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 3fe2_1_A DATA FIRST_RESID 71 DATA SEQUENCE QEVETYRRSK EITVRGHNCP KPVLNFYEAN FPANVMDVIA RQNFTEPTAI DATA SEQUENCE QAQGWPVALS GLDMVGVAQT GSGKTLSYLL PAIVHINHQP FLERGDGPIC DATA SEQUENCE LVLAPTRELA QQVQQVAAEY CRACRLKSTC IYGGAPKGPQ IRDLERGVEI DATA SEQUENCE CIATPGRLID FLECGKTNLR RTTYLVLDEA DRMLDMGFEP QIRKIVDQIR DATA SEQUENCE PDRQTLMWSA TWPKEVRQLA EDFLKDYIHI NIGA 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 71 Q HA 0.000 nan 4.340 nan 0.000 0.214 71 Q C 0.000 176.013 176.000 0.022 0.000 1.003 71 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 71 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 72 E N 0.918 121.131 120.200 0.021 0.000 2.187 72 E HA -0.200 4.157 4.350 0.012 0.000 0.199 72 E C 1.302 177.936 176.600 0.056 0.000 1.004 72 E CA 1.985 58.404 56.400 0.032 0.000 0.813 72 E CB 0.176 29.886 29.700 0.017 0.000 0.736 72 E HN 0.541 nan 8.360 nan 0.000 0.468 73 V N 0.554 120.495 119.914 0.046 0.000 2.231 73 V HA -0.321 3.807 4.120 0.012 0.000 0.248 73 V C 2.374 178.525 176.094 0.094 0.000 1.054 73 V CA 2.409 64.751 62.300 0.071 0.000 1.015 73 V CB -0.649 31.199 31.823 0.041 0.000 0.638 73 V HN 0.387 nan 8.190 nan 0.000 0.444 74 E N -0.256 119.974 120.200 0.051 0.000 2.160 74 E HA -0.222 4.136 4.350 0.012 0.000 0.195 74 E C 2.194 178.811 176.600 0.028 0.000 0.991 74 E CA 1.773 58.191 56.400 0.030 0.000 0.810 74 E CB -0.103 29.604 29.700 0.012 0.000 0.742 74 E HN 0.746 nan 8.360 nan 0.000 0.466 75 T N -0.123 114.458 114.554 0.044 0.000 2.684 75 T HA -0.221 4.137 4.350 0.012 0.000 0.267 75 T C 1.532 176.262 174.700 0.050 0.000 1.036 75 T CA 1.564 63.688 62.100 0.040 0.000 1.148 75 T CB -0.583 68.315 68.868 0.050 0.000 0.863 75 T HN 0.370 nan 8.240 nan 0.000 0.436 76 Y N 1.915 122.203 120.300 -0.019 0.000 2.163 76 Y HA -0.068 4.489 4.550 0.012 0.000 0.288 76 Y C 2.690 178.571 175.900 -0.032 0.000 1.136 76 Y CA 1.153 59.239 58.100 -0.024 0.000 1.147 76 Y CB -0.100 38.347 38.460 -0.023 0.000 0.987 76 Y HN -0.040 nan 8.280 nan 0.000 0.509 77 R N -0.206 120.287 120.500 -0.011 0.000 2.080 77 R HA -0.231 4.116 4.340 0.012 0.000 0.236 77 R C 2.411 178.617 176.300 -0.156 0.000 1.137 77 R CA 1.925 57.965 56.100 -0.100 0.000 0.943 77 R CB -0.381 29.916 30.300 -0.006 0.000 0.846 77 R HN 0.204 nan 8.270 nan 0.000 0.431 78 R N 0.286 120.728 120.500 -0.097 0.000 2.091 78 R HA -0.141 4.206 4.340 0.012 0.000 0.238 78 R C 2.431 178.660 176.300 -0.119 0.000 1.136 78 R CA 1.917 57.964 56.100 -0.087 0.000 0.959 78 R CB -0.514 29.756 30.300 -0.051 0.000 0.856 78 R HN 0.113 nan 8.270 nan 0.000 0.437 79 S N -0.010 115.597 115.700 -0.155 0.000 2.353 79 S HA -0.118 4.359 4.470 0.012 0.000 0.222 79 S C 1.395 175.862 174.600 -0.221 0.000 1.035 79 S CA 1.276 59.371 58.200 -0.174 0.000 1.025 79 S CB -0.071 63.013 63.200 -0.193 0.000 0.902 79 S HN 0.229 nan 8.310 nan 0.000 0.440 80 K N 1.014 121.204 120.400 -0.351 0.000 2.487 80 K HA 0.106 4.434 4.320 0.012 0.000 0.192 80 K C -0.070 176.405 176.600 -0.208 0.000 1.027 80 K CA 0.327 56.416 56.287 -0.330 0.000 1.054 80 K CB -0.299 31.880 32.500 -0.536 0.000 0.824 80 K HN 0.600 nan 8.250 nan 0.000 0.510 81 E N 0.645 120.745 120.200 -0.168 0.000 2.389 81 E HA -0.202 4.156 4.350 0.012 0.000 0.243 81 E C -0.632 175.895 176.600 -0.122 0.000 1.154 81 E CA 0.284 56.612 56.400 -0.120 0.000 0.723 81 E CB -1.890 27.753 29.700 -0.094 0.000 1.261 81 E HN 0.355 nan 8.360 nan 0.000 0.390 82 I N 1.119 121.608 120.570 -0.134 0.000 2.315 82 I HA 0.189 4.366 4.170 0.012 0.000 0.291 82 I C 0.537 176.591 176.117 -0.106 0.000 1.006 82 I CA -0.297 60.931 61.300 -0.119 0.000 1.265 82 I CB 1.420 39.359 38.000 -0.101 0.000 1.387 82 I HN -0.111 nan 8.210 nan 0.000 0.475 83 T N 5.799 120.276 114.554 -0.128 0.000 2.779 83 T HA 0.490 4.848 4.350 0.012 0.000 0.280 83 T C -0.182 174.418 174.700 -0.166 0.000 0.987 83 T CA -0.464 61.560 62.100 -0.127 0.000 0.966 83 T CB 2.051 70.844 68.868 -0.124 0.000 0.933 83 T HN 0.181 nan 8.240 nan 0.000 0.442 84 V N 4.216 124.057 119.914 -0.122 0.000 2.581 84 V HA 0.657 4.785 4.120 0.012 0.000 0.303 84 V C -0.155 175.878 176.094 -0.102 0.000 1.041 84 V CA -0.854 61.372 62.300 -0.123 0.000 0.907 84 V CB 1.898 33.675 31.823 -0.077 0.000 0.994 84 V HN 0.683 nan 8.190 nan 0.000 0.442 85 R N 2.017 122.460 120.500 -0.096 0.000 2.673 85 R HA 0.774 5.122 4.340 0.012 0.000 0.281 85 R C -0.086 176.136 176.300 -0.130 0.000 0.991 85 R CA 0.069 56.117 56.100 -0.086 0.000 0.896 85 R CB 2.020 32.311 30.300 -0.016 0.000 1.201 85 R HN 1.119 nan 8.270 nan 0.000 0.457 86 G N 1.400 110.079 108.800 -0.201 0.000 2.353 86 G HA2 -0.099 3.868 3.960 0.012 0.000 0.615 86 G HA3 -0.099 3.868 3.960 0.012 0.000 0.615 86 G C -1.475 173.275 174.900 -0.250 0.000 1.280 86 G CA -0.960 43.976 45.100 -0.274 0.000 1.000 86 G HN 0.558 nan 8.290 nan 0.000 0.516 87 H N 1.522 120.548 119.070 -0.074 0.000 2.620 87 H HA 0.321 4.884 4.556 0.012 0.000 0.313 87 H C 0.815 176.127 175.328 -0.027 0.000 1.075 87 H CA 0.391 56.412 56.048 -0.044 0.000 1.397 87 H CB 0.846 30.584 29.762 -0.040 0.000 1.446 87 H HN 0.599 nan 8.280 nan 0.000 0.493 88 N N 0.909 119.669 118.700 0.100 0.000 2.727 88 N HA -0.207 4.541 4.740 0.012 0.000 0.251 88 N C -0.115 175.419 175.510 0.040 0.000 1.040 88 N CA 0.338 53.425 53.050 0.061 0.000 0.712 88 N CB -1.652 36.872 38.487 0.061 0.000 0.912 88 N HN 0.540 nan 8.380 nan 0.000 0.545 89 C N 1.883 121.196 119.300 0.021 0.000 2.633 89 C HA 0.207 4.675 4.460 0.012 0.000 0.415 89 C C -0.981 174.023 174.990 0.022 0.000 1.393 89 C CA -1.118 57.910 59.018 0.017 0.000 1.700 89 C CB -0.440 27.299 27.740 -0.002 0.000 2.541 89 C HN 0.377 nan 8.230 nan 0.000 0.603 90 P HA 0.141 nan 4.420 nan 0.000 0.270 90 P C -0.683 176.631 177.300 0.024 0.000 1.223 90 P CA 0.029 63.146 63.100 0.029 0.000 0.785 90 P CB 0.417 32.139 31.700 0.037 0.000 0.923 91 K N 1.799 122.208 120.400 0.016 0.000 2.414 91 K HA 0.129 4.456 4.320 0.012 0.000 0.272 91 K C -1.859 174.746 176.600 0.008 0.000 0.993 91 K CA -1.078 55.215 56.287 0.009 0.000 0.964 91 K CB -0.642 31.856 32.500 -0.005 0.000 0.925 91 K HN 0.448 nan 8.250 nan 0.000 0.487 92 P HA -0.003 nan 4.420 nan 0.000 0.275 92 P C -0.335 176.918 177.300 -0.078 0.000 1.228 92 P CA -0.419 62.677 63.100 -0.007 0.000 0.786 92 P CB 0.720 32.442 31.700 0.037 0.000 0.927 93 V N 1.567 121.456 119.914 -0.042 0.000 2.488 93 V HA 0.074 4.201 4.120 0.012 0.000 0.277 93 V C 1.222 177.212 176.094 -0.174 0.000 1.046 93 V CA -0.204 62.062 62.300 -0.058 0.000 0.986 93 V CB 0.225 32.077 31.823 0.047 0.000 0.989 93 V HN 0.225 nan 8.190 nan 0.000 0.475 94 L N 4.001 125.091 121.223 -0.222 0.000 2.478 94 L HA 0.256 4.603 4.340 0.012 0.000 0.223 94 L C 0.771 177.549 176.870 -0.155 0.000 1.140 94 L CA 0.743 55.385 54.840 -0.329 0.000 0.842 94 L CB -2.298 39.589 42.059 -0.287 0.000 0.953 94 L HN 1.155 nan 8.230 nan 0.000 0.452 95 N N -4.440 114.231 118.700 -0.049 0.000 2.927 95 N HA 0.159 4.906 4.740 0.012 0.000 0.248 95 N C 0.146 175.699 175.510 0.072 0.000 1.443 95 N CA -0.687 52.384 53.050 0.035 0.000 0.870 95 N CB -0.142 38.500 38.487 0.258 0.000 1.444 95 N HN -0.278 nan 8.380 nan 0.000 0.519 96 F N -0.693 119.348 119.950 0.151 0.000 2.216 96 F HA 0.000 4.535 4.527 0.012 0.000 0.300 96 F C 1.261 176.945 175.800 -0.192 0.000 1.085 96 F CA 1.168 59.139 58.000 -0.049 0.000 1.326 96 F CB -0.514 38.318 39.000 -0.280 0.000 1.027 96 F HN 0.499 nan 8.300 nan 0.000 0.497 97 Y N -0.882 119.540 120.300 0.204 0.000 2.395 97 Y HA -0.082 4.476 4.550 0.013 0.000 0.293 97 Y C 2.329 178.231 175.900 0.003 0.000 1.123 97 Y CA 0.867 59.026 58.100 0.099 0.000 1.227 97 Y CB -0.628 37.886 38.460 0.089 0.000 1.012 97 Y HN 0.090 nan 8.280 nan 0.000 0.552 98 E N 0.444 120.726 120.200 0.138 0.000 2.158 98 E HA -0.096 4.262 4.350 0.012 0.000 0.191 98 E C 2.312 178.855 176.600 -0.094 0.000 0.982 98 E CA 0.687 57.105 56.400 0.029 0.000 0.823 98 E CB -0.098 29.621 29.700 0.031 0.000 0.766 98 E HN 0.406 nan 8.360 nan 0.000 0.468 99 A N 1.387 124.079 122.820 -0.214 0.000 2.024 99 A HA -0.225 4.103 4.320 0.012 0.000 0.220 99 A C 1.204 178.431 177.584 -0.595 0.000 1.164 99 A CA 1.311 53.005 52.037 -0.572 0.000 0.643 99 A CB -0.505 17.759 19.000 -1.226 0.000 0.806 99 A HN 0.501 nan 8.150 nan 0.000 0.451 100 N N -2.519 115.978 118.700 -0.338 0.000 2.735 100 N HA -0.167 4.581 4.740 0.012 0.000 0.248 100 N C -0.701 174.707 175.510 -0.170 0.000 1.083 100 N CA 0.540 53.483 53.050 -0.178 0.000 0.703 100 N CB -2.171 36.253 38.487 -0.106 0.000 1.005 100 N HN 0.271 nan 8.380 nan 0.000 0.550 101 F N 0.111 119.994 119.950 -0.112 0.000 2.490 101 F HA 0.310 4.845 4.527 0.013 0.000 0.336 101 F C -0.910 174.849 175.800 -0.068 0.000 1.178 101 F CA -1.443 56.476 58.000 -0.134 0.000 1.301 101 F CB -0.411 38.458 39.000 -0.218 0.000 1.175 101 F HN 0.071 nan 8.300 nan 0.000 0.593 102 P HA 0.163 nan 4.420 nan 0.000 0.272 102 P C 0.008 177.350 177.300 0.069 0.000 1.240 102 P CA -0.017 63.139 63.100 0.093 0.000 0.791 102 P CB 0.580 32.325 31.700 0.076 0.000 0.978 103 A N 2.009 124.858 122.820 0.047 0.000 1.884 103 A HA -0.288 4.039 4.320 0.012 0.000 0.219 103 A C 1.933 179.527 177.584 0.017 0.000 1.197 103 A CA 2.162 54.217 52.037 0.030 0.000 0.637 103 A CB -1.528 17.486 19.000 0.023 0.000 0.827 103 A HN 0.563 nan 8.150 nan 0.000 0.450 104 N N -0.035 118.675 118.700 0.016 0.000 2.149 104 N HA -0.127 4.621 4.740 0.012 0.000 0.188 104 N C 1.673 177.192 175.510 0.015 0.000 1.019 104 N CA 1.619 54.672 53.050 0.006 0.000 0.857 104 N CB -0.652 37.840 38.487 0.010 0.000 0.997 104 N HN 0.301 nan 8.380 nan 0.000 0.426 105 V N 1.375 121.312 119.914 0.038 0.000 2.358 105 V HA -0.157 3.970 4.120 0.012 0.000 0.246 105 V C 2.361 178.483 176.094 0.046 0.000 1.047 105 V CA 1.122 63.469 62.300 0.078 0.000 1.035 105 V CB -0.340 31.438 31.823 -0.075 0.000 0.658 105 V HN 0.225 nan 8.190 nan 0.000 0.452 106 M N -0.592 119.015 119.600 0.012 0.000 2.159 106 M HA -0.173 4.314 4.480 0.012 0.000 0.263 106 M C 2.025 178.285 176.300 -0.066 0.000 1.063 106 M CA 1.518 56.800 55.300 -0.030 0.000 1.110 106 M CB -1.398 31.194 32.600 -0.012 0.000 1.374 106 M HN 0.406 nan 8.290 nan 0.000 0.411 107 D N 0.079 120.447 120.400 -0.053 0.000 2.116 107 D HA -0.148 4.499 4.640 0.012 0.000 0.193 107 D C 2.064 178.282 176.300 -0.137 0.000 0.998 107 D CA 1.515 55.466 54.000 -0.082 0.000 0.836 107 D CB 0.230 40.988 40.800 -0.069 0.000 0.951 107 D HN 0.191 nan 8.370 nan 0.000 0.449 108 V N 1.473 121.287 119.914 -0.166 0.000 2.379 108 V HA -0.178 3.949 4.120 0.012 0.000 0.245 108 V C 2.525 178.454 176.094 -0.274 0.000 1.044 108 V CA 0.801 62.909 62.300 -0.320 0.000 1.036 108 V CB -0.230 31.185 31.823 -0.681 0.000 0.664 108 V HN 0.206 nan 8.190 nan 0.000 0.453 109 I N 0.748 121.246 120.570 -0.121 0.000 2.264 109 I HA -0.270 3.907 4.170 0.012 0.000 0.248 109 I C 2.670 178.582 176.117 -0.341 0.000 1.111 109 I CA 1.562 62.754 61.300 -0.179 0.000 1.382 109 I CB -0.577 37.298 38.000 -0.208 0.000 1.060 109 I HN 0.321 nan 8.210 nan 0.000 0.418 110 A N 0.884 123.545 122.820 -0.264 0.000 1.933 110 A HA -0.185 4.143 4.320 0.012 0.000 0.218 110 A C 2.303 179.744 177.584 -0.237 0.000 1.175 110 A CA 1.298 53.197 52.037 -0.230 0.000 0.628 110 A CB -0.531 18.385 19.000 -0.141 0.000 0.814 110 A HN 0.354 nan 8.150 nan 0.000 0.444 111 R N -0.478 119.875 120.500 -0.245 0.000 2.280 111 R HA -0.038 4.310 4.340 0.012 0.000 0.207 111 R C 1.257 177.371 176.300 -0.309 0.000 1.043 111 R CA 0.862 56.822 56.100 -0.235 0.000 1.006 111 R CB -0.012 30.160 30.300 -0.214 0.000 0.885 111 R HN 0.527 nan 8.270 nan 0.000 0.467 112 Q N 0.153 119.660 119.800 -0.488 0.000 2.392 112 Q HA 0.059 4.406 4.340 0.012 0.000 0.203 112 Q C -0.067 175.488 176.000 -0.740 0.000 0.917 112 Q CA 0.067 55.420 55.803 -0.751 0.000 0.939 112 Q CB 0.150 28.057 28.738 -1.385 0.000 1.063 112 Q HN 0.196 nan 8.270 nan 0.000 0.516 113 N N 0.738 119.164 118.700 -0.455 0.000 2.727 113 N HA -0.172 4.575 4.740 0.012 0.000 0.249 113 N C -1.134 174.336 175.510 -0.066 0.000 1.048 113 N CA 0.644 53.571 53.050 -0.205 0.000 0.714 113 N CB -1.584 36.841 38.487 -0.104 0.000 0.959 113 N HN 0.140 nan 8.380 nan 0.000 0.544 114 F N 0.198 120.166 119.950 0.029 0.000 2.429 114 F HA 0.193 4.727 4.527 0.012 0.000 0.348 114 F C 2.330 178.262 175.800 0.220 0.000 1.109 114 F CA -0.405 57.681 58.000 0.143 0.000 1.232 114 F CB 0.550 39.698 39.000 0.247 0.000 1.157 114 F HN 0.048 nan 8.300 nan 0.000 0.564 115 T N -1.696 113.126 114.554 0.445 0.000 3.035 115 T HA 0.121 4.479 4.350 0.012 0.000 0.259 115 T C 0.315 175.288 174.700 0.455 0.000 1.078 115 T CA 0.683 62.997 62.100 0.358 0.000 1.132 115 T CB -0.003 69.000 68.868 0.226 0.000 0.900 115 T HN 0.641 nan 8.240 nan 0.000 0.480 116 E N 0.412 120.891 120.200 0.464 0.000 2.407 116 E HA 0.447 4.804 4.350 0.012 0.000 0.279 116 E C -3.146 173.347 176.600 -0.178 0.000 1.012 116 E CA -2.377 54.092 56.400 0.115 0.000 0.800 116 E CB 1.965 31.713 29.700 0.080 0.000 1.276 116 E HN 0.016 nan 8.360 nan 0.000 0.452 117 P HA 0.091 nan 4.420 nan 0.000 0.276 117 P C -0.589 176.556 177.300 -0.258 0.000 1.230 117 P CA -0.170 62.632 63.100 -0.496 0.000 0.776 117 P CB 0.707 32.112 31.700 -0.492 0.000 0.888 118 T N -0.457 113.931 114.554 -0.277 0.000 2.802 118 T HA 0.282 4.640 4.350 0.012 0.000 0.305 118 T C 1.472 176.051 174.700 -0.201 0.000 1.053 118 T CA -0.016 61.957 62.100 -0.212 0.000 1.058 118 T CB 0.508 69.237 68.868 -0.231 0.000 0.988 118 T HN 0.329 nan 8.240 nan 0.000 0.539 119 A N 1.817 124.556 122.820 -0.135 0.000 1.917 119 A HA -0.056 4.272 4.320 0.012 0.000 0.219 119 A C 2.241 179.761 177.584 -0.106 0.000 1.182 119 A CA 1.957 53.934 52.037 -0.099 0.000 0.633 119 A CB -1.121 17.804 19.000 -0.126 0.000 0.819 119 A HN 0.986 nan 8.150 nan 0.000 0.448 120 I N -2.377 118.112 120.570 -0.136 0.000 2.500 120 I HA -0.160 4.017 4.170 0.012 0.000 0.252 120 I C 2.283 178.255 176.117 -0.243 0.000 1.142 120 I CA 1.354 62.592 61.300 -0.104 0.000 1.451 120 I CB -0.650 37.355 38.000 0.009 0.000 1.093 120 I HN 0.242 nan 8.210 nan 0.000 0.430 121 Q N 1.707 121.195 119.800 -0.520 0.000 2.084 121 Q HA -0.132 4.215 4.340 0.012 0.000 0.202 121 Q C 2.572 178.088 176.000 -0.806 0.000 0.978 121 Q CA 1.798 56.877 55.803 -1.207 0.000 0.844 121 Q CB -0.338 27.424 28.738 -1.626 0.000 0.898 121 Q HN 0.698 nan 8.270 nan 0.000 0.426 122 A N 0.670 123.259 122.820 -0.385 0.000 1.858 122 A HA -0.269 4.059 4.320 0.012 0.000 0.216 122 A C 2.039 179.621 177.584 -0.003 0.000 1.190 122 A CA 1.855 53.827 52.037 -0.110 0.000 0.617 122 A CB -0.486 18.548 19.000 0.056 0.000 0.827 122 A HN 0.249 nan 8.150 nan 0.000 0.443 123 Q N -0.686 119.116 119.800 0.002 0.000 2.250 123 Q HA 0.135 4.483 4.340 0.012 0.000 0.200 123 Q C 1.894 177.933 176.000 0.065 0.000 0.941 123 Q CA 1.578 57.405 55.803 0.040 0.000 0.872 123 Q CB -0.709 28.043 28.738 0.023 0.000 0.965 123 Q HN 0.477 nan 8.270 nan 0.000 0.480 124 G N -0.419 108.414 108.800 0.056 0.000 2.404 124 G HA2 -0.215 3.752 3.960 0.012 0.000 0.215 124 G HA3 -0.215 3.752 3.960 0.012 0.000 0.215 124 G C 0.890 175.975 174.900 0.307 0.000 1.174 124 G CA 0.600 45.801 45.100 0.168 0.000 0.780 124 G HN 0.311 nan 8.290 nan 0.000 0.537 125 W N 1.968 123.385 121.300 0.195 0.000 2.301 125 W HA -0.056 4.611 4.660 0.012 0.000 0.325 125 W C 0.141 176.736 176.519 0.126 0.000 1.250 125 W CA 1.849 59.313 57.345 0.198 0.000 1.261 125 W CB -1.941 27.630 29.460 0.185 0.000 1.157 125 W HN 0.267 nan 8.180 nan 0.000 0.473 126 P HA -0.126 nan 4.420 nan 0.000 0.218 126 P C 1.895 179.282 177.300 0.145 0.000 1.149 126 P CA 1.747 64.944 63.100 0.162 0.000 0.817 126 P CB -0.212 31.551 31.700 0.105 0.000 0.785 127 V N 1.169 121.176 119.914 0.155 0.000 2.255 127 V HA -0.257 3.870 4.120 0.012 0.000 0.247 127 V C 2.858 179.050 176.094 0.163 0.000 1.051 127 V CA 2.493 64.871 62.300 0.128 0.000 1.018 127 V CB -1.781 30.102 31.823 0.100 0.000 0.641 127 V HN 0.113 nan 8.190 nan 0.000 0.445 128 A N -0.295 122.671 122.820 0.243 0.000 1.883 128 A HA -0.183 4.145 4.320 0.012 0.000 0.217 128 A C 2.195 179.938 177.584 0.266 0.000 1.186 128 A CA 1.973 54.187 52.037 0.295 0.000 0.624 128 A CB -0.661 18.611 19.000 0.454 0.000 0.822 128 A HN 0.511 nan 8.150 nan 0.000 0.444 129 L N -0.338 121.023 121.223 0.230 0.000 2.265 129 L HA -0.122 4.226 4.340 0.012 0.000 0.215 129 L C 2.548 179.476 176.870 0.096 0.000 1.117 129 L CA 1.140 56.065 54.840 0.142 0.000 0.782 129 L CB -0.233 41.868 42.059 0.071 0.000 0.914 129 L HN 0.289 nan 8.230 nan 0.000 0.441 130 S N -0.613 115.149 115.700 0.103 0.000 2.481 130 S HA 0.028 4.506 4.470 0.012 0.000 0.231 130 S C 1.585 176.240 174.600 0.092 0.000 0.996 130 S CA 0.930 59.177 58.200 0.079 0.000 0.942 130 S CB 0.121 63.364 63.200 0.072 0.000 0.768 130 S HN 0.691 nan 8.310 nan 0.000 0.520 131 G N 0.214 109.090 108.800 0.127 0.000 2.176 131 G HA2 -0.180 3.788 3.960 0.012 0.000 0.232 131 G HA3 -0.180 3.788 3.960 0.012 0.000 0.232 131 G C -0.165 174.798 174.900 0.105 0.000 0.986 131 G CA -0.307 44.876 45.100 0.139 0.000 0.643 131 G HN 0.296 nan 8.290 nan 0.000 0.522 132 L N 1.642 122.919 121.223 0.091 0.000 2.452 132 L HA 0.501 4.849 4.340 0.012 0.000 0.267 132 L C 0.522 177.422 176.870 0.050 0.000 1.188 132 L CA -0.570 54.312 54.840 0.071 0.000 0.821 132 L CB 0.424 42.525 42.059 0.070 0.000 1.102 132 L HN 0.086 nan 8.230 nan 0.000 0.470 133 D N 2.131 122.560 120.400 0.049 0.000 2.339 133 D HA 0.625 5.273 4.640 0.012 0.000 0.245 133 D C 0.147 176.467 176.300 0.033 0.000 1.115 133 D CA 0.174 54.188 54.000 0.022 0.000 0.917 133 D CB 0.972 41.806 40.800 0.056 0.000 1.192 133 D HN 0.482 nan 8.370 nan 0.000 0.428 134 M N -1.820 117.744 119.600 -0.061 0.000 2.732 134 M HA 0.573 5.061 4.480 0.012 0.000 0.272 134 M C -1.976 174.147 176.300 -0.294 0.000 1.203 134 M CA -1.001 54.240 55.300 -0.099 0.000 0.841 134 M CB 1.774 34.292 32.600 -0.137 0.000 1.685 134 M HN -0.043 nan 8.290 nan 0.000 0.492 135 V N 1.089 120.841 119.914 -0.270 0.000 2.483 135 V HA 0.828 4.956 4.120 0.012 0.000 0.297 135 V C 0.080 175.922 176.094 -0.420 0.000 1.027 135 V CA -0.416 61.657 62.300 -0.378 0.000 0.855 135 V CB 1.567 33.254 31.823 -0.228 0.000 0.995 135 V HN 1.007 nan 8.190 nan 0.000 0.424 136 G N 3.241 111.668 108.800 -0.622 0.000 2.384 136 G HA2 0.576 4.543 3.960 0.012 0.000 0.316 136 G HA3 0.576 4.543 3.960 0.012 0.000 0.316 136 G C -0.894 173.962 174.900 -0.074 0.000 1.160 136 G CA -0.401 44.486 45.100 -0.355 0.000 0.936 136 G HN 0.548 nan 8.290 nan 0.000 0.455 137 V N 1.845 121.699 119.914 -0.101 0.000 2.334 137 V HA 0.777 4.905 4.120 0.012 0.000 0.281 137 V C 0.293 176.388 176.094 0.002 0.000 1.016 137 V CA -0.370 61.922 62.300 -0.013 0.000 0.832 137 V CB 0.610 32.405 31.823 -0.046 0.000 0.999 137 V HN 1.121 nan 8.190 nan 0.000 0.439 138 A N 3.931 126.789 122.820 0.064 0.000 2.574 138 A HA 0.635 4.963 4.320 0.012 0.000 0.297 138 A C -0.611 177.004 177.584 0.052 0.000 1.062 138 A CA -0.720 51.341 52.037 0.040 0.000 0.686 138 A CB 1.315 20.335 19.000 0.033 0.000 1.285 138 A HN 0.649 nan 8.150 nan 0.000 0.403 139 Q N 0.885 120.702 119.800 0.029 0.000 2.352 139 Q HA 0.062 4.410 4.340 0.012 0.000 0.326 139 Q C 0.030 176.047 176.000 0.028 0.000 1.135 139 Q CA 0.856 56.675 55.803 0.027 0.000 1.000 139 Q CB 0.210 28.954 28.738 0.010 0.000 1.237 139 Q HN 0.736 nan 8.270 nan 0.000 0.409 140 T N 1.546 116.119 114.554 0.031 0.000 2.891 140 T HA 0.142 4.500 4.350 0.012 0.000 0.296 140 T C 1.041 175.744 174.700 0.006 0.000 1.025 140 T CA 1.069 63.183 62.100 0.024 0.000 1.149 140 T CB 0.092 68.975 68.868 0.024 0.000 1.007 140 T HN 0.913 nan 8.240 nan 0.000 0.528 141 G N 2.357 111.154 108.800 -0.006 0.000 2.176 141 G HA2 -0.271 3.696 3.960 0.012 0.000 0.232 141 G HA3 -0.271 3.696 3.960 0.012 0.000 0.232 141 G C 0.906 175.779 174.900 -0.046 0.000 0.986 141 G CA 0.143 45.229 45.100 -0.023 0.000 0.643 141 G HN 0.697 nan 8.290 nan 0.000 0.522 142 S N 0.152 115.825 115.700 -0.045 0.000 2.593 142 S HA 0.425 4.902 4.470 0.012 0.000 0.217 142 S C 1.779 176.310 174.600 -0.115 0.000 0.966 142 S CA 1.090 59.249 58.200 -0.068 0.000 0.914 142 S CB 0.251 63.427 63.200 -0.040 0.000 0.776 142 S HN 2.186 nan 8.310 nan 0.000 0.523 143 G N 2.706 111.428 108.800 -0.130 0.000 2.248 143 G HA2 -0.262 3.706 3.960 0.012 0.000 0.252 143 G HA3 -0.262 3.706 3.960 0.012 0.000 0.252 143 G C 0.457 175.215 174.900 -0.236 0.000 1.085 143 G CA 0.304 45.289 45.100 -0.192 0.000 0.845 143 G HN 0.576 nan 8.290 nan 0.000 0.494 144 K N -0.809 119.460 120.400 -0.218 0.000 2.305 144 K HA 0.052 4.380 4.320 0.012 0.000 0.199 144 K C 2.294 178.520 176.600 -0.624 0.000 1.047 144 K CA 1.264 57.318 56.287 -0.388 0.000 0.976 144 K CB -0.196 32.167 32.500 -0.229 0.000 0.765 144 K HN 0.288 nan 8.250 nan 0.000 0.474 145 T N 2.358 116.627 114.554 -0.474 0.000 2.622 145 T HA -0.132 4.226 4.350 0.012 0.000 0.266 145 T C 1.703 175.882 174.700 -0.869 0.000 1.047 145 T CA 1.037 62.695 62.100 -0.737 0.000 1.159 145 T CB -0.247 68.403 68.868 -0.364 0.000 0.863 145 T HN -0.011 nan 8.240 nan 0.000 0.422 146 L N 1.472 122.435 121.223 -0.434 0.000 2.127 146 L HA -0.035 4.312 4.340 0.012 0.000 0.211 146 L C 2.689 179.538 176.870 -0.035 0.000 1.089 146 L CA 1.313 56.017 54.840 -0.228 0.000 0.757 146 L CB -1.322 40.741 42.059 0.007 0.000 0.899 146 L HN 0.211 nan 8.230 nan 0.000 0.434 147 S N -1.270 114.295 115.700 -0.226 0.000 2.399 147 S HA -0.212 4.265 4.470 0.012 0.000 0.231 147 S C 1.755 176.448 174.600 0.155 0.000 1.022 147 S CA 1.733 59.875 58.200 -0.097 0.000 0.983 147 S CB -0.355 62.630 63.200 -0.358 0.000 0.803 147 S HN 0.706 nan 8.310 nan 0.000 0.480 148 Y N -0.406 119.794 120.300 -0.166 0.000 2.522 148 Y HA 0.439 4.996 4.550 0.013 0.000 0.277 148 Y C 1.787 177.779 175.900 0.153 0.000 1.104 148 Y CA -0.283 57.902 58.100 0.142 0.000 1.260 148 Y CB -0.686 37.824 38.460 0.083 0.000 1.151 148 Y HN -0.010 nan 8.280 nan 0.000 0.539 149 L N 0.516 121.511 121.223 -0.380 0.000 1.989 149 L HA -0.215 4.133 4.340 0.012 0.000 0.211 149 L C 2.474 179.183 176.870 -0.269 0.000 1.071 149 L CA 1.718 56.384 54.840 -0.290 0.000 0.749 149 L CB -0.563 41.215 42.059 -0.469 0.000 0.890 149 L HN 0.341 nan 8.230 nan 0.000 0.431 150 L N -0.725 120.288 121.223 -0.351 0.000 2.027 150 L HA -0.140 4.207 4.340 0.012 0.000 0.206 150 L C -0.193 176.463 176.870 -0.357 0.000 1.074 150 L CA 1.209 55.677 54.840 -0.620 0.000 0.745 150 L CB -1.879 39.465 42.059 -1.191 0.000 0.898 150 L HN 0.230 nan 8.230 nan 0.000 0.433 151 P HA -0.156 nan 4.420 nan 0.000 0.219 151 P C 1.455 178.676 177.300 -0.131 0.000 1.146 151 P CA 1.580 64.753 63.100 0.121 0.000 0.808 151 P CB -0.022 31.895 31.700 0.363 0.000 0.779 152 A N -0.340 122.278 122.820 -0.335 0.000 1.908 152 A HA -0.204 4.123 4.320 0.012 0.000 0.218 152 A C 2.194 179.572 177.584 -0.343 0.000 1.181 152 A CA 1.540 53.115 52.037 -0.770 0.000 0.627 152 A CB -1.598 17.107 19.000 -0.492 0.000 0.818 152 A HN 0.137 nan 8.150 nan 0.000 0.445 153 I N -0.412 120.029 120.570 -0.215 0.000 2.179 153 I HA -0.217 3.960 4.170 0.012 0.000 0.242 153 I C 2.354 178.450 176.117 -0.036 0.000 1.088 153 I CA 1.241 62.469 61.300 -0.120 0.000 1.357 153 I CB -0.532 37.381 38.000 -0.146 0.000 1.051 153 I HN 0.165 nan 8.210 nan 0.000 0.409 154 V N 0.583 120.490 119.914 -0.013 0.000 2.255 154 V HA -0.364 3.763 4.120 0.012 0.000 0.247 154 V C 2.482 178.623 176.094 0.078 0.000 1.051 154 V CA 2.479 64.817 62.300 0.063 0.000 1.018 154 V CB -1.093 30.760 31.823 0.050 0.000 0.641 154 V HN 0.455 nan 8.190 nan 0.000 0.445 155 H N 0.127 119.136 119.070 -0.101 0.000 2.267 155 H HA -0.251 4.312 4.556 0.013 0.000 0.291 155 H C 2.080 177.418 175.328 0.017 0.000 1.094 155 H CA 2.747 58.754 56.048 -0.069 0.000 1.227 155 H CB -0.336 29.299 29.762 -0.211 0.000 1.351 155 H HN 0.367 nan 8.280 nan 0.000 0.483 156 I N 0.276 120.888 120.570 0.071 0.000 2.264 156 I HA -0.311 3.866 4.170 0.012 0.000 0.248 156 I C 1.866 178.005 176.117 0.035 0.000 1.111 156 I CA 1.315 62.636 61.300 0.036 0.000 1.382 156 I CB -0.311 37.697 38.000 0.013 0.000 1.060 156 I HN 0.400 nan 8.210 nan 0.000 0.418 157 N N -0.173 118.578 118.700 0.086 0.000 2.453 157 N HA -0.159 4.589 4.740 0.012 0.000 0.183 157 N C 1.259 176.781 175.510 0.021 0.000 1.041 157 N CA 1.148 54.248 53.050 0.084 0.000 0.900 157 N CB -0.254 38.310 38.487 0.127 0.000 0.961 157 N HN 0.487 nan 8.380 nan 0.000 0.443 158 H N -1.334 117.697 119.070 -0.065 0.000 2.755 158 H HA 0.320 4.884 4.556 0.012 0.000 0.273 158 H C -0.089 175.175 175.328 -0.107 0.000 1.055 158 H CA -0.114 55.888 56.048 -0.076 0.000 1.191 158 H CB 0.568 30.279 29.762 -0.086 0.000 1.536 158 H HN -0.011 nan 8.280 nan 0.000 0.529 159 Q N 0.623 120.407 119.800 -0.027 0.000 2.257 159 Q HA 0.360 4.707 4.340 0.012 0.000 0.262 159 Q C -2.277 173.728 176.000 0.008 0.000 0.997 159 Q CA -2.289 53.490 55.803 -0.040 0.000 0.873 159 Q CB 1.216 29.907 28.738 -0.079 0.000 1.312 159 Q HN 0.071 nan 8.270 nan 0.000 0.450 160 P HA -0.040 nan 4.420 nan 0.000 0.269 160 P C -0.766 176.600 177.300 0.110 0.000 1.217 160 P CA -0.217 62.927 63.100 0.074 0.000 0.783 160 P CB 0.294 32.038 31.700 0.073 0.000 0.898 161 F N 1.716 121.661 119.950 -0.009 0.000 2.629 161 F HA 0.052 4.587 4.527 0.013 0.000 0.369 161 F C 0.292 176.094 175.800 0.003 0.000 1.125 161 F CA -0.326 57.672 58.000 -0.004 0.000 1.330 161 F CB 0.181 39.176 39.000 -0.008 0.000 1.071 161 F HN 0.092 nan 8.300 nan 0.000 0.595 162 L N 6.758 127.545 121.223 -0.727 0.000 2.433 162 L HA 0.144 4.492 4.340 0.012 0.000 0.275 162 L C -0.231 176.404 176.870 -0.392 0.000 1.128 162 L CA 0.337 54.887 54.840 -0.484 0.000 0.875 162 L CB -0.066 41.733 42.059 -0.434 0.000 1.171 162 L HN 0.542 nan 8.230 nan 0.000 0.463 163 E N 5.117 125.289 120.200 -0.048 0.000 2.248 163 E HA 0.248 4.605 4.350 0.012 0.000 0.272 163 E C -0.189 176.427 176.600 0.028 0.000 1.008 163 E CA -0.956 55.497 56.400 0.088 0.000 0.856 163 E CB 0.860 30.628 29.700 0.113 0.000 1.120 163 E HN 0.413 nan 8.360 nan 0.000 0.397 164 R N 0.217 120.749 120.500 0.053 0.000 2.695 164 R HA -0.121 4.226 4.340 0.012 0.000 0.304 164 R C 0.974 177.280 176.300 0.010 0.000 0.836 164 R CA 1.514 57.629 56.100 0.025 0.000 1.135 164 R CB -0.438 29.882 30.300 0.033 0.000 0.882 164 R HN 0.931 nan 8.270 nan 0.000 0.413 165 G N 3.023 111.820 108.800 -0.005 0.000 2.179 165 G HA2 -0.254 3.713 3.960 0.012 0.000 0.260 165 G HA3 -0.254 3.713 3.960 0.012 0.000 0.260 165 G C -0.281 174.615 174.900 -0.007 0.000 0.977 165 G CA 0.232 45.327 45.100 -0.008 0.000 0.641 165 G HN 0.634 nan 8.290 nan 0.000 0.533 166 D N 0.975 121.370 120.400 -0.009 0.000 2.389 166 D HA 0.498 5.145 4.640 0.012 0.000 0.247 166 D C 1.270 177.564 176.300 -0.011 0.000 1.128 166 D CA 0.882 54.878 54.000 -0.007 0.000 0.884 166 D CB 0.898 41.690 40.800 -0.014 0.000 1.194 166 D HN 0.410 nan 8.370 nan 0.000 0.441 167 G N 1.627 110.427 108.800 0.001 0.000 2.611 167 G HA2 0.324 4.291 3.960 0.012 0.000 0.273 167 G HA3 0.324 4.291 3.960 0.012 0.000 0.273 167 G C -2.302 172.603 174.900 0.009 0.000 1.305 167 G CA -0.820 44.284 45.100 0.007 0.000 1.010 167 G HN 0.339 nan 8.290 nan 0.000 0.509 168 P HA 0.192 nan 4.420 nan 0.000 0.275 168 P C 0.670 177.997 177.300 0.045 0.000 1.227 168 P CA -0.238 62.877 63.100 0.025 0.000 0.781 168 P CB 1.514 33.235 31.700 0.034 0.000 0.906 169 I N 1.234 121.836 120.570 0.053 0.000 2.286 169 I HA -0.091 4.087 4.170 0.012 0.000 0.245 169 I C 1.471 177.671 176.117 0.139 0.000 1.104 169 I CA 1.322 62.684 61.300 0.103 0.000 1.397 169 I CB -0.034 38.030 38.000 0.107 0.000 1.072 169 I HN 0.356 nan 8.210 nan 0.000 0.417 170 C N 2.651 122.018 119.300 0.112 0.000 2.322 170 C HA 0.551 5.019 4.460 0.012 0.000 0.324 170 C C -0.407 174.654 174.990 0.118 0.000 1.284 170 C CA -0.845 58.266 59.018 0.154 0.000 1.606 170 C CB 0.331 28.140 27.740 0.116 0.000 2.251 170 C HN 0.267 nan 8.230 nan 0.000 0.502 171 L N 7.427 128.715 121.223 0.109 0.000 2.343 171 L HA 0.624 4.972 4.340 0.012 0.000 0.278 171 L C -1.018 175.873 176.870 0.036 0.000 0.996 171 L CA -0.288 54.583 54.840 0.053 0.000 0.831 171 L CB 1.659 43.726 42.059 0.013 0.000 1.232 171 L HN 0.596 nan 8.230 nan 0.000 0.413 172 V N 6.380 126.318 119.914 0.041 0.000 2.328 172 V HA 0.359 4.487 4.120 0.012 0.000 0.278 172 V C 0.321 176.400 176.094 -0.025 0.000 1.021 172 V CA -0.475 61.828 62.300 0.005 0.000 0.838 172 V CB 1.549 33.427 31.823 0.092 0.000 0.999 172 V HN 0.599 nan 8.190 nan 0.000 0.447 173 L N 4.629 125.810 121.223 -0.070 0.000 2.312 173 L HA 0.830 5.177 4.340 0.012 0.000 0.281 173 L C 0.372 177.196 176.870 -0.077 0.000 1.070 173 L CA -0.091 54.698 54.840 -0.085 0.000 0.805 173 L CB 1.443 43.436 42.059 -0.110 0.000 1.174 173 L HN 0.735 nan 8.230 nan 0.000 0.434 174 A N 4.323 127.092 122.820 -0.084 0.000 2.498 174 A HA 0.751 5.079 4.320 0.012 0.000 0.298 174 A C -2.358 175.158 177.584 -0.114 0.000 1.075 174 A CA -1.249 50.752 52.037 -0.059 0.000 0.714 174 A CB 1.739 20.730 19.000 -0.016 0.000 1.299 174 A HN 0.500 nan 8.150 nan 0.000 0.407 175 P HA 0.050 nan 4.420 nan 0.000 0.221 175 P C 0.644 177.940 177.300 -0.007 0.000 1.155 175 P CA 1.633 64.709 63.100 -0.040 0.000 0.812 175 P CB 0.133 31.905 31.700 0.121 0.000 0.801 176 T N -4.838 109.719 114.554 0.005 0.000 2.901 176 T HA 0.404 4.762 4.350 0.012 0.000 0.293 176 T C 0.970 175.651 174.700 -0.032 0.000 1.084 176 T CA -0.985 61.127 62.100 0.020 0.000 1.008 176 T CB 2.061 70.949 68.868 0.034 0.000 1.170 176 T HN -0.221 nan 8.240 nan 0.000 0.509 177 R N 0.449 120.918 120.500 -0.052 0.000 2.112 177 R HA -0.210 4.138 4.340 0.012 0.000 0.242 177 R C 2.100 178.251 176.300 -0.249 0.000 1.137 177 R CA 2.496 58.480 56.100 -0.193 0.000 0.944 177 R CB -0.448 29.711 30.300 -0.235 0.000 0.857 177 R HN 0.928 nan 8.270 nan 0.000 0.435 178 E N 0.098 120.206 120.200 -0.154 0.000 2.077 178 E HA -0.178 4.179 4.350 0.012 0.000 0.193 178 E C 2.103 178.656 176.600 -0.079 0.000 0.989 178 E CA 1.273 57.600 56.400 -0.122 0.000 0.800 178 E CB -0.040 29.618 29.700 -0.069 0.000 0.746 178 E HN 0.397 nan 8.360 nan 0.000 0.452 179 L N 0.127 121.323 121.223 -0.044 0.000 2.156 179 L HA -0.059 4.288 4.340 0.012 0.000 0.208 179 L C 2.613 179.479 176.870 -0.006 0.000 1.095 179 L CA 0.677 55.510 54.840 -0.012 0.000 0.770 179 L CB -0.452 41.614 42.059 0.011 0.000 0.914 179 L HN 0.197 nan 8.230 nan 0.000 0.439 180 A N -0.042 122.764 122.820 -0.024 0.000 1.877 180 A HA -0.251 4.077 4.320 0.012 0.000 0.216 180 A C 2.260 179.851 177.584 0.012 0.000 1.186 180 A CA 1.603 53.645 52.037 0.009 0.000 0.620 180 A CB -0.450 18.568 19.000 0.030 0.000 0.822 180 A HN 0.452 nan 8.150 nan 0.000 0.443 181 Q N -0.878 118.887 119.800 -0.058 0.000 2.119 181 Q HA -0.198 4.150 4.340 0.012 0.000 0.201 181 Q C 2.331 178.325 176.000 -0.011 0.000 0.972 181 Q CA 1.459 57.236 55.803 -0.045 0.000 0.847 181 Q CB -0.183 28.470 28.738 -0.143 0.000 0.903 181 Q HN 0.762 nan 8.270 nan 0.000 0.433 182 Q N -0.174 119.616 119.800 -0.016 0.000 2.096 182 Q HA -0.166 4.181 4.340 0.012 0.000 0.204 182 Q C 2.164 178.173 176.000 0.015 0.000 0.982 182 Q CA 1.579 57.382 55.803 -0.000 0.000 0.850 182 Q CB -0.016 28.722 28.738 -0.001 0.000 0.901 182 Q HN 0.230 nan 8.270 nan 0.000 0.422 183 V N 0.484 120.415 119.914 0.028 0.000 2.453 183 V HA -0.250 3.878 4.120 0.012 0.000 0.247 183 V C 2.195 178.314 176.094 0.042 0.000 1.048 183 V CA 1.811 64.134 62.300 0.038 0.000 1.049 183 V CB -0.518 31.359 31.823 0.090 0.000 0.672 183 V HN 0.322 nan 8.190 nan 0.000 0.457 184 Q N -0.111 119.720 119.800 0.051 0.000 2.124 184 Q HA -0.219 4.129 4.340 0.012 0.000 0.202 184 Q C 2.276 178.304 176.000 0.046 0.000 0.977 184 Q CA 1.758 57.594 55.803 0.056 0.000 0.850 184 Q CB -0.290 28.491 28.738 0.072 0.000 0.901 184 Q HN 0.522 nan 8.270 nan 0.000 0.429 185 Q N -0.643 119.178 119.800 0.035 0.000 2.046 185 Q HA -0.085 4.262 4.340 0.012 0.000 0.200 185 Q C 2.197 178.219 176.000 0.037 0.000 0.975 185 Q CA 1.583 57.403 55.803 0.027 0.000 0.836 185 Q CB -0.330 28.419 28.738 0.017 0.000 0.896 185 Q HN 0.361 nan 8.270 nan 0.000 0.428 186 V N 1.052 120.995 119.914 0.048 0.000 2.343 186 V HA -0.256 3.872 4.120 0.012 0.000 0.247 186 V C 2.312 178.500 176.094 0.157 0.000 1.051 186 V CA 1.854 64.208 62.300 0.090 0.000 1.036 186 V CB -0.970 30.884 31.823 0.051 0.000 0.654 186 V HN 0.334 nan 8.190 nan 0.000 0.451 187 A N -0.417 122.464 122.820 0.102 0.000 2.066 187 A HA 0.072 4.399 4.320 0.012 0.000 0.218 187 A C 2.386 180.045 177.584 0.124 0.000 1.157 187 A CA 1.526 53.638 52.037 0.125 0.000 0.670 187 A CB -0.536 18.497 19.000 0.054 0.000 0.804 187 A HN 0.541 nan 8.150 nan 0.000 0.453 188 A N -0.037 122.823 122.820 0.065 0.000 1.865 188 A HA -0.233 4.095 4.320 0.012 0.000 0.217 188 A C 2.002 179.579 177.584 -0.010 0.000 1.191 188 A CA 1.796 53.847 52.037 0.024 0.000 0.623 188 A CB -0.589 18.415 19.000 0.007 0.000 0.826 188 A HN 0.599 nan 8.150 nan 0.000 0.444 189 E N -1.624 118.534 120.200 -0.069 0.000 2.110 189 E HA -0.210 4.147 4.350 0.012 0.000 0.193 189 E C 1.772 178.236 176.600 -0.226 0.000 0.988 189 E CA 1.474 57.756 56.400 -0.196 0.000 0.804 189 E CB -0.167 29.331 29.700 -0.336 0.000 0.745 189 E HN 0.809 nan 8.360 nan 0.000 0.458 190 Y N -0.645 119.614 120.300 -0.068 0.000 2.243 190 Y HA -0.155 4.402 4.550 0.012 0.000 0.293 190 Y C 2.592 178.452 175.900 -0.067 0.000 1.124 190 Y CA 0.598 58.649 58.100 -0.083 0.000 1.159 190 Y CB -0.482 37.912 38.460 -0.110 0.000 1.008 190 Y HN 0.163 nan 8.280 nan 0.000 0.527 191 C N 0.027 119.389 119.300 0.104 0.000 2.403 191 C HA -0.214 4.254 4.460 0.012 0.000 0.277 191 C C 2.836 177.834 174.990 0.014 0.000 1.248 191 C CA 1.447 60.490 59.018 0.042 0.000 1.762 191 C CB -0.988 26.771 27.740 0.031 0.000 2.014 191 C HN 0.494 nan 8.230 nan 0.000 0.486 192 R N 0.756 121.253 120.500 -0.005 0.000 2.073 192 R HA -0.031 4.316 4.340 0.012 0.000 0.229 192 R C 2.243 178.528 176.300 -0.026 0.000 1.120 192 R CA 1.403 57.490 56.100 -0.020 0.000 0.967 192 R CB -0.352 29.926 30.300 -0.037 0.000 0.862 192 R HN 0.460 nan 8.270 nan 0.000 0.436 193 A N -0.168 122.628 122.820 -0.039 0.000 2.015 193 A HA -0.121 4.207 4.320 0.012 0.000 0.219 193 A C 1.937 179.515 177.584 -0.009 0.000 1.163 193 A CA 1.307 53.321 52.037 -0.038 0.000 0.646 193 A CB -0.320 18.640 19.000 -0.068 0.000 0.806 193 A HN 0.548 nan 8.150 nan 0.000 0.448 194 C N -2.091 117.213 119.300 0.008 0.000 2.906 194 C HA 0.427 4.894 4.460 0.012 0.000 0.274 194 C C 1.158 176.155 174.990 0.012 0.000 1.257 194 C CA -0.293 58.734 59.018 0.015 0.000 1.695 194 C CB -1.202 26.552 27.740 0.023 0.000 1.958 194 C HN 0.668 nan 8.230 nan 0.000 0.619 195 R N -0.369 120.135 120.500 0.007 0.000 3.531 195 R HA -0.171 4.177 4.340 0.012 0.000 0.280 195 R C -0.681 175.619 176.300 0.000 0.000 1.130 195 R CA 0.315 56.419 56.100 0.007 0.000 0.757 195 R CB -1.924 28.387 30.300 0.018 0.000 1.218 195 R HN 0.527 nan 8.270 nan 0.000 0.454 196 L N 0.411 121.632 121.223 -0.003 0.000 2.343 196 L HA 0.389 4.737 4.340 0.012 0.000 0.275 196 L C 0.492 177.354 176.870 -0.013 0.000 1.056 196 L CA -0.541 54.290 54.840 -0.016 0.000 0.804 196 L CB 1.364 43.416 42.059 -0.012 0.000 1.203 196 L HN -0.028 nan 8.230 nan 0.000 0.440 197 K N 1.321 121.706 120.400 -0.025 0.000 2.185 197 K HA 0.528 4.855 4.320 0.012 0.000 0.269 197 K C -0.569 176.027 176.600 -0.006 0.000 0.987 197 K CA -0.350 55.927 56.287 -0.016 0.000 0.865 197 K CB 1.833 34.317 32.500 -0.027 0.000 1.090 197 K HN 0.711 nan 8.250 nan 0.000 0.450 198 S N 0.877 116.582 115.700 0.008 0.000 2.697 198 S HA 0.645 5.123 4.470 0.012 0.000 0.289 198 S C -0.837 173.781 174.600 0.029 0.000 1.149 198 S CA -0.671 57.541 58.200 0.021 0.000 0.850 198 S CB 2.285 65.504 63.200 0.030 0.000 1.151 198 S HN 0.474 nan 8.310 nan 0.000 0.491 199 T N -0.224 114.355 114.554 0.041 0.000 2.942 199 T HA 0.457 4.815 4.350 0.012 0.000 0.327 199 T C -1.718 173.023 174.700 0.069 0.000 1.360 199 T CA -0.407 61.722 62.100 0.049 0.000 1.055 199 T CB 1.269 70.159 68.868 0.037 0.000 1.261 199 T HN 1.005 nan 8.240 nan 0.000 0.485 200 C N 6.448 125.803 119.300 0.092 0.000 2.255 200 C HA 0.700 5.167 4.460 0.012 0.000 0.326 200 C C -0.482 174.549 174.990 0.068 0.000 1.258 200 C CA -0.842 58.267 59.018 0.153 0.000 1.676 200 C CB -1.493 26.416 27.740 0.282 0.000 2.314 200 C HN 0.666 nan 8.230 nan 0.000 0.509 201 I N 7.945 128.539 120.570 0.039 0.000 2.312 201 I HA 0.429 4.607 4.170 0.012 0.000 0.290 201 I C -0.155 175.925 176.117 -0.061 0.000 1.008 201 I CA -0.254 60.982 61.300 -0.107 0.000 1.226 201 I CB 0.159 38.117 38.000 -0.071 0.000 1.371 201 I HN 0.728 nan 8.210 nan 0.000 0.468 202 Y N 3.116 123.363 120.300 -0.088 0.000 2.597 202 Y HA 0.820 5.377 4.550 0.011 0.000 0.340 202 Y C 0.255 176.093 175.900 -0.103 0.000 1.097 202 Y CA -1.607 56.435 58.100 -0.097 0.000 1.037 202 Y CB 0.531 38.959 38.460 -0.053 0.000 1.305 202 Y HN 0.585 nan 8.280 nan 0.000 0.463 203 G N -0.020 108.835 108.800 0.091 0.000 2.569 203 G HA2 0.430 4.397 3.960 0.012 0.000 0.249 203 G HA3 0.430 4.397 3.960 0.012 0.000 0.249 203 G C 0.837 175.813 174.900 0.126 0.000 1.216 203 G CA -0.057 45.068 45.100 0.040 0.000 0.845 203 G HN 1.973 nan 8.290 nan 0.000 0.568 204 G N -0.587 108.254 108.800 0.068 0.000 2.336 204 G HA2 0.135 4.103 3.960 0.012 0.000 0.233 204 G HA3 0.135 4.103 3.960 0.012 0.000 0.233 204 G C 0.688 175.637 174.900 0.083 0.000 1.053 204 G CA 0.855 46.004 45.100 0.082 0.000 0.625 204 G HN 1.963 nan 8.290 nan 0.000 0.511 205 A N 0.748 123.621 122.820 0.088 0.000 2.269 205 A HA 0.831 5.159 4.320 0.012 0.000 0.327 205 A C -2.306 175.278 177.584 -0.000 0.000 1.112 205 A CA -1.029 51.049 52.037 0.068 0.000 0.865 205 A CB 0.450 19.531 19.000 0.136 0.000 1.227 205 A HN 0.193 nan 8.150 nan 0.000 0.498 206 P HA 0.093 nan 4.420 nan 0.000 0.263 206 P C 0.261 177.569 177.300 0.014 0.000 1.195 206 P CA 0.168 63.277 63.100 0.015 0.000 0.762 206 P CB 0.437 32.147 31.700 0.018 0.000 0.799 207 K N 2.353 122.788 120.400 0.060 0.000 2.103 207 K HA -0.130 4.197 4.320 0.012 0.000 0.207 207 K C 2.206 178.864 176.600 0.097 0.000 1.048 207 K CA 1.634 58.016 56.287 0.158 0.000 0.930 207 K CB -0.664 31.964 32.500 0.213 0.000 0.716 207 K HN 0.630 nan 8.250 nan 0.000 0.444 208 G N 2.438 111.259 108.800 0.034 0.000 2.586 208 G HA2 -0.240 3.728 3.960 0.012 0.000 0.218 208 G HA3 -0.240 3.728 3.960 0.012 0.000 0.218 208 G C -0.999 173.893 174.900 -0.012 0.000 1.216 208 G CA 0.886 45.985 45.100 -0.002 0.000 0.786 208 G HN 0.247 nan 8.290 nan 0.000 0.583 209 P HA -0.078 nan 4.420 nan 0.000 0.216 209 P C 1.934 179.229 177.300 -0.009 0.000 1.150 209 P CA 1.369 64.464 63.100 -0.008 0.000 0.837 209 P CB -0.084 31.613 31.700 -0.004 0.000 0.786 210 Q N -0.848 118.958 119.800 0.010 0.000 2.084 210 Q HA -0.102 4.245 4.340 0.012 0.000 0.202 210 Q C 2.197 178.212 176.000 0.025 0.000 0.978 210 Q CA 1.142 56.977 55.803 0.053 0.000 0.844 210 Q CB -0.541 28.282 28.738 0.142 0.000 0.898 210 Q HN 0.294 nan 8.270 nan 0.000 0.426 211 I N 0.215 120.735 120.570 -0.083 0.000 2.394 211 I HA -0.248 3.930 4.170 0.012 0.000 0.251 211 I C 2.520 178.548 176.117 -0.148 0.000 1.136 211 I CA 0.849 61.987 61.300 -0.270 0.000 1.425 211 I CB -0.239 37.544 38.000 -0.362 0.000 1.079 211 I HN 0.185 nan 8.210 nan 0.000 0.425 212 R N 0.997 121.447 120.500 -0.083 0.000 2.070 212 R HA -0.190 4.157 4.340 0.012 0.000 0.233 212 R C 1.939 178.213 176.300 -0.044 0.000 1.137 212 R CA 2.037 58.103 56.100 -0.056 0.000 0.945 212 R CB -0.121 30.159 30.300 -0.035 0.000 0.845 212 R HN 0.269 nan 8.270 nan 0.000 0.430 213 D N 0.456 120.839 120.400 -0.029 0.000 2.123 213 D HA -0.177 4.471 4.640 0.012 0.000 0.196 213 D C 1.916 178.203 176.300 -0.022 0.000 0.992 213 D CA 1.144 55.134 54.000 -0.016 0.000 0.833 213 D CB -0.191 40.610 40.800 0.001 0.000 0.954 213 D HN 0.247 nan 8.370 nan 0.000 0.455 214 L N 0.513 121.718 121.223 -0.030 0.000 2.141 214 L HA -0.101 4.247 4.340 0.012 0.000 0.209 214 L C 2.245 179.085 176.870 -0.050 0.000 1.094 214 L CA 0.996 55.816 54.840 -0.033 0.000 0.763 214 L CB -0.217 41.816 42.059 -0.044 0.000 0.908 214 L HN 0.017 nan 8.230 nan 0.000 0.437 215 E N -0.192 119.968 120.200 -0.066 0.000 2.158 215 E HA -0.122 4.235 4.350 0.012 0.000 0.191 215 E C 2.219 178.795 176.600 -0.040 0.000 0.982 215 E CA 0.463 56.827 56.400 -0.059 0.000 0.823 215 E CB 0.134 29.791 29.700 -0.072 0.000 0.766 215 E HN 0.367 nan 8.360 nan 0.000 0.468 216 R N -0.031 120.449 120.500 -0.034 0.000 2.235 216 R HA 0.035 4.382 4.340 0.012 0.000 0.213 216 R C 0.317 176.599 176.300 -0.030 0.000 1.059 216 R CA 0.609 56.694 56.100 -0.026 0.000 0.997 216 R CB 0.345 30.633 30.300 -0.020 0.000 0.884 216 R HN 0.132 nan 8.270 nan 0.000 0.462 217 G N 0.347 109.126 108.800 -0.034 0.000 3.355 217 G HA2 -0.082 3.886 3.960 0.012 0.000 0.686 217 G HA3 -0.082 3.886 3.960 0.012 0.000 0.686 217 G C -0.737 174.135 174.900 -0.045 0.000 1.097 217 G CA -0.437 44.636 45.100 -0.044 0.000 0.881 217 G HN 0.247 nan 8.290 nan 0.000 0.550 218 V N -0.324 119.568 119.914 -0.037 0.000 2.656 218 V HA 0.865 4.993 4.120 0.012 0.000 0.307 218 V C 0.884 176.959 176.094 -0.032 0.000 1.051 218 V CA -0.445 61.837 62.300 -0.029 0.000 0.893 218 V CB 1.939 33.760 31.823 -0.003 0.000 0.999 218 V HN 0.704 nan 8.190 nan 0.000 0.426 219 E N 3.249 123.426 120.200 -0.038 0.000 2.158 219 E HA 0.283 4.640 4.350 0.012 0.000 0.191 219 E C 0.151 176.755 176.600 0.006 0.000 0.982 219 E CA 1.134 57.518 56.400 -0.028 0.000 0.823 219 E CB 0.097 29.773 29.700 -0.041 0.000 0.766 219 E HN 0.792 nan 8.360 nan 0.000 0.468 220 I N 0.062 120.639 120.570 0.012 0.000 2.433 220 I HA 0.247 4.424 4.170 0.012 0.000 0.292 220 I C -1.009 175.133 176.117 0.041 0.000 1.001 220 I CA -0.909 60.412 61.300 0.034 0.000 1.119 220 I CB 1.904 39.924 38.000 0.033 0.000 1.289 220 I HN -0.016 nan 8.210 nan 0.000 0.438 221 C N 8.241 127.572 119.300 0.052 0.000 2.344 221 C HA 0.610 5.078 4.460 0.012 0.000 0.326 221 C C -0.345 174.678 174.990 0.055 0.000 1.201 221 C CA -0.483 58.566 59.018 0.051 0.000 1.410 221 C CB -0.525 27.242 27.740 0.046 0.000 2.070 221 C HN 0.662 nan 8.230 nan 0.000 0.445 222 I N 5.781 126.389 120.570 0.062 0.000 2.331 222 I HA 0.665 4.843 4.170 0.012 0.000 0.292 222 I C 0.520 176.668 176.117 0.052 0.000 0.998 222 I CA 0.356 61.694 61.300 0.065 0.000 1.267 222 I CB 1.383 39.434 38.000 0.086 0.000 1.386 222 I HN 0.825 nan 8.210 nan 0.000 0.476 223 A N 3.722 126.552 122.820 0.018 0.000 2.515 223 A HA 0.786 5.114 4.320 0.012 0.000 0.298 223 A C -0.311 177.237 177.584 -0.060 0.000 1.059 223 A CA -0.637 51.390 52.037 -0.016 0.000 0.698 223 A CB 1.511 20.486 19.000 -0.041 0.000 1.289 223 A HN 0.650 nan 8.150 nan 0.000 0.404 224 T N -0.016 114.491 114.554 -0.079 0.000 2.909 224 T HA 0.565 4.923 4.350 0.012 0.000 0.286 224 T C -2.055 172.501 174.700 -0.241 0.000 1.002 224 T CA -1.599 60.389 62.100 -0.186 0.000 1.074 224 T CB 1.252 70.031 68.868 -0.149 0.000 0.984 224 T HN 0.232 nan 8.240 nan 0.000 0.495 225 P HA -0.020 nan 4.420 nan 0.000 0.214 225 P C 1.920 179.122 177.300 -0.164 0.000 1.163 225 P CA 1.402 64.339 63.100 -0.272 0.000 0.883 225 P CB -0.449 31.024 31.700 -0.378 0.000 0.788 226 G N 0.010 108.731 108.800 -0.132 0.000 2.491 226 G HA2 -0.323 3.645 3.960 0.012 0.000 0.218 226 G HA3 -0.323 3.645 3.960 0.012 0.000 0.218 226 G C 1.849 176.679 174.900 -0.117 0.000 1.180 226 G CA 1.273 46.346 45.100 -0.046 0.000 0.774 226 G HN 0.171 nan 8.290 nan 0.000 0.562 227 R N 0.010 120.394 120.500 -0.193 0.000 2.096 227 R HA 0.019 4.367 4.340 0.012 0.000 0.235 227 R C 2.388 178.404 176.300 -0.472 0.000 1.127 227 R CA 1.172 57.042 56.100 -0.383 0.000 0.968 227 R CB -0.908 29.125 30.300 -0.444 0.000 0.861 227 R HN 0.350 nan 8.270 nan 0.000 0.440 228 L N 0.264 121.322 121.223 -0.276 0.000 2.012 228 L HA -0.076 4.272 4.340 0.012 0.000 0.210 228 L C 2.045 178.879 176.870 -0.061 0.000 1.073 228 L CA 1.757 56.506 54.840 -0.151 0.000 0.748 228 L CB -0.552 41.451 42.059 -0.093 0.000 0.891 228 L HN 0.302 nan 8.230 nan 0.000 0.431 229 I N -0.468 120.065 120.570 -0.061 0.000 2.099 229 I HA -0.348 3.830 4.170 0.012 0.000 0.239 229 I C 2.339 178.472 176.117 0.026 0.000 1.066 229 I CA 1.770 63.065 61.300 -0.008 0.000 1.324 229 I CB -0.601 37.396 38.000 -0.005 0.000 1.037 229 I HN 0.366 nan 8.210 nan 0.000 0.401 230 D N 0.874 121.274 120.400 0.000 0.000 2.192 230 D HA -0.264 4.383 4.640 0.012 0.000 0.189 230 D C 2.073 178.502 176.300 0.215 0.000 1.007 230 D CA 1.954 55.991 54.000 0.061 0.000 0.859 230 D CB -0.164 40.631 40.800 -0.008 0.000 0.936 230 D HN 0.176 nan 8.370 nan 0.000 0.447 231 F N 0.382 120.324 119.950 -0.014 0.000 2.146 231 F HA -0.023 4.509 4.527 0.009 0.000 0.298 231 F C 2.536 178.328 175.800 -0.013 0.000 1.096 231 F CA 0.403 58.392 58.000 -0.017 0.000 1.275 231 F CB -1.078 37.906 39.000 -0.026 0.000 1.008 231 F HN 0.050 nan 8.300 nan 0.000 0.480 232 L N -0.254 121.081 121.223 0.186 0.000 1.989 232 L HA -0.234 4.113 4.340 0.012 0.000 0.211 232 L C 2.325 179.237 176.870 0.070 0.000 1.071 232 L CA 1.608 56.505 54.840 0.095 0.000 0.749 232 L CB -0.846 41.249 42.059 0.061 0.000 0.890 232 L HN 0.116 nan 8.230 nan 0.000 0.431 233 E N -0.559 119.683 120.200 0.071 0.000 2.130 233 E HA -0.249 4.108 4.350 0.012 0.000 0.196 233 E C 2.116 178.746 176.600 0.050 0.000 0.998 233 E CA 1.664 58.096 56.400 0.053 0.000 0.806 233 E CB -0.223 29.508 29.700 0.052 0.000 0.738 233 E HN 0.560 nan 8.360 nan 0.000 0.459 234 C N -0.006 119.335 119.300 0.068 0.000 2.562 234 C HA 0.194 4.661 4.460 0.012 0.000 0.266 234 C C 1.621 176.612 174.990 0.003 0.000 1.382 234 C CA 0.334 59.375 59.018 0.038 0.000 1.742 234 C CB -1.044 26.727 27.740 0.051 0.000 1.812 234 C HN 0.691 nan 8.230 nan 0.000 0.559 235 G N 1.405 110.211 108.800 0.011 0.000 2.176 235 G HA2 -0.247 3.721 3.960 0.012 0.000 0.252 235 G HA3 -0.247 3.721 3.960 0.012 0.000 0.252 235 G C 0.702 175.574 174.900 -0.047 0.000 1.024 235 G CA 0.405 45.499 45.100 -0.009 0.000 0.755 235 G HN 0.479 nan 8.290 nan 0.000 0.507 236 K N -0.632 119.718 120.400 -0.084 0.000 2.426 236 K HA 0.219 4.547 4.320 0.012 0.000 0.193 236 K C 1.092 177.611 176.600 -0.134 0.000 1.028 236 K CA 1.097 57.268 56.287 -0.194 0.000 1.047 236 K CB 0.559 32.770 32.500 -0.481 0.000 0.821 236 K HN 0.542 nan 8.250 nan 0.000 0.513 237 T N 0.310 114.842 114.554 -0.035 0.000 2.693 237 T HA 0.379 4.736 4.350 0.012 0.000 0.304 237 T C -2.047 172.666 174.700 0.021 0.000 1.471 237 T CA -0.832 61.268 62.100 0.001 0.000 0.993 237 T CB 1.088 69.980 68.868 0.039 0.000 1.554 237 T HN 0.347 nan 8.240 nan 0.000 0.496 238 N N -0.096 118.617 118.700 0.022 0.000 2.710 238 N HA 0.437 5.184 4.740 0.012 0.000 0.257 238 N C -0.844 174.680 175.510 0.022 0.000 1.327 238 N CA -0.885 52.178 53.050 0.022 0.000 0.861 238 N CB 0.644 39.140 38.487 0.015 0.000 1.532 238 N HN 0.472 nan 8.380 nan 0.000 0.499 239 L N 0.262 121.497 121.223 0.020 0.000 2.769 239 L HA 0.371 4.719 4.340 0.012 0.000 0.240 239 L C 1.416 178.299 176.870 0.023 0.000 1.163 239 L CA -0.208 54.644 54.840 0.019 0.000 0.962 239 L CB -0.115 41.950 42.059 0.009 0.000 1.258 239 L HN 0.550 nan 8.230 nan 0.000 0.513 240 R N -0.049 120.465 120.500 0.023 0.000 2.339 240 R HA 0.058 4.406 4.340 0.012 0.000 0.199 240 R C 1.446 177.766 176.300 0.034 0.000 1.018 240 R CA 0.341 56.457 56.100 0.026 0.000 1.036 240 R CB 0.132 30.445 30.300 0.022 0.000 0.899 240 R HN 0.200 nan 8.270 nan 0.000 0.473 241 R N -0.605 119.917 120.500 0.038 0.000 2.509 241 R HA 0.111 4.459 4.340 0.012 0.000 0.297 241 R C -0.257 176.086 176.300 0.073 0.000 0.951 241 R CA 0.169 56.300 56.100 0.051 0.000 1.103 241 R CB 1.130 31.454 30.300 0.039 0.000 1.283 241 R HN -0.042 nan 8.270 nan 0.000 0.534 242 T N 1.989 116.580 114.554 0.062 0.000 2.775 242 T HA 0.037 4.394 4.350 0.012 0.000 0.281 242 T C 1.162 175.919 174.700 0.095 0.000 0.908 242 T CA 0.464 62.608 62.100 0.074 0.000 1.123 242 T CB 0.867 69.759 68.868 0.039 0.000 0.879 242 T HN 0.217 nan 8.240 nan 0.000 0.547 243 T N -0.103 114.551 114.554 0.167 0.000 3.044 243 T HA 0.207 4.565 4.350 0.012 0.000 0.260 243 T C -0.113 174.680 174.700 0.155 0.000 1.019 243 T CA -0.302 61.931 62.100 0.221 0.000 0.921 243 T CB -0.083 69.013 68.868 0.381 0.000 1.053 243 T HN 0.517 nan 8.240 nan 0.000 0.533 244 Y N 1.276 121.516 120.300 -0.099 0.000 2.333 244 Y HA 0.623 5.180 4.550 0.012 0.000 0.324 244 Y C -1.656 174.180 175.900 -0.106 0.000 1.033 244 Y CA -1.846 56.103 58.100 -0.252 0.000 1.224 244 Y CB 1.238 39.394 38.460 -0.506 0.000 1.120 244 Y HN 0.163 nan 8.280 nan 0.000 0.457 245 L N 6.973 128.042 121.223 -0.256 0.000 2.313 245 L HA 0.813 5.160 4.340 0.012 0.000 0.283 245 L C -1.660 175.071 176.870 -0.232 0.000 1.013 245 L CA -0.688 54.048 54.840 -0.174 0.000 0.816 245 L CB 1.533 43.496 42.059 -0.161 0.000 1.236 245 L HN 0.381 nan 8.230 nan 0.000 0.419 246 V N 6.234 126.055 119.914 -0.156 0.000 2.487 246 V HA 0.462 4.590 4.120 0.012 0.000 0.298 246 V C -0.771 175.229 176.094 -0.157 0.000 1.028 246 V CA -0.556 61.633 62.300 -0.186 0.000 0.860 246 V CB 1.703 33.324 31.823 -0.337 0.000 0.991 246 V HN 0.469 nan 8.190 nan 0.000 0.427 247 L N 4.193 125.360 121.223 -0.094 0.000 2.313 247 L HA 0.500 4.848 4.340 0.012 0.000 0.273 247 L C -0.040 176.850 176.870 0.033 0.000 1.028 247 L CA -0.110 54.700 54.840 -0.049 0.000 0.871 247 L CB 0.681 42.720 42.059 -0.033 0.000 1.242 247 L HN 0.564 nan 8.230 nan 0.000 0.434 248 D N 3.247 123.633 120.400 -0.022 0.000 2.302 248 D HA 0.151 4.798 4.640 0.012 0.000 0.248 248 D C 0.367 176.719 176.300 0.087 0.000 1.094 248 D CA 0.209 54.237 54.000 0.047 0.000 0.897 248 D CB 1.071 41.867 40.800 -0.006 0.000 1.200 248 D HN 0.437 nan 8.370 nan 0.000 0.429 249 E N 1.253 121.535 120.200 0.138 0.000 2.389 249 E HA -0.271 4.087 4.350 0.012 0.000 0.243 249 E C 0.827 177.491 176.600 0.108 0.000 1.154 249 E CA 0.674 57.145 56.400 0.118 0.000 0.723 249 E CB -1.829 27.925 29.700 0.090 0.000 1.261 249 E HN 0.536 nan 8.360 nan 0.000 0.390 250 A N 1.255 124.143 122.820 0.114 0.000 1.948 250 A HA -0.290 4.038 4.320 0.012 0.000 0.220 250 A C 1.923 179.564 177.584 0.094 0.000 1.177 250 A CA 2.227 54.323 52.037 0.097 0.000 0.636 250 A CB -0.283 18.772 19.000 0.092 0.000 0.815 250 A HN 0.469 nan 8.150 nan 0.000 0.449 251 D N -0.503 119.953 120.400 0.094 0.000 2.144 251 D HA -0.185 4.463 4.640 0.012 0.000 0.200 251 D C 1.939 178.281 176.300 0.069 0.000 0.978 251 D CA 1.459 55.502 54.000 0.072 0.000 0.833 251 D CB -0.568 40.277 40.800 0.076 0.000 0.961 251 D HN 0.532 nan 8.370 nan 0.000 0.470 252 R N -0.242 120.309 120.500 0.085 0.000 2.062 252 R HA 0.089 4.436 4.340 0.012 0.000 0.229 252 R C 2.484 178.863 176.300 0.131 0.000 1.128 252 R CA 0.897 57.050 56.100 0.090 0.000 0.960 252 R CB -0.382 29.972 30.300 0.090 0.000 0.855 252 R HN 0.078 nan 8.270 nan 0.000 0.432 253 M N 0.106 119.801 119.600 0.160 0.000 2.144 253 M HA -0.200 4.288 4.480 0.012 0.000 0.260 253 M C 1.674 178.114 176.300 0.234 0.000 1.067 253 M CA 1.658 57.110 55.300 0.253 0.000 1.095 253 M CB 0.012 32.708 32.600 0.159 0.000 1.365 253 M HN 0.253 nan 8.290 nan 0.000 0.406 254 L N -1.403 119.895 121.223 0.125 0.000 2.162 254 L HA -0.154 4.194 4.340 0.012 0.000 0.205 254 L C 1.868 178.751 176.870 0.022 0.000 1.086 254 L CA 0.642 55.525 54.840 0.070 0.000 0.778 254 L CB -0.845 41.236 42.059 0.036 0.000 0.928 254 L HN 0.220 nan 8.230 nan 0.000 0.446 255 D N 0.422 120.836 120.400 0.023 0.000 2.144 255 D HA -0.164 4.484 4.640 0.012 0.000 0.199 255 D C 2.115 178.386 176.300 -0.048 0.000 0.984 255 D CA 1.411 55.406 54.000 -0.008 0.000 0.834 255 D CB 0.002 40.806 40.800 0.007 0.000 0.955 255 D HN 0.308 nan 8.370 nan 0.000 0.465 256 M N -0.746 118.819 119.600 -0.058 0.000 2.659 256 M HA 0.106 4.593 4.480 0.012 0.000 0.243 256 M C 1.004 177.051 176.300 -0.422 0.000 1.111 256 M CA 0.529 55.706 55.300 -0.204 0.000 1.070 256 M CB 0.535 33.035 32.600 -0.167 0.000 1.525 256 M HN 0.060 nan 8.290 nan 0.000 0.517 257 G N 0.008 108.656 108.800 -0.253 0.000 2.137 257 G HA2 -0.255 3.713 3.960 0.012 0.000 0.237 257 G HA3 -0.255 3.713 3.960 0.012 0.000 0.237 257 G C 0.173 174.941 174.900 -0.221 0.000 1.002 257 G CA -0.381 44.584 45.100 -0.225 0.000 0.702 257 G HN 0.451 nan 8.290 nan 0.000 0.515 258 F N 0.682 120.637 119.950 0.008 0.000 2.804 258 F HA 0.248 4.780 4.527 0.007 0.000 0.303 258 F C 2.010 177.823 175.800 0.023 0.000 1.154 258 F CA 0.745 58.752 58.000 0.012 0.000 1.401 258 F CB 0.116 39.122 39.000 0.011 0.000 1.106 258 F HN 0.486 nan 8.300 nan 0.000 0.568 259 E N 1.228 121.522 120.200 0.156 0.000 2.077 259 E HA -0.175 4.182 4.350 0.012 0.000 0.193 259 E C -0.597 176.080 176.600 0.128 0.000 0.989 259 E CA 1.251 57.731 56.400 0.134 0.000 0.800 259 E CB -0.712 29.033 29.700 0.075 0.000 0.746 259 E HN 0.172 nan 8.360 nan 0.000 0.452 260 P HA -0.151 nan 4.420 nan 0.000 0.215 260 P C 0.984 178.343 177.300 0.098 0.000 1.153 260 P CA 1.433 64.584 63.100 0.085 0.000 0.853 260 P CB 0.021 31.755 31.700 0.057 0.000 0.788 261 Q N -0.751 119.124 119.800 0.125 0.000 2.050 261 Q HA -0.098 4.250 4.340 0.012 0.000 0.202 261 Q C 2.193 178.231 176.000 0.062 0.000 0.980 261 Q CA 1.332 57.199 55.803 0.107 0.000 0.840 261 Q CB -0.908 27.930 28.738 0.168 0.000 0.898 261 Q HN 0.233 nan 8.270 nan 0.000 0.424 262 I N 0.027 120.644 120.570 0.078 0.000 2.286 262 I HA -0.315 3.863 4.170 0.012 0.000 0.248 262 I C 2.289 178.400 176.117 -0.010 0.000 1.115 262 I CA 1.128 62.435 61.300 0.011 0.000 1.392 262 I CB -0.189 37.834 38.000 0.038 0.000 1.065 262 I HN 0.146 nan 8.210 nan 0.000 0.418 263 R N 0.726 121.293 120.500 0.111 0.000 2.083 263 R HA -0.214 4.134 4.340 0.012 0.000 0.237 263 R C 2.381 178.716 176.300 0.057 0.000 1.137 263 R CA 1.580 57.772 56.100 0.154 0.000 0.951 263 R CB -0.291 30.134 30.300 0.208 0.000 0.851 263 R HN 0.242 nan 8.270 nan 0.000 0.434 264 K N 0.720 121.148 120.400 0.047 0.000 2.152 264 K HA -0.161 4.166 4.320 0.012 0.000 0.206 264 K C 1.923 178.524 176.600 0.001 0.000 1.048 264 K CA 1.326 57.630 56.287 0.029 0.000 0.933 264 K CB -0.041 32.478 32.500 0.033 0.000 0.721 264 K HN 0.125 nan 8.250 nan 0.000 0.447 265 I N 0.197 120.753 120.570 -0.024 0.000 2.110 265 I HA -0.276 3.901 4.170 0.012 0.000 0.236 265 I C 2.200 178.270 176.117 -0.079 0.000 1.068 265 I CA 0.965 62.234 61.300 -0.052 0.000 1.333 265 I CB -0.258 37.696 38.000 -0.077 0.000 1.054 265 I HN -0.061 nan 8.210 nan 0.000 0.402 266 V N 0.722 120.547 119.914 -0.148 0.000 2.332 266 V HA -0.312 3.816 4.120 0.012 0.000 0.248 266 V C 1.962 177.999 176.094 -0.095 0.000 1.055 266 V CA 1.931 64.110 62.300 -0.201 0.000 1.038 266 V CB -0.817 30.718 31.823 -0.479 0.000 0.651 266 V HN 0.423 nan 8.190 nan 0.000 0.450 267 D N -0.028 120.350 120.400 -0.037 0.000 2.280 267 D HA -0.206 4.441 4.640 0.012 0.000 0.206 267 D C 2.057 178.359 176.300 0.003 0.000 0.988 267 D CA 1.208 55.213 54.000 0.009 0.000 0.886 267 D CB -0.185 40.634 40.800 0.032 0.000 0.914 267 D HN 0.594 nan 8.370 nan 0.000 0.473 268 Q N -0.440 119.355 119.800 -0.009 0.000 2.280 268 Q HA 0.223 4.571 4.340 0.012 0.000 0.201 268 Q C 0.196 176.193 176.000 -0.005 0.000 0.890 268 Q CA -0.009 55.793 55.803 -0.002 0.000 0.947 268 Q CB 0.960 29.698 28.738 0.000 0.000 1.081 268 Q HN 0.266 nan 8.270 nan 0.000 0.502 269 I N 2.823 123.383 120.570 -0.016 0.000 2.312 269 I HA 0.195 4.373 4.170 0.012 0.000 0.290 269 I C 0.069 176.188 176.117 0.002 0.000 1.008 269 I CA -0.998 60.294 61.300 -0.014 0.000 1.226 269 I CB 0.950 38.925 38.000 -0.043 0.000 1.371 269 I HN 0.152 nan 8.210 nan 0.000 0.468 270 R N 7.624 128.134 120.500 0.016 0.000 2.587 270 R HA -0.014 4.334 4.340 0.012 0.000 0.268 270 R C -1.837 174.480 176.300 0.028 0.000 0.978 270 R CA -0.539 55.577 56.100 0.026 0.000 1.097 270 R CB -0.309 30.011 30.300 0.034 0.000 0.917 270 R HN 0.374 nan 8.270 nan 0.000 0.414 271 P HA -0.185 nan 4.420 nan 0.000 0.218 271 P C -0.202 177.122 177.300 0.041 0.000 1.149 271 P CA 1.301 64.422 63.100 0.035 0.000 0.817 271 P CB -0.115 31.606 31.700 0.036 0.000 0.785 272 D N 1.060 121.489 120.400 0.048 0.000 2.841 272 D HA -0.026 4.621 4.640 0.012 0.000 0.244 272 D C 0.208 176.551 176.300 0.072 0.000 1.228 272 D CA -0.252 53.784 54.000 0.060 0.000 0.872 272 D CB -0.621 40.218 40.800 0.065 0.000 1.082 272 D HN 0.347 nan 8.370 nan 0.000 0.457 273 R N -0.560 119.970 120.500 0.051 0.000 2.404 273 R HA 0.334 4.681 4.340 0.012 0.000 0.291 273 R C -0.023 176.286 176.300 0.015 0.000 1.025 273 R CA -0.897 55.227 56.100 0.039 0.000 0.991 273 R CB 1.236 31.537 30.300 0.001 0.000 1.053 273 R HN -0.028 nan 8.270 nan 0.000 0.479 274 Q N 1.906 121.704 119.800 -0.004 0.000 2.267 274 Q HA 0.192 4.539 4.340 0.012 0.000 0.255 274 Q C -1.027 174.855 176.000 -0.197 0.000 0.923 274 Q CA -0.190 55.571 55.803 -0.070 0.000 0.925 274 Q CB 1.355 30.063 28.738 -0.050 0.000 1.195 274 Q HN 0.749 nan 8.270 nan 0.000 0.417 275 T N 4.510 118.963 114.554 -0.170 0.000 2.861 275 T HA 0.585 4.942 4.350 0.012 0.000 0.287 275 T C -1.234 173.339 174.700 -0.213 0.000 1.003 275 T CA -0.586 61.394 62.100 -0.201 0.000 0.977 275 T CB 0.825 69.617 68.868 -0.126 0.000 0.996 275 T HN 0.445 nan 8.240 nan 0.000 0.448 276 L N 2.931 124.009 121.223 -0.243 0.000 2.406 276 L HA 0.616 4.963 4.340 0.012 0.000 0.272 276 L C -0.340 176.340 176.870 -0.316 0.000 0.980 276 L CA -0.498 54.182 54.840 -0.266 0.000 0.831 276 L CB 1.705 43.721 42.059 -0.071 0.000 1.253 276 L HN 0.533 nan 8.230 nan 0.000 0.406 277 M N 1.922 121.213 119.600 -0.516 0.000 2.537 277 M HA 0.584 5.072 4.480 0.012 0.000 0.324 277 M C -1.564 174.302 176.300 -0.723 0.000 1.187 277 M CA -0.200 54.876 55.300 -0.374 0.000 0.993 277 M CB 2.000 34.486 32.600 -0.189 0.000 1.666 277 M HN 0.460 nan 8.290 nan 0.000 0.461 278 W N 0.323 121.604 121.300 -0.031 0.000 3.129 278 W HA 0.655 5.322 4.660 0.011 0.000 0.333 278 W C -0.618 175.926 176.519 0.041 0.000 1.141 278 W CA -0.471 56.882 57.345 0.012 0.000 1.224 278 W CB 1.866 31.339 29.460 0.022 0.000 1.393 278 W HN 0.506 nan 8.180 nan 0.000 0.499 279 S N 0.510 116.363 115.700 0.256 0.000 2.547 279 S HA 0.650 5.128 4.470 0.012 0.000 0.270 279 S C 0.118 174.821 174.600 0.172 0.000 1.150 279 S CA 0.095 58.411 58.200 0.194 0.000 0.850 279 S CB 1.459 64.775 63.200 0.193 0.000 1.118 279 S HN 0.698 nan 8.310 nan 0.000 0.461 280 A N 1.703 124.607 122.820 0.140 0.000 2.132 280 A HA 0.384 4.711 4.320 0.012 0.000 0.213 280 A C 0.941 178.596 177.584 0.119 0.000 1.154 280 A CA 1.294 53.398 52.037 0.111 0.000 0.753 280 A CB -0.491 18.560 19.000 0.086 0.000 0.826 280 A HN 1.159 nan 8.150 nan 0.000 0.469 281 T N -6.071 108.574 114.554 0.152 0.000 2.883 281 T HA 0.464 4.821 4.350 0.012 0.000 0.296 281 T C -0.885 173.994 174.700 0.299 0.000 1.117 281 T CA -0.611 61.597 62.100 0.181 0.000 1.006 281 T CB 1.360 70.299 68.868 0.119 0.000 1.191 281 T HN 0.379 nan 8.240 nan 0.000 0.508 282 W N 3.816 125.144 121.300 0.045 0.000 1.950 282 W HA 0.336 5.003 4.660 0.013 0.000 0.289 282 W C -2.522 174.003 176.519 0.011 0.000 0.883 282 W CA -1.828 55.542 57.345 0.042 0.000 2.031 282 W CB 0.803 30.322 29.460 0.098 0.000 2.266 282 W HN 0.679 nan 8.180 nan 0.000 0.400 283 P HA 0.197 nan 4.420 nan 0.000 0.280 283 P C 0.750 177.797 177.300 -0.422 0.000 1.272 283 P CA -0.076 62.881 63.100 -0.239 0.000 0.819 283 P CB 1.990 33.620 31.700 -0.116 0.000 1.122 284 K N 0.810 121.018 120.400 -0.320 0.000 2.032 284 K HA -0.279 4.049 4.320 0.012 0.000 0.218 284 K C 1.694 178.111 176.600 -0.306 0.000 1.054 284 K CA 2.562 58.661 56.287 -0.313 0.000 0.941 284 K CB -0.394 31.990 32.500 -0.192 0.000 0.720 284 K HN 0.365 nan 8.250 nan 0.000 0.449 285 E N 0.027 120.098 120.200 -0.215 0.000 2.114 285 E HA -0.206 4.151 4.350 0.012 0.000 0.199 285 E C 1.982 178.465 176.600 -0.196 0.000 1.008 285 E CA 1.772 58.071 56.400 -0.169 0.000 0.810 285 E CB -0.253 29.383 29.700 -0.107 0.000 0.739 285 E HN 0.185 nan 8.360 nan 0.000 0.456 286 V N 0.429 120.199 119.914 -0.240 0.000 2.346 286 V HA -0.163 3.964 4.120 0.012 0.000 0.244 286 V C 2.389 178.263 176.094 -0.367 0.000 1.037 286 V CA 1.708 63.882 62.300 -0.210 0.000 1.029 286 V CB -0.468 31.290 31.823 -0.108 0.000 0.663 286 V HN 0.171 nan 8.190 nan 0.000 0.454 287 R N 0.006 120.039 120.500 -0.778 0.000 2.103 287 R HA -0.239 4.109 4.340 0.012 0.000 0.242 287 R C 2.361 178.440 176.300 -0.367 0.000 1.142 287 R CA 2.026 57.568 56.100 -0.931 0.000 0.960 287 R CB -0.182 29.427 30.300 -1.152 0.000 0.858 287 R HN 0.610 nan 8.270 nan 0.000 0.439 288 Q N -0.099 119.515 119.800 -0.310 0.000 2.119 288 Q HA -0.160 4.188 4.340 0.012 0.000 0.201 288 Q C 2.133 177.977 176.000 -0.260 0.000 0.972 288 Q CA 1.033 56.700 55.803 -0.226 0.000 0.847 288 Q CB -0.072 28.546 28.738 -0.201 0.000 0.903 288 Q HN 0.232 nan 8.270 nan 0.000 0.433 289 L N 0.838 121.903 121.223 -0.263 0.000 2.012 289 L HA -0.180 4.168 4.340 0.012 0.000 0.210 289 L C 2.245 178.946 176.870 -0.283 0.000 1.073 289 L CA 2.014 56.661 54.840 -0.321 0.000 0.748 289 L CB -0.909 41.090 42.059 -0.099 0.000 0.891 289 L HN 0.152 nan 8.230 nan 0.000 0.431 290 A N -0.944 121.765 122.820 -0.185 0.000 1.883 290 A HA -0.214 4.114 4.320 0.012 0.000 0.217 290 A C 2.117 179.573 177.584 -0.213 0.000 1.186 290 A CA 1.838 53.722 52.037 -0.254 0.000 0.624 290 A CB -0.560 18.222 19.000 -0.365 0.000 0.822 290 A HN 0.515 nan 8.150 nan 0.000 0.444 291 E N 0.083 120.217 120.200 -0.110 0.000 2.150 291 E HA -0.152 4.205 4.350 0.012 0.000 0.193 291 E C 1.268 177.831 176.600 -0.062 0.000 0.985 291 E CA 1.285 57.694 56.400 0.015 0.000 0.814 291 E CB -0.373 29.341 29.700 0.023 0.000 0.752 291 E HN 0.597 nan 8.360 nan 0.000 0.466 292 D N -0.647 119.616 120.400 -0.227 0.000 2.194 292 D HA -0.043 4.604 4.640 0.012 0.000 0.204 292 D C 1.296 177.501 176.300 -0.157 0.000 0.964 292 D CA 0.658 54.477 54.000 -0.301 0.000 0.846 292 D CB -0.042 40.397 40.800 -0.603 0.000 0.962 292 D HN 0.131 nan 8.370 nan 0.000 0.490 293 F N -0.023 119.904 119.950 -0.038 0.000 2.653 293 F HA 0.304 4.837 4.527 0.011 0.000 0.288 293 F C 0.960 176.735 175.800 -0.043 0.000 1.121 293 F CA -0.214 57.760 58.000 -0.044 0.000 1.384 293 F CB -0.065 38.895 39.000 -0.067 0.000 1.115 293 F HN -0.203 nan 8.300 nan 0.000 0.599 294 L N 0.409 121.708 121.223 0.127 0.000 2.375 294 L HA 0.430 4.777 4.340 0.012 0.000 0.268 294 L C -0.355 176.607 176.870 0.155 0.000 1.058 294 L CA -0.891 54.002 54.840 0.088 0.000 0.803 294 L CB 1.322 43.354 42.059 -0.045 0.000 1.212 294 L HN -0.215 nan 8.230 nan 0.000 0.451 295 K N 0.862 121.352 120.400 0.150 0.000 2.307 295 K HA 0.186 4.513 4.320 0.012 0.000 0.263 295 K C -0.732 175.963 176.600 0.158 0.000 0.973 295 K CA -0.656 55.714 56.287 0.139 0.000 0.846 295 K CB 1.060 33.614 32.500 0.091 0.000 1.100 295 K HN 0.449 nan 8.250 nan 0.000 0.438 296 D N 2.742 123.227 120.400 0.141 0.000 2.704 296 D HA -0.214 4.434 4.640 0.012 0.000 0.232 296 D C -0.881 175.462 176.300 0.072 0.000 1.183 296 D CA 0.821 54.870 54.000 0.082 0.000 0.647 296 D CB -0.679 40.163 40.800 0.070 0.000 1.013 296 D HN 0.505 nan 8.370 nan 0.000 0.415 297 Y N -1.375 118.944 120.300 0.031 0.000 2.314 297 Y HA 0.506 5.064 4.550 0.013 0.000 0.334 297 Y C 0.724 176.619 175.900 -0.009 0.000 1.266 297 Y CA -1.254 56.848 58.100 0.002 0.000 1.391 297 Y CB 0.613 39.066 38.460 -0.012 0.000 1.306 297 Y HN -0.055 nan 8.280 nan 0.000 0.558 298 I N 2.813 123.456 120.570 0.121 0.000 2.440 298 I HA 0.123 4.301 4.170 0.012 0.000 0.294 298 I C -0.523 175.672 176.117 0.131 0.000 0.995 298 I CA -0.506 60.816 61.300 0.037 0.000 1.306 298 I CB 0.563 38.568 38.000 0.008 0.000 1.407 298 I HN 0.793 nan 8.210 nan 0.000 0.501 299 H N 6.320 125.335 119.070 -0.092 0.000 2.685 299 H HA 0.577 5.141 4.556 0.012 0.000 0.307 299 H C -1.009 174.187 175.328 -0.220 0.000 1.017 299 H CA -0.414 55.522 56.048 -0.187 0.000 1.237 299 H CB 0.644 30.249 29.762 -0.262 0.000 1.409 299 H HN 0.437 nan 8.280 nan 0.000 0.488 300 I N 4.614 124.921 120.570 -0.438 0.000 2.336 300 I HA 0.224 4.401 4.170 0.012 0.000 0.292 300 I C -0.035 175.757 176.117 -0.543 0.000 0.991 300 I CA -0.617 60.443 61.300 -0.400 0.000 1.227 300 I CB 1.266 39.139 38.000 -0.211 0.000 1.366 300 I HN 0.600 nan 8.210 nan 0.000 0.466 301 N N 6.632 125.044 118.700 -0.481 0.000 2.361 301 N HA 0.547 5.294 4.740 0.012 0.000 0.302 301 N C -1.301 174.093 175.510 -0.193 0.000 1.074 301 N CA -0.504 52.332 53.050 -0.356 0.000 0.850 301 N CB 1.283 39.563 38.487 -0.344 0.000 1.228 301 N HN 0.338 nan 8.380 nan 0.000 0.491 302 I N 2.546 123.038 120.570 -0.129 0.000 2.439 302 I HA 0.676 4.853 4.170 0.012 0.000 0.283 302 I C 0.538 176.615 176.117 -0.065 0.000 1.023 302 I CA -0.345 60.900 61.300 -0.091 0.000 1.100 302 I CB 0.297 38.255 38.000 -0.071 0.000 1.238 302 I HN 0.734 nan 8.210 nan 0.000 0.445 303 G N 3.821 112.581 108.800 -0.066 0.000 2.333 303 G HA2 0.425 4.393 3.960 0.012 0.000 0.330 303 G HA3 0.425 4.393 3.960 0.012 0.000 0.330 303 G C -0.741 174.133 174.900 -0.043 0.000 1.465 303 G CA -0.316 44.756 45.100 -0.045 0.000 0.996 303 G HN 0.795 nan 8.290 nan 0.000 0.655 304 A N 0.000 122.801 122.820 -0.032 0.000 2.254 304 A HA 0.000 4.327 4.320 0.012 0.000 0.244 304 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 304 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486