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 1b06_1_A DATA FIRST_RESID 3 DATA SEQUENCE VIQLKRYEFP QLPYKVDALE PYISKDIIDV HYNGHHKGYV NGANSLLDRL DATA SEQUENCE EKLIKGDLPQ GQYDLQGILR GLTFNINGHK LHAIYWNNMA PAGKGGGKPG DATA SEQUENCE GALADLIDKQ YGSFDRFKQV FSESANSLPG SGWTVLYYDN ESGNLQIMTV DATA SEQUENCE ENHFMNHIAE LPVILIVDEF EHAYYLQYKN KRGDYLNAWW NVVNWDDAEK DATA SEQUENCE RLQKYLNK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.087 176.094 -0.011 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 4 I N 2.414 122.976 120.570 -0.012 0.000 6.340 4 I HA -0.195 3.975 4.170 0.000 0.000 0.126 4 I C -0.342 175.764 176.117 -0.018 0.000 1.427 4 I CA 1.042 62.333 61.300 -0.015 0.000 2.506 4 I CB -0.795 37.197 38.000 -0.014 0.000 2.696 4 I HN 1.076 nan 8.210 nan 0.000 0.291 5 Q N 6.087 125.874 119.800 -0.022 0.000 2.327 5 Q HA 0.691 5.031 4.340 0.000 0.000 0.265 5 Q C -1.848 174.132 176.000 -0.033 0.000 0.993 5 Q CA -0.844 54.943 55.803 -0.026 0.000 0.885 5 Q CB 2.395 31.118 28.738 -0.025 0.000 1.379 5 Q HN 0.623 nan 8.270 nan 0.000 0.408 6 L N 2.369 123.567 121.223 -0.040 0.000 2.331 6 L HA 0.611 4.951 4.340 0.000 0.000 0.275 6 L C -0.280 176.545 176.870 -0.075 0.000 1.022 6 L CA -0.999 53.809 54.840 -0.054 0.000 0.812 6 L CB 1.657 43.686 42.059 -0.050 0.000 1.257 6 L HN 0.555 nan 8.230 nan 0.000 0.435 7 K N 1.541 121.876 120.400 -0.108 0.000 2.154 7 K HA 0.378 4.698 4.320 0.000 0.000 0.264 7 K C -0.509 175.958 176.600 -0.221 0.000 1.008 7 K CA -0.448 55.754 56.287 -0.141 0.000 0.937 7 K CB 0.774 33.185 32.500 -0.148 0.000 1.002 7 K HN 0.370 nan 8.250 nan 0.000 0.469 8 R N 1.763 122.146 120.500 -0.195 0.000 2.691 8 R HA 0.295 4.635 4.340 0.000 0.000 0.259 8 R C -0.664 175.466 176.300 -0.283 0.000 1.048 8 R CA -0.689 55.288 56.100 -0.205 0.000 1.086 8 R CB 0.361 30.618 30.300 -0.071 0.000 1.166 8 R HN 0.563 nan 8.270 nan 0.000 0.526 9 Y N 0.268 120.548 120.300 -0.033 0.000 2.335 9 Y HA 0.246 4.796 4.550 -0.000 0.000 0.323 9 Y C 0.606 176.467 175.900 -0.065 0.000 1.224 9 Y CA -0.156 57.906 58.100 -0.063 0.000 1.241 9 Y CB 0.961 39.307 38.460 -0.189 0.000 1.235 9 Y HN 0.376 nan 8.280 nan 0.000 0.492 10 E N 1.375 121.657 120.200 0.136 0.000 2.183 10 E HA 0.259 4.609 4.350 0.000 0.000 0.271 10 E C -1.537 175.149 176.600 0.144 0.000 0.919 10 E CA -0.922 55.544 56.400 0.111 0.000 0.781 10 E CB 1.075 30.832 29.700 0.096 0.000 1.140 10 E HN 0.399 nan 8.360 nan 0.000 0.402 11 F N 5.969 125.890 119.950 -0.048 0.000 2.471 11 F HA 0.250 4.777 4.527 -0.000 0.000 0.365 11 F C -1.845 173.952 175.800 -0.005 0.000 1.095 11 F CA -2.259 55.683 58.000 -0.097 0.000 1.174 11 F CB 0.224 39.126 39.000 -0.164 0.000 1.105 11 F HN 0.315 nan 8.300 nan 0.000 0.535 12 P HA 0.128 nan 4.420 nan 0.000 0.274 12 P C -1.258 175.815 177.300 -0.379 0.000 1.256 12 P CA -0.430 62.547 63.100 -0.204 0.000 0.795 12 P CB 0.778 32.497 31.700 0.032 0.000 1.038 13 Q N 0.103 119.785 119.800 -0.196 0.000 2.230 13 Q HA 0.321 4.661 4.340 0.000 0.000 0.248 13 Q C -0.314 175.468 176.000 -0.363 0.000 0.915 13 Q CA -1.069 54.604 55.803 -0.216 0.000 0.900 13 Q CB 1.438 30.087 28.738 -0.148 0.000 1.229 13 Q HN 0.327 nan 8.270 nan 0.000 0.439 14 L N 3.963 124.781 121.223 -0.675 0.000 2.416 14 L HA 0.110 4.450 4.340 0.000 0.000 0.272 14 L C -1.655 174.795 176.870 -0.699 0.000 1.161 14 L CA -0.945 53.311 54.840 -0.973 0.000 0.845 14 L CB 0.535 41.801 42.059 -1.321 0.000 1.119 14 L HN 0.480 nan 8.230 nan 0.000 0.464 15 P HA 0.020 nan 4.420 nan 0.000 0.242 15 P C -1.561 175.459 177.300 -0.466 0.000 1.197 15 P CA 0.814 63.577 63.100 -0.561 0.000 0.765 15 P CB -0.033 31.423 31.700 -0.406 0.000 0.936 16 Y N -3.823 116.383 120.300 -0.157 0.000 2.853 16 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 16 Y C -0.193 175.617 175.900 -0.151 0.000 1.384 16 Y CA -2.116 55.914 58.100 -0.117 0.000 1.077 16 Y CB 0.392 38.806 38.460 -0.076 0.000 1.395 16 Y HN -0.483 nan 8.280 nan 0.000 0.451 17 K N 0.914 121.412 120.400 0.164 0.000 2.202 17 K HA 0.327 4.647 4.320 0.000 0.000 0.264 17 K C 1.073 177.736 176.600 0.105 0.000 1.010 17 K CA 0.167 56.492 56.287 0.065 0.000 0.940 17 K CB 1.772 34.299 32.500 0.044 0.000 0.983 17 K HN 0.709 nan 8.250 nan 0.000 0.475 18 V N -1.166 118.767 119.914 0.032 0.000 3.026 18 V HA -0.174 3.946 4.120 0.000 0.000 0.265 18 V C 0.987 177.125 176.094 0.073 0.000 1.121 18 V CA 1.844 64.171 62.300 0.046 0.000 1.142 18 V CB -0.764 31.081 31.823 0.036 0.000 0.730 18 V HN 0.857 nan 8.190 nan 0.000 0.503 19 D N -0.018 120.415 120.400 0.055 0.000 2.440 19 D HA 0.319 4.959 4.640 0.000 0.000 0.216 19 D C 1.557 177.867 176.300 0.016 0.000 1.150 19 D CA 0.554 54.579 54.000 0.041 0.000 0.832 19 D CB 0.521 41.339 40.800 0.031 0.000 0.992 19 D HN 0.470 nan 8.370 nan 0.000 0.502 20 A N 0.410 123.230 122.820 -0.000 0.000 2.119 20 A HA 0.094 4.414 4.320 0.000 0.000 0.217 20 A C 1.948 179.462 177.584 -0.117 0.000 1.153 20 A CA 0.488 52.484 52.037 -0.070 0.000 0.692 20 A CB -0.460 18.474 19.000 -0.109 0.000 0.799 20 A HN 0.334 nan 8.150 nan 0.000 0.458 21 L N -0.644 120.531 121.223 -0.079 0.000 2.607 21 L HA 0.170 4.510 4.340 0.000 0.000 0.228 21 L C 0.544 177.474 176.870 0.100 0.000 1.123 21 L CA -0.240 54.605 54.840 0.007 0.000 0.890 21 L CB -0.111 41.971 42.059 0.039 0.000 1.103 21 L HN 0.325 nan 8.230 nan 0.000 0.468 22 E N 1.649 121.863 120.200 0.024 0.000 2.404 22 E HA 0.017 4.367 4.350 0.000 0.000 0.261 22 E C -1.362 175.114 176.600 -0.206 0.000 1.074 22 E CA -1.134 55.239 56.400 -0.045 0.000 0.917 22 E CB 0.869 30.550 29.700 -0.032 0.000 0.965 22 E HN -0.048 nan 8.360 nan 0.000 0.433 23 P HA -0.037 nan 4.420 nan 0.000 0.255 23 P C 0.062 177.219 177.300 -0.239 0.000 1.248 23 P CA 0.645 63.553 63.100 -0.321 0.000 0.807 23 P CB 0.210 31.716 31.700 -0.323 0.000 1.150 24 Y N 0.946 121.340 120.300 0.156 0.000 2.200 24 Y HA 0.042 4.592 4.550 0.000 0.000 0.290 24 Y C 1.628 177.758 175.900 0.383 0.000 1.137 24 Y CA 0.651 58.905 58.100 0.257 0.000 1.163 24 Y CB -0.493 38.078 38.460 0.187 0.000 0.988 24 Y HN -0.123 nan 8.280 nan 0.000 0.518 25 I N 0.451 121.269 120.570 0.413 0.000 2.497 25 I HA 0.182 4.352 4.170 0.000 0.000 0.284 25 I C -0.222 176.054 176.117 0.264 0.000 1.060 25 I CA -0.987 60.569 61.300 0.426 0.000 1.071 25 I CB 1.501 39.794 38.000 0.488 0.000 1.216 25 I HN -0.073 nan 8.210 nan 0.000 0.442 26 S N 5.462 121.287 115.700 0.208 0.000 2.566 26 S HA 0.058 4.528 4.470 0.000 0.000 0.280 26 S C 1.295 175.988 174.600 0.154 0.000 1.343 26 S CA -0.292 57.987 58.200 0.131 0.000 1.036 26 S CB 0.969 64.221 63.200 0.087 0.000 0.866 26 S HN 0.844 nan 8.310 nan 0.000 0.526 27 K N 1.058 121.524 120.400 0.110 0.000 2.209 27 K HA -0.156 4.164 4.320 0.000 0.000 0.204 27 K C 0.580 177.257 176.600 0.128 0.000 1.048 27 K CA 1.504 57.858 56.287 0.112 0.000 0.940 27 K CB -0.477 32.068 32.500 0.074 0.000 0.729 27 K HN 0.566 nan 8.250 nan 0.000 0.451 28 D N 1.490 121.960 120.400 0.117 0.000 2.144 28 D HA -0.075 4.565 4.640 0.000 0.000 0.199 28 D C 2.015 178.415 176.300 0.166 0.000 0.984 28 D CA 0.978 55.049 54.000 0.119 0.000 0.834 28 D CB -0.085 40.771 40.800 0.094 0.000 0.955 28 D HN 0.307 nan 8.370 nan 0.000 0.465 29 I N 0.612 121.306 120.570 0.207 0.000 2.235 29 I HA -0.187 3.983 4.170 0.000 0.000 0.241 29 I C 2.201 178.548 176.117 0.384 0.000 1.085 29 I CA 0.377 61.845 61.300 0.280 0.000 1.378 29 I CB 0.039 38.224 38.000 0.309 0.000 1.076 29 I HN -0.064 nan 8.210 nan 0.000 0.415 30 I N 0.813 121.600 120.570 0.361 0.000 2.208 30 I HA -0.332 3.838 4.170 0.000 0.000 0.245 30 I C 2.269 178.557 176.117 0.284 0.000 1.097 30 I CA 1.780 63.289 61.300 0.348 0.000 1.363 30 I CB -1.400 36.730 38.000 0.218 0.000 1.051 30 I HN 0.330 nan 8.210 nan 0.000 0.413 31 D N 0.851 121.385 120.400 0.223 0.000 2.087 31 D HA -0.183 4.457 4.640 0.000 0.000 0.192 31 D C 2.260 178.700 176.300 0.233 0.000 0.993 31 D CA 1.585 55.704 54.000 0.199 0.000 0.828 31 D CB -0.076 40.807 40.800 0.139 0.000 0.968 31 D HN 0.070 nan 8.370 nan 0.000 0.448 32 V N -0.369 119.680 119.914 0.224 0.000 2.667 32 V HA -0.144 3.976 4.120 0.000 0.000 0.252 32 V C 2.157 178.453 176.094 0.337 0.000 1.065 32 V CA 2.206 64.619 62.300 0.188 0.000 1.083 32 V CB -0.583 31.322 31.823 0.138 0.000 0.692 32 V HN 0.389 nan 8.190 nan 0.000 0.468 33 H N -2.089 117.211 119.070 0.384 0.000 2.357 33 H HA -0.204 4.352 4.556 -0.000 0.000 0.301 33 H C 2.116 177.812 175.328 0.614 0.000 1.082 33 H CA 2.149 58.525 56.048 0.547 0.000 1.342 33 H CB 0.053 30.236 29.762 0.702 0.000 1.389 33 H HN 0.628 nan 8.280 nan 0.000 0.511 34 Y N 0.927 121.495 120.300 0.446 0.000 2.177 34 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 34 Y C 2.111 178.214 175.900 0.340 0.000 1.117 34 Y CA 1.121 59.407 58.100 0.309 0.000 1.114 34 Y CB -0.304 38.044 38.460 -0.187 0.000 1.017 34 Y HN 0.146 nan 8.280 nan 0.000 0.505 35 N N 0.189 118.922 118.700 0.055 0.000 2.396 35 N HA -0.035 4.705 4.740 0.000 0.000 0.180 35 N C 1.596 176.989 175.510 -0.195 0.000 1.028 35 N CA 1.107 54.077 53.050 -0.134 0.000 0.893 35 N CB -0.134 38.360 38.487 0.011 0.000 0.967 35 N HN 0.574 nan 8.380 nan 0.000 0.440 36 G N 0.411 109.142 108.800 -0.115 0.000 2.724 36 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 36 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 36 G C 1.239 175.916 174.900 -0.372 0.000 1.251 36 G CA 0.028 44.968 45.100 -0.267 0.000 0.867 36 G HN 0.249 nan 8.290 nan 0.000 0.590 37 H N -0.126 118.826 119.070 -0.196 0.000 2.270 37 H HA -0.093 4.463 4.556 0.000 0.000 0.299 37 H C 2.210 177.244 175.328 -0.490 0.000 1.077 37 H CA 1.727 57.523 56.048 -0.420 0.000 1.294 37 H CB -0.739 28.781 29.762 -0.403 0.000 1.371 37 H HN 0.504 nan 8.280 nan 0.000 0.491 38 H N 0.947 119.975 119.070 -0.070 0.000 2.319 38 H HA -0.161 4.395 4.556 0.000 0.000 0.299 38 H C 2.542 177.863 175.328 -0.012 0.000 1.092 38 H CA 1.668 57.783 56.048 0.112 0.000 1.302 38 H CB 0.236 30.319 29.762 0.534 0.000 1.373 38 H HN 0.128 nan 8.280 nan 0.000 0.497 39 K N 0.113 120.341 120.400 -0.287 0.000 2.103 39 K HA -0.103 4.217 4.320 0.000 0.000 0.207 39 K C 2.346 178.678 176.600 -0.446 0.000 1.048 39 K CA 1.478 57.237 56.287 -0.879 0.000 0.930 39 K CB -0.475 31.344 32.500 -1.134 0.000 0.716 39 K HN 0.380 nan 8.250 nan 0.000 0.444 40 G N -0.765 107.804 108.800 -0.385 0.000 2.432 40 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 40 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 40 G C 0.983 175.763 174.900 -0.200 0.000 1.135 40 G CA 0.807 45.713 45.100 -0.323 0.000 0.767 40 G HN 0.304 nan 8.290 nan 0.000 0.550 41 Y N 0.421 120.696 120.300 -0.041 0.000 2.263 41 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 41 Y C 2.915 178.790 175.900 -0.042 0.000 1.130 41 Y CA 0.089 58.160 58.100 -0.047 0.000 1.179 41 Y CB -0.670 37.743 38.460 -0.078 0.000 0.998 41 Y HN 0.050 nan 8.280 nan 0.000 0.532 42 V N 0.256 120.226 119.914 0.093 0.000 2.358 42 V HA -0.282 3.838 4.120 0.000 0.000 0.246 42 V C 1.750 177.831 176.094 -0.021 0.000 1.047 42 V CA 2.069 64.351 62.300 -0.030 0.000 1.035 42 V CB -0.695 31.088 31.823 -0.067 0.000 0.658 42 V HN 0.461 nan 8.190 nan 0.000 0.452 43 N N 0.274 118.935 118.700 -0.064 0.000 2.142 43 N HA -0.121 4.619 4.740 0.000 0.000 0.186 43 N C 1.950 177.463 175.510 0.005 0.000 1.023 43 N CA 1.158 54.176 53.050 -0.053 0.000 0.852 43 N CB -0.378 38.047 38.487 -0.104 0.000 0.998 43 N HN 0.518 nan 8.380 nan 0.000 0.424 44 G N 0.738 109.558 108.800 0.035 0.000 2.418 44 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 44 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 44 G C 1.571 176.530 174.900 0.100 0.000 1.158 44 G CA 0.892 46.045 45.100 0.089 0.000 0.771 44 G HN 0.372 nan 8.290 nan 0.000 0.545 45 A N 1.350 124.227 122.820 0.096 0.000 1.877 45 A HA -0.091 4.229 4.320 0.000 0.000 0.216 45 A C 2.293 179.956 177.584 0.132 0.000 1.186 45 A CA 1.919 54.023 52.037 0.111 0.000 0.620 45 A CB -0.483 18.562 19.000 0.075 0.000 0.822 45 A HN 0.337 nan 8.150 nan 0.000 0.443 46 N N 0.413 119.182 118.700 0.116 0.000 2.166 46 N HA -0.139 4.601 4.740 0.000 0.000 0.186 46 N C 2.062 177.600 175.510 0.048 0.000 1.019 46 N CA 1.783 54.883 53.050 0.084 0.000 0.856 46 N CB -0.495 38.023 38.487 0.053 0.000 0.993 46 N HN 0.635 nan 8.380 nan 0.000 0.426 47 S N 0.317 116.042 115.700 0.042 0.000 2.423 47 S HA 0.022 4.492 4.470 0.000 0.000 0.231 47 S C 1.941 176.562 174.600 0.034 0.000 1.014 47 S CA 0.471 58.688 58.200 0.029 0.000 0.965 47 S CB -0.330 62.886 63.200 0.027 0.000 0.785 47 S HN 0.244 nan 8.310 nan 0.000 0.495 48 L N 0.278 121.532 121.223 0.051 0.000 2.270 48 L HA 0.211 4.551 4.340 0.000 0.000 0.210 48 L C 2.443 179.332 176.870 0.032 0.000 1.104 48 L CA 0.499 55.366 54.840 0.046 0.000 0.804 48 L CB -0.313 41.785 42.059 0.065 0.000 0.937 48 L HN 0.323 nan 8.230 nan 0.000 0.450 49 L N -0.534 120.714 121.223 0.043 0.000 2.141 49 L HA -0.188 4.152 4.340 0.000 0.000 0.209 49 L C 2.095 178.965 176.870 -0.001 0.000 1.094 49 L CA 0.841 55.696 54.840 0.026 0.000 0.763 49 L CB -0.440 41.641 42.059 0.037 0.000 0.908 49 L HN 0.280 nan 8.230 nan 0.000 0.437 50 D N 0.072 120.474 120.400 0.002 0.000 2.097 50 D HA -0.172 4.468 4.640 0.000 0.000 0.195 50 D C 2.308 178.597 176.300 -0.017 0.000 0.989 50 D CA 1.171 55.167 54.000 -0.008 0.000 0.827 50 D CB -0.064 40.735 40.800 -0.002 0.000 0.966 50 D HN 0.204 nan 8.370 nan 0.000 0.456 51 R N -0.145 120.346 120.500 -0.015 0.000 2.081 51 R HA -0.099 4.241 4.340 0.000 0.000 0.235 51 R C 2.270 178.524 176.300 -0.077 0.000 1.131 51 R CA 0.511 56.592 56.100 -0.033 0.000 0.960 51 R CB -0.402 29.888 30.300 -0.016 0.000 0.856 51 R HN 0.111 nan 8.270 nan 0.000 0.436 52 L N 1.483 122.665 121.223 -0.068 0.000 2.046 52 L HA -0.170 4.170 4.340 0.000 0.000 0.208 52 L C 2.087 178.905 176.870 -0.087 0.000 1.077 52 L CA 1.832 56.615 54.840 -0.095 0.000 0.747 52 L CB -0.491 41.536 42.059 -0.054 0.000 0.896 52 L HN 0.173 nan 8.230 nan 0.000 0.432 53 E N -0.672 119.494 120.200 -0.056 0.000 2.051 53 E HA -0.259 4.091 4.350 0.000 0.000 0.192 53 E C 2.171 178.741 176.600 -0.050 0.000 0.991 53 E CA 1.294 57.667 56.400 -0.046 0.000 0.799 53 E CB -0.009 29.671 29.700 -0.033 0.000 0.748 53 E HN 0.480 nan 8.360 nan 0.000 0.449 54 K N 0.470 120.840 120.400 -0.051 0.000 2.057 54 K HA -0.158 4.162 4.320 0.000 0.000 0.207 54 K C 2.381 178.944 176.600 -0.061 0.000 1.049 54 K CA 1.172 57.434 56.287 -0.042 0.000 0.931 54 K CB -0.253 32.230 32.500 -0.029 0.000 0.714 54 K HN 0.227 nan 8.250 nan 0.000 0.440 55 L N 1.219 122.367 121.223 -0.125 0.000 2.012 55 L HA -0.197 4.143 4.340 0.000 0.000 0.210 55 L C 2.122 178.920 176.870 -0.120 0.000 1.073 55 L CA 1.391 56.106 54.840 -0.207 0.000 0.748 55 L CB -0.156 41.639 42.059 -0.440 0.000 0.891 55 L HN 0.161 nan 8.230 nan 0.000 0.431 56 I N -0.196 120.317 120.570 -0.095 0.000 2.226 56 I HA -0.287 3.883 4.170 0.000 0.000 0.245 56 I C 2.490 178.589 176.117 -0.031 0.000 1.100 56 I CA 1.279 62.546 61.300 -0.055 0.000 1.374 56 I CB -0.349 37.623 38.000 -0.047 0.000 1.057 56 I HN 0.249 nan 8.210 nan 0.000 0.413 57 K N 0.426 120.809 120.400 -0.029 0.000 2.148 57 K HA -0.022 4.298 4.320 0.000 0.000 0.204 57 K C 1.474 178.071 176.600 -0.004 0.000 1.050 57 K CA 1.185 57.463 56.287 -0.014 0.000 0.942 57 K CB -0.037 32.454 32.500 -0.014 0.000 0.724 57 K HN 0.537 nan 8.250 nan 0.000 0.446 58 G N 1.463 110.262 108.800 -0.002 0.000 2.184 58 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 58 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 58 G C 0.342 175.256 174.900 0.025 0.000 0.995 58 G CA 0.266 45.377 45.100 0.018 0.000 0.651 58 G HN 0.190 nan 8.290 nan 0.000 0.511 59 D N -0.391 120.017 120.400 0.014 0.000 2.224 59 D HA 0.086 4.726 4.640 0.000 0.000 0.205 59 D C 1.096 177.417 176.300 0.035 0.000 0.965 59 D CA 0.641 54.652 54.000 0.018 0.000 0.852 59 D CB 0.293 41.097 40.800 0.007 0.000 0.947 59 D HN 0.414 nan 8.370 nan 0.000 0.494 60 L N 2.677 123.926 121.223 0.043 0.000 2.313 60 L HA 0.329 4.669 4.340 0.000 0.000 0.273 60 L C -2.443 174.538 176.870 0.184 0.000 1.028 60 L CA -2.068 52.829 54.840 0.095 0.000 0.871 60 L CB 1.105 43.196 42.059 0.053 0.000 1.242 60 L HN -0.249 nan 8.230 nan 0.000 0.434 61 P HA 0.084 nan 4.420 nan 0.000 0.274 61 P C -0.868 176.538 177.300 0.176 0.000 1.237 61 P CA -0.425 62.772 63.100 0.160 0.000 0.793 61 P CB 0.625 32.369 31.700 0.074 0.000 0.977 62 Q N 0.198 120.056 119.800 0.098 0.000 2.304 62 Q HA 0.200 4.540 4.340 0.000 0.000 0.301 62 Q C 1.233 177.102 176.000 -0.218 0.000 1.063 62 Q CA 1.645 57.352 55.803 -0.159 0.000 0.947 62 Q CB -0.125 28.569 28.738 -0.073 0.000 1.201 62 Q HN 0.945 nan 8.270 nan 0.000 0.389 63 G N 2.320 110.881 108.800 -0.397 0.000 2.194 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 63 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 63 G C 0.460 175.254 174.900 -0.175 0.000 0.987 63 G CA 0.074 45.036 45.100 -0.231 0.000 0.635 63 G HN 0.614 nan 8.290 nan 0.000 0.520 64 Q N -0.777 118.921 119.800 -0.170 0.000 2.155 64 Q HA 0.450 4.790 4.340 0.000 0.000 0.220 64 Q C -0.117 175.948 176.000 0.108 0.000 0.819 64 Q CA 0.010 55.812 55.803 -0.002 0.000 1.032 64 Q CB 0.782 29.564 28.738 0.073 0.000 1.151 64 Q HN 0.906 nan 8.270 nan 0.000 0.487 65 Y N -3.552 116.751 120.300 0.006 0.000 2.677 65 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 65 Y C -1.793 174.111 175.900 0.007 0.000 1.196 65 Y CA -1.525 56.579 58.100 0.007 0.000 1.059 65 Y CB 0.964 39.429 38.460 0.008 0.000 1.315 65 Y HN -0.212 nan 8.280 nan 0.000 0.455 66 D N 3.027 123.568 120.400 0.235 0.000 2.408 66 D HA 0.146 4.786 4.640 0.000 0.000 0.261 66 D C 0.609 177.034 176.300 0.208 0.000 1.190 66 D CA -0.313 53.771 54.000 0.140 0.000 0.910 66 D CB 2.319 43.156 40.800 0.061 0.000 1.097 66 D HN 0.612 nan 8.370 nan 0.000 0.522 67 L N 2.105 123.510 121.223 0.304 0.000 2.054 67 L HA -0.296 4.044 4.340 0.000 0.000 0.220 67 L C 2.224 179.150 176.870 0.094 0.000 1.081 67 L CA 2.101 57.059 54.840 0.196 0.000 0.780 67 L CB -0.278 41.897 42.059 0.194 0.000 0.893 67 L HN 0.364 nan 8.230 nan 0.000 0.438 68 Q N -0.771 119.075 119.800 0.076 0.000 2.181 68 Q HA -0.125 4.215 4.340 0.000 0.000 0.205 68 Q C 2.123 178.142 176.000 0.033 0.000 0.980 68 Q CA 1.489 57.318 55.803 0.044 0.000 0.862 68 Q CB -0.679 28.081 28.738 0.037 0.000 0.905 68 Q HN 0.696 nan 8.270 nan 0.000 0.429 69 G N 0.292 109.119 108.800 0.046 0.000 2.408 69 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 69 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 69 G C 1.553 176.474 174.900 0.035 0.000 1.150 69 G CA 0.368 45.490 45.100 0.037 0.000 0.776 69 G HN 0.301 nan 8.290 nan 0.000 0.542 70 I N 0.098 120.694 120.570 0.043 0.000 2.277 70 I HA -0.024 4.146 4.170 0.000 0.000 0.243 70 I C 2.668 178.796 176.117 0.019 0.000 1.094 70 I CA 0.491 61.809 61.300 0.030 0.000 1.393 70 I CB -0.180 37.826 38.000 0.010 0.000 1.078 70 I HN 0.095 nan 8.210 nan 0.000 0.417 71 L N 0.228 121.458 121.223 0.012 0.000 2.017 71 L HA -0.199 4.141 4.340 0.000 0.000 0.208 71 L C 2.760 179.614 176.870 -0.027 0.000 1.073 71 L CA 1.426 56.266 54.840 0.000 0.000 0.745 71 L CB -0.518 41.545 42.059 0.006 0.000 0.894 71 L HN 0.180 nan 8.230 nan 0.000 0.432 72 R N 0.009 120.484 120.500 -0.043 0.000 2.115 72 R HA -0.095 4.245 4.340 0.000 0.000 0.230 72 R C 2.221 178.453 176.300 -0.114 0.000 1.111 72 R CA 1.097 57.123 56.100 -0.123 0.000 0.976 72 R CB -0.305 29.934 30.300 -0.102 0.000 0.870 72 R HN 0.386 nan 8.270 nan 0.000 0.445 73 G N 0.289 109.082 108.800 -0.013 0.000 2.443 73 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 73 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 73 G C 1.311 176.281 174.900 0.117 0.000 1.131 73 G CA 0.302 45.450 45.100 0.079 0.000 0.775 73 G HN 0.212 nan 8.290 nan 0.000 0.547 74 L N 0.933 122.184 121.223 0.047 0.000 2.109 74 L HA -0.039 4.301 4.340 0.000 0.000 0.207 74 L C 3.254 180.129 176.870 0.008 0.000 1.086 74 L CA 1.588 56.455 54.840 0.045 0.000 0.760 74 L CB -0.615 41.469 42.059 0.041 0.000 0.910 74 L HN 0.270 nan 8.230 nan 0.000 0.437 75 T N -1.465 113.056 114.554 -0.056 0.000 2.821 75 T HA -0.224 4.126 4.350 0.000 0.000 0.267 75 T C 1.632 176.315 174.700 -0.029 0.000 1.046 75 T CA 1.043 63.096 62.100 -0.078 0.000 1.139 75 T CB -0.608 68.143 68.868 -0.195 0.000 0.871 75 T HN 0.169 nan 8.240 nan 0.000 0.454 76 F N 3.295 123.110 119.950 -0.225 0.000 2.046 76 F HA -0.104 4.423 4.527 0.000 0.000 0.297 76 F C 2.108 177.959 175.800 0.085 0.000 1.123 76 F CA 1.325 59.357 58.000 0.053 0.000 1.199 76 F CB -0.650 38.390 39.000 0.067 0.000 0.972 76 F HN 0.017 nan 8.300 nan 0.000 0.474 77 N N 0.811 119.451 118.700 -0.101 0.000 2.142 77 N HA -0.127 4.613 4.740 0.000 0.000 0.186 77 N C 2.151 177.534 175.510 -0.212 0.000 1.023 77 N CA 1.839 54.781 53.050 -0.179 0.000 0.852 77 N CB -0.371 38.168 38.487 0.086 0.000 0.998 77 N HN 0.372 nan 8.380 nan 0.000 0.424 78 I N 1.432 121.911 120.570 -0.150 0.000 2.226 78 I HA -0.220 3.950 4.170 0.000 0.000 0.245 78 I C 1.897 177.868 176.117 -0.243 0.000 1.100 78 I CA 0.854 62.025 61.300 -0.216 0.000 1.374 78 I CB -0.279 37.635 38.000 -0.143 0.000 1.057 78 I HN 0.101 nan 8.210 nan 0.000 0.413 79 N N 1.176 119.745 118.700 -0.220 0.000 2.188 79 N HA -0.102 4.638 4.740 0.000 0.000 0.184 79 N C 1.940 177.156 175.510 -0.492 0.000 1.018 79 N CA 1.554 54.456 53.050 -0.247 0.000 0.858 79 N CB -0.420 38.067 38.487 -0.000 0.000 0.989 79 N HN 0.406 nan 8.380 nan 0.000 0.426 80 G N 0.102 108.421 108.800 -0.801 0.000 2.440 80 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 80 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 80 G C 1.457 175.979 174.900 -0.630 0.000 1.154 80 G CA 1.481 45.701 45.100 -1.466 0.000 0.767 80 G HN 0.475 nan 8.290 nan 0.000 0.552 81 H N 0.824 119.650 119.070 -0.406 0.000 2.276 81 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 81 H C 2.484 177.729 175.328 -0.138 0.000 1.073 81 H CA 1.886 57.879 56.048 -0.092 0.000 1.311 81 H CB -0.271 29.471 29.762 -0.033 0.000 1.379 81 H HN 0.268 nan 8.280 nan 0.000 0.494 82 K N 0.165 120.174 120.400 -0.652 0.000 2.063 82 K HA -0.113 4.207 4.320 0.000 0.000 0.208 82 K C 2.422 178.729 176.600 -0.488 0.000 1.048 82 K CA 1.612 57.533 56.287 -0.611 0.000 0.928 82 K CB -0.155 32.102 32.500 -0.406 0.000 0.713 82 K HN 0.318 nan 8.250 nan 0.000 0.442 83 L N -0.153 120.724 121.223 -0.578 0.000 2.093 83 L HA -0.166 4.174 4.340 0.000 0.000 0.208 83 L C 2.200 178.625 176.870 -0.742 0.000 1.085 83 L CA 1.288 55.639 54.840 -0.814 0.000 0.755 83 L CB -0.493 40.733 42.059 -1.388 0.000 0.904 83 L HN 0.258 nan 8.230 nan 0.000 0.435 84 H N -0.554 118.167 119.070 -0.582 0.000 2.428 84 H HA -0.034 4.522 4.556 0.000 0.000 0.296 84 H C 2.277 177.233 175.328 -0.620 0.000 1.062 84 H CA 1.202 56.887 56.048 -0.605 0.000 1.350 84 H CB 0.034 29.321 29.762 -0.791 0.000 1.403 84 H HN 0.311 nan 8.280 nan 0.000 0.533 85 A N 0.494 123.189 122.820 -0.208 0.000 1.933 85 A HA -0.131 4.189 4.320 0.000 0.000 0.218 85 A C 2.261 179.852 177.584 0.013 0.000 1.175 85 A CA 1.449 53.542 52.037 0.093 0.000 0.628 85 A CB -0.595 18.419 19.000 0.024 0.000 0.814 85 A HN 0.365 nan 8.150 nan 0.000 0.444 86 I N -2.262 118.242 120.570 -0.109 0.000 2.286 86 I HA -0.195 3.975 4.170 0.000 0.000 0.245 86 I C 2.414 178.537 176.117 0.011 0.000 1.104 86 I CA 1.306 62.574 61.300 -0.052 0.000 1.397 86 I CB -0.425 37.508 38.000 -0.111 0.000 1.072 86 I HN 0.478 nan 8.210 nan 0.000 0.417 87 Y N 1.080 121.239 120.300 -0.234 0.000 2.114 87 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 87 Y C 2.164 178.063 175.900 -0.002 0.000 1.165 87 Y CA 1.389 59.380 58.100 -0.181 0.000 1.148 87 Y CB -0.843 37.392 38.460 -0.375 0.000 0.972 87 Y HN 0.141 nan 8.280 nan 0.000 0.504 88 W N 0.393 121.741 121.300 0.081 0.000 2.358 88 W HA -0.229 4.431 4.660 0.000 0.000 0.303 88 W C 2.232 178.766 176.519 0.025 0.000 1.208 88 W CA 0.729 58.069 57.345 -0.007 0.000 1.274 88 W CB -0.489 28.960 29.460 -0.017 0.000 1.138 88 W HN 0.023 nan 8.180 nan 0.000 0.515 89 N N 0.191 119.030 118.700 0.232 0.000 2.409 89 N HA -0.109 4.631 4.740 0.000 0.000 0.179 89 N C 0.984 176.555 175.510 0.103 0.000 1.032 89 N CA 0.890 54.027 53.050 0.146 0.000 0.898 89 N CB -0.499 38.047 38.487 0.099 0.000 0.971 89 N HN 0.171 nan 8.380 nan 0.000 0.441 90 N N -0.017 118.730 118.700 0.080 0.000 2.461 90 N HA 0.144 4.884 4.740 0.000 0.000 0.188 90 N C -0.301 175.190 175.510 -0.032 0.000 1.134 90 N CA 0.232 53.296 53.050 0.023 0.000 0.878 90 N CB 0.301 38.830 38.487 0.070 0.000 0.972 90 N HN 0.147 nan 8.380 nan 0.000 0.456 91 M N -0.560 119.053 119.600 0.022 0.000 2.716 91 M HA 0.661 5.141 4.480 0.000 0.000 0.307 91 M C -1.159 175.140 176.300 -0.001 0.000 1.223 91 M CA -1.024 54.251 55.300 -0.042 0.000 0.871 91 M CB 2.442 35.029 32.600 -0.022 0.000 1.739 91 M HN -0.101 nan 8.290 nan 0.000 0.475 92 A N 1.403 124.146 122.820 -0.128 0.000 2.594 92 A HA 0.846 5.166 4.320 0.000 0.000 0.295 92 A C -2.946 174.515 177.584 -0.206 0.000 1.071 92 A CA -1.499 50.460 52.037 -0.129 0.000 0.685 92 A CB 1.220 20.190 19.000 -0.050 0.000 1.285 92 A HN 0.421 nan 8.150 nan 0.000 0.405 93 P HA 0.160 nan 4.420 nan 0.000 0.264 93 P C 1.273 178.546 177.300 -0.044 0.000 1.179 93 P CA 1.085 64.094 63.100 -0.151 0.000 0.763 93 P CB 0.615 32.254 31.700 -0.102 0.000 0.806 94 A N 4.343 127.187 122.820 0.039 0.000 1.899 94 A HA -0.322 3.998 4.320 0.000 0.000 0.230 94 A C 2.365 179.984 177.584 0.059 0.000 1.593 94 A CA 3.007 55.122 52.037 0.130 0.000 0.728 94 A CB -2.130 16.991 19.000 0.202 0.000 0.848 94 A HN 0.644 nan 8.150 nan 0.000 0.490 95 G N -1.526 107.298 108.800 0.040 0.000 2.433 95 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 95 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 95 G C 1.651 176.558 174.900 0.012 0.000 1.186 95 G CA 1.222 46.338 45.100 0.027 0.000 0.779 95 G HN 0.535 nan 8.290 nan 0.000 0.543 96 K N 1.151 121.552 120.400 0.002 0.000 2.097 96 K HA -0.002 4.318 4.320 0.000 0.000 0.205 96 K C 1.499 178.094 176.600 -0.008 0.000 1.050 96 K CA 0.857 57.144 56.287 0.001 0.000 0.938 96 K CB -0.549 31.952 32.500 0.002 0.000 0.718 96 K HN 0.280 nan 8.250 nan 0.000 0.442 97 G N -0.770 108.008 108.800 -0.037 0.000 2.522 97 G HA2 0.481 4.441 3.960 0.000 0.000 0.304 97 G HA3 0.481 4.441 3.960 0.000 0.000 0.304 97 G C -0.164 174.701 174.900 -0.058 0.000 1.210 97 G CA 0.061 45.115 45.100 -0.076 0.000 0.960 97 G HN 0.488 nan 8.290 nan 0.000 0.497 98 G N -1.667 107.087 108.800 -0.076 0.000 2.660 98 G HA2 0.516 4.476 3.960 0.000 0.000 0.247 98 G HA3 0.516 4.476 3.960 0.000 0.000 0.247 98 G C 0.787 175.801 174.900 0.190 0.000 1.328 98 G CA 0.512 45.618 45.100 0.011 0.000 0.884 98 G HN 2.872 nan 8.290 nan 0.000 0.531 99 G N -0.690 108.198 108.800 0.148 0.000 2.527 99 G HA2 0.255 4.215 3.960 0.000 0.000 0.227 99 G HA3 0.255 4.215 3.960 0.000 0.000 0.227 99 G C -0.016 174.833 174.900 -0.086 0.000 1.291 99 G CA 1.052 46.184 45.100 0.055 0.000 0.904 99 G HN 1.577 nan 8.290 nan 0.000 0.577 100 K N 1.250 121.391 120.400 -0.432 0.000 2.259 100 K HA 0.611 4.931 4.320 0.000 0.000 0.249 100 K C -2.100 173.726 176.600 -1.291 0.000 0.942 100 K CA -1.714 53.910 56.287 -1.106 0.000 0.816 100 K CB 2.231 34.261 32.500 -0.784 0.000 1.155 100 K HN 0.419 nan 8.250 nan 0.000 0.428 101 P HA 0.266 nan 4.420 nan 0.000 0.274 101 P C -0.362 176.542 177.300 -0.661 0.000 1.256 101 P CA -0.280 62.036 63.100 -1.307 0.000 0.795 101 P CB 0.808 31.612 31.700 -1.493 0.000 1.038 102 G N -2.554 106.023 108.800 -0.372 0.000 2.921 102 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 102 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 102 G C -0.145 174.658 174.900 -0.162 0.000 1.370 102 G CA -0.141 44.814 45.100 -0.242 0.000 0.847 102 G HN 0.775 nan 8.290 nan 0.000 0.532 103 G N -0.697 108.033 108.800 -0.117 0.000 2.575 103 G HA2 0.184 4.144 3.960 0.000 0.000 0.267 103 G HA3 0.184 4.144 3.960 0.000 0.000 0.267 103 G C 1.513 176.361 174.900 -0.086 0.000 1.264 103 G CA 1.563 46.613 45.100 -0.084 0.000 0.935 103 G HN 2.004 nan 8.290 nan 0.000 0.568 104 A N -1.450 121.328 122.820 -0.070 0.000 1.940 104 A HA 0.148 4.468 4.320 0.000 0.000 0.219 104 A C 2.600 180.135 177.584 -0.081 0.000 1.176 104 A CA 2.787 54.783 52.037 -0.068 0.000 0.631 104 A CB -0.354 18.605 19.000 -0.068 0.000 0.814 104 A HN 1.718 nan 8.150 nan 0.000 0.446 105 L N -0.202 120.967 121.223 -0.090 0.000 2.017 105 L HA -0.073 4.267 4.340 0.000 0.000 0.208 105 L C 2.669 179.442 176.870 -0.162 0.000 1.073 105 L CA 2.295 57.074 54.840 -0.102 0.000 0.745 105 L CB -0.825 41.197 42.059 -0.061 0.000 0.894 105 L HN 0.329 nan 8.230 nan 0.000 0.432 106 A N -0.963 121.730 122.820 -0.211 0.000 1.972 106 A HA -0.272 4.048 4.320 0.000 0.000 0.219 106 A C 2.052 179.549 177.584 -0.146 0.000 1.169 106 A CA 1.848 53.731 52.037 -0.256 0.000 0.635 106 A CB -0.951 17.872 19.000 -0.294 0.000 0.810 106 A HN 0.623 nan 8.150 nan 0.000 0.446 107 D N -0.328 120.012 120.400 -0.100 0.000 2.117 107 D HA -0.089 4.551 4.640 0.000 0.000 0.198 107 D C 1.827 178.117 176.300 -0.016 0.000 0.982 107 D CA 1.053 55.021 54.000 -0.052 0.000 0.828 107 D CB -0.169 40.606 40.800 -0.042 0.000 0.967 107 D HN 0.396 nan 8.370 nan 0.000 0.464 108 L N 0.078 121.294 121.223 -0.012 0.000 2.093 108 L HA -0.073 4.267 4.340 0.000 0.000 0.208 108 L C 2.517 179.440 176.870 0.089 0.000 1.085 108 L CA 0.631 55.498 54.840 0.045 0.000 0.755 108 L CB -0.327 41.766 42.059 0.056 0.000 0.904 108 L HN 0.180 nan 8.230 nan 0.000 0.435 109 I N -0.148 120.433 120.570 0.019 0.000 2.286 109 I HA -0.297 3.873 4.170 0.000 0.000 0.248 109 I C 2.044 178.261 176.117 0.167 0.000 1.115 109 I CA 1.155 62.486 61.300 0.052 0.000 1.392 109 I CB -0.222 37.632 38.000 -0.242 0.000 1.065 109 I HN 0.252 nan 8.210 nan 0.000 0.418 110 D N 0.836 121.280 120.400 0.072 0.000 2.117 110 D HA -0.137 4.503 4.640 0.000 0.000 0.198 110 D C 2.178 178.530 176.300 0.088 0.000 0.982 110 D CA 1.133 55.179 54.000 0.077 0.000 0.828 110 D CB -0.068 40.746 40.800 0.022 0.000 0.967 110 D HN 0.290 nan 8.370 nan 0.000 0.464 111 K N 0.156 120.600 120.400 0.074 0.000 2.155 111 K HA -0.046 4.274 4.320 0.000 0.000 0.203 111 K C 1.989 178.621 176.600 0.052 0.000 1.052 111 K CA 0.800 57.121 56.287 0.056 0.000 0.948 111 K CB 0.048 32.576 32.500 0.048 0.000 0.728 111 K HN 0.223 nan 8.250 nan 0.000 0.448 112 Q N -1.226 118.626 119.800 0.087 0.000 2.391 112 Q HA 0.034 4.374 4.340 0.000 0.000 0.211 112 Q C 0.561 176.423 176.000 -0.231 0.000 0.908 112 Q CA 0.607 56.382 55.803 -0.046 0.000 0.920 112 Q CB 0.514 29.243 28.738 -0.016 0.000 1.056 112 Q HN 0.339 nan 8.270 nan 0.000 0.523 113 Y N -1.674 118.694 120.300 0.113 0.000 2.527 113 Y HA 0.312 4.862 4.550 0.000 0.000 0.247 113 Y C 1.447 177.403 175.900 0.094 0.000 1.138 113 Y CA 0.268 58.451 58.100 0.139 0.000 1.228 113 Y CB 1.454 40.063 38.460 0.249 0.000 1.252 113 Y HN 0.148 nan 8.280 nan 0.000 0.531 114 G N 0.686 109.593 108.800 0.178 0.000 2.498 114 G HA2 -0.287 3.673 3.960 0.000 0.000 0.229 114 G HA3 -0.287 3.673 3.960 0.000 0.000 0.229 114 G C 0.350 175.314 174.900 0.107 0.000 1.156 114 G CA 0.414 45.580 45.100 0.111 0.000 0.680 114 G HN 0.800 nan 8.290 nan 0.000 0.512 115 S N -1.732 114.056 115.700 0.148 0.000 2.615 115 S HA 0.580 5.050 4.470 0.000 0.000 0.268 115 S C 0.200 174.895 174.600 0.159 0.000 1.146 115 S CA 0.404 58.673 58.200 0.117 0.000 0.818 115 S CB 0.735 63.977 63.200 0.071 0.000 1.111 115 S HN 1.331 nan 8.310 nan 0.000 0.465 116 F N 1.649 121.572 119.950 -0.044 0.000 2.234 116 F HA 0.052 4.579 4.527 0.000 0.000 0.299 116 F C 1.680 177.456 175.800 -0.039 0.000 1.087 116 F CA 1.826 59.779 58.000 -0.078 0.000 1.340 116 F CB -0.438 38.442 39.000 -0.201 0.000 1.031 116 F HN 0.700 nan 8.300 nan 0.000 0.500 117 D N -0.117 120.181 120.400 -0.170 0.000 2.117 117 D HA -0.148 4.492 4.640 0.000 0.000 0.198 117 D C 2.412 178.585 176.300 -0.212 0.000 0.982 117 D CA 0.714 54.546 54.000 -0.280 0.000 0.828 117 D CB -0.214 40.507 40.800 -0.132 0.000 0.967 117 D HN 0.214 nan 8.370 nan 0.000 0.464 118 R N 0.235 120.702 120.500 -0.055 0.000 2.066 118 R HA -0.096 4.244 4.340 0.000 0.000 0.232 118 R C 2.297 178.614 176.300 0.029 0.000 1.131 118 R CA 0.453 56.565 56.100 0.019 0.000 0.955 118 R CB -0.947 29.425 30.300 0.120 0.000 0.851 118 R HN 0.219 nan 8.270 nan 0.000 0.432 119 F N 1.983 121.875 119.950 -0.096 0.000 2.091 119 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 119 F C 2.329 178.012 175.800 -0.194 0.000 1.103 119 F CA 1.972 59.828 58.000 -0.239 0.000 1.228 119 F CB -0.232 38.547 39.000 -0.369 0.000 0.984 119 F HN -0.090 nan 8.300 nan 0.000 0.477 120 K N -0.074 120.017 120.400 -0.515 0.000 2.063 120 K HA -0.241 4.079 4.320 0.000 0.000 0.208 120 K C 2.223 178.611 176.600 -0.354 0.000 1.048 120 K CA 1.984 57.824 56.287 -0.746 0.000 0.928 120 K CB -0.227 31.569 32.500 -1.174 0.000 0.713 120 K HN 0.459 nan 8.250 nan 0.000 0.442 121 Q N -0.502 119.143 119.800 -0.258 0.000 2.046 121 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 121 Q C 2.035 178.003 176.000 -0.055 0.000 0.975 121 Q CA 1.663 57.394 55.803 -0.120 0.000 0.836 121 Q CB 0.110 28.796 28.738 -0.086 0.000 0.896 121 Q HN 0.131 nan 8.270 nan 0.000 0.428 122 V N 0.201 120.082 119.914 -0.055 0.000 2.358 122 V HA -0.223 3.897 4.120 0.000 0.000 0.246 122 V C 1.856 177.922 176.094 -0.045 0.000 1.047 122 V CA 1.589 63.886 62.300 -0.005 0.000 1.035 122 V CB -0.556 31.340 31.823 0.122 0.000 0.658 122 V HN 0.314 nan 8.190 nan 0.000 0.452 123 F N 1.176 120.941 119.950 -0.307 0.000 2.134 123 F HA -0.168 4.359 4.527 0.000 0.000 0.299 123 F C 2.562 178.340 175.800 -0.036 0.000 1.097 123 F CA 1.852 59.708 58.000 -0.240 0.000 1.264 123 F CB -0.160 38.587 39.000 -0.422 0.000 1.001 123 F HN 0.059 nan 8.300 nan 0.000 0.479 124 S N -0.355 115.509 115.700 0.272 0.000 2.383 124 S HA -0.213 4.257 4.470 0.000 0.000 0.227 124 S C 1.954 176.563 174.600 0.016 0.000 1.026 124 S CA 1.260 59.592 58.200 0.221 0.000 0.981 124 S CB -0.397 62.966 63.200 0.272 0.000 0.818 124 S HN 0.523 nan 8.310 nan 0.000 0.472 125 E N 1.004 121.195 120.200 -0.016 0.000 2.077 125 E HA -0.120 4.230 4.350 0.000 0.000 0.193 125 E C 1.920 178.465 176.600 -0.092 0.000 0.989 125 E CA 1.256 57.629 56.400 -0.045 0.000 0.800 125 E CB -0.023 29.659 29.700 -0.031 0.000 0.746 125 E HN 0.389 nan 8.360 nan 0.000 0.452 126 S N 0.433 116.046 115.700 -0.146 0.000 2.368 126 S HA -0.128 4.342 4.470 0.000 0.000 0.224 126 S C 2.065 176.516 174.600 -0.248 0.000 1.029 126 S CA 0.920 58.999 58.200 -0.201 0.000 0.988 126 S CB -0.216 62.818 63.200 -0.277 0.000 0.838 126 S HN 0.460 nan 8.310 nan 0.000 0.462 127 A N 2.592 125.219 122.820 -0.322 0.000 1.933 127 A HA -0.125 4.195 4.320 0.000 0.000 0.218 127 A C 1.874 179.343 177.584 -0.192 0.000 1.175 127 A CA 1.397 53.254 52.037 -0.301 0.000 0.628 127 A CB -0.570 18.249 19.000 -0.302 0.000 0.814 127 A HN 0.444 nan 8.150 nan 0.000 0.444 128 N N 0.072 118.688 118.700 -0.139 0.000 2.494 128 N HA -0.084 4.656 4.740 0.000 0.000 0.182 128 N C 1.732 177.184 175.510 -0.098 0.000 1.076 128 N CA 1.288 54.274 53.050 -0.106 0.000 0.908 128 N CB -0.054 38.390 38.487 -0.072 0.000 0.967 128 N HN 0.656 nan 8.380 nan 0.000 0.449 129 S N 0.079 115.715 115.700 -0.106 0.000 2.528 129 S HA 0.038 4.508 4.470 0.000 0.000 0.219 129 S C 0.812 175.352 174.600 -0.100 0.000 0.985 129 S CA -0.377 57.769 58.200 -0.091 0.000 0.914 129 S CB -0.233 62.916 63.200 -0.084 0.000 0.776 129 S HN 0.173 nan 8.310 nan 0.000 0.526 130 L N 4.447 125.596 121.223 -0.124 0.000 2.615 130 L HA 0.298 4.638 4.340 0.000 0.000 0.271 130 L C -2.510 174.287 176.870 -0.122 0.000 1.183 130 L CA -1.277 53.484 54.840 -0.131 0.000 0.933 130 L CB -0.157 41.808 42.059 -0.157 0.000 1.199 130 L HN 0.033 nan 8.230 nan 0.000 0.487 131 P HA 0.370 nan 4.420 nan 0.000 0.274 131 P C 0.303 177.519 177.300 -0.140 0.000 1.470 131 P CA 0.516 63.550 63.100 -0.110 0.000 1.001 131 P CB 0.399 32.043 31.700 -0.093 0.000 1.332 132 G N 2.820 111.533 108.800 -0.146 0.000 2.482 132 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 132 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 132 G C -0.631 174.098 174.900 -0.285 0.000 1.271 132 G CA -0.701 44.282 45.100 -0.195 0.000 0.944 132 G HN 0.440 nan 8.290 nan 0.000 0.568 133 S N 0.680 116.113 115.700 -0.445 0.000 2.565 133 S HA 0.726 5.196 4.470 0.000 0.000 0.274 133 S C 0.825 174.969 174.600 -0.760 0.000 1.309 133 S CA 1.219 58.950 58.200 -0.782 0.000 1.043 133 S CB 0.910 63.332 63.200 -1.297 0.000 0.939 133 S HN 2.216 nan 8.310 nan 0.000 0.504 134 G N 1.494 109.910 108.800 -0.640 0.000 2.404 134 G HA2 0.387 4.347 3.960 0.000 0.000 0.253 134 G HA3 0.387 4.347 3.960 0.000 0.000 0.253 134 G C -2.496 172.274 174.900 -0.217 0.000 1.253 134 G CA -0.836 44.141 45.100 -0.206 0.000 0.917 134 G HN 0.573 nan 8.290 nan 0.000 0.480 135 W N -0.840 120.385 121.300 -0.125 0.000 3.029 135 W HA 0.719 5.379 4.660 -0.000 0.000 0.339 135 W C -0.452 175.929 176.519 -0.230 0.000 1.198 135 W CA -0.661 56.575 57.345 -0.181 0.000 1.148 135 W CB 1.833 31.188 29.460 -0.175 0.000 1.451 135 W HN 0.484 nan 8.180 nan 0.000 0.564 136 T N 1.903 116.443 114.554 -0.023 0.000 2.812 136 T HA 0.676 5.026 4.350 0.000 0.000 0.282 136 T C -0.876 173.776 174.700 -0.080 0.000 0.990 136 T CA -0.482 61.502 62.100 -0.194 0.000 0.960 136 T CB 1.188 69.775 68.868 -0.468 0.000 0.948 136 T HN 0.189 nan 8.240 nan 0.000 0.438 137 V N 3.465 123.304 119.914 -0.125 0.000 3.001 137 V HA 0.663 4.783 4.120 0.000 0.000 0.314 137 V C -0.927 175.126 176.094 -0.069 0.000 1.099 137 V CA -1.056 61.162 62.300 -0.135 0.000 0.989 137 V CB 2.245 33.786 31.823 -0.469 0.000 1.040 137 V HN 0.685 nan 8.190 nan 0.000 0.434 138 L N 2.930 124.169 121.223 0.026 0.000 2.342 138 L HA 0.640 4.980 4.340 0.000 0.000 0.276 138 L C -1.211 175.679 176.870 0.034 0.000 0.997 138 L CA 0.036 54.989 54.840 0.189 0.000 0.838 138 L CB 0.867 43.186 42.059 0.434 0.000 1.224 138 L HN 0.541 nan 8.230 nan 0.000 0.416 139 Y N 3.647 124.073 120.300 0.210 0.000 2.432 139 Y HA 0.441 4.991 4.550 0.000 0.000 0.322 139 Y C -0.794 175.222 175.900 0.194 0.000 1.246 139 Y CA -0.187 57.998 58.100 0.142 0.000 1.268 139 Y CB 1.142 39.648 38.460 0.076 0.000 1.276 139 Y HN 0.524 nan 8.280 nan 0.000 0.499 140 Y N 1.755 122.170 120.300 0.191 0.000 2.328 140 Y HA 0.348 4.898 4.550 0.000 0.000 0.333 140 Y C -1.097 174.842 175.900 0.065 0.000 0.958 140 Y CA -1.872 56.295 58.100 0.113 0.000 1.167 140 Y CB 0.950 39.444 38.460 0.058 0.000 1.151 140 Y HN 0.588 nan 8.280 nan 0.000 0.470 141 D N 5.183 125.276 120.400 -0.511 0.000 2.380 141 D HA 0.115 4.755 4.640 0.000 0.000 0.230 141 D C 0.654 176.503 176.300 -0.753 0.000 1.154 141 D CA -0.177 53.541 54.000 -0.471 0.000 0.859 141 D CB 0.532 41.206 40.800 -0.210 0.000 1.045 141 D HN 0.759 nan 8.370 nan 0.000 0.495 142 N N 3.564 121.891 118.700 -0.622 0.000 2.289 142 N HA -0.203 4.537 4.740 0.000 0.000 0.184 142 N C 1.262 176.671 175.510 -0.168 0.000 1.016 142 N CA 0.464 53.295 53.050 -0.365 0.000 0.872 142 N CB 0.115 38.562 38.487 -0.066 0.000 0.973 142 N HN 0.614 nan 8.380 nan 0.000 0.433 143 E N 1.556 121.665 120.200 -0.151 0.000 2.028 143 E HA -0.135 4.215 4.350 0.000 0.000 0.190 143 E C 1.814 178.375 176.600 -0.065 0.000 0.984 143 E CA 1.751 58.104 56.400 -0.079 0.000 0.800 143 E CB 0.125 29.783 29.700 -0.069 0.000 0.758 143 E HN 0.452 nan 8.360 nan 0.000 0.448 144 S N -1.573 114.075 115.700 -0.087 0.000 2.470 144 S HA 0.224 4.694 4.470 0.000 0.000 0.222 144 S C 1.578 176.159 174.600 -0.032 0.000 1.024 144 S CA 0.574 58.746 58.200 -0.047 0.000 0.931 144 S CB 0.759 63.937 63.200 -0.037 0.000 0.791 144 S HN 0.549 nan 8.310 nan 0.000 0.513 145 G N 1.427 110.170 108.800 -0.096 0.000 2.157 145 G HA2 -0.206 3.755 3.960 0.000 0.000 0.239 145 G HA3 -0.206 3.755 3.960 0.000 0.000 0.239 145 G C -0.269 174.690 174.900 0.099 0.000 0.982 145 G CA -0.072 45.033 45.100 0.009 0.000 0.650 145 G HN 0.513 nan 8.290 nan 0.000 0.527 146 N N -0.008 118.705 118.700 0.022 0.000 2.524 146 N HA 0.524 5.264 4.740 0.000 0.000 0.283 146 N C 0.302 175.930 175.510 0.197 0.000 1.142 146 N CA -0.266 52.851 53.050 0.112 0.000 0.984 146 N CB 1.040 39.571 38.487 0.073 0.000 1.155 146 N HN 0.223 nan 8.380 nan 0.000 0.467 147 L N 2.141 123.551 121.223 0.313 0.000 2.288 147 L HA 0.204 4.544 4.340 0.000 0.000 0.283 147 L C 0.282 177.397 176.870 0.409 0.000 1.072 147 L CA -0.539 54.540 54.840 0.399 0.000 0.862 147 L CB 0.525 42.840 42.059 0.426 0.000 1.245 147 L HN 0.327 nan 8.230 nan 0.000 0.432 148 Q N 3.448 123.456 119.800 0.347 0.000 2.294 148 Q HA 0.410 4.750 4.340 0.000 0.000 0.257 148 Q C -0.594 175.626 176.000 0.366 0.000 0.955 148 Q CA 0.028 56.031 55.803 0.333 0.000 0.936 148 Q CB 1.047 29.942 28.738 0.263 0.000 1.188 148 Q HN 0.478 nan 8.270 nan 0.000 0.420 149 I N 4.047 124.812 120.570 0.325 0.000 2.472 149 I HA 0.354 4.524 4.170 0.000 0.000 0.290 149 I C -0.140 176.055 176.117 0.129 0.000 1.016 149 I CA -0.521 60.911 61.300 0.220 0.000 1.348 149 I CB 1.004 39.105 38.000 0.168 0.000 1.417 149 I HN 0.673 nan 8.210 nan 0.000 0.521 150 M N 5.104 124.722 119.600 0.030 0.000 2.414 150 M HA 0.294 4.774 4.480 0.000 0.000 0.287 150 M C -1.067 175.189 176.300 -0.073 0.000 1.181 150 M CA -0.438 54.885 55.300 0.038 0.000 0.933 150 M CB 2.014 34.761 32.600 0.245 0.000 1.732 150 M HN 0.532 nan 8.290 nan 0.000 0.486 151 T N 1.418 115.924 114.554 -0.079 0.000 2.767 151 T HA 0.764 5.114 4.350 0.000 0.000 0.284 151 T C -0.611 174.036 174.700 -0.089 0.000 0.973 151 T CA -0.756 61.276 62.100 -0.113 0.000 0.996 151 T CB 0.675 69.467 68.868 -0.128 0.000 0.927 151 T HN 0.494 nan 8.240 nan 0.000 0.456 152 V N 3.484 123.348 119.914 -0.084 0.000 2.394 152 V HA 0.344 4.464 4.120 0.000 0.000 0.282 152 V C 0.317 176.358 176.094 -0.087 0.000 1.031 152 V CA -0.808 61.416 62.300 -0.127 0.000 0.881 152 V CB 1.260 32.954 31.823 -0.216 0.000 0.982 152 V HN 0.919 nan 8.190 nan 0.000 0.451 153 E N 4.741 124.847 120.200 -0.158 0.000 2.259 153 E HA 0.298 4.648 4.350 0.000 0.000 0.281 153 E C 0.472 176.930 176.600 -0.237 0.000 1.027 153 E CA -0.068 56.215 56.400 -0.195 0.000 0.838 153 E CB 0.729 30.303 29.700 -0.210 0.000 1.066 153 E HN 0.713 nan 8.360 nan 0.000 0.401 154 N N 1.056 119.627 118.700 -0.216 0.000 1.324 154 N HA -0.259 4.481 4.740 0.000 0.000 0.111 154 N C 0.185 175.798 175.510 0.173 0.000 0.839 154 N CA 1.190 54.178 53.050 -0.103 0.000 0.856 154 N CB -0.483 37.814 38.487 -0.317 0.000 0.936 154 N HN 0.660 nan 8.380 nan 0.000 0.657 155 H N -0.231 119.074 119.070 0.391 0.000 2.595 155 H HA 0.185 4.741 4.556 0.000 0.000 0.265 155 H C 1.151 176.644 175.328 0.275 0.000 0.953 155 H CA 1.302 57.554 56.048 0.340 0.000 1.197 155 H CB -0.022 29.858 29.762 0.197 0.000 1.438 155 H HN 0.489 nan 8.280 nan 0.000 0.531 156 F N -1.625 118.491 119.950 0.276 0.000 2.729 156 F HA 0.473 5.000 4.527 -0.000 0.000 0.315 156 F C 0.050 175.928 175.800 0.130 0.000 1.102 156 F CA -0.680 57.464 58.000 0.239 0.000 1.204 156 F CB -0.046 39.099 39.000 0.241 0.000 1.052 156 F HN -0.231 nan 8.300 nan 0.000 0.551 157 M N 1.879 121.311 119.600 -0.281 0.000 2.268 157 M HA 0.358 4.838 4.480 0.000 0.000 0.344 157 M C -0.130 176.061 176.300 -0.181 0.000 1.106 157 M CA -0.315 54.876 55.300 -0.182 0.000 1.010 157 M CB 1.194 33.631 32.600 -0.272 0.000 1.649 157 M HN 0.178 nan 8.290 nan 0.000 0.443 158 N N -0.592 118.059 118.700 -0.082 0.000 2.997 158 N HA -0.139 4.601 4.740 0.000 0.000 0.214 158 N C -0.565 174.934 175.510 -0.018 0.000 0.904 158 N CA 0.533 53.547 53.050 -0.060 0.000 1.021 158 N CB -1.450 36.988 38.487 -0.081 0.000 1.040 158 N HN 0.692 nan 8.380 nan 0.000 0.573 159 H N 0.769 119.877 119.070 0.063 0.000 2.771 159 H HA 0.254 4.810 4.556 -0.000 0.000 0.364 159 H C 0.926 176.193 175.328 -0.100 0.000 1.133 159 H CA 0.418 56.500 56.048 0.056 0.000 1.423 159 H CB 0.690 30.481 29.762 0.048 0.000 1.425 159 H HN 0.140 nan 8.280 nan 0.000 0.606 160 I N 1.950 122.387 120.570 -0.222 0.000 2.312 160 I HA 0.174 4.344 4.170 0.000 0.000 0.290 160 I C 0.588 176.537 176.117 -0.280 0.000 1.008 160 I CA -0.769 60.351 61.300 -0.300 0.000 1.226 160 I CB 1.115 38.830 38.000 -0.475 0.000 1.371 160 I HN 0.546 nan 8.210 nan 0.000 0.468 161 A N 5.400 128.138 122.820 -0.138 0.000 2.584 161 A HA 0.002 4.322 4.320 0.000 0.000 0.239 161 A C 1.120 178.627 177.584 -0.129 0.000 1.043 161 A CA 0.608 52.583 52.037 -0.104 0.000 0.756 161 A CB -0.236 18.730 19.000 -0.056 0.000 0.963 161 A HN 0.986 nan 8.150 nan 0.000 0.511 162 E N -0.510 119.625 120.200 -0.108 0.000 3.912 162 E HA -0.233 4.117 4.350 0.000 0.000 0.335 162 E C -0.279 176.253 176.600 -0.114 0.000 0.654 162 E CA 1.202 57.550 56.400 -0.086 0.000 1.177 162 E CB -1.814 27.852 29.700 -0.056 0.000 1.650 162 E HN 0.700 nan 8.360 nan 0.000 0.430 163 L N 3.039 124.150 121.223 -0.186 0.000 2.380 163 L HA 0.279 4.619 4.340 0.000 0.000 0.273 163 L C -1.573 175.259 176.870 -0.063 0.000 1.138 163 L CA -1.583 53.148 54.840 -0.181 0.000 0.832 163 L CB -0.304 41.570 42.059 -0.309 0.000 1.124 163 L HN -0.113 nan 8.230 nan 0.000 0.454 164 P HA 0.137 nan 4.420 nan 0.000 0.278 164 P C -0.648 176.700 177.300 0.079 0.000 1.238 164 P CA -0.355 62.649 63.100 -0.159 0.000 0.794 164 P CB 1.361 32.605 31.700 -0.759 0.000 0.955 165 V N 4.481 124.434 119.914 0.064 0.000 2.461 165 V HA 0.057 4.177 4.120 0.000 0.000 0.275 165 V C 1.559 177.678 176.094 0.042 0.000 1.047 165 V CA -0.046 62.271 62.300 0.027 0.000 0.955 165 V CB 0.824 32.618 31.823 -0.049 0.000 0.988 165 V HN 0.468 nan 8.190 nan 0.000 0.471 166 I N 4.133 124.743 120.570 0.066 0.000 3.039 166 I HA 0.284 4.454 4.170 0.000 0.000 0.270 166 I C 0.202 176.369 176.117 0.083 0.000 1.150 166 I CA 1.003 62.362 61.300 0.099 0.000 1.448 166 I CB 0.291 38.378 38.000 0.146 0.000 1.197 166 I HN 0.420 nan 8.210 nan 0.000 0.450 167 L N 0.421 121.699 121.223 0.092 0.000 2.422 167 L HA 0.663 5.003 4.340 0.000 0.000 0.264 167 L C -1.217 175.730 176.870 0.129 0.000 0.984 167 L CA -0.482 54.415 54.840 0.094 0.000 0.819 167 L CB 2.922 45.048 42.059 0.112 0.000 1.330 167 L HN 0.026 nan 8.230 nan 0.000 0.410 168 I N 3.737 124.408 120.570 0.167 0.000 2.775 168 I HA 0.694 4.864 4.170 0.000 0.000 0.295 168 I C -1.712 174.459 176.117 0.089 0.000 1.287 168 I CA -0.554 60.828 61.300 0.137 0.000 1.029 168 I CB 2.300 40.334 38.000 0.056 0.000 1.282 168 I HN 0.373 nan 8.210 nan 0.000 0.426 169 V N 4.370 124.204 119.914 -0.133 0.000 2.577 169 V HA 0.441 4.561 4.120 0.000 0.000 0.303 169 V C -0.683 175.194 176.094 -0.362 0.000 1.042 169 V CA -0.660 61.313 62.300 -0.545 0.000 0.872 169 V CB 1.548 32.663 31.823 -1.181 0.000 0.998 169 V HN 0.665 nan 8.190 nan 0.000 0.423 170 D N 2.994 122.966 120.400 -0.712 0.000 2.348 170 D HA 0.237 4.877 4.640 0.000 0.000 0.253 170 D C 0.455 176.387 176.300 -0.612 0.000 1.161 170 D CA 0.131 53.379 54.000 -1.253 0.000 0.876 170 D CB 1.510 41.283 40.800 -1.711 0.000 1.160 170 D HN 0.744 nan 8.370 nan 0.000 0.459 171 E N 2.592 122.433 120.200 -0.600 0.000 2.693 171 E HA 0.069 4.419 4.350 0.000 0.000 0.214 171 E C -0.275 176.169 176.600 -0.260 0.000 0.990 171 E CA -0.572 55.682 56.400 -0.244 0.000 1.047 171 E CB 0.374 29.949 29.700 -0.208 0.000 1.039 171 E HN 0.355 nan 8.360 nan 0.000 0.475 172 F N 1.815 121.330 119.950 -0.725 0.000 2.459 172 F HA 0.028 4.555 4.527 0.000 0.000 0.346 172 F C 1.724 177.056 175.800 -0.781 0.000 1.128 172 F CA 0.337 57.890 58.000 -0.746 0.000 1.268 172 F CB 0.753 39.104 39.000 -1.082 0.000 1.161 172 F HN -0.008 nan 8.300 nan 0.000 0.583 173 E N 0.861 120.750 120.200 -0.519 0.000 2.160 173 E HA -0.263 4.087 4.350 0.000 0.000 0.195 173 E C 1.942 178.109 176.600 -0.722 0.000 0.991 173 E CA 1.459 57.435 56.400 -0.707 0.000 0.810 173 E CB -0.331 29.129 29.700 -0.399 0.000 0.742 173 E HN 0.714 nan 8.360 nan 0.000 0.466 174 H N -0.833 117.991 119.070 -0.411 0.000 2.545 174 H HA 0.143 4.699 4.556 0.000 0.000 0.282 174 H C 1.705 176.734 175.328 -0.498 0.000 1.020 174 H CA 0.741 56.548 56.048 -0.402 0.000 1.243 174 H CB 0.042 29.484 29.762 -0.533 0.000 1.377 174 H HN 0.114 nan 8.280 nan 0.000 0.581 175 A N 0.816 123.274 122.820 -0.602 0.000 2.167 175 A HA -0.034 4.286 4.320 0.000 0.000 0.214 175 A C 1.268 178.699 177.584 -0.255 0.000 1.151 175 A CA 0.831 52.657 52.037 -0.352 0.000 0.735 175 A CB -0.497 18.308 19.000 -0.326 0.000 0.802 175 A HN 0.765 nan 8.150 nan 0.000 0.467 176 Y N -7.726 112.390 120.300 -0.306 0.000 2.673 176 Y HA 0.315 4.865 4.550 -0.000 0.000 0.289 176 Y C 1.335 177.268 175.900 0.055 0.000 0.975 176 Y CA -0.741 57.239 58.100 -0.200 0.000 1.163 176 Y CB -0.405 37.615 38.460 -0.734 0.000 1.425 176 Y HN -0.019 nan 8.280 nan 0.000 0.588 177 Y N 1.826 121.900 120.300 -0.377 0.000 2.114 177 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 177 Y C 2.218 178.137 175.900 0.033 0.000 1.165 177 Y CA 2.609 60.634 58.100 -0.125 0.000 1.148 177 Y CB -0.228 38.094 38.460 -0.230 0.000 0.972 177 Y HN 0.226 nan 8.280 nan 0.000 0.504 178 L N -0.390 120.932 121.223 0.165 0.000 2.081 178 L HA -0.306 4.034 4.340 0.000 0.000 0.212 178 L C 2.459 179.357 176.870 0.046 0.000 1.080 178 L CA 2.065 56.977 54.840 0.120 0.000 0.754 178 L CB -0.433 41.697 42.059 0.119 0.000 0.893 178 L HN 0.380 nan 8.230 nan 0.000 0.433 179 Q N -1.413 118.410 119.800 0.040 0.000 2.387 179 Q HA -0.078 4.262 4.340 0.000 0.000 0.212 179 Q C 1.616 177.454 176.000 -0.271 0.000 0.925 179 Q CA 0.599 56.325 55.803 -0.127 0.000 0.901 179 Q CB 0.256 28.890 28.738 -0.173 0.000 1.020 179 Q HN 0.462 nan 8.270 nan 0.000 0.545 180 Y N 0.128 120.460 120.300 0.053 0.000 2.449 180 Y HA 0.277 4.827 4.550 0.000 0.000 0.254 180 Y C 0.630 176.460 175.900 -0.117 0.000 1.140 180 Y CA -0.104 58.012 58.100 0.026 0.000 1.272 180 Y CB 0.645 39.167 38.460 0.103 0.000 1.114 180 Y HN 0.020 nan 8.280 nan 0.000 0.525 181 K N 0.370 120.631 120.400 -0.232 0.000 1.882 181 K HA -0.318 4.002 4.320 0.000 0.000 0.199 181 K C 0.778 176.925 176.600 -0.755 0.000 1.562 181 K CA 1.676 57.448 56.287 -0.858 0.000 0.515 181 K CB -1.166 31.104 32.500 -0.384 0.000 0.682 181 K HN 0.427 nan 8.250 nan 0.000 0.843 182 N N 1.203 119.677 118.700 -0.376 0.000 2.515 182 N HA -0.045 4.695 4.740 0.000 0.000 0.191 182 N C -0.143 175.389 175.510 0.037 0.000 1.182 182 N CA 0.774 53.832 53.050 0.013 0.000 0.879 182 N CB 0.240 38.789 38.487 0.102 0.000 0.984 182 N HN 0.230 nan 8.380 nan 0.000 0.453 183 K N 1.413 121.818 120.400 0.008 0.000 2.751 183 K HA 0.166 4.486 4.320 0.000 0.000 0.252 183 K C 1.266 177.773 176.600 -0.155 0.000 1.277 183 K CA -0.281 56.002 56.287 -0.007 0.000 1.226 183 K CB 0.037 32.585 32.500 0.080 0.000 1.658 183 K HN 0.070 nan 8.250 nan 0.000 0.303 184 R N 0.300 120.622 120.500 -0.296 0.000 2.105 184 R HA -0.139 4.201 4.340 0.000 0.000 0.239 184 R C 1.666 177.766 176.300 -0.334 0.000 1.135 184 R CA 1.899 57.635 56.100 -0.605 0.000 0.967 184 R CB -0.187 29.862 30.300 -0.418 0.000 0.861 184 R HN 0.639 nan 8.270 nan 0.000 0.442 185 G N 0.467 109.159 108.800 -0.179 0.000 2.422 185 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 185 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 185 G C 0.824 175.668 174.900 -0.094 0.000 1.146 185 G CA 1.019 46.054 45.100 -0.108 0.000 0.769 185 G HN 0.340 nan 8.290 nan 0.000 0.547 186 D N -0.776 119.575 120.400 -0.080 0.000 2.144 186 D HA -0.112 4.528 4.640 0.000 0.000 0.200 186 D C 1.919 178.080 176.300 -0.231 0.000 0.978 186 D CA 0.779 54.766 54.000 -0.021 0.000 0.833 186 D CB -0.352 40.546 40.800 0.164 0.000 0.961 186 D HN 0.414 nan 8.370 nan 0.000 0.470 187 Y N 1.277 121.143 120.300 -0.724 0.000 2.181 187 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 187 Y C 1.883 177.563 175.900 -0.367 0.000 1.146 187 Y CA 1.233 58.734 58.100 -0.997 0.000 1.164 187 Y CB -0.528 37.323 38.460 -1.016 0.000 0.982 187 Y HN -0.070 nan 8.280 nan 0.000 0.515 188 L N 0.400 121.312 121.223 -0.518 0.000 2.083 188 L HA -0.241 4.099 4.340 0.000 0.000 0.209 188 L C 2.213 179.045 176.870 -0.064 0.000 1.083 188 L CA 1.377 55.969 54.840 -0.414 0.000 0.752 188 L CB -0.655 41.273 42.059 -0.217 0.000 0.899 188 L HN 0.258 nan 8.230 nan 0.000 0.433 189 N N 0.089 118.815 118.700 0.043 0.000 2.188 189 N HA -0.111 4.629 4.740 0.000 0.000 0.184 189 N C 1.854 177.479 175.510 0.191 0.000 1.018 189 N CA 1.441 54.627 53.050 0.227 0.000 0.858 189 N CB -0.145 38.428 38.487 0.143 0.000 0.989 189 N HN 0.310 nan 8.380 nan 0.000 0.426 190 A N -0.122 122.752 122.820 0.090 0.000 1.897 190 A HA -0.129 4.191 4.320 0.000 0.000 0.215 190 A C 2.112 179.701 177.584 0.008 0.000 1.181 190 A CA 1.068 53.197 52.037 0.153 0.000 0.620 190 A CB -1.154 18.051 19.000 0.342 0.000 0.821 190 A HN 0.527 nan 8.150 nan 0.000 0.443 191 W N -0.225 120.905 121.300 -0.284 0.000 2.325 191 W HA -0.247 4.413 4.660 -0.000 0.000 0.299 191 W C 1.654 177.984 176.519 -0.315 0.000 1.215 191 W CA 1.774 58.897 57.345 -0.371 0.000 1.244 191 W CB -0.609 28.448 29.460 -0.671 0.000 1.140 191 W HN 0.452 nan 8.180 nan 0.000 0.523 192 W N 0.832 121.869 121.300 -0.439 0.000 2.364 192 W HA -0.220 4.440 4.660 -0.000 0.000 0.281 192 W C 2.086 178.305 176.519 -0.500 0.000 1.219 192 W CA 1.132 58.128 57.345 -0.582 0.000 1.220 192 W CB -0.742 28.586 29.460 -0.220 0.000 1.127 192 W HN -0.138 nan 8.180 nan 0.000 0.556 193 N N -0.027 118.476 118.700 -0.328 0.000 2.494 193 N HA -0.073 4.667 4.740 0.000 0.000 0.182 193 N C 1.314 176.529 175.510 -0.493 0.000 1.076 193 N CA 1.533 54.284 53.050 -0.498 0.000 0.908 193 N CB 0.027 37.856 38.487 -1.096 0.000 0.967 193 N HN 0.230 nan 8.380 nan 0.000 0.449 194 V N -2.986 116.638 119.914 -0.484 0.000 3.380 194 V HA 0.298 4.418 4.120 0.000 0.000 0.307 194 V C 0.624 176.465 176.094 -0.423 0.000 1.434 194 V CA -0.377 61.719 62.300 -0.340 0.000 1.075 194 V CB -0.037 31.679 31.823 -0.178 0.000 0.954 194 V HN -0.275 nan 8.190 nan 0.000 0.444 195 V N 3.134 122.656 119.914 -0.654 0.000 2.585 195 V HA 0.160 4.280 4.120 0.000 0.000 0.296 195 V C 0.645 176.355 176.094 -0.640 0.000 1.035 195 V CA 0.497 62.297 62.300 -0.833 0.000 1.084 195 V CB 0.752 31.811 31.823 -1.273 0.000 0.953 195 V HN 0.639 nan 8.190 nan 0.000 0.483 196 N N 4.279 122.689 118.700 -0.483 0.000 2.645 196 N HA 0.151 4.891 4.740 0.000 0.000 0.233 196 N C 0.487 175.836 175.510 -0.267 0.000 1.058 196 N CA -0.266 52.624 53.050 -0.267 0.000 0.942 196 N CB 0.200 38.623 38.487 -0.108 0.000 1.210 196 N HN 0.685 nan 8.380 nan 0.000 0.512 197 W N 1.405 122.661 121.300 -0.074 0.000 2.465 197 W HA -0.040 4.620 4.660 -0.000 0.000 0.268 197 W C 1.624 178.107 176.519 -0.061 0.000 1.242 197 W CA -0.035 57.261 57.345 -0.081 0.000 1.248 197 W CB 0.360 29.742 29.460 -0.130 0.000 1.118 197 W HN 0.454 nan 8.180 nan 0.000 0.587 198 D N 0.156 120.640 120.400 0.139 0.000 2.117 198 D HA -0.196 4.444 4.640 0.000 0.000 0.198 198 D C 1.426 177.764 176.300 0.063 0.000 0.982 198 D CA 1.867 55.916 54.000 0.082 0.000 0.828 198 D CB -0.380 40.451 40.800 0.051 0.000 0.967 198 D HN 0.227 nan 8.370 nan 0.000 0.464 199 D N 0.713 121.138 120.400 0.042 0.000 2.097 199 D HA -0.128 4.512 4.640 0.000 0.000 0.195 199 D C 2.024 178.354 176.300 0.050 0.000 0.989 199 D CA 1.649 55.671 54.000 0.037 0.000 0.827 199 D CB 0.044 40.857 40.800 0.020 0.000 0.966 199 D HN 0.076 nan 8.370 nan 0.000 0.456 200 A N 0.156 123.007 122.820 0.051 0.000 1.877 200 A HA -0.200 4.120 4.320 0.000 0.000 0.216 200 A C 2.186 179.836 177.584 0.110 0.000 1.186 200 A CA 2.041 54.132 52.037 0.089 0.000 0.620 200 A CB -0.932 18.145 19.000 0.129 0.000 0.822 200 A HN 0.359 nan 8.150 nan 0.000 0.443 201 E N 0.076 120.344 120.200 0.113 0.000 2.110 201 E HA -0.170 4.180 4.350 0.000 0.000 0.193 201 E C 1.911 178.537 176.600 0.043 0.000 0.988 201 E CA 1.794 58.232 56.400 0.064 0.000 0.804 201 E CB -0.228 29.499 29.700 0.045 0.000 0.745 201 E HN 0.592 nan 8.360 nan 0.000 0.458 202 K N -0.230 120.199 120.400 0.049 0.000 2.057 202 K HA -0.065 4.255 4.320 0.000 0.000 0.207 202 K C 2.297 178.933 176.600 0.059 0.000 1.049 202 K CA 1.421 57.731 56.287 0.038 0.000 0.931 202 K CB -0.010 32.512 32.500 0.037 0.000 0.714 202 K HN 0.066 nan 8.250 nan 0.000 0.440 203 R N 0.259 120.817 120.500 0.097 0.000 2.081 203 R HA -0.136 4.204 4.340 0.000 0.000 0.235 203 R C 2.340 178.789 176.300 0.249 0.000 1.131 203 R CA 1.116 57.324 56.100 0.181 0.000 0.960 203 R CB -0.465 29.935 30.300 0.166 0.000 0.856 203 R HN 0.128 nan 8.270 nan 0.000 0.436 204 L N 1.358 122.659 121.223 0.130 0.000 2.017 204 L HA -0.169 4.171 4.340 0.000 0.000 0.208 204 L C 2.186 179.069 176.870 0.021 0.000 1.073 204 L CA 1.787 56.653 54.840 0.042 0.000 0.745 204 L CB -0.413 41.600 42.059 -0.076 0.000 0.894 204 L HN 0.078 nan 8.230 nan 0.000 0.432 205 Q N -0.031 119.769 119.800 -0.000 0.000 2.234 205 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 205 Q C 2.277 178.245 176.000 -0.053 0.000 0.980 205 Q CA 1.464 57.249 55.803 -0.029 0.000 0.869 205 Q CB -0.280 28.442 28.738 -0.026 0.000 0.912 205 Q HN 0.565 nan 8.270 nan 0.000 0.436 206 K N -0.575 119.775 120.400 -0.083 0.000 2.211 206 K HA -0.136 4.184 4.320 0.000 0.000 0.203 206 K C 0.843 177.112 176.600 -0.552 0.000 1.050 206 K CA 0.987 57.071 56.287 -0.338 0.000 0.945 206 K CB 0.158 32.366 32.500 -0.488 0.000 0.732 206 K HN 0.228 nan 8.250 nan 0.000 0.451 207 Y N -0.563 119.761 120.300 0.040 0.000 2.500 207 Y HA 0.230 4.780 4.550 -0.000 0.000 0.246 207 Y C 0.151 176.125 175.900 0.124 0.000 1.146 207 Y CA -0.543 57.626 58.100 0.115 0.000 1.230 207 Y CB 0.447 39.053 38.460 0.243 0.000 1.214 207 Y HN -0.175 nan 8.280 nan 0.000 0.526 208 L N 2.257 123.543 121.223 0.106 0.000 2.462 208 L HA 0.023 4.363 4.340 0.000 0.000 0.272 208 L C 0.124 177.044 176.870 0.083 0.000 1.166 208 L CA 0.220 55.099 54.840 0.065 0.000 0.880 208 L CB 0.221 42.261 42.059 -0.030 0.000 1.142 208 L HN 0.457 nan 8.230 nan 0.000 0.473 209 N N 2.583 121.354 118.700 0.119 0.000 2.740 209 N HA -0.193 4.547 4.740 0.000 0.000 0.248 209 N C -0.651 174.903 175.510 0.074 0.000 1.062 209 N CA 1.095 54.197 53.050 0.087 0.000 0.704 209 N CB -0.720 37.798 38.487 0.051 0.000 0.968 209 N HN 0.649 nan 8.380 nan 0.000 0.547 210 K N 0.000 120.462 120.400 0.103 0.000 2.780 210 K HA 0.000 4.320 4.320 0.000 0.000 0.191 210 K CA 0.000 56.334 56.287 0.078 0.000 0.838 210 K CB 0.000 32.525 32.500 0.042 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543