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 2p86_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWREK GAVTPVKDQG QcGSCWAFST IGNIEGQWQV AGNPLVSLSE DATA SEQUENCE QMLVScDTID FGcGGGLMDN AFNWIVNSNG GNVFTEASYP YVSGNGEQPQ DATA SEQUENCE cQMNGHEIGA AITDHVDLPQ DEDAIAAYLA ENGPLAIAVD ATSFMDYNGG DATA SEQUENCE ILTScTSEQL DHGVLLVGYN DASNPPYWII KNSWSNMWGE DGYIRIEKGT DATA SEQUENCE NQcLMNQAVS SAVVG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.647 177.584 0.104 0.000 1.274 1 A CA 0.000 52.103 52.037 0.111 0.000 0.836 1 A CB 0.000 19.073 19.000 0.121 0.000 0.831 2 P HA 0.576 nan 4.420 nan 0.000 0.274 2 P C 0.979 178.335 177.300 0.093 0.000 1.256 2 P CA 0.198 63.326 63.100 0.046 0.000 0.795 2 P CB 0.897 32.575 31.700 -0.036 0.000 1.038 3 A N 0.036 122.862 122.820 0.011 0.000 2.015 3 A HA 0.350 4.555 4.320 -0.192 0.000 0.219 3 A C 1.075 178.632 177.584 -0.045 0.000 1.163 3 A CA 1.456 53.502 52.037 0.016 0.000 0.646 3 A CB -0.637 18.339 19.000 -0.041 0.000 0.806 3 A HN 0.901 nan 8.150 nan 0.000 0.448 4 A N -1.945 120.720 122.820 -0.259 0.000 2.604 4 A HA 0.610 4.815 4.320 -0.192 0.000 0.295 4 A C -1.279 175.909 177.584 -0.660 0.000 1.067 4 A CA -0.331 51.367 52.037 -0.564 0.000 0.683 4 A CB 1.166 19.963 19.000 -0.338 0.000 1.281 4 A HN 0.627 nan 8.150 nan 0.000 0.407 5 V N 1.199 120.615 119.914 -0.829 0.000 2.932 5 V HA 0.652 4.656 4.120 -0.192 0.000 0.307 5 V C -1.624 174.221 176.094 -0.415 0.000 1.147 5 V CA -0.521 61.419 62.300 -0.599 0.000 0.951 5 V CB 2.266 33.762 31.823 -0.545 0.000 1.031 5 V HN 0.938 nan 8.190 nan 0.000 0.426 6 D N 1.919 122.098 120.400 -0.368 0.000 2.336 6 D HA 0.294 4.818 4.640 -0.192 0.000 0.248 6 D C 0.050 176.244 176.300 -0.177 0.000 1.326 6 D CA -0.453 53.441 54.000 -0.177 0.000 0.973 6 D CB 1.075 41.803 40.800 -0.120 0.000 1.255 6 D HN 0.508 nan 8.370 nan 0.000 0.558 7 W N 2.542 123.852 121.300 0.016 0.000 2.525 7 W HA 0.003 4.563 4.660 -0.167 0.000 0.259 7 W C 2.127 178.666 176.519 0.033 0.000 1.253 7 W CA 0.080 57.444 57.345 0.032 0.000 1.262 7 W CB 0.199 29.698 29.460 0.065 0.000 1.122 7 W HN 0.310 nan 8.180 nan 0.000 0.607 8 R N 0.342 120.956 120.500 0.190 0.000 2.081 8 R HA -0.159 4.066 4.340 -0.192 0.000 0.235 8 R C 1.692 178.032 176.300 0.067 0.000 1.131 8 R CA 1.662 57.832 56.100 0.116 0.000 0.960 8 R CB -0.525 29.787 30.300 0.019 0.000 0.856 8 R HN 0.316 nan 8.270 nan 0.000 0.436 9 E N 0.533 120.736 120.200 0.005 0.000 2.268 9 E HA -0.126 4.109 4.350 -0.192 0.000 0.195 9 E C 1.238 177.828 176.600 -0.017 0.000 0.995 9 E CA 0.805 57.190 56.400 -0.026 0.000 0.836 9 E CB 0.163 29.816 29.700 -0.080 0.000 0.763 9 E HN 0.308 nan 8.360 nan 0.000 0.491 10 K N -0.584 119.820 120.400 0.006 0.000 2.404 10 K HA 0.115 4.319 4.320 -0.192 0.000 0.194 10 K C 0.861 177.551 176.600 0.151 0.000 1.023 10 K CA 0.456 56.764 56.287 0.035 0.000 1.094 10 K CB 1.002 33.448 32.500 -0.090 0.000 0.841 10 K HN 0.181 nan 8.250 nan 0.000 0.523 11 G N 1.060 109.950 108.800 0.150 0.000 2.141 11 G HA2 -0.297 3.547 3.960 -0.192 0.000 0.242 11 G HA3 -0.297 3.547 3.960 -0.192 0.000 0.242 11 G C 0.615 175.616 174.900 0.169 0.000 0.982 11 G CA 0.190 45.373 45.100 0.139 0.000 0.662 11 G HN 0.378 nan 8.290 nan 0.000 0.527 12 A N -0.740 122.222 122.820 0.236 0.000 2.387 12 A HA 0.701 4.905 4.320 -0.192 0.000 0.234 12 A C 0.627 178.303 177.584 0.153 0.000 1.253 12 A CA 0.959 53.107 52.037 0.185 0.000 0.894 12 A CB 0.589 19.693 19.000 0.174 0.000 0.963 12 A HN 1.073 nan 8.150 nan 0.000 0.508 13 V N 1.324 121.342 119.914 0.173 0.000 2.525 13 V HA 0.365 4.369 4.120 -0.192 0.000 0.299 13 V C 0.438 176.624 176.094 0.153 0.000 1.034 13 V CA -0.341 62.063 62.300 0.173 0.000 0.863 13 V CB 1.390 33.352 31.823 0.232 0.000 0.999 13 V HN 0.473 nan 8.190 nan 0.000 0.423 14 T N 3.543 118.175 114.554 0.131 0.000 2.788 14 T HA 0.477 4.712 4.350 -0.192 0.000 0.287 14 T C -2.342 172.436 174.700 0.130 0.000 1.007 14 T CA -1.401 60.768 62.100 0.115 0.000 1.005 14 T CB 0.828 69.749 68.868 0.089 0.000 1.012 14 T HN 0.446 nan 8.240 nan 0.000 0.530 15 P HA 0.185 nan 4.420 nan 0.000 0.269 15 P C -0.412 176.948 177.300 0.100 0.000 1.217 15 P CA -0.558 62.614 63.100 0.120 0.000 0.783 15 P CB 0.185 31.944 31.700 0.098 0.000 0.898 16 V N 2.534 122.504 119.914 0.095 0.000 2.673 16 V HA -0.010 3.995 4.120 -0.192 0.000 0.303 16 V C 0.870 176.975 176.094 0.018 0.000 1.046 16 V CA 0.704 63.016 62.300 0.020 0.000 1.126 16 V CB -0.336 31.489 31.823 0.003 0.000 0.934 16 V HN 0.488 nan 8.190 nan 0.000 0.487 17 K N 2.726 123.112 120.400 -0.024 0.000 2.280 17 K HA 0.583 4.787 4.320 -0.192 0.000 0.234 17 K C -1.003 175.482 176.600 -0.192 0.000 1.028 17 K CA -0.920 55.342 56.287 -0.042 0.000 0.882 17 K CB 1.235 33.794 32.500 0.098 0.000 1.194 17 K HN 0.607 nan 8.250 nan 0.000 0.458 18 D N 1.260 121.515 120.400 -0.240 0.000 2.542 18 D HA 0.024 4.548 4.640 -0.192 0.000 0.252 18 D C 0.450 176.493 176.300 -0.428 0.000 1.222 18 D CA -0.325 53.518 54.000 -0.261 0.000 0.895 18 D CB 1.376 42.139 40.800 -0.062 0.000 1.207 18 D HN 0.577 nan 8.370 nan 0.000 0.558 19 Q N 2.992 122.387 119.800 -0.675 0.000 2.291 19 Q HA 0.089 4.313 4.340 -0.192 0.000 0.205 19 Q C 1.122 177.151 176.000 0.049 0.000 0.970 19 Q CA 0.878 56.387 55.803 -0.490 0.000 0.876 19 Q CB -0.068 28.368 28.738 -0.504 0.000 0.935 19 Q HN 0.554 nan 8.270 nan 0.000 0.455 20 G N 1.290 110.079 108.800 -0.018 0.000 2.552 20 G HA2 -0.295 3.549 3.960 -0.192 0.000 0.265 20 G HA3 -0.295 3.549 3.960 -0.192 0.000 0.265 20 G C -0.531 174.354 174.900 -0.025 0.000 1.234 20 G CA 0.104 45.217 45.100 0.021 0.000 0.944 20 G HN 0.364 nan 8.290 nan 0.000 0.568 21 Q N 0.176 119.972 119.800 -0.007 0.000 3.150 21 Q HA 0.464 4.688 4.340 -0.192 0.000 0.297 21 Q C -0.021 175.978 176.000 -0.002 0.000 1.382 21 Q CA 0.428 56.210 55.803 -0.035 0.000 1.059 21 Q CB -0.152 28.564 28.738 -0.036 0.000 1.559 21 Q HN 0.995 nan 8.270 nan 0.000 0.548 22 c N -1.055 117.559 118.600 0.023 0.000 2.931 22 c HA 0.591 5.045 4.570 -0.192 0.000 0.370 22 c C 0.828 174.972 174.090 0.090 0.000 1.071 22 c CA -0.586 55.788 56.329 0.074 0.000 1.266 22 c CB 1.287 43.880 42.510 0.138 0.000 1.691 22 c HN 0.709 nan 8.230 nan 0.000 0.511 23 G N 3.602 112.472 108.800 0.116 0.000 3.401 23 G HA2 0.309 4.153 3.960 -0.192 0.000 0.251 23 G HA3 0.309 4.153 3.960 -0.192 0.000 0.251 23 G C 0.805 175.871 174.900 0.276 0.000 0.960 23 G CA 0.506 45.703 45.100 0.161 0.000 1.900 23 G HN 1.323 nan 8.290 nan 0.000 0.645 24 S N -1.189 114.612 115.700 0.168 0.000 2.582 24 S HA -0.041 4.314 4.470 -0.192 0.000 0.234 24 S C 2.202 176.695 174.600 -0.178 0.000 0.961 24 S CA 0.205 58.353 58.200 -0.086 0.000 0.953 24 S CB -0.884 62.353 63.200 0.061 0.000 0.800 24 S HN 0.722 nan 8.310 nan 0.000 0.471 25 C N 1.432 120.786 119.300 0.090 0.000 2.391 25 C HA -0.134 4.210 4.460 -0.192 0.000 0.276 25 C C 2.717 177.726 174.990 0.032 0.000 1.217 25 C CA 0.804 59.921 59.018 0.164 0.000 1.766 25 C CB -2.141 25.844 27.740 0.409 0.000 2.046 25 C HN 0.886 nan 8.230 nan 0.000 0.475 26 W N 2.541 123.879 121.300 0.064 0.000 2.342 26 W HA -0.021 4.521 4.660 -0.197 0.000 0.297 26 W C 2.219 178.661 176.519 -0.128 0.000 1.213 26 W CA 1.453 58.765 57.345 -0.055 0.000 1.251 26 W CB -1.513 27.901 29.460 -0.076 0.000 1.136 26 W HN 0.507 nan 8.180 nan 0.000 0.526 27 A N 0.892 123.038 122.820 -1.123 0.000 1.897 27 A HA -0.048 4.157 4.320 -0.192 0.000 0.215 27 A C 1.876 179.045 177.584 -0.693 0.000 1.181 27 A CA 1.352 52.725 52.037 -1.107 0.000 0.620 27 A CB -1.378 16.702 19.000 -1.533 0.000 0.821 27 A HN 0.194 nan 8.150 nan 0.000 0.443 28 F N 0.196 119.862 119.950 -0.472 0.000 2.134 28 F HA -0.145 4.275 4.527 -0.178 0.000 0.299 28 F C 2.971 178.622 175.800 -0.248 0.000 1.097 28 F CA 1.557 59.361 58.000 -0.326 0.000 1.264 28 F CB -0.501 38.324 39.000 -0.292 0.000 1.001 28 F HN 0.263 nan 8.300 nan 0.000 0.479 29 S N -0.521 115.130 115.700 -0.081 0.000 2.356 29 S HA -0.199 4.156 4.470 -0.192 0.000 0.223 29 S C 2.171 176.702 174.600 -0.114 0.000 1.032 29 S CA 2.153 60.298 58.200 -0.092 0.000 1.005 29 S CB -0.614 62.530 63.200 -0.093 0.000 0.867 29 S HN 0.386 nan 8.310 nan 0.000 0.449 30 T N 3.009 117.428 114.554 -0.224 0.000 2.652 30 T HA -0.050 4.185 4.350 -0.192 0.000 0.267 30 T C 1.809 176.405 174.700 -0.174 0.000 1.039 30 T CA 1.534 63.424 62.100 -0.350 0.000 1.153 30 T CB -0.363 68.186 68.868 -0.532 0.000 0.863 30 T HN 0.298 nan 8.240 nan 0.000 0.428 31 I N 1.510 121.943 120.570 -0.228 0.000 2.226 31 I HA -0.076 3.978 4.170 -0.192 0.000 0.245 31 I C 2.930 178.994 176.117 -0.088 0.000 1.100 31 I CA 1.401 62.590 61.300 -0.185 0.000 1.374 31 I CB -1.830 35.984 38.000 -0.310 0.000 1.057 31 I HN 0.337 nan 8.210 nan 0.000 0.413 32 G N 1.255 110.014 108.800 -0.069 0.000 2.440 32 G HA2 -0.330 3.514 3.960 -0.192 0.000 0.218 32 G HA3 -0.330 3.514 3.960 -0.192 0.000 0.218 32 G C 1.507 176.422 174.900 0.025 0.000 1.154 32 G CA 0.902 45.998 45.100 -0.007 0.000 0.767 32 G HN 0.468 nan 8.290 nan 0.000 0.552 33 N N 0.696 119.423 118.700 0.044 0.000 2.120 33 N HA -0.087 4.538 4.740 -0.192 0.000 0.188 33 N C 2.328 177.893 175.510 0.093 0.000 1.024 33 N CA 1.162 54.264 53.050 0.088 0.000 0.852 33 N CB -0.191 38.413 38.487 0.194 0.000 1.003 33 N HN 0.392 nan 8.380 nan 0.000 0.424 34 I N 1.149 121.786 120.570 0.113 0.000 2.315 34 I HA -0.191 3.864 4.170 -0.192 0.000 0.248 34 I C 2.207 178.384 176.117 0.100 0.000 1.117 34 I CA 0.991 62.355 61.300 0.107 0.000 1.404 34 I CB -0.301 37.744 38.000 0.075 0.000 1.071 34 I HN 0.191 nan 8.210 nan 0.000 0.419 35 E N 0.924 121.163 120.200 0.065 0.000 2.085 35 E HA -0.200 4.034 4.350 -0.192 0.000 0.194 35 E C 2.315 178.987 176.600 0.120 0.000 0.994 35 E CA 1.384 57.841 56.400 0.095 0.000 0.801 35 E CB -0.351 29.385 29.700 0.060 0.000 0.743 35 E HN 0.612 nan 8.360 nan 0.000 0.453 36 G N 0.708 109.542 108.800 0.056 0.000 2.402 36 G HA2 -0.250 3.594 3.960 -0.192 0.000 0.216 36 G HA3 -0.250 3.594 3.960 -0.192 0.000 0.216 36 G C 1.504 176.377 174.900 -0.045 0.000 1.162 36 G CA 0.309 45.397 45.100 -0.020 0.000 0.777 36 G HN 0.076 nan 8.290 nan 0.000 0.539 37 Q N -0.454 119.348 119.800 0.004 0.000 2.124 37 Q HA -0.096 4.128 4.340 -0.192 0.000 0.202 37 Q C 2.160 178.213 176.000 0.089 0.000 0.977 37 Q CA 0.805 56.613 55.803 0.008 0.000 0.850 37 Q CB -0.467 28.297 28.738 0.044 0.000 0.901 37 Q HN 0.800 nan 8.270 nan 0.000 0.429 38 W N 1.534 122.811 121.300 -0.038 0.000 2.381 38 W HA -0.185 4.477 4.660 0.004 0.000 0.301 38 W C 1.869 178.380 176.519 -0.014 0.000 1.205 38 W CA 1.347 58.681 57.345 -0.018 0.000 1.285 38 W CB 0.148 29.606 29.460 -0.004 0.000 1.133 38 W HN 0.216 nan 8.180 nan 0.000 0.521 39 Q N 0.620 120.454 119.800 0.057 0.000 2.079 39 Q HA -0.148 4.077 4.340 -0.192 0.000 0.200 39 Q C 2.062 178.015 176.000 -0.079 0.000 0.974 39 Q CA 1.729 57.516 55.803 -0.027 0.000 0.840 39 Q CB -0.624 28.152 28.738 0.062 0.000 0.898 39 Q HN 0.191 nan 8.270 nan 0.000 0.430 40 V N 1.380 121.244 119.914 -0.083 0.000 2.594 40 V HA -0.194 3.811 4.120 -0.192 0.000 0.253 40 V C 2.319 178.351 176.094 -0.103 0.000 1.069 40 V CA 1.464 63.711 62.300 -0.088 0.000 1.082 40 V CB -0.955 30.750 31.823 -0.195 0.000 0.680 40 V HN 0.384 nan 8.190 nan 0.000 0.469 41 A N -0.441 122.282 122.820 -0.162 0.000 2.209 41 A HA 0.314 4.519 4.320 -0.192 0.000 0.212 41 A C 1.939 179.381 177.584 -0.237 0.000 1.158 41 A CA 1.241 53.156 52.037 -0.203 0.000 0.742 41 A CB -0.421 18.417 19.000 -0.271 0.000 0.790 41 A HN 1.177 nan 8.150 nan 0.000 0.472 42 G N -1.417 107.247 108.800 -0.226 0.000 2.159 42 G HA2 -0.162 3.682 3.960 -0.192 0.000 0.170 42 G HA3 -0.162 3.682 3.960 -0.192 0.000 0.170 42 G C -0.259 174.498 174.900 -0.238 0.000 1.007 42 G CA -0.068 44.920 45.100 -0.187 0.000 0.672 42 G HN 0.449 nan 8.290 nan 0.000 0.507 43 N N 0.964 119.440 118.700 -0.374 0.000 2.472 43 N HA 0.534 5.158 4.740 -0.192 0.000 0.289 43 N C -2.834 172.601 175.510 -0.125 0.000 1.156 43 N CA -1.267 51.569 53.050 -0.358 0.000 0.940 43 N CB 1.443 39.379 38.487 -0.918 0.000 1.200 43 N HN -0.017 nan 8.380 nan 0.000 0.511 44 P HA 0.039 nan 4.420 nan 0.000 0.269 44 P C -0.024 177.355 177.300 0.132 0.000 1.209 44 P CA -0.434 62.705 63.100 0.065 0.000 0.776 44 P CB 0.493 32.245 31.700 0.086 0.000 0.876 45 L N 4.567 125.860 121.223 0.117 0.000 2.499 45 L HA 0.240 4.464 4.340 -0.192 0.000 0.273 45 L C -0.382 176.580 176.870 0.154 0.000 1.195 45 L CA 0.444 55.371 54.840 0.146 0.000 0.882 45 L CB 0.103 42.230 42.059 0.114 0.000 1.133 45 L HN 0.153 nan 8.230 nan 0.000 0.483 46 V N 4.965 124.984 119.914 0.174 0.000 2.808 46 V HA 0.453 4.458 4.120 -0.192 0.000 0.308 46 V C -0.409 175.737 176.094 0.088 0.000 1.099 46 V CA -0.435 61.943 62.300 0.130 0.000 0.920 46 V CB 2.443 34.351 31.823 0.141 0.000 1.014 46 V HN 0.907 nan 8.190 nan 0.000 0.425 47 S N 6.253 121.993 115.700 0.067 0.000 2.505 47 S HA 0.612 4.966 4.470 -0.192 0.000 0.276 47 S C -0.429 174.180 174.600 0.014 0.000 1.274 47 S CA -0.265 57.960 58.200 0.041 0.000 1.053 47 S CB -0.150 63.079 63.200 0.049 0.000 0.919 47 S HN 0.585 nan 8.310 nan 0.000 0.490 48 L N 3.141 124.347 121.223 -0.028 0.000 2.331 48 L HA 0.548 4.772 4.340 -0.192 0.000 0.268 48 L C 0.426 177.234 176.870 -0.103 0.000 1.015 48 L CA -0.862 53.939 54.840 -0.064 0.000 0.807 48 L CB 1.621 43.615 42.059 -0.108 0.000 1.293 48 L HN 0.539 nan 8.230 nan 0.000 0.451 49 S N -0.340 115.291 115.700 -0.115 0.000 2.415 49 S HA 0.154 4.508 4.470 -0.192 0.000 0.313 49 S C 0.577 174.986 174.600 -0.319 0.000 1.067 49 S CA -0.541 57.566 58.200 -0.156 0.000 1.099 49 S CB 0.473 63.629 63.200 -0.073 0.000 0.991 49 S HN 0.594 nan 8.310 nan 0.000 0.491 50 E N 2.937 122.873 120.200 -0.439 0.000 2.153 50 E HA -0.143 4.091 4.350 -0.192 0.000 0.194 50 E C 1.860 178.191 176.600 -0.450 0.000 0.988 50 E CA 0.970 56.985 56.400 -0.641 0.000 0.811 50 E CB -0.077 28.877 29.700 -1.243 0.000 0.746 50 E HN 0.689 nan 8.360 nan 0.000 0.466 51 Q N 0.244 119.871 119.800 -0.287 0.000 2.124 51 Q HA -0.138 4.086 4.340 -0.192 0.000 0.202 51 Q C 2.020 177.594 176.000 -0.710 0.000 0.977 51 Q CA 1.536 57.134 55.803 -0.342 0.000 0.850 51 Q CB -0.206 28.404 28.738 -0.212 0.000 0.901 51 Q HN 0.401 nan 8.270 nan 0.000 0.429 52 M N -0.739 118.315 119.600 -0.910 0.000 2.073 52 M HA -0.248 4.117 4.480 -0.192 0.000 0.258 52 M C 1.610 177.616 176.300 -0.491 0.000 1.070 52 M CA 1.733 56.568 55.300 -0.775 0.000 1.103 52 M CB -0.169 32.200 32.600 -0.384 0.000 1.321 52 M HN 0.373 nan 8.290 nan 0.000 0.405 53 L N -0.559 120.398 121.223 -0.443 0.000 2.027 53 L HA -0.191 4.033 4.340 -0.192 0.000 0.206 53 L C 2.434 179.140 176.870 -0.273 0.000 1.074 53 L CA 0.963 55.562 54.840 -0.402 0.000 0.745 53 L CB -0.799 41.031 42.059 -0.381 0.000 0.898 53 L HN 0.198 nan 8.230 nan 0.000 0.433 54 V N -0.786 118.953 119.914 -0.292 0.000 2.332 54 V HA -0.297 3.707 4.120 -0.192 0.000 0.248 54 V C 2.436 178.482 176.094 -0.080 0.000 1.055 54 V CA 2.251 64.488 62.300 -0.106 0.000 1.038 54 V CB -0.395 31.366 31.823 -0.104 0.000 0.651 54 V HN 0.386 nan 8.190 nan 0.000 0.450 55 S N -2.231 113.372 115.700 -0.162 0.000 2.458 55 S HA -0.051 4.304 4.470 -0.192 0.000 0.223 55 S C 1.640 176.173 174.600 -0.111 0.000 1.019 55 S CA 1.081 59.230 58.200 -0.086 0.000 0.937 55 S CB 0.036 63.239 63.200 0.005 0.000 0.788 55 S HN 0.666 nan 8.310 nan 0.000 0.511 56 c N 0.718 119.162 118.600 -0.260 0.000 3.270 56 c HA 0.256 4.710 4.570 -0.192 0.000 0.369 56 c C 0.656 174.270 174.090 -0.793 0.000 1.326 56 c CA -0.967 55.184 56.329 -0.296 0.000 1.846 56 c CB -0.472 41.991 42.510 -0.077 0.000 2.534 56 c HN 0.462 nan 8.230 nan 0.000 0.649 57 D N 2.173 121.872 120.400 -1.168 0.000 2.344 57 D HA 0.062 4.586 4.640 -0.192 0.000 0.253 57 D C 1.234 177.081 176.300 -0.754 0.000 1.255 57 D CA 0.509 53.539 54.000 -1.617 0.000 0.894 57 D CB 0.995 41.174 40.800 -1.035 0.000 1.067 57 D HN 0.462 nan 8.370 nan 0.000 0.492 58 T N 1.196 115.427 114.554 -0.538 0.000 3.100 58 T HA 0.069 4.304 4.350 -0.192 0.000 0.253 58 T C 1.975 176.555 174.700 -0.200 0.000 1.118 58 T CA 0.101 62.082 62.100 -0.200 0.000 1.058 58 T CB -0.135 68.737 68.868 0.008 0.000 0.953 58 T HN 0.449 nan 8.240 nan 0.000 0.515 59 I N 0.909 121.320 120.570 -0.266 0.000 2.339 59 I HA 0.069 4.123 4.170 -0.192 0.000 0.245 59 I C 1.143 176.828 176.117 -0.720 0.000 1.096 59 I CA 0.501 61.608 61.300 -0.321 0.000 1.408 59 I CB -0.186 37.697 38.000 -0.194 0.000 1.092 59 I HN 0.212 nan 8.210 nan 0.000 0.423 60 D N 0.549 120.443 120.400 -0.843 0.000 2.414 60 D HA 0.123 4.648 4.640 -0.192 0.000 0.251 60 D C -0.163 175.501 176.300 -1.060 0.000 1.252 60 D CA 0.190 53.422 54.000 -1.279 0.000 0.999 60 D CB 0.760 40.644 40.800 -1.526 0.000 1.093 60 D HN 0.078 nan 8.370 nan 0.000 0.515 61 F N -0.547 119.170 119.950 -0.389 0.000 2.805 61 F HA 0.296 4.711 4.527 -0.187 0.000 0.317 61 F C 1.520 177.314 175.800 -0.009 0.000 1.146 61 F CA -0.347 57.554 58.000 -0.166 0.000 1.265 61 F CB 0.497 39.407 39.000 -0.149 0.000 0.992 61 F HN 0.533 nan 8.300 nan 0.000 0.511 62 G N 0.627 109.555 108.800 0.214 0.000 2.611 62 G HA2 -0.381 3.464 3.960 -0.192 0.000 0.301 62 G HA3 -0.381 3.464 3.960 -0.192 0.000 0.301 62 G C 1.027 176.169 174.900 0.404 0.000 1.233 62 G CA 0.207 45.497 45.100 0.316 0.000 0.993 62 G HN 0.315 nan 8.290 nan 0.000 0.553 63 c N 1.831 120.573 118.600 0.237 0.000 2.449 63 c HA 0.323 4.778 4.570 -0.192 0.000 0.283 63 c C 2.861 177.073 174.090 0.204 0.000 1.453 63 c CA 1.216 57.671 56.329 0.210 0.000 1.779 63 c CB -1.400 41.177 42.510 0.111 0.000 1.779 63 c HN 1.102 nan 8.230 nan 0.000 0.546 64 G N -0.387 108.533 108.800 0.200 0.000 2.813 64 G HA2 0.451 4.296 3.960 -0.192 0.000 0.209 64 G HA3 0.451 4.296 3.960 -0.192 0.000 0.209 64 G C 0.695 175.701 174.900 0.177 0.000 1.150 64 G CA 0.958 46.141 45.100 0.138 0.000 0.785 64 G HN 0.888 nan 8.290 nan 0.000 0.535 65 G N -2.449 106.515 108.800 0.273 0.000 2.381 65 G HA2 0.525 4.369 3.960 -0.192 0.000 0.672 65 G HA3 0.525 4.369 3.960 -0.192 0.000 0.672 65 G C -0.250 174.423 174.900 -0.378 0.000 1.324 65 G CA -0.294 44.905 45.100 0.165 0.000 0.975 65 G HN 1.556 nan 8.290 nan 0.000 0.593 66 G N -1.602 106.756 108.800 -0.736 0.000 2.349 66 G HA2 0.669 4.514 3.960 -0.192 0.000 0.294 66 G HA3 0.669 4.514 3.960 -0.192 0.000 0.294 66 G C -1.676 172.855 174.900 -0.616 0.000 1.380 66 G CA -0.443 43.846 45.100 -1.352 0.000 0.811 66 G HN 1.253 nan 8.290 nan 0.000 0.519 67 L N 0.567 121.481 121.223 -0.516 0.000 2.386 67 L HA 0.371 4.596 4.340 -0.192 0.000 0.271 67 L C 1.196 177.988 176.870 -0.131 0.000 0.993 67 L CA -1.033 53.693 54.840 -0.190 0.000 0.819 67 L CB 2.174 44.141 42.059 -0.153 0.000 1.294 67 L HN 0.602 nan 8.230 nan 0.000 0.414 68 M N 0.639 120.203 119.600 -0.061 0.000 2.149 68 M HA -0.197 4.167 4.480 -0.192 0.000 0.261 68 M C 1.505 177.651 176.300 -0.257 0.000 1.064 68 M CA 1.649 56.816 55.300 -0.221 0.000 1.102 68 M CB -0.568 31.922 32.600 -0.182 0.000 1.369 68 M HN 0.724 nan 8.290 nan 0.000 0.408 69 D N 0.014 120.389 120.400 -0.041 0.000 2.104 69 D HA -0.183 4.341 4.640 -0.192 0.000 0.194 69 D C 1.709 177.981 176.300 -0.047 0.000 0.994 69 D CA 1.393 55.422 54.000 0.049 0.000 0.830 69 D CB -0.038 40.838 40.800 0.127 0.000 0.959 69 D HN 0.283 nan 8.370 nan 0.000 0.452 70 N N -0.018 118.622 118.700 -0.099 0.000 2.120 70 N HA -0.108 4.516 4.740 -0.192 0.000 0.188 70 N C 1.671 177.130 175.510 -0.084 0.000 1.024 70 N CA 1.332 54.314 53.050 -0.114 0.000 0.852 70 N CB -0.603 37.732 38.487 -0.252 0.000 1.003 70 N HN 0.293 nan 8.380 nan 0.000 0.424 71 A N 0.454 123.185 122.820 -0.148 0.000 1.898 71 A HA -0.059 4.145 4.320 -0.192 0.000 0.216 71 A C 1.918 179.472 177.584 -0.049 0.000 1.181 71 A CA 0.932 52.929 52.037 -0.067 0.000 0.620 71 A CB -0.779 18.183 19.000 -0.062 0.000 0.819 71 A HN 0.143 nan 8.150 nan 0.000 0.442 72 F N 0.793 120.653 119.950 -0.151 0.000 2.134 72 F HA -0.138 4.242 4.527 -0.244 0.000 0.299 72 F C 2.317 178.032 175.800 -0.140 0.000 1.097 72 F CA 1.248 59.094 58.000 -0.257 0.000 1.264 72 F CB -0.717 37.827 39.000 -0.760 0.000 1.001 72 F HN 0.202 nan 8.300 nan 0.000 0.479 73 N N -0.852 117.895 118.700 0.079 0.000 2.120 73 N HA -0.235 4.389 4.740 -0.192 0.000 0.188 73 N C 1.765 177.328 175.510 0.087 0.000 1.024 73 N CA 1.314 54.438 53.050 0.124 0.000 0.852 73 N CB -0.904 37.660 38.487 0.129 0.000 1.003 73 N HN 0.450 nan 8.380 nan 0.000 0.424 74 W N 1.927 123.200 121.300 -0.046 0.000 2.355 74 W HA 0.000 4.533 4.660 -0.212 0.000 0.309 74 W C 2.025 178.514 176.519 -0.050 0.000 1.206 74 W CA 1.018 58.330 57.345 -0.056 0.000 1.284 74 W CB -0.446 28.964 29.460 -0.083 0.000 1.145 74 W HN -0.051 nan 8.180 nan 0.000 0.502 75 I N -0.201 120.380 120.570 0.018 0.000 2.127 75 I HA -0.367 3.688 4.170 -0.192 0.000 0.241 75 I C 2.186 178.131 176.117 -0.288 0.000 1.075 75 I CA 1.696 62.878 61.300 -0.196 0.000 1.334 75 I CB -1.058 36.950 38.000 0.014 0.000 1.040 75 I HN -0.153 nan 8.210 nan 0.000 0.405 76 V N 0.904 120.739 119.914 -0.131 0.000 2.323 76 V HA -0.207 3.798 4.120 -0.192 0.000 0.244 76 V C 1.892 177.894 176.094 -0.154 0.000 1.041 76 V CA 1.857 64.096 62.300 -0.102 0.000 1.025 76 V CB -0.643 31.179 31.823 -0.003 0.000 0.656 76 V HN 0.447 nan 8.190 nan 0.000 0.451 77 N N -0.662 117.937 118.700 -0.168 0.000 2.392 77 N HA 0.022 4.647 4.740 -0.192 0.000 0.177 77 N C 1.674 177.036 175.510 -0.247 0.000 1.066 77 N CA 0.953 53.911 53.050 -0.153 0.000 0.895 77 N CB 0.667 39.106 38.487 -0.082 0.000 0.988 77 N HN 0.364 nan 8.380 nan 0.000 0.457 78 S N -0.662 114.751 115.700 -0.479 0.000 2.589 78 S HA 0.174 4.529 4.470 -0.192 0.000 0.235 78 S C 0.861 175.033 174.600 -0.714 0.000 1.051 78 S CA -0.428 57.407 58.200 -0.608 0.000 0.978 78 S CB 0.829 63.536 63.200 -0.822 0.000 0.929 78 S HN 0.301 nan 8.310 nan 0.000 0.523 79 N N 0.601 118.808 118.700 -0.822 0.000 2.291 79 N HA 0.186 4.810 4.740 -0.192 0.000 0.244 79 N C 0.670 175.976 175.510 -0.340 0.000 1.216 79 N CA 0.501 53.176 53.050 -0.625 0.000 0.879 79 N CB 0.583 38.515 38.487 -0.924 0.000 1.167 79 N HN 0.407 nan 8.380 nan 0.000 0.515 80 G N 0.463 109.108 108.800 -0.258 0.000 2.168 80 G HA2 -0.307 3.538 3.960 -0.192 0.000 0.257 80 G HA3 -0.307 3.538 3.960 -0.192 0.000 0.257 80 G C 0.892 175.711 174.900 -0.135 0.000 0.997 80 G CA 0.336 45.347 45.100 -0.148 0.000 0.708 80 G HN 0.734 nan 8.290 nan 0.000 0.520 81 G N -1.543 107.153 108.800 -0.172 0.000 2.179 81 G HA2 -0.313 3.531 3.960 -0.192 0.000 0.260 81 G HA3 -0.313 3.531 3.960 -0.192 0.000 0.260 81 G C 0.184 174.986 174.900 -0.164 0.000 0.977 81 G CA 0.730 45.752 45.100 -0.129 0.000 0.641 81 G HN 1.121 nan 8.290 nan 0.000 0.533 82 N N -0.606 117.960 118.700 -0.223 0.000 2.524 82 N HA 0.541 5.165 4.740 -0.192 0.000 0.283 82 N C -0.547 174.704 175.510 -0.432 0.000 1.142 82 N CA -0.258 52.628 53.050 -0.273 0.000 0.984 82 N CB 1.890 40.258 38.487 -0.198 0.000 1.155 82 N HN 0.089 nan 8.380 nan 0.000 0.467 83 V N 2.912 122.574 119.914 -0.421 0.000 2.525 83 V HA 0.358 4.362 4.120 -0.192 0.000 0.299 83 V C -0.768 175.134 176.094 -0.320 0.000 1.034 83 V CA -0.783 61.254 62.300 -0.437 0.000 0.863 83 V CB 0.546 32.193 31.823 -0.293 0.000 0.999 83 V HN 0.469 nan 8.190 nan 0.000 0.423 84 F N 2.131 122.041 119.950 -0.067 0.000 2.410 84 F HA 0.476 4.907 4.527 -0.159 0.000 0.334 84 F C 1.407 177.185 175.800 -0.036 0.000 1.134 84 F CA -0.771 57.215 58.000 -0.022 0.000 1.227 84 F CB 0.484 39.502 39.000 0.031 0.000 1.194 84 F HN 0.612 nan 8.300 nan 0.000 0.571 85 T N -2.137 112.545 114.554 0.212 0.000 2.898 85 T HA 0.091 4.326 4.350 -0.192 0.000 0.301 85 T C 1.068 175.847 174.700 0.132 0.000 1.049 85 T CA -0.481 61.687 62.100 0.113 0.000 1.095 85 T CB 0.830 69.757 68.868 0.099 0.000 0.976 85 T HN 0.793 nan 8.240 nan 0.000 0.539 86 E N 1.185 121.433 120.200 0.079 0.000 2.118 86 E HA -0.184 4.050 4.350 -0.192 0.000 0.195 86 E C 2.326 178.999 176.600 0.123 0.000 0.992 86 E CA 1.162 57.615 56.400 0.088 0.000 0.804 86 E CB -0.547 29.185 29.700 0.054 0.000 0.741 86 E HN 0.853 nan 8.360 nan 0.000 0.458 87 A N 0.329 123.211 122.820 0.105 0.000 1.908 87 A HA -0.184 4.021 4.320 -0.192 0.000 0.218 87 A C 2.313 179.963 177.584 0.110 0.000 1.181 87 A CA 1.896 53.990 52.037 0.095 0.000 0.627 87 A CB -0.665 18.380 19.000 0.076 0.000 0.818 87 A HN 0.301 nan 8.150 nan 0.000 0.445 88 S N -3.256 112.529 115.700 0.141 0.000 2.461 88 S HA 0.052 4.406 4.470 -0.192 0.000 0.228 88 S C 0.283 175.025 174.600 0.236 0.000 1.005 88 S CA 0.319 58.611 58.200 0.154 0.000 0.942 88 S CB -0.158 63.148 63.200 0.176 0.000 0.776 88 S HN 0.573 nan 8.310 nan 0.000 0.514 89 Y N 2.213 122.581 120.300 0.112 0.000 2.516 89 Y HA 0.332 4.767 4.550 -0.191 0.000 0.329 89 Y C -2.829 173.110 175.900 0.066 0.000 1.095 89 Y CA -2.443 55.708 58.100 0.085 0.000 1.213 89 Y CB 1.235 39.698 38.460 0.006 0.000 1.109 89 Y HN 0.187 nan 8.280 nan 0.000 0.630 90 P HA -0.004 nan 4.420 nan 0.000 0.276 90 P C -1.107 176.332 177.300 0.232 0.000 1.252 90 P CA -0.027 63.205 63.100 0.220 0.000 0.802 90 P CB 1.245 33.038 31.700 0.156 0.000 1.035 91 Y N 1.855 122.196 120.300 0.070 0.000 2.436 91 Y HA 0.206 4.640 4.550 -0.193 0.000 0.336 91 Y C 1.090 177.032 175.900 0.069 0.000 1.049 91 Y CA 0.322 58.453 58.100 0.051 0.000 1.294 91 Y CB 0.231 38.736 38.460 0.075 0.000 1.179 91 Y HN 0.141 nan 8.280 nan 0.000 0.520 92 V N 0.533 120.239 119.914 -0.348 0.000 3.432 92 V HA 0.219 4.224 4.120 -0.192 0.000 0.298 92 V C 0.703 176.567 176.094 -0.382 0.000 1.464 92 V CA 0.626 62.778 62.300 -0.247 0.000 1.046 92 V CB 0.388 32.158 31.823 -0.087 0.000 0.887 92 V HN 0.650 nan 8.190 nan 0.000 0.441 93 S N 1.616 116.840 115.700 -0.793 0.000 2.671 93 S HA 0.261 4.615 4.470 -0.192 0.000 0.220 93 S C 1.826 176.244 174.600 -0.303 0.000 0.951 93 S CA 0.715 58.612 58.200 -0.505 0.000 0.932 93 S CB 0.334 63.272 63.200 -0.437 0.000 0.777 93 S HN 0.808 nan 8.310 nan 0.000 0.508 94 G N 2.072 110.748 108.800 -0.207 0.000 2.534 94 G HA2 -0.103 3.742 3.960 -0.192 0.000 0.217 94 G HA3 -0.103 3.742 3.960 -0.192 0.000 0.217 94 G C 0.946 175.860 174.900 0.025 0.000 1.128 94 G CA 0.261 45.418 45.100 0.094 0.000 0.784 94 G HN 0.421 nan 8.290 nan 0.000 0.542 95 N N 0.303 118.991 118.700 -0.020 0.000 2.273 95 N HA 0.188 4.812 4.740 -0.192 0.000 0.231 95 N C 1.500 176.995 175.510 -0.025 0.000 1.134 95 N CA 0.628 53.668 53.050 -0.017 0.000 0.856 95 N CB 0.743 39.222 38.487 -0.014 0.000 1.068 95 N HN 0.331 nan 8.380 nan 0.000 0.510 96 G N 0.415 109.197 108.800 -0.031 0.000 2.179 96 G HA2 -0.254 3.591 3.960 -0.192 0.000 0.260 96 G HA3 -0.254 3.591 3.960 -0.192 0.000 0.260 96 G C -0.017 174.863 174.900 -0.033 0.000 0.977 96 G CA -0.157 44.928 45.100 -0.025 0.000 0.641 96 G HN 0.242 nan 8.290 nan 0.000 0.533 97 E N 0.658 120.829 120.200 -0.049 0.000 2.392 97 E HA 0.302 4.537 4.350 -0.192 0.000 0.264 97 E C 0.594 177.162 176.600 -0.053 0.000 1.024 97 E CA 0.451 56.824 56.400 -0.044 0.000 0.903 97 E CB 0.516 30.189 29.700 -0.046 0.000 0.963 97 E HN 0.633 nan 8.360 nan 0.000 0.432 98 Q N 2.679 122.462 119.800 -0.028 0.000 3.064 98 Q HA 0.259 4.484 4.340 -0.192 0.000 0.258 98 Q C -2.045 173.954 176.000 -0.003 0.000 0.972 98 Q CA -1.441 54.352 55.803 -0.018 0.000 0.761 98 Q CB 1.311 30.049 28.738 0.000 0.000 1.281 98 Q HN 0.330 nan 8.270 nan 0.000 0.455 99 P HA -0.074 nan 4.420 nan 0.000 0.272 99 P C -0.301 177.021 177.300 0.037 0.000 1.240 99 P CA -0.307 62.804 63.100 0.018 0.000 0.791 99 P CB 0.701 32.416 31.700 0.023 0.000 0.978 100 Q N 0.219 120.042 119.800 0.039 0.000 2.386 100 Q HA 0.034 4.259 4.340 -0.192 0.000 0.282 100 Q C -0.178 175.877 176.000 0.091 0.000 1.050 100 Q CA -0.562 55.272 55.803 0.052 0.000 0.918 100 Q CB 0.041 28.805 28.738 0.042 0.000 1.266 100 Q HN 0.516 nan 8.270 nan 0.000 0.423 101 c N 3.319 121.980 118.600 0.102 0.000 2.465 101 c HA -0.067 4.387 4.570 -0.192 0.000 0.402 101 c C 1.415 175.605 174.090 0.167 0.000 1.448 101 c CA 0.122 56.554 56.329 0.173 0.000 1.589 101 c CB -0.554 42.047 42.510 0.152 0.000 2.535 101 c HN 1.049 nan 8.230 nan 0.000 0.600 102 Q N 3.636 123.557 119.800 0.202 0.000 1.961 102 Q HA 0.049 4.274 4.340 -0.192 0.000 0.197 102 Q C 0.681 176.784 176.000 0.172 0.000 0.977 102 Q CA 0.711 56.556 55.803 0.069 0.000 0.830 102 Q CB -0.178 28.446 28.738 -0.190 0.000 0.896 102 Q HN 0.884 nan 8.270 nan 0.000 0.437 103 M N 1.743 121.541 119.600 0.330 0.000 2.265 103 M HA -0.260 4.105 4.480 -0.192 0.000 0.535 103 M C -0.654 175.739 176.300 0.156 0.000 1.147 103 M CA 0.610 56.132 55.300 0.369 0.000 0.560 103 M CB -0.336 32.496 32.600 0.387 0.000 1.875 103 M HN 0.357 nan 8.290 nan 0.000 0.584 104 N N 1.953 120.682 118.700 0.049 0.000 4.474 104 N HA 0.064 4.688 4.740 -0.192 0.000 0.116 104 N C 0.058 175.316 175.510 -0.421 0.000 1.143 104 N CA 1.001 53.936 53.050 -0.192 0.000 1.918 104 N CB -0.254 38.122 38.487 -0.184 0.000 1.572 104 N HN 1.160 nan 8.380 nan 0.000 0.821 105 G N 1.196 109.837 108.800 -0.266 0.000 2.155 105 G HA2 -0.315 3.529 3.960 -0.192 0.000 0.257 105 G HA3 -0.315 3.529 3.960 -0.192 0.000 0.257 105 G C 0.028 174.718 174.900 -0.350 0.000 0.983 105 G CA 0.781 45.728 45.100 -0.255 0.000 0.676 105 G HN 0.751 nan 8.290 nan 0.000 0.528 106 H N 0.456 119.284 119.070 -0.404 0.000 2.897 106 H HA 0.367 4.810 4.556 -0.189 0.000 0.347 106 H C 0.811 175.981 175.328 -0.262 0.000 1.068 106 H CA 0.528 56.281 56.048 -0.492 0.000 1.426 106 H CB 0.660 29.723 29.762 -1.166 0.000 1.410 106 H HN 0.453 nan 8.280 nan 0.000 0.597 107 E N 3.078 123.287 120.200 0.016 0.000 2.480 107 E HA -0.029 4.206 4.350 -0.192 0.000 0.258 107 E C -0.518 176.206 176.600 0.206 0.000 0.984 107 E CA -0.224 56.228 56.400 0.086 0.000 0.930 107 E CB 0.360 30.107 29.700 0.077 0.000 0.936 107 E HN 0.455 nan 8.360 nan 0.000 0.466 108 I N 5.005 125.690 120.570 0.191 0.000 2.363 108 I HA 0.096 4.151 4.170 -0.192 0.000 0.292 108 I C 1.345 177.484 176.117 0.038 0.000 1.075 108 I CA 0.002 61.417 61.300 0.191 0.000 1.333 108 I CB 1.247 39.329 38.000 0.136 0.000 1.415 108 I HN 0.738 nan 8.210 nan 0.000 0.502 109 G N 4.879 113.650 108.800 -0.048 0.000 2.492 109 G HA2 0.460 4.304 3.960 -0.192 0.000 0.214 109 G HA3 0.460 4.304 3.960 -0.192 0.000 0.214 109 G C 0.429 174.953 174.900 -0.627 0.000 1.147 109 G CA 0.679 45.667 45.100 -0.186 0.000 0.809 109 G HN 0.681 nan 8.290 nan 0.000 0.533 110 A N -1.460 120.868 122.820 -0.820 0.000 2.599 110 A HA 0.863 5.067 4.320 -0.192 0.000 0.290 110 A C -1.333 175.754 177.584 -0.829 0.000 1.101 110 A CA 0.069 51.149 52.037 -1.596 0.000 0.674 110 A CB 1.035 19.190 19.000 -1.409 0.000 1.277 110 A HN 1.337 nan 8.150 nan 0.000 0.419 111 A N 0.255 122.673 122.820 -0.670 0.000 2.486 111 A HA 0.812 5.016 4.320 -0.192 0.000 0.300 111 A C -0.592 176.990 177.584 -0.004 0.000 1.048 111 A CA -0.155 51.766 52.037 -0.194 0.000 0.696 111 A CB 0.768 19.734 19.000 -0.057 0.000 1.278 111 A HN 2.043 nan 8.150 nan 0.000 0.405 112 I N -1.056 119.508 120.570 -0.009 0.000 2.846 112 I HA 0.810 4.864 4.170 -0.192 0.000 0.307 112 I C 0.585 176.714 176.117 0.020 0.000 1.053 112 I CA -0.345 60.978 61.300 0.039 0.000 1.050 112 I CB 2.540 40.564 38.000 0.040 0.000 1.239 112 I HN 0.584 nan 8.210 nan 0.000 0.439 113 T N -2.174 112.395 114.554 0.025 0.000 2.971 113 T HA 0.315 4.549 4.350 -0.192 0.000 0.252 113 T C 0.194 174.900 174.700 0.010 0.000 1.022 113 T CA 0.294 62.402 62.100 0.013 0.000 0.980 113 T CB 0.049 68.926 68.868 0.015 0.000 1.044 113 T HN 0.807 nan 8.240 nan 0.000 0.501 114 D N 0.275 120.682 120.400 0.012 0.000 2.809 114 D HA 0.262 4.786 4.640 -0.192 0.000 0.336 114 D C -1.787 174.517 176.300 0.006 0.000 1.367 114 D CA -0.435 53.574 54.000 0.015 0.000 0.815 114 D CB 1.266 42.044 40.800 -0.037 0.000 1.381 114 D HN 0.391 nan 8.370 nan 0.000 0.471 115 H N -1.847 117.107 119.070 -0.194 0.000 3.016 115 H HA 0.693 5.133 4.556 -0.193 0.000 0.362 115 H C -1.050 174.147 175.328 -0.218 0.000 1.233 115 H CA -0.723 55.112 56.048 -0.355 0.000 1.124 115 H CB 0.760 30.097 29.762 -0.708 0.000 1.850 115 H HN 0.287 nan 8.280 nan 0.000 0.549 116 V N -0.957 118.823 119.914 -0.224 0.000 2.914 116 V HA 0.487 4.491 4.120 -0.192 0.000 0.314 116 V C -0.576 175.418 176.094 -0.167 0.000 1.084 116 V CA -0.935 61.235 62.300 -0.217 0.000 0.963 116 V CB 2.296 34.025 31.823 -0.156 0.000 1.025 116 V HN 0.790 nan 8.190 nan 0.000 0.432 117 D N 2.617 122.923 120.400 -0.157 0.000 2.168 117 D HA 0.593 5.118 4.640 -0.192 0.000 0.246 117 D C -0.564 175.631 176.300 -0.175 0.000 1.050 117 D CA -0.069 53.861 54.000 -0.117 0.000 0.857 117 D CB 2.585 43.340 40.800 -0.075 0.000 1.169 117 D HN 0.514 nan 8.370 nan 0.000 0.453 118 L N 2.880 123.991 121.223 -0.185 0.000 2.360 118 L HA 0.362 4.587 4.340 -0.192 0.000 0.271 118 L C -1.835 174.967 176.870 -0.114 0.000 1.057 118 L CA -1.595 53.117 54.840 -0.212 0.000 0.803 118 L CB 1.391 43.298 42.059 -0.254 0.000 1.207 118 L HN 0.173 nan 8.230 nan 0.000 0.445 119 P HA 0.031 nan 4.420 nan 0.000 0.272 119 P C -1.328 175.952 177.300 -0.033 0.000 1.240 119 P CA -0.441 62.631 63.100 -0.046 0.000 0.791 119 P CB 0.459 32.143 31.700 -0.027 0.000 0.978 120 Q N 0.958 120.747 119.800 -0.018 0.000 3.026 120 Q HA 0.178 4.402 4.340 -0.192 0.000 0.258 120 Q C -0.316 175.692 176.000 0.012 0.000 1.388 120 Q CA 0.376 56.174 55.803 -0.007 0.000 1.000 120 Q CB -0.240 28.495 28.738 -0.004 0.000 1.634 120 Q HN 0.332 nan 8.270 nan 0.000 0.571 121 D N 0.884 121.297 120.400 0.023 0.000 2.354 121 D HA 0.042 4.567 4.640 -0.192 0.000 0.230 121 D C 0.155 176.505 176.300 0.082 0.000 1.361 121 D CA -0.113 53.914 54.000 0.044 0.000 0.992 121 D CB 0.931 41.750 40.800 0.031 0.000 1.409 121 D HN 0.244 nan 8.370 nan 0.000 0.573 122 E N 1.290 121.567 120.200 0.127 0.000 2.118 122 E HA -0.181 4.054 4.350 -0.192 0.000 0.195 122 E C 0.649 177.369 176.600 0.200 0.000 0.992 122 E CA 1.078 57.632 56.400 0.256 0.000 0.804 122 E CB 0.414 30.307 29.700 0.321 0.000 0.741 122 E HN 0.444 nan 8.360 nan 0.000 0.458 123 D N 0.322 120.772 120.400 0.083 0.000 2.097 123 D HA -0.119 4.406 4.640 -0.192 0.000 0.195 123 D C 1.879 178.222 176.300 0.071 0.000 0.989 123 D CA 1.315 55.334 54.000 0.031 0.000 0.827 123 D CB -0.275 40.531 40.800 0.010 0.000 0.966 123 D HN 0.162 nan 8.370 nan 0.000 0.456 124 A N 0.516 123.385 122.820 0.082 0.000 1.933 124 A HA -0.117 4.087 4.320 -0.192 0.000 0.218 124 A C 2.361 180.032 177.584 0.144 0.000 1.175 124 A CA 0.828 52.924 52.037 0.097 0.000 0.628 124 A CB -0.678 18.359 19.000 0.062 0.000 0.814 124 A HN 0.189 nan 8.150 nan 0.000 0.444 125 I N -0.197 120.457 120.570 0.140 0.000 2.179 125 I HA -0.287 3.768 4.170 -0.192 0.000 0.242 125 I C 2.983 179.278 176.117 0.298 0.000 1.088 125 I CA 1.100 62.495 61.300 0.158 0.000 1.357 125 I CB -0.336 37.697 38.000 0.054 0.000 1.051 125 I HN 0.348 nan 8.210 nan 0.000 0.409 126 A N 0.708 123.735 122.820 0.346 0.000 1.883 126 A HA -0.202 4.003 4.320 -0.192 0.000 0.217 126 A C 2.539 180.294 177.584 0.284 0.000 1.186 126 A CA 2.022 54.207 52.037 0.247 0.000 0.624 126 A CB -0.950 17.847 19.000 -0.338 0.000 0.822 126 A HN 0.439 nan 8.150 nan 0.000 0.444 127 A N -1.776 121.167 122.820 0.205 0.000 1.902 127 A HA -0.125 4.079 4.320 -0.192 0.000 0.217 127 A C 2.176 179.906 177.584 0.245 0.000 1.181 127 A CA 1.659 53.818 52.037 0.204 0.000 0.623 127 A CB -0.810 18.276 19.000 0.143 0.000 0.818 127 A HN 0.703 nan 8.150 nan 0.000 0.443 128 Y N -0.155 120.232 120.300 0.145 0.000 2.200 128 Y HA -0.122 4.307 4.550 -0.201 0.000 0.290 128 Y C 2.121 178.124 175.900 0.170 0.000 1.137 128 Y CA 1.772 59.946 58.100 0.123 0.000 1.163 128 Y CB -0.158 38.347 38.460 0.075 0.000 0.988 128 Y HN 0.297 nan 8.280 nan 0.000 0.518 129 L N -0.105 121.376 121.223 0.429 0.000 2.012 129 L HA -0.195 4.029 4.340 -0.192 0.000 0.210 129 L C 2.481 179.676 176.870 0.542 0.000 1.073 129 L CA 1.842 56.942 54.840 0.432 0.000 0.748 129 L CB -0.699 41.668 42.059 0.512 0.000 0.891 129 L HN 0.282 nan 8.230 nan 0.000 0.431 130 A N -0.644 122.472 122.820 0.493 0.000 1.933 130 A HA -0.261 3.943 4.320 -0.192 0.000 0.218 130 A C 2.133 179.943 177.584 0.376 0.000 1.175 130 A CA 1.898 54.181 52.037 0.411 0.000 0.628 130 A CB -0.547 18.626 19.000 0.288 0.000 0.814 130 A HN 0.586 nan 8.150 nan 0.000 0.444 131 E N -0.117 120.218 120.200 0.225 0.000 2.170 131 E HA -0.036 4.198 4.350 -0.192 0.000 0.191 131 E C 1.402 178.051 176.600 0.082 0.000 0.981 131 E CA 1.345 57.813 56.400 0.112 0.000 0.830 131 E CB 0.003 29.683 29.700 -0.034 0.000 0.775 131 E HN 0.572 nan 8.360 nan 0.000 0.470 132 N N -0.818 117.848 118.700 -0.056 0.000 2.257 132 N HA 0.234 4.859 4.740 -0.192 0.000 0.200 132 N C 0.118 175.382 175.510 -0.410 0.000 1.163 132 N CA 0.831 53.727 53.050 -0.258 0.000 0.891 132 N CB 1.656 39.809 38.487 -0.556 0.000 1.067 132 N HN 0.189 nan 8.380 nan 0.000 0.497 133 G N 1.202 109.632 108.800 -0.617 0.000 2.462 133 G HA2 -0.121 3.724 3.960 -0.192 0.000 0.685 133 G HA3 -0.121 3.724 3.960 -0.192 0.000 0.685 133 G C -3.150 171.362 174.900 -0.646 0.000 1.295 133 G CA -1.131 43.139 45.100 -1.384 0.000 0.941 133 G HN -0.132 nan 8.290 nan 0.000 0.554 134 P HA 0.395 nan 4.420 nan 0.000 0.265 134 P C -0.054 177.230 177.300 -0.026 0.000 1.187 134 P CA 0.166 63.192 63.100 -0.123 0.000 0.766 134 P CB 0.374 32.049 31.700 -0.042 0.000 0.820 135 L N 1.687 122.934 121.223 0.041 0.000 2.346 135 L HA 0.643 4.867 4.340 -0.192 0.000 0.274 135 L C 0.427 177.318 176.870 0.034 0.000 1.007 135 L CA -1.307 53.562 54.840 0.048 0.000 0.818 135 L CB 1.850 43.936 42.059 0.046 0.000 1.284 135 L HN 0.300 nan 8.230 nan 0.000 0.424 136 A N 4.301 127.164 122.820 0.071 0.000 2.450 136 A HA 0.623 4.827 4.320 -0.192 0.000 0.255 136 A C -0.354 177.231 177.584 0.001 0.000 1.096 136 A CA -0.073 51.998 52.037 0.056 0.000 0.778 136 A CB 0.008 19.103 19.000 0.159 0.000 1.031 136 A HN 0.715 nan 8.150 nan 0.000 0.494 137 I N -1.076 119.461 120.570 -0.055 0.000 2.969 137 I HA 0.863 4.917 4.170 -0.192 0.000 0.307 137 I C -0.202 175.850 176.117 -0.109 0.000 1.149 137 I CA -1.146 60.100 61.300 -0.089 0.000 1.008 137 I CB 2.284 40.198 38.000 -0.143 0.000 1.232 137 I HN 0.642 nan 8.210 nan 0.000 0.435 138 A N 3.988 126.751 122.820 -0.095 0.000 2.325 138 A HA 0.888 5.092 4.320 -0.192 0.000 0.333 138 A C -0.353 177.162 177.584 -0.114 0.000 1.155 138 A CA -0.365 51.612 52.037 -0.100 0.000 0.814 138 A CB 1.442 20.411 19.000 -0.051 0.000 1.206 138 A HN 1.369 nan 8.150 nan 0.000 0.482 139 V N -1.025 118.802 119.914 -0.145 0.000 3.130 139 V HA 0.616 4.621 4.120 -0.192 0.000 0.310 139 V C -0.820 175.200 176.094 -0.125 0.000 1.158 139 V CA -0.992 61.221 62.300 -0.145 0.000 1.029 139 V CB 1.922 33.599 31.823 -0.243 0.000 1.057 139 V HN 0.782 nan 8.190 nan 0.000 0.436 140 D N 1.679 122.026 120.400 -0.089 0.000 2.325 140 D HA 0.508 5.032 4.640 -0.192 0.000 0.251 140 D C 0.757 176.961 176.300 -0.159 0.000 1.196 140 D CA 0.434 54.394 54.000 -0.067 0.000 0.866 140 D CB 1.760 42.560 40.800 -0.001 0.000 1.101 140 D HN 0.976 nan 8.370 nan 0.000 0.476 141 A N 3.300 126.006 122.820 -0.190 0.000 2.278 141 A HA 0.036 4.241 4.320 -0.192 0.000 0.212 141 A C 1.899 179.513 177.584 0.050 0.000 1.213 141 A CA 0.099 51.955 52.037 -0.302 0.000 0.840 141 A CB -0.118 18.720 19.000 -0.270 0.000 0.866 141 A HN 0.607 nan 8.150 nan 0.000 0.489 142 T N 0.273 114.875 114.554 0.080 0.000 2.665 142 T HA -0.143 4.092 4.350 -0.192 0.000 0.268 142 T C 2.050 176.888 174.700 0.230 0.000 1.035 142 T CA 2.191 64.371 62.100 0.132 0.000 1.151 142 T CB -0.175 68.750 68.868 0.095 0.000 0.862 142 T HN 0.504 nan 8.240 nan 0.000 0.438 143 S N 0.489 116.364 115.700 0.291 0.000 2.522 143 S HA 0.108 4.463 4.470 -0.192 0.000 0.227 143 S C 1.440 176.340 174.600 0.500 0.000 0.986 143 S CA 0.218 58.620 58.200 0.337 0.000 0.929 143 S CB -0.332 63.039 63.200 0.285 0.000 0.769 143 S HN 0.346 nan 8.310 nan 0.000 0.529 144 F N 1.686 121.809 119.950 0.289 0.000 2.293 144 F HA 0.071 4.481 4.527 -0.195 0.000 0.300 144 F C 2.136 178.355 175.800 0.698 0.000 1.086 144 F CA 0.359 58.645 58.000 0.476 0.000 1.375 144 F CB -0.657 38.528 39.000 0.308 0.000 1.045 144 F HN 0.194 nan 8.300 nan 0.000 0.516 145 M N -0.781 119.214 119.600 0.658 0.000 2.279 145 M HA -0.145 4.220 4.480 -0.192 0.000 0.264 145 M C 0.649 177.206 176.300 0.429 0.000 1.062 145 M CA 1.455 57.041 55.300 0.477 0.000 1.099 145 M CB -0.858 31.883 32.600 0.235 0.000 1.394 145 M HN 0.069 nan 8.290 nan 0.000 0.426 146 D N -1.400 119.229 120.400 0.381 0.000 2.538 146 D HA 0.071 4.596 4.640 -0.192 0.000 0.231 146 D C -0.260 176.192 176.300 0.254 0.000 1.229 146 D CA -0.137 54.020 54.000 0.261 0.000 0.828 146 D CB 0.163 41.067 40.800 0.173 0.000 1.035 146 D HN 0.289 nan 8.370 nan 0.000 0.495 147 Y N 1.717 122.128 120.300 0.186 0.000 2.442 147 Y HA 0.035 4.470 4.550 -0.192 0.000 0.330 147 Y C 0.469 176.258 175.900 -0.184 0.000 1.129 147 Y CA 0.727 58.814 58.100 -0.022 0.000 1.365 147 Y CB 0.316 38.719 38.460 -0.095 0.000 1.233 147 Y HN -0.157 nan 8.280 nan 0.000 0.529 148 N N 3.349 121.599 118.700 -0.749 0.000 2.240 148 N HA 0.394 5.018 4.740 -0.192 0.000 0.240 148 N C -0.773 174.218 175.510 -0.866 0.000 1.277 148 N CA 0.089 52.729 53.050 -0.683 0.000 0.873 148 N CB 1.399 39.690 38.487 -0.326 0.000 1.222 148 N HN 0.895 nan 8.380 nan 0.000 0.507 149 G N -0.302 107.579 108.800 -1.533 0.000 2.484 149 G HA2 0.404 4.248 3.960 -0.192 0.000 0.685 149 G HA3 0.404 4.248 3.960 -0.192 0.000 0.685 149 G C -0.051 174.602 174.900 -0.412 0.000 1.294 149 G CA -0.491 44.084 45.100 -0.875 0.000 0.879 149 G HN 0.664 nan 8.290 nan 0.000 0.646 150 G N -1.002 107.714 108.800 -0.139 0.000 2.660 150 G HA2 0.245 4.089 3.960 -0.192 0.000 0.247 150 G HA3 0.245 4.089 3.960 -0.192 0.000 0.247 150 G C -0.254 174.691 174.900 0.075 0.000 1.328 150 G CA -0.099 44.978 45.100 -0.038 0.000 0.884 150 G HN 1.675 nan 8.290 nan 0.000 0.531 151 I N 1.222 121.805 120.570 0.022 0.000 2.307 151 I HA 0.328 4.383 4.170 -0.192 0.000 0.289 151 I C 0.894 177.057 176.117 0.076 0.000 1.021 151 I CA -0.582 60.733 61.300 0.025 0.000 1.224 151 I CB 1.052 39.054 38.000 0.003 0.000 1.376 151 I HN 0.364 nan 8.210 nan 0.000 0.470 152 L N 6.038 127.307 121.223 0.076 0.000 2.455 152 L HA 0.122 4.346 4.340 -0.192 0.000 0.272 152 L C 1.346 178.273 176.870 0.095 0.000 1.174 152 L CA 0.188 55.081 54.840 0.088 0.000 0.869 152 L CB 0.636 42.732 42.059 0.062 0.000 1.130 152 L HN 0.744 nan 8.230 nan 0.000 0.474 153 T N -3.815 110.793 114.554 0.090 0.000 2.975 153 T HA 0.031 4.265 4.350 -0.192 0.000 0.261 153 T C 0.792 175.542 174.700 0.084 0.000 0.984 153 T CA 0.340 62.492 62.100 0.085 0.000 0.911 153 T CB 0.285 69.195 68.868 0.069 0.000 1.127 153 T HN 0.569 nan 8.240 nan 0.000 0.514 154 S N 0.424 116.177 115.700 0.088 0.000 2.740 154 S HA 0.371 4.725 4.470 -0.192 0.000 0.244 154 S C 0.246 174.906 174.600 0.100 0.000 1.101 154 S CA -0.724 57.526 58.200 0.084 0.000 1.123 154 S CB -0.992 62.251 63.200 0.071 0.000 1.012 154 S HN 0.509 nan 8.310 nan 0.000 0.491 155 c N 3.401 122.071 118.600 0.117 0.000 2.642 155 c HA 0.361 4.816 4.570 -0.192 0.000 0.420 155 c C 1.140 175.305 174.090 0.124 0.000 1.349 155 c CA 0.579 56.994 56.329 0.143 0.000 1.821 155 c CB -0.869 41.744 42.510 0.172 0.000 2.637 155 c HN 0.706 nan 8.230 nan 0.000 0.605 156 T N 5.733 120.363 114.554 0.127 0.000 2.867 156 T HA 0.129 4.363 4.350 -0.192 0.000 0.297 156 T C 0.357 175.110 174.700 0.088 0.000 0.989 156 T CA 0.555 62.714 62.100 0.099 0.000 1.159 156 T CB 0.322 69.248 68.868 0.096 0.000 0.928 156 T HN 0.801 nan 8.240 nan 0.000 0.538 157 S N 3.385 119.126 115.700 0.069 0.000 2.204 157 S HA 0.222 4.576 4.470 -0.192 0.000 0.178 157 S C 0.547 175.172 174.600 0.041 0.000 1.493 157 S CA -0.703 57.531 58.200 0.058 0.000 1.266 157 S CB 0.416 63.654 63.200 0.064 0.000 1.232 157 S HN 0.622 nan 8.310 nan 0.000 0.406 158 E N 0.886 121.107 120.200 0.035 0.000 2.399 158 E HA 0.167 4.402 4.350 -0.192 0.000 0.206 158 E C 0.309 176.920 176.600 0.018 0.000 0.812 158 E CA 0.408 56.824 56.400 0.027 0.000 1.138 158 E CB 0.465 30.182 29.700 0.028 0.000 1.140 158 E HN 0.456 nan 8.360 nan 0.000 0.536 159 Q N 0.604 120.413 119.800 0.015 0.000 2.281 159 Q HA 0.322 4.547 4.340 -0.192 0.000 0.263 159 Q C -1.616 174.385 176.000 0.002 0.000 0.989 159 Q CA -0.166 55.642 55.803 0.008 0.000 0.852 159 Q CB 1.335 30.078 28.738 0.008 0.000 1.337 159 Q HN -0.006 nan 8.270 nan 0.000 0.418 160 L N 3.901 125.123 121.223 -0.002 0.000 2.499 160 L HA 0.250 4.474 4.340 -0.192 0.000 0.273 160 L C 0.173 177.045 176.870 0.003 0.000 1.195 160 L CA 0.612 55.447 54.840 -0.008 0.000 0.882 160 L CB 0.388 42.441 42.059 -0.010 0.000 1.133 160 L HN 0.869 nan 8.230 nan 0.000 0.483 161 D N -0.427 119.980 120.400 0.011 0.000 2.583 161 D HA 0.087 4.612 4.640 -0.192 0.000 0.282 161 D C -0.202 176.158 176.300 0.100 0.000 1.485 161 D CA -0.237 53.785 54.000 0.037 0.000 0.834 161 D CB 0.102 40.912 40.800 0.016 0.000 1.258 161 D HN 0.446 nan 8.370 nan 0.000 0.470 162 H N -0.239 118.792 119.070 -0.065 0.000 3.038 162 H HA 0.653 5.094 4.556 -0.191 0.000 0.362 162 H C -1.039 174.237 175.328 -0.087 0.000 1.167 162 H CA -0.419 55.581 56.048 -0.079 0.000 1.197 162 H CB 2.037 31.678 29.762 -0.202 0.000 1.840 162 H HN 0.070 nan 8.280 nan 0.000 0.540 163 G N 2.609 111.328 108.800 -0.136 0.000 2.416 163 G HA2 0.598 4.442 3.960 -0.192 0.000 0.324 163 G HA3 0.598 4.442 3.960 -0.192 0.000 0.324 163 G C -0.752 173.855 174.900 -0.489 0.000 1.194 163 G CA -0.040 44.918 45.100 -0.237 0.000 0.922 163 G HN 0.765 nan 8.290 nan 0.000 0.467 164 V N 0.018 119.695 119.914 -0.396 0.000 3.076 164 V HA 0.856 4.860 4.120 -0.192 0.000 0.311 164 V C -1.307 174.689 176.094 -0.163 0.000 1.346 164 V CA -1.325 60.768 62.300 -0.344 0.000 1.056 164 V CB 1.666 33.254 31.823 -0.392 0.000 1.093 164 V HN 0.738 nan 8.190 nan 0.000 0.468 165 L N 1.319 122.479 121.223 -0.104 0.000 2.376 165 L HA 0.726 4.951 4.340 -0.192 0.000 0.275 165 L C -0.953 175.935 176.870 0.031 0.000 0.987 165 L CA -0.602 54.223 54.840 -0.025 0.000 0.828 165 L CB 1.367 43.426 42.059 -0.001 0.000 1.249 165 L HN 0.829 nan 8.230 nan 0.000 0.409 166 L N 6.176 127.419 121.223 0.034 0.000 2.278 166 L HA 0.357 4.581 4.340 -0.192 0.000 0.287 166 L C 0.642 177.631 176.870 0.198 0.000 1.072 166 L CA 0.352 55.243 54.840 0.084 0.000 0.819 166 L CB 1.312 43.343 42.059 -0.046 0.000 1.176 166 L HN 0.617 nan 8.230 nan 0.000 0.435 167 V N 2.153 122.249 119.914 0.303 0.000 3.645 167 V HA 0.809 4.814 4.120 -0.192 0.000 0.275 167 V C 0.599 176.967 176.094 0.457 0.000 1.356 167 V CA 0.657 63.184 62.300 0.378 0.000 1.051 167 V CB -0.216 31.833 31.823 0.376 0.000 0.828 167 V HN 0.850 nan 8.190 nan 0.000 0.441 168 G N -0.160 108.907 108.800 0.445 0.000 2.430 168 G HA2 0.582 4.427 3.960 -0.192 0.000 0.300 168 G HA3 0.582 4.427 3.960 -0.192 0.000 0.300 168 G C -1.670 173.529 174.900 0.498 0.000 1.330 168 G CA -0.134 45.177 45.100 0.352 0.000 0.813 168 G HN 1.052 nan 8.290 nan 0.000 0.487 169 Y N -1.629 118.763 120.300 0.154 0.000 2.689 169 Y HA 0.805 5.238 4.550 -0.195 0.000 0.333 169 Y C -1.196 174.524 175.900 -0.300 0.000 1.208 169 Y CA -1.345 56.713 58.100 -0.070 0.000 1.055 169 Y CB 1.704 40.001 38.460 -0.272 0.000 1.304 169 Y HN 0.718 nan 8.280 nan 0.000 0.455 170 N N 0.829 119.254 118.700 -0.459 0.000 2.549 170 N HA 0.219 4.843 4.740 -0.192 0.000 0.290 170 N C -1.241 174.001 175.510 -0.447 0.000 1.122 170 N CA -0.405 52.310 53.050 -0.558 0.000 0.885 170 N CB 1.311 39.276 38.487 -0.870 0.000 1.455 170 N HN 0.806 nan 8.380 nan 0.000 0.521 171 D N 2.018 122.316 120.400 -0.171 0.000 2.323 171 D HA 0.063 4.587 4.640 -0.192 0.000 0.209 171 D C 0.831 177.057 176.300 -0.124 0.000 0.973 171 D CA 0.470 54.384 54.000 -0.143 0.000 0.874 171 D CB 0.265 41.021 40.800 -0.072 0.000 0.930 171 D HN 0.549 nan 8.370 nan 0.000 0.521 172 A N 0.447 123.193 122.820 -0.124 0.000 3.077 172 A HA 0.435 4.640 4.320 -0.192 0.000 0.255 172 A C 0.274 177.829 177.584 -0.048 0.000 1.728 172 A CA -0.046 51.946 52.037 -0.075 0.000 1.383 172 A CB -0.314 18.645 19.000 -0.067 0.000 1.097 172 A HN -0.007 nan 8.150 nan 0.000 0.634 173 S N 0.395 116.075 115.700 -0.033 0.000 2.537 173 S HA 0.414 4.769 4.470 -0.192 0.000 0.271 173 S C -1.311 173.312 174.600 0.038 0.000 1.148 173 S CA -0.829 57.396 58.200 0.041 0.000 0.868 173 S CB 0.853 64.133 63.200 0.133 0.000 1.115 173 S HN 0.568 nan 8.310 nan 0.000 0.461 174 N N 3.680 122.414 118.700 0.055 0.000 2.609 174 N HA 0.450 5.075 4.740 -0.192 0.000 0.234 174 N C -2.438 173.110 175.510 0.063 0.000 1.001 174 N CA -1.062 52.014 53.050 0.043 0.000 0.926 174 N CB 1.119 39.623 38.487 0.027 0.000 1.130 174 N HN 0.490 nan 8.380 nan 0.000 0.510 175 P HA 0.500 nan 4.420 nan 0.000 0.286 175 P C -2.946 174.401 177.300 0.079 0.000 1.292 175 P CA -1.817 61.319 63.100 0.059 0.000 0.842 175 P CB 0.621 32.355 31.700 0.057 0.000 1.207 176 P HA 0.089 nan 4.420 nan 0.000 0.268 176 P C -0.987 176.290 177.300 -0.039 0.000 1.208 176 P CA 0.514 63.550 63.100 -0.106 0.000 0.777 176 P CB -0.124 31.469 31.700 -0.180 0.000 0.875 177 Y N -1.674 118.563 120.300 -0.105 0.000 2.553 177 Y HA 0.688 5.122 4.550 -0.194 0.000 0.347 177 Y C -1.162 174.698 175.900 -0.066 0.000 1.019 177 Y CA -1.636 56.426 58.100 -0.064 0.000 1.032 177 Y CB 0.620 39.099 38.460 0.032 0.000 1.284 177 Y HN 0.317 nan 8.280 nan 0.000 0.466 178 W N 2.394 123.884 121.300 0.317 0.000 2.303 178 W HA 0.700 5.247 4.660 -0.190 0.000 0.334 178 W C -0.787 175.946 176.519 0.356 0.000 1.197 178 W CA -0.722 56.799 57.345 0.294 0.000 1.262 178 W CB 1.241 30.820 29.460 0.197 0.000 1.153 178 W HN 0.359 nan 8.180 nan 0.000 0.596 179 I N 3.652 124.583 120.570 0.601 0.000 2.355 179 I HA 0.362 4.417 4.170 -0.192 0.000 0.288 179 I C -0.520 175.834 176.117 0.394 0.000 0.999 179 I CA -0.644 60.915 61.300 0.432 0.000 1.163 179 I CB 0.699 38.908 38.000 0.348 0.000 1.316 179 I HN 0.156 nan 8.210 nan 0.000 0.454 180 I N 6.223 126.999 120.570 0.342 0.000 2.436 180 I HA 0.306 4.361 4.170 -0.192 0.000 0.289 180 I C -0.107 176.126 176.117 0.193 0.000 1.010 180 I CA -0.755 60.686 61.300 0.235 0.000 1.098 180 I CB 2.004 40.084 38.000 0.134 0.000 1.266 180 I HN 0.490 nan 8.210 nan 0.000 0.434 181 K N 5.223 125.645 120.400 0.036 0.000 2.285 181 K HA 0.232 4.436 4.320 -0.192 0.000 0.286 181 K C -0.429 175.986 176.600 -0.308 0.000 1.072 181 K CA -0.326 55.714 56.287 -0.411 0.000 0.913 181 K CB 0.621 32.966 32.500 -0.258 0.000 1.067 181 K HN 0.484 nan 8.250 nan 0.000 0.479 182 N N 0.753 119.233 118.700 -0.368 0.000 2.478 182 N HA 0.180 4.804 4.740 -0.192 0.000 0.275 182 N C -0.606 174.647 175.510 -0.428 0.000 1.221 182 N CA -0.468 52.307 53.050 -0.459 0.000 0.979 182 N CB 1.362 39.412 38.487 -0.728 0.000 1.202 182 N HN 0.514 nan 8.380 nan 0.000 0.564 183 S N -0.323 115.069 115.700 -0.513 0.000 2.592 183 S HA 0.281 4.636 4.470 -0.192 0.000 0.243 183 S C -0.594 173.869 174.600 -0.229 0.000 1.160 183 S CA -0.668 57.258 58.200 -0.457 0.000 1.145 183 S CB -0.534 62.251 63.200 -0.691 0.000 0.909 183 S HN 0.526 nan 8.310 nan 0.000 0.487 184 W N 3.257 124.345 121.300 -0.354 0.000 2.693 184 W HA 0.533 5.078 4.660 -0.192 0.000 0.415 184 W C 0.714 177.168 176.519 -0.108 0.000 0.932 184 W CA -0.645 56.516 57.345 -0.307 0.000 2.200 184 W CB -1.359 27.785 29.460 -0.527 0.000 1.188 184 W HN 0.759 nan 8.180 nan 0.000 0.665 185 S N 0.327 116.075 115.700 0.080 0.000 3.656 185 S HA -0.285 4.069 4.470 -0.192 0.000 0.764 185 S C 0.552 175.245 174.600 0.155 0.000 1.134 185 S CA 0.419 58.674 58.200 0.093 0.000 1.138 185 S CB -0.983 62.281 63.200 0.107 0.000 0.596 185 S HN 0.361 nan 8.310 nan 0.000 0.459 186 N N 1.017 119.793 118.700 0.126 0.000 2.521 186 N HA 0.081 4.705 4.740 -0.192 0.000 0.188 186 N C 1.293 176.898 175.510 0.157 0.000 1.146 186 N CA 1.197 54.334 53.050 0.145 0.000 0.893 186 N CB -0.255 38.303 38.487 0.119 0.000 0.975 186 N HN 0.579 nan 8.380 nan 0.000 0.451 187 M N -1.543 118.160 119.600 0.173 0.000 2.541 187 M HA 0.169 4.533 4.480 -0.192 0.000 0.252 187 M C -0.085 176.338 176.300 0.205 0.000 1.125 187 M CA -0.017 55.376 55.300 0.155 0.000 1.091 187 M CB -0.893 31.786 32.600 0.132 0.000 1.420 187 M HN 0.342 nan 8.290 nan 0.000 0.486 188 W N 1.489 122.853 121.300 0.106 0.000 2.376 188 W HA 0.471 5.016 4.660 -0.192 0.000 0.322 188 W C 0.897 177.502 176.519 0.143 0.000 1.160 188 W CA 1.175 58.613 57.345 0.154 0.000 1.218 188 W CB 0.634 30.250 29.460 0.259 0.000 1.205 188 W HN 0.535 nan 8.180 nan 0.000 0.559 189 G N 3.726 112.017 108.800 -0.849 0.000 2.547 189 G HA2 -0.320 3.525 3.960 -0.192 0.000 0.271 189 G HA3 -0.320 3.525 3.960 -0.192 0.000 0.271 189 G C -0.413 174.317 174.900 -0.282 0.000 1.209 189 G CA 0.190 44.798 45.100 -0.821 0.000 0.959 189 G HN 0.681 nan 8.290 nan 0.000 0.563 190 E N 1.995 122.161 120.200 -0.057 0.000 2.026 190 E HA 0.375 4.609 4.350 -0.192 0.000 0.253 190 E C -0.385 176.304 176.600 0.148 0.000 1.056 190 E CA 0.092 56.504 56.400 0.020 0.000 0.927 190 E CB 0.151 29.878 29.700 0.046 0.000 1.172 190 E HN 0.439 nan 8.360 nan 0.000 0.445 191 D N 2.054 122.525 120.400 0.119 0.000 2.837 191 D HA -0.220 4.305 4.640 -0.192 0.000 0.230 191 D C 0.916 177.390 176.300 0.291 0.000 1.152 191 D CA 1.378 55.490 54.000 0.187 0.000 0.736 191 D CB -1.140 39.763 40.800 0.171 0.000 1.084 191 D HN 0.909 nan 8.370 nan 0.000 0.429 192 G N -1.591 107.371 108.800 0.269 0.000 2.194 192 G HA2 -0.330 3.515 3.960 -0.192 0.000 0.236 192 G HA3 -0.330 3.515 3.960 -0.192 0.000 0.236 192 G C 0.076 175.052 174.900 0.127 0.000 0.987 192 G CA 0.279 45.525 45.100 0.243 0.000 0.635 192 G HN 0.445 nan 8.290 nan 0.000 0.520 193 Y N -0.415 120.018 120.300 0.221 0.000 2.534 193 Y HA 0.797 5.230 4.550 -0.195 0.000 0.329 193 Y C 0.518 176.483 175.900 0.110 0.000 1.154 193 Y CA -0.824 57.377 58.100 0.169 0.000 1.192 193 Y CB 1.709 40.228 38.460 0.099 0.000 1.275 193 Y HN 0.249 nan 8.280 nan 0.000 0.491 194 I N 1.296 121.950 120.570 0.141 0.000 2.686 194 I HA 0.510 4.564 4.170 -0.192 0.000 0.295 194 I C -1.307 174.749 176.117 -0.102 0.000 1.114 194 I CA -0.869 60.283 61.300 -0.247 0.000 1.038 194 I CB 1.504 39.032 38.000 -0.787 0.000 1.238 194 I HN 0.621 nan 8.210 nan 0.000 0.420 195 R N 7.549 127.973 120.500 -0.127 0.000 2.393 195 R HA 0.664 4.888 4.340 -0.192 0.000 0.310 195 R C -0.833 175.448 176.300 -0.031 0.000 0.968 195 R CA -0.643 55.441 56.100 -0.027 0.000 0.867 195 R CB 1.784 31.966 30.300 -0.196 0.000 1.124 195 R HN 0.608 nan 8.270 nan 0.000 0.450 196 I N -1.880 118.771 120.570 0.136 0.000 2.689 196 I HA 0.467 4.521 4.170 -0.192 0.000 0.299 196 I C -0.247 176.028 176.117 0.263 0.000 1.059 196 I CA -1.097 60.302 61.300 0.165 0.000 1.055 196 I CB 2.179 40.286 38.000 0.180 0.000 1.243 196 I HN 0.554 nan 8.210 nan 0.000 0.425 197 E N 4.137 124.455 120.200 0.197 0.000 2.442 197 E HA -0.001 4.234 4.350 -0.192 0.000 0.262 197 E C -0.707 175.989 176.600 0.160 0.000 1.004 197 E CA -0.142 56.353 56.400 0.158 0.000 0.928 197 E CB 0.793 30.561 29.700 0.112 0.000 0.937 197 E HN 0.609 nan 8.360 nan 0.000 0.446 198 K N 2.806 123.175 120.400 -0.052 0.000 2.213 198 K HA 0.387 4.592 4.320 -0.192 0.000 0.270 198 K C 0.182 176.710 176.600 -0.120 0.000 1.002 198 K CA 0.305 56.412 56.287 -0.301 0.000 0.868 198 K CB 0.898 32.820 32.500 -0.964 0.000 1.093 198 K HN 0.689 nan 8.250 nan 0.000 0.454 199 G N 2.247 111.060 108.800 0.021 0.000 2.229 199 G HA2 -0.228 3.616 3.960 -0.192 0.000 0.189 199 G HA3 -0.228 3.616 3.960 -0.192 0.000 0.189 199 G C 0.324 175.264 174.900 0.065 0.000 1.000 199 G CA 0.247 45.361 45.100 0.024 0.000 0.663 199 G HN 0.719 nan 8.290 nan 0.000 0.493 200 T N -2.098 112.516 114.554 0.100 0.000 3.288 200 T HA 0.407 4.641 4.350 -0.192 0.000 0.293 200 T C 0.583 175.349 174.700 0.110 0.000 1.008 200 T CA 0.620 62.774 62.100 0.090 0.000 0.929 200 T CB 0.151 69.065 68.868 0.077 0.000 1.152 200 T HN 0.949 nan 8.240 nan 0.000 0.517 201 N N 2.656 121.440 118.700 0.140 0.000 2.707 201 N HA -0.168 4.457 4.740 -0.192 0.000 0.253 201 N C -0.419 175.166 175.510 0.124 0.000 0.998 201 N CA 0.430 53.558 53.050 0.130 0.000 0.751 201 N CB -0.978 37.560 38.487 0.085 0.000 0.920 201 N HN 0.592 nan 8.380 nan 0.000 0.539 202 Q N -0.280 119.619 119.800 0.165 0.000 2.286 202 Q HA 0.069 4.293 4.340 -0.192 0.000 0.290 202 Q C 1.212 177.297 176.000 0.142 0.000 1.049 202 Q CA 0.900 56.798 55.803 0.158 0.000 0.923 202 Q CB 0.090 28.944 28.738 0.194 0.000 1.183 202 Q HN 0.600 nan 8.270 nan 0.000 0.383 203 c N 1.096 119.774 118.600 0.129 0.000 4.326 203 c HA -0.220 4.235 4.570 -0.192 0.000 0.284 203 c C 1.071 175.193 174.090 0.054 0.000 1.419 203 c CA 0.314 56.711 56.329 0.114 0.000 1.920 203 c CB -2.864 39.760 42.510 0.189 0.000 1.306 203 c HN 1.017 nan 8.230 nan 0.000 0.786 204 L N -3.527 117.726 121.223 0.050 0.000 4.040 204 L HA -0.344 3.880 4.340 -0.192 0.000 0.410 204 L C 1.747 178.613 176.870 -0.006 0.000 1.187 204 L CA 1.217 56.070 54.840 0.022 0.000 0.956 204 L CB -1.751 40.315 42.059 0.011 0.000 2.022 204 L HN 0.731 nan 8.230 nan 0.000 0.897 205 M N -1.028 118.567 119.600 -0.009 0.000 2.446 205 M HA -0.067 4.297 4.480 -0.192 0.000 0.263 205 M C 1.503 177.732 176.300 -0.119 0.000 1.066 205 M CA 2.309 57.557 55.300 -0.085 0.000 1.087 205 M CB -0.629 31.887 32.600 -0.139 0.000 1.406 205 M HN 0.470 nan 8.290 nan 0.000 0.459 206 N N -0.087 118.577 118.700 -0.059 0.000 2.398 206 N HA -0.067 4.558 4.740 -0.192 0.000 0.188 206 N C 1.309 176.792 175.510 -0.045 0.000 1.122 206 N CA 0.734 53.751 53.050 -0.055 0.000 0.866 206 N CB -0.570 37.920 38.487 0.004 0.000 0.970 206 N HN 0.696 nan 8.380 nan 0.000 0.462 207 Q N -0.464 119.313 119.800 -0.039 0.000 2.212 207 Q HA 0.257 4.481 4.340 -0.192 0.000 0.199 207 Q C -0.084 175.900 176.000 -0.027 0.000 0.950 207 Q CA 1.079 56.867 55.803 -0.024 0.000 0.863 207 Q CB 0.302 29.031 28.738 -0.015 0.000 0.944 207 Q HN 0.493 nan 8.270 nan 0.000 0.465 208 A N 0.753 123.551 122.820 -0.036 0.000 3.370 208 A HA 0.415 4.619 4.320 -0.192 0.000 0.295 208 A C -0.784 176.785 177.584 -0.026 0.000 1.030 208 A CA -0.430 51.594 52.037 -0.021 0.000 0.883 208 A CB 0.573 19.567 19.000 -0.009 0.000 1.191 208 A HN -0.000 nan 8.150 nan 0.000 0.507 209 V N 1.955 121.842 119.914 -0.046 0.000 2.439 209 V HA 0.754 4.759 4.120 -0.192 0.000 0.282 209 V C 0.443 176.512 176.094 -0.043 0.000 1.039 209 V CA 0.291 62.555 62.300 -0.060 0.000 0.913 209 V CB 1.275 33.035 31.823 -0.106 0.000 0.983 209 V HN 0.977 nan 8.190 nan 0.000 0.460 210 S N 2.899 118.601 115.700 0.003 0.000 2.638 210 S HA 0.849 5.204 4.470 -0.192 0.000 0.274 210 S C -0.816 173.792 174.600 0.012 0.000 1.157 210 S CA -0.706 57.509 58.200 0.026 0.000 0.826 210 S CB 2.187 65.505 63.200 0.196 0.000 1.139 210 S HN 0.798 nan 8.310 nan 0.000 0.474 211 S N -0.137 115.498 115.700 -0.108 0.000 2.533 211 S HA 0.725 5.080 4.470 -0.192 0.000 0.271 211 S C -0.310 174.043 174.600 -0.413 0.000 1.143 211 S CA -0.208 57.907 58.200 -0.143 0.000 0.891 211 S CB 1.214 64.428 63.200 0.023 0.000 1.105 211 S HN 1.634 nan 8.310 nan 0.000 0.468 212 A N 2.577 125.077 122.820 -0.534 0.000 2.448 212 A HA 0.578 4.783 4.320 -0.192 0.000 0.239 212 A C -0.330 177.169 177.584 -0.143 0.000 1.080 212 A CA -0.179 51.593 52.037 -0.441 0.000 0.779 212 A CB 0.136 19.039 19.000 -0.163 0.000 1.026 212 A HN 0.904 nan 8.150 nan 0.000 0.499 213 V N 2.436 122.297 119.914 -0.087 0.000 2.384 213 V HA 0.331 4.336 4.120 -0.192 0.000 0.287 213 V C -0.142 175.965 176.094 0.022 0.000 1.020 213 V CA -0.504 61.784 62.300 -0.019 0.000 0.850 213 V CB 1.289 33.099 31.823 -0.022 0.000 0.987 213 V HN 0.607 nan 8.190 nan 0.000 0.436 214 V N 5.027 124.972 119.914 0.051 0.000 2.439 214 V HA 0.823 4.827 4.120 -0.192 0.000 0.282 214 V C 0.894 177.026 176.094 0.063 0.000 1.039 214 V CA 0.702 63.067 62.300 0.108 0.000 0.913 214 V CB 0.691 32.610 31.823 0.161 0.000 0.983 214 V HN 1.304 nan 8.190 nan 0.000 0.460 215 G N 0.000 108.846 108.800 0.077 0.000 5.446 215 G HA2 0.000 3.845 3.960 -0.192 0.000 0.244 215 G HA3 0.000 3.845 3.960 -0.192 0.000 0.244 215 G CA 0.000 45.126 45.100 0.043 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925