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_B 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 55.811 55.803 0.013 0.000 1.022 71 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 72 E N 1.811 122.023 120.200 0.021 0.000 2.160 72 E HA -0.122 4.226 4.350 -0.002 0.000 0.195 72 E C 1.468 178.101 176.600 0.056 0.000 0.991 72 E CA 1.433 57.852 56.400 0.031 0.000 0.810 72 E CB 0.196 29.903 29.700 0.011 0.000 0.742 72 E HN 0.524 nan 8.360 nan 0.000 0.466 73 V N 1.115 121.053 119.914 0.041 0.000 2.379 73 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 73 V C 2.428 178.579 176.094 0.095 0.000 1.044 73 V CA 1.817 64.154 62.300 0.062 0.000 1.036 73 V CB -0.418 31.423 31.823 0.029 0.000 0.664 73 V HN 0.168 nan 8.190 nan 0.000 0.453 74 E N 0.597 120.831 120.200 0.055 0.000 2.031 74 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 74 E C 2.286 178.911 176.600 0.043 0.000 0.994 74 E CA 2.131 58.554 56.400 0.038 0.000 0.800 74 E CB -0.684 29.027 29.700 0.018 0.000 0.752 74 E HN 0.460 nan 8.360 nan 0.000 0.447 75 T N -0.436 114.148 114.554 0.051 0.000 2.699 75 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 75 T C 1.475 176.209 174.700 0.057 0.000 1.036 75 T CA 1.684 63.811 62.100 0.045 0.000 1.147 75 T CB -0.577 68.322 68.868 0.052 0.000 0.862 75 T HN 0.362 nan 8.240 nan 0.000 0.446 76 Y N 1.317 121.608 120.300 -0.015 0.000 2.184 76 Y HA -0.027 4.522 4.550 -0.002 0.000 0.290 76 Y C 2.610 178.496 175.900 -0.025 0.000 1.129 76 Y CA 1.249 59.338 58.100 -0.018 0.000 1.144 76 Y CB -0.089 38.362 38.460 -0.016 0.000 0.995 76 Y HN -0.000 nan 8.280 nan 0.000 0.513 77 R N -0.083 120.470 120.500 0.088 0.000 2.094 77 R HA -0.202 4.137 4.340 -0.002 0.000 0.239 77 R C 2.462 178.705 176.300 -0.095 0.000 1.137 77 R CA 1.946 58.042 56.100 -0.007 0.000 0.943 77 R CB -0.325 29.994 30.300 0.032 0.000 0.850 77 R HN 0.306 nan 8.270 nan 0.000 0.433 78 R N 0.160 120.620 120.500 -0.066 0.000 2.096 78 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 78 R C 2.476 178.713 176.300 -0.105 0.000 1.127 78 R CA 1.712 57.769 56.100 -0.072 0.000 0.968 78 R CB -0.268 30.006 30.300 -0.044 0.000 0.861 78 R HN 0.314 nan 8.270 nan 0.000 0.440 79 S N 0.403 116.016 115.700 -0.146 0.000 2.423 79 S HA -0.050 4.419 4.470 -0.002 0.000 0.231 79 S C 1.468 175.937 174.600 -0.218 0.000 1.014 79 S CA 0.869 58.966 58.200 -0.171 0.000 0.965 79 S CB 0.173 63.261 63.200 -0.186 0.000 0.785 79 S HN 0.097 nan 8.310 nan 0.000 0.495 80 K N 0.858 121.085 120.400 -0.289 0.000 2.373 80 K HA 0.221 4.540 4.320 -0.002 0.000 0.202 80 K C -0.287 176.217 176.600 -0.161 0.000 1.025 80 K CA 0.157 56.286 56.287 -0.264 0.000 1.115 80 K CB 0.103 32.358 32.500 -0.409 0.000 0.858 80 K HN 0.574 nan 8.250 nan 0.000 0.525 81 E N 0.857 120.980 120.200 -0.128 0.000 2.476 81 E HA -0.211 4.138 4.350 -0.002 0.000 0.251 81 E C -0.506 176.045 176.600 -0.082 0.000 1.130 81 E CA 0.397 56.743 56.400 -0.089 0.000 0.736 81 E CB -1.901 27.756 29.700 -0.072 0.000 1.298 81 E HN 0.353 nan 8.360 nan 0.000 0.400 82 I N 1.462 121.982 120.570 -0.085 0.000 2.304 82 I HA 0.118 4.287 4.170 -0.002 0.000 0.291 82 I C 0.610 176.685 176.117 -0.071 0.000 1.018 82 I CA -0.038 61.223 61.300 -0.066 0.000 1.260 82 I CB 1.239 39.217 38.000 -0.037 0.000 1.390 82 I HN -0.107 nan 8.210 nan 0.000 0.475 83 T N 6.379 120.875 114.554 -0.097 0.000 2.794 83 T HA 0.502 4.851 4.350 -0.002 0.000 0.280 83 T C -0.173 174.428 174.700 -0.166 0.000 0.987 83 T CA -0.567 61.455 62.100 -0.131 0.000 0.993 83 T CB 1.635 70.401 68.868 -0.169 0.000 0.939 83 T HN 0.403 nan 8.240 nan 0.000 0.449 84 V N 1.696 121.522 119.914 -0.148 0.000 2.628 84 V HA 0.803 4.922 4.120 -0.002 0.000 0.306 84 V C -0.619 175.363 176.094 -0.186 0.000 1.045 84 V CA -1.114 61.095 62.300 -0.152 0.000 0.905 84 V CB 1.903 33.677 31.823 -0.082 0.000 0.997 84 V HN 0.772 nan 8.190 nan 0.000 0.436 85 R N 2.130 122.504 120.500 -0.209 0.000 2.686 85 R HA 0.828 5.167 4.340 -0.002 0.000 0.283 85 R C 0.021 176.204 176.300 -0.195 0.000 0.978 85 R CA -0.105 55.873 56.100 -0.204 0.000 0.897 85 R CB 2.100 32.256 30.300 -0.240 0.000 1.192 85 R HN 1.714 nan 8.270 nan 0.000 0.457 86 G N 1.233 109.880 108.800 -0.255 0.000 2.462 86 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.685 86 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.685 86 G C -1.362 173.364 174.900 -0.290 0.000 1.295 86 G CA -0.997 43.900 45.100 -0.338 0.000 0.941 86 G HN 0.588 nan 8.290 nan 0.000 0.554 87 H N 1.484 120.510 119.070 -0.073 0.000 2.690 87 H HA 0.313 4.868 4.556 -0.002 0.000 0.314 87 H C 0.938 176.249 175.328 -0.028 0.000 1.069 87 H CA 0.457 56.478 56.048 -0.045 0.000 1.436 87 H CB 0.776 30.515 29.762 -0.038 0.000 1.462 87 H HN 0.612 nan 8.280 nan 0.000 0.511 88 N N 0.738 119.497 118.700 0.098 0.000 2.738 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.249 88 N C -0.170 175.362 175.510 0.038 0.000 1.047 88 N CA 0.334 53.419 53.050 0.059 0.000 0.707 88 N CB -1.672 36.850 38.487 0.059 0.000 0.937 88 N HN 0.557 nan 8.380 nan 0.000 0.545 89 C N 1.937 121.249 119.300 0.019 0.000 2.648 89 C HA 0.243 4.702 4.460 -0.002 0.000 0.415 89 C C -1.009 173.994 174.990 0.022 0.000 1.366 89 C CA -1.081 57.947 59.018 0.017 0.000 1.756 89 C CB -0.401 27.337 27.740 -0.002 0.000 2.549 89 C HN 0.371 nan 8.230 nan 0.000 0.597 90 P HA 0.179 nan 4.420 nan 0.000 0.274 90 P C -0.805 176.509 177.300 0.023 0.000 1.237 90 P CA -0.164 62.953 63.100 0.028 0.000 0.793 90 P CB 0.468 32.189 31.700 0.036 0.000 0.977 91 K N 1.880 122.287 120.400 0.013 0.000 2.485 91 K HA 0.085 4.404 4.320 -0.002 0.000 0.277 91 K C -1.757 174.844 176.600 0.003 0.000 0.990 91 K CA -0.861 55.427 56.287 0.002 0.000 0.994 91 K CB -0.574 31.917 32.500 -0.014 0.000 0.906 91 K HN 0.455 nan 8.250 nan 0.000 0.488 92 P HA -0.018 nan 4.420 nan 0.000 0.272 92 P C -0.454 176.803 177.300 -0.071 0.000 1.240 92 P CA -0.380 62.716 63.100 -0.007 0.000 0.791 92 P CB 0.526 32.238 31.700 0.020 0.000 0.978 93 V N -0.266 119.629 119.914 -0.032 0.000 2.509 93 V HA 0.239 4.358 4.120 -0.002 0.000 0.284 93 V C 1.297 177.296 176.094 -0.160 0.000 1.047 93 V CA -0.314 61.956 62.300 -0.049 0.000 0.952 93 V CB 0.570 32.431 31.823 0.063 0.000 0.988 93 V HN 0.374 nan 8.190 nan 0.000 0.469 94 L N 2.968 124.071 121.223 -0.200 0.000 2.509 94 L HA 0.294 4.633 4.340 -0.002 0.000 0.222 94 L C 0.669 177.477 176.870 -0.103 0.000 1.123 94 L CA 0.503 55.171 54.840 -0.287 0.000 0.856 94 L CB -0.512 41.393 42.059 -0.257 0.000 0.985 94 L HN 1.040 nan 8.230 nan 0.000 0.456 95 N N -3.610 115.079 118.700 -0.017 0.000 3.106 95 N HA 0.173 4.912 4.740 -0.002 0.000 0.253 95 N C -0.050 175.490 175.510 0.051 0.000 1.506 95 N CA -0.780 52.291 53.050 0.036 0.000 0.876 95 N CB 0.028 38.668 38.487 0.256 0.000 1.452 95 N HN -0.301 nan 8.380 nan 0.000 0.542 96 F N -0.794 119.207 119.950 0.085 0.000 2.293 96 F HA 0.094 4.620 4.527 -0.001 0.000 0.300 96 F C 1.335 177.018 175.800 -0.196 0.000 1.086 96 F CA 0.902 58.857 58.000 -0.074 0.000 1.375 96 F CB -0.542 38.300 39.000 -0.262 0.000 1.045 96 F HN 0.467 nan 8.300 nan 0.000 0.516 97 Y N -0.470 119.966 120.300 0.226 0.000 2.263 97 Y HA -0.134 4.415 4.550 -0.002 0.000 0.292 97 Y C 2.400 178.315 175.900 0.025 0.000 1.130 97 Y CA 1.170 59.339 58.100 0.115 0.000 1.179 97 Y CB -0.839 37.678 38.460 0.096 0.000 0.998 97 Y HN 0.080 nan 8.280 nan 0.000 0.532 98 E N 0.511 120.814 120.200 0.173 0.000 2.268 98 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 98 E C 2.201 178.764 176.600 -0.062 0.000 0.995 98 E CA 0.698 57.129 56.400 0.052 0.000 0.836 98 E CB -0.118 29.610 29.700 0.046 0.000 0.763 98 E HN 0.454 nan 8.360 nan 0.000 0.491 99 A N 1.211 123.937 122.820 -0.156 0.000 2.015 99 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 99 A C 1.120 178.349 177.584 -0.592 0.000 1.163 99 A CA 1.041 52.789 52.037 -0.482 0.000 0.646 99 A CB -0.301 18.155 19.000 -0.907 0.000 0.806 99 A HN 0.482 nan 8.150 nan 0.000 0.448 100 N N -2.412 116.088 118.700 -0.332 0.000 2.758 100 N HA -0.158 4.581 4.740 -0.002 0.000 0.248 100 N C -0.734 174.669 175.510 -0.178 0.000 1.076 100 N CA 0.422 53.366 53.050 -0.176 0.000 0.696 100 N CB -2.169 36.252 38.487 -0.110 0.000 0.979 100 N HN 0.259 nan 8.380 nan 0.000 0.550 101 F N 0.286 120.175 119.950 -0.101 0.000 2.440 101 F HA 0.383 4.909 4.527 -0.002 0.000 0.323 101 F C -0.941 174.824 175.800 -0.059 0.000 1.192 101 F CA -1.519 56.408 58.000 -0.122 0.000 1.252 101 F CB -0.301 38.575 39.000 -0.206 0.000 1.214 101 F HN 0.069 nan 8.300 nan 0.000 0.578 102 P HA 0.148 nan 4.420 nan 0.000 0.272 102 P C -0.051 177.293 177.300 0.073 0.000 1.230 102 P CA -0.069 63.090 63.100 0.098 0.000 0.788 102 P CB 0.509 32.254 31.700 0.075 0.000 0.949 103 A N 2.095 124.944 122.820 0.049 0.000 1.892 103 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 103 A C 1.960 179.553 177.584 0.015 0.000 1.188 103 A CA 1.950 54.006 52.037 0.032 0.000 0.631 103 A CB -1.374 17.640 19.000 0.024 0.000 0.822 103 A HN 0.563 nan 8.150 nan 0.000 0.447 104 N N 0.033 118.740 118.700 0.013 0.000 2.104 104 N HA -0.128 4.611 4.740 -0.002 0.000 0.190 104 N C 1.716 177.227 175.510 0.002 0.000 1.024 104 N CA 1.691 54.740 53.050 -0.000 0.000 0.853 104 N CB -0.546 37.943 38.487 0.004 0.000 1.008 104 N HN 0.309 nan 8.380 nan 0.000 0.424 105 V N 1.469 121.396 119.914 0.021 0.000 2.427 105 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 105 V C 2.388 178.486 176.094 0.006 0.000 1.051 105 V CA 1.080 63.405 62.300 0.042 0.000 1.048 105 V CB -0.342 31.415 31.823 -0.111 0.000 0.666 105 V HN 0.218 nan 8.190 nan 0.000 0.456 106 M N -0.161 119.433 119.600 -0.009 0.000 2.159 106 M HA -0.161 4.318 4.480 -0.002 0.000 0.263 106 M C 1.927 178.183 176.300 -0.073 0.000 1.063 106 M CA 1.534 56.809 55.300 -0.041 0.000 1.110 106 M CB -1.407 31.190 32.600 -0.006 0.000 1.374 106 M HN 0.340 nan 8.290 nan 0.000 0.411 107 D N 0.014 120.378 120.400 -0.060 0.000 2.149 107 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 107 D C 2.221 178.435 176.300 -0.143 0.000 0.990 107 D CA 1.057 55.006 54.000 -0.086 0.000 0.839 107 D CB -0.158 40.597 40.800 -0.074 0.000 0.948 107 D HN 0.184 nan 8.370 nan 0.000 0.460 108 V N 0.628 120.437 119.914 -0.175 0.000 2.302 108 V HA -0.124 3.995 4.120 -0.002 0.000 0.243 108 V C 2.512 178.438 176.094 -0.281 0.000 1.036 108 V CA 0.715 62.821 62.300 -0.324 0.000 1.020 108 V CB -0.319 31.113 31.823 -0.652 0.000 0.657 108 V HN 0.145 nan 8.190 nan 0.000 0.453 109 I N 0.882 121.372 120.570 -0.133 0.000 2.145 109 I HA -0.358 3.811 4.170 -0.002 0.000 0.244 109 I C 2.683 178.585 176.117 -0.359 0.000 1.075 109 I CA 1.822 63.002 61.300 -0.199 0.000 1.332 109 I CB -0.549 37.300 38.000 -0.253 0.000 1.033 109 I HN 0.327 nan 8.210 nan 0.000 0.410 110 A N 0.481 123.139 122.820 -0.269 0.000 1.908 110 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 110 A C 2.334 179.780 177.584 -0.231 0.000 1.181 110 A CA 1.822 53.729 52.037 -0.216 0.000 0.627 110 A CB -0.596 18.327 19.000 -0.129 0.000 0.818 110 A HN 0.343 nan 8.150 nan 0.000 0.445 111 R N -0.713 119.640 120.500 -0.246 0.000 2.189 111 R HA -0.057 4.282 4.340 -0.002 0.000 0.223 111 R C 1.960 178.076 176.300 -0.308 0.000 1.092 111 R CA 1.083 57.043 56.100 -0.234 0.000 0.989 111 R CB -0.076 30.096 30.300 -0.214 0.000 0.876 111 R HN 0.513 nan 8.270 nan 0.000 0.457 112 Q N 0.458 119.965 119.800 -0.489 0.000 2.369 112 Q HA -0.029 4.310 4.340 -0.002 0.000 0.206 112 Q C 0.065 175.665 176.000 -0.666 0.000 0.963 112 Q CA 0.436 55.788 55.803 -0.751 0.000 0.894 112 Q CB -0.117 27.669 28.738 -1.587 0.000 0.965 112 Q HN 0.261 nan 8.270 nan 0.000 0.475 113 N N 0.109 118.551 118.700 -0.431 0.000 2.735 113 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 113 N C -1.101 174.390 175.510 -0.030 0.000 1.083 113 N CA 0.539 53.483 53.050 -0.177 0.000 0.703 113 N CB -1.665 36.769 38.487 -0.089 0.000 1.005 113 N HN 0.139 nan 8.380 nan 0.000 0.550 114 F N 0.619 120.604 119.950 0.057 0.000 2.459 114 F HA 0.143 4.669 4.527 -0.002 0.000 0.346 114 F C 2.424 178.387 175.800 0.270 0.000 1.128 114 F CA -0.086 58.022 58.000 0.180 0.000 1.268 114 F CB 0.308 39.480 39.000 0.287 0.000 1.161 114 F HN 0.057 nan 8.300 nan 0.000 0.583 115 T N -1.820 113.014 114.554 0.467 0.000 2.939 115 T HA 0.122 4.471 4.350 -0.002 0.000 0.254 115 T C 0.219 175.144 174.700 0.376 0.000 1.041 115 T CA 0.617 62.929 62.100 0.353 0.000 1.142 115 T CB -0.114 68.881 68.868 0.213 0.000 0.874 115 T HN 0.700 nan 8.240 nan 0.000 0.452 116 E N 0.699 121.055 120.200 0.260 0.000 2.445 116 E HA 0.522 4.871 4.350 -0.002 0.000 0.279 116 E C -3.389 172.961 176.600 -0.416 0.000 1.018 116 E CA -2.668 53.643 56.400 -0.147 0.000 0.816 116 E CB 0.767 30.435 29.700 -0.052 0.000 1.356 116 E HN -0.051 nan 8.360 nan 0.000 0.462 117 P HA 0.055 nan 4.420 nan 0.000 0.271 117 P C -0.071 177.077 177.300 -0.254 0.000 1.216 117 P CA 0.037 62.859 63.100 -0.462 0.000 0.776 117 P CB 0.555 32.042 31.700 -0.355 0.000 0.881 118 T N -0.606 113.786 114.554 -0.269 0.000 2.748 118 T HA 0.243 4.592 4.350 -0.002 0.000 0.304 118 T C 1.463 176.054 174.700 -0.181 0.000 1.041 118 T CA 0.094 62.069 62.100 -0.209 0.000 1.033 118 T CB 0.259 68.990 68.868 -0.229 0.000 0.995 118 T HN 0.335 nan 8.240 nan 0.000 0.536 119 A N 1.137 123.882 122.820 -0.126 0.000 1.883 119 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 119 A C 2.299 179.832 177.584 -0.084 0.000 1.186 119 A CA 1.371 53.357 52.037 -0.085 0.000 0.624 119 A CB -0.941 18.004 19.000 -0.092 0.000 0.822 119 A HN 0.781 nan 8.150 nan 0.000 0.444 120 I N 0.119 120.625 120.570 -0.107 0.000 2.252 120 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 120 I C 2.383 178.389 176.117 -0.184 0.000 1.102 120 I CA 1.551 62.812 61.300 -0.065 0.000 1.385 120 I CB -1.205 36.796 38.000 0.002 0.000 1.064 120 I HN 0.460 nan 8.210 nan 0.000 0.414 121 Q N 0.217 119.752 119.800 -0.443 0.000 1.993 121 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 121 Q C 2.344 177.977 176.000 -0.613 0.000 0.984 121 Q CA 2.229 57.438 55.803 -0.991 0.000 0.837 121 Q CB -0.434 27.421 28.738 -1.470 0.000 0.902 121 Q HN 0.583 nan 8.270 nan 0.000 0.423 122 A N 0.684 123.319 122.820 -0.308 0.000 1.915 122 A HA -0.332 3.987 4.320 -0.002 0.000 0.220 122 A C 2.048 179.654 177.584 0.038 0.000 1.198 122 A CA 2.234 54.246 52.037 -0.041 0.000 0.647 122 A CB -0.612 18.443 19.000 0.091 0.000 0.825 122 A HN 0.319 nan 8.150 nan 0.000 0.456 123 Q N -1.182 118.635 119.800 0.029 0.000 2.376 123 Q HA 0.182 4.521 4.340 -0.002 0.000 0.206 123 Q C 1.816 177.871 176.000 0.091 0.000 0.921 123 Q CA 1.382 57.224 55.803 0.065 0.000 0.911 123 Q CB -0.508 28.263 28.738 0.055 0.000 1.032 123 Q HN 0.484 nan 8.270 nan 0.000 0.510 124 G N -0.730 108.122 108.800 0.086 0.000 2.426 124 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.214 124 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.214 124 G C 0.849 175.946 174.900 0.328 0.000 1.156 124 G CA 0.302 45.528 45.100 0.209 0.000 0.802 124 G HN 0.278 nan 8.290 nan 0.000 0.534 125 W N 1.949 123.369 121.300 0.199 0.000 2.333 125 W HA -0.010 4.649 4.660 -0.001 0.000 0.316 125 W C -0.035 176.555 176.519 0.119 0.000 1.215 125 W CA 1.644 59.103 57.345 0.190 0.000 1.278 125 W CB -1.798 27.765 29.460 0.171 0.000 1.154 125 W HN 0.255 nan 8.180 nan 0.000 0.486 126 P HA -0.112 nan 4.420 nan 0.000 0.218 126 P C 1.870 179.260 177.300 0.150 0.000 1.149 126 P CA 1.552 64.750 63.100 0.164 0.000 0.817 126 P CB -0.130 31.634 31.700 0.108 0.000 0.785 127 V N 1.117 121.132 119.914 0.168 0.000 2.261 127 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 127 V C 2.861 179.058 176.094 0.172 0.000 1.047 127 V CA 2.409 64.793 62.300 0.140 0.000 1.015 127 V CB -1.721 30.174 31.823 0.120 0.000 0.642 127 V HN 0.109 nan 8.190 nan 0.000 0.446 128 A N -0.161 122.812 122.820 0.254 0.000 1.858 128 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 128 A C 2.192 179.941 177.584 0.275 0.000 1.190 128 A CA 1.898 54.121 52.037 0.311 0.000 0.617 128 A CB -0.674 18.606 19.000 0.468 0.000 0.827 128 A HN 0.502 nan 8.150 nan 0.000 0.443 129 L N 0.000 121.363 121.223 0.232 0.000 2.187 129 L HA -0.159 4.180 4.340 -0.002 0.000 0.213 129 L C 2.344 179.267 176.870 0.089 0.000 1.100 129 L CA 1.329 56.250 54.840 0.134 0.000 0.765 129 L CB -0.325 41.764 42.059 0.049 0.000 0.904 129 L HN 0.289 nan 8.230 nan 0.000 0.437 130 S N -0.451 115.308 115.700 0.098 0.000 2.607 130 S HA 0.101 4.570 4.470 -0.002 0.000 0.224 130 S C 1.546 176.200 174.600 0.089 0.000 0.969 130 S CA 0.727 58.971 58.200 0.073 0.000 0.927 130 S CB 0.203 63.443 63.200 0.067 0.000 0.772 130 S HN 0.675 nan 8.310 nan 0.000 0.533 131 G N 0.719 109.597 108.800 0.130 0.000 2.159 131 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.256 131 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.256 131 G C -0.111 174.855 174.900 0.110 0.000 0.977 131 G CA -0.240 44.946 45.100 0.145 0.000 0.652 131 G HN 0.328 nan 8.290 nan 0.000 0.531 132 L N 1.026 122.307 121.223 0.098 0.000 2.453 132 L HA 0.541 4.880 4.340 -0.002 0.000 0.261 132 L C 0.576 177.479 176.870 0.055 0.000 1.179 132 L CA -0.614 54.272 54.840 0.076 0.000 0.813 132 L CB 0.514 42.617 42.059 0.075 0.000 1.110 132 L HN 0.086 nan 8.230 nan 0.000 0.466 133 D N 1.578 122.008 120.400 0.050 0.000 2.313 133 D HA 0.661 5.300 4.640 -0.002 0.000 0.247 133 D C 0.053 176.373 176.300 0.033 0.000 1.094 133 D CA 0.156 54.168 54.000 0.019 0.000 0.925 133 D CB 0.997 41.829 40.800 0.053 0.000 1.188 133 D HN 0.458 nan 8.370 nan 0.000 0.430 134 M N -1.679 117.878 119.600 -0.071 0.000 2.833 134 M HA 0.568 5.047 4.480 -0.002 0.000 0.270 134 M C -1.895 174.207 176.300 -0.330 0.000 1.209 134 M CA -1.030 54.205 55.300 -0.108 0.000 0.826 134 M CB 1.637 34.153 32.600 -0.139 0.000 1.657 134 M HN -0.044 nan 8.290 nan 0.000 0.492 135 V N 0.847 120.562 119.914 -0.332 0.000 2.540 135 V HA 0.856 4.974 4.120 -0.002 0.000 0.302 135 V C 0.084 175.853 176.094 -0.542 0.000 1.035 135 V CA -0.399 61.587 62.300 -0.522 0.000 0.873 135 V CB 1.697 33.192 31.823 -0.546 0.000 0.992 135 V HN 0.995 nan 8.190 nan 0.000 0.428 136 G N 3.036 111.422 108.800 -0.690 0.000 2.468 136 G HA2 0.573 4.532 3.960 -0.002 0.000 0.315 136 G HA3 0.573 4.532 3.960 -0.002 0.000 0.315 136 G C -0.950 173.901 174.900 -0.081 0.000 1.203 136 G CA -0.380 44.508 45.100 -0.353 0.000 0.962 136 G HN 0.547 nan 8.290 nan 0.000 0.476 137 V N 2.008 121.892 119.914 -0.050 0.000 2.328 137 V HA 0.745 4.864 4.120 -0.002 0.000 0.278 137 V C 0.384 176.514 176.094 0.059 0.000 1.021 137 V CA -0.405 61.908 62.300 0.023 0.000 0.838 137 V CB 0.509 32.332 31.823 0.000 0.000 0.999 137 V HN 1.049 nan 8.190 nan 0.000 0.447 138 A N 4.346 127.222 122.820 0.094 0.000 2.527 138 A HA 0.820 5.139 4.320 -0.002 0.000 0.293 138 A C -0.709 176.914 177.584 0.066 0.000 1.117 138 A CA -0.744 51.335 52.037 0.069 0.000 0.723 138 A CB 1.727 20.770 19.000 0.071 0.000 1.313 138 A HN 0.517 nan 8.150 nan 0.000 0.411 139 Q N 0.517 120.341 119.800 0.041 0.000 2.382 139 Q HA 0.318 4.657 4.340 -0.002 0.000 0.229 139 Q C 0.140 176.159 176.000 0.032 0.000 1.006 139 Q CA 0.216 56.042 55.803 0.037 0.000 0.916 139 Q CB 0.546 29.298 28.738 0.024 0.000 1.235 139 Q HN 0.792 nan 8.270 nan 0.000 0.512 140 T N 0.365 114.938 114.554 0.031 0.000 2.937 140 T HA 0.245 4.594 4.350 -0.002 0.000 0.316 140 T C 0.988 175.692 174.700 0.007 0.000 1.079 140 T CA 1.014 63.128 62.100 0.023 0.000 1.131 140 T CB 0.080 68.963 68.868 0.024 0.000 1.000 140 T HN 0.778 nan 8.240 nan 0.000 0.549 141 G N 1.653 110.450 108.800 -0.003 0.000 2.162 141 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 141 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 141 G C 1.075 175.952 174.900 -0.038 0.000 0.976 141 G CA 0.433 45.523 45.100 -0.017 0.000 0.655 141 G HN 0.677 nan 8.290 nan 0.000 0.533 142 S N -0.509 115.167 115.700 -0.040 0.000 2.501 142 S HA 0.406 4.875 4.470 -0.002 0.000 0.220 142 S C 1.881 176.411 174.600 -0.116 0.000 0.997 142 S CA 1.329 59.492 58.200 -0.061 0.000 0.919 142 S CB 0.129 63.313 63.200 -0.027 0.000 0.778 142 S HN 2.202 nan 8.310 nan 0.000 0.523 143 G N 1.818 110.537 108.800 -0.135 0.000 2.215 143 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.198 143 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.198 143 G C 0.499 175.231 174.900 -0.280 0.000 1.047 143 G CA 0.131 45.104 45.100 -0.212 0.000 0.747 143 G HN 0.426 nan 8.290 nan 0.000 0.495 144 K N -0.450 119.801 120.400 -0.250 0.000 2.148 144 K HA -0.033 4.286 4.320 -0.002 0.000 0.204 144 K C 2.576 178.740 176.600 -0.726 0.000 1.050 144 K CA 1.646 57.677 56.287 -0.426 0.000 0.942 144 K CB -0.155 32.237 32.500 -0.181 0.000 0.724 144 K HN 0.394 nan 8.250 nan 0.000 0.446 145 T N 2.097 116.302 114.554 -0.582 0.000 2.643 145 T HA -0.114 4.235 4.350 -0.002 0.000 0.264 145 T C 1.837 175.974 174.700 -0.939 0.000 1.045 145 T CA 1.137 62.706 62.100 -0.886 0.000 1.155 145 T CB -0.247 68.357 68.868 -0.440 0.000 0.863 145 T HN 0.111 nan 8.240 nan 0.000 0.420 146 L N 1.082 122.013 121.223 -0.486 0.000 2.275 146 L HA -0.058 4.281 4.340 -0.002 0.000 0.215 146 L C 2.801 179.631 176.870 -0.067 0.000 1.119 146 L CA 0.603 55.280 54.840 -0.271 0.000 0.790 146 L CB -0.607 41.421 42.059 -0.052 0.000 0.919 146 L HN 0.242 nan 8.230 nan 0.000 0.443 147 S N -0.257 115.245 115.700 -0.330 0.000 2.383 147 S HA -0.223 4.245 4.470 -0.002 0.000 0.229 147 S C 1.741 176.380 174.600 0.065 0.000 1.030 147 S CA 1.935 59.970 58.200 -0.275 0.000 1.002 147 S CB -0.284 62.608 63.200 -0.514 0.000 0.829 147 S HN 0.664 nan 8.310 nan 0.000 0.467 148 Y N -0.406 119.759 120.300 -0.225 0.000 2.509 148 Y HA 0.465 5.014 4.550 -0.002 0.000 0.270 148 Y C 1.607 177.581 175.900 0.123 0.000 1.103 148 Y CA -0.173 57.960 58.100 0.054 0.000 1.278 148 Y CB -0.541 37.860 38.460 -0.099 0.000 1.087 148 Y HN 0.048 nan 8.280 nan 0.000 0.542 149 L N 0.112 121.227 121.223 -0.181 0.000 2.095 149 L HA -0.059 4.280 4.340 -0.002 0.000 0.204 149 L C 2.329 179.073 176.870 -0.210 0.000 1.080 149 L CA 0.913 55.655 54.840 -0.163 0.000 0.759 149 L CB -0.354 41.485 42.059 -0.366 0.000 0.914 149 L HN 0.280 nan 8.230 nan 0.000 0.439 150 L N -0.210 120.841 121.223 -0.285 0.000 2.056 150 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 150 L C -0.236 176.489 176.870 -0.242 0.000 1.078 150 L CA 1.218 55.719 54.840 -0.564 0.000 0.749 150 L CB -1.938 39.414 42.059 -1.179 0.000 0.901 150 L HN 0.220 nan 8.230 nan 0.000 0.433 151 P HA -0.137 nan 4.420 nan 0.000 0.220 151 P C 1.477 178.744 177.300 -0.055 0.000 1.148 151 P CA 1.549 64.762 63.100 0.189 0.000 0.803 151 P CB 0.009 31.944 31.700 0.392 0.000 0.782 152 A N -0.391 122.290 122.820 -0.231 0.000 1.902 152 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 152 A C 2.187 179.618 177.584 -0.255 0.000 1.181 152 A CA 1.482 53.161 52.037 -0.596 0.000 0.623 152 A CB -1.611 17.173 19.000 -0.359 0.000 0.818 152 A HN 0.114 nan 8.150 nan 0.000 0.443 153 I N -0.366 120.115 120.570 -0.147 0.000 2.127 153 I HA -0.246 3.923 4.170 -0.002 0.000 0.241 153 I C 2.372 178.492 176.117 0.005 0.000 1.075 153 I CA 1.398 62.655 61.300 -0.072 0.000 1.334 153 I CB -0.487 37.455 38.000 -0.097 0.000 1.040 153 I HN 0.163 nan 8.210 nan 0.000 0.405 154 V N 0.562 120.502 119.914 0.043 0.000 2.287 154 V HA -0.369 3.750 4.120 -0.002 0.000 0.248 154 V C 2.505 178.693 176.094 0.158 0.000 1.053 154 V CA 2.544 64.925 62.300 0.136 0.000 1.027 154 V CB -1.079 30.828 31.823 0.140 0.000 0.646 154 V HN 0.519 nan 8.190 nan 0.000 0.447 155 H N 0.177 119.222 119.070 -0.042 0.000 2.289 155 H HA -0.200 4.355 4.556 -0.002 0.000 0.296 155 H C 2.084 177.433 175.328 0.035 0.000 1.091 155 H CA 2.506 58.528 56.048 -0.042 0.000 1.274 155 H CB -0.248 29.388 29.762 -0.210 0.000 1.364 155 H HN 0.389 nan 8.280 nan 0.000 0.490 156 I N 0.382 120.995 120.570 0.072 0.000 2.286 156 I HA -0.281 3.888 4.170 -0.002 0.000 0.248 156 I C 1.873 178.001 176.117 0.019 0.000 1.115 156 I CA 1.082 62.404 61.300 0.037 0.000 1.392 156 I CB -0.339 37.679 38.000 0.031 0.000 1.065 156 I HN 0.395 nan 8.210 nan 0.000 0.418 157 N N 0.319 119.057 118.700 0.063 0.000 2.289 157 N HA -0.184 4.555 4.740 -0.002 0.000 0.184 157 N C 1.398 176.872 175.510 -0.061 0.000 1.016 157 N CA 1.326 54.391 53.050 0.025 0.000 0.872 157 N CB -0.398 38.115 38.487 0.043 0.000 0.973 157 N HN 0.489 nan 8.380 nan 0.000 0.433 158 H N -0.455 118.569 119.070 -0.077 0.000 2.529 158 H HA 0.263 4.819 4.556 -0.001 0.000 0.277 158 H C 0.106 175.365 175.328 -0.115 0.000 1.004 158 H CA 0.015 56.013 56.048 -0.085 0.000 1.167 158 H CB 0.312 30.022 29.762 -0.086 0.000 1.445 158 H HN 0.060 nan 8.280 nan 0.000 0.554 159 Q N 0.490 120.268 119.800 -0.038 0.000 2.241 159 Q HA 0.370 4.709 4.340 -0.002 0.000 0.262 159 Q C -2.250 173.756 176.000 0.009 0.000 1.014 159 Q CA -2.262 53.518 55.803 -0.038 0.000 0.885 159 Q CB 0.719 29.421 28.738 -0.061 0.000 1.311 159 Q HN 0.112 nan 8.270 nan 0.000 0.461 160 P HA 0.082 nan 4.420 nan 0.000 0.272 160 P C -0.393 176.973 177.300 0.110 0.000 1.223 160 P CA -0.380 62.765 63.100 0.076 0.000 0.784 160 P CB 0.259 32.003 31.700 0.073 0.000 0.923 161 F N 1.995 121.940 119.950 -0.008 0.000 2.637 161 F HA -0.081 4.446 4.527 -0.002 0.000 0.372 161 F C 0.555 176.356 175.800 0.003 0.000 1.107 161 F CA 0.080 58.078 58.000 -0.005 0.000 1.325 161 F CB 0.320 39.316 39.000 -0.008 0.000 1.016 161 F HN 0.108 nan 8.300 nan 0.000 0.593 162 L N 7.306 128.102 121.223 -0.711 0.000 2.515 162 L HA 0.087 4.426 4.340 -0.002 0.000 0.281 162 L C 0.110 176.714 176.870 -0.444 0.000 1.131 162 L CA 0.010 54.555 54.840 -0.492 0.000 0.905 162 L CB -0.401 41.390 42.059 -0.447 0.000 1.246 162 L HN 0.691 nan 8.230 nan 0.000 0.463 163 E N 4.942 125.102 120.200 -0.067 0.000 2.405 163 E HA 0.216 4.565 4.350 -0.002 0.000 0.253 163 E C 0.125 176.737 176.600 0.020 0.000 1.257 163 E CA -0.715 55.737 56.400 0.086 0.000 0.960 163 E CB 0.685 30.451 29.700 0.109 0.000 1.077 163 E HN 0.392 nan 8.360 nan 0.000 0.512 164 R N -0.195 120.337 120.500 0.052 0.000 2.570 164 R HA 0.122 4.461 4.340 -0.002 0.000 0.277 164 R C 1.006 177.310 176.300 0.006 0.000 1.039 164 R CA 0.955 57.069 56.100 0.022 0.000 1.065 164 R CB -0.062 30.257 30.300 0.030 0.000 0.964 164 R HN 0.885 nan 8.270 nan 0.000 0.428 165 G N 2.537 111.331 108.800 -0.009 0.000 2.184 165 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.264 165 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.264 165 G C -0.174 174.717 174.900 -0.014 0.000 0.975 165 G CA 0.286 45.378 45.100 -0.013 0.000 0.642 165 G HN 0.592 nan 8.290 nan 0.000 0.536 166 D N 1.144 121.533 120.400 -0.017 0.000 2.425 166 D HA 0.486 5.125 4.640 -0.002 0.000 0.247 166 D C 1.188 177.475 176.300 -0.022 0.000 1.147 166 D CA 0.978 54.968 54.000 -0.017 0.000 0.879 166 D CB 0.908 41.691 40.800 -0.028 0.000 1.179 166 D HN 0.446 nan 8.370 nan 0.000 0.456 167 G N 2.061 110.856 108.800 -0.009 0.000 2.616 167 G HA2 0.344 4.303 3.960 -0.002 0.000 0.268 167 G HA3 0.344 4.303 3.960 -0.002 0.000 0.268 167 G C -2.306 172.594 174.900 -0.000 0.000 1.213 167 G CA -0.991 44.106 45.100 -0.005 0.000 0.926 167 G HN 0.311 nan 8.290 nan 0.000 0.523 168 P HA 0.034 nan 4.420 nan 0.000 0.266 168 P C 0.657 177.979 177.300 0.037 0.000 1.193 168 P CA 0.098 63.208 63.100 0.017 0.000 0.770 168 P CB 1.149 32.865 31.700 0.026 0.000 0.836 169 I N 0.904 121.503 120.570 0.048 0.000 2.494 169 I HA -0.036 4.133 4.170 -0.002 0.000 0.250 169 I C 1.431 177.620 176.117 0.119 0.000 1.112 169 I CA 1.082 62.438 61.300 0.095 0.000 1.438 169 I CB 0.036 38.096 38.000 0.101 0.000 1.111 169 I HN 0.340 nan 8.210 nan 0.000 0.431 170 C N 2.511 121.867 119.300 0.092 0.000 2.298 170 C HA 0.660 5.119 4.460 -0.002 0.000 0.323 170 C C -0.495 174.555 174.990 0.099 0.000 1.284 170 C CA -0.840 58.250 59.018 0.120 0.000 1.577 170 C CB 0.178 27.962 27.740 0.074 0.000 2.249 170 C HN 0.261 nan 8.230 nan 0.000 0.497 171 L N 7.541 128.821 121.223 0.094 0.000 2.343 171 L HA 0.739 5.078 4.340 -0.002 0.000 0.278 171 L C -0.807 176.071 176.870 0.014 0.000 0.996 171 L CA -0.031 54.834 54.840 0.042 0.000 0.831 171 L CB 1.728 43.794 42.059 0.012 0.000 1.232 171 L HN 0.567 nan 8.230 nan 0.000 0.413 172 V N 6.405 126.323 119.914 0.007 0.000 2.398 172 V HA 0.469 4.588 4.120 -0.002 0.000 0.286 172 V C -0.056 176.002 176.094 -0.059 0.000 1.026 172 V CA -0.532 61.736 62.300 -0.054 0.000 0.868 172 V CB 1.582 33.395 31.823 -0.016 0.000 0.982 172 V HN 0.598 nan 8.190 nan 0.000 0.443 173 L N 4.597 125.761 121.223 -0.099 0.000 2.296 173 L HA 0.853 5.192 4.340 -0.002 0.000 0.286 173 L C 0.289 177.101 176.870 -0.098 0.000 1.023 173 L CA -0.237 54.539 54.840 -0.107 0.000 0.812 173 L CB 1.629 43.605 42.059 -0.137 0.000 1.223 173 L HN 0.764 nan 8.230 nan 0.000 0.421 174 A N 4.597 127.362 122.820 -0.092 0.000 2.346 174 A HA 0.838 5.157 4.320 -0.002 0.000 0.313 174 A C -2.218 175.296 177.584 -0.117 0.000 1.140 174 A CA -1.414 50.584 52.037 -0.064 0.000 0.826 174 A CB 1.253 20.237 19.000 -0.026 0.000 1.332 174 A HN 0.525 nan 8.150 nan 0.000 0.457 175 P HA 0.063 nan 4.420 nan 0.000 0.221 175 P C 0.586 177.890 177.300 0.008 0.000 1.155 175 P CA 1.606 64.699 63.100 -0.012 0.000 0.812 175 P CB 0.060 31.837 31.700 0.128 0.000 0.801 176 T N -4.510 110.046 114.554 0.004 0.000 2.883 176 T HA 0.411 4.760 4.350 -0.002 0.000 0.296 176 T C 0.976 175.652 174.700 -0.040 0.000 1.117 176 T CA -0.962 61.151 62.100 0.021 0.000 1.006 176 T CB 2.199 71.091 68.868 0.040 0.000 1.191 176 T HN -0.134 nan 8.240 nan 0.000 0.508 177 R N 0.302 120.767 120.500 -0.059 0.000 2.105 177 R HA -0.141 4.198 4.340 -0.002 0.000 0.239 177 R C 1.910 178.056 176.300 -0.257 0.000 1.135 177 R CA 2.131 58.094 56.100 -0.228 0.000 0.967 177 R CB -0.342 29.815 30.300 -0.237 0.000 0.861 177 R HN 0.764 nan 8.270 nan 0.000 0.442 178 E N 0.703 120.823 120.200 -0.133 0.000 2.028 178 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 178 E C 1.993 178.546 176.600 -0.078 0.000 0.984 178 E CA 1.430 57.768 56.400 -0.104 0.000 0.800 178 E CB -0.268 29.400 29.700 -0.052 0.000 0.758 178 E HN 0.440 nan 8.360 nan 0.000 0.448 179 L N 0.070 121.266 121.223 -0.045 0.000 2.083 179 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 179 L C 2.528 179.386 176.870 -0.020 0.000 1.083 179 L CA 1.141 55.971 54.840 -0.017 0.000 0.752 179 L CB -0.578 41.486 42.059 0.009 0.000 0.899 179 L HN 0.213 nan 8.230 nan 0.000 0.433 180 A N -0.733 122.060 122.820 -0.045 0.000 1.969 180 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 180 A C 2.240 179.798 177.584 -0.044 0.000 1.169 180 A CA 1.487 53.505 52.037 -0.031 0.000 0.635 180 A CB -0.388 18.594 19.000 -0.029 0.000 0.810 180 A HN 0.446 nan 8.150 nan 0.000 0.445 181 Q N -1.017 118.713 119.800 -0.117 0.000 2.245 181 Q HA -0.097 4.242 4.340 -0.002 0.000 0.201 181 Q C 2.162 178.138 176.000 -0.041 0.000 0.955 181 Q CA 0.970 56.710 55.803 -0.105 0.000 0.870 181 Q CB -0.016 28.603 28.738 -0.199 0.000 0.945 181 Q HN 0.784 nan 8.270 nan 0.000 0.461 182 Q N -0.865 118.915 119.800 -0.033 0.000 2.123 182 Q HA -0.120 4.219 4.340 -0.002 0.000 0.199 182 Q C 2.058 178.061 176.000 0.005 0.000 0.966 182 Q CA 1.340 57.137 55.803 -0.011 0.000 0.845 182 Q CB 0.241 28.974 28.738 -0.009 0.000 0.907 182 Q HN 0.234 nan 8.270 nan 0.000 0.439 183 V N 0.906 120.831 119.914 0.018 0.000 2.295 183 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 183 V C 2.299 178.416 176.094 0.039 0.000 1.049 183 V CA 2.081 64.403 62.300 0.037 0.000 1.024 183 V CB -0.661 31.221 31.823 0.098 0.000 0.648 183 V HN 0.362 nan 8.190 nan 0.000 0.447 184 Q N 0.132 119.958 119.800 0.043 0.000 2.135 184 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 184 Q C 2.211 178.235 176.000 0.039 0.000 0.981 184 Q CA 1.995 57.827 55.803 0.048 0.000 0.856 184 Q CB -0.456 28.314 28.738 0.054 0.000 0.902 184 Q HN 0.669 nan 8.270 nan 0.000 0.425 185 Q N -0.747 119.069 119.800 0.026 0.000 2.020 185 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 185 Q C 2.027 178.047 176.000 0.034 0.000 0.982 185 Q CA 1.981 57.797 55.803 0.021 0.000 0.838 185 Q CB 0.064 28.807 28.738 0.009 0.000 0.899 185 Q HN 0.424 nan 8.270 nan 0.000 0.423 186 V N 0.769 120.710 119.914 0.045 0.000 2.358 186 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 186 V C 2.317 178.509 176.094 0.164 0.000 1.047 186 V CA 1.660 64.013 62.300 0.089 0.000 1.035 186 V CB -1.003 30.851 31.823 0.052 0.000 0.658 186 V HN 0.388 nan 8.190 nan 0.000 0.452 187 A N -0.012 122.870 122.820 0.104 0.000 2.067 187 A HA -0.006 4.313 4.320 -0.002 0.000 0.219 187 A C 2.393 180.062 177.584 0.143 0.000 1.158 187 A CA 1.710 53.822 52.037 0.125 0.000 0.661 187 A CB -0.558 18.478 19.000 0.061 0.000 0.801 187 A HN 0.547 nan 8.150 nan 0.000 0.452 188 A N -0.123 122.745 122.820 0.080 0.000 1.858 188 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 188 A C 1.953 179.535 177.584 -0.004 0.000 1.190 188 A CA 1.617 53.673 52.037 0.033 0.000 0.617 188 A CB -0.584 18.422 19.000 0.011 0.000 0.827 188 A HN 0.577 nan 8.150 nan 0.000 0.443 189 E N -1.403 118.756 120.200 -0.068 0.000 2.130 189 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 189 E C 1.830 178.279 176.600 -0.252 0.000 0.998 189 E CA 1.752 58.023 56.400 -0.216 0.000 0.806 189 E CB -0.253 29.215 29.700 -0.386 0.000 0.738 189 E HN 0.834 nan 8.360 nan 0.000 0.459 190 Y N -0.457 119.802 120.300 -0.068 0.000 2.206 190 Y HA -0.174 4.375 4.550 -0.002 0.000 0.292 190 Y C 2.649 178.511 175.900 -0.064 0.000 1.123 190 Y CA 0.618 58.669 58.100 -0.081 0.000 1.142 190 Y CB -0.585 37.812 38.460 -0.105 0.000 1.006 190 Y HN 0.122 nan 8.280 nan 0.000 0.518 191 C N 0.166 119.529 119.300 0.104 0.000 2.413 191 C HA -0.212 4.247 4.460 -0.002 0.000 0.276 191 C C 2.845 177.844 174.990 0.015 0.000 1.248 191 C CA 1.564 60.609 59.018 0.046 0.000 1.742 191 C CB -1.034 26.728 27.740 0.037 0.000 2.017 191 C HN 0.514 nan 8.230 nan 0.000 0.481 192 R N 1.026 121.524 120.500 -0.004 0.000 2.090 192 R HA -0.043 4.296 4.340 -0.002 0.000 0.228 192 R C 2.211 178.495 176.300 -0.028 0.000 1.110 192 R CA 1.511 57.599 56.100 -0.020 0.000 0.973 192 R CB -0.386 29.893 30.300 -0.034 0.000 0.869 192 R HN 0.435 nan 8.270 nan 0.000 0.440 193 A N 0.228 123.021 122.820 -0.044 0.000 1.972 193 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 193 A C 2.078 179.653 177.584 -0.014 0.000 1.169 193 A CA 1.420 53.430 52.037 -0.044 0.000 0.635 193 A CB -0.532 18.424 19.000 -0.075 0.000 0.810 193 A HN 0.569 nan 8.150 nan 0.000 0.446 194 C N -1.642 117.661 119.300 0.004 0.000 2.697 194 C HA 0.335 4.794 4.460 -0.002 0.000 0.267 194 C C 1.136 176.133 174.990 0.011 0.000 1.278 194 C CA -0.206 58.819 59.018 0.013 0.000 1.708 194 C CB -1.383 26.371 27.740 0.023 0.000 1.860 194 C HN 0.668 nan 8.230 nan 0.000 0.589 195 R N -0.514 119.989 120.500 0.006 0.000 3.641 195 R HA -0.183 4.156 4.340 -0.002 0.000 0.286 195 R C -0.547 175.755 176.300 0.004 0.000 1.153 195 R CA 0.348 56.453 56.100 0.008 0.000 0.775 195 R CB -2.087 28.224 30.300 0.019 0.000 1.215 195 R HN 0.531 nan 8.270 nan 0.000 0.474 196 L N 0.604 121.828 121.223 0.000 0.000 2.357 196 L HA 0.352 4.691 4.340 -0.002 0.000 0.273 196 L C 0.559 177.423 176.870 -0.010 0.000 1.080 196 L CA -0.493 54.341 54.840 -0.010 0.000 0.803 196 L CB 1.302 43.359 42.059 -0.004 0.000 1.174 196 L HN 0.003 nan 8.230 nan 0.000 0.443 197 K N 1.177 121.564 120.400 -0.022 0.000 2.123 197 K HA 0.593 4.912 4.320 -0.002 0.000 0.259 197 K C -0.650 175.947 176.600 -0.005 0.000 0.960 197 K CA -0.407 55.871 56.287 -0.015 0.000 0.872 197 K CB 1.912 34.395 32.500 -0.028 0.000 1.079 197 K HN 0.680 nan 8.250 nan 0.000 0.440 198 S N 0.137 115.842 115.700 0.008 0.000 2.579 198 S HA 0.584 5.053 4.470 -0.002 0.000 0.272 198 S C -0.975 173.642 174.600 0.029 0.000 1.141 198 S CA -0.751 57.462 58.200 0.021 0.000 0.843 198 S CB 2.155 65.375 63.200 0.033 0.000 1.122 198 S HN 0.497 nan 8.310 nan 0.000 0.468 199 T N -0.161 114.418 114.554 0.042 0.000 2.883 199 T HA 0.596 4.945 4.350 -0.002 0.000 0.301 199 T C -1.557 173.196 174.700 0.088 0.000 1.158 199 T CA -0.470 61.664 62.100 0.057 0.000 1.007 199 T CB 1.515 70.408 68.868 0.042 0.000 1.186 199 T HN 1.067 nan 8.240 nan 0.000 0.499 200 C N 5.833 125.209 119.300 0.127 0.000 2.281 200 C HA 0.819 5.278 4.460 -0.002 0.000 0.323 200 C C -0.158 174.978 174.990 0.245 0.000 1.270 200 C CA -0.848 58.291 59.018 0.201 0.000 1.559 200 C CB -1.939 25.945 27.740 0.239 0.000 2.239 200 C HN 0.756 nan 8.230 nan 0.000 0.488 201 I N 5.607 126.304 120.570 0.210 0.000 2.530 201 I HA 0.932 5.101 4.170 -0.002 0.000 0.297 201 I C -1.206 175.002 176.117 0.153 0.000 1.011 201 I CA -0.578 60.773 61.300 0.085 0.000 1.107 201 I CB 1.847 39.929 38.000 0.137 0.000 1.285 201 I HN 0.779 nan 8.210 nan 0.000 0.436 202 Y N 2.463 122.748 120.300 -0.026 0.000 2.641 202 Y HA 0.771 5.320 4.550 -0.002 0.000 0.333 202 Y C -0.077 175.778 175.900 -0.075 0.000 1.174 202 Y CA -1.257 56.806 58.100 -0.061 0.000 1.057 202 Y CB 0.277 38.718 38.460 -0.031 0.000 1.322 202 Y HN 0.810 nan 8.280 nan 0.000 0.457 203 G N -0.055 108.774 108.800 0.050 0.000 2.606 203 G HA2 0.440 4.399 3.960 -0.002 0.000 0.252 203 G HA3 0.440 4.399 3.960 -0.002 0.000 0.252 203 G C 0.866 175.810 174.900 0.073 0.000 1.206 203 G CA -0.121 44.975 45.100 -0.006 0.000 0.861 203 G HN 2.032 nan 8.290 nan 0.000 0.561 204 G N -1.078 107.737 108.800 0.024 0.000 2.241 204 G HA2 0.174 4.132 3.960 -0.002 0.000 0.244 204 G HA3 0.174 4.132 3.960 -0.002 0.000 0.244 204 G C 0.549 175.473 174.900 0.040 0.000 0.998 204 G CA 0.809 45.942 45.100 0.054 0.000 0.621 204 G HN 1.950 nan 8.290 nan 0.000 0.519 205 A N 0.298 123.104 122.820 -0.023 0.000 2.330 205 A HA 0.859 5.178 4.320 -0.002 0.000 0.329 205 A C -2.367 175.173 177.584 -0.073 0.000 1.135 205 A CA -1.323 50.682 52.037 -0.053 0.000 0.817 205 A CB 0.810 19.700 19.000 -0.182 0.000 1.269 205 A HN 0.117 nan 8.150 nan 0.000 0.469 206 P HA 0.073 nan 4.420 nan 0.000 0.262 206 P C 0.237 177.536 177.300 -0.003 0.000 1.182 206 P CA 0.306 63.398 63.100 -0.012 0.000 0.761 206 P CB 0.459 32.158 31.700 -0.003 0.000 0.795 207 K N 2.130 122.559 120.400 0.049 0.000 2.148 207 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 207 K C 2.188 178.846 176.600 0.096 0.000 1.050 207 K CA 1.288 57.675 56.287 0.168 0.000 0.942 207 K CB -0.480 32.171 32.500 0.252 0.000 0.724 207 K HN 0.610 nan 8.250 nan 0.000 0.446 208 G N 2.617 111.435 108.800 0.031 0.000 2.628 208 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 208 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 208 G C -1.024 173.858 174.900 -0.030 0.000 1.240 208 G CA 0.844 45.938 45.100 -0.009 0.000 0.792 208 G HN 0.200 nan 8.290 nan 0.000 0.593 209 P HA -0.129 nan 4.420 nan 0.000 0.216 209 P C 1.992 179.272 177.300 -0.034 0.000 1.154 209 P CA 1.621 64.707 63.100 -0.022 0.000 0.865 209 P CB -0.094 31.600 31.700 -0.010 0.000 0.789 210 Q N -0.990 118.795 119.800 -0.025 0.000 2.046 210 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 210 Q C 2.248 178.162 176.000 -0.143 0.000 0.975 210 Q CA 1.164 56.956 55.803 -0.018 0.000 0.836 210 Q CB -0.643 28.159 28.738 0.107 0.000 0.896 210 Q HN 0.270 nan 8.270 nan 0.000 0.428 211 I N 0.570 120.976 120.570 -0.275 0.000 2.194 211 I HA -0.331 3.838 4.170 -0.002 0.000 0.246 211 I C 2.504 178.491 176.117 -0.217 0.000 1.093 211 I CA 1.351 62.403 61.300 -0.413 0.000 1.355 211 I CB -0.246 37.531 38.000 -0.372 0.000 1.046 211 I HN 0.152 nan 8.210 nan 0.000 0.413 212 R N 0.436 120.857 120.500 -0.131 0.000 2.066 212 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 212 R C 1.989 178.246 176.300 -0.073 0.000 1.131 212 R CA 1.647 57.695 56.100 -0.087 0.000 0.955 212 R CB -0.344 29.922 30.300 -0.056 0.000 0.851 212 R HN 0.337 nan 8.270 nan 0.000 0.432 213 D N 0.838 121.200 120.400 -0.062 0.000 2.116 213 D HA -0.181 4.458 4.640 -0.002 0.000 0.193 213 D C 1.937 178.203 176.300 -0.057 0.000 0.998 213 D CA 1.180 55.154 54.000 -0.044 0.000 0.836 213 D CB -0.253 40.533 40.800 -0.022 0.000 0.951 213 D HN 0.170 nan 8.370 nan 0.000 0.449 214 L N 0.534 121.705 121.223 -0.088 0.000 2.131 214 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 214 L C 2.199 179.014 176.870 -0.090 0.000 1.092 214 L CA 1.166 55.949 54.840 -0.095 0.000 0.759 214 L CB -0.283 41.679 42.059 -0.161 0.000 0.903 214 L HN 0.053 nan 8.230 nan 0.000 0.435 215 E N -0.392 119.750 120.200 -0.097 0.000 2.230 215 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 215 E C 2.113 178.681 176.600 -0.053 0.000 0.987 215 E CA 0.221 56.575 56.400 -0.077 0.000 0.841 215 E CB 0.104 29.756 29.700 -0.081 0.000 0.783 215 E HN 0.384 nan 8.360 nan 0.000 0.481 216 R N 0.574 121.045 120.500 -0.049 0.000 2.285 216 R HA 0.016 4.355 4.340 -0.002 0.000 0.213 216 R C 0.494 176.769 176.300 -0.041 0.000 1.068 216 R CA 0.538 56.617 56.100 -0.036 0.000 1.004 216 R CB -0.065 30.217 30.300 -0.030 0.000 0.873 216 R HN 0.122 nan 8.270 nan 0.000 0.467 217 G N 0.495 109.266 108.800 -0.049 0.000 2.879 217 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.686 217 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.686 217 G C -0.568 174.299 174.900 -0.055 0.000 1.115 217 G CA -0.406 44.660 45.100 -0.057 0.000 0.770 217 G HN 0.270 nan 8.290 nan 0.000 0.601 218 V N -0.889 118.995 119.914 -0.049 0.000 2.841 218 V HA 0.858 4.977 4.120 -0.002 0.000 0.310 218 V C 0.741 176.811 176.094 -0.039 0.000 1.090 218 V CA -0.329 61.949 62.300 -0.037 0.000 0.930 218 V CB 1.907 33.722 31.823 -0.013 0.000 1.014 218 V HN 0.780 nan 8.190 nan 0.000 0.425 219 E N 2.943 123.119 120.200 -0.041 0.000 2.170 219 E HA 0.331 4.680 4.350 -0.002 0.000 0.191 219 E C 0.086 176.688 176.600 0.004 0.000 0.981 219 E CA 0.981 57.362 56.400 -0.031 0.000 0.830 219 E CB 0.163 29.837 29.700 -0.043 0.000 0.775 219 E HN 0.785 nan 8.360 nan 0.000 0.470 220 I N 0.001 120.577 120.570 0.010 0.000 2.433 220 I HA 0.256 4.425 4.170 -0.002 0.000 0.292 220 I C -1.005 175.134 176.117 0.037 0.000 1.001 220 I CA -0.943 60.377 61.300 0.032 0.000 1.119 220 I CB 1.955 39.977 38.000 0.036 0.000 1.289 220 I HN -0.021 nan 8.210 nan 0.000 0.438 221 C N 8.026 127.354 119.300 0.047 0.000 2.346 221 C HA 0.622 5.080 4.460 -0.002 0.000 0.326 221 C C -0.382 174.642 174.990 0.057 0.000 1.224 221 C CA -0.527 58.522 59.018 0.051 0.000 1.408 221 C CB -0.427 27.341 27.740 0.046 0.000 2.089 221 C HN 0.670 nan 8.230 nan 0.000 0.456 222 I N 5.903 126.514 120.570 0.069 0.000 2.331 222 I HA 0.635 4.803 4.170 -0.002 0.000 0.292 222 I C 0.522 176.681 176.117 0.070 0.000 0.998 222 I CA 0.296 61.636 61.300 0.067 0.000 1.267 222 I CB 1.312 39.360 38.000 0.080 0.000 1.386 222 I HN 0.839 nan 8.210 nan 0.000 0.476 223 A N 3.858 126.697 122.820 0.032 0.000 2.449 223 A HA 0.758 5.077 4.320 -0.002 0.000 0.302 223 A C -0.236 177.319 177.584 -0.048 0.000 1.048 223 A CA -0.633 51.413 52.037 0.015 0.000 0.708 223 A CB 1.492 20.489 19.000 -0.004 0.000 1.274 223 A HN 0.660 nan 8.150 nan 0.000 0.410 224 T N 0.503 115.024 114.554 -0.055 0.000 2.882 224 T HA 0.525 4.874 4.350 -0.002 0.000 0.287 224 T C -1.958 172.591 174.700 -0.253 0.000 0.992 224 T CA -1.532 60.459 62.100 -0.181 0.000 1.076 224 T CB 1.178 69.972 68.868 -0.125 0.000 0.961 224 T HN 0.237 nan 8.240 nan 0.000 0.490 225 P HA -0.100 nan 4.420 nan 0.000 0.214 225 P C 1.883 179.066 177.300 -0.196 0.000 1.169 225 P CA 1.684 64.582 63.100 -0.337 0.000 0.908 225 P CB -0.434 30.949 31.700 -0.529 0.000 0.791 226 G N -0.377 108.330 108.800 -0.156 0.000 2.459 226 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 226 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 226 G C 1.802 176.616 174.900 -0.144 0.000 1.183 226 G CA 1.091 46.154 45.100 -0.061 0.000 0.776 226 G HN 0.161 nan 8.290 nan 0.000 0.552 227 R N 0.098 120.478 120.500 -0.200 0.000 2.127 227 R HA 0.001 4.340 4.340 -0.002 0.000 0.238 227 R C 2.306 178.339 176.300 -0.445 0.000 1.134 227 R CA 1.159 57.031 56.100 -0.380 0.000 0.975 227 R CB -0.791 29.293 30.300 -0.360 0.000 0.865 227 R HN 0.383 nan 8.270 nan 0.000 0.447 228 L N -0.001 121.091 121.223 -0.218 0.000 2.044 228 L HA 0.043 4.382 4.340 -0.002 0.000 0.205 228 L C 2.004 178.841 176.870 -0.054 0.000 1.075 228 L CA 1.630 56.414 54.840 -0.093 0.000 0.747 228 L CB -0.502 41.524 42.059 -0.055 0.000 0.903 228 L HN 0.250 nan 8.230 nan 0.000 0.435 229 I N -0.279 120.248 120.570 -0.072 0.000 2.151 229 I HA -0.337 3.832 4.170 -0.002 0.000 0.243 229 I C 2.317 178.418 176.117 -0.026 0.000 1.080 229 I CA 1.698 62.977 61.300 -0.035 0.000 1.339 229 I CB -0.651 37.331 38.000 -0.030 0.000 1.039 229 I HN 0.372 nan 8.210 nan 0.000 0.409 230 D N 0.831 121.177 120.400 -0.090 0.000 2.126 230 D HA -0.227 4.412 4.640 -0.002 0.000 0.190 230 D C 2.063 178.403 176.300 0.067 0.000 1.001 230 D CA 1.794 55.744 54.000 -0.083 0.000 0.841 230 D CB -0.102 40.545 40.800 -0.256 0.000 0.949 230 D HN 0.172 nan 8.370 nan 0.000 0.446 231 F N 0.105 120.044 119.950 -0.020 0.000 2.259 231 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 231 F C 2.215 178.006 175.800 -0.016 0.000 1.088 231 F CA 0.073 58.060 58.000 -0.021 0.000 1.358 231 F CB -0.842 38.141 39.000 -0.028 0.000 1.040 231 F HN -0.001 nan 8.300 nan 0.000 0.505 232 L N 0.374 121.698 121.223 0.169 0.000 1.970 232 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 232 L C 2.321 179.231 176.870 0.067 0.000 1.071 232 L CA 1.703 56.595 54.840 0.087 0.000 0.751 232 L CB -1.396 40.693 42.059 0.050 0.000 0.889 232 L HN 0.161 nan 8.230 nan 0.000 0.432 233 E N -1.596 118.640 120.200 0.060 0.000 2.118 233 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 233 E C 1.976 178.607 176.600 0.052 0.000 0.992 233 E CA 1.509 57.937 56.400 0.046 0.000 0.804 233 E CB -0.175 29.546 29.700 0.034 0.000 0.741 233 E HN 0.485 nan 8.360 nan 0.000 0.458 234 C N 0.337 119.684 119.300 0.078 0.000 2.613 234 C HA 0.225 4.684 4.460 -0.002 0.000 0.273 234 C C 1.589 176.606 174.990 0.045 0.000 1.304 234 C CA 0.316 59.377 59.018 0.071 0.000 1.702 234 C CB -1.102 26.705 27.740 0.111 0.000 1.792 234 C HN 0.687 nan 8.230 nan 0.000 0.588 235 G N 1.486 110.311 108.800 0.041 0.000 2.168 235 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.257 235 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.257 235 G C 0.832 175.724 174.900 -0.013 0.000 0.997 235 G CA 0.483 45.592 45.100 0.015 0.000 0.708 235 G HN 0.491 nan 8.290 nan 0.000 0.520 236 K N -0.481 119.903 120.400 -0.027 0.000 2.426 236 K HA 0.204 4.523 4.320 -0.002 0.000 0.193 236 K C 1.062 177.587 176.600 -0.126 0.000 1.028 236 K CA 1.115 57.323 56.287 -0.132 0.000 1.047 236 K CB 0.489 32.802 32.500 -0.311 0.000 0.821 236 K HN 0.529 nan 8.250 nan 0.000 0.513 237 T N 0.184 114.716 114.554 -0.038 0.000 2.693 237 T HA 0.382 4.731 4.350 -0.002 0.000 0.304 237 T C -1.910 172.798 174.700 0.013 0.000 1.471 237 T CA -0.818 61.272 62.100 -0.017 0.000 0.993 237 T CB 1.148 70.015 68.868 -0.002 0.000 1.554 237 T HN 0.358 nan 8.240 nan 0.000 0.496 238 N N -0.220 118.488 118.700 0.012 0.000 2.934 238 N HA 0.528 5.267 4.740 -0.002 0.000 0.253 238 N C -0.809 174.712 175.510 0.018 0.000 1.466 238 N CA -0.945 52.116 53.050 0.017 0.000 0.858 238 N CB 0.787 39.282 38.487 0.013 0.000 1.459 238 N HN 0.465 nan 8.380 nan 0.000 0.532 239 L N -0.086 121.148 121.223 0.019 0.000 2.959 239 L HA 0.386 4.725 4.340 -0.002 0.000 0.259 239 L C 1.420 178.305 176.870 0.026 0.000 1.185 239 L CA -0.292 54.560 54.840 0.020 0.000 0.998 239 L CB -0.000 42.066 42.059 0.012 0.000 1.337 239 L HN 0.542 nan 8.230 nan 0.000 0.555 240 R N 0.209 120.724 120.500 0.025 0.000 2.285 240 R HA -0.088 4.251 4.340 -0.002 0.000 0.213 240 R C 1.753 178.075 176.300 0.037 0.000 1.068 240 R CA 0.660 56.777 56.100 0.029 0.000 1.004 240 R CB -0.003 30.312 30.300 0.024 0.000 0.873 240 R HN 0.089 nan 8.270 nan 0.000 0.467 241 R N -0.084 120.439 120.500 0.039 0.000 2.397 241 R HA 0.100 4.438 4.340 -0.002 0.000 0.241 241 R C -0.354 175.990 176.300 0.074 0.000 0.914 241 R CA 0.410 56.540 56.100 0.050 0.000 1.071 241 R CB 0.595 30.916 30.300 0.035 0.000 1.116 241 R HN -0.145 nan 8.270 nan 0.000 0.524 242 T N 0.638 115.231 114.554 0.065 0.000 2.782 242 T HA 0.097 4.446 4.350 -0.002 0.000 0.298 242 T C 0.660 175.415 174.700 0.092 0.000 0.944 242 T CA 0.233 62.378 62.100 0.074 0.000 1.001 242 T CB 1.113 70.006 68.868 0.042 0.000 0.932 242 T HN 0.306 nan 8.240 nan 0.000 0.524 243 T N -0.076 114.570 114.554 0.154 0.000 3.044 243 T HA 0.220 4.569 4.350 -0.002 0.000 0.260 243 T C -0.120 174.648 174.700 0.113 0.000 1.019 243 T CA -0.267 61.948 62.100 0.191 0.000 0.921 243 T CB -0.065 69.010 68.868 0.346 0.000 1.053 243 T HN 0.478 nan 8.240 nan 0.000 0.533 244 Y N 1.140 121.355 120.300 -0.141 0.000 2.317 244 Y HA 0.635 5.184 4.550 -0.001 0.000 0.325 244 Y C -1.740 174.084 175.900 -0.128 0.000 1.066 244 Y CA -1.952 55.982 58.100 -0.277 0.000 1.203 244 Y CB 1.220 39.293 38.460 -0.646 0.000 1.127 244 Y HN 0.169 nan 8.280 nan 0.000 0.451 245 L N 6.790 127.866 121.223 -0.244 0.000 2.322 245 L HA 0.863 5.202 4.340 -0.002 0.000 0.281 245 L C -1.633 175.086 176.870 -0.251 0.000 1.014 245 L CA -0.710 54.027 54.840 -0.172 0.000 0.815 245 L CB 1.687 43.657 42.059 -0.147 0.000 1.247 245 L HN 0.394 nan 8.230 nan 0.000 0.421 246 V N 5.951 125.758 119.914 -0.179 0.000 2.588 246 V HA 0.454 4.573 4.120 -0.002 0.000 0.304 246 V C -0.893 175.096 176.094 -0.174 0.000 1.042 246 V CA -0.549 61.629 62.300 -0.203 0.000 0.877 246 V CB 1.838 33.436 31.823 -0.375 0.000 0.996 246 V HN 0.456 nan 8.190 nan 0.000 0.425 247 L N 3.971 125.131 121.223 -0.105 0.000 2.371 247 L HA 0.474 4.813 4.340 -0.002 0.000 0.262 247 L C 0.064 176.946 176.870 0.019 0.000 1.054 247 L CA -0.105 54.690 54.840 -0.075 0.000 0.924 247 L CB 0.451 42.458 42.059 -0.086 0.000 1.295 247 L HN 0.573 nan 8.230 nan 0.000 0.441 248 D N 2.937 123.325 120.400 -0.021 0.000 2.382 248 D HA 0.058 4.697 4.640 -0.002 0.000 0.245 248 D C 0.400 176.756 176.300 0.093 0.000 1.120 248 D CA 0.292 54.334 54.000 0.070 0.000 0.890 248 D CB 0.962 41.776 40.800 0.024 0.000 1.201 248 D HN 0.466 nan 8.370 nan 0.000 0.433 249 E N 1.126 121.414 120.200 0.148 0.000 2.269 249 E HA -0.291 4.058 4.350 -0.002 0.000 0.223 249 E C 0.748 177.405 176.600 0.094 0.000 1.244 249 E CA 0.456 56.926 56.400 0.117 0.000 0.713 249 E CB -1.405 28.350 29.700 0.092 0.000 1.178 249 E HN 0.532 nan 8.360 nan 0.000 0.370 250 A N 1.424 124.299 122.820 0.090 0.000 1.917 250 A HA -0.305 4.014 4.320 -0.002 0.000 0.219 250 A C 1.917 179.545 177.584 0.073 0.000 1.182 250 A CA 2.262 54.339 52.037 0.068 0.000 0.633 250 A CB -0.289 18.743 19.000 0.054 0.000 0.819 250 A HN 0.547 nan 8.150 nan 0.000 0.448 251 D N -0.261 120.186 120.400 0.078 0.000 2.092 251 D HA -0.243 4.396 4.640 -0.002 0.000 0.193 251 D C 1.963 178.301 176.300 0.062 0.000 0.994 251 D CA 1.729 55.767 54.000 0.063 0.000 0.828 251 D CB -0.727 40.115 40.800 0.070 0.000 0.963 251 D HN 0.490 nan 8.370 nan 0.000 0.450 252 R N -0.271 120.273 120.500 0.074 0.000 2.081 252 R HA 0.014 4.353 4.340 -0.002 0.000 0.235 252 R C 2.563 178.929 176.300 0.109 0.000 1.131 252 R CA 1.345 57.492 56.100 0.078 0.000 0.960 252 R CB -0.277 30.071 30.300 0.080 0.000 0.856 252 R HN 0.173 nan 8.270 nan 0.000 0.436 253 M N -0.094 119.587 119.600 0.135 0.000 2.202 253 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 253 M C 1.969 178.383 176.300 0.189 0.000 1.063 253 M CA 1.510 56.947 55.300 0.228 0.000 1.097 253 M CB -0.117 32.581 32.600 0.164 0.000 1.382 253 M HN 0.243 nan 8.290 nan 0.000 0.413 254 L N -0.675 120.607 121.223 0.100 0.000 2.068 254 L HA -0.173 4.166 4.340 -0.002 0.000 0.204 254 L C 1.831 178.707 176.870 0.011 0.000 1.076 254 L CA 0.934 55.806 54.840 0.053 0.000 0.753 254 L CB -0.602 41.476 42.059 0.032 0.000 0.910 254 L HN 0.173 nan 8.230 nan 0.000 0.439 255 D N 0.154 120.562 120.400 0.012 0.000 2.133 255 D HA -0.251 4.388 4.640 -0.002 0.000 0.192 255 D C 2.206 178.477 176.300 -0.048 0.000 1.001 255 D CA 1.602 55.595 54.000 -0.011 0.000 0.844 255 D CB -0.095 40.708 40.800 0.005 0.000 0.944 255 D HN 0.221 nan 8.370 nan 0.000 0.447 256 M N -1.291 118.275 119.600 -0.056 0.000 2.557 256 M HA 0.064 4.543 4.480 -0.002 0.000 0.259 256 M C 1.253 177.338 176.300 -0.359 0.000 1.086 256 M CA 1.020 56.206 55.300 -0.190 0.000 1.096 256 M CB 0.203 32.708 32.600 -0.159 0.000 1.424 256 M HN 0.207 nan 8.290 nan 0.000 0.488 257 G N -0.051 108.622 108.800 -0.212 0.000 2.136 257 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.242 257 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.242 257 G C 0.222 175.013 174.900 -0.182 0.000 0.989 257 G CA -0.343 44.645 45.100 -0.186 0.000 0.682 257 G HN 0.430 nan 8.290 nan 0.000 0.522 258 F N 0.919 120.867 119.950 -0.004 0.000 2.816 258 F HA 0.181 4.707 4.527 -0.002 0.000 0.302 258 F C 2.135 177.932 175.800 -0.004 0.000 1.178 258 F CA 0.682 58.677 58.000 -0.008 0.000 1.421 258 F CB 0.149 39.140 39.000 -0.014 0.000 1.114 258 F HN 0.317 nan 8.300 nan 0.000 0.573 259 E N 1.407 121.690 120.200 0.139 0.000 2.038 259 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 259 E C -0.483 176.186 176.600 0.116 0.000 1.000 259 E CA 1.480 57.952 56.400 0.120 0.000 0.803 259 E CB -1.234 28.519 29.700 0.088 0.000 0.750 259 E HN 0.193 nan 8.360 nan 0.000 0.448 260 P HA -0.155 nan 4.420 nan 0.000 0.216 260 P C 1.249 178.595 177.300 0.078 0.000 1.150 260 P CA 1.725 64.872 63.100 0.078 0.000 0.843 260 P CB -0.110 31.621 31.700 0.052 0.000 0.787 261 Q N -1.138 118.718 119.800 0.092 0.000 2.096 261 Q HA -0.027 4.312 4.340 -0.002 0.000 0.197 261 Q C 2.228 178.231 176.000 0.004 0.000 0.964 261 Q CA 0.950 56.793 55.803 0.067 0.000 0.838 261 Q CB -0.610 28.205 28.738 0.128 0.000 0.906 261 Q HN 0.211 nan 8.270 nan 0.000 0.444 262 I N 0.604 121.168 120.570 -0.011 0.000 2.194 262 I HA -0.347 3.822 4.170 -0.002 0.000 0.246 262 I C 2.556 178.542 176.117 -0.219 0.000 1.093 262 I CA 1.286 62.504 61.300 -0.136 0.000 1.355 262 I CB -0.221 37.693 38.000 -0.144 0.000 1.046 262 I HN 0.143 nan 8.210 nan 0.000 0.413 263 R N 1.106 121.568 120.500 -0.063 0.000 2.096 263 R HA -0.215 4.124 4.340 -0.002 0.000 0.235 263 R C 2.341 178.654 176.300 0.021 0.000 1.127 263 R CA 1.588 57.724 56.100 0.060 0.000 0.968 263 R CB -0.123 30.340 30.300 0.272 0.000 0.861 263 R HN 0.232 nan 8.270 nan 0.000 0.440 264 K N 0.250 120.657 120.400 0.011 0.000 2.097 264 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 264 K C 1.955 178.543 176.600 -0.021 0.000 1.050 264 K CA 1.320 57.613 56.287 0.009 0.000 0.938 264 K CB 0.003 32.512 32.500 0.014 0.000 0.718 264 K HN 0.200 nan 8.250 nan 0.000 0.442 265 I N 0.217 120.749 120.570 -0.063 0.000 2.193 265 I HA -0.239 3.930 4.170 -0.002 0.000 0.240 265 I C 2.107 178.167 176.117 -0.096 0.000 1.084 265 I CA 0.792 62.045 61.300 -0.079 0.000 1.365 265 I CB -0.110 37.825 38.000 -0.107 0.000 1.064 265 I HN -0.069 nan 8.210 nan 0.000 0.410 266 V N 0.675 120.484 119.914 -0.175 0.000 2.515 266 V HA -0.257 3.862 4.120 -0.002 0.000 0.250 266 V C 1.866 177.929 176.094 -0.052 0.000 1.058 266 V CA 1.756 63.942 62.300 -0.191 0.000 1.064 266 V CB -0.727 30.802 31.823 -0.491 0.000 0.675 266 V HN 0.379 nan 8.190 nan 0.000 0.461 267 D N -0.124 120.276 120.400 -0.000 0.000 2.218 267 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 267 D C 2.214 178.531 176.300 0.027 0.000 0.976 267 D CA 1.016 55.046 54.000 0.050 0.000 0.853 267 D CB -0.152 40.688 40.800 0.066 0.000 0.939 267 D HN 0.517 nan 8.370 nan 0.000 0.481 268 Q N -0.428 119.376 119.800 0.007 0.000 2.425 268 Q HA 0.157 4.496 4.340 -0.002 0.000 0.204 268 Q C 0.326 176.331 176.000 0.009 0.000 0.933 268 Q CA 0.125 55.933 55.803 0.010 0.000 0.939 268 Q CB 0.825 29.566 28.738 0.005 0.000 1.044 268 Q HN 0.310 nan 8.270 nan 0.000 0.513 269 I N 2.201 122.773 120.570 0.003 0.000 2.428 269 I HA 0.160 4.329 4.170 -0.002 0.000 0.296 269 I C 0.232 176.362 176.117 0.022 0.000 0.985 269 I CA -0.940 60.364 61.300 0.007 0.000 1.260 269 I CB 1.103 39.097 38.000 -0.011 0.000 1.389 269 I HN 0.092 nan 8.210 nan 0.000 0.484 270 R N 6.361 126.878 120.500 0.029 0.000 2.638 270 R HA 0.080 4.418 4.340 -0.002 0.000 0.268 270 R C -1.940 174.384 176.300 0.040 0.000 1.006 270 R CA -0.805 55.317 56.100 0.037 0.000 1.088 270 R CB -0.311 30.014 30.300 0.043 0.000 0.950 270 R HN 0.378 nan 8.270 nan 0.000 0.419 271 P HA -0.183 nan 4.420 nan 0.000 0.220 271 P C 0.441 177.770 177.300 0.048 0.000 1.148 271 P CA 1.106 64.234 63.100 0.046 0.000 0.803 271 P CB 0.048 31.774 31.700 0.043 0.000 0.782 272 D N 0.796 121.227 120.400 0.051 0.000 2.254 272 D HA -0.173 4.466 4.640 -0.002 0.000 0.201 272 D C 0.854 177.196 176.300 0.070 0.000 0.998 272 D CA 0.634 54.671 54.000 0.062 0.000 0.885 272 D CB -0.382 40.459 40.800 0.067 0.000 0.915 272 D HN 0.360 nan 8.370 nan 0.000 0.460 273 R N 0.247 120.780 120.500 0.056 0.000 2.734 273 R HA 0.108 4.447 4.340 -0.002 0.000 0.266 273 R C 0.274 176.587 176.300 0.022 0.000 1.044 273 R CA -0.295 55.832 56.100 0.045 0.000 1.128 273 R CB 0.232 30.539 30.300 0.012 0.000 1.010 273 R HN 0.062 nan 8.270 nan 0.000 0.461 274 Q N 1.522 121.318 119.800 -0.006 0.000 2.256 274 Q HA 0.210 4.549 4.340 -0.002 0.000 0.254 274 Q C -1.114 174.758 176.000 -0.212 0.000 0.916 274 Q CA -0.444 55.314 55.803 -0.076 0.000 0.932 274 Q CB 1.545 30.256 28.738 -0.046 0.000 1.207 274 Q HN 0.758 nan 8.270 nan 0.000 0.426 275 T N 4.089 118.535 114.554 -0.179 0.000 2.863 275 T HA 0.611 4.960 4.350 -0.002 0.000 0.285 275 T C -1.140 173.424 174.700 -0.227 0.000 1.009 275 T CA -0.590 61.384 62.100 -0.210 0.000 0.989 275 T CB 0.936 69.728 68.868 -0.126 0.000 1.004 275 T HN 0.477 nan 8.240 nan 0.000 0.455 276 L N 2.732 123.807 121.223 -0.248 0.000 2.504 276 L HA 0.477 4.816 4.340 -0.002 0.000 0.265 276 L C -0.292 176.373 176.870 -0.343 0.000 0.975 276 L CA -0.323 54.362 54.840 -0.258 0.000 0.864 276 L CB 1.378 43.432 42.059 -0.007 0.000 1.212 276 L HN 0.562 nan 8.230 nan 0.000 0.416 277 M N 1.836 121.133 119.600 -0.505 0.000 2.274 277 M HA 0.436 4.915 4.480 -0.002 0.000 0.344 277 M C -1.301 174.533 176.300 -0.777 0.000 1.161 277 M CA 0.125 55.175 55.300 -0.417 0.000 1.126 277 M CB 1.183 33.623 32.600 -0.266 0.000 1.522 277 M HN 0.413 nan 8.290 nan 0.000 0.461 278 W N 0.780 122.050 121.300 -0.050 0.000 2.839 278 W HA 0.619 5.278 4.660 -0.002 0.000 0.334 278 W C -0.510 176.023 176.519 0.022 0.000 1.064 278 W CA -0.476 56.870 57.345 0.002 0.000 1.236 278 W CB 1.744 31.234 29.460 0.050 0.000 1.405 278 W HN 0.495 nan 8.180 nan 0.000 0.478 279 S N 0.829 116.651 115.700 0.203 0.000 2.556 279 S HA 0.702 5.171 4.470 -0.002 0.000 0.271 279 S C 0.112 174.802 174.600 0.150 0.000 1.135 279 S CA 0.045 58.340 58.200 0.158 0.000 0.858 279 S CB 1.567 64.853 63.200 0.144 0.000 1.114 279 S HN 0.657 nan 8.310 nan 0.000 0.468 280 A N 1.771 124.669 122.820 0.129 0.000 2.195 280 A HA 0.423 4.742 4.320 -0.002 0.000 0.210 280 A C 0.882 178.535 177.584 0.115 0.000 1.165 280 A CA 1.089 53.192 52.037 0.109 0.000 0.806 280 A CB -0.455 18.597 19.000 0.087 0.000 0.847 280 A HN 1.130 nan 8.150 nan 0.000 0.482 281 T N -6.209 108.430 114.554 0.142 0.000 2.841 281 T HA 0.476 4.825 4.350 -0.002 0.000 0.296 281 T C -0.835 174.031 174.700 0.278 0.000 1.166 281 T CA -0.604 61.599 62.100 0.171 0.000 1.007 281 T CB 1.349 70.284 68.868 0.113 0.000 1.253 281 T HN 0.402 nan 8.240 nan 0.000 0.511 282 W N 3.066 124.376 121.300 0.017 0.000 1.259 282 W HA 0.304 4.963 4.660 -0.002 0.000 0.299 282 W C -2.431 174.094 176.519 0.009 0.000 0.843 282 W CA -1.714 55.635 57.345 0.005 0.000 2.171 282 W CB 0.683 30.170 29.460 0.045 0.000 1.945 282 W HN 0.679 nan 8.180 nan 0.000 0.493 283 P HA 0.053 nan 4.420 nan 0.000 0.273 283 P C 0.849 177.918 177.300 -0.384 0.000 1.250 283 P CA 0.138 63.115 63.100 -0.204 0.000 0.793 283 P CB 1.404 33.041 31.700 -0.105 0.000 1.011 284 K N 1.086 121.317 120.400 -0.282 0.000 2.077 284 K HA -0.260 4.059 4.320 -0.002 0.000 0.213 284 K C 1.958 178.388 176.600 -0.283 0.000 1.051 284 K CA 2.393 58.515 56.287 -0.276 0.000 0.929 284 K CB -0.697 31.706 32.500 -0.162 0.000 0.715 284 K HN 0.532 nan 8.250 nan 0.000 0.451 285 E N -0.762 119.313 120.200 -0.208 0.000 2.051 285 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 285 E C 1.823 178.319 176.600 -0.173 0.000 0.991 285 E CA 1.524 57.833 56.400 -0.152 0.000 0.799 285 E CB 0.080 29.723 29.700 -0.095 0.000 0.748 285 E HN 0.190 nan 8.360 nan 0.000 0.449 286 V N 0.721 120.501 119.914 -0.223 0.000 2.358 286 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 286 V C 2.437 178.321 176.094 -0.350 0.000 1.047 286 V CA 1.951 64.132 62.300 -0.199 0.000 1.035 286 V CB -0.568 31.192 31.823 -0.104 0.000 0.658 286 V HN 0.236 nan 8.190 nan 0.000 0.452 287 R N 0.128 120.170 120.500 -0.762 0.000 2.119 287 R HA -0.299 4.040 4.340 -0.002 0.000 0.246 287 R C 2.357 178.499 176.300 -0.263 0.000 1.146 287 R CA 2.302 57.946 56.100 -0.761 0.000 0.962 287 R CB -0.256 29.530 30.300 -0.856 0.000 0.863 287 R HN 0.505 nan 8.270 nan 0.000 0.442 288 Q N 0.028 119.690 119.800 -0.230 0.000 2.172 288 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 288 Q C 1.861 177.760 176.000 -0.168 0.000 0.964 288 Q CA 1.097 56.806 55.803 -0.158 0.000 0.855 288 Q CB -0.162 28.490 28.738 -0.143 0.000 0.918 288 Q HN 0.396 nan 8.270 nan 0.000 0.444 289 L N -0.071 121.073 121.223 -0.132 0.000 2.083 289 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 289 L C 2.012 178.837 176.870 -0.075 0.000 1.083 289 L CA 1.957 56.765 54.840 -0.052 0.000 0.752 289 L CB -0.804 41.297 42.059 0.070 0.000 0.899 289 L HN 0.259 nan 8.230 nan 0.000 0.433 290 A N -0.826 121.914 122.820 -0.134 0.000 1.858 290 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 290 A C 2.139 179.557 177.584 -0.275 0.000 1.190 290 A CA 1.645 53.498 52.037 -0.307 0.000 0.617 290 A CB -0.637 18.140 19.000 -0.371 0.000 0.827 290 A HN 0.484 nan 8.150 nan 0.000 0.443 291 E N 0.450 120.590 120.200 -0.099 0.000 2.097 291 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 291 E C 1.571 178.109 176.600 -0.104 0.000 1.000 291 E CA 1.625 58.030 56.400 0.008 0.000 0.804 291 E CB -0.470 29.237 29.700 0.011 0.000 0.740 291 E HN 0.602 nan 8.360 nan 0.000 0.454 292 D N -0.541 119.698 120.400 -0.268 0.000 2.103 292 D HA -0.082 4.557 4.640 -0.002 0.000 0.199 292 D C 1.474 177.493 176.300 -0.468 0.000 0.978 292 D CA 0.854 54.562 54.000 -0.487 0.000 0.829 292 D CB -0.236 40.036 40.800 -0.880 0.000 0.981 292 D HN 0.168 nan 8.370 nan 0.000 0.464 293 F N -0.110 119.795 119.950 -0.074 0.000 2.695 293 F HA 0.310 4.836 4.527 -0.002 0.000 0.303 293 F C 0.666 176.410 175.800 -0.092 0.000 1.091 293 F CA -0.072 57.881 58.000 -0.078 0.000 1.300 293 F CB 0.250 39.197 39.000 -0.089 0.000 1.071 293 F HN -0.216 nan 8.300 nan 0.000 0.578 294 L N 0.328 121.562 121.223 0.017 0.000 2.341 294 L HA 0.517 4.856 4.340 -0.002 0.000 0.267 294 L C -0.208 176.721 176.870 0.099 0.000 1.009 294 L CA -1.159 53.674 54.840 -0.012 0.000 0.819 294 L CB 1.864 43.788 42.059 -0.226 0.000 1.323 294 L HN -0.328 nan 8.230 nan 0.000 0.425 295 K N 0.910 121.388 120.400 0.130 0.000 2.182 295 K HA 0.146 4.465 4.320 -0.002 0.000 0.262 295 K C -0.489 176.229 176.600 0.197 0.000 0.957 295 K CA -0.685 55.689 56.287 0.146 0.000 0.842 295 K CB 1.386 33.941 32.500 0.091 0.000 1.099 295 K HN 0.559 nan 8.250 nan 0.000 0.438 296 D N 2.410 122.909 120.400 0.164 0.000 2.781 296 D HA -0.237 4.402 4.640 -0.002 0.000 0.221 296 D C -0.563 175.784 176.300 0.078 0.000 1.224 296 D CA 0.911 54.974 54.000 0.104 0.000 0.625 296 D CB -1.021 39.832 40.800 0.088 0.000 0.987 296 D HN 0.415 nan 8.370 nan 0.000 0.402 297 Y N -1.533 118.785 120.300 0.030 0.000 2.298 297 Y HA 0.534 5.083 4.550 -0.002 0.000 0.329 297 Y C 0.640 176.532 175.900 -0.014 0.000 1.293 297 Y CA -1.412 56.685 58.100 -0.004 0.000 1.388 297 Y CB 0.660 39.102 38.460 -0.031 0.000 1.309 297 Y HN -0.092 nan 8.280 nan 0.000 0.544 298 I N 2.884 123.507 120.570 0.089 0.000 2.353 298 I HA 0.125 4.294 4.170 -0.002 0.000 0.293 298 I C -0.418 175.747 176.117 0.080 0.000 0.992 298 I CA -0.569 60.736 61.300 0.009 0.000 1.268 298 I CB 0.561 38.566 38.000 0.009 0.000 1.387 298 I HN 0.754 nan 8.210 nan 0.000 0.478 299 H N 7.292 126.285 119.070 -0.128 0.000 2.581 299 H HA 0.542 5.097 4.556 -0.002 0.000 0.308 299 H C -0.898 174.296 175.328 -0.223 0.000 1.040 299 H CA -0.695 55.232 56.048 -0.202 0.000 1.231 299 H CB 0.660 30.262 29.762 -0.267 0.000 1.396 299 H HN 0.429 nan 8.280 nan 0.000 0.467 300 I N 4.519 125.138 120.570 0.082 0.000 2.392 300 I HA 0.223 4.392 4.170 -0.002 0.000 0.295 300 I C 0.027 176.135 176.117 -0.016 0.000 0.985 300 I CA -0.705 60.580 61.300 -0.026 0.000 1.221 300 I CB 1.368 39.350 38.000 -0.030 0.000 1.366 300 I HN 0.506 nan 8.210 nan 0.000 0.467 301 N N 5.816 124.454 118.700 -0.103 0.000 2.249 301 N HA 0.542 5.281 4.740 -0.002 0.000 0.296 301 N C -1.492 173.982 175.510 -0.060 0.000 1.051 301 N CA -0.508 52.493 53.050 -0.081 0.000 0.815 301 N CB 1.674 40.063 38.487 -0.164 0.000 1.487 301 N HN 0.312 nan 8.380 nan 0.000 0.475 302 I N 1.935 122.488 120.570 -0.028 0.000 2.433 302 I HA 0.784 4.953 4.170 -0.002 0.000 0.292 302 I C 0.893 176.996 176.117 -0.023 0.000 1.001 302 I CA -0.271 61.011 61.300 -0.031 0.000 1.119 302 I CB 0.520 38.508 38.000 -0.020 0.000 1.289 302 I HN 0.724 nan 8.210 nan 0.000 0.438 303 G N 3.730 112.510 108.800 -0.033 0.000 2.357 303 G HA2 0.369 4.328 3.960 -0.002 0.000 0.643 303 G HA3 0.369 4.328 3.960 -0.002 0.000 0.643 303 G C -0.828 174.055 174.900 -0.029 0.000 1.358 303 G CA -0.346 44.740 45.100 -0.024 0.000 0.986 303 G HN 0.878 nan 8.290 nan 0.000 0.620 304 A N 0.000 122.807 122.820 -0.021 0.000 2.254 304 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 304 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 304 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486