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 1h15_1_E DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLQQD KYEcHFFNGT ERVRFLHRDI YNQEEDLRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDFLEDR RAAVDTYcRH NYGVGESFTV QRRVEPKVTV DATA SEQUENCE YPARTQTLQH HNLLVcSVNG FYPGSIEVRW FRNSQEEKAG VVSTGLIQNG DATA SEQUENCE DWTFQTLVML ETVPRSGEVY TcQVEHPSVT SPLTVEWRA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.284 176.300 -0.027 0.000 2.045 2 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 3 T N -1.381 113.154 114.554 -0.033 0.000 3.431 3 T HA 0.273 4.623 4.350 0.000 0.000 0.207 3 T C -0.160 174.503 174.700 -0.061 0.000 0.979 3 T CA -0.232 61.845 62.100 -0.038 0.000 1.141 3 T CB -0.291 68.561 68.868 -0.027 0.000 1.278 3 T HN 0.532 nan 8.240 nan 0.000 0.334 4 R N 2.784 123.247 120.500 -0.062 0.000 3.836 4 R HA -0.092 4.248 4.340 0.000 0.000 0.126 4 R C -2.523 173.672 176.300 -0.174 0.000 0.647 4 R CA -0.160 55.883 56.100 -0.095 0.000 0.798 4 R CB -1.732 28.519 30.300 -0.082 0.000 1.619 4 R HN 0.397 nan 8.270 nan 0.000 0.296 5 P HA -0.098 nan 4.420 nan 0.000 0.247 5 P C -0.247 176.576 177.300 -0.795 0.000 1.141 5 P CA 0.493 63.371 63.100 -0.369 0.000 0.858 5 P CB 0.288 31.851 31.700 -0.229 0.000 0.804 6 R N 3.400 123.606 120.500 -0.491 0.000 2.442 6 R HA 0.392 4.732 4.340 0.000 0.000 0.291 6 R C -0.216 175.843 176.300 -0.402 0.000 1.069 6 R CA 0.345 56.184 56.100 -0.435 0.000 1.022 6 R CB -0.162 30.030 30.300 -0.181 0.000 0.976 6 R HN 0.282 nan 8.270 nan 0.000 0.443 7 F N 3.349 123.326 119.950 0.045 0.000 2.495 7 F HA 0.491 5.018 4.527 0.000 0.000 0.327 7 F C -0.460 175.398 175.800 0.097 0.000 1.103 7 F CA -1.246 56.809 58.000 0.092 0.000 0.949 7 F CB 1.204 40.322 39.000 0.197 0.000 1.142 7 F HN 0.166 nan 8.300 nan 0.000 0.457 8 L N 3.127 124.510 121.223 0.268 0.000 2.385 8 L HA 0.526 4.866 4.340 0.000 0.000 0.273 8 L C -0.961 176.063 176.870 0.255 0.000 0.990 8 L CA -0.351 54.599 54.840 0.184 0.000 0.821 8 L CB 1.754 43.853 42.059 0.066 0.000 1.279 8 L HN 0.494 nan 8.230 nan 0.000 0.412 9 Q N 3.636 123.568 119.800 0.220 0.000 2.316 9 Q HA 0.441 4.781 4.340 0.000 0.000 0.264 9 Q C -1.584 174.505 176.000 0.147 0.000 0.987 9 Q CA -0.366 55.565 55.803 0.213 0.000 0.852 9 Q CB 2.135 30.982 28.738 0.181 0.000 1.287 9 Q HN 0.731 nan 8.270 nan 0.000 0.448 10 Q N 2.409 122.287 119.800 0.129 0.000 2.304 10 Q HA 0.337 4.677 4.340 0.000 0.000 0.270 10 Q C -1.587 174.459 176.000 0.077 0.000 1.035 10 Q CA -0.422 55.436 55.803 0.092 0.000 0.781 10 Q CB 1.563 30.341 28.738 0.067 0.000 1.261 10 Q HN 0.458 nan 8.270 nan 0.000 0.444 11 D N 3.397 123.842 120.400 0.074 0.000 2.391 11 D HA 0.383 5.023 4.640 0.000 0.000 0.245 11 D C -1.129 175.119 176.300 -0.088 0.000 1.069 11 D CA -0.332 53.680 54.000 0.021 0.000 0.831 11 D CB 1.522 42.398 40.800 0.126 0.000 1.204 11 D HN 0.342 nan 8.370 nan 0.000 0.503 12 K N 2.451 122.723 120.400 -0.214 0.000 2.426 12 K HA 0.347 4.667 4.320 0.000 0.000 0.254 12 K C -1.216 175.153 176.600 -0.384 0.000 0.936 12 K CA -0.707 55.464 56.287 -0.192 0.000 0.801 12 K CB 1.912 34.379 32.500 -0.055 0.000 1.139 12 K HN 0.311 nan 8.250 nan 0.000 0.424 13 Y N 1.619 121.986 120.300 0.112 0.000 2.356 13 Y HA 0.240 4.790 4.550 0.000 0.000 0.334 13 Y C -0.167 175.795 175.900 0.103 0.000 0.958 13 Y CA -0.769 57.372 58.100 0.069 0.000 1.196 13 Y CB 1.397 39.944 38.460 0.145 0.000 1.137 13 Y HN 0.409 nan 8.280 nan 0.000 0.485 14 E N 2.600 122.822 120.200 0.037 0.000 2.171 14 E HA 0.533 4.883 4.350 0.000 0.000 0.271 14 E C -1.267 175.272 176.600 -0.102 0.000 0.916 14 E CA -0.796 55.563 56.400 -0.069 0.000 0.774 14 E CB 1.619 31.249 29.700 -0.117 0.000 1.128 14 E HN 0.477 nan 8.360 nan 0.000 0.403 15 c N 3.516 121.979 118.600 -0.229 0.000 2.291 15 c HA 0.291 4.861 4.570 0.000 0.000 0.322 15 c C -0.455 173.182 174.090 -0.756 0.000 1.205 15 c CA -0.751 55.380 56.329 -0.329 0.000 1.495 15 c CB -0.541 41.821 42.510 -0.247 0.000 2.127 15 c HN 0.673 nan 8.230 nan 0.000 0.452 16 H N 2.904 121.776 119.070 -0.330 0.000 2.594 16 H HA 0.369 4.925 4.556 0.000 0.000 0.304 16 H C -0.777 174.438 175.328 -0.188 0.000 1.068 16 H CA 0.017 55.943 56.048 -0.204 0.000 1.308 16 H CB 0.781 30.596 29.762 0.088 0.000 1.409 16 H HN 0.481 nan 8.280 nan 0.000 0.460 17 F N 3.463 123.558 119.950 0.242 0.000 2.427 17 F HA 0.312 4.839 4.527 -0.000 0.000 0.346 17 F C -0.274 175.628 175.800 0.169 0.000 1.120 17 F CA -0.739 57.450 58.000 0.314 0.000 1.033 17 F CB 0.758 39.965 39.000 0.344 0.000 1.126 17 F HN 0.288 nan 8.300 nan 0.000 0.462 18 F N 1.192 121.328 119.950 0.311 0.000 2.507 18 F HA 0.405 4.932 4.527 -0.000 0.000 0.325 18 F C -0.005 175.895 175.800 0.167 0.000 1.116 18 F CA -1.925 56.191 58.000 0.194 0.000 0.930 18 F CB 1.355 40.432 39.000 0.129 0.000 1.146 18 F HN 0.437 nan 8.300 nan 0.000 0.447 19 N N 2.090 120.957 118.700 0.280 0.000 2.648 19 N HA -0.074 4.666 4.740 0.000 0.000 0.265 19 N C 0.639 176.240 175.510 0.151 0.000 1.100 19 N CA 1.120 54.276 53.050 0.177 0.000 0.715 19 N CB -0.863 37.716 38.487 0.153 0.000 0.881 19 N HN 1.209 nan 8.380 nan 0.000 0.548 20 G N 0.605 109.492 108.800 0.145 0.000 2.646 20 G HA2 -0.431 3.529 3.960 0.000 0.000 0.324 20 G HA3 -0.431 3.529 3.960 0.000 0.000 0.324 20 G C 0.829 175.738 174.900 0.016 0.000 1.195 20 G CA 1.898 47.027 45.100 0.049 0.000 0.976 20 G HN 1.422 nan 8.290 nan 0.000 0.546 21 T N -1.719 112.756 114.554 -0.130 0.000 3.200 21 T HA 0.517 4.867 4.350 0.000 0.000 0.284 21 T C 1.377 176.132 174.700 0.092 0.000 1.009 21 T CA 1.170 63.256 62.100 -0.024 0.000 0.907 21 T CB 0.999 69.688 68.868 -0.298 0.000 1.120 21 T HN 0.748 nan 8.240 nan 0.000 0.534 22 E N 1.359 121.615 120.200 0.092 0.000 2.265 22 E HA -0.115 4.235 4.350 0.000 0.000 0.196 22 E C 0.654 177.320 176.600 0.110 0.000 0.996 22 E CA 0.483 56.933 56.400 0.084 0.000 0.832 22 E CB 0.260 30.006 29.700 0.075 0.000 0.756 22 E HN 0.157 nan 8.360 nan 0.000 0.491 23 R N 0.525 121.134 120.500 0.182 0.000 2.695 23 R HA 0.243 4.583 4.340 0.000 0.000 0.288 23 R C -1.940 174.516 176.300 0.260 0.000 1.344 23 R CA -0.378 55.805 56.100 0.138 0.000 1.005 23 R CB 1.004 31.320 30.300 0.027 0.000 1.233 23 R HN -0.063 nan 8.270 nan 0.000 0.442 24 V N 3.929 123.988 119.914 0.242 0.000 2.630 24 V HA 0.628 4.748 4.120 0.000 0.000 0.305 24 V C 0.332 176.535 176.094 0.181 0.000 1.046 24 V CA -0.829 61.629 62.300 0.262 0.000 0.934 24 V CB 2.107 34.112 31.823 0.304 0.000 1.003 24 V HN 0.502 nan 8.190 nan 0.000 0.451 25 R N 2.194 122.807 120.500 0.187 0.000 2.628 25 R HA 0.558 4.898 4.340 0.000 0.000 0.288 25 R C -2.073 174.405 176.300 0.297 0.000 0.980 25 R CA -0.544 55.698 56.100 0.235 0.000 0.891 25 R CB 1.890 32.344 30.300 0.256 0.000 1.188 25 R HN 0.623 nan 8.270 nan 0.000 0.450 26 F N 5.398 125.463 119.950 0.192 0.000 2.495 26 F HA 0.559 5.086 4.527 0.000 0.000 0.327 26 F C -1.650 174.333 175.800 0.304 0.000 1.103 26 F CA -0.800 57.345 58.000 0.243 0.000 0.949 26 F CB 1.142 40.308 39.000 0.277 0.000 1.142 26 F HN 0.193 nan 8.300 nan 0.000 0.457 27 L N 5.776 126.627 121.223 -0.621 0.000 2.422 27 L HA 0.365 4.705 4.340 0.000 0.000 0.264 27 L C -1.175 175.361 176.870 -0.555 0.000 0.984 27 L CA -0.700 53.888 54.840 -0.419 0.000 0.819 27 L CB 1.899 43.910 42.059 -0.080 0.000 1.330 27 L HN 0.768 nan 8.230 nan 0.000 0.410 28 H N 2.932 121.776 119.070 -0.375 0.000 2.658 28 H HA 0.532 5.089 4.556 0.000 0.000 0.337 28 H C -0.901 174.330 175.328 -0.161 0.000 1.009 28 H CA -0.729 55.152 56.048 -0.277 0.000 1.231 28 H CB 1.383 31.122 29.762 -0.038 0.000 1.508 28 H HN 0.545 nan 8.280 nan 0.000 0.517 29 R N 3.789 124.201 120.500 -0.147 0.000 2.360 29 R HA 0.128 4.468 4.340 0.000 0.000 0.318 29 R C -1.033 175.138 176.300 -0.215 0.000 0.950 29 R CA -0.743 55.251 56.100 -0.177 0.000 0.837 29 R CB 1.539 31.788 30.300 -0.085 0.000 1.165 29 R HN 0.577 nan 8.270 nan 0.000 0.458 30 D N 4.496 124.760 120.400 -0.226 0.000 2.249 30 D HA 0.290 4.930 4.640 0.000 0.000 0.246 30 D C -0.556 175.745 176.300 0.001 0.000 1.114 30 D CA -0.202 53.743 54.000 -0.092 0.000 0.854 30 D CB 0.954 41.732 40.800 -0.037 0.000 1.132 30 D HN 0.421 nan 8.370 nan 0.000 0.461 31 I N 3.515 124.116 120.570 0.051 0.000 2.545 31 I HA 0.196 4.366 4.170 0.000 0.000 0.292 31 I C -1.094 175.129 176.117 0.177 0.000 1.040 31 I CA -1.100 60.251 61.300 0.085 0.000 1.068 31 I CB 2.058 40.087 38.000 0.050 0.000 1.251 31 I HN 0.327 nan 8.210 nan 0.000 0.424 32 Y N 6.949 127.260 120.300 0.019 0.000 2.335 32 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 32 Y C 0.873 176.796 175.900 0.037 0.000 0.977 32 Y CA -0.764 57.352 58.100 0.028 0.000 1.114 32 Y CB 0.645 39.111 38.460 0.009 0.000 1.182 32 Y HN 0.740 nan 8.280 nan 0.000 0.463 33 N N 3.084 121.561 118.700 -0.371 0.000 3.347 33 N HA -0.393 4.347 4.740 0.000 0.000 0.188 33 N C 0.620 176.044 175.510 -0.143 0.000 0.246 33 N CA 2.452 55.290 53.050 -0.352 0.000 2.183 33 N CB -0.739 37.397 38.487 -0.587 0.000 1.294 33 N HN 0.848 nan 8.380 nan 0.000 0.397 34 Q N 1.800 121.523 119.800 -0.127 0.000 1.985 34 Q HA 0.125 4.465 4.340 0.000 0.000 0.199 34 Q C -1.240 174.743 176.000 -0.030 0.000 0.776 34 Q CA -0.060 55.709 55.803 -0.057 0.000 0.988 34 Q CB 0.738 29.445 28.738 -0.053 0.000 1.224 34 Q HN 0.606 nan 8.270 nan 0.000 0.432 35 E N -0.139 120.051 120.200 -0.017 0.000 2.248 35 E HA 0.323 4.673 4.350 0.000 0.000 0.267 35 E C -1.073 175.549 176.600 0.035 0.000 0.877 35 E CA -0.877 55.530 56.400 0.011 0.000 0.759 35 E CB 1.716 31.427 29.700 0.018 0.000 1.182 35 E HN 0.109 nan 8.360 nan 0.000 0.418 36 E N 3.162 123.375 120.200 0.021 0.000 2.223 36 E HA -0.015 4.335 4.350 0.000 0.000 0.282 36 E C -0.276 176.338 176.600 0.024 0.000 1.046 36 E CA -0.190 56.221 56.400 0.018 0.000 0.857 36 E CB 0.605 30.304 29.700 -0.002 0.000 1.055 36 E HN 0.705 nan 8.360 nan 0.000 0.409 37 D N 4.494 124.915 120.400 0.035 0.000 2.463 37 D HA -0.004 4.636 4.640 0.000 0.000 0.237 37 D C 0.472 176.790 176.300 0.030 0.000 1.013 37 D CA -0.188 53.832 54.000 0.034 0.000 0.910 37 D CB 0.306 41.133 40.800 0.046 0.000 1.080 37 D HN 0.272 nan 8.370 nan 0.000 0.498 38 L N 0.634 121.877 121.223 0.033 0.000 2.346 38 L HA 0.546 4.886 4.340 0.000 0.000 0.274 38 L C -1.042 175.840 176.870 0.020 0.000 1.007 38 L CA -0.662 54.224 54.840 0.077 0.000 0.818 38 L CB 1.827 43.967 42.059 0.136 0.000 1.284 38 L HN -0.020 nan 8.230 nan 0.000 0.424 39 R N 4.378 124.901 120.500 0.039 0.000 2.523 39 R HA 0.267 4.607 4.340 0.000 0.000 0.278 39 R C -2.306 173.871 176.300 -0.206 0.000 1.150 39 R CA -0.506 55.540 56.100 -0.089 0.000 0.987 39 R CB 1.144 31.399 30.300 -0.075 0.000 1.232 39 R HN 0.604 nan 8.270 nan 0.000 0.424 40 F N 4.333 123.985 119.950 -0.497 0.000 2.404 40 F HA 0.394 4.921 4.527 0.000 0.000 0.354 40 F C -0.588 175.059 175.800 -0.256 0.000 1.122 40 F CA -0.573 57.069 58.000 -0.597 0.000 1.080 40 F CB 1.067 39.538 39.000 -0.882 0.000 1.131 40 F HN 0.391 nan 8.300 nan 0.000 0.471 41 D N 3.450 123.380 120.400 -0.783 0.000 2.308 41 D HA 0.119 4.759 4.640 0.000 0.000 0.242 41 D C 0.859 176.809 176.300 -0.583 0.000 1.059 41 D CA 0.058 53.794 54.000 -0.440 0.000 0.830 41 D CB 2.133 42.763 40.800 -0.285 0.000 1.161 41 D HN 0.671 nan 8.370 nan 0.000 0.494 42 S N 2.528 118.220 115.700 -0.012 0.000 2.442 42 S HA -0.168 4.302 4.470 0.000 0.000 0.236 42 S C 0.868 175.487 174.600 0.032 0.000 1.007 42 S CA 0.858 59.196 58.200 0.231 0.000 0.965 42 S CB 0.116 63.574 63.200 0.429 0.000 0.773 42 S HN 0.413 nan 8.310 nan 0.000 0.504 43 D N 0.594 120.965 120.400 -0.047 0.000 2.340 43 D HA 0.191 4.831 4.640 0.000 0.000 0.220 43 D C 1.446 177.687 176.300 -0.098 0.000 1.039 43 D CA 0.271 54.238 54.000 -0.055 0.000 0.866 43 D CB 0.523 41.289 40.800 -0.055 0.000 0.913 43 D HN 0.431 nan 8.370 nan 0.000 0.523 44 V N -1.234 118.568 119.914 -0.187 0.000 3.455 44 V HA 0.329 4.449 4.120 0.000 0.000 0.250 44 V C 1.930 177.923 176.094 -0.168 0.000 1.230 44 V CA 0.763 62.956 62.300 -0.178 0.000 1.105 44 V CB 0.738 32.428 31.823 -0.220 0.000 0.850 44 V HN 0.282 nan 8.190 nan 0.000 0.461 45 G N 1.513 110.158 108.800 -0.257 0.000 2.579 45 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 45 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 45 G C 0.366 175.257 174.900 -0.016 0.000 1.201 45 G CA 0.384 45.440 45.100 -0.074 0.000 0.710 45 G HN 0.679 nan 8.290 nan 0.000 0.516 46 E N -0.448 119.701 120.200 -0.085 0.000 2.390 46 E HA 0.710 5.060 4.350 0.000 0.000 0.249 46 E C -0.738 175.889 176.600 0.044 0.000 0.981 46 E CA -1.272 55.206 56.400 0.130 0.000 0.860 46 E CB 1.106 30.886 29.700 0.134 0.000 1.278 46 E HN 0.242 nan 8.360 nan 0.000 0.416 47 Y N -0.129 120.274 120.300 0.171 0.000 2.307 47 Y HA 0.364 4.914 4.550 0.000 0.000 0.324 47 Y C 0.217 176.154 175.900 0.061 0.000 1.238 47 Y CA -0.333 57.874 58.100 0.180 0.000 1.280 47 Y CB 1.150 39.785 38.460 0.292 0.000 1.248 47 Y HN 0.235 nan 8.280 nan 0.000 0.508 48 R N 1.455 122.041 120.500 0.144 0.000 2.628 48 R HA 0.666 5.006 4.340 0.000 0.000 0.288 48 R C -1.295 175.054 176.300 0.082 0.000 0.980 48 R CA -1.229 54.913 56.100 0.070 0.000 0.891 48 R CB 1.825 32.121 30.300 -0.007 0.000 1.188 48 R HN 0.692 nan 8.270 nan 0.000 0.450 49 A N 2.777 125.631 122.820 0.056 0.000 2.260 49 A HA 0.374 4.694 4.320 0.000 0.000 0.312 49 A C 1.102 178.696 177.584 0.017 0.000 1.321 49 A CA -0.600 51.461 52.037 0.039 0.000 0.928 49 A CB 0.446 19.457 19.000 0.018 0.000 1.158 49 A HN 0.489 nan 8.150 nan 0.000 0.542 50 V N 2.424 122.347 119.914 0.014 0.000 2.237 50 V HA -0.094 4.026 4.120 0.000 0.000 0.245 50 V C 1.717 177.814 176.094 0.005 0.000 1.046 50 V CA 2.391 64.694 62.300 0.005 0.000 1.007 50 V CB -1.026 30.798 31.823 0.002 0.000 0.638 50 V HN 0.957 nan 8.190 nan 0.000 0.445 51 T N -3.217 111.343 114.554 0.010 0.000 2.940 51 T HA 0.318 4.668 4.350 0.000 0.000 0.288 51 T C 0.707 175.409 174.700 0.002 0.000 1.033 51 T CA -0.633 61.472 62.100 0.009 0.000 1.033 51 T CB 1.934 70.814 68.868 0.020 0.000 1.079 51 T HN 0.115 nan 8.240 nan 0.000 0.496 52 E N 0.316 120.514 120.200 -0.003 0.000 2.339 52 E HA -0.109 4.241 4.350 0.000 0.000 0.201 52 E C 1.657 178.242 176.600 -0.025 0.000 1.015 52 E CA 0.534 56.925 56.400 -0.015 0.000 0.841 52 E CB -0.369 29.322 29.700 -0.015 0.000 0.754 52 E HN 0.607 nan 8.360 nan 0.000 0.508 53 L N -0.173 121.040 121.223 -0.016 0.000 2.191 53 L HA -0.059 4.281 4.340 0.000 0.000 0.212 53 L C 1.987 178.825 176.870 -0.054 0.000 1.103 53 L CA 1.838 56.657 54.840 -0.034 0.000 0.769 53 L CB -0.382 41.676 42.059 -0.002 0.000 0.908 53 L HN 0.134 nan 8.230 nan 0.000 0.438 54 G N -2.112 106.668 108.800 -0.033 0.000 2.796 54 G HA2 -0.118 3.842 3.960 0.000 0.000 0.210 54 G HA3 -0.118 3.842 3.960 0.000 0.000 0.210 54 G C 1.526 176.387 174.900 -0.066 0.000 1.146 54 G CA 0.390 45.465 45.100 -0.041 0.000 0.779 54 G HN 0.278 nan 8.290 nan 0.000 0.535 55 R N 1.532 122.000 120.500 -0.053 0.000 2.259 55 R HA -0.227 4.113 4.340 0.000 0.000 0.247 55 R C -0.259 175.986 176.300 -0.092 0.000 1.114 55 R CA 2.814 58.880 56.100 -0.056 0.000 0.926 55 R CB -1.304 28.966 30.300 -0.050 0.000 0.937 55 R HN 0.336 nan 8.270 nan 0.000 0.434 56 P HA -0.093 nan 4.420 nan 0.000 0.210 56 P C 0.512 177.656 177.300 -0.259 0.000 1.189 56 P CA 1.985 64.982 63.100 -0.171 0.000 0.920 56 P CB -0.157 31.430 31.700 -0.190 0.000 0.782 57 D N -0.533 119.654 120.400 -0.355 0.000 2.177 57 D HA -0.241 4.399 4.640 0.000 0.000 0.189 57 D C 2.058 177.951 176.300 -0.679 0.000 1.002 57 D CA 2.097 55.700 54.000 -0.661 0.000 0.845 57 D CB -1.189 39.331 40.800 -0.468 0.000 0.960 57 D HN 0.050 nan 8.370 nan 0.000 0.447 58 A N 0.778 123.422 122.820 -0.293 0.000 1.869 58 A HA -0.296 4.024 4.320 0.000 0.000 0.218 58 A C 2.019 179.553 177.584 -0.082 0.000 1.203 58 A CA 2.062 54.050 52.037 -0.081 0.000 0.638 58 A CB -0.887 18.147 19.000 0.056 0.000 0.831 58 A HN 0.286 nan 8.150 nan 0.000 0.450 59 E N -2.244 117.911 120.200 -0.075 0.000 2.333 59 E HA -0.189 4.161 4.350 0.000 0.000 0.198 59 E C 1.642 178.215 176.600 -0.044 0.000 1.007 59 E CA 1.220 57.597 56.400 -0.038 0.000 0.845 59 E CB -0.181 29.502 29.700 -0.030 0.000 0.766 59 E HN 0.822 nan 8.360 nan 0.000 0.507 60 Y N -0.429 119.703 120.300 -0.280 0.000 2.190 60 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 60 Y C 1.729 177.528 175.900 -0.168 0.000 1.115 60 Y CA 0.964 58.891 58.100 -0.289 0.000 1.107 60 Y CB -0.728 37.430 38.460 -0.502 0.000 1.033 60 Y HN 0.018 nan 8.280 nan 0.000 0.502 61 W N 1.477 122.475 121.300 -0.502 0.000 2.277 61 W HA -0.372 4.288 4.660 -0.000 0.000 0.327 61 W C 2.126 178.341 176.519 -0.506 0.000 1.284 61 W CA 1.317 58.190 57.345 -0.787 0.000 1.277 61 W CB -0.745 28.059 29.460 -1.093 0.000 1.141 61 W HN 0.200 nan 8.180 nan 0.000 0.482 62 N N 0.189 118.884 118.700 -0.007 0.000 2.443 62 N HA -0.168 4.572 4.740 0.000 0.000 0.184 62 N C 1.814 177.308 175.510 -0.027 0.000 1.037 62 N CA 1.240 54.323 53.050 0.055 0.000 0.896 62 N CB -0.329 38.220 38.487 0.104 0.000 0.959 62 N HN 0.170 nan 8.380 nan 0.000 0.442 63 S N 1.179 116.793 115.700 -0.143 0.000 2.368 63 S HA -0.192 4.278 4.470 0.000 0.000 0.225 63 S C 0.992 175.528 174.600 -0.107 0.000 1.030 63 S CA 0.628 58.745 58.200 -0.137 0.000 0.999 63 S CB -0.286 62.786 63.200 -0.212 0.000 0.844 63 S HN 0.396 nan 8.310 nan 0.000 0.459 64 Q N 0.616 120.324 119.800 -0.153 0.000 2.421 64 Q HA 0.391 4.731 4.340 0.000 0.000 0.242 64 Q C -0.643 175.371 176.000 0.023 0.000 1.024 64 Q CA -0.936 54.837 55.803 -0.050 0.000 0.891 64 Q CB 0.904 29.617 28.738 -0.041 0.000 1.222 64 Q HN -0.016 nan 8.270 nan 0.000 0.483 65 K N 2.386 122.809 120.400 0.037 0.000 2.773 65 K HA -0.077 4.243 4.320 0.000 0.000 0.222 65 K C -0.149 176.492 176.600 0.068 0.000 0.985 65 K CA 0.453 56.778 56.287 0.063 0.000 1.126 65 K CB -0.053 32.477 32.500 0.051 0.000 0.919 65 K HN 0.741 nan 8.250 nan 0.000 0.487 66 D N -0.729 119.719 120.400 0.079 0.000 2.943 66 D HA 0.024 4.664 4.640 0.000 0.000 0.282 66 D C 1.446 177.803 176.300 0.095 0.000 1.148 66 D CA 0.074 54.113 54.000 0.065 0.000 1.006 66 D CB -0.053 40.782 40.800 0.058 0.000 1.168 66 D HN 0.135 nan 8.370 nan 0.000 0.450 67 F N 0.465 120.374 119.950 -0.069 0.000 2.102 67 F HA -0.100 4.427 4.527 0.000 0.000 0.298 67 F C 1.914 177.657 175.800 -0.096 0.000 1.105 67 F CA 0.605 58.528 58.000 -0.128 0.000 1.239 67 F CB 0.078 38.970 39.000 -0.178 0.000 0.991 67 F HN 0.059 nan 8.300 nan 0.000 0.474 68 L N 0.823 122.223 121.223 0.296 0.000 2.362 68 L HA -0.145 4.195 4.340 0.000 0.000 0.219 68 L C 1.806 178.800 176.870 0.206 0.000 1.134 68 L CA 1.734 56.730 54.840 0.259 0.000 0.807 68 L CB -0.690 41.493 42.059 0.207 0.000 0.927 68 L HN 0.189 nan 8.230 nan 0.000 0.447 69 E N -1.312 118.967 120.200 0.132 0.000 2.364 69 E HA -0.118 4.232 4.350 0.000 0.000 0.196 69 E C 1.755 178.364 176.600 0.016 0.000 0.990 69 E CA 0.470 56.918 56.400 0.080 0.000 0.886 69 E CB -0.058 29.676 29.700 0.056 0.000 0.866 69 E HN 0.457 nan 8.360 nan 0.000 0.493 70 D N 0.115 120.505 120.400 -0.016 0.000 2.149 70 D HA -0.095 4.545 4.640 0.000 0.000 0.201 70 D C 1.588 177.773 176.300 -0.190 0.000 0.972 70 D CA 0.779 54.706 54.000 -0.121 0.000 0.835 70 D CB 0.211 40.888 40.800 -0.205 0.000 0.966 70 D HN 0.022 nan 8.370 nan 0.000 0.476 71 R N 0.248 120.638 120.500 -0.183 0.000 2.115 71 R HA 0.030 4.370 4.340 0.000 0.000 0.226 71 R C 2.370 178.444 176.300 -0.377 0.000 1.100 71 R CA 0.332 56.201 56.100 -0.385 0.000 0.980 71 R CB -0.427 29.551 30.300 -0.537 0.000 0.875 71 R HN 0.150 nan 8.270 nan 0.000 0.445 72 R N 0.906 121.347 120.500 -0.098 0.000 2.094 72 R HA -0.086 4.254 4.340 0.000 0.000 0.239 72 R C 1.984 178.292 176.300 0.012 0.000 1.137 72 R CA 1.995 58.158 56.100 0.105 0.000 0.943 72 R CB -0.500 29.891 30.300 0.152 0.000 0.850 72 R HN 0.230 nan 8.270 nan 0.000 0.433 73 A N -0.207 122.579 122.820 -0.056 0.000 2.235 73 A HA 0.160 4.480 4.320 0.000 0.000 0.208 73 A C 1.958 179.474 177.584 -0.113 0.000 1.172 73 A CA 0.936 52.940 52.037 -0.056 0.000 0.786 73 A CB -0.472 18.501 19.000 -0.046 0.000 0.804 73 A HN 0.420 nan 8.150 nan 0.000 0.479 74 A N 0.254 122.909 122.820 -0.275 0.000 2.019 74 A HA -0.041 4.279 4.320 0.000 0.000 0.219 74 A C 2.209 179.707 177.584 -0.143 0.000 1.164 74 A CA 1.751 53.566 52.037 -0.369 0.000 0.644 74 A CB -1.159 17.194 19.000 -1.079 0.000 0.805 74 A HN 1.198 nan 8.150 nan 0.000 0.449 75 V N -2.301 117.569 119.914 -0.073 0.000 2.546 75 V HA -0.262 3.858 4.120 0.000 0.000 0.254 75 V C 1.453 177.626 176.094 0.131 0.000 1.076 75 V CA 2.554 64.916 62.300 0.102 0.000 1.087 75 V CB -0.590 31.316 31.823 0.137 0.000 0.674 75 V HN 0.501 nan 8.190 nan 0.000 0.470 76 D N 0.455 120.903 120.400 0.081 0.000 2.995 76 D HA 0.005 4.645 4.640 0.000 0.000 0.289 76 D C 2.473 178.829 176.300 0.094 0.000 1.116 76 D CA 1.819 55.876 54.000 0.093 0.000 0.994 76 D CB -0.315 40.520 40.800 0.060 0.000 1.209 76 D HN 0.651 nan 8.370 nan 0.000 0.458 77 T N -1.108 113.469 114.554 0.038 0.000 2.803 77 T HA -0.211 4.139 4.350 0.000 0.000 0.269 77 T C 1.887 176.625 174.700 0.064 0.000 1.052 77 T CA 1.090 63.195 62.100 0.008 0.000 1.136 77 T CB -0.279 68.554 68.868 -0.059 0.000 0.864 77 T HN 0.137 nan 8.240 nan 0.000 0.467 78 Y N -0.110 120.155 120.300 -0.058 0.000 2.583 78 Y HA 0.297 4.847 4.550 0.000 0.000 0.270 78 Y C 2.578 178.569 175.900 0.151 0.000 1.113 78 Y CA -0.501 57.590 58.100 -0.014 0.000 1.307 78 Y CB -0.345 38.017 38.460 -0.162 0.000 1.369 78 Y HN 0.256 nan 8.280 nan 0.000 0.506 79 c N 1.481 120.141 118.600 0.100 0.000 3.206 79 c HA -0.128 4.442 4.570 0.000 0.000 0.294 79 c C 2.616 176.934 174.090 0.381 0.000 1.244 79 c CA 1.662 58.103 56.329 0.187 0.000 1.787 79 c CB -1.259 41.408 42.510 0.262 0.000 2.096 79 c HN 0.540 nan 8.230 nan 0.000 0.449 80 R N -0.397 120.333 120.500 0.384 0.000 2.174 80 R HA -0.228 4.112 4.340 0.000 0.000 0.253 80 R C 2.025 178.415 176.300 0.151 0.000 1.165 80 R CA 2.259 58.513 56.100 0.257 0.000 0.984 80 R CB -0.622 29.775 30.300 0.162 0.000 0.873 80 R HN 0.772 nan 8.270 nan 0.000 0.456 81 H N 0.599 119.717 119.070 0.080 0.000 2.261 81 H HA -0.023 4.533 4.556 0.000 0.000 0.301 81 H C 1.731 177.087 175.328 0.047 0.000 1.067 81 H CA 1.931 58.006 56.048 0.044 0.000 1.297 81 H CB -0.156 29.626 29.762 0.033 0.000 1.377 81 H HN 0.105 nan 8.280 nan 0.000 0.492 82 N N -0.233 118.519 118.700 0.085 0.000 2.334 82 N HA -0.205 4.535 4.740 0.000 0.000 0.187 82 N C 1.610 177.108 175.510 -0.021 0.000 1.016 82 N CA 1.154 54.205 53.050 0.002 0.000 0.879 82 N CB -0.462 37.996 38.487 -0.048 0.000 0.965 82 N HN 0.443 nan 8.380 nan 0.000 0.438 83 Y N 1.370 121.587 120.300 -0.139 0.000 2.089 83 Y HA -0.092 4.458 4.550 -0.000 0.000 0.282 83 Y C 2.451 178.195 175.900 -0.260 0.000 1.139 83 Y CA 1.867 59.797 58.100 -0.283 0.000 1.123 83 Y CB -0.834 37.295 38.460 -0.551 0.000 0.980 83 Y HN 0.002 nan 8.280 nan 0.000 0.493 84 G N -1.125 107.730 108.800 0.092 0.000 2.484 84 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 84 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 84 G C 1.538 176.399 174.900 -0.065 0.000 1.130 84 G CA 0.875 45.973 45.100 -0.002 0.000 0.784 84 G HN 0.336 nan 8.290 nan 0.000 0.543 85 V N 0.521 120.351 119.914 -0.140 0.000 3.140 85 V HA 0.122 4.242 4.120 0.000 0.000 0.269 85 V C 1.951 178.079 176.094 0.056 0.000 1.149 85 V CA 1.650 63.890 62.300 -0.099 0.000 1.162 85 V CB -0.310 31.432 31.823 -0.135 0.000 0.756 85 V HN 0.527 nan 8.190 nan 0.000 0.523 86 G N -0.085 108.715 108.800 0.000 0.000 4.731 86 G HA2 0.063 4.023 3.960 0.000 0.000 0.224 86 G HA3 0.063 4.023 3.960 0.000 0.000 0.224 86 G C 0.585 175.218 174.900 -0.444 0.000 0.955 86 G CA 0.313 45.400 45.100 -0.021 0.000 0.809 86 G HN 0.570 nan 8.290 nan 0.000 0.307 87 E N 0.763 120.841 120.200 -0.203 0.000 2.510 87 E HA -0.028 4.322 4.350 0.000 0.000 0.202 87 E C 1.700 178.218 176.600 -0.136 0.000 1.072 87 E CA 1.312 57.608 56.400 -0.172 0.000 0.883 87 E CB -0.042 29.717 29.700 0.098 0.000 0.818 87 E HN 0.258 nan 8.360 nan 0.000 0.548 88 S N 0.911 116.550 115.700 -0.101 0.000 2.336 88 S HA -0.075 4.395 4.470 0.000 0.000 0.216 88 S C 1.542 176.145 174.600 0.006 0.000 1.032 88 S CA 1.175 59.383 58.200 0.013 0.000 0.973 88 S CB -0.479 62.795 63.200 0.124 0.000 0.888 88 S HN 0.646 nan 8.310 nan 0.000 0.455 89 F N 2.376 122.254 119.950 -0.120 0.000 2.776 89 F HA 0.318 4.845 4.527 0.000 0.000 0.300 89 F C 1.848 177.482 175.800 -0.276 0.000 1.116 89 F CA 0.570 58.447 58.000 -0.205 0.000 1.375 89 F CB -0.869 37.972 39.000 -0.265 0.000 1.109 89 F HN 0.242 nan 8.300 nan 0.000 0.585 90 T N -2.091 112.010 114.554 -0.755 0.000 3.571 90 T HA 0.092 4.442 4.350 0.000 0.000 0.217 90 T C 1.499 176.130 174.700 -0.116 0.000 0.925 90 T CA 0.793 62.617 62.100 -0.460 0.000 1.376 90 T CB -0.941 67.616 68.868 -0.518 0.000 1.375 90 T HN -0.038 nan 8.240 nan 0.000 0.404 91 V N 2.284 122.092 119.914 -0.176 0.000 3.244 91 V HA -0.047 4.073 4.120 0.000 0.000 0.273 91 V C 1.743 177.857 176.094 0.032 0.000 1.180 91 V CA 1.633 63.897 62.300 -0.060 0.000 1.182 91 V CB -1.486 30.252 31.823 -0.143 0.000 0.796 91 V HN 0.608 nan 8.190 nan 0.000 0.543 92 Q N -1.513 118.300 119.800 0.022 0.000 2.040 92 Q HA 0.200 4.540 4.340 0.000 0.000 0.212 92 Q C 1.063 177.118 176.000 0.092 0.000 0.766 92 Q CA -0.353 55.488 55.803 0.063 0.000 0.967 92 Q CB 0.971 29.730 28.738 0.035 0.000 1.202 92 Q HN 0.581 nan 8.270 nan 0.000 0.446 93 R N 1.568 122.115 120.500 0.078 0.000 2.924 93 R HA 0.150 4.490 4.340 0.000 0.000 0.272 93 R C -0.613 175.831 176.300 0.241 0.000 1.012 93 R CA 0.811 56.954 56.100 0.071 0.000 1.171 93 R CB 0.517 30.742 30.300 -0.125 0.000 1.086 93 R HN -0.015 nan 8.270 nan 0.000 0.489 94 R N 1.063 121.702 120.500 0.231 0.000 3.321 94 R HA 0.186 4.526 4.340 0.000 0.000 0.285 94 R C -1.661 174.767 176.300 0.213 0.000 1.149 94 R CA -0.450 55.833 56.100 0.306 0.000 1.191 94 R CB 1.587 32.028 30.300 0.235 0.000 1.276 94 R HN 0.335 nan 8.270 nan 0.000 0.429 95 V N 1.816 121.879 119.914 0.250 0.000 2.732 95 V HA 0.392 4.512 4.120 0.000 0.000 0.310 95 V C 0.115 176.229 176.094 0.034 0.000 1.053 95 V CA -0.705 61.681 62.300 0.144 0.000 0.957 95 V CB 1.953 33.888 31.823 0.186 0.000 1.018 95 V HN 0.619 nan 8.190 nan 0.000 0.452 96 E N 3.355 123.565 120.200 0.017 0.000 2.197 96 E HA 0.385 4.735 4.350 0.000 0.000 0.281 96 E C -2.551 174.054 176.600 0.009 0.000 0.995 96 E CA -2.003 54.374 56.400 -0.039 0.000 0.808 96 E CB 1.648 31.346 29.700 -0.003 0.000 1.093 96 E HN 0.440 nan 8.360 nan 0.000 0.394 97 P HA -0.041 nan 4.420 nan 0.000 0.264 97 P C -1.209 176.148 177.300 0.094 0.000 1.183 97 P CA 0.374 63.549 63.100 0.124 0.000 0.763 97 P CB 0.366 32.080 31.700 0.024 0.000 0.807 98 K N 2.971 123.447 120.400 0.128 0.000 2.419 98 K HA 0.308 4.628 4.320 0.000 0.000 0.244 98 K C -1.049 175.614 176.600 0.105 0.000 1.045 98 K CA -0.560 55.782 56.287 0.092 0.000 1.004 98 K CB 0.329 32.878 32.500 0.082 0.000 1.376 98 K HN 0.163 nan 8.250 nan 0.000 0.460 99 V N 2.657 122.620 119.914 0.082 0.000 2.583 99 V HA 0.275 4.395 4.120 0.000 0.000 0.287 99 V C 0.452 176.602 176.094 0.093 0.000 1.051 99 V CA -0.314 62.033 62.300 0.079 0.000 1.010 99 V CB 1.284 33.125 31.823 0.030 0.000 0.988 99 V HN 0.790 nan 8.190 nan 0.000 0.478 100 T N 3.510 118.140 114.554 0.127 0.000 2.900 100 T HA 0.724 5.074 4.350 0.000 0.000 0.303 100 T C -1.441 173.390 174.700 0.218 0.000 1.142 100 T CA -0.477 61.728 62.100 0.175 0.000 1.007 100 T CB 1.953 70.940 68.868 0.198 0.000 1.156 100 T HN 0.374 nan 8.240 nan 0.000 0.490 101 V N 4.694 124.765 119.914 0.262 0.000 2.638 101 V HA 0.792 4.912 4.120 0.000 0.000 0.306 101 V C -1.500 174.775 176.094 0.301 0.000 1.052 101 V CA -0.714 61.731 62.300 0.243 0.000 0.885 101 V CB 1.435 33.425 31.823 0.278 0.000 0.999 101 V HN 0.998 nan 8.190 nan 0.000 0.424 102 Y N 3.713 124.016 120.300 0.005 0.000 2.521 102 Y HA 0.834 5.385 4.550 0.000 0.000 0.332 102 Y C -3.341 172.426 175.900 -0.222 0.000 1.121 102 Y CA -2.780 55.280 58.100 -0.067 0.000 1.037 102 Y CB 1.401 39.870 38.460 0.015 0.000 1.330 102 Y HN 0.397 nan 8.280 nan 0.000 0.452 103 P HA 0.637 nan 4.420 nan 0.000 0.289 103 P C -1.137 176.111 177.300 -0.086 0.000 1.299 103 P CA -0.373 62.513 63.100 -0.356 0.000 0.766 103 P CB 0.904 32.371 31.700 -0.387 0.000 1.226 104 A N 0.306 123.054 122.820 -0.120 0.000 2.393 104 A HA 0.607 4.927 4.320 0.000 0.000 0.306 104 A C -0.681 176.884 177.584 -0.030 0.000 1.050 104 A CA -0.776 51.255 52.037 -0.009 0.000 0.724 104 A CB 0.769 19.750 19.000 -0.031 0.000 1.248 104 A HN 0.640 nan 8.150 nan 0.000 0.424 105 R N 0.700 121.207 120.500 0.012 0.000 3.118 105 R HA -0.158 4.182 4.340 0.000 0.000 0.238 105 R C -0.398 175.893 176.300 -0.015 0.000 0.884 105 R CA 1.698 57.803 56.100 0.009 0.000 0.601 105 R CB -3.097 27.211 30.300 0.014 0.000 1.009 105 R HN 0.424 nan 8.270 nan 0.000 0.478 106 T N 0.429 114.975 114.554 -0.013 0.000 3.269 106 T HA 0.124 4.474 4.350 0.000 0.000 0.269 106 T C 0.334 175.057 174.700 0.039 0.000 0.993 106 T CA -0.475 61.612 62.100 -0.022 0.000 0.909 106 T CB 0.395 69.221 68.868 -0.070 0.000 1.115 106 T HN 0.251 nan 8.240 nan 0.000 0.543 107 Q N 1.205 121.031 119.800 0.042 0.000 2.452 107 Q HA 0.096 4.436 4.340 0.000 0.000 0.214 107 Q C 0.325 176.350 176.000 0.041 0.000 0.966 107 Q CA 0.423 56.254 55.803 0.046 0.000 0.964 107 Q CB -0.489 28.269 28.738 0.033 0.000 0.992 107 Q HN 0.303 nan 8.270 nan 0.000 0.517 108 T N 1.818 116.410 114.554 0.063 0.000 3.658 108 T HA 0.210 4.560 4.350 0.000 0.000 0.245 108 T C -0.005 174.796 174.700 0.168 0.000 1.292 108 T CA -0.692 61.449 62.100 0.068 0.000 1.598 108 T CB 0.260 69.114 68.868 -0.024 0.000 0.861 108 T HN 0.125 nan 8.240 nan 0.000 0.663 109 L N 0.568 121.859 121.223 0.114 0.000 2.467 109 L HA 0.518 4.858 4.340 0.000 0.000 0.270 109 L C 0.505 177.445 176.870 0.118 0.000 1.205 109 L CA 0.309 55.220 54.840 0.119 0.000 0.828 109 L CB -0.369 41.771 42.059 0.136 0.000 1.101 109 L HN 0.706 nan 8.230 nan 0.000 0.479 110 Q N -1.008 118.858 119.800 0.111 0.000 2.435 110 Q HA -0.133 4.207 4.340 0.000 0.000 0.170 110 Q C -0.310 175.777 176.000 0.145 0.000 0.583 110 Q CA 1.412 57.277 55.803 0.103 0.000 1.334 110 Q CB -1.286 27.498 28.738 0.077 0.000 1.013 110 Q HN 1.088 nan 8.270 nan 0.000 1.056 111 H N -0.247 118.813 119.070 -0.018 0.000 2.930 111 H HA 0.284 4.840 4.556 0.000 0.000 0.371 111 H C -0.051 175.225 175.328 -0.088 0.000 1.169 111 H CA -0.016 56.023 56.048 -0.016 0.000 1.157 111 H CB 0.784 30.540 29.762 -0.009 0.000 1.789 111 H HN 0.228 nan 8.280 nan 0.000 0.547 112 H N 2.945 121.808 119.070 -0.345 0.000 3.166 112 H HA -0.222 4.334 4.556 0.000 0.000 0.313 112 H C -1.125 173.942 175.328 -0.436 0.000 1.017 112 H CA 1.615 57.441 56.048 -0.369 0.000 1.271 112 H CB 0.402 29.978 29.762 -0.310 0.000 1.130 112 H HN 0.802 nan 8.280 nan 0.000 0.614 113 N N 0.555 119.088 118.700 -0.278 0.000 3.526 113 N HA 0.555 5.295 4.740 0.000 0.000 0.328 113 N C -1.928 173.454 175.510 -0.213 0.000 1.601 113 N CA -0.325 52.517 53.050 -0.347 0.000 0.834 113 N CB 1.313 39.578 38.487 -0.370 0.000 1.983 113 N HN 0.584 nan 8.380 nan 0.000 0.579 114 L N 1.435 122.467 121.223 -0.319 0.000 2.969 114 L HA 0.471 4.811 4.340 0.000 0.000 0.250 114 L C -2.128 174.478 176.870 -0.440 0.000 0.953 114 L CA -0.249 54.395 54.840 -0.326 0.000 1.066 114 L CB 0.740 42.680 42.059 -0.199 0.000 1.497 114 L HN 0.370 nan 8.230 nan 0.000 0.512 115 L N 4.742 125.603 121.223 -0.603 0.000 2.350 115 L HA 0.670 5.010 4.340 0.000 0.000 0.275 115 L C -0.172 176.403 176.870 -0.492 0.000 1.099 115 L CA -0.313 54.112 54.840 -0.690 0.000 0.808 115 L CB 1.715 43.212 42.059 -0.938 0.000 1.149 115 L HN 0.332 nan 8.230 nan 0.000 0.442 116 V N 1.615 121.246 119.914 -0.471 0.000 2.409 116 V HA 0.296 4.416 4.120 0.000 0.000 0.291 116 V C -0.472 175.526 176.094 -0.159 0.000 1.020 116 V CA -0.692 61.381 62.300 -0.379 0.000 0.848 116 V CB 1.728 33.082 31.823 -0.781 0.000 0.990 116 V HN 0.879 nan 8.190 nan 0.000 0.430 117 c N 4.620 123.319 118.600 0.164 0.000 2.239 117 c HA 0.552 5.122 4.570 0.000 0.000 0.325 117 c C 0.915 175.051 174.090 0.076 0.000 1.231 117 c CA -0.199 56.207 56.329 0.128 0.000 1.652 117 c CB 0.045 42.558 42.510 0.004 0.000 2.284 117 c HN 0.904 nan 8.230 nan 0.000 0.499 118 S N 5.104 120.874 115.700 0.118 0.000 2.695 118 S HA 0.340 4.810 4.470 0.000 0.000 0.275 118 S C -0.238 174.467 174.600 0.175 0.000 1.203 118 S CA -0.393 57.917 58.200 0.183 0.000 1.061 118 S CB -0.046 63.360 63.200 0.342 0.000 1.152 118 S HN 0.687 nan 8.310 nan 0.000 0.495 119 V N 7.228 127.246 119.914 0.174 0.000 2.326 119 V HA 0.247 4.367 4.120 0.000 0.000 0.249 119 V C 0.011 176.321 176.094 0.361 0.000 1.114 119 V CA -0.552 61.886 62.300 0.230 0.000 1.028 119 V CB -0.609 31.324 31.823 0.184 0.000 1.170 119 V HN 0.713 nan 8.190 nan 0.000 0.494 120 N N 3.472 122.323 118.700 0.252 0.000 2.417 120 N HA 0.547 5.287 4.740 0.000 0.000 0.300 120 N C 1.031 176.615 175.510 0.124 0.000 1.102 120 N CA 0.135 53.283 53.050 0.164 0.000 0.886 120 N CB 1.936 40.485 38.487 0.104 0.000 1.203 120 N HN 0.669 nan 8.380 nan 0.000 0.496 121 G N 0.224 109.007 108.800 -0.029 0.000 2.157 121 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 121 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 121 G C -0.001 174.914 174.900 0.024 0.000 0.979 121 G CA 0.384 45.472 45.100 -0.020 0.000 0.650 121 G HN 0.614 nan 8.290 nan 0.000 0.529 122 F N -1.137 118.877 119.950 0.107 0.000 2.373 122 F HA 0.741 5.268 4.527 0.000 0.000 0.302 122 F C 1.314 177.290 175.800 0.294 0.000 1.247 122 F CA -0.588 57.441 58.000 0.047 0.000 1.169 122 F CB 0.272 39.202 39.000 -0.117 0.000 1.309 122 F HN 0.026 nan 8.300 nan 0.000 0.537 123 Y N 0.076 120.662 120.300 0.476 0.000 3.052 123 Y HA 0.380 4.931 4.550 0.000 0.000 0.176 123 Y C -2.193 174.106 175.900 0.664 0.000 0.916 123 Y CA -0.714 57.705 58.100 0.532 0.000 1.720 123 Y CB -0.502 38.194 38.460 0.394 0.000 1.299 123 Y HN 0.316 nan 8.280 nan 0.000 0.428 124 P HA -0.105 nan 4.420 nan 0.000 0.255 124 P C 0.575 177.680 177.300 -0.324 0.000 1.132 124 P CA 1.701 64.611 63.100 -0.316 0.000 0.766 124 P CB 0.296 32.026 31.700 0.049 0.000 0.715 125 G N 3.666 112.102 108.800 -0.607 0.000 2.732 125 G HA2 -0.337 3.623 3.960 0.000 0.000 0.222 125 G HA3 -0.337 3.623 3.960 0.000 0.000 0.222 125 G C 0.783 175.411 174.900 -0.454 0.000 1.203 125 G CA 0.676 45.279 45.100 -0.828 0.000 0.780 125 G HN 0.669 nan 8.290 nan 0.000 0.621 126 S N -0.104 115.371 115.700 -0.374 0.000 2.643 126 S HA 0.229 4.699 4.470 0.000 0.000 0.310 126 S C -0.135 174.197 174.600 -0.448 0.000 1.253 126 S CA 0.719 58.716 58.200 -0.337 0.000 1.047 126 S CB -0.174 62.858 63.200 -0.281 0.000 0.767 126 S HN 0.601 nan 8.310 nan 0.000 0.498 127 I N 2.363 122.722 120.570 -0.352 0.000 2.857 127 I HA 0.414 4.584 4.170 0.000 0.000 0.304 127 I C -1.717 174.257 176.117 -0.239 0.000 1.643 127 I CA -0.583 60.494 61.300 -0.372 0.000 0.942 127 I CB 1.864 39.532 38.000 -0.553 0.000 1.368 127 I HN 0.758 nan 8.210 nan 0.000 0.583 128 E N 3.009 123.087 120.200 -0.203 0.000 2.352 128 E HA 0.669 5.019 4.350 0.000 0.000 0.280 128 E C -2.161 174.362 176.600 -0.128 0.000 0.930 128 E CA -0.597 55.721 56.400 -0.136 0.000 0.765 128 E CB 2.586 32.227 29.700 -0.098 0.000 1.219 128 E HN 0.365 nan 8.360 nan 0.000 0.434 129 V N 3.769 123.617 119.914 -0.111 0.000 2.569 129 V HA 0.553 4.673 4.120 0.000 0.000 0.301 129 V C -0.563 175.445 176.094 -0.145 0.000 1.044 129 V CA -0.782 61.434 62.300 -0.140 0.000 0.874 129 V CB 1.571 33.309 31.823 -0.143 0.000 1.002 129 V HN 0.649 nan 8.190 nan 0.000 0.424 130 R N 2.523 122.919 120.500 -0.174 0.000 2.778 130 R HA 0.642 4.982 4.340 0.000 0.000 0.277 130 R C -1.542 174.522 176.300 -0.393 0.000 0.977 130 R CA -0.402 55.566 56.100 -0.220 0.000 0.950 130 R CB 2.228 32.451 30.300 -0.128 0.000 1.165 130 R HN 0.641 nan 8.270 nan 0.000 0.474 131 W N 1.378 122.438 121.300 -0.400 0.000 2.627 131 W HA 0.523 5.183 4.660 -0.000 0.000 0.339 131 W C -0.951 175.165 176.519 -0.672 0.000 1.058 131 W CA -0.291 56.882 57.345 -0.286 0.000 1.223 131 W CB 1.306 30.685 29.460 -0.136 0.000 1.389 131 W HN 0.333 nan 8.180 nan 0.000 0.541 132 F N 2.226 122.434 119.950 0.431 0.000 2.573 132 F HA 0.381 4.908 4.527 -0.000 0.000 0.316 132 F C -0.109 175.782 175.800 0.152 0.000 1.148 132 F CA -1.096 57.034 58.000 0.217 0.000 0.940 132 F CB 1.854 40.917 39.000 0.104 0.000 1.214 132 F HN 0.073 nan 8.300 nan 0.000 0.448 133 R N 3.416 124.001 120.500 0.141 0.000 2.246 133 R HA 0.355 4.695 4.340 0.000 0.000 0.332 133 R C -0.454 175.794 176.300 -0.087 0.000 0.974 133 R CA -0.343 55.629 56.100 -0.214 0.000 0.837 133 R CB 0.289 30.420 30.300 -0.281 0.000 1.145 133 R HN 0.768 nan 8.270 nan 0.000 0.467 134 N N 2.838 121.476 118.700 -0.104 0.000 2.696 134 N HA -0.192 4.548 4.740 0.000 0.000 0.256 134 N C -0.724 174.802 175.510 0.027 0.000 1.031 134 N CA 1.471 54.499 53.050 -0.038 0.000 0.730 134 N CB -1.179 37.276 38.487 -0.054 0.000 0.894 134 N HN 0.821 nan 8.380 nan 0.000 0.544 135 S N -2.183 113.557 115.700 0.066 0.000 3.350 135 S HA -0.290 4.180 4.470 0.000 0.000 0.341 135 S C 0.277 174.977 174.600 0.166 0.000 1.176 135 S CA 1.393 59.622 58.200 0.048 0.000 0.972 135 S CB -0.558 62.620 63.200 -0.035 0.000 0.953 135 S HN 0.738 nan 8.310 nan 0.000 0.565 136 Q N 1.185 121.132 119.800 0.245 0.000 2.325 136 Q HA 0.290 4.630 4.340 0.000 0.000 0.262 136 Q C -0.237 175.946 176.000 0.306 0.000 0.968 136 Q CA -0.362 55.571 55.803 0.215 0.000 0.877 136 Q CB 1.111 29.906 28.738 0.096 0.000 1.253 136 Q HN 0.548 nan 8.270 nan 0.000 0.448 137 E N 3.736 124.111 120.200 0.293 0.000 1.939 137 E HA -0.049 4.301 4.350 0.000 0.000 0.259 137 E C -0.760 175.762 176.600 -0.130 0.000 1.259 137 E CA 0.002 56.350 56.400 -0.086 0.000 0.971 137 E CB 0.262 29.978 29.700 0.027 0.000 1.055 137 E HN 0.407 nan 8.360 nan 0.000 0.420 138 E N 3.568 123.681 120.200 -0.146 0.000 2.328 138 E HA -0.054 4.296 4.350 0.000 0.000 0.265 138 E C -0.093 176.465 176.600 -0.070 0.000 1.057 138 E CA 0.171 56.542 56.400 -0.049 0.000 0.916 138 E CB 0.536 30.249 29.700 0.021 0.000 0.993 138 E HN 0.401 nan 8.360 nan 0.000 0.446 139 K N 2.749 123.122 120.400 -0.045 0.000 2.424 139 K HA 0.371 4.691 4.320 0.000 0.000 0.198 139 K C 0.109 176.694 176.600 -0.024 0.000 1.190 139 K CA 0.276 56.541 56.287 -0.037 0.000 0.935 139 K CB -0.156 32.323 32.500 -0.035 0.000 1.087 139 K HN 0.232 nan 8.250 nan 0.000 0.524 140 A N 1.235 124.040 122.820 -0.025 0.000 2.328 140 A HA 0.609 4.929 4.320 0.000 0.000 0.284 140 A C 0.817 178.377 177.584 -0.041 0.000 1.160 140 A CA 0.019 52.040 52.037 -0.027 0.000 0.818 140 A CB -0.404 18.583 19.000 -0.022 0.000 1.087 140 A HN 0.796 nan 8.150 nan 0.000 0.504 141 G N 1.044 109.815 108.800 -0.048 0.000 2.207 141 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 141 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 141 G C -0.268 174.575 174.900 -0.094 0.000 1.053 141 G CA -0.047 45.010 45.100 -0.072 0.000 0.764 141 G HN 1.428 nan 8.290 nan 0.000 0.495 142 V N 0.945 120.825 119.914 -0.057 0.000 2.326 142 V HA 0.493 4.613 4.120 0.000 0.000 0.281 142 V C 0.611 176.694 176.094 -0.018 0.000 1.015 142 V CA -0.856 61.422 62.300 -0.036 0.000 0.823 142 V CB 1.682 33.523 31.823 0.031 0.000 1.009 142 V HN 0.332 nan 8.190 nan 0.000 0.436 143 V N 4.050 123.944 119.914 -0.034 0.000 2.432 143 V HA 0.451 4.571 4.120 0.000 0.000 0.271 143 V C 0.523 176.623 176.094 0.011 0.000 1.046 143 V CA 0.237 62.525 62.300 -0.021 0.000 0.945 143 V CB 1.378 33.176 31.823 -0.042 0.000 0.992 143 V HN 0.832 nan 8.190 nan 0.000 0.471 144 S N 2.682 118.393 115.700 0.019 0.000 2.648 144 S HA 0.582 5.052 4.470 0.000 0.000 0.305 144 S C 0.896 175.515 174.600 0.032 0.000 1.094 144 S CA 0.153 58.375 58.200 0.036 0.000 0.983 144 S CB 1.976 65.197 63.200 0.034 0.000 1.101 144 S HN 0.970 nan 8.310 nan 0.000 0.514 145 T N -0.485 114.097 114.554 0.046 0.000 3.040 145 T HA 0.520 4.870 4.350 0.000 0.000 0.266 145 T C 0.991 175.724 174.700 0.055 0.000 1.005 145 T CA 0.616 62.745 62.100 0.048 0.000 0.906 145 T CB -0.548 68.355 68.868 0.058 0.000 1.082 145 T HN 1.611 nan 8.240 nan 0.000 0.531 146 G N 1.910 110.744 108.800 0.056 0.000 2.880 146 G HA2 -0.045 3.915 3.960 0.000 0.000 0.617 146 G HA3 -0.045 3.915 3.960 0.000 0.000 0.617 146 G C -0.669 174.288 174.900 0.096 0.000 1.493 146 G CA -0.695 44.439 45.100 0.057 0.000 0.916 146 G HN 0.542 nan 8.290 nan 0.000 0.553 147 L N 0.014 121.294 121.223 0.095 0.000 2.559 147 L HA 0.320 4.660 4.340 0.000 0.000 0.274 147 L C 1.127 178.121 176.870 0.207 0.000 1.205 147 L CA 0.848 55.784 54.840 0.162 0.000 0.907 147 L CB 0.480 42.559 42.059 0.034 0.000 1.153 147 L HN 0.435 nan 8.230 nan 0.000 0.490 148 I N 3.752 124.465 120.570 0.238 0.000 2.555 148 I HA 0.168 4.338 4.170 0.000 0.000 0.275 148 I C 0.239 176.401 176.117 0.074 0.000 1.082 148 I CA -0.549 60.835 61.300 0.139 0.000 1.167 148 I CB 0.753 38.803 38.000 0.083 0.000 1.312 148 I HN 0.623 nan 8.210 nan 0.000 0.493 149 Q N 4.443 124.261 119.800 0.030 0.000 2.320 149 Q HA -0.063 4.277 4.340 0.000 0.000 0.311 149 Q C 0.555 176.422 176.000 -0.223 0.000 1.083 149 Q CA 0.583 56.205 55.803 -0.301 0.000 1.001 149 Q CB 0.612 29.189 28.738 -0.269 0.000 1.074 149 Q HN 0.544 nan 8.270 nan 0.000 0.379 150 N N 2.965 121.501 118.700 -0.274 0.000 2.412 150 N HA 0.029 4.769 4.740 0.000 0.000 0.184 150 N C 0.950 176.374 175.510 -0.144 0.000 1.101 150 N CA 0.897 53.852 53.050 -0.157 0.000 0.881 150 N CB 0.660 39.070 38.487 -0.128 0.000 0.969 150 N HN 0.882 nan 8.380 nan 0.000 0.459 151 G N 1.811 110.484 108.800 -0.211 0.000 2.336 151 G HA2 -0.292 3.668 3.960 0.000 0.000 0.233 151 G HA3 -0.292 3.668 3.960 0.000 0.000 0.233 151 G C 0.124 174.950 174.900 -0.124 0.000 1.053 151 G CA 0.463 45.463 45.100 -0.167 0.000 0.625 151 G HN 0.527 nan 8.290 nan 0.000 0.511 152 D N -0.670 119.690 120.400 -0.067 0.000 3.134 152 D HA 0.334 4.974 4.640 0.000 0.000 0.248 152 D C 0.674 177.070 176.300 0.161 0.000 1.273 152 D CA -1.023 53.010 54.000 0.055 0.000 0.904 152 D CB -1.053 39.772 40.800 0.041 0.000 1.089 152 D HN 0.646 nan 8.370 nan 0.000 0.478 153 W N 0.102 121.342 121.300 -0.099 0.000 4.973 153 W HA -0.264 4.396 4.660 0.000 0.000 0.350 153 W C 0.023 176.575 176.519 0.054 0.000 1.280 153 W CA 1.267 58.571 57.345 -0.067 0.000 0.854 153 W CB -2.287 27.087 29.460 -0.143 0.000 2.367 153 W HN 0.481 nan 8.180 nan 0.000 1.511 154 T N -3.237 111.341 114.554 0.042 0.000 3.041 154 T HA 0.660 5.010 4.350 0.000 0.000 0.321 154 T C -0.279 174.237 174.700 -0.306 0.000 1.184 154 T CA -1.111 61.011 62.100 0.037 0.000 1.050 154 T CB 1.230 70.132 68.868 0.056 0.000 1.159 154 T HN -0.078 nan 8.240 nan 0.000 0.469 155 F N 1.542 121.280 119.950 -0.353 0.000 2.321 155 F HA 0.789 5.316 4.527 0.000 0.000 0.318 155 F C 0.815 176.183 175.800 -0.721 0.000 1.129 155 F CA -0.478 57.230 58.000 -0.488 0.000 1.074 155 F CB 0.889 39.604 39.000 -0.476 0.000 1.432 155 F HN 0.955 nan 8.300 nan 0.000 0.502 156 Q N -1.036 118.626 119.800 -0.229 0.000 2.647 156 Q HA 0.602 4.942 4.340 0.000 0.000 0.283 156 Q C -1.557 174.547 176.000 0.172 0.000 0.943 156 Q CA -0.943 54.814 55.803 -0.077 0.000 0.813 156 Q CB 2.259 30.987 28.738 -0.017 0.000 1.477 156 Q HN 0.684 nan 8.270 nan 0.000 0.393 157 T N 0.366 115.081 114.554 0.268 0.000 2.769 157 T HA 0.699 5.049 4.350 0.000 0.000 0.306 157 T C -2.170 172.635 174.700 0.176 0.000 1.400 157 T CA -0.480 61.755 62.100 0.225 0.000 1.007 157 T CB 1.464 70.493 68.868 0.269 0.000 1.392 157 T HN 0.503 nan 8.240 nan 0.000 0.500 158 L N 1.876 123.176 121.223 0.128 0.000 2.436 158 L HA 0.753 5.093 4.340 0.000 0.000 0.268 158 L C -0.908 176.017 176.870 0.092 0.000 0.974 158 L CA -0.682 54.220 54.840 0.103 0.000 0.826 158 L CB 2.235 44.344 42.059 0.083 0.000 1.291 158 L HN 0.448 nan 8.230 nan 0.000 0.406 159 V N 3.797 123.782 119.914 0.118 0.000 2.409 159 V HA 0.517 4.637 4.120 0.000 0.000 0.290 159 V C -0.210 176.039 176.094 0.260 0.000 1.017 159 V CA -0.455 61.948 62.300 0.171 0.000 0.841 159 V CB 1.576 33.506 31.823 0.178 0.000 1.003 159 V HN 0.699 nan 8.190 nan 0.000 0.426 160 M N 5.911 125.565 119.600 0.090 0.000 2.180 160 M HA 0.526 5.006 4.480 0.000 0.000 0.350 160 M C -0.685 175.488 176.300 -0.211 0.000 1.125 160 M CA -0.339 54.921 55.300 -0.068 0.000 1.031 160 M CB 1.952 34.483 32.600 -0.114 0.000 1.623 160 M HN 0.403 nan 8.290 nan 0.000 0.451 161 L N 5.138 126.030 121.223 -0.551 0.000 2.277 161 L HA 0.359 4.699 4.340 0.000 0.000 0.284 161 L C -0.067 176.477 176.870 -0.543 0.000 1.028 161 L CA -0.385 54.020 54.840 -0.725 0.000 0.835 161 L CB 0.725 41.824 42.059 -1.600 0.000 1.215 161 L HN 0.780 nan 8.230 nan 0.000 0.425 162 E N 3.486 123.489 120.200 -0.329 0.000 2.257 162 E HA 0.359 4.709 4.350 0.000 0.000 0.278 162 E C -0.506 175.958 176.600 -0.227 0.000 1.049 162 E CA -0.477 55.770 56.400 -0.255 0.000 0.876 162 E CB 0.953 30.558 29.700 -0.158 0.000 1.035 162 E HN 0.581 nan 8.360 nan 0.000 0.419 163 T N -1.369 113.035 114.554 -0.250 0.000 2.731 163 T HA 0.430 4.780 4.350 0.000 0.000 0.300 163 T C -0.346 174.270 174.700 -0.141 0.000 1.283 163 T CA -0.638 61.365 62.100 -0.162 0.000 1.005 163 T CB 1.299 70.074 68.868 -0.154 0.000 1.420 163 T HN 0.568 nan 8.240 nan 0.000 0.503 164 V N -1.206 118.683 119.914 -0.041 0.000 2.235 164 V HA 0.549 4.669 4.120 0.000 0.000 0.266 164 V C -2.943 173.181 176.094 0.051 0.000 1.055 164 V CA -2.276 60.013 62.300 -0.019 0.000 0.844 164 V CB -0.472 31.362 31.823 0.019 0.000 1.097 164 V HN 0.726 nan 8.190 nan 0.000 0.453 165 P HA 0.011 nan 4.420 nan 0.000 0.261 165 P C -0.164 177.239 177.300 0.172 0.000 1.158 165 P CA 0.660 63.867 63.100 0.178 0.000 0.758 165 P CB 0.227 32.046 31.700 0.198 0.000 0.763 166 R N 2.778 123.400 120.500 0.204 0.000 2.547 166 R HA 0.224 4.564 4.340 0.000 0.000 0.280 166 R C -0.717 175.649 176.300 0.109 0.000 1.630 166 R CA -0.325 55.852 56.100 0.129 0.000 1.470 166 R CB 0.111 30.475 30.300 0.107 0.000 1.178 166 R HN 0.431 nan 8.270 nan 0.000 0.591 167 S N 1.329 117.082 115.700 0.090 0.000 4.466 167 S HA -0.123 4.347 4.470 0.000 0.000 0.529 167 S C 1.221 175.843 174.600 0.037 0.000 1.031 167 S CA 1.523 59.752 58.200 0.048 0.000 0.906 167 S CB 0.140 63.357 63.200 0.029 0.000 1.279 167 S HN 1.048 nan 8.310 nan 0.000 0.417 168 G N 2.749 111.561 108.800 0.020 0.000 2.284 168 G HA2 -0.164 3.796 3.960 0.000 0.000 0.201 168 G HA3 -0.164 3.796 3.960 0.000 0.000 0.201 168 G C -0.316 174.592 174.900 0.013 0.000 0.998 168 G CA -0.080 45.026 45.100 0.010 0.000 0.651 168 G HN 0.671 nan 8.290 nan 0.000 0.489 169 E N 0.265 120.492 120.200 0.045 0.000 2.319 169 E HA 0.521 4.871 4.350 0.000 0.000 0.268 169 E C 0.071 176.701 176.600 0.050 0.000 1.050 169 E CA -0.168 56.244 56.400 0.020 0.000 0.878 169 E CB 2.404 32.125 29.700 0.035 0.000 1.066 169 E HN 0.818 nan 8.360 nan 0.000 0.406 170 V N 0.227 120.134 119.914 -0.011 0.000 2.409 170 V HA 0.386 4.506 4.120 0.000 0.000 0.290 170 V C -1.164 174.987 176.094 0.095 0.000 1.017 170 V CA -0.889 61.465 62.300 0.089 0.000 0.841 170 V CB -0.107 31.749 31.823 0.055 0.000 1.003 170 V HN 0.499 nan 8.190 nan 0.000 0.426 171 Y N 2.487 122.988 120.300 0.335 0.000 2.301 171 Y HA 0.733 5.283 4.550 0.000 0.000 0.328 171 Y C 1.065 177.257 175.900 0.487 0.000 1.242 171 Y CA -0.012 58.355 58.100 0.445 0.000 1.323 171 Y CB 1.881 40.629 38.460 0.480 0.000 1.266 171 Y HN 0.785 nan 8.280 nan 0.000 0.527 172 T N 1.209 116.160 114.554 0.662 0.000 3.172 172 T HA 0.218 4.568 4.350 0.000 0.000 0.320 172 T C -1.361 173.410 174.700 0.119 0.000 1.085 172 T CA -0.715 61.607 62.100 0.370 0.000 1.052 172 T CB 0.674 69.691 68.868 0.249 0.000 1.107 172 T HN 0.783 nan 8.240 nan 0.000 0.458 173 c N 3.486 121.904 118.600 -0.304 0.000 2.401 173 c HA 0.720 5.290 4.570 0.000 0.000 0.365 173 c C -0.157 173.779 174.090 -0.256 0.000 1.250 173 c CA -0.093 55.791 56.329 -0.742 0.000 2.131 173 c CB 0.391 42.340 42.510 -0.935 0.000 2.445 173 c HN 0.951 nan 8.230 nan 0.000 0.550 174 Q N 3.667 123.352 119.800 -0.192 0.000 2.337 174 Q HA 0.675 5.015 4.340 0.000 0.000 0.270 174 Q C -1.834 174.112 176.000 -0.089 0.000 1.043 174 Q CA -0.446 55.329 55.803 -0.047 0.000 0.794 174 Q CB 2.048 30.865 28.738 0.131 0.000 1.281 174 Q HN 0.684 nan 8.270 nan 0.000 0.446 175 V N 3.532 123.401 119.914 -0.075 0.000 2.483 175 V HA 0.373 4.493 4.120 0.000 0.000 0.297 175 V C -0.939 175.119 176.094 -0.059 0.000 1.027 175 V CA -0.680 61.566 62.300 -0.089 0.000 0.855 175 V CB 1.825 33.588 31.823 -0.099 0.000 0.995 175 V HN 0.786 nan 8.190 nan 0.000 0.424 176 E N 4.088 124.248 120.200 -0.068 0.000 2.114 176 E HA 0.436 4.786 4.350 0.000 0.000 0.266 176 E C -0.971 175.594 176.600 -0.059 0.000 0.896 176 E CA -0.450 55.923 56.400 -0.046 0.000 0.750 176 E CB 1.334 31.004 29.700 -0.050 0.000 1.121 176 E HN 0.675 nan 8.360 nan 0.000 0.413 177 H N 4.032 123.029 119.070 -0.122 0.000 2.747 177 H HA 0.268 4.824 4.556 0.000 0.000 0.371 177 H C -2.087 173.204 175.328 -0.063 0.000 1.161 177 H CA -2.472 53.493 56.048 -0.137 0.000 1.167 177 H CB 2.191 31.856 29.762 -0.162 0.000 1.732 177 H HN 0.294 nan 8.280 nan 0.000 0.544 178 P HA -0.083 nan 4.420 nan 0.000 0.239 178 P C 1.049 178.480 177.300 0.218 0.000 1.184 178 P CA 0.565 63.675 63.100 0.017 0.000 0.760 178 P CB 0.297 31.944 31.700 -0.087 0.000 0.884 179 S N -0.309 115.707 115.700 0.527 0.000 2.414 179 S HA 0.029 4.499 4.470 0.000 0.000 0.227 179 S C 1.057 175.735 174.600 0.130 0.000 1.022 179 S CA 0.621 58.990 58.200 0.282 0.000 0.958 179 S CB -0.509 62.716 63.200 0.040 0.000 0.797 179 S HN 0.104 nan 8.310 nan 0.000 0.493 180 V N -1.441 118.541 119.914 0.113 0.000 3.182 180 V HA 0.768 4.888 4.120 0.000 0.000 0.311 180 V C 0.818 176.938 176.094 0.042 0.000 1.221 180 V CA 0.114 62.449 62.300 0.058 0.000 1.060 180 V CB 1.177 33.022 31.823 0.037 0.000 1.164 180 V HN 0.235 nan 8.190 nan 0.000 0.466 181 T N -2.742 111.827 114.554 0.025 0.000 2.966 181 T HA 0.214 4.564 4.350 0.000 0.000 0.254 181 T C 0.716 175.420 174.700 0.006 0.000 0.961 181 T CA 0.727 62.835 62.100 0.014 0.000 0.915 181 T CB -0.310 68.566 68.868 0.013 0.000 1.186 181 T HN 1.233 nan 8.240 nan 0.000 0.505 182 S N 3.636 119.339 115.700 0.006 0.000 2.543 182 S HA 0.461 4.931 4.470 0.000 0.000 0.299 182 S C -2.710 171.887 174.600 -0.004 0.000 1.125 182 S CA -1.436 56.763 58.200 -0.002 0.000 1.098 182 S CB 0.309 63.508 63.200 -0.001 0.000 1.063 182 S HN 0.247 nan 8.310 nan 0.000 0.493 183 P HA 0.005 nan 4.420 nan 0.000 0.256 183 P C -0.424 176.865 177.300 -0.019 0.000 1.173 183 P CA -0.268 62.824 63.100 -0.014 0.000 0.768 183 P CB 0.213 31.902 31.700 -0.019 0.000 0.758 184 L N 4.120 125.332 121.223 -0.017 0.000 2.514 184 L HA 0.160 4.500 4.340 0.000 0.000 0.280 184 L C 1.508 178.362 176.870 -0.027 0.000 1.223 184 L CA 1.421 56.251 54.840 -0.017 0.000 0.864 184 L CB -0.339 41.712 42.059 -0.015 0.000 1.118 184 L HN 0.529 nan 8.230 nan 0.000 0.494 185 T N -0.245 114.298 114.554 -0.019 0.000 2.903 185 T HA 0.861 5.211 4.350 0.000 0.000 0.299 185 T C -0.780 173.922 174.700 0.004 0.000 1.093 185 T CA -0.825 61.264 62.100 -0.019 0.000 1.002 185 T CB 1.713 70.567 68.868 -0.023 0.000 1.127 185 T HN 0.242 nan 8.240 nan 0.000 0.488 186 V N 1.497 121.419 119.914 0.014 0.000 2.851 186 V HA 0.546 4.666 4.120 0.000 0.000 0.307 186 V C -0.752 175.416 176.094 0.124 0.000 1.129 186 V CA -0.883 61.455 62.300 0.064 0.000 0.932 186 V CB 2.112 33.975 31.823 0.067 0.000 1.024 186 V HN 1.055 nan 8.190 nan 0.000 0.426 187 E N 2.050 122.352 120.200 0.171 0.000 2.281 187 E HA 0.619 4.969 4.350 0.000 0.000 0.262 187 E C -1.714 175.100 176.600 0.356 0.000 0.933 187 E CA -0.773 55.776 56.400 0.248 0.000 0.809 187 E CB 3.022 32.818 29.700 0.159 0.000 1.242 187 E HN 0.614 nan 8.360 nan 0.000 0.418 188 W N 2.582 124.015 121.300 0.222 0.000 3.423 188 W HA 0.222 4.882 4.660 -0.000 0.000 0.330 188 W C -1.379 175.281 176.519 0.235 0.000 1.102 188 W CA -0.447 57.022 57.345 0.206 0.000 1.261 188 W CB 0.904 30.500 29.460 0.225 0.000 1.283 188 W HN 0.428 nan 8.180 nan 0.000 0.447 189 R N 4.705 124.954 120.500 -0.418 0.000 2.589 189 R HA 0.891 5.231 4.340 0.000 0.000 0.293 189 R C 0.173 176.050 176.300 -0.705 0.000 0.963 189 R CA -0.601 55.318 56.100 -0.301 0.000 0.905 189 R CB 1.312 31.525 30.300 -0.146 0.000 1.144 189 R HN 0.480 nan 8.270 nan 0.000 0.459 190 A N 0.000 122.647 122.820 -0.288 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.917 52.037 -0.200 0.000 0.836 190 A CB 0.000 19.062 19.000 0.104 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486