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 2dg8_1_A DATA FIRST_RESID 7 DATA SEQUENCE DPQRRERILA ATLDLIAEEG IARVSHRRIA QRAGVPLGSM TYHFTGIEQL DATA SEQUENCE LREAFGRFTD HIVAVFDEHL GAAADRDEAR EAVADLVHEL SEDSQRDLVL DATA SEQUENCE TQELYTLAAR QPAYRELTHE WMRRSRVHLE KHFDPGTARQ LDALIEGLTL DATA SEQUENCE HRALAREPHG RALTLEAIAR ITTTD 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.295 176.300 -0.008 0.000 2.045 7 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 7 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 8 P HA 0.017 nan 4.420 nan 0.000 0.244 8 P C 0.552 177.842 177.300 -0.016 0.000 1.211 8 P CA 0.657 63.758 63.100 0.002 0.000 0.760 8 P CB 0.316 32.022 31.700 0.009 0.000 0.961 9 Q N -1.329 118.457 119.800 -0.023 0.000 2.204 9 Q HA 0.173 4.513 4.340 -0.000 0.000 0.209 9 Q C 1.744 177.712 176.000 -0.053 0.000 0.861 9 Q CA 0.056 55.840 55.803 -0.032 0.000 0.971 9 Q CB -0.174 28.553 28.738 -0.019 0.000 1.095 9 Q HN 0.184 nan 8.270 nan 0.000 0.486 10 R N -0.117 120.335 120.500 -0.079 0.000 2.090 10 R HA -0.000 4.340 4.340 -0.000 0.000 0.228 10 R C 1.889 178.079 176.300 -0.183 0.000 1.110 10 R CA 0.970 57.008 56.100 -0.103 0.000 0.973 10 R CB 0.223 30.475 30.300 -0.080 0.000 0.869 10 R HN 0.110 nan 8.270 nan 0.000 0.440 11 R N 0.637 120.944 120.500 -0.323 0.000 2.066 11 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 11 R C 1.862 178.143 176.300 -0.031 0.000 1.131 11 R CA 1.928 57.835 56.100 -0.322 0.000 0.955 11 R CB -0.003 30.058 30.300 -0.398 0.000 0.851 11 R HN 0.345 nan 8.270 nan 0.000 0.432 12 E N -0.282 119.897 120.200 -0.035 0.000 2.118 12 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 12 E C 2.134 178.735 176.600 0.002 0.000 0.992 12 E CA 0.982 57.385 56.400 0.006 0.000 0.804 12 E CB -0.105 29.591 29.700 -0.006 0.000 0.741 12 E HN 0.266 nan 8.360 nan 0.000 0.458 13 R N 0.567 121.058 120.500 -0.015 0.000 2.115 13 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 13 R C 2.297 178.591 176.300 -0.009 0.000 1.111 13 R CA 0.791 56.881 56.100 -0.016 0.000 0.976 13 R CB -0.067 30.221 30.300 -0.020 0.000 0.870 13 R HN 0.175 nan 8.270 nan 0.000 0.445 14 I N 0.546 121.125 120.570 0.016 0.000 2.252 14 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 14 I C 2.057 178.153 176.117 -0.035 0.000 1.102 14 I CA 1.141 62.457 61.300 0.027 0.000 1.385 14 I CB -0.158 37.934 38.000 0.152 0.000 1.064 14 I HN 0.205 nan 8.210 nan 0.000 0.414 15 L N 0.457 121.679 121.223 -0.001 0.000 2.046 15 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 15 L C 2.868 179.687 176.870 -0.086 0.000 1.077 15 L CA 1.415 56.221 54.840 -0.056 0.000 0.747 15 L CB -0.752 41.322 42.059 0.025 0.000 0.896 15 L HN 0.247 nan 8.230 nan 0.000 0.432 16 A N 0.033 122.820 122.820 -0.055 0.000 1.902 16 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 16 A C 2.519 180.054 177.584 -0.082 0.000 1.181 16 A CA 1.758 53.757 52.037 -0.064 0.000 0.623 16 A CB -0.729 18.245 19.000 -0.044 0.000 0.818 16 A HN 0.407 nan 8.150 nan 0.000 0.443 17 A N -1.016 121.761 122.820 -0.071 0.000 1.972 17 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 17 A C 2.264 179.785 177.584 -0.105 0.000 1.169 17 A CA 2.228 54.222 52.037 -0.073 0.000 0.635 17 A CB -1.172 17.798 19.000 -0.050 0.000 0.810 17 A HN 0.447 nan 8.150 nan 0.000 0.446 18 T N 0.138 114.608 114.554 -0.139 0.000 2.777 18 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 18 T C 1.737 176.296 174.700 -0.236 0.000 1.040 18 T CA 1.361 63.344 62.100 -0.195 0.000 1.141 18 T CB -0.256 68.460 68.868 -0.253 0.000 0.868 18 T HN 0.203 nan 8.240 nan 0.000 0.444 19 L N 1.589 122.672 121.223 -0.233 0.000 2.027 19 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 19 L C 2.160 178.919 176.870 -0.185 0.000 1.074 19 L CA 1.673 56.359 54.840 -0.256 0.000 0.745 19 L CB -1.084 40.862 42.059 -0.189 0.000 0.898 19 L HN 0.149 nan 8.230 nan 0.000 0.433 20 D N -0.774 119.548 120.400 -0.131 0.000 2.092 20 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 20 D C 2.253 178.494 176.300 -0.099 0.000 0.994 20 D CA 0.915 54.857 54.000 -0.097 0.000 0.828 20 D CB -0.330 40.426 40.800 -0.073 0.000 0.963 20 D HN 0.115 nan 8.370 nan 0.000 0.450 21 L N 1.112 122.271 121.223 -0.106 0.000 1.989 21 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 21 L C 2.257 179.064 176.870 -0.104 0.000 1.071 21 L CA 1.513 56.296 54.840 -0.096 0.000 0.749 21 L CB -0.911 41.088 42.059 -0.099 0.000 0.890 21 L HN 0.064 nan 8.230 nan 0.000 0.431 22 I N 0.228 120.712 120.570 -0.144 0.000 2.179 22 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 22 I C 2.818 178.873 176.117 -0.104 0.000 1.088 22 I CA 1.237 62.458 61.300 -0.132 0.000 1.357 22 I CB -0.555 37.324 38.000 -0.202 0.000 1.051 22 I HN 0.322 nan 8.210 nan 0.000 0.409 23 A N 0.510 123.257 122.820 -0.122 0.000 1.883 23 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 23 A C 2.212 179.756 177.584 -0.066 0.000 1.186 23 A CA 1.915 53.893 52.037 -0.099 0.000 0.624 23 A CB -0.557 18.381 19.000 -0.103 0.000 0.822 23 A HN 0.476 nan 8.150 nan 0.000 0.444 24 E N -0.867 119.295 120.200 -0.063 0.000 2.051 24 E HA -0.101 4.249 4.350 -0.000 0.000 0.189 24 E C 1.722 178.298 176.600 -0.041 0.000 0.979 24 E CA 1.264 57.637 56.400 -0.046 0.000 0.803 24 E CB -0.064 29.610 29.700 -0.043 0.000 0.761 24 E HN 0.737 nan 8.360 nan 0.000 0.451 25 E N -0.342 119.831 120.200 -0.046 0.000 2.473 25 E HA 0.211 4.561 4.350 -0.000 0.000 0.204 25 E C 0.233 176.810 176.600 -0.038 0.000 0.994 25 E CA 0.143 56.520 56.400 -0.039 0.000 0.945 25 E CB 1.391 31.068 29.700 -0.039 0.000 0.990 25 E HN 0.202 nan 8.360 nan 0.000 0.493 26 G N 1.332 110.105 108.800 -0.045 0.000 2.663 26 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 26 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 26 G C 0.208 175.084 174.900 -0.040 0.000 1.246 26 G CA -0.372 44.706 45.100 -0.037 0.000 0.795 26 G HN 0.087 nan 8.290 nan 0.000 0.627 27 I N 1.385 121.939 120.570 -0.025 0.000 2.208 27 I HA 0.011 4.181 4.170 -0.000 0.000 0.245 27 I C 2.900 178.994 176.117 -0.038 0.000 1.097 27 I CA 3.145 64.431 61.300 -0.023 0.000 1.363 27 I CB -0.453 37.548 38.000 0.001 0.000 1.051 27 I HN 1.285 nan 8.210 nan 0.000 0.413 28 A N -0.028 122.773 122.820 -0.032 0.000 2.070 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 28 A C 2.139 179.699 177.584 -0.039 0.000 1.159 28 A CA 1.106 53.123 52.037 -0.033 0.000 0.656 28 A CB -0.543 18.442 19.000 -0.024 0.000 0.800 28 A HN 0.369 nan 8.150 nan 0.000 0.453 29 R N -0.282 120.192 120.500 -0.043 0.000 2.310 29 R HA 0.121 4.461 4.340 -0.000 0.000 0.202 29 R C -0.103 176.161 176.300 -0.060 0.000 0.933 29 R CA -0.002 56.070 56.100 -0.045 0.000 1.054 29 R CB -0.583 29.692 30.300 -0.042 0.000 0.985 29 R HN 0.329 nan 8.270 nan 0.000 0.489 30 V N 2.511 122.380 119.914 -0.074 0.000 2.485 30 V HA 0.023 4.143 4.120 -0.000 0.000 0.287 30 V C 0.562 176.588 176.094 -0.113 0.000 1.022 30 V CA 0.314 62.553 62.300 -0.101 0.000 1.067 30 V CB 0.826 32.578 31.823 -0.117 0.000 0.967 30 V HN 0.349 nan 8.190 nan 0.000 0.479 31 S N 2.166 117.799 115.700 -0.112 0.000 2.547 31 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 31 S C 0.368 174.927 174.600 -0.068 0.000 1.150 31 S CA -0.767 57.360 58.200 -0.122 0.000 0.850 31 S CB 1.037 64.201 63.200 -0.060 0.000 1.118 31 S HN 0.678 nan 8.310 nan 0.000 0.461 32 H N 0.989 120.049 119.070 -0.018 0.000 2.353 32 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 32 H C 2.246 177.573 175.328 -0.002 0.000 1.103 32 H CA 2.182 58.226 56.048 -0.006 0.000 1.293 32 H CB 0.043 29.815 29.762 0.017 0.000 1.372 32 H HN 0.524 nan 8.280 nan 0.000 0.501 33 R N 0.363 120.940 120.500 0.128 0.000 2.073 33 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 33 R C 2.490 178.812 176.300 0.037 0.000 1.134 33 R CA 1.229 57.370 56.100 0.069 0.000 0.952 33 R CB 0.014 30.342 30.300 0.048 0.000 0.850 33 R HN 0.284 nan 8.270 nan 0.000 0.433 34 R N 0.073 120.584 120.500 0.017 0.000 2.096 34 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 34 R C 2.265 178.561 176.300 -0.006 0.000 1.127 34 R CA 1.445 57.543 56.100 -0.003 0.000 0.968 34 R CB -0.399 29.889 30.300 -0.020 0.000 0.861 34 R HN 0.267 nan 8.270 nan 0.000 0.440 35 I N 0.614 121.182 120.570 -0.003 0.000 2.202 35 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 35 I C 2.677 178.799 176.117 0.008 0.000 1.091 35 I CA 1.066 62.359 61.300 -0.012 0.000 1.368 35 I CB -0.453 37.534 38.000 -0.021 0.000 1.058 35 I HN 0.150 nan 8.210 nan 0.000 0.410 36 A N 0.387 123.228 122.820 0.035 0.000 1.908 36 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 36 A C 2.244 179.839 177.584 0.018 0.000 1.181 36 A CA 2.244 54.303 52.037 0.036 0.000 0.627 36 A CB -0.718 18.310 19.000 0.047 0.000 0.818 36 A HN 0.434 nan 8.150 nan 0.000 0.445 37 Q N -0.012 119.796 119.800 0.013 0.000 2.061 37 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 37 Q C 2.139 178.137 176.000 -0.003 0.000 0.984 37 Q CA 2.169 57.974 55.803 0.004 0.000 0.846 37 Q CB -0.334 28.405 28.738 0.002 0.000 0.902 37 Q HN 0.677 nan 8.270 nan 0.000 0.421 38 R N -0.698 119.797 120.500 -0.009 0.000 2.092 38 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 38 R C 2.071 178.361 176.300 -0.015 0.000 1.119 38 R CA 1.104 57.194 56.100 -0.017 0.000 0.970 38 R CB -0.339 29.944 30.300 -0.028 0.000 0.864 38 R HN 0.313 nan 8.270 nan 0.000 0.440 39 A N 0.366 123.180 122.820 -0.010 0.000 2.206 39 A HA 0.161 4.481 4.320 -0.000 0.000 0.211 39 A C 1.221 178.803 177.584 -0.004 0.000 1.158 39 A CA 0.658 52.691 52.037 -0.008 0.000 0.761 39 A CB -0.222 18.779 19.000 0.001 0.000 0.801 39 A HN 0.419 nan 8.150 nan 0.000 0.473 40 G N -0.428 108.372 108.800 -0.001 0.000 2.350 40 G HA2 0.029 3.989 3.960 -0.000 0.000 0.298 40 G HA3 0.029 3.989 3.960 -0.000 0.000 0.298 40 G C 0.060 174.961 174.900 0.002 0.000 1.037 40 G CA 0.736 45.835 45.100 -0.001 0.000 1.074 40 G HN 1.902 nan 8.290 nan 0.000 0.511 41 V N -2.835 117.085 119.914 0.010 0.000 2.971 41 V HA 0.943 5.063 4.120 -0.000 0.000 0.309 41 V C -2.138 173.968 176.094 0.019 0.000 1.130 41 V CA -2.351 59.958 62.300 0.015 0.000 0.964 41 V CB 2.431 34.272 31.823 0.029 0.000 1.029 41 V HN 0.217 nan 8.190 nan 0.000 0.427 42 P HA 0.082 nan 4.420 nan 0.000 0.267 42 P C 0.821 178.136 177.300 0.025 0.000 1.200 42 P CA -0.119 62.988 63.100 0.013 0.000 0.772 42 P CB 1.159 32.859 31.700 -0.000 0.000 0.855 43 L N 3.822 125.058 121.223 0.022 0.000 2.051 43 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 43 L C 2.425 179.303 176.870 0.014 0.000 1.076 43 L CA 2.779 57.634 54.840 0.024 0.000 0.758 43 L CB -1.588 40.484 42.059 0.023 0.000 0.890 43 L HN 0.591 nan 8.230 nan 0.000 0.433 44 G N -1.954 106.855 108.800 0.015 0.000 2.448 44 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 44 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 44 G C 1.535 176.471 174.900 0.060 0.000 1.127 44 G CA 0.852 45.965 45.100 0.021 0.000 0.766 44 G HN 0.512 nan 8.290 nan 0.000 0.552 45 S N 0.489 116.235 115.700 0.076 0.000 2.419 45 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 45 S C 2.408 177.180 174.600 0.288 0.000 1.016 45 S CA 0.905 59.209 58.200 0.174 0.000 0.974 45 S CB -0.160 63.141 63.200 0.169 0.000 0.786 45 S HN 0.222 nan 8.310 nan 0.000 0.492 46 M N 1.655 121.350 119.600 0.157 0.000 2.059 46 M HA -0.083 4.397 4.480 -0.000 0.000 0.259 46 M C 2.529 178.917 176.300 0.147 0.000 1.072 46 M CA 1.933 57.321 55.300 0.146 0.000 1.117 46 M CB -2.300 30.218 32.600 -0.138 0.000 1.320 46 M HN 0.497 nan 8.290 nan 0.000 0.408 47 T N -2.966 111.568 114.554 -0.032 0.000 3.085 47 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 47 T C 1.697 176.408 174.700 0.018 0.000 1.127 47 T CA 0.423 62.515 62.100 -0.014 0.000 1.103 47 T CB -0.712 68.111 68.868 -0.075 0.000 0.921 47 T HN 0.355 nan 8.240 nan 0.000 0.510 48 Y N 1.387 121.640 120.300 -0.078 0.000 2.220 48 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 48 Y C 2.477 178.180 175.900 -0.329 0.000 1.129 48 Y CA 1.345 59.318 58.100 -0.213 0.000 1.161 48 Y CB -0.034 38.247 38.460 -0.299 0.000 0.997 48 Y HN 0.304 nan 8.280 nan 0.000 0.522 49 H N -1.834 117.282 119.070 0.078 0.000 2.547 49 H HA 0.168 4.724 4.556 -0.000 0.000 0.272 49 H C -0.656 174.291 175.328 -0.635 0.000 0.971 49 H CA 0.446 56.332 56.048 -0.269 0.000 1.245 49 H CB 0.222 29.777 29.762 -0.344 0.000 1.440 49 H HN 0.129 nan 8.280 nan 0.000 0.540 50 F N 0.546 120.572 119.950 0.127 0.000 2.540 50 F HA 0.134 4.661 4.527 -0.000 0.000 0.317 50 F C 1.536 177.368 175.800 0.054 0.000 1.104 50 F CA -0.729 57.328 58.000 0.095 0.000 0.913 50 F CB 1.732 40.812 39.000 0.133 0.000 1.170 50 F HN -0.164 nan 8.300 nan 0.000 0.450 51 T N -0.944 113.731 114.554 0.202 0.000 2.962 51 T HA 0.418 4.768 4.350 -0.000 0.000 0.270 51 T C 0.731 175.525 174.700 0.158 0.000 1.088 51 T CA 0.807 62.980 62.100 0.122 0.000 1.127 51 T CB -0.254 68.662 68.868 0.080 0.000 0.883 51 T HN 0.939 nan 8.240 nan 0.000 0.493 52 G N -0.364 108.573 108.800 0.228 0.000 2.349 52 G HA2 0.460 4.420 3.960 -0.000 0.000 0.294 52 G HA3 0.460 4.420 3.960 -0.000 0.000 0.294 52 G C -0.172 174.844 174.900 0.193 0.000 1.380 52 G CA -0.372 44.855 45.100 0.212 0.000 0.811 52 G HN 0.018 nan 8.290 nan 0.000 0.519 53 I N 0.252 120.884 120.570 0.105 0.000 2.361 53 I HA -0.002 4.168 4.170 -0.000 0.000 0.251 53 I C 2.441 178.600 176.117 0.071 0.000 1.133 53 I CA 1.938 63.245 61.300 0.013 0.000 1.413 53 I CB 0.016 37.972 38.000 -0.072 0.000 1.073 53 I HN 0.768 nan 8.210 nan 0.000 0.424 54 E N -0.210 120.063 120.200 0.121 0.000 2.047 54 E HA -0.311 4.039 4.350 -0.000 0.000 0.191 54 E C 2.201 178.901 176.600 0.167 0.000 0.987 54 E CA 1.372 57.878 56.400 0.178 0.000 0.799 54 E CB -0.201 29.571 29.700 0.121 0.000 0.752 54 E HN 0.591 nan 8.360 nan 0.000 0.449 55 Q N 0.428 120.320 119.800 0.153 0.000 2.084 55 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 55 Q C 2.383 178.505 176.000 0.203 0.000 0.978 55 Q CA 1.109 57.026 55.803 0.191 0.000 0.844 55 Q CB -0.148 28.735 28.738 0.243 0.000 0.898 55 Q HN 0.372 nan 8.270 nan 0.000 0.426 56 L N 0.737 122.013 121.223 0.088 0.000 1.989 56 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 56 L C 2.241 179.034 176.870 -0.128 0.000 1.071 56 L CA 1.665 56.338 54.840 -0.279 0.000 0.749 56 L CB -0.738 41.051 42.059 -0.450 0.000 0.890 56 L HN 0.437 nan 8.230 nan 0.000 0.431 57 L N -0.527 120.698 121.223 0.003 0.000 2.083 57 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 57 L C 2.852 179.889 176.870 0.279 0.000 1.083 57 L CA 1.189 56.082 54.840 0.089 0.000 0.752 57 L CB -0.457 41.732 42.059 0.217 0.000 0.899 57 L HN 0.304 nan 8.230 nan 0.000 0.433 58 R N -0.056 120.638 120.500 0.323 0.000 2.081 58 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 58 R C 2.137 178.572 176.300 0.224 0.000 1.131 58 R CA 1.299 57.587 56.100 0.314 0.000 0.960 58 R CB -0.220 30.187 30.300 0.180 0.000 0.856 58 R HN 0.456 nan 8.270 nan 0.000 0.436 59 E N 0.407 120.711 120.200 0.173 0.000 2.152 59 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 59 E C 2.005 178.661 176.600 0.093 0.000 0.983 59 E CA 0.903 57.398 56.400 0.157 0.000 0.818 59 E CB 0.002 29.853 29.700 0.251 0.000 0.758 59 E HN 0.343 nan 8.360 nan 0.000 0.467 60 A N 0.946 123.767 122.820 0.002 0.000 1.855 60 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 60 A C 1.879 179.416 177.584 -0.078 0.000 1.191 60 A CA 0.970 52.933 52.037 -0.124 0.000 0.613 60 A CB -0.796 18.005 19.000 -0.332 0.000 0.829 60 A HN 0.182 nan 8.150 nan 0.000 0.442 61 F N 0.207 120.185 119.950 0.047 0.000 2.407 61 F HA 0.004 4.531 4.527 0.000 0.000 0.299 61 F C 2.519 178.355 175.800 0.059 0.000 1.097 61 F CA 0.483 58.521 58.000 0.063 0.000 1.422 61 F CB -0.083 38.956 39.000 0.064 0.000 1.067 61 F HN 0.350 nan 8.300 nan 0.000 0.539 62 G N -0.136 108.797 108.800 0.222 0.000 2.403 62 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 62 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 62 G C 1.719 176.650 174.900 0.052 0.000 1.154 62 G CA 0.295 45.465 45.100 0.116 0.000 0.784 62 G HN 0.206 nan 8.290 nan 0.000 0.538 63 R N -0.361 120.181 120.500 0.070 0.000 2.075 63 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 63 R C 2.244 178.564 176.300 0.034 0.000 1.126 63 R CA 1.361 57.486 56.100 0.042 0.000 0.963 63 R CB -0.533 29.791 30.300 0.039 0.000 0.858 63 R HN 0.365 nan 8.270 nan 0.000 0.435 64 F N 1.317 121.231 119.950 -0.061 0.000 2.171 64 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 64 F C 2.173 177.868 175.800 -0.174 0.000 1.090 64 F CA 1.949 59.908 58.000 -0.068 0.000 1.293 64 F CB -0.386 38.588 39.000 -0.044 0.000 1.013 64 F HN -0.030 nan 8.300 nan 0.000 0.486 65 T N 0.230 114.548 114.554 -0.394 0.000 2.746 65 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 65 T C 1.425 175.797 174.700 -0.546 0.000 1.039 65 T CA 1.834 63.441 62.100 -0.821 0.000 1.142 65 T CB -0.393 68.150 68.868 -0.541 0.000 0.866 65 T HN 0.287 nan 8.240 nan 0.000 0.444 66 D N -0.185 120.067 120.400 -0.245 0.000 2.149 66 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 66 D C 1.791 178.026 176.300 -0.109 0.000 0.990 66 D CA 1.245 55.176 54.000 -0.114 0.000 0.839 66 D CB -0.481 40.301 40.800 -0.030 0.000 0.948 66 D HN 0.556 nan 8.370 nan 0.000 0.460 67 H N 0.595 119.519 119.070 -0.244 0.000 2.321 67 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 67 H C 1.938 177.151 175.328 -0.191 0.000 1.087 67 H CA 1.383 57.306 56.048 -0.209 0.000 1.319 67 H CB -0.197 29.418 29.762 -0.245 0.000 1.379 67 H HN -0.009 nan 8.280 nan 0.000 0.501 68 I N 0.152 120.390 120.570 -0.553 0.000 2.315 68 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 68 I C 2.475 178.595 176.117 0.005 0.000 1.117 68 I CA 0.698 61.810 61.300 -0.314 0.000 1.404 68 I CB -1.018 36.917 38.000 -0.108 0.000 1.071 68 I HN 0.247 nan 8.210 nan 0.000 0.419 69 V N 1.557 121.442 119.914 -0.049 0.000 2.392 69 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 69 V C 2.797 178.895 176.094 0.006 0.000 1.059 69 V CA 1.813 64.124 62.300 0.018 0.000 1.051 69 V CB -0.979 30.872 31.823 0.048 0.000 0.658 69 V HN 0.462 nan 8.190 nan 0.000 0.455 70 A N -0.526 122.264 122.820 -0.050 0.000 2.015 70 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 70 A C 2.328 179.886 177.584 -0.042 0.000 1.163 70 A CA 1.678 53.677 52.037 -0.063 0.000 0.646 70 A CB -0.468 18.505 19.000 -0.046 0.000 0.806 70 A HN 0.363 nan 8.150 nan 0.000 0.448 71 V N -1.363 118.539 119.914 -0.019 0.000 2.515 71 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 71 V C 2.215 178.416 176.094 0.178 0.000 1.058 71 V CA 1.785 64.123 62.300 0.062 0.000 1.064 71 V CB -0.941 30.893 31.823 0.018 0.000 0.675 71 V HN 0.616 nan 8.190 nan 0.000 0.461 72 F N 0.522 120.438 119.950 -0.057 0.000 2.146 72 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 72 F C 2.421 178.138 175.800 -0.138 0.000 1.096 72 F CA 1.836 59.806 58.000 -0.050 0.000 1.275 72 F CB -0.240 38.744 39.000 -0.027 0.000 1.008 72 F HN 0.216 nan 8.300 nan 0.000 0.480 73 D N 0.410 120.692 120.400 -0.196 0.000 2.117 73 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 73 D C 2.053 178.319 176.300 -0.056 0.000 0.987 73 D CA 1.397 55.218 54.000 -0.297 0.000 0.829 73 D CB -0.275 40.309 40.800 -0.359 0.000 0.961 73 D HN 0.368 nan 8.370 nan 0.000 0.460 74 E N -1.338 118.842 120.200 -0.034 0.000 2.058 74 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 74 E C 1.930 178.463 176.600 -0.112 0.000 0.997 74 E CA 1.269 57.630 56.400 -0.065 0.000 0.801 74 E CB -0.070 29.577 29.700 -0.088 0.000 0.746 74 E HN 0.476 nan 8.360 nan 0.000 0.450 75 H N -0.494 118.540 119.070 -0.060 0.000 2.317 75 H HA -0.006 4.550 4.556 0.000 0.000 0.304 75 H C 1.936 177.234 175.328 -0.049 0.000 1.067 75 H CA 1.180 57.187 56.048 -0.069 0.000 1.352 75 H CB 0.068 29.756 29.762 -0.124 0.000 1.398 75 H HN 0.130 nan 8.280 nan 0.000 0.510 76 L N -0.254 121.033 121.223 0.106 0.000 2.109 76 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 76 L C 2.545 179.530 176.870 0.191 0.000 1.086 76 L CA 1.544 56.447 54.840 0.105 0.000 0.760 76 L CB -1.503 40.680 42.059 0.206 0.000 0.910 76 L HN 0.431 nan 8.230 nan 0.000 0.437 77 G N -0.261 108.629 108.800 0.151 0.000 2.448 77 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 77 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 77 G C 1.467 176.430 174.900 0.105 0.000 1.127 77 G CA 0.781 45.968 45.100 0.145 0.000 0.766 77 G HN 0.468 nan 8.290 nan 0.000 0.552 78 A N -0.251 122.603 122.820 0.058 0.000 2.278 78 A HA 0.722 5.042 4.320 -0.000 0.000 0.212 78 A C 1.298 178.905 177.584 0.038 0.000 1.213 78 A CA 0.724 52.778 52.037 0.028 0.000 0.840 78 A CB -0.098 18.890 19.000 -0.019 0.000 0.866 78 A HN 0.635 nan 8.150 nan 0.000 0.489 79 A N -0.517 122.346 122.820 0.072 0.000 2.301 79 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 79 A C 1.172 178.855 177.584 0.164 0.000 1.185 79 A CA 0.169 52.232 52.037 0.043 0.000 0.830 79 A CB 0.590 19.480 19.000 -0.183 0.000 1.112 79 A HN 0.862 nan 8.150 nan 0.000 0.508 80 A N 2.371 125.240 122.820 0.082 0.000 1.975 80 A HA 0.335 4.655 4.320 -0.000 0.000 0.215 80 A C 0.598 178.228 177.584 0.077 0.000 1.170 80 A CA 1.522 53.602 52.037 0.072 0.000 0.656 80 A CB -0.291 18.728 19.000 0.031 0.000 0.821 80 A HN 0.928 nan 8.150 nan 0.000 0.449 81 D N -4.349 116.093 120.400 0.070 0.000 2.752 81 D HA 0.423 5.063 4.640 -0.000 0.000 0.313 81 D C 0.579 176.881 176.300 0.003 0.000 1.225 81 D CA -0.897 53.131 54.000 0.046 0.000 0.976 81 D CB 0.438 41.243 40.800 0.010 0.000 1.443 81 D HN -0.114 nan 8.370 nan 0.000 0.515 82 R N -0.057 120.412 120.500 -0.052 0.000 2.094 82 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 82 R C 1.049 177.344 176.300 -0.009 0.000 1.137 82 R CA 1.916 57.947 56.100 -0.115 0.000 0.943 82 R CB -0.574 29.702 30.300 -0.040 0.000 0.850 82 R HN 0.520 nan 8.270 nan 0.000 0.433 83 D N 0.526 120.933 120.400 0.012 0.000 2.116 83 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 83 D C 1.811 178.114 176.300 0.006 0.000 0.998 83 D CA 1.375 55.389 54.000 0.023 0.000 0.836 83 D CB -0.121 40.688 40.800 0.015 0.000 0.951 83 D HN 0.407 nan 8.370 nan 0.000 0.449 84 E N 0.583 120.773 120.200 -0.017 0.000 2.107 84 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 84 E C 2.147 178.705 176.600 -0.070 0.000 0.982 84 E CA 0.674 57.055 56.400 -0.032 0.000 0.809 84 E CB 0.001 29.686 29.700 -0.026 0.000 0.756 84 E HN 0.172 nan 8.360 nan 0.000 0.459 85 A N 1.946 124.679 122.820 -0.145 0.000 1.877 85 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 85 A C 2.117 179.712 177.584 0.018 0.000 1.186 85 A CA 1.317 53.213 52.037 -0.235 0.000 0.620 85 A CB -0.420 18.274 19.000 -0.511 0.000 0.822 85 A HN 0.083 nan 8.150 nan 0.000 0.443 86 R N -0.896 119.678 120.500 0.124 0.000 2.091 86 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 86 R C 2.229 178.543 176.300 0.025 0.000 1.136 86 R CA 1.605 57.775 56.100 0.117 0.000 0.959 86 R CB -0.288 30.081 30.300 0.117 0.000 0.856 86 R HN 0.591 nan 8.270 nan 0.000 0.437 87 E N 0.662 120.866 120.200 0.007 0.000 2.106 87 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 87 E C 1.826 178.415 176.600 -0.018 0.000 0.984 87 E CA 1.318 57.710 56.400 -0.013 0.000 0.806 87 E CB -0.066 29.626 29.700 -0.013 0.000 0.750 87 E HN 0.352 nan 8.360 nan 0.000 0.458 88 A N -0.182 122.629 122.820 -0.015 0.000 1.930 88 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 88 A C 2.409 179.969 177.584 -0.039 0.000 1.175 88 A CA 1.454 53.496 52.037 0.008 0.000 0.627 88 A CB -0.605 18.386 19.000 -0.015 0.000 0.815 88 A HN 0.190 nan 8.150 nan 0.000 0.443 89 V N -0.155 119.721 119.914 -0.063 0.000 2.427 89 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 89 V C 3.019 179.039 176.094 -0.123 0.000 1.051 89 V CA 1.767 63.994 62.300 -0.122 0.000 1.048 89 V CB -1.134 30.644 31.823 -0.074 0.000 0.666 89 V HN 0.610 nan 8.190 nan 0.000 0.456 90 A N 0.000 122.777 122.820 -0.071 0.000 1.902 90 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 90 A C 1.990 179.528 177.584 -0.077 0.000 1.181 90 A CA 2.009 54.014 52.037 -0.053 0.000 0.623 90 A CB -0.594 18.359 19.000 -0.079 0.000 0.818 90 A HN 0.528 nan 8.150 nan 0.000 0.443 91 D N -0.145 120.199 120.400 -0.093 0.000 2.117 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 91 D C 1.919 178.078 176.300 -0.235 0.000 0.987 91 D CA 0.836 54.795 54.000 -0.068 0.000 0.829 91 D CB -0.403 40.460 40.800 0.104 0.000 0.961 91 D HN 0.408 nan 8.370 nan 0.000 0.460 92 L N 0.517 121.445 121.223 -0.491 0.000 2.017 92 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 92 L C 2.360 179.022 176.870 -0.346 0.000 1.073 92 L CA 0.982 55.373 54.840 -0.748 0.000 0.745 92 L CB -0.168 41.439 42.059 -0.754 0.000 0.894 92 L HN -0.065 nan 8.230 nan 0.000 0.432 93 V N -0.472 119.336 119.914 -0.177 0.000 2.287 93 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 93 V C 2.384 178.477 176.094 -0.002 0.000 1.053 93 V CA 1.976 64.247 62.300 -0.048 0.000 1.027 93 V CB -0.826 31.029 31.823 0.054 0.000 0.646 93 V HN 0.529 nan 8.190 nan 0.000 0.447 94 H N -0.715 118.297 119.070 -0.097 0.000 2.389 94 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 94 H C 2.436 177.732 175.328 -0.052 0.000 1.081 94 H CA 1.627 57.634 56.048 -0.067 0.000 1.345 94 H CB 0.267 30.001 29.762 -0.047 0.000 1.393 94 H HN 0.549 nan 8.280 nan 0.000 0.520 95 E N 1.258 121.487 120.200 0.048 0.000 2.051 95 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 95 E C 2.214 178.828 176.600 0.023 0.000 0.991 95 E CA 0.567 56.987 56.400 0.035 0.000 0.799 95 E CB 0.044 29.763 29.700 0.031 0.000 0.748 95 E HN 0.362 nan 8.360 nan 0.000 0.449 96 L N 0.856 122.072 121.223 -0.011 0.000 2.201 96 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 96 L C 2.698 179.593 176.870 0.042 0.000 1.105 96 L CA 1.243 56.105 54.840 0.038 0.000 0.775 96 L CB -0.341 41.742 42.059 0.039 0.000 0.913 96 L HN 0.228 nan 8.230 nan 0.000 0.440 97 S N -0.536 115.159 115.700 -0.010 0.000 2.470 97 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 97 S C 1.369 175.954 174.600 -0.025 0.000 1.006 97 S CA 0.770 58.950 58.200 -0.033 0.000 0.934 97 S CB -0.004 63.122 63.200 -0.123 0.000 0.778 97 S HN 0.728 nan 8.310 nan 0.000 0.517 98 E N -0.863 119.331 120.200 -0.010 0.000 2.633 98 E HA 0.190 4.540 4.350 -0.000 0.000 0.222 98 E C 0.225 176.842 176.600 0.028 0.000 0.899 98 E CA 0.026 56.426 56.400 0.001 0.000 1.292 98 E CB -0.198 29.489 29.700 -0.020 0.000 1.257 98 E HN 0.166 nan 8.360 nan 0.000 0.626 99 D N 1.686 122.114 120.400 0.047 0.000 2.162 99 D HA -0.014 4.626 4.640 -0.000 0.000 0.203 99 D C 0.341 176.682 176.300 0.069 0.000 0.967 99 D CA 1.172 55.208 54.000 0.060 0.000 0.840 99 D CB 0.456 41.301 40.800 0.075 0.000 0.972 99 D HN 0.098 nan 8.370 nan 0.000 0.482 100 S N -0.078 115.674 115.700 0.086 0.000 2.774 100 S HA 0.149 4.619 4.470 -0.000 0.000 0.297 100 S C 0.511 175.163 174.600 0.086 0.000 1.143 100 S CA -0.687 57.570 58.200 0.095 0.000 1.090 100 S CB 1.516 64.802 63.200 0.142 0.000 1.019 100 S HN 0.018 nan 8.310 nan 0.000 0.482 101 Q N 4.073 123.906 119.800 0.055 0.000 2.167 101 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 101 Q C 2.094 178.117 176.000 0.038 0.000 0.970 101 Q CA 1.107 56.934 55.803 0.040 0.000 0.855 101 Q CB -0.083 28.668 28.738 0.021 0.000 0.911 101 Q HN 0.800 nan 8.270 nan 0.000 0.438 102 R N 0.203 120.728 120.500 0.040 0.000 2.081 102 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 102 R C 1.036 177.362 176.300 0.042 0.000 1.131 102 R CA 1.939 58.051 56.100 0.020 0.000 0.960 102 R CB -0.162 30.149 30.300 0.019 0.000 0.856 102 R HN 0.327 nan 8.270 nan 0.000 0.436 103 D N 0.890 121.384 120.400 0.158 0.000 2.117 103 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 103 D C 1.867 178.313 176.300 0.242 0.000 0.982 103 D CA 0.835 55.042 54.000 0.345 0.000 0.828 103 D CB -0.273 40.798 40.800 0.451 0.000 0.967 103 D HN 0.191 nan 8.370 nan 0.000 0.464 104 L N 0.546 121.859 121.223 0.149 0.000 2.017 104 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 104 L C 2.133 179.015 176.870 0.020 0.000 1.073 104 L CA 1.389 56.288 54.840 0.099 0.000 0.745 104 L CB -0.467 41.634 42.059 0.070 0.000 0.894 104 L HN -0.117 nan 8.230 nan 0.000 0.432 105 V N -0.290 119.616 119.914 -0.013 0.000 2.343 105 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 105 V C 2.577 178.594 176.094 -0.127 0.000 1.051 105 V CA 2.019 64.286 62.300 -0.055 0.000 1.036 105 V CB -0.570 31.224 31.823 -0.048 0.000 0.654 105 V HN 0.452 nan 8.190 nan 0.000 0.451 106 L N -0.444 120.633 121.223 -0.242 0.000 2.093 106 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 106 L C 2.625 179.216 176.870 -0.466 0.000 1.085 106 L CA 1.799 56.358 54.840 -0.468 0.000 0.755 106 L CB -0.960 40.463 42.059 -1.060 0.000 0.904 106 L HN 0.359 nan 8.230 nan 0.000 0.435 107 T N -1.092 113.283 114.554 -0.299 0.000 2.708 107 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 107 T C 1.916 176.353 174.700 -0.440 0.000 1.037 107 T CA 1.104 63.123 62.100 -0.134 0.000 1.146 107 T CB -0.117 68.816 68.868 0.108 0.000 0.865 107 T HN 0.280 nan 8.240 nan 0.000 0.435 108 Q N 0.776 120.433 119.800 -0.238 0.000 2.167 108 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 108 Q C 2.381 178.319 176.000 -0.103 0.000 0.970 108 Q CA 0.934 56.656 55.803 -0.135 0.000 0.855 108 Q CB -0.296 28.427 28.738 -0.026 0.000 0.911 108 Q HN 0.543 nan 8.270 nan 0.000 0.438 109 E N 0.699 120.826 120.200 -0.122 0.000 2.051 109 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 109 E C 2.110 178.575 176.600 -0.225 0.000 0.991 109 E CA 0.569 56.917 56.400 -0.088 0.000 0.799 109 E CB -0.277 29.437 29.700 0.023 0.000 0.748 109 E HN 0.191 nan 8.360 nan 0.000 0.449 110 L N 0.583 121.548 121.223 -0.430 0.000 2.012 110 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 110 L C 2.233 179.010 176.870 -0.156 0.000 1.073 110 L CA 1.729 56.163 54.840 -0.677 0.000 0.748 110 L CB -0.966 40.736 42.059 -0.595 0.000 0.891 110 L HN 0.199 nan 8.230 nan 0.000 0.431 111 Y N -0.842 119.404 120.300 -0.090 0.000 2.207 111 Y HA -0.272 4.278 4.550 0.000 0.000 0.287 111 Y C 2.421 178.287 175.900 -0.057 0.000 1.156 111 Y CA 1.029 59.110 58.100 -0.033 0.000 1.182 111 Y CB -0.502 37.962 38.460 0.006 0.000 0.979 111 Y HN 0.262 nan 8.280 nan 0.000 0.521 112 T N 0.509 115.113 114.554 0.084 0.000 2.777 112 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 112 T C 1.810 176.494 174.700 -0.027 0.000 1.040 112 T CA 0.999 63.113 62.100 0.023 0.000 1.141 112 T CB -0.484 68.384 68.868 -0.000 0.000 0.868 112 T HN 0.133 nan 8.240 nan 0.000 0.444 113 L N 1.656 122.813 121.223 -0.110 0.000 2.017 113 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 113 L C 2.608 179.430 176.870 -0.080 0.000 1.073 113 L CA 1.930 56.654 54.840 -0.194 0.000 0.745 113 L CB -1.086 40.700 42.059 -0.455 0.000 0.894 113 L HN 0.226 nan 8.230 nan 0.000 0.432 114 A N -0.764 122.048 122.820 -0.012 0.000 1.972 114 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 114 A C 2.419 180.048 177.584 0.074 0.000 1.169 114 A CA 1.631 53.729 52.037 0.101 0.000 0.635 114 A CB -1.033 18.046 19.000 0.132 0.000 0.810 114 A HN 0.573 nan 8.150 nan 0.000 0.446 115 A N -0.144 122.702 122.820 0.043 0.000 1.898 115 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 115 A C 2.280 179.884 177.584 0.032 0.000 1.181 115 A CA 1.478 53.532 52.037 0.029 0.000 0.620 115 A CB -0.390 18.622 19.000 0.020 0.000 0.819 115 A HN 0.545 nan 8.150 nan 0.000 0.442 116 R N -0.685 119.833 120.500 0.030 0.000 2.062 116 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 116 R C 0.296 176.633 176.300 0.061 0.000 1.128 116 R CA 1.067 57.186 56.100 0.033 0.000 0.960 116 R CB -0.088 30.221 30.300 0.016 0.000 0.855 116 R HN 0.555 nan 8.270 nan 0.000 0.432 117 Q N 0.218 120.079 119.800 0.103 0.000 2.456 117 Q HA 0.183 4.523 4.340 -0.000 0.000 0.252 117 Q C -2.169 173.941 176.000 0.183 0.000 1.042 117 Q CA -1.841 54.062 55.803 0.167 0.000 0.766 117 Q CB 1.897 30.809 28.738 0.290 0.000 1.196 117 Q HN -0.039 nan 8.270 nan 0.000 0.504 118 P HA -0.338 nan 4.420 nan 0.000 0.219 118 P C 1.059 178.395 177.300 0.060 0.000 1.153 118 P CA 1.868 65.011 63.100 0.072 0.000 0.865 118 P CB 0.278 32.001 31.700 0.038 0.000 0.788 119 A N -1.783 121.052 122.820 0.026 0.000 1.948 119 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 119 A C 1.865 179.374 177.584 -0.125 0.000 1.177 119 A CA 1.661 53.648 52.037 -0.083 0.000 0.636 119 A CB -1.959 16.936 19.000 -0.174 0.000 0.815 119 A HN 0.242 nan 8.150 nan 0.000 0.449 120 Y N -0.543 119.781 120.300 0.040 0.000 2.583 120 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 120 Y C 2.326 178.264 175.900 0.064 0.000 1.157 120 Y CA 0.740 58.869 58.100 0.048 0.000 1.315 120 Y CB -0.081 38.393 38.460 0.024 0.000 1.021 120 Y HN 0.257 nan 8.280 nan 0.000 0.536 121 R N 0.054 120.652 120.500 0.162 0.000 2.280 121 R HA -0.101 4.239 4.340 -0.000 0.000 0.207 121 R C 1.554 177.943 176.300 0.149 0.000 1.043 121 R CA 0.725 56.912 56.100 0.145 0.000 1.006 121 R CB -0.094 30.265 30.300 0.097 0.000 0.885 121 R HN 0.510 nan 8.270 nan 0.000 0.467 122 E N 0.402 120.661 120.200 0.099 0.000 2.150 122 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 122 E C 1.741 178.439 176.600 0.163 0.000 0.985 122 E CA 0.595 57.047 56.400 0.086 0.000 0.814 122 E CB 0.147 29.858 29.700 0.018 0.000 0.752 122 E HN 0.147 nan 8.360 nan 0.000 0.466 123 L N 0.821 122.155 121.223 0.186 0.000 2.005 123 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 123 L C 2.736 179.793 176.870 0.311 0.000 1.072 123 L CA 2.226 57.205 54.840 0.232 0.000 0.744 123 L CB -1.439 40.776 42.059 0.260 0.000 0.895 123 L HN 0.310 nan 8.230 nan 0.000 0.433 124 T N -4.194 110.556 114.554 0.327 0.000 2.788 124 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 124 T C 1.841 176.697 174.700 0.260 0.000 1.044 124 T CA 1.523 63.846 62.100 0.372 0.000 1.139 124 T CB -0.660 68.368 68.868 0.266 0.000 0.867 124 T HN 0.389 nan 8.240 nan 0.000 0.454 125 H N 1.321 120.471 119.070 0.133 0.000 2.353 125 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 125 H C 2.395 177.782 175.328 0.099 0.000 1.090 125 H CA 1.938 58.033 56.048 0.078 0.000 1.327 125 H CB -0.170 29.624 29.762 0.053 0.000 1.383 125 H HN 0.416 nan 8.280 nan 0.000 0.508 126 E N -0.407 119.957 120.200 0.273 0.000 2.150 126 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 126 E C 1.879 178.607 176.600 0.214 0.000 0.985 126 E CA 1.065 57.590 56.400 0.208 0.000 0.814 126 E CB -0.505 29.305 29.700 0.183 0.000 0.752 126 E HN 0.598 nan 8.360 nan 0.000 0.466 127 W N 0.813 122.129 121.300 0.026 0.000 2.378 127 W HA -0.068 4.592 4.660 -0.000 0.000 0.313 127 W C 1.877 178.342 176.519 -0.089 0.000 1.197 127 W CA 1.537 58.873 57.345 -0.015 0.000 1.304 127 W CB -0.865 28.619 29.460 0.040 0.000 1.148 127 W HN 0.125 nan 8.180 nan 0.000 0.494 128 M N -0.030 119.564 119.600 -0.011 0.000 2.159 128 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 128 M C 2.326 178.541 176.300 -0.141 0.000 1.063 128 M CA 1.803 56.981 55.300 -0.203 0.000 1.110 128 M CB -0.697 31.756 32.600 -0.244 0.000 1.374 128 M HN -0.074 nan 8.290 nan 0.000 0.411 129 R N 0.527 120.970 120.500 -0.095 0.000 2.075 129 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 129 R C 2.192 178.478 176.300 -0.023 0.000 1.126 129 R CA 1.326 57.387 56.100 -0.064 0.000 0.963 129 R CB -0.012 30.275 30.300 -0.022 0.000 0.858 129 R HN 0.350 nan 8.270 nan 0.000 0.435 130 R N -0.260 120.253 120.500 0.022 0.000 2.115 130 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 130 R C 2.324 178.649 176.300 0.042 0.000 1.111 130 R CA 1.289 57.409 56.100 0.033 0.000 0.976 130 R CB -0.196 30.164 30.300 0.101 0.000 0.870 130 R HN 0.185 nan 8.270 nan 0.000 0.445 131 S N 0.996 116.669 115.700 -0.045 0.000 2.356 131 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 131 S C 1.882 176.508 174.600 0.044 0.000 1.032 131 S CA 1.116 59.197 58.200 -0.199 0.000 1.005 131 S CB -0.164 62.707 63.200 -0.548 0.000 0.867 131 S HN 0.343 nan 8.310 nan 0.000 0.449 132 R N 0.586 121.086 120.500 0.001 0.000 2.120 132 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 132 R C 2.198 178.532 176.300 0.056 0.000 1.123 132 R CA 1.052 57.178 56.100 0.044 0.000 0.975 132 R CB -0.739 29.558 30.300 -0.005 0.000 0.866 132 R HN 0.272 nan 8.270 nan 0.000 0.446 133 V N 0.463 120.368 119.914 -0.016 0.000 2.233 133 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 133 V C 1.815 177.868 176.094 -0.069 0.000 1.050 133 V CA 2.144 64.387 62.300 -0.095 0.000 1.010 133 V CB -0.680 31.005 31.823 -0.231 0.000 0.637 133 V HN 0.385 nan 8.190 nan 0.000 0.444 134 H N -1.119 118.031 119.070 0.132 0.000 2.456 134 H HA -0.111 4.445 4.556 0.000 0.000 0.296 134 H C 1.936 177.421 175.328 0.262 0.000 1.079 134 H CA 1.170 57.333 56.048 0.191 0.000 1.322 134 H CB -0.096 29.813 29.762 0.246 0.000 1.388 134 H HN 0.198 nan 8.280 nan 0.000 0.538 135 L N 0.741 122.185 121.223 0.368 0.000 2.109 135 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 135 L C 1.658 178.747 176.870 0.366 0.000 1.086 135 L CA 1.568 56.649 54.840 0.401 0.000 0.760 135 L CB -0.443 41.809 42.059 0.323 0.000 0.910 135 L HN 0.316 nan 8.230 nan 0.000 0.437 136 E N -0.774 119.554 120.200 0.213 0.000 2.516 136 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 136 E C 1.520 178.150 176.600 0.050 0.000 1.069 136 E CA 0.164 56.646 56.400 0.136 0.000 0.876 136 E CB 0.031 29.774 29.700 0.071 0.000 0.843 136 E HN 0.439 nan 8.360 nan 0.000 0.530 137 K N -0.402 120.019 120.400 0.036 0.000 2.486 137 K HA -0.038 4.282 4.320 -0.000 0.000 0.194 137 K C 0.730 177.046 176.600 -0.473 0.000 1.033 137 K CA 0.743 56.920 56.287 -0.183 0.000 1.004 137 K CB 0.202 32.590 32.500 -0.185 0.000 0.798 137 K HN 0.236 nan 8.250 nan 0.000 0.495 138 H N -2.533 116.456 119.070 -0.135 0.000 3.436 138 H HA 0.219 4.775 4.556 -0.000 0.000 0.244 138 H C -0.487 174.432 175.328 -0.683 0.000 1.009 138 H CA -0.212 55.567 56.048 -0.449 0.000 1.129 138 H CB 0.643 30.004 29.762 -0.669 0.000 1.473 138 H HN -0.112 nan 8.280 nan 0.000 0.510 139 F N 1.260 121.293 119.950 0.138 0.000 2.593 139 F HA 0.270 4.797 4.527 -0.000 0.000 0.320 139 F C -0.136 175.694 175.800 0.049 0.000 1.060 139 F CA -1.767 56.282 58.000 0.081 0.000 0.940 139 F CB 1.150 40.195 39.000 0.075 0.000 1.268 139 F HN 0.012 nan 8.300 nan 0.000 0.475 140 D N 0.924 121.459 120.400 0.225 0.000 2.368 140 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 140 D C -2.205 174.165 176.300 0.116 0.000 1.169 140 D CA -1.137 52.937 54.000 0.124 0.000 0.906 140 D CB 0.368 41.222 40.800 0.091 0.000 1.187 140 D HN 0.144 nan 8.370 nan 0.000 0.435 141 P HA -0.143 nan 4.420 nan 0.000 0.216 141 P C 1.533 178.857 177.300 0.039 0.000 1.157 141 P CA 2.107 65.238 63.100 0.051 0.000 0.880 141 P CB -0.110 31.608 31.700 0.031 0.000 0.791 142 G N -0.782 108.037 108.800 0.033 0.000 2.433 142 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 142 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 142 G C 1.625 176.529 174.900 0.007 0.000 1.186 142 G CA 1.956 47.065 45.100 0.015 0.000 0.779 142 G HN 0.376 nan 8.290 nan 0.000 0.543 143 T N -0.497 114.069 114.554 0.021 0.000 2.788 143 T HA 0.151 4.501 4.350 -0.000 0.000 0.268 143 T C 2.554 177.224 174.700 -0.049 0.000 1.044 143 T CA 1.825 63.911 62.100 -0.023 0.000 1.139 143 T CB -0.423 68.440 68.868 -0.008 0.000 0.867 143 T HN 0.380 nan 8.240 nan 0.000 0.454 144 A N 1.828 124.668 122.820 0.033 0.000 1.940 144 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 144 A C 2.528 180.116 177.584 0.006 0.000 1.176 144 A CA 1.798 53.868 52.037 0.055 0.000 0.631 144 A CB -0.808 18.270 19.000 0.130 0.000 0.814 144 A HN 0.597 nan 8.150 nan 0.000 0.446 145 R N -0.542 119.953 120.500 -0.008 0.000 2.062 145 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 145 R C 2.351 178.621 176.300 -0.051 0.000 1.128 145 R CA 1.578 57.659 56.100 -0.032 0.000 0.960 145 R CB -0.298 29.983 30.300 -0.031 0.000 0.855 145 R HN 0.690 nan 8.270 nan 0.000 0.432 146 Q N 0.250 120.017 119.800 -0.055 0.000 2.084 146 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 146 Q C 2.095 178.043 176.000 -0.088 0.000 0.978 146 Q CA 1.298 57.059 55.803 -0.070 0.000 0.844 146 Q CB -0.159 28.538 28.738 -0.069 0.000 0.898 146 Q HN 0.236 nan 8.270 nan 0.000 0.426 147 L N 1.346 122.503 121.223 -0.109 0.000 2.083 147 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 147 L C 1.708 178.538 176.870 -0.068 0.000 1.083 147 L CA 1.986 56.747 54.840 -0.133 0.000 0.752 147 L CB -0.573 41.348 42.059 -0.230 0.000 0.899 147 L HN 0.117 nan 8.230 nan 0.000 0.433 148 D N -0.634 119.747 120.400 -0.032 0.000 2.144 148 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 148 D C 2.112 178.384 176.300 -0.046 0.000 0.984 148 D CA 1.315 55.315 54.000 -0.000 0.000 0.834 148 D CB 0.077 40.862 40.800 -0.026 0.000 0.955 148 D HN 0.440 nan 8.370 nan 0.000 0.465 149 A N -0.163 122.613 122.820 -0.074 0.000 1.969 149 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 149 A C 2.100 179.631 177.584 -0.088 0.000 1.169 149 A CA 1.010 52.992 52.037 -0.092 0.000 0.635 149 A CB -0.636 18.309 19.000 -0.092 0.000 0.810 149 A HN 0.356 nan 8.150 nan 0.000 0.445 150 L N 0.031 121.205 121.223 -0.082 0.000 2.027 150 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 150 L C 2.198 179.027 176.870 -0.068 0.000 1.074 150 L CA 1.642 56.431 54.840 -0.085 0.000 0.745 150 L CB -0.456 41.549 42.059 -0.090 0.000 0.898 150 L HN 0.414 nan 8.230 nan 0.000 0.433 151 I N -0.352 120.190 120.570 -0.046 0.000 2.194 151 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 151 I C 2.499 178.610 176.117 -0.010 0.000 1.093 151 I CA 1.590 62.877 61.300 -0.022 0.000 1.355 151 I CB -0.298 37.710 38.000 0.014 0.000 1.046 151 I HN 0.386 nan 8.210 nan 0.000 0.413 152 E N 1.232 121.419 120.200 -0.021 0.000 2.038 152 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 152 E C 2.162 178.735 176.600 -0.046 0.000 1.000 152 E CA 1.845 58.228 56.400 -0.028 0.000 0.803 152 E CB -0.525 29.126 29.700 -0.083 0.000 0.750 152 E HN 0.418 nan 8.360 nan 0.000 0.448 153 G N 0.294 109.032 108.800 -0.103 0.000 2.402 153 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 153 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 153 G C 1.605 176.382 174.900 -0.206 0.000 1.162 153 G CA 0.807 45.784 45.100 -0.204 0.000 0.777 153 G HN 0.270 nan 8.290 nan 0.000 0.539 154 L N 0.442 121.615 121.223 -0.083 0.000 2.056 154 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 154 L C 3.200 180.100 176.870 0.049 0.000 1.078 154 L CA 1.498 56.368 54.840 0.049 0.000 0.749 154 L CB -0.723 41.388 42.059 0.086 0.000 0.901 154 L HN 0.171 nan 8.230 nan 0.000 0.433 155 T N 0.279 114.837 114.554 0.007 0.000 2.708 155 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 155 T C 1.895 176.611 174.700 0.027 0.000 1.037 155 T CA 1.090 63.189 62.100 -0.001 0.000 1.146 155 T CB -0.223 68.661 68.868 0.026 0.000 0.865 155 T HN 0.140 nan 8.240 nan 0.000 0.435 156 L N 0.901 122.158 121.223 0.057 0.000 2.017 156 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 156 L C 2.198 179.180 176.870 0.187 0.000 1.073 156 L CA 2.066 56.974 54.840 0.113 0.000 0.745 156 L CB -1.026 41.106 42.059 0.121 0.000 0.894 156 L HN 0.505 nan 8.230 nan 0.000 0.432 157 H N -0.948 118.134 119.070 0.021 0.000 2.457 157 H HA -0.070 4.486 4.556 -0.000 0.000 0.294 157 H C 2.247 177.557 175.328 -0.030 0.000 1.064 157 H CA 0.626 56.687 56.048 0.023 0.000 1.330 157 H CB 0.473 30.279 29.762 0.073 0.000 1.395 157 H HN 0.365 nan 8.280 nan 0.000 0.541 158 R N 0.395 120.902 120.500 0.012 0.000 2.062 158 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 158 R C 2.609 178.845 176.300 -0.106 0.000 1.125 158 R CA 0.778 56.767 56.100 -0.184 0.000 0.966 158 R CB -0.122 29.937 30.300 -0.402 0.000 0.861 158 R HN 0.178 nan 8.270 nan 0.000 0.433 159 A N 1.344 124.133 122.820 -0.052 0.000 1.908 159 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 159 A C 1.821 179.399 177.584 -0.010 0.000 1.181 159 A CA 1.211 53.233 52.037 -0.024 0.000 0.627 159 A CB -0.383 18.625 19.000 0.012 0.000 0.818 159 A HN 0.194 nan 8.150 nan 0.000 0.445 160 L N -0.377 120.850 121.223 0.006 0.000 2.728 160 L HA 0.340 4.680 4.340 -0.000 0.000 0.235 160 L C 0.769 177.625 176.870 -0.024 0.000 1.197 160 L CA -0.300 54.539 54.840 -0.001 0.000 0.992 160 L CB -0.335 41.734 42.059 0.016 0.000 1.263 160 L HN 0.366 nan 8.230 nan 0.000 0.484 161 A N 0.045 122.845 122.820 -0.034 0.000 2.293 161 A HA 0.432 4.752 4.320 -0.000 0.000 0.302 161 A C 1.055 178.618 177.584 -0.035 0.000 1.119 161 A CA -0.442 51.569 52.037 -0.043 0.000 0.823 161 A CB 1.041 20.011 19.000 -0.049 0.000 1.097 161 A HN 0.246 nan 8.150 nan 0.000 0.491 162 R N 0.065 120.547 120.500 -0.031 0.000 2.140 162 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 162 R C -0.333 175.954 176.300 -0.021 0.000 1.059 162 R CA 1.572 57.659 56.100 -0.023 0.000 1.000 162 R CB 0.130 30.419 30.300 -0.019 0.000 0.910 162 R HN 0.785 nan 8.270 nan 0.000 0.455 163 E N 2.022 122.210 120.200 -0.021 0.000 2.731 163 E HA 0.242 4.592 4.350 -0.000 0.000 0.248 163 E C -2.463 174.125 176.600 -0.020 0.000 1.084 163 E CA -1.857 54.534 56.400 -0.015 0.000 0.776 163 E CB 1.602 31.300 29.700 -0.003 0.000 1.404 163 E HN 0.243 nan 8.360 nan 0.000 0.395 164 P HA -0.059 nan 4.420 nan 0.000 0.268 164 P C -0.097 177.152 177.300 -0.084 0.000 1.205 164 P CA 0.028 63.058 63.100 -0.118 0.000 0.771 164 P CB 0.565 32.156 31.700 -0.182 0.000 0.858 165 H N 0.457 119.520 119.070 -0.011 0.000 2.730 165 H HA 0.335 4.891 4.556 0.000 0.000 0.376 165 H C 0.379 175.735 175.328 0.047 0.000 1.299 165 H CA -0.633 55.425 56.048 0.017 0.000 1.447 165 H CB 0.118 29.896 29.762 0.027 0.000 1.493 165 H HN 0.533 nan 8.280 nan 0.000 0.619 166 G N -0.069 108.910 108.800 0.298 0.000 2.535 166 G HA2 0.157 4.117 3.960 -0.000 0.000 0.303 166 G HA3 0.157 4.117 3.960 -0.000 0.000 0.303 166 G C 0.841 175.986 174.900 0.409 0.000 1.237 166 G CA -0.772 44.500 45.100 0.287 0.000 0.986 166 G HN 0.763 nan 8.290 nan 0.000 0.494 167 R N -0.461 120.187 120.500 0.246 0.000 2.096 167 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 167 R C 2.671 179.001 176.300 0.049 0.000 1.127 167 R CA 1.633 57.737 56.100 0.006 0.000 0.968 167 R CB -0.450 29.695 30.300 -0.259 0.000 0.861 167 R HN 0.513 nan 8.270 nan 0.000 0.440 168 A N 1.612 124.462 122.820 0.050 0.000 1.908 168 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 168 A C 2.120 179.719 177.584 0.026 0.000 1.181 168 A CA 1.164 53.216 52.037 0.026 0.000 0.627 168 A CB -0.673 18.340 19.000 0.022 0.000 0.818 168 A HN 0.390 nan 8.150 nan 0.000 0.445 169 L N -0.121 121.129 121.223 0.046 0.000 2.093 169 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 169 L C 2.298 179.133 176.870 -0.058 0.000 1.085 169 L CA 2.735 57.555 54.840 -0.033 0.000 0.755 169 L CB -1.564 40.441 42.059 -0.090 0.000 0.904 169 L HN 0.411 nan 8.230 nan 0.000 0.435 170 T N 0.614 115.215 114.554 0.079 0.000 2.737 170 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 170 T C 1.880 176.601 174.700 0.035 0.000 1.038 170 T CA 1.447 63.622 62.100 0.125 0.000 1.144 170 T CB -0.244 68.850 68.868 0.375 0.000 0.866 170 T HN 0.206 nan 8.240 nan 0.000 0.434 171 L N 1.231 122.466 121.223 0.020 0.000 2.083 171 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 171 L C 2.429 179.288 176.870 -0.018 0.000 1.083 171 L CA 1.760 56.594 54.840 -0.009 0.000 0.752 171 L CB -0.552 41.497 42.059 -0.016 0.000 0.899 171 L HN 0.281 nan 8.230 nan 0.000 0.433 172 E N -0.894 119.293 120.200 -0.022 0.000 2.072 172 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 172 E C 2.125 178.699 176.600 -0.042 0.000 0.985 172 E CA 1.042 57.425 56.400 -0.029 0.000 0.801 172 E CB -0.117 29.564 29.700 -0.031 0.000 0.750 172 E HN 0.573 nan 8.360 nan 0.000 0.452 173 A N 1.016 123.802 122.820 -0.057 0.000 1.902 173 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 173 A C 2.140 179.681 177.584 -0.071 0.000 1.181 173 A CA 1.324 53.320 52.037 -0.069 0.000 0.623 173 A CB -0.624 18.324 19.000 -0.087 0.000 0.818 173 A HN 0.313 nan 8.150 nan 0.000 0.443 174 I N -0.260 120.271 120.570 -0.065 0.000 2.179 174 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 174 I C 2.993 179.059 176.117 -0.086 0.000 1.088 174 I CA 1.102 62.349 61.300 -0.088 0.000 1.357 174 I CB -0.361 37.598 38.000 -0.069 0.000 1.051 174 I HN 0.357 nan 8.210 nan 0.000 0.409 175 A N 0.736 123.529 122.820 -0.046 0.000 1.908 175 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 175 A C 2.379 179.943 177.584 -0.033 0.000 1.181 175 A CA 1.756 53.779 52.037 -0.024 0.000 0.627 175 A CB -0.594 18.401 19.000 -0.008 0.000 0.818 175 A HN 0.299 nan 8.150 nan 0.000 0.445 176 R N -1.273 119.202 120.500 -0.042 0.000 2.073 176 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 176 R C 2.011 178.278 176.300 -0.055 0.000 1.134 176 R CA 1.513 57.588 56.100 -0.041 0.000 0.952 176 R CB -0.469 29.807 30.300 -0.041 0.000 0.850 176 R HN 0.507 nan 8.270 nan 0.000 0.433 177 I N 0.756 121.277 120.570 -0.081 0.000 2.361 177 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 177 I C 1.547 177.588 176.117 -0.127 0.000 1.133 177 I CA 1.562 62.800 61.300 -0.103 0.000 1.413 177 I CB -0.113 37.810 38.000 -0.127 0.000 1.073 177 I HN 0.240 nan 8.210 nan 0.000 0.424 178 T N -3.051 111.412 114.554 -0.152 0.000 3.278 178 T HA 0.174 4.524 4.350 -0.000 0.000 0.251 178 T C 0.636 175.334 174.700 -0.004 0.000 1.039 178 T CA -0.276 61.730 62.100 -0.156 0.000 0.935 178 T CB -0.972 67.713 68.868 -0.306 0.000 1.034 178 T HN 0.082 nan 8.240 nan 0.000 0.575 179 T N 3.263 117.811 114.554 -0.010 0.000 2.799 179 T HA 0.477 4.827 4.350 -0.000 0.000 0.286 179 T C 0.528 175.239 174.700 0.019 0.000 0.973 179 T CA -0.480 61.630 62.100 0.016 0.000 1.035 179 T CB 1.221 70.091 68.868 0.003 0.000 0.932 179 T HN 0.477 nan 8.240 nan 0.000 0.469 180 T N 0.407 114.982 114.554 0.034 0.000 3.732 180 T HA 0.385 4.735 4.350 -0.000 0.000 0.234 180 T C -0.642 174.073 174.700 0.025 0.000 1.146 180 T CA -0.855 61.263 62.100 0.030 0.000 1.454 180 T CB 0.114 69.010 68.868 0.045 0.000 0.910 180 T HN 0.596 nan 8.240 nan 0.000 0.640 181 D N 0.000 120.411 120.400 0.018 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 54.009 54.000 0.014 0.000 0.868 181 D CB 0.000 40.809 40.800 0.016 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683