K HN -0.546 7.625 8.250 -0.132 0.000 0.529 93 S N 1.939 117.593 115.700 -0.078 0.000 2.631 93 S HA -0.252 nan 4.470 nan 0.000 0.311 93 S C 0.808 175.360 174.600 -0.080 0.000 1.254 93 S CA 1.764 59.953 58.200 -0.017 0.000 1.039 93 S CB 0.540 63.699 63.200 -0.068 0.000 0.753 93 S HN -0.465 7.690 8.310 -0.148 0.065 0.494 94 D N 5.800 126.201 120.400 0.001 0.000 2.117 94 D HA -0.139 nan 4.640 nan 0.000 0.197 94 D C -0.255 175.907 176.300 -0.230 0.000 0.987 94 D CA 2.941 56.880 54.000 -0.103 0.000 0.829 94 D CB 0.405 41.220 40.800 0.025 0.000 0.961 94 D HN 0.634 9.069 8.370 0.108 0.000 0.460 95 E N -3.584 116.633 120.200 0.029 0.000 3.896 95 E HA 0.090 nan 4.350 nan 0.000 0.217 95 E C -1.971 174.771 176.600 0.236 0.000 1.150 95 E CA -0.741 55.734 56.400 0.125 0.000 1.338 95 E CB -0.458 29.408 29.700 0.275 0.000 1.242 95 E HN -0.060 8.412 8.360 0.188 0.000 0.435 96 Y N 1.141 121.274 120.300 -0.278 0.000 2.555 96 Y HA 0.133 nan 4.550 nan 0.000 0.317 96 Y C -2.042 173.599 175.900 -0.431 0.000 0.928 96 Y CA -1.395 56.270 58.100 -0.726 0.000 1.116 96 Y CB 0.120 37.570 38.460 -1.683 0.000 1.169 96 Y HN -0.361 7.802 8.280 -0.194 0.000 0.627 97 H N 3.054 121.963 119.070 -0.269 0.000 3.232 97 H HA -0.059 nan 4.556 nan 0.000 0.254 97 H C 0.004 175.102 175.328 -0.383 0.000 1.213 97 H CA 1.086 56.973 56.048 -0.268 0.000 1.503 97 H CB -0.546 29.149 29.762 -0.112 0.000 1.563 97 H HN 0.245 8.493 8.280 -0.054 0.000 0.490 98 G N 5.803 114.358 108.800 -0.407 0.000 2.060 98 G HA2 -0.148 nan 3.960 nan 0.000 0.060 98 G HA3 -0.148 nan 3.960 nan 0.000 0.060 98 G C -2.405 172.198 174.900 -0.496 0.000 0.724 98 G CA 0.528 45.392 45.100 -0.394 0.000 1.129 98 G HN -0.181 7.817 8.290 -0.486 0.000 0.374 99 P HA 0.222 nan 4.420 nan 0.000 0.232 99 P C -0.978 176.228 177.300 -0.156 0.000 1.738 99 P CA -0.970 61.954 63.100 -0.294 0.000 0.948 99 P CB -1.597 30.027 31.700 -0.128 0.000 1.943 100 D N 1.468 121.765 120.400 -0.170 0.000 2.667 100 D HA -0.294 nan 4.640 nan 0.000 0.226 100 D C -0.659 175.684 176.300 0.071 0.000 1.137 100 D CA 1.195 55.194 54.000 -0.002 0.000 0.855 100 D CB 0.250 41.033 40.800 -0.027 0.000 1.194 100 D HN -0.251 7.910 8.370 -0.241 0.064 0.492 101 M N 1.917 121.600 119.600 0.138 0.000 2.771 101 M HA 0.230 nan 4.480 nan 0.000 0.341 101 M C -0.556 176.036 176.300 0.487 0.000 1.226 101 M CA -1.542 53.907 55.300 0.249 0.000 0.955 101 M CB -0.684 32.006 32.600 0.149 0.000 1.318 101 M HN 0.296 8.655 8.290 0.115 0.000 0.514 102 T N -1.104 113.665 114.554 0.359 0.000 2.903 102 T HA -0.256 nan 4.350 nan 0.000 0.299 102 T C 0.381 175.295 174.700 0.357 0.000 1.041 102 T CA 0.933 63.229 62.100 0.326 0.000 1.138 102 T CB -0.095 68.901 68.868 0.212 0.000 1.040 102 T HN -0.108 8.223 8.240 0.252 0.060 0.524 103 D N 1.648 122.145 120.400 0.162 0.000 2.997 103 D HA -0.385 nan 4.640 nan 0.000 0.226 103 D C 0.681 176.840 176.300 -0.235 0.000 1.189 103 D CA 1.637 55.614 54.000 -0.038 0.000 0.834 103 D CB -0.298 40.461 40.800 -0.068 0.000 1.105 103 D HN 0.502 8.962 8.370 0.150 0.000 0.415 104 F N -3.720 116.136 119.950 -0.157 0.000 2.115 104 F HA -0.376 nan 4.527 nan 0.000 0.300 104 F C 1.150 176.706 175.800 -0.408 0.000 1.092 104 F CA 2.453 60.238 58.000 -0.357 0.000 1.245 104 F CB -1.481 37.312 39.000 -0.345 0.000 0.995 104 F HN -0.231 8.361 8.300 0.557 0.043 0.481 105 G N -1.359 106.907 108.800 -0.888 0.000 2.453 105 G HA2 -0.359 nan 3.960 nan 0.000 0.215 105 G HA3 -0.359 nan 3.960 nan 0.000 0.215 105 G C 1.199 175.975 174.900 -0.207 0.000 1.201 105 G CA 1.656 46.489 45.100 -0.446 0.000 0.784 105 G HN 0.457 7.830 8.290 -1.529 0.000 0.545 106 H N 0.327 119.245 119.070 -0.253 0.000 2.570 106 H HA -0.042 nan 4.556 nan 0.000 0.280 106 H C 0.222 175.434 175.328 -0.192 0.000 1.038 106 H CA 0.630 56.582 56.048 -0.160 0.000 1.186 106 H CB -0.481 29.212 29.762 -0.115 0.000 1.339 106 H HN 0.017 8.186 8.280 -0.186 0.000 0.615 107 R N -3.249 117.125 120.500 -0.210 0.000 2.531 107 R HA 0.188 nan 4.340 nan 0.000 0.316 107 R C -1.296 174.864 176.300 -0.233 0.000 0.955 107 R CA -0.807 55.093 56.100 -0.333 0.000 1.120 107 R CB 1.574 31.453 30.300 -0.702 0.000 1.361 107 R HN -0.569 7.438 8.270 -0.286 0.092 0.534 108 S N 1.751 117.394 115.700 -0.095 0.000 2.505 108 S HA -0.092 nan 4.470 nan 0.000 0.276 108 S C -0.315 174.331 174.600 0.076 0.000 1.274 108 S CA 1.821 60.074 58.200 0.088 0.000 1.053 108 S CB 0.356 63.654 63.200 0.163 0.000 0.919 108 S HN -0.513 7.593 8.310 -0.139 0.121 0.490 109 Q N 5.025 124.884 119.800 0.099 0.000 7.908 109 Q HA -0.155 nan 4.340 nan 0.000 0.367 109 Q C -0.706 175.335 176.000 0.069 0.000 0.988 109 Q CA 1.697 57.546 55.803 0.078 0.000 0.537 109 Q CB -1.073 27.702 28.738 0.061 0.000 0.158 109 Q HN 0.339 8.690 8.270 0.136 0.000 0.895 110 K N 0.722 121.152 120.400 0.049 0.000 2.296 110 K HA -0.069 nan 4.320 nan 0.000 0.200 110 K C 0.408 177.077 176.600 0.115 0.000 1.048 110 K CA 0.389 56.707 56.287 0.052 0.000 0.966 110 K CB -0.252 32.245 32.500 -0.004 0.000 0.754 110 K HN -0.053 8.160 8.250 0.021 0.049 0.466 111 D N -0.947 119.554 120.400 0.168 0.000 4.570 111 D HA -0.324 nan 4.640 nan 0.000 0.219 111 D C -1.594 174.925 176.300 0.365 0.000 0.595 111 D CA 2.443 56.591 54.000 0.247 0.000 1.484 111 D CB -3.008 37.895 40.800 0.172 0.000 0.932 111 D HN -0.391 8.063 8.370 0.141 0.000 0.407 112 P HA -0.178 nan 4.420 nan 0.000 0.218 112 P C -0.034 177.330 177.300 0.107 0.000 1.149 112 P CA 2.352 65.551 63.100 0.165 0.000 0.817 112 P CB -0.236 31.537 31.700 0.122 0.000 0.785 113 E N -3.370 116.850 120.200 0.035 0.000 2.452 113 E HA -0.036 nan 4.350 nan 0.000 0.197 113 E C 1.693 178.126 176.600 -0.278 0.000 1.022 113 E CA 1.320 57.612 56.400 -0.180 0.000 0.890 113 E CB -0.765 28.729 29.700 -0.344 0.000 0.918 113 E HN -0.041 8.394 8.360 0.124 0.000 0.496 114 F N -0.170 119.872 119.950 0.153 0.000 2.582 114 F HA 0.079 nan 4.527 nan 0.000 0.290 114 F C 1.014 176.902 175.800 0.147 0.000 1.115 114 F CA 1.254 59.392 58.000 0.230 0.000 1.445 114 F CB -0.446 38.694 39.000 0.234 0.000 1.126 114 F HN 0.278 8.626 8.300 0.291 0.127 0.574 115 A N 0.243 123.241 122.820 0.296 0.000 1.912 115 A HA -0.513 nan 4.320 nan 0.000 0.217 115 A C 1.272 178.995 177.584 0.231 0.000 1.309 115 A CA 3.553 55.732 52.037 0.236 0.000 0.726 115 A CB -1.024 18.078 19.000 0.170 0.000 0.840 115 A HN -0.089 8.123 8.150 0.312 0.125 0.473 116 A N -3.566 119.333 122.820 0.132 0.000 1.881 116 A HA -0.059 nan 4.320 nan 0.000 0.210 116 A C 2.332 179.922 177.584 0.010 0.000 1.239 116 A CA 2.069 54.159 52.037 0.089 0.000 0.629 116 A CB -0.641 18.385 19.000 0.044 0.000 0.906 116 A HN 0.178 8.391 8.150 0.106 0.000 0.460 117 V N 0.060 119.978 119.914 0.007 0.000 2.278 117 V HA -0.479 nan 4.120 nan 0.000 0.251 117 V C 1.611 177.681 176.094 -0.040 0.000 1.062 117 V CA 4.004 66.295 62.300 -0.015 0.000 1.038 117 V CB -0.988 30.828 31.823 -0.011 0.000 0.646 117 V HN -0.139 8.069 8.190 0.030 0.000 0.447 118 Y N 0.155 120.435 120.300 -0.032 0.000 2.049 118 Y HA -0.495 nan 4.550 nan 0.000 0.277 118 Y C 1.226 177.063 175.900 -0.105 0.000 1.143 118 Y CA 3.113 61.194 58.100 -0.032 0.000 1.115 118 Y CB -0.871 37.636 38.460 0.078 0.000 0.975 118 Y HN -0.525 7.726 8.280 0.059 0.065 0.487 119 H N -2.019 116.312 119.070 -1.231 0.000 2.501 119 H HA -0.406 nan 4.556 nan 0.000 0.296 119 H C 2.285 177.252 175.328 -0.601 0.000 1.115 119 H CA 3.380 58.805 56.048 -1.039 0.000 1.242 119 H CB -0.385 29.101 29.762 -0.460 0.000 1.363 119 H HN -0.311 7.455 8.280 -0.857 0.000 0.537 120 E N -3.469 116.554 120.200 -0.295 0.000 2.562 120 E HA 0.005 nan 4.350 nan 0.000 0.214 120 E C 0.217 176.783 176.600 -0.058 0.000 0.979 120 E CA 0.000 56.309 56.400 -0.151 0.000 1.002 120 E CB -0.061 29.589 29.700 -0.084 0.000 1.048 120 E HN -0.348 7.681 8.360 -0.275 0.165 0.488 121 E N 0.256 120.428 120.200 -0.047 0.000 2.076 121 E HA -0.159 nan 4.350 nan 0.000 0.190 121 E C 1.423 178.172 176.600 0.248 0.000 0.979 121 E CA 1.563 58.101 56.400 0.231 0.000 0.807 121 E CB -0.059 29.896 29.700 0.425 0.000 0.761 121 E HN -0.052 7.993 8.360 -0.160 0.219 0.454 122 M N -0.107 119.258 119.600 -0.392 0.000 2.091 122 M HA -0.325 nan 4.480 nan 0.000 0.259 122 M C 2.033 178.197 176.300 -0.226 0.000 1.076 122 M CA 3.127 57.868 55.300 -0.933 0.000 1.111 122 M CB -0.330 31.578 32.600 -1.153 0.000 1.291 122 M HN 0.255 8.215 8.290 -0.533 0.011 0.417 123 A N -3.117 119.580 122.820 -0.205 0.000 1.997 123 A HA -0.367 nan 4.320 nan 0.000 0.221 123 A C 1.695 179.252 177.584 -0.044 0.000 1.172 123 A CA 3.453 55.425 52.037 -0.108 0.000 0.645 123 A CB -0.922 18.000 19.000 -0.131 0.000 0.813 123 A HN -0.091 7.882 8.150 -0.294 0.000 0.454 124 K N -1.457 118.948 120.400 0.008 0.000 2.076 124 K HA -0.203 nan 4.320 nan 0.000 0.204 124 K C 2.398 178.969 176.600 -0.047 0.000 1.051 124 K CA 1.984 58.280 56.287 0.015 0.000 0.949 124 K CB -0.224 32.331 32.500 0.091 0.000 0.726 124 K HN -0.879 7.341 8.250 0.029 0.047 0.443 125 F N 2.126 121.989 119.950 -0.145 0.000 2.111 125 F HA -0.473 nan 4.527 nan 0.000 0.300 125 F C 1.272 176.925 175.800 -0.247 0.000 1.088 125 F CA 3.102 60.806 58.000 -0.494 0.000 1.243 125 F CB -0.262 38.585 39.000 -0.255 0.000 0.996 125 F HN -0.091 8.403 8.300 0.324 0.000 0.483 126 D N -2.292 117.941 120.400 -0.278 0.000 2.149 126 D HA -0.334 nan 4.640 nan 0.000 0.198 126 D C 2.242 178.415 176.300 -0.211 0.000 0.990 126 D CA 3.382 57.221 54.000 -0.267 0.000 0.839 126 D CB -0.827 39.941 40.800 -0.052 0.000 0.948 126 D HN -0.222 8.076 8.370 0.026 0.087 0.460 127 D N -0.748 119.568 120.400 -0.140 0.000 2.183 127 D HA -0.094 nan 4.640 nan 0.000 0.203 127 D C 2.324 178.635 176.300 0.019 0.000 0.969 127 D CA 2.878 56.875 54.000 -0.005 0.000 0.842 127 D CB -0.101 40.690 40.800 -0.015 0.000 0.957 127 D HN -0.230 7.932 8.370 -0.147 0.120 0.484 128 R N 0.902 121.281 120.500 -0.201 0.000 2.092 128 R HA -0.194 nan 4.340 nan 0.000 0.231 128 R C 2.616 178.889 176.300 -0.045 0.000 1.119 128 R CA 3.082 59.045 56.100 -0.228 0.000 0.970 128 R CB -0.040 29.822 30.300 -0.729 0.000 0.864 128 R HN -0.722 7.358 8.270 -0.317 0.000 0.440 129 V N -0.375 119.459 119.914 -0.133 0.000 2.527 129 V HA -0.352 nan 4.120 nan 0.000 0.255 129 V C 1.381 177.415 176.094 -0.099 0.000 1.081 129 V CA 3.772 65.991 62.300 -0.134 0.000 1.092 129 V CB -0.581 31.044 31.823 -0.331 0.000 0.673 129 V HN -0.228 7.761 8.190 -0.335 0.000 0.470 130 L N -4.979 116.166 121.223 -0.129 0.000 2.590 130 L HA -0.087 nan 4.340 nan 0.000 0.227 130 L C 0.492 177.042 176.870 -0.533 0.000 1.099 130 L CA 1.880 56.548 54.840 -0.287 0.000 0.872 130 L CB 0.472 42.325 42.059 -0.343 0.000 1.088 130 L HN -0.154 7.842 8.230 -0.095 0.176 0.479 131 H N -4.360 114.686 119.070 -0.039 0.000 2.602 131 H HA 0.177 nan 4.556 nan 0.000 0.222 131 H C -0.788 174.538 175.328 -0.004 0.000 0.886 131 H CA 0.472 56.504 56.048 -0.026 0.000 1.008 131 H CB 2.384 32.120 29.762 -0.043 0.000 1.380 131 H HN -0.363 7.797 8.280 -0.004 0.118 0.417 132 D N 2.084 122.550 120.400 0.110 0.000 2.468 132 D HA 0.100 nan 4.640 nan 0.000 0.218 132 D C 0.075 176.452 176.300 0.128 0.000 1.155 132 D CA -2.000 52.063 54.000 0.106 0.000 0.924 132 D CB -0.287 40.567 40.800 0.091 0.000 1.029 132 D HN -0.464 7.965 8.370 0.098 0.000 0.515 133 D N 4.871 125.318 120.400 0.079 0.000 2.311 133 D HA -0.314 nan 4.640 nan 0.000 0.212 133 D C 1.120 177.469 176.300 0.082 0.000 0.972 133 D CA 2.355 56.391 54.000 0.060 0.000 0.887 133 D CB -0.476 40.343 40.800 0.033 0.000 0.915 133 D HN -0.131 8.260 8.370 0.063 0.017 0.497 134 A N -0.870 122.022 122.820 0.120 0.000 1.978 134 A HA -0.255 nan 4.320 nan 0.000 0.220 134 A C 1.871 179.540 177.584 0.141 0.000 1.170 134 A CA 2.527 54.640 52.037 0.127 0.000 0.636 134 A CB -0.619 18.480 19.000 0.165 0.000 0.810 134 A HN -0.356 7.922 8.150 0.125 -0.054 0.448 135 F N -1.584 118.398 119.950 0.054 0.000 2.387 135 F HA -0.175 nan 4.527 nan 0.000 0.294 135 F C 0.961 176.771 175.800 0.017 0.000 1.093 135 F CA 2.591 60.638 58.000 0.078 0.000 1.420 135 F CB 0.519 39.511 39.000 -0.013 0.000 1.086 135 F HN 0.156 8.661 8.300 0.371 0.017 0.531 136 A N -0.338 122.535 122.820 0.088 0.000 1.828 136 A HA -0.408 nan 4.320 nan 0.000 0.215 136 A C 1.806 179.391 177.584 0.001 0.000 1.203 136 A CA 2.944 54.993 52.037 0.020 0.000 0.614 136 A CB -1.068 17.943 19.000 0.018 0.000 0.844 136 A HN -0.474 7.698 8.150 0.127 0.054 0.445 137 A N -0.972 121.847 122.820 -0.002 0.000 1.873 137 A HA -0.356 nan 4.320 nan 0.000 0.219 137 A C 1.628 179.158 177.584 -0.090 0.000 1.269 137 A CA 3.001 55.023 52.037 -0.026 0.000 0.671 137 A CB -0.737 18.250 19.000 -0.022 0.000 0.842 137 A HN -0.037 8.032 8.150 0.018 0.092 0.460 138 K N -4.269 116.028 120.400 -0.172 0.000 2.476 138 K HA -0.110 nan 4.320 nan 0.000 0.196 138 K C 0.028 176.187 176.600 -0.735 0.000 1.025 138 K CA 0.623 56.688 56.287 -0.370 0.000 1.138 138 K CB 0.316 32.601 32.500 -0.359 0.000 0.860 138 K HN -0.345 7.718 8.250 -0.127 0.111 0.515 139 Y N -3.240 116.931 120.300 -0.214 0.000 2.713 139 Y HA 0.011 nan 4.550 nan 0.000 0.265 139 Y C 0.475 176.469 175.900 0.156 0.000 1.177 139 Y CA 1.144 59.181 58.100 -0.105 0.000 1.144 139 Y CB 2.592 40.812 38.460 -0.400 0.000 1.360 139 Y HN -0.233 7.762 8.280 -0.159 0.190 0.491 140 G N -1.836 107.094 108.800 0.218 0.000 2.679 140 G HA2 -0.206 nan 3.960 nan 0.000 0.212 140 G HA3 -0.206 nan 3.960 nan 0.000 0.212 140 G C -1.350 173.701 174.900 0.252 0.000 1.137 140 G CA 0.551 45.796 45.100 0.242 0.000 0.787 140 G HN -0.326 7.910 8.290 0.080 0.101 0.534 141 D N -0.519 119.990 120.400 0.182 0.000 2.428 141 D HA 0.182 nan 4.640 nan 0.000 0.221 141 D C 0.524 176.912 176.300 0.146 0.000 1.123 141 D CA -1.223 52.870 54.000 0.155 0.000 0.869 141 D CB 0.417 41.255 40.800 0.063 0.000 1.032 141 D HN -0.705 7.653 8.370 0.132 0.091 0.506 142 L N 4.326 125.682 121.223 0.222 0.000 2.478 142 L HA -0.070 nan 4.340 nan 0.000 0.223 142 L C 1.583 178.493 176.870 0.066 0.000 1.140 142 L CA -0.361 54.608 54.840 0.215 0.000 0.842 142 L CB -1.273 41.017 42.059 0.384 0.000 0.953 142 L HN -0.059 8.338 8.230 0.279 0.000 0.452 143 G N -0.956 107.854 108.800 0.016 0.000 4.026 143 G HA2 -0.473 nan 3.960 nan 0.000 0.309 143 G HA3 -0.473 nan 3.960 nan 0.000 0.309 143 G C -0.677 174.157 174.900 -0.110 0.000 1.411 143 G CA 0.999 46.062 45.100 -0.062 0.000 1.037 143 G HN -0.543 7.898 8.290 0.053 -0.119 0.687 144 L N 4.312 125.447 121.223 -0.147 0.000 2.387 144 L HA 0.182 nan 4.340 nan 0.000 0.267 144 L C -1.125 175.626 176.870 -0.198 0.000 1.197 144 L CA -0.225 54.495 54.840 -0.199 0.000 1.070 144 L CB -0.827 41.081 42.059 -0.251 0.000 1.349 144 L HN -0.446 7.703 8.230 -0.135 0.000 0.422 145 V N 2.398 122.179 119.914 -0.222 0.000 3.204 145 V HA 0.420 nan 4.120 nan 0.000 0.316 145 V C -0.067 175.772 176.094 -0.425 0.000 1.160 145 V CA -2.879 59.244 62.300 -0.294 0.000 1.044 145 V CB 3.931 35.598 31.823 -0.260 0.000 1.136 145 V HN 0.014 8.045 8.190 -0.221 0.026 0.455 146 Y N 1.291 121.204 120.300 -0.645 0.000 2.151 146 Y HA -0.336 nan 4.550 nan 0.000 0.284 146 Y C 1.922 177.175 175.900 -1.080 0.000 1.166 146 Y CA 4.070 61.483 58.100 -1.144 0.000 1.163 146 Y CB -0.213 36.944 38.460 -2.172 0.000 0.974 146 Y HN 0.637 8.552 8.280 -0.608 0.000 0.511 147 G N -4.431 104.010 108.800 -0.598 0.000 2.479 147 G HA2 -0.396 nan 3.960 nan 0.000 0.220 147 G HA3 -0.396 nan 3.960 nan 0.000 0.220 147 G C 0.951 175.711 174.900 -0.233 0.000 1.115 147 G CA 1.909 46.764 45.100 -0.410 0.000 0.757 147 G HN 0.588 8.588 8.290 -0.483 0.000 0.560 148 S N -0.531 115.043 115.700 -0.210 0.000 2.517 148 S HA 0.037 nan 4.470 nan 0.000 0.214 148 S C 1.388 175.993 174.600 0.010 0.000 0.991 148 S CA 1.425 59.572 58.200 -0.089 0.000 0.906 148 S CB 0.587 63.728 63.200 -0.099 0.000 0.789 148 S HN -0.312 7.703 8.310 -0.282 0.126 0.513 149 Q N 0.571 120.387 119.800 0.026 0.000 2.250 149 Q HA -0.018 nan 4.340 nan 0.000 0.200 149 Q C 1.540 177.891 176.000 0.585 0.000 0.941 149 Q CA 2.716 58.703 55.803 0.307 0.000 0.872 149 Q CB 0.601 29.536 28.738 0.329 0.000 0.965 149 Q HN -0.207 7.868 8.270 -0.122 0.122 0.480 150 W N -3.546 117.876 121.300 0.203 0.000 2.539 150 W HA 0.024 nan 4.660 nan 0.000 0.281 150 W C 1.400 177.995 176.519 0.127 0.000 1.220 150 W CA 0.181 57.656 57.345 0.216 0.000 1.332 150 W CB 0.282 29.884 29.460 0.236 0.000 1.095 150 W HN 0.475 8.700 8.180 0.219 0.086 0.571 151 R N -3.344 117.288 120.500 0.219 0.000 2.508 151 R HA 0.090 nan 4.340 nan 0.000 0.300 151 R C -0.740 175.585 176.300 0.042 0.000 0.970 151 R CA 0.185 56.331 56.100 0.076 0.000 1.102 151 R CB 0.788 31.045 30.300 -0.072 0.000 1.246 151 R HN -0.357 7.882 8.270 0.147 0.119 0.539 152 A N -0.893 121.983 122.820 0.093 0.000 2.897 152 A HA 0.125 nan 4.320 nan 0.000 0.230 152 A C -0.920 176.727 177.584 0.106 0.000 0.896 152 A CA -1.123 50.943 52.037 0.049 0.000 1.114 152 A CB 0.451 19.437 19.000 -0.023 0.000 1.230 152 A HN -0.299 7.836 8.150 0.140 0.099 0.481 153 W N 1.044 122.355 121.300 0.019 0.000 2.385 153 W HA -0.228 nan 4.660 nan 0.000 0.336 153 W C -1.948 174.594 176.519 0.038 0.000 1.351 153 W CA 1.888 59.264 57.345 0.052 0.000 1.295 153 W CB 0.721 30.216 29.460 0.059 0.000 1.239 153 W HN -0.624 7.776 8.180 0.367 0.000 0.565 154 H N 4.732 123.652 119.070 -0.250 0.000 2.581 154 H HA 0.329 nan 4.556 nan 0.000 0.308 154 H C -0.014 175.251 175.328 -0.104 0.000 1.040 154 H CA -0.316 55.652 56.048 -0.132 0.000 1.231 154 H CB 1.158 30.811 29.762 -0.181 0.000 1.396 154 H HN -0.053 7.959 8.280 -0.447 0.000 0.467 155 T N 2.722 117.391 114.554 0.191 0.000 2.788 155 T HA 0.214 nan 4.350 nan 0.000 0.287 155 T C 1.405 176.188 174.700 0.137 0.000 1.007 155 T CA -1.193 61.041 62.100 0.223 0.000 1.005 155 T CB 0.692 69.661 68.868 0.167 0.000 1.012 155 T HN 0.068 8.392 8.240 0.140 0.000 0.530 156 S N 0.458 116.233 115.700 0.125 0.000 2.723 156 S HA -0.096 nan 4.470 nan 0.000 0.231 156 S C -0.251 174.385 174.600 0.059 0.000 0.967 156 S CA 1.479 59.728 58.200 0.081 0.000 0.958 156 S CB -0.333 62.914 63.200 0.079 0.000 0.778 156 S HN 0.382 8.783 8.310 0.151 0.000 0.537 157 K N -0.415 120.022 120.400 0.062 0.000 3.365 157 K HA 0.191 nan 4.320 nan 0.000 0.187 157 K C -0.035 176.591 176.600 0.043 0.000 1.062 157 K CA -0.734 55.580 56.287 0.045 0.000 0.882 157 K CB 0.030 32.552 32.500 0.038 0.000 0.750 157 K HN -0.523 7.642 8.250 0.077 0.132 0.479 158 G N 1.948 110.786 108.800 0.063 0.000 3.163 158 G HA2 -0.646 nan 3.960 nan 0.000 0.227 158 G HA3 -0.646 nan 3.960 nan 0.000 0.227 158 G C -1.140 173.796 174.900 0.060 0.000 1.300 158 G CA 1.625 46.772 45.100 0.078 0.000 0.867 158 G HN 0.107 8.439 8.290 0.071 0.000 0.533 159 D N 1.007 121.391 120.400 -0.027 0.000 2.249 159 D HA 0.061 nan 4.640 nan 0.000 0.269 159 D C -0.842 175.305 176.300 -0.255 0.000 1.220 159 D CA -0.059 53.861 54.000 -0.134 0.000 1.016 159 D CB 0.602 41.363 40.800 -0.065 0.000 1.133 159 D HN -0.242 8.049 8.370 -0.002 0.078 0.533 160 T N -2.140 112.308 114.554 -0.177 0.000 2.886 160 T HA 0.309 nan 4.350 nan 0.000 0.292 160 T C -1.064 173.632 174.700 -0.006 0.000 1.012 160 T CA -0.649 61.371 62.100 -0.134 0.000 0.982 160 T CB 1.997 70.738 68.868 -0.211 0.000 1.018 160 T HN -0.202 7.971 8.240 -0.112 0.000 0.451 161 I N 5.495 126.113 120.570 0.080 0.000 2.441 161 I HA 0.343 nan 4.170 nan 0.000 0.295 161 I C -2.406 173.765 176.117 0.089 0.000 0.994 161 I CA -1.847 59.496 61.300 0.072 0.000 1.144 161 I CB 3.142 41.181 38.000 0.065 0.000 1.314 161 I HN 0.213 8.518 8.210 0.157 0.000 0.445 162 D N 7.642 128.070 120.400 0.046 0.000 2.411 162 D HA 0.152 nan 4.640 nan 0.000 0.225 162 D C -0.355 175.982 176.300 0.060 0.000 1.156 162 D CA -1.146 52.883 54.000 0.048 0.000 0.874 162 D CB 0.509 41.309 40.800 0.000 0.000 1.034 162 D HN 0.375 8.761 8.370 0.026 0.000 0.502 163 Q N 6.051 125.913 119.800 0.103 0.000 2.212 163 Q HA -0.057 nan 4.340 nan 0.000 0.199 163 Q C 1.864 177.907 176.000 0.071 0.000 0.950 163 Q CA 2.513 58.362 55.803 0.076 0.000 0.863 163 Q CB 0.739 29.533 28.738 0.094 0.000 0.944 163 Q HN 0.144 8.506 8.270 0.154 0.000 0.465 164 L N -0.985 120.329 121.223 0.152 0.000 2.217 164 L HA -0.109 nan 4.340 nan 0.000 0.211 164 L C 1.529 178.521 176.870 0.204 0.000 1.107 164 L CA 2.198 57.119 54.840 0.135 0.000 0.783 164 L CB -0.316 41.937 42.059 0.324 0.000 0.919 164 L HN -0.239 8.122 8.230 0.220 0.000 0.442 165 G N -1.097 107.868 108.800 0.274 0.000 2.418 165 G HA2 -0.419 nan 3.960 nan 0.000 0.217 165 G HA3 -0.419 nan 3.960 nan 0.000 0.217 165 G C 0.801 175.752 174.900 0.086 0.000 1.158 165 G CA 2.315 47.588 45.100 0.288 0.000 0.771 165 G HN -0.462 8.158 8.290 0.193 -0.215 0.545 166 D N 1.313 121.724 120.400 0.018 0.000 2.269 166 D HA -0.113 nan 4.640 nan 0.000 0.208 166 D C 2.426 178.664 176.300 -0.103 0.000 0.963 166 D CA 2.884 56.861 54.000 -0.038 0.000 0.864 166 D CB -0.229 40.548 40.800 -0.039 0.000 0.936 166 D HN -0.701 7.685 8.370 0.026 0.000 0.505 167 V N 1.598 121.406 119.914 -0.177 0.000 2.287 167 V HA -0.402 nan 4.120 nan 0.000 0.248 167 V C 1.941 177.876 176.094 -0.265 0.000 1.053 167 V CA 4.589 66.681 62.300 -0.346 0.000 1.027 167 V CB -0.339 31.067 31.823 -0.695 0.000 0.646 167 V HN -0.687 7.416 8.190 -0.145 0.000 0.447 168 I N -1.792 118.669 120.570 -0.182 0.000 2.439 168 I HA -0.357 nan 4.170 nan 0.000 0.251 168 I C 1.984 178.035 176.117 -0.110 0.000 1.139 168 I CA 2.673 63.883 61.300 -0.151 0.000 1.438 168 I CB -0.091 37.809 38.000 -0.167 0.000 1.085 168 I HN -0.243 7.887 8.210 -0.134 0.000 0.427 169 E N -1.975 118.173 120.200 -0.086 0.000 2.364 169 E HA 0.008 nan 4.350 nan 0.000 0.196 169 E C 2.082 178.618 176.600 -0.106 0.000 0.990 169 E CA 1.793 58.143 56.400 -0.084 0.000 0.886 169 E CB 0.453 30.118 29.700 -0.059 0.000 0.866 169 E HN -0.534 7.785 8.360 -0.070 0.000 0.493 170 Q N 0.183 119.921 119.800 -0.102 0.000 2.137 170 Q HA -0.190 nan 4.340 nan 0.000 0.198 170 Q C 2.740 178.688 176.000 -0.087 0.000 0.960 170 Q CA 2.987 58.732 55.803 -0.097 0.000 0.847 170 Q CB 0.311 29.011 28.738 -0.065 0.000 0.915 170 Q HN 0.220 8.318 8.270 -0.103 0.111 0.448 171 I N -1.470 119.048 120.570 -0.085 0.000 2.236 171 I HA -0.416 nan 4.170 nan 0.000 0.249 171 I C 1.065 177.134 176.117 -0.081 0.000 1.102 171 I CA 3.613 64.878 61.300 -0.058 0.000 1.365 171 I CB -0.177 37.794 38.000 -0.048 0.000 1.051 171 I HN 0.166 8.311 8.210 -0.109 0.000 0.420 172 K N -2.319 118.023 120.400 -0.096 0.000 2.098 172 K HA -0.089 nan 4.320 nan 0.000 0.203 172 K C 1.020 177.537 176.600 -0.139 0.000 1.051 172 K CA 2.167 58.390 56.287 -0.107 0.000 0.957 172 K CB 0.384 32.827 32.500 -0.095 0.000 0.738 172 K HN 0.040 8.219 8.250 -0.096 0.014 0.447 173 T N -3.804 110.636 114.554 -0.189 0.000 2.837 173 T HA -0.000 nan 4.350 nan 0.000 0.248 173 T C 1.345 175.854 174.700 -0.319 0.000 1.033 173 T CA 1.837 63.751 62.100 -0.309 0.000 1.150 173 T CB 0.224 68.806 68.868 -0.477 0.000 0.865 173 T HN -0.179 7.765 8.240 -0.176 0.190 0.425 174 H N 1.127 120.154 119.070 -0.071 0.000 2.503 174 H HA 0.534 nan 4.556 nan 0.000 0.296 174 H C -1.406 173.858 175.328 -0.107 0.000 1.097 174 H CA -3.397 52.606 56.048 -0.075 0.000 1.055 174 H CB -2.292 27.445 29.762 -0.043 0.000 1.580 174 H HN -0.379 7.789 8.280 -0.188 0.000 0.546 175 P HA -0.470 nan 4.420 nan 0.000 0.234 175 P C -0.461 176.802 177.300 -0.062 0.000 0.914 175 P CA 2.862 65.854 63.100 -0.181 0.000 1.099 175 P CB -0.095 31.305 31.700 -0.500 0.000 0.657 176 Y N -6.645 113.606 120.300 -0.081 0.000 2.801 176 Y HA 0.156 nan 4.550 nan 0.000 0.318 176 Y C -1.032 174.797 175.900 -0.119 0.000 1.073 176 Y CA -2.369 55.629 58.100 -0.170 0.000 1.360 176 Y CB -1.190 37.156 38.460 -0.191 0.000 1.220 176 Y HN -0.565 7.696 8.280 0.043 0.045 0.536 177 S N 1.324 117.068 115.700 0.073 0.000 2.498 177 S HA -0.089 nan 4.470 nan 0.000 0.281 177 S C 0.839 175.472 174.600 0.055 0.000 1.265 177 S CA 0.452 58.685 58.200 0.056 0.000 1.071 177 S CB 0.575 63.815 63.200 0.066 0.000 0.894 177 S HN -0.847 7.386 8.310 0.063 0.115 0.491 178 R N 5.436 125.966 120.500 0.051 0.000 2.189 178 R HA -0.146 nan 4.340 nan 0.000 0.218 178 R C 0.057 176.401 176.300 0.073 0.000 1.074 178 R CA 1.665 57.810 56.100 0.074 0.000 0.991 178 R CB 0.279 30.610 30.300 0.051 0.000 0.883 178 R HN 0.296 8.589 8.270 0.037 0.000 0.457 179 R N -0.964 119.566 120.500 0.050 0.000 2.288 179 R HA 0.188 nan 4.340 nan 0.000 0.326 179 R C -1.565 174.755 176.300 0.034 0.000 0.959 179 R CA -0.620 55.502 56.100 0.036 0.000 0.834 179 R CB 0.453 30.762 30.300 0.016 0.000 1.157 179 R HN -0.456 7.806 8.270 0.042 0.033 0.470 180 L N 3.645 124.894 121.223 0.043 0.000 2.742 180 L HA 0.099 nan 4.340 nan 0.000 0.317 180 L C -2.286 174.599 176.870 0.025 0.000 1.306 180 L CA 1.115 55.971 54.840 0.027 0.000 0.692 180 L CB 1.459 43.587 42.059 0.113 0.000 1.065 180 L HN 0.474 8.737 8.230 0.056 0.000 0.538 181 I N -1.354 119.213 120.570 -0.006 0.000 2.740 181 I HA 0.526 nan 4.170 nan 0.000 0.303 181 I C -1.031 175.063 176.117 -0.038 0.000 1.044 181 I CA -1.635 59.673 61.300 0.014 0.000 1.064 181 I CB 3.578 41.605 38.000 0.045 0.000 1.249 181 I HN -0.690 7.508 8.210 -0.020 0.000 0.433 182 V N 5.425 125.342 119.914 0.005 0.000 2.448 182 V HA 0.479 nan 4.120 nan 0.000 0.295 182 V C -1.715 174.497 176.094 0.197 0.000 1.025 182 V CA -1.972 60.369 62.300 0.069 0.000 0.859 182 V CB 0.813 32.687 31.823 0.085 0.000 0.988 182 V HN 0.435 8.652 8.190 0.045 0.000 0.431 183 S N 5.951 121.723 115.700 0.120 0.000 2.537 183 S HA 0.583 nan 4.470 nan 0.000 0.301 183 S C -0.843 173.959 174.600 0.337 0.000 1.092 183 S CA -1.740 56.586 58.200 0.209 0.000 1.048 183 S CB 2.054 65.336 63.200 0.137 0.000 1.053 183 S HN -0.086 8.398 8.310 0.017 -0.164 0.501 184 A N 5.135 128.274 122.820 0.531 0.000 2.141 184 A HA 0.268 nan 4.320 nan 0.000 0.201 184 A C -0.996 176.940 177.584 0.586 0.000 1.344 184 A CA -0.506 51.934 52.037 0.672 0.000 0.971 184 A CB 1.430 20.843 19.000 0.687 0.000 1.035 184 A HN 0.436 8.869 8.150 0.471 0.000 0.480 185 W N 1.233 122.736 121.300 0.338 0.000 2.505 185 W HA -0.252 nan 4.660 nan 0.000 0.332 185 W C -2.112 174.673 176.519 0.444 0.000 1.434 185 W CA 1.196 58.705 57.345 0.275 0.000 1.320 185 W CB -0.005 29.578 29.460 0.204 0.000 1.363 185 W HN -0.834 7.746 8.180 0.667 0.000 0.565 186 N N 8.831 127.571 118.700 0.066 0.000 2.569 186 N HA 0.273 nan 4.740 nan 0.000 0.254 186 N C -1.689 173.682 175.510 -0.231 0.000 1.004 186 N CA -3.587 49.495 53.050 0.054 0.000 0.904 186 N CB 1.109 39.293 38.487 -0.505 0.000 1.165 186 N HN 0.001 8.210 8.380 -0.285 0.000 0.513 187 P HA -0.262 nan 4.420 nan 0.000 0.216 187 P C 0.243 177.446 177.300 -0.161 0.000 1.153 187 P CA 2.182 65.225 63.100 -0.095 0.000 0.858 187 P CB 0.435 32.202 31.700 0.112 0.000 0.789 188 E N -5.729 114.403 120.200 -0.114 0.000 2.403 188 E HA -0.097 nan 4.350 nan 0.000 0.187 188 E C -0.333 176.173 176.600 -0.155 0.000 1.073 188 E CA 0.682 57.019 56.400 -0.104 0.000 0.888 188 E CB -1.326 28.347 29.700 -0.045 0.000 1.035 188 E HN -0.217 8.046 8.360 -0.082 0.047 0.471 189 D N -3.247 117.014 120.400 -0.231 0.000 2.453 189 D HA 0.094 nan 4.640 nan 0.000 0.256 189 D C 0.226 176.344 176.300 -0.302 0.000 1.152 189 D CA 0.734 54.574 54.000 -0.267 0.000 0.818 189 D CB 1.329 41.932 40.800 -0.328 0.000 1.259 189 D HN -0.854 7.226 8.370 -0.269 0.129 0.531 190 V N 0.632 120.324 119.914 -0.370 0.000 2.515 190 V HA -0.093 nan 4.120 nan 0.000 0.250 190 V C -0.742 175.227 176.094 -0.208 0.000 1.058 190 V CA 4.824 66.887 62.300 -0.394 0.000 1.064 190 V CB -1.923 29.532 31.823 -0.612 0.000 0.675 190 V HN -0.421 7.548 8.190 -0.368 0.000 0.461 191 P HA 0.030 nan 4.420 nan 0.000 0.217 191 P C 0.374 177.617 177.300 -0.096 0.000 1.154 191 P CA 1.592 64.636 63.100 -0.093 0.000 0.841 191 P CB -0.082 31.579 31.700 -0.065 0.000 0.788 192 T N -2.147 112.338 114.554 -0.115 0.000 3.051 192 T HA -0.142 nan 4.350 nan 0.000 0.269 192 T C 0.232 174.848 174.700 -0.140 0.000 1.127 192 T CA 1.012 63.043 62.100 -0.115 0.000 1.107 192 T CB -0.193 68.603 68.868 -0.121 0.000 0.898 192 T HN 0.142 8.307 8.240 -0.124 0.000 0.517 193 M N -1.204 118.295 119.600 -0.167 0.000 2.228 193 M HA -0.058 nan 4.480 nan 0.000 0.326 193 M C -0.482 175.714 176.300 -0.173 0.000 1.122 193 M CA 0.578 55.755 55.300 -0.204 0.000 1.161 193 M CB 0.993 33.457 32.600 -0.226 0.000 1.437 193 M HN -0.871 7.245 8.290 -0.165 0.075 0.465 194 A N 3.243 125.910 122.820 -0.255 0.000 2.014 194 A HA 0.063 nan 4.320 nan 0.000 0.210 194 A C -0.547 177.002 177.584 -0.059 0.000 1.188 194 A CA 0.973 52.870 52.037 -0.233 0.000 0.731 194 A CB 0.610 19.299 19.000 -0.517 0.000 0.858 194 A HN 0.357 8.296 8.150 -0.351 0.000 0.464 195 L N -1.474 119.695 121.223 -0.089 0.000 2.611 195 L HA 0.437 nan 4.340 nan 0.000 0.263 195 L C -3.075 173.804 176.870 0.015 0.000 0.969 195 L CA -1.805 53.118 54.840 0.138 0.000 0.894 195 L CB 1.864 44.212 42.059 0.482 0.000 1.229 195 L HN -0.658 7.395 8.230 -0.295 0.000 0.416 196 P HA 0.230 nan 4.420 nan 0.000 0.267 196 P C -2.091 175.313 177.300 0.173 0.000 1.200 196 P CA -1.213 61.889 63.100 0.003 0.000 0.772 196 P CB -0.315 31.340 31.700 -0.075 0.000 0.855 197 P HA -0.221 nan 4.420 nan 0.000 0.245 197 P C 0.686 178.212 177.300 0.377 0.000 1.123 197 P CA 0.406 63.618 63.100 0.186 0.000 0.853 197 P CB -0.635 31.115 31.700 0.083 0.000 0.786 198 C N 2.366 121.841 119.300 0.292 0.000 2.403 198 C HA -0.325 nan 4.460 nan 0.000 0.277 198 C C 0.008 175.105 174.990 0.179 0.000 1.248 198 C CA 2.408 61.529 59.018 0.171 0.000 1.762 198 C CB -0.331 27.388 27.740 -0.035 0.000 2.014 198 C HN 0.606 9.010 8.230 0.289 0.000 0.486 199 H N -2.529 116.900 119.070 0.598 0.000 2.632 199 H HA 0.158 nan 4.556 nan 0.000 0.258 199 H C -0.227 175.392 175.328 0.485 0.000 1.278 199 H CA -1.412 54.893 56.048 0.429 0.000 1.352 199 H CB -0.533 29.419 29.762 0.317 0.000 1.418 199 H HN -0.308 8.235 8.280 0.490 0.030 0.513 200 T N 4.683 119.517 114.554 0.466 0.000 2.612 200 T HA -0.154 nan 4.350 nan 0.000 0.259 200 T C -1.027 173.870 174.700 0.329 0.000 1.065 200 T CA 3.740 66.096 62.100 0.427 0.000 1.167 200 T CB 0.719 69.781 68.868 0.322 0.000 0.863 200 T HN 0.239 8.740 8.240 0.434 0.000 0.407 201 L N -3.359 118.006 121.223 0.237 0.000 2.506 201 L HA 0.846 nan 4.340 nan 0.000 0.257 201 L C -2.623 174.379 176.870 0.219 0.000 0.964 201 L CA -1.358 53.608 54.840 0.211 0.000 0.836 201 L CB 3.048 45.201 42.059 0.158 0.000 1.384 201 L HN -0.778 7.611 8.230 0.265 0.000 0.410 202 Y N -1.581 118.716 120.300 -0.006 0.000 2.391 202 Y HA 0.728 nan 4.550 nan 0.000 0.341 202 Y C -2.789 173.159 175.900 0.080 0.000 0.965 202 Y CA -3.533 54.549 58.100 -0.031 0.000 1.067 202 Y CB 1.726 40.104 38.460 -0.136 0.000 1.199 202 Y HN 0.211 8.820 8.280 0.549 0.000 0.450 203 Q N 2.600 122.474 119.800 0.123 0.000 2.293 203 Q HA 0.542 nan 4.340 nan 0.000 0.261 203 Q C -1.442 174.586 176.000 0.047 0.000 0.960 203 Q CA -2.169 53.703 55.803 0.116 0.000 0.882 203 Q CB 3.145 31.915 28.738 0.053 0.000 1.275 203 Q HN 0.059 8.368 8.270 0.065 0.000 0.445 204 F N 5.789 125.713 119.950 -0.043 0.000 2.432 204 F HA 0.550 nan 4.527 nan 0.000 0.329 204 F C -0.844 175.056 175.800 0.167 0.000 1.076 204 F CA -0.645 57.365 58.000 0.018 0.000 1.018 204 F CB 2.445 41.416 39.000 -0.047 0.000 1.201 204 F HN 0.282 8.740 8.300 0.439 0.105 0.489 205 Y N 1.404 121.761 120.300 0.095 0.000 2.615 205 Y HA 0.295 nan 4.550 nan 0.000 0.341 205 Y C -2.011 173.957 175.900 0.113 0.000 1.089 205 Y CA -1.051 57.099 58.100 0.083 0.000 1.049 205 Y CB 4.760 43.224 38.460 0.006 0.000 1.296 205 Y HN -0.043 8.358 8.280 0.202 0.000 0.470 206 V N 4.306 124.247 119.914 0.046 0.000 2.516 206 V HA 0.110 nan 4.120 nan 0.000 0.271 206 V C -1.291 174.785 176.094 -0.030 0.000 0.992 206 V CA -0.600 61.737 62.300 0.061 0.000 0.857 206 V CB 0.306 32.138 31.823 0.016 0.000 1.047 206 V HN 0.253 8.283 8.190 -0.268 0.000 0.455 207 N N 8.226 126.983 118.700 0.095 0.000 2.022 207 N HA -0.217 nan 4.740 nan 0.000 0.194 207 N C -1.260 174.343 175.510 0.155 0.000 1.057 207 N CA 1.853 54.977 53.050 0.123 0.000 0.849 207 N CB 0.948 39.615 38.487 0.299 0.000 1.044 207 N HN 0.425 8.949 8.380 0.240 0.000 0.424 208 D N -5.801 114.714 120.400 0.192 0.000 2.926 208 D HA -0.028 nan 4.640 nan 0.000 0.234 208 D C 0.140 176.515 176.300 0.126 0.000 1.434 208 D CA -0.204 53.931 54.000 0.225 0.000 0.951 208 D CB -0.304 40.583 40.800 0.146 0.000 1.500 208 D HN -0.604 7.966 8.370 0.159 -0.104 0.558 209 G N 1.575 110.434 108.800 0.099 0.000 2.779 209 G HA2 -0.441 nan 3.960 nan 0.000 0.230 209 G HA3 -0.441 nan 3.960 nan 0.000 0.230 209 G C -0.358 174.585 174.900 0.072 0.000 1.243 209 G CA 0.391 45.526 45.100 0.059 0.000 0.769 209 G HN 0.159 8.511 8.290 0.103 0.000 0.516 210 K N 4.915 125.369 120.400 0.091 0.000 2.395 210 K HA -0.154 nan 4.320 nan 0.000 0.283 210 K C -1.384 175.280 176.600 0.107 0.000 1.068 210 K CA -0.230 56.109 56.287 0.088 0.000 1.039 210 K CB -0.425 32.130 32.500 0.092 0.000 0.924 210 K HN -0.332 7.922 8.250 0.097 0.054 0.468 211 L N 5.154 126.422 121.223 0.076 0.000 2.319 211 L HA 0.132 nan 4.340 nan 0.000 0.280 211 L C -1.241 175.646 176.870 0.029 0.000 1.099 211 L CA 0.195 55.085 54.840 0.083 0.000 0.828 211 L CB 1.455 43.567 42.059 0.088 0.000 1.150 211 L HN 0.087 8.328 8.230 0.055 0.023 0.442 212 S N 5.597 121.319 115.700 0.037 0.000 2.482 212 S HA 0.620 nan 4.470 nan 0.000 0.303 212 S C -2.310 172.150 174.600 -0.233 0.000 1.091 212 S CA -1.240 56.928 58.200 -0.053 0.000 1.057 212 S CB 1.874 65.072 63.200 -0.004 0.000 1.031 212 S HN 0.198 8.583 8.310 0.124 0.000 0.485 213 L N 2.707 123.776 121.223 -0.257 0.000 2.323 213 L HA 0.683 nan 4.340 nan 0.000 0.265 213 L C -2.435 174.278 176.870 -0.260 0.000 1.012 213 L CA -1.119 53.494 54.840 -0.378 0.000 0.820 213 L CB 4.137 46.070 42.059 -0.211 0.000 1.334 213 L HN 0.720 8.757 8.230 -0.129 0.116 0.427 214 Q N 1.024 120.666 119.800 -0.263 0.000 2.280 214 Q HA 0.368 nan 4.340 nan 0.000 0.259 214 Q C -2.627 173.264 176.000 -0.182 0.000 0.964 214 Q CA -0.736 54.897 55.803 -0.283 0.000 0.844 214 Q CB 4.087 32.694 28.738 -0.218 0.000 1.334 214 Q HN 0.081 8.198 8.270 -0.255 0.000 0.423 215 L N 5.883 126.941 121.223 -0.275 0.000 2.322 215 L HA 0.666 nan 4.340 nan 0.000 0.279 215 L C -2.590 174.239 176.870 -0.069 0.000 1.036 215 L CA -1.074 53.638 54.840 -0.214 0.000 0.807 215 L CB 3.145 44.935 42.059 -0.448 0.000 1.226 215 L HN 0.249 8.200 8.230 -0.466 0.000 0.433 216 Y N 6.275 126.531 120.300 -0.074 0.000 2.388 216 Y HA 0.272 nan 4.550 nan 0.000 0.328 216 Y C -2.751 173.211 175.900 0.103 0.000 0.963 216 Y CA -1.805 56.293 58.100 -0.004 0.000 1.240 216 Y CB 2.012 40.470 38.460 -0.003 0.000 1.118 216 Y HN 0.725 8.979 8.280 0.122 0.100 0.484 217 Q N 7.742 127.536 119.800 -0.011 0.000 2.307 217 Q HA 0.536 nan 4.340 nan 0.000 0.262 217 Q C -0.494 175.522 176.000 0.028 0.000 0.961 217 Q CA -2.063 53.874 55.803 0.223 0.000 0.882 217 Q CB 2.479 31.416 28.738 0.332 0.000 1.264 217 Q HN 0.832 8.780 8.270 -0.345 0.115 0.446 218 R N 5.443 126.063 120.500 0.200 0.000 2.087 218 R HA 0.004 nan 4.340 nan 0.000 0.216 218 R C 0.043 176.499 176.300 0.261 0.000 1.114 218 R CA 1.861 58.096 56.100 0.224 0.000 1.002 218 R CB 0.858 31.317 30.300 0.264 0.000 0.903 218 R HN 0.085 8.525 8.270 0.283 0.000 0.445 219 S N -1.099 114.771 115.700 0.284 0.000 2.638 219 S HA 0.309 nan 4.470 nan 0.000 0.298 219 S C -1.626 173.169 174.600 0.324 0.000 1.111 219 S CA -1.044 57.348 58.200 0.320 0.000 1.027 219 S CB 1.185 64.575 63.200 0.317 0.000 1.064 219 S HN -0.586 7.892 8.310 0.279 0.000 0.525 220 A N 3.077 126.056 122.820 0.265 0.000 2.534 220 A HA 0.221 nan 4.320 nan 0.000 0.300 220 A C -2.940 174.413 177.584 -0.385 0.000 1.054 220 A CA 0.190 52.299 52.037 0.121 0.000 0.858 220 A CB 2.802 21.917 19.000 0.192 0.000 1.333 220 A HN 0.233 8.590 8.150 0.345 0.000 0.391 221 D N 3.285 123.516 120.400 -0.281 0.000 2.443 221 D HA 0.329 nan 4.640 nan 0.000 0.221 221 D C -0.052 176.250 176.300 0.002 0.000 1.097 221 D CA -2.078 51.716 54.000 -0.343 0.000 0.865 221 D CB 0.860 41.626 40.800 -0.057 0.000 1.034 221 D HN 0.259 8.620 8.370 -0.015 0.000 0.511 222 I N 2.655 123.249 120.570 0.040 0.000 2.406 222 I HA 0.147 nan 4.170 nan 0.000 0.293 222 I C -1.675 174.680 176.117 0.396 0.000 1.101 222 I CA 0.736 62.156 61.300 0.201 0.000 1.334 222 I CB -1.265 36.717 38.000 -0.030 0.000 1.421 222 I HN 0.464 8.525 8.210 -0.055 0.115 0.513 223 F N 5.716 125.748 119.950 0.137 0.000 1.898 223 F HA -0.169 nan 4.527 nan 0.000 0.246 223 F C -1.178 174.543 175.800 -0.131 0.000 1.298 223 F CA 1.810 59.801 58.000 -0.014 0.000 1.129 223 F CB -0.014 38.725 39.000 -0.436 0.000 2.168 223 F HN -0.114 8.336 8.300 0.292 0.025 0.099 224 L N 0.175 121.122 121.223 -0.461 0.000 1.988 224 L HA -0.243 nan 4.340 nan 0.000 0.207 224 L C 1.802 178.390 176.870 -0.471 0.000 1.071 224 L CA 3.928 58.431 54.840 -0.562 0.000 0.744 224 L CB -0.202 41.590 42.059 -0.446 0.000 0.893 224 L HN 0.076 8.083 8.230 -0.372 0.000 0.433 225 G N -1.749 106.899 108.800 -0.253 0.000 2.839 225 G HA2 -0.463 nan 3.960 nan 0.000 0.221 225 G HA3 -0.463 nan 3.960 nan 0.000 0.221 225 G C 1.905 176.845 174.900 0.066 0.000 1.271 225 G CA 2.239 47.287 45.100 -0.087 0.000 0.789 225 G HN -0.689 7.664 8.290 -0.232 -0.202 0.659 226 V N 1.298 121.325 119.914 0.188 0.000 2.515 226 V HA -0.140 nan 4.120 nan 0.000 0.250 226 V C 0.610 176.883 176.094 0.298 0.000 1.058 226 V CA 4.466 66.984 62.300 0.364 0.000 1.064 226 V CB -1.921 30.193 31.823 0.485 0.000 0.675 226 V HN -0.017 8.175 8.190 0.162 0.095 0.461 227 P HA -0.214 nan 4.420 nan 0.000 0.218 227 P C 0.860 178.356 177.300 0.326 0.000 1.146 227 P CA 2.947 66.089 63.100 0.069 0.000 0.820 227 P CB -0.267 31.393 31.700 -0.067 0.000 0.778 228 F N -6.762 113.196 119.950 0.014 0.000 2.776 228 F HA 0.081 nan 4.527 nan 0.000 0.300 228 F C 0.778 176.622 175.800 0.073 0.000 1.116 228 F CA -1.048 56.976 58.000 0.039 0.000 1.375 228 F CB -0.870 38.163 39.000 0.055 0.000 1.109 228 F HN -0.714 7.871 8.300 0.507 0.019 0.585 229 N N 0.590 119.499 118.700 0.349 0.000 2.299 229 N HA 0.064 nan 4.740 nan 0.000 0.187 229 N C 1.134 176.807 175.510 0.272 0.000 1.099 229 N CA 1.561 54.814 53.050 0.339 0.000 0.867 229 N CB 1.047 39.836 38.487 0.505 0.000 0.974 229 N HN -0.134 8.270 8.380 0.368 0.197 0.477 230 I N -1.031 119.630 120.570 0.153 0.000 2.494 230 I HA -0.171 nan 4.170 nan 0.000 0.250 230 I C 0.431 176.204 176.117 -0.573 0.000 1.112 230 I CA 3.181 64.409 61.300 -0.119 0.000 1.438 230 I CB 0.391 38.277 38.000 -0.190 0.000 1.111 230 I HN -0.504 7.796 8.210 0.197 0.028 0.431 231 A N -2.187 120.449 122.820 -0.307 0.000 2.132 231 A HA -0.040 nan 4.320 nan 0.000 0.213 231 A C 2.109 179.631 177.584 -0.104 0.000 1.154 231 A CA 2.433 54.302 52.037 -0.280 0.000 0.753 231 A CB -0.589 18.377 19.000 -0.056 0.000 0.826 231 A HN -0.341 7.736 8.150 -0.122 0.000 0.469 232 S N 0.890 116.502 115.700 -0.146 0.000 2.335 232 S HA -0.195 nan 4.470 nan 0.000 0.217 232 S C 1.529 175.985 174.600 -0.239 0.000 1.032 232 S CA 3.702 61.791 58.200 -0.184 0.000 0.985 232 S CB 0.175 63.182 63.200 -0.321 0.000 0.896 232 S HN -0.455 7.783 8.310 -0.121 0.000 0.445 233 Y N 0.275 120.493 120.300 -0.137 0.000 2.616 233 Y HA -0.145 nan 4.550 nan 0.000 0.296 233 Y C 1.187 176.804 175.900 -0.470 0.000 1.154 233 Y CA 2.015 60.042 58.100 -0.123 0.000 1.325 233 Y CB -0.966 37.542 38.460 0.080 0.000 1.007 233 Y HN -0.255 7.871 8.280 -0.257 0.000 0.542 234 A N -0.115 122.237 122.820 -0.780 0.000 1.984 234 A HA -0.105 nan 4.320 nan 0.000 0.214 234 A C 1.227 178.779 177.584 -0.054 0.000 1.173 234 A CA 2.490 54.109 52.037 -0.696 0.000 0.673 234 A CB -0.765 17.606 19.000 -1.049 0.000 0.830 234 A HN -0.287 7.348 8.150 -0.859 0.000 0.453 235 L N -0.357 120.963 121.223 0.161 0.000 2.141 235 L HA -0.177 nan 4.340 nan 0.000 0.209 235 L C 1.325 178.328 176.870 0.222 0.000 1.094 235 L CA 2.799 57.887 54.840 0.415 0.000 0.763 235 L CB -0.029 42.273 42.059 0.406 0.000 0.908 235 L HN -0.816 7.426 8.230 0.020 0.000 0.437 236 L N -2.504 118.819 121.223 0.167 0.000 2.083 236 L HA -0.325 nan 4.340 nan 0.000 0.209 236 L C 1.843 178.823 176.870 0.183 0.000 1.083 236 L CA 3.282 58.249 54.840 0.212 0.000 0.752 236 L CB -1.349 40.910 42.059 0.334 0.000 0.899 236 L HN -0.214 8.092 8.230 0.127 0.000 0.433 237 T N 0.879 115.495 114.554 0.104 0.000 2.777 237 T HA -0.301 nan 4.350 nan 0.000 0.266 237 T C 2.203 176.903 174.700 0.000 0.000 1.040 237 T CA 4.931 67.039 62.100 0.014 0.000 1.141 237 T CB -0.450 68.375 68.868 -0.071 0.000 0.868 237 T HN -0.454 7.755 8.240 0.077 0.077 0.444 238 H N 2.815 121.948 119.070 0.105 0.000 2.293 238 H HA -0.292 nan 4.556 nan 0.000 0.300 238 H C 2.177 177.530 175.328 0.043 0.000 1.082 238 H CA 3.945 60.050 56.048 0.095 0.000 1.308 238 H CB 0.017 29.843 29.762 0.107 0.000 1.375 238 H HN -0.584 7.780 8.280 0.139 0.000 0.495 239 L N -1.229 120.048 121.223 0.090 0.000 1.943 239 L HA -0.406 nan 4.340 nan 0.000 0.215 239 L C 1.988 178.845 176.870 -0.022 0.000 1.074 239 L CA 3.876 58.647 54.840 -0.115 0.000 0.759 239 L CB -0.646 41.326 42.059 -0.146 0.000 0.888 239 L HN -0.076 8.240 8.230 0.143 0.000 0.433 240 V N -1.576 118.370 119.914 0.053 0.000 2.282 240 V HA -0.554 nan 4.120 nan 0.000 0.249 240 V C 1.904 178.065 176.094 0.111 0.000 1.057 240 V CA 4.212 66.562 62.300 0.085 0.000 1.032 240 V CB -1.243 30.718 31.823 0.229 0.000 0.645 240 V HN -0.255 7.988 8.190 0.088 0.000 0.447 241 A N -2.083 120.812 122.820 0.125 0.000 1.917 241 A HA -0.426 nan 4.320 nan 0.000 0.219 241 A C 1.500 179.170 177.584 0.143 0.000 1.182 241 A CA 3.242 55.346 52.037 0.110 0.000 0.633 241 A CB -0.956 18.091 19.000 0.079 0.000 0.819 241 A HN 0.236 8.349 8.150 0.121 0.110 0.448 242 H N -0.237 118.868 119.070 0.059 0.000 2.299 242 H HA -0.220 nan 4.556 nan 0.000 0.302 242 H C 2.787 178.148 175.328 0.055 0.000 1.078 242 H CA 3.279 59.368 56.048 0.069 0.000 1.323 242 H CB 0.029 29.838 29.762 0.079 0.000 1.381 242 H HN -0.116 8.200 8.280 0.239 0.107 0.498 243 E N -1.016 119.320 120.200 0.227 0.000 2.208 243 E HA -0.368 nan 4.350 nan 0.000 0.202 243 E C 0.540 177.167 176.600 0.045 0.000 1.014 243 E CA 3.317 59.784 56.400 0.112 0.000 0.819 243 E CB 0.273 29.946 29.700 -0.045 0.000 0.735 243 E HN 0.342 8.698 8.360 0.174 0.107 0.469 244 C N -4.572 114.744 119.300 0.027 0.000 2.742 244 C HA 0.367 nan 4.460 nan 0.000 0.283 244 C C 0.476 175.458 174.990 -0.013 0.000 1.451 244 C CA -2.692 56.319 59.018 -0.011 0.000 1.785 244 C CB -0.809 26.913 27.740 -0.031 0.000 2.664 244 C HN -0.723 7.517 8.230 0.049 0.020 0.544 245 G N 1.229 110.029 108.800 -0.001 0.000 2.366 245 G HA2 -0.395 nan 3.960 nan 0.000 0.299 245 G HA3 -0.395 nan 3.960 nan 0.000 0.299 245 G C -1.218 173.677 174.900 -0.008 0.000 1.020 245 G CA 1.195 46.284 45.100 -0.019 0.000 1.026 245 G HN 0.148 8.269 8.290 0.024 0.183 0.512 246 L N -0.173 121.059 121.223 0.015 0.000 2.286 246 L HA 0.508 nan 4.340 nan 0.000 0.265 246 L C -1.591 175.306 176.870 0.045 0.000 1.012 246 L CA -1.508 53.347 54.840 0.025 0.000 0.818 246 L CB 4.003 46.082 42.059 0.034 0.000 1.337 246 L HN -0.234 8.015 8.230 0.032 0.000 0.438 247 E N -0.589 119.640 120.200 0.049 0.000 2.283 247 E HA 0.139 nan 4.350 nan 0.000 0.258 247 E C -0.647 175.980 176.600 0.046 0.000 0.893 247 E CA -1.667 54.767 56.400 0.058 0.000 0.798 247 E CB 1.534 31.269 29.700 0.058 0.000 1.242 247 E HN -0.069 8.188 8.360 0.048 0.131 0.414 248 V N 7.090 127.015 119.914 0.018 0.000 3.205 248 V HA -0.381 nan 4.120 nan 0.000 0.275 248 V C -0.385 175.708 176.094 -0.002 0.000 1.469 248 V CA 1.650 63.921 62.300 -0.047 0.000 1.464 248 V CB -0.997 30.710 31.823 -0.193 0.000 0.804 248 V HN 0.748 8.957 8.190 0.031 0.000 0.417 249 G N 6.379 115.183 108.800 0.006 0.000 2.583 249 G HA2 0.535 nan 3.960 nan 0.000 0.214 249 G HA3 0.535 nan 3.960 nan 0.000 0.214 249 G C -2.407 172.505 174.900 0.019 0.000 2.072 249 G CA 0.320 45.437 45.100 0.029 0.000 0.745 249 G HN 0.376 8.566 8.290 -0.007 0.096 0.762 250 E N -1.651 118.557 120.200 0.014 0.000 2.390 250 E HA 0.709 nan 4.350 nan 0.000 0.277 250 E C -2.350 174.284 176.600 0.057 0.000 0.939 250 E CA -1.887 54.539 56.400 0.043 0.000 0.769 250 E CB 3.814 33.526 29.700 0.021 0.000 1.251 250 E HN -0.636 7.727 8.360 0.006 0.000 0.450 251 F N 2.110 122.043 119.950 -0.028 0.000 2.469 251 F HA 0.793 nan 4.527 nan 0.000 0.332 251 F C -2.565 173.260 175.800 0.041 0.000 1.103 251 F CA -1.241 56.736 58.000 -0.037 0.000 0.979 251 F CB 2.998 41.979 39.000 -0.031 0.000 1.137 251 F HN 0.609 9.083 8.300 0.290 0.000 0.463 252 I N 3.874 124.090 120.570 -0.591 0.000 3.002 252 I HA 0.689 nan 4.170 nan 0.000 0.310 252 I C -2.173 173.497 176.117 -0.745 0.000 1.087 252 I CA -1.555 59.430 61.300 -0.525 0.000 1.017 252 I CB 4.155 41.960 38.000 -0.324 0.000 1.226 252 I HN 0.430 8.158 8.210 -0.633 0.102 0.443 253 H N 2.271 120.959 119.070 -0.636 0.000 3.277 253 H HA 0.311 nan 4.556 nan 0.000 0.329 253 H C -1.440 173.427 175.328 -0.768 0.000 1.034 253 H CA -1.426 54.169 56.048 -0.756 0.000 1.530 253 H CB 3.174 32.538 29.762 -0.664 0.000 1.837 253 H HN 0.190 8.273 8.280 -0.328 0.000 0.493 254 T N 8.538 122.798 114.554 -0.489 0.000 2.829 254 T HA 0.530 nan 4.350 nan 0.000 0.282 254 T C -1.277 172.995 174.700 -0.715 0.000 0.990 254 T CA 0.003 61.801 62.100 -0.504 0.000 1.028 254 T CB 1.139 69.857 68.868 -0.250 0.000 0.951 254 T HN 0.859 8.900 8.240 -0.333 0.000 0.460 255 F N 4.437 124.159 119.950 -0.379 0.000 2.483 255 F HA 0.681 nan 4.527 nan 0.000 0.329 255 F C -0.298 175.269 175.800 -0.390 0.000 1.064 255 F CA -1.726 56.076 58.000 -0.331 0.000 0.986 255 F CB 2.495 41.419 39.000 -0.127 0.000 1.218 255 F HN 0.474 8.658 8.300 -0.194 0.000 0.484 256 G N -0.277 108.568 108.800 0.076 0.000 3.365 256 G HA2 0.034 nan 3.960 nan 0.000 0.185 256 G HA3 0.034 nan 3.960 nan 0.000 0.185 256 G C -0.579 174.564 174.900 0.404 0.000 1.565 256 G CA -0.935 44.316 45.100 0.252 0.000 0.984 256 G HN 0.084 8.375 8.290 0.133 0.080 0.604 257 D N 3.185 123.863 120.400 0.464 0.000 2.483 257 D HA -0.280 nan 4.640 nan 0.000 0.261 257 D C -0.861 175.591 176.300 0.254 0.000 1.318 257 D CA -0.328 53.872 54.000 0.333 0.000 1.201 257 D CB -0.756 40.163 40.800 0.197 0.000 1.127 257 D HN -0.377 8.247 8.370 0.422 0.000 0.519 258 A N 3.504 126.390 122.820 0.111 0.000 2.491 258 A HA 0.100 nan 4.320 nan 0.000 0.261 258 A C -1.776 175.798 177.584 -0.017 0.000 1.101 258 A CA 0.600 52.534 52.037 -0.172 0.000 0.772 258 A CB 0.270 19.032 19.000 -0.396 0.000 1.043 258 A HN 0.152 8.366 8.150 0.167 0.037 0.501 259 H N 0.981 120.003 119.070 -0.081 0.000 2.974 259 H HA 0.739 nan 4.556 nan 0.000 0.366 259 H C -2.720 172.655 175.328 0.077 0.000 1.155 259 H CA -2.008 54.036 56.048 -0.006 0.000 1.186 259 H CB 3.161 32.931 29.762 0.013 0.000 1.799 259 H HN 0.162 8.327 8.280 -0.191 0.000 0.541 260 L N 3.719 125.073 121.223 0.217 0.000 2.417 260 L HA 0.292 nan 4.340 nan 0.000 0.259 260 L C -1.715 175.265 176.870 0.184 0.000 1.023 260 L CA -2.001 52.976 54.840 0.229 0.000 0.901 260 L CB 1.597 43.734 42.059 0.129 0.000 1.227 260 L HN 0.385 8.716 8.230 0.167 0.000 0.454 261 Y N 6.553 126.901 120.300 0.080 0.000 2.805 261 Y HA -0.382 nan 4.550 nan 0.000 0.390 261 Y C 0.946 176.627 175.900 -0.365 0.000 1.359 261 Y CA 1.961 59.974 58.100 -0.145 0.000 1.748 261 Y CB -0.653 37.694 38.460 -0.189 0.000 1.211 261 Y HN -0.118 8.477 8.280 0.621 0.058 0.500 262 V N 7.628 127.472 119.914 -0.117 0.000 2.467 262 V HA -0.588 nan 4.120 nan 0.000 0.266 262 V C 1.440 177.477 176.094 -0.094 0.000 1.124 262 V CA 2.913 65.128 62.300 -0.142 0.000 1.121 262 V CB -0.766 30.804 31.823 -0.421 0.000 0.695 262 V HN 0.656 8.744 8.190 -0.171 0.000 0.466 263 N N -0.870 117.788 118.700 -0.070 0.000 2.188 263 N HA -0.210 nan 4.740 nan 0.000 0.184 263 N C 0.797 176.309 175.510 0.003 0.000 1.018 263 N CA 2.326 55.376 53.050 -0.000 0.000 0.858 263 N CB 0.090 38.647 38.487 0.117 0.000 0.989 263 N HN 0.370 8.623 8.380 -0.044 0.100 0.426 264 H N -1.673 117.423 119.070 0.043 0.000 2.351 264 H HA 0.304 nan 4.556 nan 0.000 0.232 264 H C -0.252 174.982 175.328 -0.156 0.000 1.452 264 H CA -2.457 53.548 56.048 -0.072 0.000 1.236 264 H CB -1.067 28.664 29.762 -0.051 0.000 1.579 264 H HN -0.323 7.680 8.280 -0.462 0.000 0.535 265 L N 0.329 121.528 121.223 -0.040 0.000 2.127 265 L HA -0.200 nan 4.340 nan 0.000 0.203 265 L C 0.535 177.337 176.870 -0.114 0.000 1.080 265 L CA 2.916 57.713 54.840 -0.071 0.000 0.768 265 L CB -0.020 42.013 42.059 -0.044 0.000 0.924 265 L HN -0.552 7.595 8.230 -0.029 0.066 0.444 266 D N -2.741 117.599 120.400 -0.102 0.000 2.333 266 D HA -0.108 nan 4.640 nan 0.000 0.208 266 D C 2.002 178.221 176.300 -0.135 0.000 0.984 266 D CA 2.969 56.910 54.000 -0.098 0.000 0.873 266 D CB 0.253 41.020 40.800 -0.056 0.000 0.935 266 D HN 0.256 8.580 8.370 -0.077 0.000 0.521 267 Q N -2.273 117.387 119.800 -0.233 0.000 2.269 267 Q HA -0.123 nan 4.340 nan 0.000 0.201 267 Q C 1.059 176.781 176.000 -0.463 0.000 0.946 267 Q CA 2.074 57.688 55.803 -0.315 0.000 0.877 267 Q CB -1.149 27.354 28.738 -0.391 0.000 0.963 267 Q HN 0.059 8.184 8.270 -0.240 0.000 0.472 268 I N -0.090 120.138 120.570 -0.568 0.000 2.286 268 I HA -0.295 nan 4.170 nan 0.000 0.245 268 I C 2.230 178.281 176.117 -0.110 0.000 1.104 268 I CA 2.024 63.157 61.300 -0.278 0.000 1.397 268 I CB -0.339 37.569 38.000 -0.154 0.000 1.072 268 I HN -0.604 7.268 8.210 -0.563 0.000 0.417 269 K N 0.112 120.437 120.400 -0.125 0.000 2.044 269 K HA -0.397 nan 4.320 nan 0.000 0.210 269 K C 2.242 178.810 176.600 -0.053 0.000 1.049 269 K CA 3.637 59.874 56.287 -0.082 0.000 0.927 269 K CB -0.340 32.107 32.500 -0.088 0.000 0.713 269 K HN -0.582 7.575 8.250 -0.155 0.000 0.443 270 E N -1.440 118.728 120.200 -0.054 0.000 2.236 270 E HA -0.369 nan 4.350 nan 0.000 0.205 270 E C 2.316 178.911 176.600 -0.009 0.000 1.028 270 E CA 2.893 59.277 56.400 -0.025 0.000 0.827 270 E CB -0.355 29.335 29.700 -0.017 0.000 0.735 270 E HN -0.403 7.914 8.360 -0.073 0.000 0.470 271 Q N -2.259 117.552 119.800 0.019 0.000 2.250 271 Q HA -0.075 nan 4.340 nan 0.000 0.200 271 Q C 1.933 177.926 176.000 -0.012 0.000 0.941 271 Q CA 1.808 57.631 55.803 0.034 0.000 0.872 271 Q CB 0.585 29.422 28.738 0.166 0.000 0.965 271 Q HN -0.492 7.620 8.270 0.016 0.167 0.480 272 L N 2.454 123.677 121.223 0.000 0.000 2.955 272 L HA 0.031 nan 4.340 nan 0.000 0.238 272 L C -0.521 176.332 176.870 -0.028 0.000 1.359 272 L CA 0.323 55.160 54.840 -0.006 0.000 1.214 272 L CB -1.339 40.715 42.059 -0.008 0.000 1.600 272 L HN -0.453 7.775 8.230 -0.004 0.000 0.442 273 S N -2.429 113.238 115.700 -0.056 0.000 2.849 273 S HA 0.032 nan 4.470 nan 0.000 0.226 273 S C -0.947 173.589 174.600 -0.108 0.000 0.809 273 S CA 0.390 58.558 58.200 -0.053 0.000 1.324 273 S CB 1.450 64.631 63.200 -0.033 0.000 1.275 273 S HN 0.176 8.319 8.310 -0.083 0.117 0.585 274 R N 1.673 122.041 120.500 -0.220 0.000 2.599 274 R HA 0.436 nan 4.340 nan 0.000 0.295 274 R C -1.333 174.801 176.300 -0.277 0.000 0.963 274 R CA -1.135 54.643 56.100 -0.537 0.000 0.883 274 R CB 2.493 32.144 30.300 -1.082 0.000 1.171 274 R HN -0.621 7.544 8.270 -0.174 0.000 0.450 275 T N -0.053 114.437 114.554 -0.107 0.000 2.779 275 T HA 0.524 nan 4.350 nan 0.000 0.280 275 T C -1.549 173.228 174.700 0.127 0.000 0.987 275 T CA -3.498 58.617 62.100 0.025 0.000 0.966 275 T CB 0.507 69.412 68.868 0.062 0.000 0.933 275 T HN -0.098 8.137 8.240 -0.008 0.000 0.442 276 P HA -0.113 nan 4.420 nan 0.000 0.225 276 P C -1.035 176.371 177.300 0.177 0.000 1.054 276 P CA 0.407 63.595 63.100 0.148 0.000 1.244 276 P CB -0.127 31.650 31.700 0.128 0.000 1.310 277 R N 6.121 126.777 120.500 0.260 0.000 3.097 277 R HA -0.054 nan 4.340 nan 0.000 0.212 277 R C -1.236 175.160 176.300 0.160 0.000 1.651 277 R CA -1.482 54.754 56.100 0.227 0.000 1.134 277 R CB -1.115 29.363 30.300 0.297 0.000 1.241 277 R HN -0.010 8.456 8.270 0.327 0.000 0.640 278 P HA -0.319 nan 4.420 nan 0.000 0.299 278 P C -1.864 175.506 177.300 0.117 0.000 1.970 278 P CA 0.742 63.907 63.100 0.109 0.000 1.766 278 P CB 0.167 31.916 31.700 0.081 0.000 0.237 279 A N -3.370 119.504 122.820 0.090 0.000 2.375 279 A HA 0.426 nan 4.320 nan 0.000 0.295 279 A C -2.569 175.037 177.584 0.037 0.000 1.066 279 A CA -2.440 49.641 52.037 0.073 0.000 0.722 279 A CB 1.177 20.223 19.000 0.077 0.000 1.206 279 A HN 0.076 8.273 8.150 0.077 0.000 0.435 280 P HA 0.035 nan 4.420 nan 0.000 0.271 280 P C -1.153 176.094 177.300 -0.087 0.000 1.233 280 P CA -0.099 62.946 63.100 -0.091 0.000 0.795 280 P CB 0.638 32.181 31.700 -0.262 0.000 0.936 281 T N 0.159 114.611 114.554 -0.170 0.000 2.890 281 T HA 0.313 nan 4.350 nan 0.000 0.295 281 T C -1.723 172.769 174.700 -0.348 0.000 0.993 281 T CA -0.076 61.918 62.100 -0.175 0.000 0.979 281 T CB 1.699 70.508 68.868 -0.099 0.000 0.967 281 T HN -0.007 8.174 8.240 -0.197 -0.059 0.441 282 L N 6.106 127.016 121.223 -0.521 0.000 2.305 282 L HA 0.489 nan 4.340 nan 0.000 0.281 282 L C -1.658 174.983 176.870 -0.382 0.000 1.085 282 L CA -0.195 54.261 54.840 -0.640 0.000 0.813 282 L CB 1.212 42.647 42.059 -1.041 0.000 1.157 282 L HN 0.300 8.265 8.230 -0.442 0.000 0.436 283 Q N 7.018 126.675 119.800 -0.238 0.000 2.348 283 Q HA 0.389 nan 4.340 nan 0.000 0.271 283 Q C -2.476 173.475 176.000 -0.081 0.000 1.067 283 Q CA -2.517 53.214 55.803 -0.119 0.000 0.839 283 Q CB 3.362 32.060 28.738 -0.065 0.000 1.354 283 Q HN 0.956 9.088 8.270 -0.231 0.000 0.447 284 L N -0.093 121.125 121.223 -0.008 0.000 2.455 284 L HA 0.332 nan 4.340 nan 0.000 0.264 284 L C -0.756 176.181 176.870 0.112 0.000 0.968 284 L CA -1.628 53.235 54.840 0.038 0.000 0.827 284 L CB 2.656 44.678 42.059 -0.063 0.000 1.317 284 L HN 0.051 8.297 8.230 0.028 0.000 0.407 285 N N 3.089 121.859 118.700 0.116 0.000 2.374 285 N HA -0.119 nan 4.740 nan 0.000 0.269 285 N C -0.206 175.367 175.510 0.105 0.000 1.310 285 N CA -0.281 52.813 53.050 0.072 0.000 0.877 285 N CB 0.729 39.217 38.487 0.001 0.000 1.096 285 N HN -0.343 8.003 8.380 0.126 0.110 0.484 286 P HA -0.117 nan 4.420 nan 0.000 0.216 286 P C -0.970 176.179 177.300 -0.252 0.000 1.150 286 P CA 1.870 64.962 63.100 -0.013 0.000 0.837 286 P CB 0.041 31.743 31.700 0.004 0.000 0.786 287 D N -4.957 115.337 120.400 -0.177 0.000 2.149 287 D HA -0.150 nan 4.640 nan 0.000 0.201 287 D C 0.209 176.310 176.300 -0.330 0.000 0.972 287 D CA 1.897 55.777 54.000 -0.200 0.000 0.835 287 D CB -0.077 40.677 40.800 -0.077 0.000 0.966 287 D HN 0.071 8.405 8.370 -0.088 -0.017 0.476 288 K N -1.053 119.173 120.400 -0.292 0.000 2.248 288 K HA 0.065 nan 4.320 nan 0.000 0.281 288 K C -1.223 175.329 176.600 -0.079 0.000 1.054 288 K CA -0.308 55.814 56.287 -0.275 0.000 0.903 288 K CB 0.922 33.063 32.500 -0.599 0.000 1.077 288 K HN 0.016 8.380 8.250 -0.213 -0.242 0.474 289 H N 2.577 121.771 119.070 0.208 0.000 2.439 289 H HA 0.221 nan 4.556 nan 0.000 0.228 289 H C -2.057 173.402 175.328 0.219 0.000 1.423 289 H CA -1.337 54.912 56.048 0.334 0.000 1.386 289 H CB 0.064 29.947 29.762 0.201 0.000 1.641 289 H HN 0.444 8.904 8.280 0.301 0.000 0.508 290 D N 0.218 120.865 120.400 0.412 0.000 2.784 290 D HA 0.214 nan 4.640 nan 0.000 0.256 290 D C -1.411 175.039 176.300 0.250 0.000 1.129 290 D CA -2.041 52.103 54.000 0.240 0.000 1.102 290 D CB 3.369 44.300 40.800 0.218 0.000 1.330 290 D HN -0.497 8.230 8.370 0.595 0.000 0.626 291 I N -7.399 113.151 120.570 -0.033 0.000 4.774 291 I HA 0.351 nan 4.170 nan 0.000 0.330 291 I C 0.045 176.318 176.117 0.260 0.000 1.287 291 I CA 0.070 61.309 61.300 -0.102 0.000 1.311 291 I CB 2.109 39.937 38.000 -0.286 0.000 1.315 291 I HN -0.364 7.663 8.210 -0.304 0.000 0.459 292 F N -0.483 119.566 119.950 0.165 0.000 2.060 292 F HA -0.207 nan 4.527 nan 0.000 0.295 292 F C 0.863 176.613 175.800 -0.084 0.000 1.120 292 F CA 1.139 59.162 58.000 0.039 0.000 1.205 292 F CB -0.333 38.665 39.000 -0.002 0.000 0.986 292 F HN -0.957 7.564 8.300 0.073 -0.177 0.470 293 D N -0.633 119.841 120.400 0.123 0.000 2.344 293 D HA -0.073 nan 4.640 nan 0.000 0.253 293 D C -1.486 174.929 176.300 0.192 0.000 1.255 293 D CA 0.428 54.467 54.000 0.065 0.000 0.894 293 D CB -0.259 40.547 40.800 0.010 0.000 1.067 293 D HN -0.481 8.081 8.370 0.154 -0.099 0.492 294 F N 3.699 123.743 119.950 0.156 0.000 2.500 294 F HA 0.127 nan 4.527 nan 0.000 0.349 294 F C -1.041 174.842 175.800 0.139 0.000 1.127 294 F CA -1.085 56.984 58.000 0.116 0.000 0.998 294 F CB 3.325 42.382 39.000 0.093 0.000 1.237 294 F HN -0.595 8.034 8.300 0.549 0.000 0.439 295 D N 6.943 127.396 120.400 0.089 0.000 2.316 295 D HA 0.158 nan 4.640 nan 0.000 0.245 295 D C 0.041 176.414 176.300 0.121 0.000 1.171 295 D CA -0.895 53.188 54.000 0.138 0.000 0.856 295 D CB 1.124 41.992 40.800 0.113 0.000 1.090 295 D HN -0.159 8.237 8.370 -0.063 -0.063 0.476 296 M N 6.576 126.267 119.600 0.152 0.000 3.258 296 M HA -0.496 nan 4.480 nan 0.000 0.286 296 M C -0.058 176.293 176.300 0.086 0.000 0.540 296 M CA 2.543 57.912 55.300 0.116 0.000 0.826 296 M CB -0.017 32.692 32.600 0.182 0.000 1.717 296 M HN -0.454 7.932 8.290 0.160 0.000 0.531 297 K N -0.485 119.951 120.400 0.060 0.000 2.449 297 K HA -0.185 nan 4.320 nan 0.000 0.237 297 K C -1.180 175.440 176.600 0.034 0.000 1.265 297 K CA 0.361 56.670 56.287 0.036 0.000 1.193 297 K CB -1.166 31.341 32.500 0.012 0.000 1.515 297 K HN 0.110 8.385 8.250 0.061 0.012 0.259 298 D N 0.055 120.500 120.400 0.075 0.000 2.871 298 D HA 0.027 nan 4.640 nan 0.000 0.291 298 D C -0.245 176.131 176.300 0.126 0.000 1.150 298 D CA 1.221 55.262 54.000 0.068 0.000 0.999 298 D CB 2.086 42.909 40.800 0.037 0.000 1.452 298 D HN -0.011 8.355 8.370 0.120 0.076 0.465 299 I N -0.554 120.127 120.570 0.184 0.000 2.505 299 I HA -0.131 nan 4.170 nan 0.000 0.287 299 I C -0.774 175.378 176.117 0.058 0.000 1.104 299 I CA 0.368 61.719 61.300 0.085 0.000 1.387 299 I CB -0.649 37.378 38.000 0.045 0.000 1.404 299 I HN -0.769 7.593 8.210 0.254 0.000 0.528 300 K N 7.223 127.631 120.400 0.013 0.000 2.427 300 K HA 0.383 nan 4.320 nan 0.000 0.252 300 K C -2.107 174.441 176.600 -0.086 0.000 0.931 300 K CA -1.772 54.519 56.287 0.005 0.000 0.793 300 K CB 3.411 35.906 32.500 -0.009 0.000 1.211 300 K HN 0.717 8.954 8.250 -0.020 0.000 0.426 301 L N 3.485 124.649 121.223 -0.097 0.000 2.294 301 L HA 0.539 nan 4.340 nan 0.000 0.283 301 L C -1.007 175.735 176.870 -0.212 0.000 1.015 301 L CA -0.859 53.774 54.840 -0.345 0.000 0.831 301 L CB 1.006 42.577 42.059 -0.813 0.000 1.217 301 L HN 0.254 8.498 8.230 0.024 0.000 0.420 302 L N 5.090 126.200 121.223 -0.188 0.000 2.475 302 L HA 0.149 nan 4.340 nan 0.000 0.250 302 L C 0.419 177.233 176.870 -0.094 0.000 1.224 302 L CA -0.584 54.191 54.840 -0.107 0.000 0.821 302 L CB -0.210 41.799 42.059 -0.084 0.000 1.141 302 L HN 0.482 8.577 8.230 -0.224 0.000 0.494 303 N N -1.699 116.982 118.700 -0.033 0.000 2.913 303 N HA -0.475 nan 4.740 nan 0.000 0.305 303 N C -1.889 173.664 175.510 0.071 0.000 1.084 303 N CA 0.819 53.875 53.050 0.010 0.000 0.811 303 N CB -1.745 36.741 38.487 -0.001 0.000 0.984 303 N HN 0.266 8.627 8.380 -0.031 0.000 0.605 304 Y N 1.766 122.025 120.300 -0.069 0.000 2.328 304 Y HA 0.090 nan 4.550 nan 0.000 0.337 304 Y C -1.270 174.605 175.900 -0.042 0.000 0.966 304 Y CA -2.159 55.907 58.100 -0.058 0.000 1.136 304 Y CB 1.181 39.599 38.460 -0.071 0.000 1.170 304 Y HN -0.375 7.983 8.280 0.130 0.000 0.470 305 D N 9.227 129.642 120.400 0.026 0.000 2.438 305 D HA 0.452 nan 4.640 nan 0.000 0.257 305 D C -2.353 173.776 176.300 -0.285 0.000 1.148 305 D CA -3.841 50.048 54.000 -0.186 0.000 0.902 305 D CB 1.340 42.068 40.800 -0.119 0.000 1.062 305 D HN 0.157 8.615 8.370 0.147 0.000 0.518 306 P HA 0.176 nan 4.420 nan 0.000 0.274 306 P C -0.733 176.421 177.300 -0.244 0.000 1.256 306 P CA -0.862 61.964 63.100 -0.457 0.000 0.795 306 P CB 0.677 31.941 31.700 -0.727 0.000 1.038 307 Y N -0.012 120.227 120.300 -0.102 0.000 2.330 307 Y HA 0.001 nan 4.550 nan 0.000 0.341 307 Y C -0.666 175.198 175.900 -0.060 0.000 1.278 307 Y CA -0.158 57.913 58.100 -0.049 0.000 1.453 307 Y CB -0.891 37.573 38.460 0.006 0.000 1.342 307 Y HN 0.206 8.703 8.280 0.361 0.000 0.590 308 P HA -0.154 nan 4.420 nan 0.000 0.271 308 P C -1.827 175.527 177.300 0.090 0.000 1.238 308 P CA -0.084 63.048 63.100 0.055 0.000 0.794 308 P CB 0.666 32.399 31.700 0.054 0.000 0.959 309 A N -0.086 122.771 122.820 0.062 0.000 2.304 309 A HA 0.364 nan 4.320 nan 0.000 0.323 309 A C -0.664 176.976 177.584 0.093 0.000 1.195 309 A CA -0.824 51.259 52.037 0.077 0.000 0.826 309 A CB 1.720 20.751 19.000 0.052 0.000 1.184 309 A HN 0.007 8.183 8.150 0.043 0.000 0.496 310 I N 2.076 122.724 120.570 0.130 0.000 2.428 310 I HA 0.115 nan 4.170 nan 0.000 0.296 310 I C -0.925 175.309 176.117 0.196 0.000 0.985 310 I CA -1.286 60.128 61.300 0.190 0.000 1.260 310 I CB 1.226 39.383 38.000 0.263 0.000 1.389 310 I HN 0.308 8.594 8.210 0.127 0.000 0.484 311 K N 4.868 125.384 120.400 0.194 0.000 2.259 311 K HA 0.295 nan 4.320 nan 0.000 0.252 311 K C -1.721 174.975 176.600 0.160 0.000 0.936 311 K CA -0.907 55.463 56.287 0.138 0.000 0.810 311 K CB 1.536 34.087 32.500 0.085 0.000 1.143 311 K HN -0.019 8.346 8.250 0.191 0.000 0.427 312 A N 2.569 125.456 122.820 0.111 0.000 2.299 312 A HA 0.478 nan 4.320 nan 0.000 0.332 312 A C -1.788 175.837 177.584 0.069 0.000 1.131 312 A CA -1.687 50.412 52.037 0.104 0.000 0.844 312 A CB -0.479 18.561 19.000 0.067 0.000 1.251 312 A HN 0.157 8.345 8.150 0.063 0.000 0.486 313 P HA 0.077 nan 4.420 nan 0.000 0.283 313 P C -1.255 176.070 177.300 0.042 0.000 1.278 313 P CA -0.719 62.418 63.100 0.062 0.000 0.834 313 P CB 0.690 32.432 31.700 0.071 0.000 1.150 314 V N -2.480 117.462 119.914 0.047 0.000 3.215 314 V HA -0.345 nan 4.120 nan 0.000 0.260 314 V C 0.902 176.983 176.094 -0.020 0.000 0.981 314 V CA -0.235 62.083 62.300 0.030 0.000 1.127 314 V CB -1.551 30.307 31.823 0.059 0.000 0.736 314 V HN 0.290 8.518 8.190 0.063 0.000 0.436 315 A N 7.784 130.564 122.820 -0.066 0.000 1.892 315 A HA -0.172 nan 4.320 nan 0.000 0.218 315 A C -0.523 176.977 177.584 -0.140 0.000 1.188 315 A CA 1.796 53.750 52.037 -0.139 0.000 0.631 315 A CB 0.158 19.072 19.000 -0.143 0.000 0.822 315 A HN 0.451 8.574 8.150 -0.046 0.000 0.447 316 V N 0.000 119.833 119.914 -0.134 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.196 62.300 -0.173 0.000 1.235 316 V CB 0.000 31.660 31.823 -0.271 0.000 1.184 316 V HN 0.000 8.122 8.190 -0.114 0.000 0.556