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 1ucc_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDSFWFVQQW PPAVcSFQKS GScPGSGLRT FTIHGLWPQQ SGTSLTNcPG DATA SEQUENCE SPFDITKISH LQSQLNTLWP NVLRANNQQF WSHEWTKHGT cSESTFNQAA DATA SEQUENCE YFKLAVDMRN NYDIIGALRP HAAGPNGRTK SRQAIKGFLK AKFGKFPGLR DATA SEQUENCE cRTDPQTKVS YLVQVVAcFA QDGSTLIDcT RDTcGANFIF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.753 175.800 -0.078 0.000 0.967 1 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 1 F CB 0.000 38.867 39.000 -0.223 0.000 1.145 2 D N -0.124 120.319 120.400 0.070 0.000 2.469 2 D HA 0.427 5.065 4.640 -0.002 0.000 0.213 2 D C -0.046 176.351 176.300 0.161 0.000 1.135 2 D CA 0.583 54.609 54.000 0.044 0.000 0.834 2 D CB 0.666 41.482 40.800 0.027 0.000 1.009 2 D HN 0.907 nan 8.370 nan 0.000 0.507 3 S N -1.879 113.946 115.700 0.208 0.000 2.663 3 S HA 0.620 5.089 4.470 -0.002 0.000 0.264 3 S C -1.599 173.031 174.600 0.050 0.000 1.112 3 S CA -1.190 57.157 58.200 0.245 0.000 0.823 3 S CB 0.503 63.854 63.200 0.251 0.000 1.111 3 S HN -0.018 nan 8.310 nan 0.000 0.476 4 F N -0.237 119.888 119.950 0.291 0.000 2.588 4 F HA 0.722 5.248 4.527 -0.001 0.000 0.314 4 F C -1.263 174.781 175.800 0.408 0.000 1.069 4 F CA -0.413 57.730 58.000 0.239 0.000 0.931 4 F CB 1.647 40.704 39.000 0.095 0.000 1.260 4 F HN 0.619 nan 8.300 nan 0.000 0.465 5 W N 3.525 124.954 121.300 0.215 0.000 2.361 5 W HA 0.391 5.051 4.660 -0.001 0.000 0.314 5 W C -1.146 175.301 176.519 -0.120 0.000 1.041 5 W CA -1.441 55.915 57.345 0.019 0.000 1.241 5 W CB 1.222 30.654 29.460 -0.047 0.000 1.279 5 W HN 0.170 nan 8.180 nan 0.000 0.436 6 F N 5.567 125.445 119.950 -0.119 0.000 2.350 6 F HA 0.568 5.094 4.527 -0.002 0.000 0.365 6 F C -0.602 174.917 175.800 -0.469 0.000 1.122 6 F CA -1.365 56.436 58.000 -0.331 0.000 1.139 6 F CB 0.423 39.276 39.000 -0.245 0.000 1.220 6 F HN -0.088 nan 8.300 nan 0.000 0.499 7 V N 6.775 126.085 119.914 -1.007 0.000 2.370 7 V HA 0.381 4.500 4.120 -0.002 0.000 0.279 7 V C -0.292 175.299 176.094 -0.837 0.000 1.029 7 V CA -0.649 61.097 62.300 -0.924 0.000 0.870 7 V CB 1.201 32.366 31.823 -1.096 0.000 0.984 7 V HN 0.660 nan 8.190 nan 0.000 0.451 8 Q N 3.882 123.329 119.800 -0.589 0.000 2.306 8 Q HA 0.574 4.913 4.340 -0.002 0.000 0.265 8 Q C -0.689 175.387 176.000 0.126 0.000 1.022 8 Q CA -0.697 54.947 55.803 -0.264 0.000 0.853 8 Q CB 2.683 31.299 28.738 -0.205 0.000 1.327 8 Q HN 0.867 nan 8.270 nan 0.000 0.449 9 Q N 0.851 120.793 119.800 0.235 0.000 2.348 9 Q HA 0.370 4.709 4.340 -0.002 0.000 0.271 9 Q C -1.195 174.906 176.000 0.169 0.000 1.067 9 Q CA -0.836 55.112 55.803 0.241 0.000 0.839 9 Q CB 2.017 30.837 28.738 0.136 0.000 1.354 9 Q HN 0.738 nan 8.270 nan 0.000 0.447 10 W N 4.421 125.581 121.300 -0.234 0.000 2.316 10 W HA 0.253 4.912 4.660 -0.002 0.000 0.339 10 W C -2.438 173.971 176.519 -0.183 0.000 1.002 10 W CA -2.408 54.628 57.345 -0.516 0.000 1.465 10 W CB 1.121 30.320 29.460 -0.434 0.000 1.300 10 W HN 0.670 nan 8.180 nan 0.000 0.378 11 P HA -0.251 nan 4.420 nan 0.000 0.217 11 P C -1.490 175.541 177.300 -0.447 0.000 1.162 11 P CA 2.819 65.702 63.100 -0.362 0.000 0.901 11 P CB -0.756 30.756 31.700 -0.313 0.000 0.793 12 P HA -0.165 nan 4.420 nan 0.000 0.215 12 P C 1.440 178.544 177.300 -0.327 0.000 1.153 12 P CA 2.163 64.934 63.100 -0.548 0.000 0.853 12 P CB -0.653 30.621 31.700 -0.711 0.000 0.788 13 A N -0.766 121.890 122.820 -0.273 0.000 1.897 13 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 13 A C 2.312 179.982 177.584 0.145 0.000 1.181 13 A CA 1.529 53.598 52.037 0.053 0.000 0.620 13 A CB -1.653 17.601 19.000 0.422 0.000 0.821 13 A HN 0.000 nan 8.150 nan 0.000 0.443 14 V N -0.821 119.145 119.914 0.088 0.000 2.287 14 V HA -0.335 3.784 4.120 -0.002 0.000 0.248 14 V C 2.543 178.700 176.094 0.105 0.000 1.053 14 V CA 2.156 64.528 62.300 0.119 0.000 1.027 14 V CB -1.062 30.761 31.823 0.000 0.000 0.646 14 V HN 0.686 nan 8.190 nan 0.000 0.447 15 c N 0.662 119.245 118.600 -0.029 0.000 2.456 15 c HA -0.046 4.523 4.570 -0.002 0.000 0.279 15 c C 3.135 177.174 174.090 -0.086 0.000 1.427 15 c CA 0.890 57.183 56.329 -0.060 0.000 1.778 15 c CB -1.231 41.211 42.510 -0.112 0.000 1.842 15 c HN 0.788 nan 8.230 nan 0.000 0.531 16 S N 0.265 115.872 115.700 -0.155 0.000 2.442 16 S HA -0.084 4.385 4.470 -0.002 0.000 0.236 16 S C 1.222 175.574 174.600 -0.413 0.000 1.007 16 S CA 1.196 59.193 58.200 -0.338 0.000 0.965 16 S CB -0.751 62.118 63.200 -0.552 0.000 0.773 16 S HN 0.588 nan 8.310 nan 0.000 0.504 17 F N 1.422 121.291 119.950 -0.135 0.000 2.797 17 F HA 0.327 4.853 4.527 -0.001 0.000 0.302 17 F C 1.179 176.935 175.800 -0.074 0.000 1.130 17 F CA -0.012 57.929 58.000 -0.098 0.000 1.387 17 F CB 0.002 38.959 39.000 -0.072 0.000 1.107 17 F HN 0.131 nan 8.300 nan 0.000 0.577 18 Q N 1.493 121.317 119.800 0.040 0.000 2.571 18 Q HA 0.115 4.454 4.340 -0.002 0.000 0.222 18 Q C 0.781 176.762 176.000 -0.031 0.000 1.167 18 Q CA -0.075 55.731 55.803 0.005 0.000 0.966 18 Q CB 0.737 29.463 28.738 -0.019 0.000 1.274 18 Q HN 0.204 nan 8.270 nan 0.000 0.552 19 K N 0.276 120.662 120.400 -0.024 0.000 2.555 19 K HA 0.022 4.341 4.320 -0.002 0.000 0.193 19 K C 0.533 177.114 176.600 -0.032 0.000 1.032 19 K CA 0.189 56.453 56.287 -0.038 0.000 1.004 19 K CB 0.196 32.679 32.500 -0.028 0.000 0.804 19 K HN 0.478 nan 8.250 nan 0.000 0.496 20 S N -1.407 114.277 115.700 -0.027 0.000 2.533 20 S HA 0.671 5.140 4.470 -0.002 0.000 0.271 20 S C 0.001 174.583 174.600 -0.029 0.000 1.143 20 S CA -0.245 57.939 58.200 -0.026 0.000 0.891 20 S CB 2.414 65.603 63.200 -0.019 0.000 1.105 20 S HN 0.373 nan 8.310 nan 0.000 0.468 21 G N 1.647 110.428 108.800 -0.031 0.000 2.757 21 G HA2 0.180 4.139 3.960 -0.002 0.000 0.638 21 G HA3 0.180 4.139 3.960 -0.002 0.000 0.638 21 G C -0.177 174.698 174.900 -0.041 0.000 1.344 21 G CA -0.391 44.689 45.100 -0.034 0.000 0.855 21 G HN 2.193 nan 8.290 nan 0.000 0.537 22 S N -1.965 113.709 115.700 -0.043 0.000 2.617 22 S HA 0.631 5.100 4.470 -0.002 0.000 0.269 22 S C 0.157 174.722 174.600 -0.058 0.000 1.292 22 S CA 0.123 58.294 58.200 -0.049 0.000 1.010 22 S CB 1.931 65.103 63.200 -0.046 0.000 0.944 22 S HN 2.179 nan 8.310 nan 0.000 0.536 23 c N 3.471 122.032 118.600 -0.065 0.000 3.102 23 c HA 0.473 5.042 4.570 -0.002 0.000 0.363 23 c C -2.039 172.002 174.090 -0.081 0.000 1.048 23 c CA -1.106 55.177 56.329 -0.077 0.000 1.330 23 c CB 0.283 42.745 42.510 -0.078 0.000 1.771 23 c HN 0.811 nan 8.230 nan 0.000 0.526 24 P HA -0.091 nan 4.420 nan 0.000 0.217 24 P C 1.547 178.800 177.300 -0.079 0.000 1.151 24 P CA 2.064 65.124 63.100 -0.068 0.000 0.849 24 P CB 0.183 31.847 31.700 -0.060 0.000 0.787 25 G N -1.082 107.659 108.800 -0.098 0.000 2.498 25 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.219 25 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.219 25 G C 1.574 176.373 174.900 -0.168 0.000 1.119 25 G CA 0.620 45.644 45.100 -0.127 0.000 0.766 25 G HN 0.205 nan 8.290 nan 0.000 0.552 26 S N 0.222 115.837 115.700 -0.143 0.000 2.419 26 S HA -0.060 4.409 4.470 -0.002 0.000 0.235 26 S C 2.167 176.677 174.600 -0.151 0.000 1.019 26 S CA 1.112 59.220 58.200 -0.152 0.000 0.982 26 S CB -0.120 63.011 63.200 -0.114 0.000 0.789 26 S HN 0.527 nan 8.310 nan 0.000 0.490 27 G N 0.036 108.762 108.800 -0.123 0.000 3.233 27 G HA2 0.400 4.359 3.960 -0.002 0.000 0.234 27 G HA3 0.400 4.359 3.960 -0.002 0.000 0.234 27 G C 0.098 174.935 174.900 -0.104 0.000 1.137 27 G CA -0.320 44.719 45.100 -0.101 0.000 0.763 27 G HN 0.295 nan 8.290 nan 0.000 0.549 28 L N 0.304 121.437 121.223 -0.150 0.000 2.343 28 L HA 0.564 4.903 4.340 -0.002 0.000 0.275 28 L C 0.607 177.340 176.870 -0.228 0.000 1.056 28 L CA -0.936 53.824 54.840 -0.134 0.000 0.804 28 L CB 1.682 43.675 42.059 -0.110 0.000 1.203 28 L HN -0.098 nan 8.230 nan 0.000 0.440 29 R N 0.840 121.280 120.500 -0.101 0.000 2.690 29 R HA 0.283 4.621 4.340 -0.002 0.000 0.419 29 R C -0.434 176.017 176.300 0.251 0.000 1.090 29 R CA -0.072 56.006 56.100 -0.036 0.000 1.064 29 R CB 0.946 31.277 30.300 0.051 0.000 1.391 29 R HN 0.640 nan 8.270 nan 0.000 0.586 30 T N -0.956 113.749 114.554 0.252 0.000 2.864 30 T HA 0.520 4.869 4.350 -0.002 0.000 0.299 30 T C -1.149 173.822 174.700 0.452 0.000 1.166 30 T CA -0.461 61.907 62.100 0.447 0.000 1.007 30 T CB 0.945 69.988 68.868 0.291 0.000 1.219 30 T HN -0.024 nan 8.240 nan 0.000 0.506 31 F N 2.847 123.057 119.950 0.433 0.000 2.484 31 F HA 0.438 4.964 4.527 -0.002 0.000 0.360 31 F C 1.524 177.441 175.800 0.196 0.000 1.101 31 F CA 0.242 58.450 58.000 0.347 0.000 1.251 31 F CB 1.171 40.310 39.000 0.231 0.000 1.132 31 F HN 0.606 nan 8.300 nan 0.000 0.570 32 T N 1.297 116.027 114.554 0.293 0.000 2.926 32 T HA 0.670 5.019 4.350 -0.002 0.000 0.289 32 T C -0.267 174.473 174.700 0.068 0.000 1.054 32 T CA -0.983 61.231 62.100 0.190 0.000 1.015 32 T CB 1.295 70.278 68.868 0.191 0.000 1.167 32 T HN 0.335 nan 8.240 nan 0.000 0.526 33 I N 1.594 122.122 120.570 -0.071 0.000 2.496 33 I HA 0.169 4.338 4.170 -0.002 0.000 0.285 33 I C 1.521 177.429 176.117 -0.350 0.000 1.080 33 I CA -0.313 60.718 61.300 -0.448 0.000 1.404 33 I CB 0.695 38.155 38.000 -0.900 0.000 1.403 33 I HN 0.889 nan 8.210 nan 0.000 0.539 34 H N 4.790 123.637 119.070 -0.371 0.000 2.379 34 H HA 0.345 4.900 4.556 -0.002 0.000 0.308 34 H C 0.730 176.071 175.328 0.022 0.000 1.047 34 H CA 0.412 56.510 56.048 0.084 0.000 1.371 34 H CB 0.862 30.688 29.762 0.107 0.000 1.449 34 H HN 0.694 nan 8.280 nan 0.000 0.564 35 G N 0.267 108.909 108.800 -0.262 0.000 2.451 35 G HA2 0.356 4.315 3.960 -0.002 0.000 0.292 35 G HA3 0.356 4.315 3.960 -0.002 0.000 0.292 35 G C -2.358 172.240 174.900 -0.505 0.000 1.427 35 G CA -0.666 44.337 45.100 -0.162 0.000 0.792 35 G HN 0.217 nan 8.290 nan 0.000 0.498 36 L N 0.755 121.914 121.223 -0.106 0.000 2.353 36 L HA 0.762 5.101 4.340 -0.002 0.000 0.270 36 L C -1.487 175.583 176.870 0.334 0.000 1.003 36 L CA -1.269 53.548 54.840 -0.037 0.000 0.862 36 L CB 0.573 42.485 42.059 -0.244 0.000 1.221 36 L HN 0.501 nan 8.230 nan 0.000 0.430 37 W N 6.185 127.518 121.300 0.055 0.000 2.329 37 W HA 0.494 5.153 4.660 -0.002 0.000 0.312 37 W C -2.361 174.135 176.519 -0.039 0.000 1.054 37 W CA -3.309 53.987 57.345 -0.081 0.000 1.245 37 W CB 0.560 29.825 29.460 -0.326 0.000 1.255 37 W HN 0.402 nan 8.180 nan 0.000 0.436 38 P HA 0.036 nan 4.420 nan 0.000 0.269 38 P C -0.047 177.136 177.300 -0.195 0.000 1.209 38 P CA 0.357 63.211 63.100 -0.409 0.000 0.776 38 P CB 0.880 32.272 31.700 -0.514 0.000 0.876 39 Q N 1.759 121.446 119.800 -0.189 0.000 2.399 39 Q HA 0.564 4.903 4.340 -0.002 0.000 0.276 39 Q C -0.932 175.046 176.000 -0.037 0.000 1.098 39 Q CA -0.671 55.053 55.803 -0.131 0.000 0.827 39 Q CB 2.463 31.119 28.738 -0.136 0.000 1.386 39 Q HN 0.254 nan 8.270 nan 0.000 0.443 40 Q N -0.226 119.545 119.800 -0.049 0.000 2.334 40 Q HA 0.313 4.652 4.340 -0.002 0.000 0.249 40 Q C -1.199 174.786 176.000 -0.025 0.000 0.909 40 Q CA -0.056 55.737 55.803 -0.017 0.000 0.823 40 Q CB 0.924 29.653 28.738 -0.014 0.000 1.353 40 Q HN 0.675 nan 8.270 nan 0.000 0.433 41 S N 2.999 118.696 115.700 -0.005 0.000 3.641 41 S HA -0.128 4.341 4.470 -0.002 0.000 0.346 41 S C 0.847 175.446 174.600 -0.002 0.000 1.074 41 S CA 1.527 59.726 58.200 -0.001 0.000 1.026 41 S CB -1.753 61.442 63.200 -0.009 0.000 0.908 41 S HN 1.865 nan 8.310 nan 0.000 0.479 42 G N -1.003 107.797 108.800 0.000 0.000 2.141 42 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.242 42 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.242 42 G C 0.025 174.884 174.900 -0.068 0.000 0.982 42 G CA 0.618 45.721 45.100 0.003 0.000 0.662 42 G HN 1.312 nan 8.290 nan 0.000 0.527 43 T N -0.426 114.058 114.554 -0.117 0.000 2.903 43 T HA 0.628 4.977 4.350 -0.002 0.000 0.299 43 T C 0.094 174.661 174.700 -0.221 0.000 1.093 43 T CA 0.541 62.539 62.100 -0.170 0.000 1.002 43 T CB 1.543 70.346 68.868 -0.109 0.000 1.127 43 T HN 0.432 nan 8.240 nan 0.000 0.488 44 S N 3.081 118.621 115.700 -0.267 0.000 2.505 44 S HA 0.421 4.890 4.470 -0.002 0.000 0.276 44 S C -0.036 174.470 174.600 -0.156 0.000 1.274 44 S CA -0.552 57.508 58.200 -0.234 0.000 1.053 44 S CB -0.015 63.031 63.200 -0.257 0.000 0.919 44 S HN 0.505 nan 8.310 nan 0.000 0.490 45 L N 4.198 125.351 121.223 -0.117 0.000 2.290 45 L HA 0.431 4.770 4.340 -0.002 0.000 0.284 45 L C 0.744 177.527 176.870 -0.144 0.000 1.078 45 L CA -0.317 54.456 54.840 -0.111 0.000 0.815 45 L CB 0.650 42.661 42.059 -0.079 0.000 1.162 45 L HN 0.703 nan 8.230 nan 0.000 0.435 46 T N -1.001 113.436 114.554 -0.196 0.000 2.896 46 T HA 0.370 4.719 4.350 -0.002 0.000 0.297 46 T C 0.032 174.575 174.700 -0.263 0.000 1.108 46 T CA -0.904 61.013 62.100 -0.304 0.000 1.004 46 T CB 1.685 70.324 68.868 -0.381 0.000 1.159 46 T HN 0.586 nan 8.240 nan 0.000 0.499 47 N N -0.567 117.945 118.700 -0.315 0.000 2.740 47 N HA -0.148 4.591 4.740 -0.002 0.000 0.248 47 N C -0.300 175.096 175.510 -0.190 0.000 1.062 47 N CA 0.499 53.401 53.050 -0.247 0.000 0.704 47 N CB -2.146 36.220 38.487 -0.200 0.000 0.968 47 N HN 0.794 nan 8.380 nan 0.000 0.547 48 c N 0.718 119.195 118.600 -0.205 0.000 2.601 48 c HA 0.306 4.875 4.570 -0.002 0.000 0.409 48 c C -1.333 172.676 174.090 -0.135 0.000 1.293 48 c CA -0.977 55.262 56.329 -0.150 0.000 2.101 48 c CB 0.411 42.834 42.510 -0.145 0.000 2.639 48 c HN 0.258 nan 8.230 nan 0.000 0.592 49 P HA 0.412 nan 4.420 nan 0.000 0.267 49 P C 0.186 177.460 177.300 -0.044 0.000 1.205 49 P CA 0.973 64.041 63.100 -0.054 0.000 0.765 49 P CB 0.463 32.145 31.700 -0.030 0.000 0.828 50 G N 0.925 109.714 108.800 -0.019 0.000 2.554 50 G HA2 0.457 4.416 3.960 -0.002 0.000 0.306 50 G HA3 0.457 4.416 3.960 -0.002 0.000 0.306 50 G C -0.934 174.042 174.900 0.127 0.000 1.320 50 G CA -0.541 44.578 45.100 0.032 0.000 0.800 50 G HN 0.478 nan 8.290 nan 0.000 0.481 51 S N 0.195 116.044 115.700 0.249 0.000 2.576 51 S HA 0.568 5.037 4.470 -0.002 0.000 0.276 51 S C -2.432 172.416 174.600 0.413 0.000 1.339 51 S CA -0.647 57.724 58.200 0.285 0.000 1.039 51 S CB 1.152 64.517 63.200 0.276 0.000 0.902 51 S HN 0.360 nan 8.310 nan 0.000 0.516 52 P HA 0.223 nan 4.420 nan 0.000 0.272 52 P C -0.462 177.027 177.300 0.317 0.000 1.223 52 P CA -0.575 62.701 63.100 0.294 0.000 0.784 52 P CB 0.208 32.007 31.700 0.166 0.000 0.923 53 F N 2.326 122.413 119.950 0.229 0.000 2.578 53 F HA 0.161 4.687 4.527 -0.002 0.000 0.376 53 F C 0.304 176.078 175.800 -0.044 0.000 1.085 53 F CA 0.344 58.364 58.000 0.035 0.000 1.260 53 F CB 0.031 39.133 39.000 0.170 0.000 1.095 53 F HN 0.147 nan 8.300 nan 0.000 0.573 54 D N 6.399 126.278 120.400 -0.870 0.000 2.473 54 D HA 0.114 4.753 4.640 -0.002 0.000 0.253 54 D C 0.718 176.481 176.300 -0.896 0.000 1.233 54 D CA -0.413 53.193 54.000 -0.657 0.000 0.908 54 D CB 0.864 41.451 40.800 -0.356 0.000 1.170 54 D HN 0.550 nan 8.370 nan 0.000 0.558 55 I N 3.343 123.445 120.570 -0.779 0.000 2.335 55 I HA -0.218 3.951 4.170 -0.002 0.000 0.251 55 I C 2.188 178.117 176.117 -0.314 0.000 1.129 55 I CA 2.140 63.126 61.300 -0.524 0.000 1.402 55 I CB -0.218 37.682 38.000 -0.166 0.000 1.069 55 I HN 0.592 nan 8.210 nan 0.000 0.424 56 T N -2.594 111.815 114.554 -0.241 0.000 2.962 56 T HA -0.172 4.177 4.350 -0.002 0.000 0.270 56 T C 1.838 176.460 174.700 -0.130 0.000 1.088 56 T CA 1.165 63.179 62.100 -0.144 0.000 1.127 56 T CB -0.517 68.287 68.868 -0.108 0.000 0.883 56 T HN 0.390 nan 8.240 nan 0.000 0.493 57 K N 1.050 121.328 120.400 -0.203 0.000 2.365 57 K HA 0.208 4.527 4.320 -0.002 0.000 0.199 57 K C 1.641 178.212 176.600 -0.049 0.000 1.045 57 K CA 1.042 57.246 56.287 -0.137 0.000 0.962 57 K CB -0.148 32.229 32.500 -0.205 0.000 0.759 57 K HN 0.694 nan 8.250 nan 0.000 0.469 58 I N -2.541 117.928 120.570 -0.168 0.000 3.833 58 I HA 0.144 4.313 4.170 -0.002 0.000 0.328 58 I C 1.388 177.366 176.117 -0.232 0.000 1.554 58 I CA -0.261 60.891 61.300 -0.246 0.000 1.116 58 I CB 0.636 38.342 38.000 -0.490 0.000 1.182 58 I HN -0.134 nan 8.210 nan 0.000 0.459 59 S N 1.588 117.267 115.700 -0.035 0.000 2.400 59 S HA -0.282 4.187 4.470 -0.002 0.000 0.232 59 S C 2.013 176.620 174.600 0.012 0.000 1.025 59 S CA 1.746 59.937 58.200 -0.014 0.000 0.993 59 S CB -1.022 62.188 63.200 0.016 0.000 0.808 59 S HN 0.781 nan 8.310 nan 0.000 0.478 60 H N 1.296 120.322 119.070 -0.074 0.000 2.546 60 H HA 0.227 4.782 4.556 -0.002 0.000 0.277 60 H C 1.483 176.780 175.328 -0.052 0.000 1.004 60 H CA 0.703 56.721 56.048 -0.050 0.000 1.231 60 H CB -0.534 29.203 29.762 -0.041 0.000 1.382 60 H HN 0.472 nan 8.280 nan 0.000 0.580 61 L N 1.418 122.354 121.223 -0.478 0.000 2.693 61 L HA 0.059 4.398 4.340 -0.002 0.000 0.235 61 L C 2.446 179.165 176.870 -0.252 0.000 1.127 61 L CA 0.065 54.678 54.840 -0.378 0.000 0.914 61 L CB 0.056 41.818 42.059 -0.495 0.000 1.193 61 L HN 0.192 nan 8.230 nan 0.000 0.502 62 Q N -0.231 119.462 119.800 -0.179 0.000 2.152 62 Q HA -0.246 4.093 4.340 -0.002 0.000 0.206 62 Q C 2.148 178.153 176.000 0.008 0.000 0.985 62 Q CA 2.064 57.818 55.803 -0.082 0.000 0.863 62 Q CB -0.421 28.329 28.738 0.020 0.000 0.904 62 Q HN 0.349 nan 8.270 nan 0.000 0.422 63 S N 0.593 116.297 115.700 0.008 0.000 2.355 63 S HA -0.170 4.299 4.470 -0.002 0.000 0.222 63 S C 2.012 176.645 174.600 0.055 0.000 1.031 63 S CA 1.384 59.612 58.200 0.047 0.000 0.993 63 S CB -0.096 63.126 63.200 0.037 0.000 0.859 63 S HN 0.554 nan 8.310 nan 0.000 0.453 64 Q N 0.275 120.084 119.800 0.015 0.000 2.119 64 Q HA 0.010 4.348 4.340 -0.002 0.000 0.201 64 Q C 2.276 178.316 176.000 0.067 0.000 0.972 64 Q CA 1.351 57.175 55.803 0.035 0.000 0.847 64 Q CB -0.270 28.468 28.738 0.000 0.000 0.903 64 Q HN 0.504 nan 8.270 nan 0.000 0.433 65 L N 0.673 121.885 121.223 -0.020 0.000 2.109 65 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 65 L C 1.977 179.041 176.870 0.324 0.000 1.086 65 L CA 0.617 55.436 54.840 -0.036 0.000 0.760 65 L CB -0.378 41.229 42.059 -0.754 0.000 0.910 65 L HN 0.276 nan 8.230 nan 0.000 0.437 66 N N -0.698 118.208 118.700 0.342 0.000 2.309 66 N HA -0.112 4.626 4.740 -0.002 0.000 0.182 66 N C 1.695 177.390 175.510 0.309 0.000 1.018 66 N CA 1.573 54.880 53.050 0.429 0.000 0.876 66 N CB 0.024 38.695 38.487 0.306 0.000 0.972 66 N HN 0.325 nan 8.380 nan 0.000 0.434 67 T N 0.800 115.497 114.554 0.238 0.000 2.901 67 T HA 0.182 4.531 4.350 -0.002 0.000 0.252 67 T C 2.031 176.867 174.700 0.227 0.000 1.035 67 T CA 0.345 62.562 62.100 0.196 0.000 1.142 67 T CB 0.229 69.182 68.868 0.142 0.000 0.869 67 T HN 0.086 nan 8.240 nan 0.000 0.442 68 L N -1.210 120.163 121.223 0.251 0.000 2.416 68 L HA 0.247 4.586 4.340 -0.002 0.000 0.216 68 L C 0.986 178.076 176.870 0.366 0.000 1.098 68 L CA 0.284 55.278 54.840 0.258 0.000 0.840 68 L CB 0.238 42.416 42.059 0.199 0.000 0.981 68 L HN 0.317 nan 8.230 nan 0.000 0.462 69 W N 3.012 124.484 121.300 0.287 0.000 1.505 69 W HA 0.340 4.998 4.660 -0.002 0.000 0.300 69 W C -2.643 174.257 176.519 0.634 0.000 0.826 69 W CA -2.662 54.938 57.345 0.425 0.000 2.485 69 W CB 0.397 30.067 29.460 0.350 0.000 2.163 69 W HN -0.122 nan 8.180 nan 0.000 0.518 70 P HA 0.040 nan 4.420 nan 0.000 0.276 70 P C -0.111 177.473 177.300 0.474 0.000 1.244 70 P CA -0.255 63.139 63.100 0.489 0.000 0.801 70 P CB 1.170 33.039 31.700 0.282 0.000 1.006 71 N N 1.297 120.131 118.700 0.223 0.000 2.411 71 N HA 0.061 4.800 4.740 -0.002 0.000 0.259 71 N C 0.982 176.431 175.510 -0.101 0.000 1.103 71 N CA -0.159 52.848 53.050 -0.071 0.000 0.954 71 N CB 0.440 38.819 38.487 -0.180 0.000 1.085 71 N HN 0.169 nan 8.380 nan 0.000 0.485 72 V N 2.649 122.470 119.914 -0.155 0.000 3.406 72 V HA 0.100 4.219 4.120 -0.002 0.000 0.263 72 V C 1.563 177.567 176.094 -0.150 0.000 1.172 72 V CA 0.794 63.025 62.300 -0.116 0.000 1.140 72 V CB -0.411 31.354 31.823 -0.097 0.000 0.784 72 V HN 0.525 nan 8.190 nan 0.000 0.467 73 L N -0.359 120.737 121.223 -0.212 0.000 2.298 73 L HA 0.370 4.709 4.340 -0.002 0.000 0.209 73 L C 1.330 178.111 176.870 -0.148 0.000 1.084 73 L CA 0.611 55.344 54.840 -0.177 0.000 0.816 73 L CB 0.061 41.993 42.059 -0.212 0.000 0.967 73 L HN 0.275 nan 8.230 nan 0.000 0.460 74 R N -0.960 119.441 120.500 -0.164 0.000 2.774 74 R HA 0.543 4.882 4.340 -0.002 0.000 0.272 74 R C -0.638 175.593 176.300 -0.114 0.000 1.000 74 R CA -0.538 55.486 56.100 -0.127 0.000 0.906 74 R CB 1.485 31.707 30.300 -0.130 0.000 1.227 74 R HN -0.127 nan 8.270 nan 0.000 0.468 75 A N 2.096 124.863 122.820 -0.088 0.000 3.118 75 A HA 0.160 4.479 4.320 -0.002 0.000 0.256 75 A C -0.183 177.346 177.584 -0.090 0.000 1.667 75 A CA 0.076 52.067 52.037 -0.076 0.000 1.338 75 A CB -0.736 18.230 19.000 -0.056 0.000 1.127 75 A HN 0.505 nan 8.150 nan 0.000 0.634 76 N N 0.744 119.371 118.700 -0.123 0.000 2.701 76 N HA 0.076 4.815 4.740 -0.002 0.000 0.258 76 N C -0.348 175.014 175.510 -0.246 0.000 1.262 76 N CA -0.355 52.600 53.050 -0.157 0.000 0.780 76 N CB 0.670 39.081 38.487 -0.125 0.000 1.380 76 N HN 0.260 nan 8.380 nan 0.000 0.548 77 N N 1.449 119.932 118.700 -0.361 0.000 2.106 77 N HA -0.098 4.640 4.740 -0.002 0.000 0.188 77 N C 1.243 175.956 175.510 -1.329 0.000 1.029 77 N CA 1.310 53.934 53.050 -0.709 0.000 0.848 77 N CB 0.118 38.188 38.487 -0.695 0.000 1.007 77 N HN 0.627 nan 8.380 nan 0.000 0.423 78 Q N 0.707 119.870 119.800 -1.062 0.000 2.135 78 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 78 Q C 2.037 177.796 176.000 -0.401 0.000 0.981 78 Q CA 1.264 56.641 55.803 -0.710 0.000 0.856 78 Q CB -0.204 28.409 28.738 -0.208 0.000 0.902 78 Q HN 0.520 nan 8.270 nan 0.000 0.425 79 Q N -0.125 119.512 119.800 -0.272 0.000 2.124 79 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 79 Q C 1.844 177.826 176.000 -0.029 0.000 0.977 79 Q CA 1.053 56.787 55.803 -0.115 0.000 0.850 79 Q CB -0.061 28.636 28.738 -0.070 0.000 0.901 79 Q HN 0.317 nan 8.270 nan 0.000 0.429 80 F N 0.019 119.795 119.950 -0.289 0.000 2.113 80 F HA -0.195 4.330 4.527 -0.002 0.000 0.297 80 F C 1.450 177.240 175.800 -0.017 0.000 1.103 80 F CA 1.018 58.942 58.000 -0.126 0.000 1.248 80 F CB -0.612 38.305 39.000 -0.139 0.000 0.999 80 F HN 0.235 nan 8.300 nan 0.000 0.475 81 W N -0.101 121.009 121.300 -0.317 0.000 2.358 81 W HA -0.107 4.552 4.660 -0.002 0.000 0.303 81 W C 2.939 179.105 176.519 -0.588 0.000 1.208 81 W CA 1.227 58.230 57.345 -0.569 0.000 1.274 81 W CB -1.949 27.136 29.460 -0.624 0.000 1.138 81 W HN 0.113 nan 8.180 nan 0.000 0.515 82 S N -0.958 114.326 115.700 -0.693 0.000 2.368 82 S HA -0.228 4.241 4.470 -0.002 0.000 0.225 82 S C 1.967 176.516 174.600 -0.084 0.000 1.030 82 S CA 1.680 59.394 58.200 -0.810 0.000 0.999 82 S CB -0.710 62.211 63.200 -0.465 0.000 0.844 82 S HN 0.275 nan 8.310 nan 0.000 0.459 83 H N 0.665 119.718 119.070 -0.027 0.000 2.353 83 H HA -0.006 4.549 4.556 -0.002 0.000 0.300 83 H C 1.994 177.409 175.328 0.145 0.000 1.090 83 H CA 1.749 57.852 56.048 0.092 0.000 1.327 83 H CB -0.142 29.728 29.762 0.180 0.000 1.383 83 H HN 0.394 nan 8.280 nan 0.000 0.508 84 E N 0.293 120.694 120.200 0.334 0.000 2.106 84 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 84 E C 2.250 179.029 176.600 0.299 0.000 0.984 84 E CA 0.435 57.085 56.400 0.417 0.000 0.806 84 E CB -0.604 29.399 29.700 0.506 0.000 0.750 84 E HN 0.650 nan 8.360 nan 0.000 0.458 85 W N 1.792 123.165 121.300 0.122 0.000 2.379 85 W HA -0.173 4.486 4.660 -0.001 0.000 0.307 85 W C 1.626 178.129 176.519 -0.028 0.000 1.200 85 W CA 1.921 59.306 57.345 0.065 0.000 1.297 85 W CB -0.267 29.389 29.460 0.326 0.000 1.140 85 W HN 0.013 nan 8.180 nan 0.000 0.507 86 T N 0.849 115.319 114.554 -0.139 0.000 2.746 86 T HA -0.238 4.111 4.350 -0.002 0.000 0.267 86 T C 1.830 176.295 174.700 -0.392 0.000 1.039 86 T CA 1.970 63.906 62.100 -0.273 0.000 1.142 86 T CB -0.322 68.491 68.868 -0.092 0.000 0.866 86 T HN 0.156 nan 8.240 nan 0.000 0.444 87 K N -0.602 119.544 120.400 -0.423 0.000 2.116 87 K HA -0.053 4.266 4.320 -0.002 0.000 0.203 87 K C 1.934 178.123 176.600 -0.684 0.000 1.052 87 K CA 0.966 56.906 56.287 -0.579 0.000 0.952 87 K CB 0.162 32.228 32.500 -0.723 0.000 0.729 87 K HN 0.426 nan 8.250 nan 0.000 0.446 88 H N -2.220 116.685 119.070 -0.276 0.000 2.408 88 H HA 0.152 4.706 4.556 -0.002 0.000 0.271 88 H C 1.934 177.022 175.328 -0.400 0.000 0.957 88 H CA 0.763 56.677 56.048 -0.224 0.000 1.170 88 H CB -0.090 29.698 29.762 0.045 0.000 1.458 88 H HN 0.295 nan 8.280 nan 0.000 0.491 89 G N 1.357 109.819 108.800 -0.565 0.000 2.442 89 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.219 89 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.219 89 G C 1.833 175.894 174.900 -1.398 0.000 1.141 89 G CA 2.178 46.454 45.100 -1.373 0.000 0.763 89 G HN 0.514 nan 8.290 nan 0.000 0.554 90 T N -1.592 112.135 114.554 -1.378 0.000 2.849 90 T HA -0.182 4.167 4.350 -0.002 0.000 0.270 90 T C 2.133 176.581 174.700 -0.419 0.000 1.066 90 T CA 1.388 62.962 62.100 -0.875 0.000 1.130 90 T CB -0.824 67.673 68.868 -0.617 0.000 0.864 90 T HN 0.239 nan 8.240 nan 0.000 0.481 91 c N 2.256 120.638 118.600 -0.362 0.000 2.522 91 c HA 0.230 4.799 4.570 -0.002 0.000 0.271 91 c C 2.605 176.638 174.090 -0.095 0.000 1.425 91 c CA 0.467 56.687 56.329 -0.181 0.000 1.751 91 c CB -1.426 40.985 42.510 -0.164 0.000 1.775 91 c HN 0.804 nan 8.230 nan 0.000 0.557 92 S N -0.770 114.841 115.700 -0.149 0.000 2.819 92 S HA 0.091 4.560 4.470 -0.002 0.000 0.249 92 S C 0.992 175.747 174.600 0.259 0.000 1.030 92 S CA -0.073 58.110 58.200 -0.028 0.000 1.052 92 S CB -0.509 62.473 63.200 -0.363 0.000 1.017 92 S HN 0.645 nan 8.310 nan 0.000 0.576 93 E N 2.518 122.798 120.200 0.134 0.000 2.333 93 E HA -0.151 4.198 4.350 -0.002 0.000 0.198 93 E C 1.790 178.533 176.600 0.238 0.000 1.007 93 E CA 1.330 57.875 56.400 0.241 0.000 0.845 93 E CB -0.207 29.605 29.700 0.187 0.000 0.766 93 E HN 0.737 nan 8.360 nan 0.000 0.507 94 S N -0.735 115.100 115.700 0.225 0.000 2.442 94 S HA -0.157 4.312 4.470 -0.002 0.000 0.236 94 S C 1.955 176.650 174.600 0.159 0.000 1.007 94 S CA 1.547 59.851 58.200 0.173 0.000 0.965 94 S CB -0.262 63.033 63.200 0.157 0.000 0.773 94 S HN 0.419 nan 8.310 nan 0.000 0.504 95 T N -3.239 111.454 114.554 0.232 0.000 2.964 95 T HA 0.420 4.769 4.350 -0.002 0.000 0.250 95 T C -0.093 174.499 174.700 -0.181 0.000 0.982 95 T CA -0.481 61.635 62.100 0.027 0.000 0.959 95 T CB -0.183 68.718 68.868 0.056 0.000 1.141 95 T HN 0.246 nan 8.240 nan 0.000 0.494 96 F N 4.031 124.144 119.950 0.272 0.000 2.434 96 F HA 0.526 5.051 4.527 -0.002 0.000 0.355 96 F C 0.201 176.177 175.800 0.292 0.000 1.115 96 F CA -1.583 56.572 58.000 0.259 0.000 1.010 96 F CB 1.006 40.181 39.000 0.292 0.000 1.234 96 F HN 0.174 nan 8.300 nan 0.000 0.439 97 N N 1.233 120.147 118.700 0.356 0.000 2.326 97 N HA 0.006 4.744 4.740 -0.002 0.000 0.239 97 N C 1.006 176.696 175.510 0.300 0.000 1.301 97 N CA -0.391 52.838 53.050 0.300 0.000 0.909 97 N CB 0.484 39.069 38.487 0.162 0.000 1.156 97 N HN 0.714 nan 8.380 nan 0.000 0.462 98 Q N -0.373 119.445 119.800 0.030 0.000 2.112 98 Q HA -0.276 4.063 4.340 -0.002 0.000 0.206 98 Q C 1.739 177.810 176.000 0.120 0.000 0.987 98 Q CA 2.233 57.842 55.803 -0.324 0.000 0.858 98 Q CB -0.445 27.812 28.738 -0.802 0.000 0.905 98 Q HN 0.800 nan 8.270 nan 0.000 0.420 99 A N 0.509 123.387 122.820 0.096 0.000 1.902 99 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 99 A C 2.245 179.964 177.584 0.226 0.000 1.181 99 A CA 1.725 53.859 52.037 0.161 0.000 0.623 99 A CB -0.899 18.180 19.000 0.131 0.000 0.818 99 A HN 0.554 nan 8.150 nan 0.000 0.443 100 A N -1.717 121.250 122.820 0.245 0.000 1.969 100 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 100 A C 2.109 179.848 177.584 0.259 0.000 1.169 100 A CA 1.571 53.770 52.037 0.271 0.000 0.635 100 A CB -0.739 18.472 19.000 0.353 0.000 0.810 100 A HN 0.731 nan 8.150 nan 0.000 0.445 101 Y N -0.629 119.779 120.300 0.180 0.000 2.145 101 Y HA -0.198 4.351 4.550 -0.002 0.000 0.286 101 Y C 1.880 177.730 175.900 -0.084 0.000 1.145 101 Y CA 1.985 60.099 58.100 0.024 0.000 1.148 101 Y CB -0.463 38.128 38.460 0.218 0.000 0.981 101 Y HN 0.269 nan 8.280 nan 0.000 0.507 102 F N 0.443 120.455 119.950 0.103 0.000 2.259 102 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 102 F C 2.363 178.104 175.800 -0.100 0.000 1.088 102 F CA 1.587 59.575 58.000 -0.020 0.000 1.358 102 F CB -0.392 38.580 39.000 -0.047 0.000 1.040 102 F HN 0.003 nan 8.300 nan 0.000 0.505 103 K N 0.832 121.276 120.400 0.073 0.000 2.097 103 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 103 K C 1.888 178.411 176.600 -0.129 0.000 1.050 103 K CA 1.177 57.458 56.287 -0.010 0.000 0.938 103 K CB -0.767 31.759 32.500 0.042 0.000 0.718 103 K HN 0.176 nan 8.250 nan 0.000 0.442 104 L N 0.606 121.695 121.223 -0.223 0.000 2.017 104 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 104 L C 2.163 178.692 176.870 -0.569 0.000 1.073 104 L CA 2.234 56.818 54.840 -0.427 0.000 0.745 104 L CB -1.183 40.507 42.059 -0.616 0.000 0.894 104 L HN 0.263 nan 8.230 nan 0.000 0.432 105 A N -1.340 121.156 122.820 -0.540 0.000 1.902 105 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 105 A C 2.286 179.656 177.584 -0.356 0.000 1.181 105 A CA 1.974 53.690 52.037 -0.534 0.000 0.623 105 A CB -1.075 17.718 19.000 -0.346 0.000 0.818 105 A HN 0.303 nan 8.150 nan 0.000 0.443 106 V N 0.622 120.437 119.914 -0.165 0.000 2.295 106 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 106 V C 2.203 178.213 176.094 -0.139 0.000 1.049 106 V CA 2.360 64.614 62.300 -0.077 0.000 1.024 106 V CB -0.817 30.991 31.823 -0.025 0.000 0.648 106 V HN 0.500 nan 8.190 nan 0.000 0.447 107 D N -0.383 119.896 120.400 -0.201 0.000 2.117 107 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 107 D C 2.185 178.322 176.300 -0.272 0.000 0.987 107 D CA 1.437 55.321 54.000 -0.194 0.000 0.829 107 D CB -0.266 40.416 40.800 -0.196 0.000 0.961 107 D HN 0.368 nan 8.370 nan 0.000 0.460 108 M N -0.073 119.208 119.600 -0.531 0.000 2.117 108 M HA -0.155 4.324 4.480 -0.002 0.000 0.262 108 M C 2.211 178.284 176.300 -0.378 0.000 1.065 108 M CA 1.075 55.936 55.300 -0.732 0.000 1.114 108 M CB -0.054 31.523 32.600 -1.705 0.000 1.361 108 M HN -0.123 nan 8.290 nan 0.000 0.408 109 R N 1.128 121.502 120.500 -0.209 0.000 2.081 109 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 109 R C 1.547 177.915 176.300 0.114 0.000 1.131 109 R CA 1.678 57.882 56.100 0.172 0.000 0.960 109 R CB -0.698 29.726 30.300 0.206 0.000 0.856 109 R HN 0.338 nan 8.270 nan 0.000 0.436 110 N N 0.499 119.222 118.700 0.038 0.000 2.381 110 N HA -0.072 4.667 4.740 -0.002 0.000 0.182 110 N C 0.354 175.904 175.510 0.067 0.000 1.025 110 N CA 0.881 53.963 53.050 0.054 0.000 0.888 110 N CB -0.083 38.419 38.487 0.025 0.000 0.965 110 N HN 0.349 nan 8.380 nan 0.000 0.438 111 N N -0.760 117.976 118.700 0.059 0.000 2.236 111 N HA -0.034 4.705 4.740 -0.002 0.000 0.196 111 N C -0.604 175.002 175.510 0.160 0.000 1.114 111 N CA 0.056 53.167 53.050 0.102 0.000 0.859 111 N CB 0.553 39.081 38.487 0.069 0.000 0.982 111 N HN 0.194 nan 8.380 nan 0.000 0.493 112 Y N 1.534 121.815 120.300 -0.031 0.000 2.658 112 Y HA 0.163 4.712 4.550 -0.002 0.000 0.362 112 Y C -0.739 175.132 175.900 -0.048 0.000 1.017 112 Y CA -1.137 56.821 58.100 -0.238 0.000 1.134 112 Y CB 0.088 38.373 38.460 -0.291 0.000 1.144 112 Y HN -0.198 nan 8.280 nan 0.000 0.655 113 D N 3.479 123.942 120.400 0.106 0.000 2.422 113 D HA 0.132 4.771 4.640 -0.002 0.000 0.227 113 D C 1.069 177.423 176.300 0.090 0.000 1.190 113 D CA 0.318 54.392 54.000 0.124 0.000 0.905 113 D CB 0.417 41.295 40.800 0.131 0.000 1.034 113 D HN 0.612 nan 8.370 nan 0.000 0.507 114 I N 3.439 123.999 120.570 -0.017 0.000 2.142 114 I HA -0.261 3.908 4.170 -0.002 0.000 0.240 114 I C 1.972 178.094 176.117 0.008 0.000 1.078 114 I CA 0.502 61.734 61.300 -0.113 0.000 1.343 114 I CB -0.103 37.563 38.000 -0.555 0.000 1.046 114 I HN 0.478 nan 8.210 nan 0.000 0.405 115 I N 1.100 121.732 120.570 0.103 0.000 2.286 115 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 115 I C 2.711 178.871 176.117 0.072 0.000 1.115 115 I CA 1.807 63.192 61.300 0.143 0.000 1.392 115 I CB -2.109 36.008 38.000 0.195 0.000 1.065 115 I HN 0.274 nan 8.210 nan 0.000 0.418 116 G N 0.623 109.462 108.800 0.064 0.000 2.432 116 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.219 116 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.219 116 G C 1.802 176.686 174.900 -0.026 0.000 1.135 116 G CA 0.896 46.007 45.100 0.020 0.000 0.767 116 G HN 0.502 nan 8.290 nan 0.000 0.550 117 A N -0.073 122.738 122.820 -0.016 0.000 2.016 117 A HA 0.334 4.653 4.320 -0.002 0.000 0.217 117 A C 2.306 179.894 177.584 0.006 0.000 1.162 117 A CA 0.773 52.770 52.037 -0.066 0.000 0.662 117 A CB -0.122 18.801 19.000 -0.128 0.000 0.812 117 A HN 0.355 nan 8.150 nan 0.000 0.450 118 L N -1.971 119.264 121.223 0.020 0.000 2.316 118 L HA 0.096 4.435 4.340 -0.002 0.000 0.207 118 L C 2.550 179.374 176.870 -0.077 0.000 1.070 118 L CA 0.470 55.319 54.840 0.016 0.000 0.820 118 L CB -0.443 41.691 42.059 0.125 0.000 0.992 118 L HN 0.343 nan 8.230 nan 0.000 0.466 119 R N 1.022 121.480 120.500 -0.070 0.000 2.133 119 R HA -0.210 4.129 4.340 -0.002 0.000 0.245 119 R C -0.410 175.761 176.300 -0.214 0.000 1.137 119 R CA 2.267 58.303 56.100 -0.107 0.000 0.947 119 R CB -1.273 28.984 30.300 -0.072 0.000 0.865 119 R HN 0.228 nan 8.270 nan 0.000 0.437 120 P HA -0.113 nan 4.420 nan 0.000 0.221 120 P C -0.065 176.835 177.300 -0.666 0.000 1.145 120 P CA 1.235 64.021 63.100 -0.523 0.000 0.795 120 P CB 0.006 31.308 31.700 -0.663 0.000 0.775 121 H N -1.359 117.520 119.070 -0.318 0.000 2.507 121 H HA 0.521 5.076 4.556 -0.002 0.000 0.294 121 H C 0.874 176.016 175.328 -0.310 0.000 1.064 121 H CA 0.092 55.876 56.048 -0.440 0.000 1.138 121 H CB -0.226 28.916 29.762 -1.034 0.000 1.515 121 H HN -0.021 nan 8.280 nan 0.000 0.547 122 A N 0.991 123.726 122.820 -0.141 0.000 2.822 122 A HA -0.202 4.117 4.320 -0.002 0.000 0.287 122 A C 1.532 179.118 177.584 0.003 0.000 1.479 122 A CA 0.946 52.952 52.037 -0.052 0.000 0.779 122 A CB -2.010 16.983 19.000 -0.012 0.000 1.022 122 A HN 0.602 nan 8.150 nan 0.000 0.532 123 A N -0.785 122.028 122.820 -0.013 0.000 2.538 123 A HA 0.599 4.917 4.320 -0.002 0.000 0.269 123 A C 1.229 178.908 177.584 0.158 0.000 1.231 123 A CA 1.119 53.230 52.037 0.123 0.000 0.948 123 A CB -0.334 18.776 19.000 0.183 0.000 1.110 123 A HN 2.084 nan 8.150 nan 0.000 0.529 124 G N 1.188 110.012 108.800 0.040 0.000 2.606 124 G HA2 0.447 4.406 3.960 -0.002 0.000 0.252 124 G HA3 0.447 4.406 3.960 -0.002 0.000 0.252 124 G C -2.443 172.326 174.900 -0.220 0.000 1.206 124 G CA -1.112 43.977 45.100 -0.019 0.000 0.861 124 G HN 0.179 nan 8.290 nan 0.000 0.561 125 P HA 0.111 nan 4.420 nan 0.000 0.271 125 P C -0.542 176.553 177.300 -0.341 0.000 1.220 125 P CA -0.126 62.389 63.100 -0.974 0.000 0.768 125 P CB 1.117 31.981 31.700 -1.393 0.000 0.848 126 N N 1.699 120.271 118.700 -0.213 0.000 2.110 126 N HA 0.087 4.826 4.740 -0.002 0.000 0.230 126 N C 0.944 176.447 175.510 -0.012 0.000 1.353 126 N CA 0.139 53.147 53.050 -0.069 0.000 0.807 126 N CB -0.409 38.050 38.487 -0.048 0.000 1.244 126 N HN 0.582 nan 8.380 nan 0.000 0.504 127 G N 0.641 109.448 108.800 0.011 0.000 2.155 127 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.257 127 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.257 127 G C -0.109 174.822 174.900 0.051 0.000 0.983 127 G CA 0.508 45.655 45.100 0.078 0.000 0.676 127 G HN 0.550 nan 8.290 nan 0.000 0.528 128 R N -0.551 119.967 120.500 0.030 0.000 2.797 128 R HA 0.626 4.964 4.340 -0.002 0.000 0.251 128 R C 0.062 176.369 176.300 0.011 0.000 1.107 128 R CA -0.439 55.669 56.100 0.013 0.000 1.084 128 R CB 0.595 30.898 30.300 0.005 0.000 1.205 128 R HN 0.115 nan 8.270 nan 0.000 0.515 129 T N 2.390 116.929 114.554 -0.026 0.000 2.901 129 T HA 0.159 4.508 4.350 -0.002 0.000 0.301 129 T C -0.058 174.579 174.700 -0.105 0.000 1.012 129 T CA -0.048 62.007 62.100 -0.075 0.000 1.135 129 T CB 0.392 69.208 68.868 -0.085 0.000 0.936 129 T HN 0.119 nan 8.240 nan 0.000 0.539 130 K N 1.499 121.747 120.400 -0.252 0.000 2.395 130 K HA 0.529 4.848 4.320 -0.002 0.000 0.247 130 K C -0.219 176.024 176.600 -0.596 0.000 0.973 130 K CA -0.745 55.353 56.287 -0.315 0.000 0.828 130 K CB 2.190 34.579 32.500 -0.185 0.000 1.272 130 K HN 0.549 nan 8.250 nan 0.000 0.439 131 S N 0.705 116.186 115.700 -0.365 0.000 2.508 131 S HA 0.189 4.658 4.470 -0.002 0.000 0.284 131 S C 1.112 175.553 174.600 -0.264 0.000 1.192 131 S CA -0.431 57.581 58.200 -0.314 0.000 1.070 131 S CB 1.081 64.182 63.200 -0.166 0.000 1.004 131 S HN 0.665 nan 8.310 nan 0.000 0.493 132 R N 3.061 123.469 120.500 -0.154 0.000 2.081 132 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 132 R C 1.960 178.281 176.300 0.034 0.000 1.131 132 R CA 2.004 58.188 56.100 0.140 0.000 0.960 132 R CB -0.327 30.096 30.300 0.205 0.000 0.856 132 R HN 0.836 nan 8.270 nan 0.000 0.436 133 Q N -0.341 119.431 119.800 -0.046 0.000 2.124 133 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 133 Q C 2.145 178.059 176.000 -0.143 0.000 0.977 133 Q CA 1.555 57.309 55.803 -0.081 0.000 0.850 133 Q CB -0.102 28.580 28.738 -0.092 0.000 0.901 133 Q HN 0.432 nan 8.270 nan 0.000 0.429 134 A N 1.197 123.901 122.820 -0.194 0.000 1.855 134 A HA -0.170 4.149 4.320 -0.002 0.000 0.215 134 A C 2.035 179.370 177.584 -0.415 0.000 1.191 134 A CA 1.142 52.938 52.037 -0.401 0.000 0.613 134 A CB -0.471 18.372 19.000 -0.262 0.000 0.829 134 A HN 0.228 nan 8.150 nan 0.000 0.442 135 I N 0.203 120.740 120.570 -0.056 0.000 2.226 135 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 135 I C 2.227 178.395 176.117 0.084 0.000 1.100 135 I CA 1.664 63.040 61.300 0.127 0.000 1.374 135 I CB -1.293 36.841 38.000 0.223 0.000 1.057 135 I HN 0.381 nan 8.210 nan 0.000 0.413 136 K N 0.575 121.009 120.400 0.057 0.000 2.097 136 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 136 K C 2.192 178.869 176.600 0.129 0.000 1.049 136 K CA 1.362 57.721 56.287 0.121 0.000 0.933 136 K CB -0.483 32.090 32.500 0.121 0.000 0.717 136 K HN 0.418 nan 8.250 nan 0.000 0.442 137 G N 0.863 109.651 108.800 -0.019 0.000 2.418 137 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.217 137 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.217 137 G C 1.359 176.192 174.900 -0.113 0.000 1.158 137 G CA 0.501 45.543 45.100 -0.096 0.000 0.771 137 G HN 0.177 nan 8.290 nan 0.000 0.545 138 F N 0.420 120.337 119.950 -0.055 0.000 2.134 138 F HA 0.030 4.556 4.527 -0.002 0.000 0.299 138 F C 2.633 178.353 175.800 -0.133 0.000 1.097 138 F CA 0.325 58.239 58.000 -0.142 0.000 1.264 138 F CB -0.138 38.800 39.000 -0.104 0.000 1.001 138 F HN 0.026 nan 8.300 nan 0.000 0.479 139 L N 0.060 121.373 121.223 0.150 0.000 2.093 139 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 139 L C 2.406 179.317 176.870 0.069 0.000 1.085 139 L CA 1.170 56.090 54.840 0.134 0.000 0.755 139 L CB -0.562 41.621 42.059 0.207 0.000 0.904 139 L HN 0.061 nan 8.230 nan 0.000 0.435 140 K N 0.989 121.378 120.400 -0.018 0.000 2.057 140 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 140 K C 2.012 178.501 176.600 -0.186 0.000 1.049 140 K CA 1.633 57.801 56.287 -0.198 0.000 0.931 140 K CB -0.280 31.937 32.500 -0.471 0.000 0.714 140 K HN 0.195 nan 8.250 nan 0.000 0.440 141 A N 0.393 123.124 122.820 -0.149 0.000 1.930 141 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 141 A C 1.825 179.289 177.584 -0.200 0.000 1.175 141 A CA 1.736 53.682 52.037 -0.151 0.000 0.627 141 A CB -0.377 18.555 19.000 -0.113 0.000 0.815 141 A HN 0.258 nan 8.150 nan 0.000 0.443 142 K N -1.079 119.142 120.400 -0.298 0.000 2.137 142 K HA 0.191 4.510 4.320 -0.002 0.000 0.202 142 K C 1.108 177.312 176.600 -0.660 0.000 1.052 142 K CA 1.171 57.134 56.287 -0.540 0.000 0.961 142 K CB -0.346 31.674 32.500 -0.801 0.000 0.741 142 K HN 0.558 nan 8.250 nan 0.000 0.452 143 F N -1.595 118.271 119.950 -0.140 0.000 2.717 143 F HA 0.256 4.782 4.527 -0.002 0.000 0.295 143 F C 1.408 177.151 175.800 -0.095 0.000 1.117 143 F CA 0.262 58.194 58.000 -0.113 0.000 1.361 143 F CB 0.874 39.807 39.000 -0.110 0.000 1.112 143 F HN 0.177 nan 8.300 nan 0.000 0.594 144 G N -0.059 108.734 108.800 -0.012 0.000 2.234 144 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.235 144 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.235 144 G C 0.194 175.005 174.900 -0.148 0.000 0.997 144 G CA -0.229 44.824 45.100 -0.078 0.000 0.623 144 G HN 0.119 nan 8.290 nan 0.000 0.514 145 K N -0.496 119.825 120.400 -0.132 0.000 2.480 145 K HA 0.638 4.957 4.320 -0.002 0.000 0.258 145 K C -0.704 175.779 176.600 -0.195 0.000 0.990 145 K CA -0.973 55.192 56.287 -0.203 0.000 0.857 145 K CB 1.104 33.539 32.500 -0.107 0.000 1.384 145 K HN 0.053 nan 8.250 nan 0.000 0.446 146 F N 3.373 123.307 119.950 -0.028 0.000 2.443 146 F HA 0.191 4.717 4.527 -0.002 0.000 0.353 146 F C -1.325 174.427 175.800 -0.080 0.000 1.101 146 F CA -0.893 57.083 58.000 -0.040 0.000 1.226 146 F CB 0.666 39.634 39.000 -0.052 0.000 1.140 146 F HN 0.204 nan 8.300 nan 0.000 0.557 147 P HA 0.314 nan 4.420 nan 0.000 0.284 147 P C -0.723 176.508 177.300 -0.115 0.000 1.287 147 P CA -0.516 62.561 63.100 -0.039 0.000 0.824 147 P CB 1.387 33.096 31.700 0.016 0.000 1.180 148 G N 0.390 109.030 108.800 -0.266 0.000 2.379 148 G HA2 0.611 4.570 3.960 -0.002 0.000 0.327 148 G HA3 0.611 4.570 3.960 -0.002 0.000 0.327 148 G C -0.967 173.770 174.900 -0.272 0.000 1.145 148 G CA -0.712 44.200 45.100 -0.313 0.000 0.905 148 G HN 0.346 nan 8.290 nan 0.000 0.466 149 L N 1.879 122.976 121.223 -0.210 0.000 2.322 149 L HA 0.596 4.935 4.340 -0.002 0.000 0.281 149 L C 0.119 176.869 176.870 -0.200 0.000 1.014 149 L CA -0.808 53.897 54.840 -0.226 0.000 0.815 149 L CB 2.129 44.051 42.059 -0.227 0.000 1.247 149 L HN 0.402 nan 8.230 nan 0.000 0.421 150 R N 1.930 122.318 120.500 -0.187 0.000 2.480 150 R HA 0.652 4.991 4.340 -0.002 0.000 0.306 150 R C -1.280 174.953 176.300 -0.111 0.000 0.958 150 R CA -0.419 55.620 56.100 -0.102 0.000 0.861 150 R CB 2.017 32.303 30.300 -0.023 0.000 1.171 150 R HN 0.587 nan 8.270 nan 0.000 0.445 151 c N 1.371 119.926 118.600 -0.075 0.000 2.771 151 c HA 0.639 5.208 4.570 -0.002 0.000 0.333 151 c C -0.301 173.795 174.090 0.010 0.000 1.267 151 c CA -0.786 55.524 56.329 -0.031 0.000 1.721 151 c CB 1.926 44.418 42.510 -0.031 0.000 2.222 151 c HN 0.787 nan 8.230 nan 0.000 0.485 152 R N 0.135 120.673 120.500 0.063 0.000 2.673 152 R HA 0.575 4.914 4.340 -0.002 0.000 0.281 152 R C -1.290 175.150 176.300 0.235 0.000 0.991 152 R CA -0.342 55.724 56.100 -0.057 0.000 0.896 152 R CB 2.166 32.099 30.300 -0.612 0.000 1.201 152 R HN 0.701 nan 8.270 nan 0.000 0.457 153 T N 1.115 115.796 114.554 0.212 0.000 2.799 153 T HA 0.069 4.418 4.350 -0.002 0.000 0.286 153 T C -0.428 174.560 174.700 0.480 0.000 0.973 153 T CA -0.470 61.835 62.100 0.341 0.000 1.035 153 T CB 0.968 69.957 68.868 0.201 0.000 0.932 153 T HN 0.383 nan 8.240 nan 0.000 0.469 154 D N 3.626 124.324 120.400 0.497 0.000 2.383 154 D HA 0.082 4.721 4.640 -0.002 0.000 0.252 154 D C -1.578 174.849 176.300 0.212 0.000 1.166 154 D CA -1.897 52.296 54.000 0.320 0.000 0.879 154 D CB 1.610 42.487 40.800 0.129 0.000 1.164 154 D HN 0.130 nan 8.370 nan 0.000 0.462 155 P HA -0.122 nan 4.420 nan 0.000 0.219 155 P C 0.912 178.261 177.300 0.081 0.000 1.146 155 P CA 1.009 64.180 63.100 0.118 0.000 0.808 155 P CB 0.445 32.208 31.700 0.105 0.000 0.779 156 Q N -1.425 118.413 119.800 0.063 0.000 2.089 156 Q HA -0.036 4.303 4.340 -0.002 0.000 0.195 156 Q C 2.024 178.058 176.000 0.056 0.000 0.963 156 Q CA 1.984 57.814 55.803 0.045 0.000 0.834 156 Q CB -1.249 27.500 28.738 0.019 0.000 0.906 156 Q HN 0.312 nan 8.270 nan 0.000 0.452 157 T N -3.269 111.332 114.554 0.078 0.000 3.022 157 T HA 0.178 4.527 4.350 -0.002 0.000 0.250 157 T C 0.318 175.079 174.700 0.102 0.000 1.060 157 T CA -0.087 62.065 62.100 0.087 0.000 1.013 157 T CB 0.339 69.269 68.868 0.105 0.000 0.982 157 T HN 0.009 nan 8.240 nan 0.000 0.508 158 K N 0.353 120.828 120.400 0.126 0.000 3.341 158 K HA -0.104 4.215 4.320 -0.002 0.000 0.305 158 K C -0.151 176.536 176.600 0.145 0.000 1.270 158 K CA 0.354 56.718 56.287 0.129 0.000 0.897 158 K CB -2.782 29.772 32.500 0.090 0.000 1.264 158 K HN 0.498 nan 8.250 nan 0.000 0.468 159 V N 1.117 121.142 119.914 0.185 0.000 2.567 159 V HA 0.275 4.394 4.120 -0.002 0.000 0.289 159 V C 0.936 177.179 176.094 0.247 0.000 1.049 159 V CA -0.474 61.917 62.300 0.152 0.000 0.969 159 V CB 1.853 33.732 31.823 0.093 0.000 0.995 159 V HN 0.297 nan 8.190 nan 0.000 0.471 160 S N 3.310 119.104 115.700 0.158 0.000 2.525 160 S HA 0.629 5.098 4.470 -0.002 0.000 0.278 160 S C -1.219 173.506 174.600 0.208 0.000 1.234 160 S CA -0.322 58.033 58.200 0.258 0.000 1.058 160 S CB 0.183 63.513 63.200 0.216 0.000 0.983 160 S HN 0.455 nan 8.310 nan 0.000 0.495 161 Y N 2.867 123.356 120.300 0.316 0.000 2.409 161 Y HA 0.486 5.035 4.550 -0.002 0.000 0.343 161 Y C -0.094 175.934 175.900 0.213 0.000 0.973 161 Y CA -1.035 57.268 58.100 0.338 0.000 1.064 161 Y CB 1.334 40.031 38.460 0.395 0.000 1.207 161 Y HN 0.586 nan 8.280 nan 0.000 0.452 162 L N 3.199 124.579 121.223 0.261 0.000 2.410 162 L HA 0.306 4.645 4.340 -0.002 0.000 0.273 162 L C -0.196 176.794 176.870 0.200 0.000 1.144 162 L CA 0.560 55.345 54.840 -0.090 0.000 0.863 162 L CB 0.628 42.437 42.059 -0.415 0.000 1.140 162 L HN 0.703 nan 8.230 nan 0.000 0.463 163 V N 3.441 123.433 119.914 0.129 0.000 3.371 163 V HA 0.273 4.392 4.120 -0.002 0.000 0.246 163 V C 0.380 176.597 176.094 0.205 0.000 1.303 163 V CA 0.268 62.702 62.300 0.222 0.000 1.156 163 V CB 0.214 32.130 31.823 0.155 0.000 0.929 163 V HN 0.842 nan 8.190 nan 0.000 0.459 164 Q N -0.548 119.319 119.800 0.113 0.000 2.421 164 Q HA 0.692 5.031 4.340 -0.002 0.000 0.280 164 Q C -1.687 174.300 176.000 -0.021 0.000 1.085 164 Q CA -0.415 55.455 55.803 0.112 0.000 0.807 164 Q CB 3.512 32.294 28.738 0.073 0.000 1.405 164 Q HN 0.093 nan 8.270 nan 0.000 0.419 165 V N 1.727 121.595 119.914 -0.077 0.000 2.531 165 V HA 0.484 4.603 4.120 -0.002 0.000 0.301 165 V C -0.716 175.161 176.094 -0.361 0.000 1.034 165 V CA -0.727 61.427 62.300 -0.243 0.000 0.865 165 V CB 1.925 33.541 31.823 -0.344 0.000 0.995 165 V HN 0.529 nan 8.190 nan 0.000 0.424 166 V N 3.507 123.172 119.914 -0.415 0.000 2.483 166 V HA 0.838 4.957 4.120 -0.002 0.000 0.295 166 V C 0.316 176.087 176.094 -0.537 0.000 1.035 166 V CA -0.524 61.447 62.300 -0.547 0.000 0.896 166 V CB 1.794 33.169 31.823 -0.746 0.000 0.986 166 V HN 0.990 nan 8.190 nan 0.000 0.447 167 A N 3.463 125.949 122.820 -0.556 0.000 2.303 167 A HA 0.650 4.969 4.320 -0.002 0.000 0.320 167 A C -0.450 176.897 177.584 -0.395 0.000 1.192 167 A CA -0.342 51.317 52.037 -0.630 0.000 0.821 167 A CB 0.790 19.198 19.000 -0.986 0.000 1.188 167 A HN 0.848 nan 8.150 nan 0.000 0.492 168 c N 2.131 120.473 118.600 -0.430 0.000 2.330 168 c HA 0.752 5.321 4.570 -0.002 0.000 0.344 168 c C -0.352 173.556 174.090 -0.305 0.000 1.273 168 c CA -0.262 55.948 56.329 -0.198 0.000 1.879 168 c CB -1.007 41.421 42.510 -0.137 0.000 2.376 168 c HN 0.685 nan 8.230 nan 0.000 0.534 169 F N 1.177 121.189 119.950 0.104 0.000 2.577 169 F HA 0.643 5.169 4.527 -0.002 0.000 0.318 169 F C 0.683 176.625 175.800 0.237 0.000 1.065 169 F CA -0.477 57.594 58.000 0.119 0.000 0.929 169 F CB 1.088 40.115 39.000 0.045 0.000 1.237 169 F HN 0.706 nan 8.300 nan 0.000 0.468 170 A N 1.146 124.203 122.820 0.395 0.000 2.292 170 A HA 0.215 4.534 4.320 -0.002 0.000 0.265 170 A C 1.135 179.016 177.584 0.494 0.000 1.133 170 A CA -0.215 52.027 52.037 0.343 0.000 0.807 170 A CB 0.122 19.265 19.000 0.239 0.000 1.102 170 A HN 0.926 nan 8.150 nan 0.000 0.502 171 Q N -0.198 119.861 119.800 0.430 0.000 2.364 171 Q HA -0.197 4.142 4.340 -0.002 0.000 0.209 171 Q C 0.412 176.836 176.000 0.705 0.000 0.977 171 Q CA 1.605 57.772 55.803 0.607 0.000 0.885 171 Q CB -0.478 28.398 28.738 0.231 0.000 0.941 171 Q HN 0.805 nan 8.270 nan 0.000 0.464 172 D N 0.199 120.875 120.400 0.460 0.000 2.363 172 D HA 0.038 4.677 4.640 -0.002 0.000 0.220 172 D C 1.234 177.764 176.300 0.384 0.000 0.994 172 D CA 0.761 54.999 54.000 0.396 0.000 0.890 172 D CB -0.275 40.668 40.800 0.238 0.000 0.906 172 D HN 0.410 nan 8.370 nan 0.000 0.530 173 G N -0.007 108.966 108.800 0.288 0.000 2.166 173 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.260 173 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.260 173 G C 0.916 175.658 174.900 -0.264 0.000 0.986 173 G CA 1.150 46.123 45.100 -0.211 0.000 0.683 173 G HN 0.822 nan 8.290 nan 0.000 0.527 174 S N -2.856 112.880 115.700 0.060 0.000 2.692 174 S HA 0.297 4.765 4.470 -0.002 0.000 0.269 174 S C 0.552 175.340 174.600 0.314 0.000 1.080 174 S CA 1.026 59.284 58.200 0.097 0.000 1.058 174 S CB 0.655 63.892 63.200 0.062 0.000 0.982 174 S HN 0.545 nan 8.310 nan 0.000 0.534 175 T N 3.758 118.495 114.554 0.304 0.000 2.729 175 T HA 0.480 4.829 4.350 -0.002 0.000 0.296 175 T C -0.213 174.586 174.700 0.165 0.000 0.928 175 T CA -0.302 61.926 62.100 0.214 0.000 1.045 175 T CB 0.686 69.645 68.868 0.152 0.000 0.902 175 T HN 0.284 nan 8.240 nan 0.000 0.500 176 L N 5.008 126.214 121.223 -0.028 0.000 2.426 176 L HA 0.529 4.868 4.340 -0.002 0.000 0.271 176 L C 0.338 177.116 176.870 -0.154 0.000 1.169 176 L CA -0.279 54.358 54.840 -0.338 0.000 0.836 176 L CB 0.403 42.267 42.059 -0.325 0.000 1.112 176 L HN 0.636 nan 8.230 nan 0.000 0.465 177 I N -1.730 118.737 120.570 -0.173 0.000 3.074 177 I HA 0.471 4.640 4.170 -0.002 0.000 0.310 177 I C -0.980 175.101 176.117 -0.060 0.000 1.153 177 I CA -1.143 60.124 61.300 -0.054 0.000 0.993 177 I CB 2.106 40.119 38.000 0.022 0.000 1.237 177 I HN 0.296 nan 8.210 nan 0.000 0.443 178 D N 2.384 122.792 120.400 0.013 0.000 2.414 178 D HA 0.204 4.843 4.640 -0.002 0.000 0.242 178 D C -0.408 175.914 176.300 0.035 0.000 1.129 178 D CA 0.090 54.132 54.000 0.071 0.000 0.885 178 D CB 1.377 42.291 40.800 0.190 0.000 1.198 178 D HN 0.497 nan 8.370 nan 0.000 0.437 179 c N 0.844 119.442 118.600 -0.004 0.000 2.443 179 c HA 0.388 4.957 4.570 -0.002 0.000 0.369 179 c C 1.806 175.878 174.090 -0.031 0.000 1.241 179 c CA -0.318 55.959 56.329 -0.088 0.000 2.413 179 c CB 0.969 43.327 42.510 -0.254 0.000 2.451 179 c HN 0.793 nan 8.230 nan 0.000 0.595 180 T N -1.693 112.855 114.554 -0.011 0.000 2.986 180 T HA 0.255 4.604 4.350 -0.002 0.000 0.264 180 T C 0.241 174.947 174.700 0.009 0.000 0.964 180 T CA -0.158 61.945 62.100 0.005 0.000 0.895 180 T CB 0.072 68.972 68.868 0.054 0.000 1.163 180 T HN 0.655 nan 8.240 nan 0.000 0.517 181 R N 1.858 122.369 120.500 0.019 0.000 2.393 181 R HA 0.621 4.960 4.340 -0.002 0.000 0.315 181 R C -1.403 174.877 176.300 -0.032 0.000 0.952 181 R CA -0.542 55.590 56.100 0.054 0.000 0.842 181 R CB 1.267 31.707 30.300 0.233 0.000 1.163 181 R HN 0.284 nan 8.270 nan 0.000 0.450 182 D N 0.852 121.238 120.400 -0.023 0.000 2.340 182 D HA 0.196 4.835 4.640 -0.002 0.000 0.240 182 D C 0.493 176.793 176.300 -0.001 0.000 1.001 182 D CA -0.367 53.605 54.000 -0.047 0.000 0.888 182 D CB 2.321 43.089 40.800 -0.054 0.000 1.310 182 D HN 0.577 nan 8.370 nan 0.000 0.474 183 T N -3.150 111.399 114.554 -0.007 0.000 3.085 183 T HA 0.219 4.568 4.350 -0.002 0.000 0.264 183 T C 0.602 175.308 174.700 0.010 0.000 1.019 183 T CA -0.235 61.876 62.100 0.019 0.000 0.910 183 T CB -0.531 68.359 68.868 0.036 0.000 1.059 183 T HN 0.277 nan 8.240 nan 0.000 0.542 184 c N 2.039 120.632 118.600 -0.012 0.000 2.370 184 c HA 0.840 5.408 4.570 -0.002 0.000 0.354 184 c C 1.629 175.777 174.090 0.096 0.000 1.218 184 c CA -0.676 55.666 56.329 0.022 0.000 2.154 184 c CB 0.582 43.047 42.510 -0.074 0.000 2.391 184 c HN 0.700 nan 8.230 nan 0.000 0.540 185 G N 0.970 109.861 108.800 0.152 0.000 2.509 185 G HA2 0.459 4.417 3.960 -0.002 0.000 0.269 185 G HA3 0.459 4.417 3.960 -0.002 0.000 0.269 185 G C 1.049 176.034 174.900 0.142 0.000 1.416 185 G CA 0.351 45.522 45.100 0.120 0.000 1.052 185 G HN 0.978 nan 8.290 nan 0.000 0.542 186 A N -0.935 121.928 122.820 0.071 0.000 1.972 186 A HA 0.082 4.401 4.320 -0.002 0.000 0.219 186 A C 1.114 178.679 177.584 -0.032 0.000 1.169 186 A CA 1.034 53.084 52.037 0.023 0.000 0.635 186 A CB -0.308 18.687 19.000 -0.008 0.000 0.810 186 A HN 0.496 nan 8.150 nan 0.000 0.446 187 N N -1.753 116.933 118.700 -0.023 0.000 2.357 187 N HA 0.676 5.414 4.740 -0.002 0.000 0.284 187 N C -1.164 174.320 175.510 -0.043 0.000 1.236 187 N CA -0.136 52.799 53.050 -0.192 0.000 0.774 187 N CB 2.172 40.574 38.487 -0.142 0.000 1.534 187 N HN 0.278 nan 8.380 nan 0.000 0.478 188 F N -1.763 118.187 119.950 0.001 0.000 2.770 188 F HA 0.558 5.084 4.527 -0.002 0.000 0.313 188 F C -1.392 174.397 175.800 -0.019 0.000 1.154 188 F CA -1.164 56.830 58.000 -0.010 0.000 0.923 188 F CB 0.667 39.687 39.000 0.032 0.000 1.301 188 F HN 0.195 nan 8.300 nan 0.000 0.449 189 I N 2.612 123.271 120.570 0.147 0.000 2.428 189 I HA 0.485 4.654 4.170 -0.002 0.000 0.289 189 I C -0.891 175.479 176.117 0.423 0.000 1.019 189 I CA -0.302 61.032 61.300 0.057 0.000 1.351 189 I CB 1.400 39.150 38.000 -0.416 0.000 1.412 189 I HN 0.626 nan 8.210 nan 0.000 0.513 190 F N 0.000 120.072 119.950 0.203 0.000 2.286 190 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 190 F CA 0.000 58.136 58.000 0.226 0.000 1.383 190 F CB 0.000 39.163 39.000 0.271 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574