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 3gr6_1_D DATA FIRST_RESID -3 DATA SEQUENCE LAAAMLNLEN KTYVIMGIAN KRSIAFGVAK VLDQLGAKLV FTYRKERSRK DATA SEQUENCE ELEKLLEQLN QPEAHLYQID VQSDEEVING FEQIGKDVGN IDGVYHSIAF DATA SEQUENCE ANMEDLRGRF SETSREGFLL AQDISSYSLT IVAHEAKKLM PEGGSIVATT DATA SEQUENCE YLGGEFAVQN YNVMGVAKAS LEANVKYLAL DLGPDNIRVN AISAGPIRTL DATA SEQUENCE SAKGVGGFNT ILKEIEERAP LKRNVDQVEV GKTAAYLLSD LSSGVTGENI DATA SEQUENCE HVDSGFHAIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 L HA 0.000 nan 4.340 nan 0.000 0.249 -3 L C 0.000 176.876 176.870 0.010 0.000 1.165 -3 L CA 0.000 54.846 54.840 0.010 0.000 0.813 -3 L CB 0.000 42.064 42.059 0.009 0.000 0.961 -2 A N 1.707 124.533 122.820 0.011 0.000 2.438 -2 A HA 0.700 4.986 4.320 -0.056 0.000 0.280 -2 A C 0.959 178.551 177.584 0.013 0.000 1.160 -2 A CA 0.463 52.508 52.037 0.013 0.000 0.821 -2 A CB 0.321 19.329 19.000 0.013 0.000 1.101 -2 A HN 0.755 nan 8.150 nan 0.000 0.515 -1 A N 3.151 125.979 122.820 0.015 0.000 2.988 -1 A HA 0.524 4.810 4.320 -0.056 0.000 0.288 -1 A C 1.013 178.609 177.584 0.020 0.000 1.385 -1 A CA 0.350 52.397 52.037 0.017 0.000 1.001 -1 A CB -0.630 18.380 19.000 0.016 0.000 1.071 -1 A HN 1.607 nan 8.150 nan 0.000 0.608 0 A N 0.949 123.781 122.820 0.019 0.000 3.118 0 A HA 0.383 4.669 4.320 -0.056 0.000 0.256 0 A C 1.244 178.841 177.584 0.021 0.000 1.667 0 A CA 0.068 52.118 52.037 0.022 0.000 1.338 0 A CB -0.800 18.212 19.000 0.021 0.000 1.127 0 A HN 0.844 nan 8.150 nan 0.000 0.634 1 M N -0.046 119.568 119.600 0.023 0.000 2.419 1 M HA -0.019 4.427 4.480 -0.056 0.000 0.264 1 M C 0.723 177.042 176.300 0.031 0.000 1.082 1 M CA 1.223 56.539 55.300 0.026 0.000 1.119 1 M CB -0.397 32.219 32.600 0.026 0.000 1.398 1 M HN 0.355 nan 8.290 nan 0.000 0.453 2 L N 2.463 123.707 121.223 0.035 0.000 1.997 2 L HA -0.197 4.109 4.340 -0.056 0.000 0.216 2 L C 1.120 178.014 176.870 0.040 0.000 1.074 2 L CA 2.178 57.041 54.840 0.038 0.000 0.763 2 L CB -1.965 40.115 42.059 0.036 0.000 0.890 2 L HN 0.770 nan 8.230 nan 0.000 0.434 3 N N -0.771 117.953 118.700 0.040 0.000 2.738 3 N HA -0.190 4.516 4.740 -0.056 0.000 0.249 3 N C 0.779 176.335 175.510 0.076 0.000 1.047 3 N CA 0.448 53.525 53.050 0.045 0.000 0.707 3 N CB -0.467 38.042 38.487 0.035 0.000 0.937 3 N HN 0.466 nan 8.380 nan 0.000 0.545 4 L N -1.120 120.157 121.223 0.089 0.000 2.717 4 L HA 0.241 4.547 4.340 -0.056 0.000 0.239 4 L C 0.117 177.091 176.870 0.175 0.000 1.086 4 L CA 0.370 55.312 54.840 0.170 0.000 0.897 4 L CB -0.533 41.629 42.059 0.171 0.000 1.214 4 L HN 0.129 nan 8.230 nan 0.000 0.508 5 E N 2.780 123.038 120.200 0.097 0.000 3.250 5 E HA -0.227 4.089 4.350 -0.056 0.000 0.244 5 E C -0.326 176.301 176.600 0.046 0.000 0.931 5 E CA 1.064 57.504 56.400 0.066 0.000 0.954 5 E CB -0.750 28.976 29.700 0.044 0.000 0.894 5 E HN 0.663 nan 8.360 nan 0.000 0.560 6 N N 0.781 119.504 118.700 0.039 0.000 2.828 6 N HA -0.216 4.490 4.740 -0.056 0.000 0.248 6 N C -0.628 174.864 175.510 -0.030 0.000 1.044 6 N CA 1.187 54.242 53.050 0.008 0.000 0.851 6 N CB -0.723 37.767 38.487 0.004 0.000 1.136 6 N HN 0.491 nan 8.380 nan 0.000 0.572 7 K N 0.557 120.938 120.400 -0.032 0.000 2.098 7 K HA 0.440 4.726 4.320 -0.056 0.000 0.258 7 K C -0.268 176.164 176.600 -0.281 0.000 0.973 7 K CA -0.180 56.006 56.287 -0.168 0.000 0.898 7 K CB 1.168 33.569 32.500 -0.164 0.000 1.057 7 K HN -0.075 nan 8.250 nan 0.000 0.447 8 T N 2.268 116.545 114.554 -0.461 0.000 2.771 8 T HA 0.378 4.694 4.350 -0.056 0.000 0.281 8 T C -1.112 173.169 174.700 -0.698 0.000 0.982 8 T CA -0.543 61.305 62.100 -0.421 0.000 0.978 8 T CB 0.177 68.875 68.868 -0.283 0.000 0.930 8 T HN 0.262 nan 8.240 nan 0.000 0.447 9 Y N 0.831 121.081 120.300 -0.084 0.000 2.429 9 Y HA 0.550 5.067 4.550 -0.055 0.000 0.342 9 Y C 0.041 175.868 175.900 -0.121 0.000 1.004 9 Y CA -1.337 56.721 58.100 -0.069 0.000 1.075 9 Y CB 1.231 39.669 38.460 -0.037 0.000 1.214 9 Y HN 0.287 nan 8.280 nan 0.000 0.455 10 V N 4.865 124.819 119.914 0.067 0.000 2.406 10 V HA 0.290 4.376 4.120 -0.056 0.000 0.272 10 V C -0.079 176.052 176.094 0.062 0.000 1.043 10 V CA -0.579 61.709 62.300 -0.021 0.000 0.915 10 V CB 0.503 32.300 31.823 -0.044 0.000 0.988 10 V HN 0.567 nan 8.190 nan 0.000 0.466 11 I N 6.255 126.815 120.570 -0.017 0.000 2.328 11 I HA 0.424 4.560 4.170 -0.056 0.000 0.287 11 I C -0.063 176.186 176.117 0.220 0.000 1.012 11 I CA -0.109 61.282 61.300 0.152 0.000 1.195 11 I CB 1.178 39.266 38.000 0.146 0.000 1.350 11 I HN 0.451 nan 8.210 nan 0.000 0.464 12 M N 5.094 124.822 119.600 0.214 0.000 2.238 12 M HA 0.501 4.947 4.480 -0.056 0.000 0.350 12 M C 0.721 177.104 176.300 0.137 0.000 1.138 12 M CA -0.271 55.121 55.300 0.153 0.000 1.040 12 M CB 1.662 34.312 32.600 0.083 0.000 1.639 12 M HN 0.860 nan 8.290 nan 0.000 0.451 13 G N 3.105 111.990 108.800 0.142 0.000 2.145 13 G HA2 -0.137 3.789 3.960 -0.056 0.000 0.176 13 G HA3 -0.137 3.789 3.960 -0.056 0.000 0.176 13 G C -0.311 174.683 174.900 0.157 0.000 1.013 13 G CA -0.772 44.398 45.100 0.116 0.000 0.689 13 G HN 0.687 nan 8.290 nan 0.000 0.506 14 I N 1.004 121.690 120.570 0.194 0.000 2.379 14 I HA 0.430 4.566 4.170 -0.056 0.000 0.290 14 I C 1.469 177.627 176.117 0.068 0.000 1.063 14 I CA 0.285 61.670 61.300 0.141 0.000 1.351 14 I CB 1.298 39.387 38.000 0.149 0.000 1.410 14 I HN 0.200 nan 8.210 nan 0.000 0.505 15 A N 5.757 128.595 122.820 0.030 0.000 1.920 15 A HA 0.153 4.439 4.320 -0.056 0.000 0.209 15 A C 0.644 178.183 177.584 -0.075 0.000 1.229 15 A CA 0.869 52.902 52.037 -0.007 0.000 0.671 15 A CB -0.004 19.003 19.000 0.011 0.000 0.886 15 A HN 0.829 nan 8.150 nan 0.000 0.461 16 N N -1.915 116.724 118.700 -0.101 0.000 3.364 16 N HA 0.108 4.814 4.740 -0.056 0.000 0.294 16 N C 0.158 175.516 175.510 -0.253 0.000 1.562 16 N CA -0.019 52.925 53.050 -0.176 0.000 0.862 16 N CB 0.234 38.650 38.487 -0.119 0.000 1.691 16 N HN -0.089 nan 8.380 nan 0.000 0.572 17 K N 0.159 120.385 120.400 -0.290 0.000 2.442 17 K HA -0.021 4.265 4.320 -0.056 0.000 0.198 17 K C 0.369 176.954 176.600 -0.026 0.000 1.042 17 K CA 0.937 57.016 56.287 -0.347 0.000 0.958 17 K CB -0.115 32.224 32.500 -0.269 0.000 0.766 17 K HN 0.737 nan 8.250 nan 0.000 0.474 18 R N 0.417 120.911 120.500 -0.008 0.000 2.317 18 R HA 0.222 4.529 4.340 -0.056 0.000 0.208 18 R C -0.029 176.320 176.300 0.082 0.000 0.914 18 R CA -0.203 55.930 56.100 0.055 0.000 1.060 18 R CB -0.085 30.231 30.300 0.027 0.000 1.015 18 R HN -0.096 nan 8.270 nan 0.000 0.498 19 S N 1.517 117.273 115.700 0.094 0.000 2.549 19 S HA 0.105 4.541 4.470 -0.056 0.000 0.286 19 S C 1.509 176.204 174.600 0.158 0.000 1.314 19 S CA -0.395 57.874 58.200 0.117 0.000 1.062 19 S CB 0.691 63.962 63.200 0.118 0.000 0.865 19 S HN 0.198 nan 8.310 nan 0.000 0.498 20 I N 2.623 123.272 120.570 0.132 0.000 2.264 20 I HA -0.258 3.878 4.170 -0.056 0.000 0.248 20 I C 2.403 178.579 176.117 0.099 0.000 1.111 20 I CA 1.391 62.762 61.300 0.119 0.000 1.382 20 I CB -0.331 37.756 38.000 0.145 0.000 1.060 20 I HN 0.793 nan 8.210 nan 0.000 0.418 21 A N -0.183 122.735 122.820 0.164 0.000 2.125 21 A HA -0.226 4.060 4.320 -0.056 0.000 0.219 21 A C 2.094 179.780 177.584 0.171 0.000 1.156 21 A CA 1.153 53.286 52.037 0.160 0.000 0.671 21 A CB -0.746 18.417 19.000 0.272 0.000 0.794 21 A HN 0.474 nan 8.150 nan 0.000 0.459 22 F N 0.661 120.632 119.950 0.035 0.000 2.270 22 F HA 0.153 4.645 4.527 -0.058 0.000 0.295 22 F C 2.213 178.014 175.800 0.001 0.000 1.087 22 F CA 0.927 58.942 58.000 0.025 0.000 1.365 22 F CB -0.620 38.383 39.000 0.004 0.000 1.056 22 F HN 0.198 nan 8.300 nan 0.000 0.506 23 G N -0.160 108.568 108.800 -0.120 0.000 2.422 23 G HA2 -0.146 3.780 3.960 -0.056 0.000 0.218 23 G HA3 -0.146 3.780 3.960 -0.056 0.000 0.218 23 G C 1.726 176.485 174.900 -0.235 0.000 1.140 23 G CA 1.085 46.059 45.100 -0.210 0.000 0.775 23 G HN 0.293 nan 8.290 nan 0.000 0.545 24 V N 1.748 121.521 119.914 -0.235 0.000 2.261 24 V HA -0.167 3.919 4.120 -0.056 0.000 0.246 24 V C 3.339 179.305 176.094 -0.214 0.000 1.047 24 V CA 2.033 64.148 62.300 -0.308 0.000 1.015 24 V CB -1.113 30.353 31.823 -0.595 0.000 0.642 24 V HN 0.458 nan 8.190 nan 0.000 0.446 25 A N -0.140 122.604 122.820 -0.128 0.000 1.873 25 A HA -0.345 3.941 4.320 -0.056 0.000 0.218 25 A C 2.287 179.801 177.584 -0.117 0.000 1.193 25 A CA 2.618 54.653 52.037 -0.004 0.000 0.629 25 A CB -0.619 18.506 19.000 0.208 0.000 0.826 25 A HN 0.509 nan 8.150 nan 0.000 0.447 26 K N -0.927 119.271 120.400 -0.337 0.000 2.063 26 K HA -0.092 4.194 4.320 -0.056 0.000 0.208 26 K C 1.806 178.303 176.600 -0.172 0.000 1.048 26 K CA 1.668 57.758 56.287 -0.328 0.000 0.928 26 K CB -0.284 31.915 32.500 -0.501 0.000 0.713 26 K HN 0.272 nan 8.250 nan 0.000 0.442 27 V N 0.767 120.581 119.914 -0.167 0.000 2.488 27 V HA -0.143 3.943 4.120 -0.056 0.000 0.246 27 V C 1.990 178.027 176.094 -0.095 0.000 1.046 27 V CA 1.281 63.510 62.300 -0.118 0.000 1.053 27 V CB -0.274 31.478 31.823 -0.118 0.000 0.679 27 V HN 0.281 nan 8.190 nan 0.000 0.458 28 L N 0.257 121.415 121.223 -0.108 0.000 2.141 28 L HA -0.175 4.131 4.340 -0.056 0.000 0.209 28 L C 2.248 179.107 176.870 -0.018 0.000 1.094 28 L CA 2.080 56.866 54.840 -0.089 0.000 0.763 28 L CB -0.596 41.380 42.059 -0.138 0.000 0.908 28 L HN 0.469 nan 8.230 nan 0.000 0.437 29 D N -0.220 120.177 120.400 -0.005 0.000 2.120 29 D HA -0.257 4.349 4.640 -0.056 0.000 0.202 29 D C 2.227 178.539 176.300 0.020 0.000 0.972 29 D CA 0.826 54.847 54.000 0.035 0.000 0.837 29 D CB 0.125 40.954 40.800 0.048 0.000 0.989 29 D HN 0.155 nan 8.370 nan 0.000 0.469 30 Q N -0.817 118.979 119.800 -0.006 0.000 2.234 30 Q HA -0.099 4.207 4.340 -0.056 0.000 0.206 30 Q C 1.163 177.163 176.000 -0.000 0.000 0.980 30 Q CA 0.933 56.731 55.803 -0.008 0.000 0.869 30 Q CB 0.003 28.725 28.738 -0.028 0.000 0.912 30 Q HN 0.284 nan 8.270 nan 0.000 0.436 31 L N -1.061 120.161 121.223 -0.001 0.000 2.628 31 L HA 0.311 4.618 4.340 -0.056 0.000 0.229 31 L C 1.102 177.989 176.870 0.028 0.000 1.137 31 L CA 1.213 56.058 54.840 0.007 0.000 0.909 31 L CB 0.441 42.496 42.059 -0.006 0.000 1.137 31 L HN 0.373 nan 8.230 nan 0.000 0.470 32 G N -1.302 107.520 108.800 0.037 0.000 2.159 32 G HA2 -0.170 3.756 3.960 -0.056 0.000 0.227 32 G HA3 -0.170 3.756 3.960 -0.056 0.000 0.227 32 G C 0.503 175.446 174.900 0.071 0.000 0.986 32 G CA 0.024 45.153 45.100 0.049 0.000 0.651 32 G HN 0.635 nan 8.290 nan 0.000 0.523 33 A N -0.013 122.863 122.820 0.094 0.000 2.354 33 A HA 0.714 5.000 4.320 -0.056 0.000 0.269 33 A C 0.448 178.104 177.584 0.120 0.000 1.109 33 A CA 0.560 52.691 52.037 0.158 0.000 0.800 33 A CB 0.648 19.813 19.000 0.274 0.000 1.045 33 A HN 0.812 nan 8.150 nan 0.000 0.489 34 K N 1.894 122.344 120.400 0.083 0.000 2.143 34 K HA 0.647 4.933 4.320 -0.056 0.000 0.272 34 K C -1.309 175.301 176.600 0.017 0.000 1.001 34 K CA -0.218 56.098 56.287 0.048 0.000 0.915 34 K CB 0.460 32.958 32.500 -0.003 0.000 1.047 34 K HN 0.623 nan 8.250 nan 0.000 0.458 35 L N 3.675 124.900 121.223 0.003 0.000 2.401 35 L HA 0.556 4.862 4.340 -0.056 0.000 0.266 35 L C -1.159 175.563 176.870 -0.247 0.000 0.991 35 L CA -1.337 53.396 54.840 -0.179 0.000 0.818 35 L CB 2.243 44.146 42.059 -0.261 0.000 1.321 35 L HN 0.391 nan 8.230 nan 0.000 0.413 36 V N 2.240 121.916 119.914 -0.397 0.000 2.656 36 V HA 0.549 4.635 4.120 -0.056 0.000 0.307 36 V C -1.098 174.794 176.094 -0.336 0.000 1.051 36 V CA -0.447 61.760 62.300 -0.155 0.000 0.893 36 V CB 2.202 33.952 31.823 -0.121 0.000 0.999 36 V HN 0.393 nan 8.190 nan 0.000 0.426 37 F N 2.062 122.154 119.950 0.236 0.000 2.540 37 F HA 0.693 5.188 4.527 -0.054 0.000 0.317 37 F C 0.429 176.370 175.800 0.234 0.000 1.104 37 F CA -0.529 57.597 58.000 0.210 0.000 0.913 37 F CB 2.407 41.533 39.000 0.210 0.000 1.170 37 F HN 0.519 nan 8.300 nan 0.000 0.450 38 T N 0.467 115.219 114.554 0.329 0.000 2.912 38 T HA 0.819 5.135 4.350 -0.056 0.000 0.288 38 T C -1.208 173.620 174.700 0.213 0.000 1.030 38 T CA -0.575 61.630 62.100 0.175 0.000 1.020 38 T CB 1.892 70.767 68.868 0.011 0.000 1.056 38 T HN 0.585 nan 8.240 nan 0.000 0.480 39 Y N -0.553 119.810 120.300 0.106 0.000 2.625 39 Y HA 0.702 5.223 4.550 -0.049 0.000 0.338 39 Y C 0.700 176.627 175.900 0.045 0.000 1.123 39 Y CA -1.437 56.703 58.100 0.067 0.000 1.046 39 Y CB 1.522 40.008 38.460 0.045 0.000 1.299 39 Y HN 0.751 nan 8.280 nan 0.000 0.464 40 R N 0.879 121.482 120.500 0.173 0.000 2.098 40 R HA 0.369 4.675 4.340 -0.056 0.000 0.203 40 R C -0.405 176.016 176.300 0.201 0.000 1.166 40 R CA 0.040 56.189 56.100 0.081 0.000 1.090 40 R CB 0.258 30.577 30.300 0.033 0.000 0.992 40 R HN 0.749 nan 8.270 nan 0.000 0.477 41 K N 1.390 121.917 120.400 0.211 0.000 2.249 41 K HA -0.014 4.272 4.320 -0.056 0.000 0.280 41 K C 0.419 177.094 176.600 0.124 0.000 1.033 41 K CA -0.107 56.261 56.287 0.136 0.000 0.946 41 K CB 1.673 34.205 32.500 0.052 0.000 1.005 41 K HN 0.050 nan 8.250 nan 0.000 0.469 42 E N 3.226 123.466 120.200 0.067 0.000 2.130 42 E HA -0.239 4.077 4.350 -0.056 0.000 0.196 42 E C 1.198 177.726 176.600 -0.120 0.000 0.998 42 E CA 1.829 58.208 56.400 -0.035 0.000 0.806 42 E CB 0.162 29.857 29.700 -0.008 0.000 0.738 42 E HN 0.473 nan 8.360 nan 0.000 0.459 43 R N -0.362 120.092 120.500 -0.076 0.000 2.159 43 R HA -0.039 4.267 4.340 -0.056 0.000 0.237 43 R C 2.353 178.575 176.300 -0.130 0.000 1.131 43 R CA 1.488 57.533 56.100 -0.092 0.000 0.982 43 R CB -0.270 29.995 30.300 -0.058 0.000 0.868 43 R HN 0.048 nan 8.270 nan 0.000 0.453 44 S N 0.440 116.061 115.700 -0.131 0.000 2.458 44 S HA 0.032 4.468 4.470 -0.056 0.000 0.223 44 S C 1.747 176.157 174.600 -0.316 0.000 1.019 44 S CA 0.203 58.317 58.200 -0.143 0.000 0.937 44 S CB -0.022 63.172 63.200 -0.011 0.000 0.788 44 S HN 0.282 nan 8.310 nan 0.000 0.511 45 R N 1.967 122.085 120.500 -0.637 0.000 2.094 45 R HA -0.118 4.188 4.340 -0.056 0.000 0.239 45 R C 1.940 177.994 176.300 -0.410 0.000 1.137 45 R CA 1.345 56.948 56.100 -0.829 0.000 0.943 45 R CB -0.115 29.516 30.300 -1.116 0.000 0.850 45 R HN 0.146 nan 8.270 nan 0.000 0.433 46 K N 0.545 120.767 120.400 -0.296 0.000 2.009 46 K HA -0.170 4.116 4.320 -0.056 0.000 0.210 46 K C 1.977 178.460 176.600 -0.196 0.000 1.049 46 K CA 1.546 57.711 56.287 -0.204 0.000 0.929 46 K CB -0.317 32.092 32.500 -0.152 0.000 0.714 46 K HN 0.363 nan 8.250 nan 0.000 0.440 47 E N 0.790 120.871 120.200 -0.198 0.000 2.070 47 E HA -0.190 4.126 4.350 -0.056 0.000 0.197 47 E C 2.110 178.555 176.600 -0.259 0.000 1.004 47 E CA 0.764 57.037 56.400 -0.212 0.000 0.805 47 E CB -0.225 29.352 29.700 -0.205 0.000 0.744 47 E HN 0.094 nan 8.360 nan 0.000 0.451 48 L N 1.517 122.576 121.223 -0.274 0.000 1.997 48 L HA -0.229 4.077 4.340 -0.056 0.000 0.216 48 L C 2.263 178.973 176.870 -0.268 0.000 1.074 48 L CA 1.750 56.402 54.840 -0.313 0.000 0.763 48 L CB -1.284 40.596 42.059 -0.298 0.000 0.890 48 L HN 0.159 nan 8.230 nan 0.000 0.434 49 E N -0.718 119.351 120.200 -0.219 0.000 2.070 49 E HA -0.296 4.020 4.350 -0.056 0.000 0.197 49 E C 2.133 178.649 176.600 -0.139 0.000 1.004 49 E CA 1.859 58.162 56.400 -0.162 0.000 0.805 49 E CB -0.073 29.541 29.700 -0.144 0.000 0.744 49 E HN 0.246 nan 8.360 nan 0.000 0.451 50 K N 1.071 121.382 120.400 -0.149 0.000 2.097 50 K HA -0.091 4.195 4.320 -0.056 0.000 0.205 50 K C 1.808 178.328 176.600 -0.132 0.000 1.050 50 K CA 1.091 57.303 56.287 -0.126 0.000 0.938 50 K CB -0.318 32.107 32.500 -0.125 0.000 0.718 50 K HN 0.097 nan 8.250 nan 0.000 0.442 51 L N 1.590 122.693 121.223 -0.200 0.000 2.131 51 L HA -0.063 4.243 4.340 -0.056 0.000 0.210 51 L C 1.824 178.665 176.870 -0.049 0.000 1.092 51 L CA 0.720 55.434 54.840 -0.210 0.000 0.759 51 L CB -0.663 41.112 42.059 -0.473 0.000 0.903 51 L HN 0.293 nan 8.230 nan 0.000 0.435 52 L N -0.535 120.637 121.223 -0.086 0.000 2.786 52 L HA 0.024 4.330 4.340 -0.056 0.000 0.250 52 L C -0.225 176.666 176.870 0.035 0.000 1.151 52 L CA 0.620 55.451 54.840 -0.016 0.000 0.910 52 L CB -1.241 40.787 42.059 -0.052 0.000 1.082 52 L HN 0.341 nan 8.230 nan 0.000 0.433 53 E N 2.663 122.881 120.200 0.030 0.000 2.035 53 E HA 0.296 4.612 4.350 -0.056 0.000 0.271 53 E C -0.069 176.576 176.600 0.074 0.000 0.953 53 E CA -0.508 55.916 56.400 0.040 0.000 0.777 53 E CB 0.610 30.318 29.700 0.013 0.000 1.104 53 E HN 0.366 nan 8.360 nan 0.000 0.408 54 Q N 1.507 121.353 119.800 0.077 0.000 0.461 54 Q HA -0.272 4.034 4.340 -0.056 0.000 0.354 54 Q C -0.905 175.132 176.000 0.062 0.000 1.083 54 Q CA 0.742 56.587 55.803 0.069 0.000 0.268 54 Q CB -0.570 28.221 28.738 0.088 0.000 5.584 54 Q HN 0.527 nan 8.270 nan 0.000 0.327 55 L N 0.210 121.476 121.223 0.071 0.000 2.858 55 L HA 0.433 4.740 4.340 -0.056 0.000 0.251 55 L C 0.122 177.039 176.870 0.078 0.000 1.149 55 L CA 0.304 55.181 54.840 0.062 0.000 0.955 55 L CB -0.292 41.796 42.059 0.048 0.000 1.289 55 L HN 0.429 nan 8.230 nan 0.000 0.542 56 N N -0.020 118.746 118.700 0.110 0.000 2.529 56 N HA 0.268 4.974 4.740 -0.056 0.000 0.278 56 N C 0.904 176.476 175.510 0.103 0.000 1.146 56 N CA -0.003 53.127 53.050 0.133 0.000 0.980 56 N CB 1.085 39.700 38.487 0.214 0.000 1.124 56 N HN 0.072 nan 8.380 nan 0.000 0.458 57 Q N 0.232 120.086 119.800 0.089 0.000 2.442 57 Q HA 0.342 4.648 4.340 -0.056 0.000 0.228 57 Q C -1.692 174.316 176.000 0.013 0.000 0.902 57 Q CA 0.342 56.175 55.803 0.050 0.000 0.933 57 Q CB -1.181 27.584 28.738 0.045 0.000 1.071 57 Q HN 0.515 nan 8.270 nan 0.000 0.562 58 P HA 0.302 nan 4.420 nan 0.000 0.292 58 P C -0.270 176.868 177.300 -0.271 0.000 1.304 58 P CA -0.618 62.384 63.100 -0.162 0.000 0.848 58 P CB 1.561 33.130 31.700 -0.218 0.000 1.260 59 E N -0.430 119.430 120.200 -0.566 0.000 2.400 59 E HA 0.108 4.424 4.350 -0.056 0.000 0.195 59 E C 0.415 176.960 176.600 -0.091 0.000 1.012 59 E CA -0.101 56.095 56.400 -0.340 0.000 0.875 59 E CB -0.108 29.372 29.700 -0.368 0.000 0.859 59 E HN 0.511 nan 8.360 nan 0.000 0.498 60 A N 2.383 125.237 122.820 0.057 0.000 3.051 60 A HA -0.021 4.265 4.320 -0.056 0.000 0.275 60 A C -0.691 177.103 177.584 0.349 0.000 1.900 60 A CA 0.062 52.233 52.037 0.223 0.000 1.496 60 A CB -1.078 18.259 19.000 0.561 0.000 1.013 60 A HN 0.431 nan 8.150 nan 0.000 0.611 61 H N -0.882 118.300 119.070 0.186 0.000 2.631 61 H HA -0.149 4.374 4.556 -0.055 0.000 0.322 61 H C -0.919 174.556 175.328 0.246 0.000 1.035 61 H CA 0.300 56.470 56.048 0.204 0.000 1.070 61 H CB -1.176 28.764 29.762 0.297 0.000 1.622 61 H HN 0.386 nan 8.280 nan 0.000 0.373 62 L N 2.984 124.238 121.223 0.051 0.000 2.257 62 L HA 0.336 4.642 4.340 -0.056 0.000 0.290 62 L C 0.103 176.890 176.870 -0.138 0.000 1.044 62 L CA -0.129 54.814 54.840 0.172 0.000 0.810 62 L CB 0.409 42.544 42.059 0.126 0.000 1.193 62 L HN 0.252 nan 8.230 nan 0.000 0.425 63 Y N 1.504 121.899 120.300 0.159 0.000 2.446 63 Y HA 0.435 4.961 4.550 -0.040 0.000 0.345 63 Y C 0.228 175.845 175.900 -0.473 0.000 0.984 63 Y CA -0.746 57.313 58.100 -0.069 0.000 1.058 63 Y CB 1.787 40.177 38.460 -0.117 0.000 1.220 63 Y HN 0.435 nan 8.280 nan 0.000 0.455 64 Q N 3.954 123.485 119.800 -0.449 0.000 2.322 64 Q HA 0.507 4.814 4.340 -0.056 0.000 0.256 64 Q C -1.382 174.413 176.000 -0.342 0.000 0.960 64 Q CA -0.162 55.154 55.803 -0.812 0.000 0.934 64 Q CB 0.526 28.980 28.738 -0.473 0.000 1.200 64 Q HN 0.668 nan 8.270 nan 0.000 0.435 65 I N 3.447 123.833 120.570 -0.306 0.000 2.468 65 I HA 0.176 4.313 4.170 -0.056 0.000 0.284 65 I C -0.767 175.314 176.117 -0.059 0.000 1.038 65 I CA -0.745 60.494 61.300 -0.102 0.000 1.083 65 I CB 1.774 39.759 38.000 -0.024 0.000 1.223 65 I HN 0.465 nan 8.210 nan 0.000 0.443 66 D N 6.050 126.432 120.400 -0.030 0.000 2.380 66 D HA 0.111 4.717 4.640 -0.056 0.000 0.230 66 D C 1.267 177.584 176.300 0.027 0.000 1.154 66 D CA -0.301 53.695 54.000 -0.006 0.000 0.859 66 D CB 1.874 42.667 40.800 -0.012 0.000 1.045 66 D HN 0.437 nan 8.370 nan 0.000 0.495 67 V N 2.145 122.086 119.914 0.044 0.000 2.944 67 V HA -0.235 3.851 4.120 -0.056 0.000 0.265 67 V C 1.654 177.801 176.094 0.089 0.000 1.125 67 V CA 1.365 63.711 62.300 0.076 0.000 1.145 67 V CB -0.689 31.190 31.823 0.094 0.000 0.725 67 V HN 0.511 nan 8.190 nan 0.000 0.510 68 Q N 0.788 120.625 119.800 0.062 0.000 2.378 68 Q HA 0.076 4.382 4.340 -0.056 0.000 0.205 68 Q C 1.294 177.333 176.000 0.066 0.000 0.954 68 Q CA 0.951 56.793 55.803 0.065 0.000 0.901 68 Q CB 0.202 28.955 28.738 0.026 0.000 0.981 68 Q HN 0.728 nan 8.270 nan 0.000 0.483 69 S N 0.496 116.230 115.700 0.057 0.000 2.422 69 S HA 0.083 4.519 4.470 -0.056 0.000 0.308 69 S C 0.150 174.792 174.600 0.070 0.000 1.097 69 S CA -0.751 57.480 58.200 0.052 0.000 1.099 69 S CB 0.994 64.215 63.200 0.035 0.000 0.976 69 S HN 0.047 nan 8.310 nan 0.000 0.471 70 D N 3.642 124.087 120.400 0.075 0.000 2.104 70 D HA -0.113 4.493 4.640 -0.056 0.000 0.194 70 D C 1.682 178.023 176.300 0.069 0.000 0.994 70 D CA 1.432 55.482 54.000 0.084 0.000 0.830 70 D CB -0.091 40.755 40.800 0.077 0.000 0.959 70 D HN 0.792 nan 8.370 nan 0.000 0.452 71 E N 0.951 121.184 120.200 0.055 0.000 2.070 71 E HA -0.198 4.119 4.350 -0.056 0.000 0.197 71 E C 1.858 178.492 176.600 0.056 0.000 1.004 71 E CA 1.382 57.812 56.400 0.050 0.000 0.805 71 E CB -0.055 29.667 29.700 0.038 0.000 0.744 71 E HN 0.351 nan 8.360 nan 0.000 0.451 72 E N -0.567 119.665 120.200 0.053 0.000 2.110 72 E HA -0.178 4.138 4.350 -0.056 0.000 0.193 72 E C 2.198 178.849 176.600 0.085 0.000 0.988 72 E CA 1.366 57.797 56.400 0.052 0.000 0.804 72 E CB -0.121 29.598 29.700 0.031 0.000 0.745 72 E HN 0.316 nan 8.360 nan 0.000 0.458 73 V N 0.418 120.399 119.914 0.112 0.000 2.446 73 V HA -0.147 3.939 4.120 -0.056 0.000 0.244 73 V C 1.997 178.216 176.094 0.208 0.000 1.039 73 V CA 1.028 63.447 62.300 0.199 0.000 1.045 73 V CB -0.226 31.696 31.823 0.165 0.000 0.681 73 V HN 0.163 nan 8.190 nan 0.000 0.459 74 I N 1.610 122.248 120.570 0.113 0.000 2.118 74 I HA -0.257 3.880 4.170 -0.056 0.000 0.241 74 I C 2.461 178.642 176.117 0.107 0.000 1.070 74 I CA 2.385 63.741 61.300 0.093 0.000 1.327 74 I CB -0.584 37.458 38.000 0.069 0.000 1.034 74 I HN 0.399 nan 8.210 nan 0.000 0.405 75 N N 0.606 119.359 118.700 0.088 0.000 2.333 75 N HA -0.045 4.661 4.740 -0.056 0.000 0.178 75 N C 1.881 177.426 175.510 0.058 0.000 1.018 75 N CA 1.281 54.371 53.050 0.066 0.000 0.882 75 N CB -0.578 37.941 38.487 0.053 0.000 0.984 75 N HN 0.427 nan 8.380 nan 0.000 0.434 76 G N 0.462 109.299 108.800 0.063 0.000 2.459 76 G HA2 -0.217 3.709 3.960 -0.056 0.000 0.217 76 G HA3 -0.217 3.709 3.960 -0.056 0.000 0.217 76 G C 1.280 176.072 174.900 -0.180 0.000 1.183 76 G CA 0.391 45.472 45.100 -0.031 0.000 0.776 76 G HN 0.194 nan 8.290 nan 0.000 0.552 77 F N 0.802 120.678 119.950 -0.123 0.000 2.186 77 F HA 0.072 4.560 4.527 -0.064 0.000 0.299 77 F C 2.631 178.349 175.800 -0.137 0.000 1.090 77 F CA 1.356 59.266 58.000 -0.151 0.000 1.307 77 F CB -0.139 38.794 39.000 -0.111 0.000 1.019 77 F HN 0.159 nan 8.300 nan 0.000 0.489 78 E N -0.034 120.213 120.200 0.079 0.000 2.070 78 E HA -0.315 4.001 4.350 -0.056 0.000 0.197 78 E C 2.189 178.779 176.600 -0.018 0.000 1.004 78 E CA 1.587 58.001 56.400 0.024 0.000 0.805 78 E CB -0.101 29.618 29.700 0.032 0.000 0.744 78 E HN 0.278 nan 8.360 nan 0.000 0.451 79 Q N 0.639 120.420 119.800 -0.032 0.000 2.050 79 Q HA -0.118 4.188 4.340 -0.056 0.000 0.202 79 Q C 2.116 178.044 176.000 -0.119 0.000 0.980 79 Q CA 1.310 57.103 55.803 -0.016 0.000 0.840 79 Q CB -0.312 28.477 28.738 0.085 0.000 0.898 79 Q HN 0.331 nan 8.270 nan 0.000 0.424 80 I N -0.340 119.964 120.570 -0.444 0.000 2.143 80 I HA -0.364 3.772 4.170 -0.056 0.000 0.245 80 I C 2.125 178.111 176.117 -0.218 0.000 1.068 80 I CA 1.590 62.565 61.300 -0.542 0.000 1.326 80 I CB -0.803 36.790 38.000 -0.678 0.000 1.028 80 I HN 0.394 nan 8.210 nan 0.000 0.412 81 G N 0.569 109.283 108.800 -0.144 0.000 2.418 81 G HA2 -0.214 3.712 3.960 -0.056 0.000 0.217 81 G HA3 -0.214 3.712 3.960 -0.056 0.000 0.217 81 G C 1.702 176.573 174.900 -0.049 0.000 1.158 81 G CA 0.583 45.635 45.100 -0.079 0.000 0.771 81 G HN 0.348 nan 8.290 nan 0.000 0.545 82 K N 0.172 120.556 120.400 -0.026 0.000 2.148 82 K HA -0.034 4.253 4.320 -0.056 0.000 0.204 82 K C 1.835 178.447 176.600 0.019 0.000 1.050 82 K CA 1.233 57.521 56.287 0.001 0.000 0.942 82 K CB -0.009 32.502 32.500 0.018 0.000 0.724 82 K HN 0.163 nan 8.250 nan 0.000 0.446 83 D N -0.127 120.294 120.400 0.035 0.000 2.216 83 D HA -0.087 4.519 4.640 -0.056 0.000 0.208 83 D C 1.667 177.999 176.300 0.054 0.000 0.960 83 D CA 0.918 54.973 54.000 0.092 0.000 0.861 83 D CB 0.432 41.364 40.800 0.221 0.000 0.985 83 D HN 0.144 nan 8.370 nan 0.000 0.493 84 V N -3.762 116.133 119.914 -0.033 0.000 3.502 84 V HA 0.597 4.683 4.120 -0.056 0.000 0.288 84 V C 1.055 177.091 176.094 -0.097 0.000 1.461 84 V CA 0.787 63.026 62.300 -0.103 0.000 1.029 84 V CB 0.320 31.973 31.823 -0.283 0.000 0.843 84 V HN 0.226 nan 8.190 nan 0.000 0.438 85 G N 2.746 111.501 108.800 -0.075 0.000 2.509 85 G HA2 -0.310 3.616 3.960 -0.056 0.000 0.259 85 G HA3 -0.310 3.616 3.960 -0.056 0.000 0.259 85 G C -0.181 174.668 174.900 -0.084 0.000 1.169 85 G CA 0.320 45.380 45.100 -0.066 0.000 0.953 85 G HN 1.416 nan 8.290 nan 0.000 0.563 86 N N 0.011 118.663 118.700 -0.081 0.000 2.483 86 N HA 0.621 5.327 4.740 -0.056 0.000 0.269 86 N C -0.416 175.021 175.510 -0.122 0.000 1.209 86 N CA -0.378 52.618 53.050 -0.089 0.000 0.969 86 N CB 1.318 39.763 38.487 -0.069 0.000 1.173 86 N HN 0.726 nan 8.380 nan 0.000 0.475 87 I N -0.581 119.918 120.570 -0.119 0.000 2.693 87 I HA 0.282 4.419 4.170 -0.056 0.000 0.303 87 I C 0.122 176.131 176.117 -0.179 0.000 1.025 87 I CA -0.566 60.639 61.300 -0.158 0.000 1.086 87 I CB 1.975 39.915 38.000 -0.100 0.000 1.268 87 I HN 0.669 nan 8.210 nan 0.000 0.440 88 D N 2.971 123.189 120.400 -0.304 0.000 2.449 88 D HA 0.321 4.927 4.640 -0.056 0.000 0.210 88 D C 0.448 176.672 176.300 -0.128 0.000 1.094 88 D CA 0.357 54.181 54.000 -0.294 0.000 0.846 88 D CB 1.514 42.037 40.800 -0.462 0.000 1.003 88 D HN 0.639 nan 8.370 nan 0.000 0.504 89 G N -0.000 108.771 108.800 -0.049 0.000 2.430 89 G HA2 0.436 4.362 3.960 -0.056 0.000 0.300 89 G HA3 0.436 4.362 3.960 -0.056 0.000 0.300 89 G C -1.968 173.076 174.900 0.240 0.000 1.330 89 G CA -0.441 44.786 45.100 0.212 0.000 0.813 89 G HN -0.052 nan 8.290 nan 0.000 0.487 90 V N 0.016 120.071 119.914 0.234 0.000 2.777 90 V HA 0.493 4.579 4.120 -0.056 0.000 0.306 90 V C -1.696 174.525 176.094 0.211 0.000 1.112 90 V CA -0.726 61.704 62.300 0.217 0.000 0.917 90 V CB 1.912 33.848 31.823 0.187 0.000 1.018 90 V HN 0.842 nan 8.190 nan 0.000 0.426 91 Y N 4.250 124.627 120.300 0.128 0.000 2.331 91 Y HA 0.536 5.053 4.550 -0.056 0.000 0.338 91 Y C -0.060 175.935 175.900 0.160 0.000 0.976 91 Y CA -0.335 57.833 58.100 0.113 0.000 1.137 91 Y CB 0.826 39.327 38.460 0.069 0.000 1.172 91 Y HN 0.778 nan 8.280 nan 0.000 0.478 92 H N 4.500 123.250 119.070 -0.535 0.000 2.504 92 H HA 0.385 4.904 4.556 -0.060 0.000 0.322 92 H C -1.072 174.110 175.328 -0.243 0.000 1.055 92 H CA -0.044 55.863 56.048 -0.236 0.000 1.231 92 H CB 1.699 31.358 29.762 -0.173 0.000 1.417 92 H HN 0.661 nan 8.280 nan 0.000 0.472 93 S N 6.586 122.143 115.700 -0.240 0.000 2.569 93 S HA 0.341 4.777 4.470 -0.056 0.000 0.215 93 S C -0.714 173.838 174.600 -0.081 0.000 1.096 93 S CA -0.399 57.793 58.200 -0.013 0.000 1.183 93 S CB -0.495 62.856 63.200 0.253 0.000 1.324 93 S HN 0.582 nan 8.310 nan 0.000 0.421 94 I N 2.368 122.772 120.570 -0.277 0.000 2.418 94 I HA 0.749 4.885 4.170 -0.056 0.000 0.287 94 I C -0.198 175.928 176.117 0.014 0.000 1.008 94 I CA -0.423 60.775 61.300 -0.171 0.000 1.104 94 I CB 1.823 39.611 38.000 -0.355 0.000 1.264 94 I HN 0.402 nan 8.210 nan 0.000 0.438 95 A N 6.036 128.909 122.820 0.088 0.000 2.587 95 A HA 0.901 5.187 4.320 -0.056 0.000 0.293 95 A C -1.787 175.919 177.584 0.204 0.000 1.087 95 A CA -0.452 51.662 52.037 0.130 0.000 0.692 95 A CB 1.928 20.988 19.000 0.099 0.000 1.291 95 A HN 0.564 nan 8.150 nan 0.000 0.407 96 F N -0.043 119.910 119.950 0.006 0.000 2.650 96 F HA 0.678 5.171 4.527 -0.056 0.000 0.310 96 F C -0.408 175.377 175.800 -0.024 0.000 1.112 96 F CA 0.439 58.436 58.000 -0.005 0.000 0.986 96 F CB 1.748 40.752 39.000 0.006 0.000 1.285 96 F HN 1.218 nan 8.300 nan 0.000 0.440 97 A N 3.571 125.934 122.820 -0.761 0.000 2.556 97 A HA 0.623 4.909 4.320 -0.056 0.000 0.294 97 A C -1.460 175.635 177.584 -0.815 0.000 1.091 97 A CA -1.019 50.722 52.037 -0.493 0.000 0.704 97 A CB 1.289 20.098 19.000 -0.318 0.000 1.300 97 A HN 0.659 nan 8.150 nan 0.000 0.406 98 N N 1.650 120.170 118.700 -0.299 0.000 2.492 98 N HA 0.025 4.731 4.740 -0.056 0.000 0.260 98 N C 1.294 176.700 175.510 -0.174 0.000 1.215 98 N CA -0.218 52.733 53.050 -0.166 0.000 0.923 98 N CB 0.836 39.335 38.487 0.019 0.000 1.092 98 N HN 0.824 nan 8.380 nan 0.000 0.448 99 M N 2.275 121.801 119.600 -0.123 0.000 2.149 99 M HA -0.199 4.247 4.480 -0.056 0.000 0.261 99 M C 1.594 177.875 176.300 -0.032 0.000 1.064 99 M CA 1.738 56.990 55.300 -0.080 0.000 1.102 99 M CB -0.234 32.342 32.600 -0.039 0.000 1.369 99 M HN 0.605 nan 8.290 nan 0.000 0.408 100 E N 0.137 120.333 120.200 -0.006 0.000 2.058 100 E HA -0.255 4.061 4.350 -0.056 0.000 0.194 100 E C 1.352 177.966 176.600 0.023 0.000 0.997 100 E CA 1.779 58.188 56.400 0.015 0.000 0.801 100 E CB -0.982 28.733 29.700 0.025 0.000 0.746 100 E HN 0.523 nan 8.360 nan 0.000 0.450 101 D N 1.419 121.830 120.400 0.019 0.000 2.097 101 D HA -0.086 4.520 4.640 -0.056 0.000 0.195 101 D C 2.287 178.615 176.300 0.047 0.000 0.989 101 D CA 0.896 54.922 54.000 0.043 0.000 0.827 101 D CB -0.333 40.492 40.800 0.042 0.000 0.966 101 D HN 0.210 nan 8.370 nan 0.000 0.456 102 L N 0.510 121.732 121.223 -0.002 0.000 2.549 102 L HA -0.085 4.221 4.340 -0.056 0.000 0.229 102 L C 2.500 179.395 176.870 0.042 0.000 1.158 102 L CA 0.350 55.191 54.840 0.001 0.000 0.842 102 L CB -0.052 41.977 42.059 -0.050 0.000 0.952 102 L HN -0.029 nan 8.230 nan 0.000 0.452 103 R N 0.356 120.882 120.500 0.043 0.000 2.065 103 R HA 0.085 4.391 4.340 -0.056 0.000 0.224 103 R C 0.402 176.740 176.300 0.064 0.000 1.161 103 R CA 1.083 57.211 56.100 0.047 0.000 0.923 103 R CB -0.070 30.251 30.300 0.034 0.000 0.822 103 R HN 0.320 nan 8.270 nan 0.000 0.437 104 G N 1.317 110.158 108.800 0.069 0.000 3.306 104 G HA2 -0.123 3.803 3.960 -0.056 0.000 0.672 104 G HA3 -0.123 3.803 3.960 -0.056 0.000 0.672 104 G C -0.998 173.960 174.900 0.096 0.000 1.212 104 G CA -0.792 44.349 45.100 0.069 0.000 1.150 104 G HN 0.212 nan 8.290 nan 0.000 0.509 105 R N 1.520 122.073 120.500 0.088 0.000 2.504 105 R HA 0.105 4.411 4.340 -0.056 0.000 0.291 105 R C 1.426 177.814 176.300 0.147 0.000 0.974 105 R CA 0.192 56.358 56.100 0.109 0.000 1.077 105 R CB 0.292 30.633 30.300 0.069 0.000 0.926 105 R HN 0.600 nan 8.270 nan 0.000 0.407 106 F N 2.737 122.720 119.950 0.055 0.000 2.095 106 F HA -0.290 4.203 4.527 -0.057 0.000 0.298 106 F C 2.398 178.234 175.800 0.060 0.000 1.104 106 F CA 2.088 60.127 58.000 0.065 0.000 1.232 106 F CB -0.009 39.039 39.000 0.079 0.000 0.987 106 F HN 0.606 nan 8.300 nan 0.000 0.475 107 S N -0.508 115.086 115.700 -0.177 0.000 2.465 107 S HA -0.222 4.214 4.470 -0.056 0.000 0.241 107 S C 1.433 175.904 174.600 -0.215 0.000 1.000 107 S CA 1.434 59.468 58.200 -0.278 0.000 0.964 107 S CB -0.734 62.404 63.200 -0.104 0.000 0.763 107 S HN 0.644 nan 8.310 nan 0.000 0.512 108 E N 1.216 121.343 120.200 -0.122 0.000 2.502 108 E HA 0.067 4.383 4.350 -0.056 0.000 0.194 108 E C -0.214 176.345 176.600 -0.068 0.000 1.062 108 E CA 0.086 56.443 56.400 -0.072 0.000 0.867 108 E CB -0.033 29.655 29.700 -0.020 0.000 0.888 108 E HN 0.460 nan 8.360 nan 0.000 0.510 109 T N 1.888 116.375 114.554 -0.112 0.000 2.902 109 T HA 0.031 4.347 4.350 -0.056 0.000 0.301 109 T C 0.403 175.088 174.700 -0.025 0.000 1.012 109 T CA -0.201 61.881 62.100 -0.030 0.000 1.151 109 T CB 0.840 69.713 68.868 0.009 0.000 0.946 109 T HN 0.118 nan 8.240 nan 0.000 0.542 110 S N 3.311 119.026 115.700 0.026 0.000 2.585 110 S HA 0.208 4.644 4.470 -0.056 0.000 0.273 110 S C 1.351 175.993 174.600 0.069 0.000 1.339 110 S CA -0.931 57.286 58.200 0.029 0.000 1.028 110 S CB 1.023 64.246 63.200 0.038 0.000 0.906 110 S HN 0.765 nan 8.310 nan 0.000 0.528 111 R N 1.236 121.757 120.500 0.036 0.000 2.083 111 R HA -0.145 4.161 4.340 -0.056 0.000 0.237 111 R C 2.095 178.464 176.300 0.115 0.000 1.137 111 R CA 1.993 58.127 56.100 0.056 0.000 0.951 111 R CB -0.325 29.978 30.300 0.006 0.000 0.851 111 R HN 0.908 nan 8.270 nan 0.000 0.434 112 E N -0.868 119.383 120.200 0.086 0.000 2.072 112 E HA -0.115 4.201 4.350 -0.056 0.000 0.191 112 E C 1.947 178.616 176.600 0.115 0.000 0.985 112 E CA 1.458 57.911 56.400 0.089 0.000 0.801 112 E CB -0.688 29.050 29.700 0.063 0.000 0.750 112 E HN 0.509 nan 8.360 nan 0.000 0.452 113 G N 0.478 109.349 108.800 0.119 0.000 2.403 113 G HA2 -0.204 3.722 3.960 -0.056 0.000 0.216 113 G HA3 -0.204 3.722 3.960 -0.056 0.000 0.216 113 G C 1.415 176.400 174.900 0.142 0.000 1.154 113 G CA 0.417 45.588 45.100 0.118 0.000 0.784 113 G HN 0.247 nan 8.290 nan 0.000 0.538 114 F N 0.703 120.684 119.950 0.052 0.000 2.065 114 F HA -0.090 4.403 4.527 -0.056 0.000 0.298 114 F C 2.294 178.132 175.800 0.064 0.000 1.112 114 F CA 1.208 59.250 58.000 0.070 0.000 1.212 114 F CB -0.055 38.982 39.000 0.061 0.000 0.975 114 F HN 0.058 nan 8.300 nan 0.000 0.476 115 L N -0.445 120.950 121.223 0.285 0.000 2.179 115 L HA -0.086 4.220 4.340 -0.056 0.000 0.208 115 L C 2.159 179.078 176.870 0.081 0.000 1.096 115 L CA 1.088 56.041 54.840 0.188 0.000 0.779 115 L CB -1.257 40.914 42.059 0.186 0.000 0.922 115 L HN 0.275 nan 8.230 nan 0.000 0.443 116 L N -0.211 121.066 121.223 0.090 0.000 2.012 116 L HA -0.160 4.146 4.340 -0.056 0.000 0.210 116 L C 2.532 179.456 176.870 0.090 0.000 1.073 116 L CA 2.082 56.982 54.840 0.100 0.000 0.748 116 L CB -0.896 41.247 42.059 0.140 0.000 0.891 116 L HN 0.199 nan 8.230 nan 0.000 0.431 117 A N -1.107 121.726 122.820 0.022 0.000 1.883 117 A HA -0.250 4.036 4.320 -0.056 0.000 0.217 117 A C 2.165 179.715 177.584 -0.056 0.000 1.186 117 A CA 1.846 53.859 52.037 -0.041 0.000 0.624 117 A CB -0.632 18.270 19.000 -0.162 0.000 0.822 117 A HN 0.638 nan 8.150 nan 0.000 0.444 118 Q N -0.453 119.277 119.800 -0.116 0.000 2.119 118 Q HA -0.184 4.122 4.340 -0.056 0.000 0.201 118 Q C 1.739 177.772 176.000 0.055 0.000 0.972 118 Q CA 1.604 57.371 55.803 -0.060 0.000 0.847 118 Q CB -0.499 28.199 28.738 -0.067 0.000 0.903 118 Q HN 0.742 nan 8.270 nan 0.000 0.433 119 D N 0.829 121.273 120.400 0.073 0.000 2.088 119 D HA -0.118 4.488 4.640 -0.056 0.000 0.191 119 D C 1.875 178.278 176.300 0.171 0.000 0.992 119 D CA 1.153 55.230 54.000 0.129 0.000 0.831 119 D CB -0.192 40.664 40.800 0.093 0.000 0.973 119 D HN 0.195 nan 8.370 nan 0.000 0.447 120 I N -0.271 120.383 120.570 0.140 0.000 2.617 120 I HA -0.112 4.024 4.170 -0.056 0.000 0.256 120 I C 1.926 178.139 176.117 0.161 0.000 1.167 120 I CA 0.610 62.000 61.300 0.149 0.000 1.469 120 I CB 0.056 38.149 38.000 0.156 0.000 1.098 120 I HN -0.065 nan 8.210 nan 0.000 0.436 121 S N -1.244 114.535 115.700 0.131 0.000 2.517 121 S HA 0.070 4.506 4.470 -0.056 0.000 0.214 121 S C 1.699 176.363 174.600 0.107 0.000 0.991 121 S CA 0.570 58.845 58.200 0.126 0.000 0.906 121 S CB 0.505 63.741 63.200 0.061 0.000 0.789 121 S HN 0.405 nan 8.310 nan 0.000 0.513 122 S N -0.503 115.248 115.700 0.085 0.000 3.608 122 S HA 0.165 4.601 4.470 -0.056 0.000 0.234 122 S C 1.372 175.993 174.600 0.034 0.000 1.077 122 S CA -0.255 57.969 58.200 0.041 0.000 0.827 122 S CB -0.751 62.473 63.200 0.041 0.000 0.964 122 S HN 0.385 nan 8.310 nan 0.000 0.547 123 Y N 3.540 123.836 120.300 -0.006 0.000 2.224 123 Y HA -0.090 4.426 4.550 -0.056 0.000 0.289 123 Y C 2.514 178.410 175.900 -0.007 0.000 1.146 123 Y CA 2.279 60.371 58.100 -0.014 0.000 1.182 123 Y CB -0.742 37.715 38.460 -0.005 0.000 0.983 123 Y HN 0.479 nan 8.280 nan 0.000 0.524 124 S N 0.020 115.677 115.700 -0.071 0.000 2.413 124 S HA -0.303 4.133 4.470 -0.056 0.000 0.237 124 S C 1.960 176.447 174.600 -0.190 0.000 1.044 124 S CA 1.630 59.782 58.200 -0.079 0.000 1.024 124 S CB -1.246 62.057 63.200 0.172 0.000 0.829 124 S HN 0.509 nan 8.310 nan 0.000 0.475 125 L N 1.945 122.984 121.223 -0.307 0.000 2.141 125 L HA 0.012 4.318 4.340 -0.056 0.000 0.209 125 L C 2.397 179.056 176.870 -0.351 0.000 1.094 125 L CA 2.021 56.587 54.840 -0.457 0.000 0.763 125 L CB -1.075 40.659 42.059 -0.543 0.000 0.908 125 L HN 0.334 nan 8.230 nan 0.000 0.437 126 T N -0.101 114.201 114.554 -0.421 0.000 2.812 126 T HA -0.060 4.256 4.350 -0.056 0.000 0.264 126 T C 1.765 176.226 174.700 -0.399 0.000 1.042 126 T CA 1.835 63.703 62.100 -0.387 0.000 1.140 126 T CB -0.286 68.360 68.868 -0.370 0.000 0.870 126 T HN 0.364 nan 8.240 nan 0.000 0.445 127 I N 0.892 121.101 120.570 -0.602 0.000 2.353 127 I HA -0.022 4.114 4.170 -0.056 0.000 0.248 127 I C 2.402 178.362 176.117 -0.263 0.000 1.119 127 I CA 0.560 61.669 61.300 -0.319 0.000 1.417 127 I CB -1.156 36.703 38.000 -0.236 0.000 1.078 127 I HN -0.010 nan 8.210 nan 0.000 0.421 128 V N 1.413 121.147 119.914 -0.301 0.000 2.295 128 V HA -0.293 3.793 4.120 -0.056 0.000 0.246 128 V C 2.859 178.711 176.094 -0.403 0.000 1.049 128 V CA 2.142 64.220 62.300 -0.371 0.000 1.024 128 V CB -1.074 30.669 31.823 -0.133 0.000 0.648 128 V HN 0.554 nan 8.190 nan 0.000 0.447 129 A N -0.892 121.773 122.820 -0.258 0.000 1.933 129 A HA -0.284 4.002 4.320 -0.056 0.000 0.218 129 A C 2.054 179.530 177.584 -0.181 0.000 1.175 129 A CA 2.231 54.151 52.037 -0.196 0.000 0.628 129 A CB -0.779 18.136 19.000 -0.142 0.000 0.814 129 A HN 0.771 nan 8.150 nan 0.000 0.444 130 H N 0.004 118.933 119.070 -0.235 0.000 2.270 130 H HA -0.097 4.447 4.556 -0.019 0.000 0.299 130 H C 1.967 177.166 175.328 -0.215 0.000 1.077 130 H CA 1.988 57.925 56.048 -0.184 0.000 1.294 130 H CB -0.011 29.664 29.762 -0.145 0.000 1.371 130 H HN 0.342 nan 8.280 nan 0.000 0.491 131 E N 0.444 120.417 120.200 -0.379 0.000 2.118 131 E HA -0.171 4.145 4.350 -0.056 0.000 0.195 131 E C 2.368 178.683 176.600 -0.474 0.000 0.992 131 E CA 1.062 57.191 56.400 -0.451 0.000 0.804 131 E CB -0.726 28.687 29.700 -0.477 0.000 0.741 131 E HN 0.640 nan 8.360 nan 0.000 0.458 132 A N 1.465 123.929 122.820 -0.593 0.000 1.930 132 A HA -0.178 4.108 4.320 -0.056 0.000 0.217 132 A C 2.140 179.632 177.584 -0.153 0.000 1.175 132 A CA 1.703 53.564 52.037 -0.293 0.000 0.627 132 A CB -0.451 18.414 19.000 -0.226 0.000 0.815 132 A HN 0.222 nan 8.150 nan 0.000 0.443 133 K N 0.186 120.467 120.400 -0.199 0.000 2.218 133 K HA -0.214 4.072 4.320 -0.056 0.000 0.205 133 K C 1.778 178.294 176.600 -0.139 0.000 1.046 133 K CA 1.830 58.025 56.287 -0.152 0.000 0.933 133 K CB -0.166 32.232 32.500 -0.171 0.000 0.728 133 K HN 0.475 nan 8.250 nan 0.000 0.454 134 K N 0.242 120.540 120.400 -0.171 0.000 2.148 134 K HA -0.037 4.249 4.320 -0.056 0.000 0.204 134 K C 1.540 178.090 176.600 -0.083 0.000 1.050 134 K CA 0.992 57.198 56.287 -0.135 0.000 0.942 134 K CB 0.063 32.475 32.500 -0.146 0.000 0.724 134 K HN 0.205 nan 8.250 nan 0.000 0.446 135 L N 0.351 121.536 121.223 -0.063 0.000 2.627 135 L HA 0.160 4.466 4.340 -0.056 0.000 0.232 135 L C 0.752 177.588 176.870 -0.057 0.000 1.150 135 L CA 0.100 54.912 54.840 -0.046 0.000 0.917 135 L CB -0.027 42.020 42.059 -0.020 0.000 1.104 135 L HN 0.122 nan 8.230 nan 0.000 0.445 136 M N 0.548 120.110 119.600 -0.063 0.000 3.101 136 M HA 0.203 4.649 4.480 -0.056 0.000 0.307 136 M C -1.569 174.698 176.300 -0.055 0.000 1.315 136 M CA -1.049 54.215 55.300 -0.060 0.000 0.734 136 M CB 0.974 33.540 32.600 -0.057 0.000 1.392 136 M HN -0.169 nan 8.290 nan 0.000 0.496 137 P HA -0.154 nan 4.420 nan 0.000 0.225 137 P C 0.123 177.401 177.300 -0.037 0.000 1.148 137 P CA 1.328 64.401 63.100 -0.044 0.000 0.779 137 P CB 0.047 31.723 31.700 -0.040 0.000 0.780 138 E N -0.216 119.962 120.200 -0.038 0.000 2.585 138 E HA 0.417 4.733 4.350 -0.056 0.000 0.206 138 E C 0.668 177.249 176.600 -0.031 0.000 1.007 138 E CA -0.252 56.129 56.400 -0.032 0.000 1.028 138 E CB -0.031 29.652 29.700 -0.029 0.000 1.087 138 E HN 0.114 nan 8.360 nan 0.000 0.455 139 G N -0.406 108.373 108.800 -0.035 0.000 2.655 139 G HA2 0.224 4.151 3.960 -0.056 0.000 0.680 139 G HA3 0.224 4.151 3.960 -0.056 0.000 0.680 139 G C -0.062 174.820 174.900 -0.030 0.000 1.302 139 G CA -0.355 44.726 45.100 -0.030 0.000 0.872 139 G HN 0.843 nan 8.290 nan 0.000 0.540 140 G N -1.904 106.885 108.800 -0.018 0.000 2.317 140 G HA2 0.745 4.671 3.960 -0.056 0.000 0.293 140 G HA3 0.745 4.671 3.960 -0.056 0.000 0.293 140 G C -0.767 174.141 174.900 0.013 0.000 1.287 140 G CA 0.817 45.916 45.100 -0.002 0.000 0.850 140 G HN 2.205 nan 8.290 nan 0.000 0.515 141 S N -0.821 114.909 115.700 0.050 0.000 2.614 141 S HA 0.744 5.180 4.470 -0.056 0.000 0.288 141 S C -0.858 173.778 174.600 0.061 0.000 1.137 141 S CA -0.618 57.609 58.200 0.045 0.000 0.992 141 S CB 0.761 63.994 63.200 0.055 0.000 1.026 141 S HN 0.643 nan 8.310 nan 0.000 0.486 142 I N 4.108 124.687 120.570 0.016 0.000 2.441 142 I HA 0.609 4.745 4.170 -0.056 0.000 0.295 142 I C -0.856 175.244 176.117 -0.028 0.000 0.994 142 I CA -0.850 60.451 61.300 0.002 0.000 1.144 142 I CB 2.088 40.065 38.000 -0.038 0.000 1.314 142 I HN 0.327 nan 8.210 nan 0.000 0.445 143 V N 4.828 124.711 119.914 -0.053 0.000 2.638 143 V HA 0.798 4.885 4.120 -0.056 0.000 0.306 143 V C -0.218 175.684 176.094 -0.319 0.000 1.052 143 V CA -0.514 61.724 62.300 -0.104 0.000 0.885 143 V CB 1.701 33.555 31.823 0.052 0.000 0.999 143 V HN 0.847 nan 8.190 nan 0.000 0.424 144 A N 2.917 125.592 122.820 -0.242 0.000 2.384 144 A HA 0.926 5.212 4.320 -0.056 0.000 0.312 144 A C -0.188 177.325 177.584 -0.119 0.000 1.113 144 A CA -0.613 51.305 52.037 -0.199 0.000 0.779 144 A CB 1.699 20.607 19.000 -0.154 0.000 1.307 144 A HN 0.705 nan 8.150 nan 0.000 0.436 145 T N 1.235 115.779 114.554 -0.016 0.000 2.771 145 T HA 0.615 4.932 4.350 -0.056 0.000 0.281 145 T C -0.017 174.757 174.700 0.122 0.000 0.982 145 T CA -0.214 61.943 62.100 0.095 0.000 0.978 145 T CB 1.315 70.290 68.868 0.178 0.000 0.930 145 T HN 0.813 nan 8.240 nan 0.000 0.447 146 T N 1.514 116.144 114.554 0.127 0.000 2.858 146 T HA 0.683 4.999 4.350 -0.056 0.000 0.285 146 T C -1.948 172.907 174.700 0.257 0.000 1.052 146 T CA -0.592 61.605 62.100 0.161 0.000 1.009 146 T CB 1.303 70.223 68.868 0.086 0.000 1.241 146 T HN 0.495 nan 8.240 nan 0.000 0.542 147 Y N 1.548 121.922 120.300 0.123 0.000 2.512 147 Y HA 0.509 5.025 4.550 -0.057 0.000 0.348 147 Y C 0.420 176.392 175.900 0.120 0.000 0.990 147 Y CA -1.451 56.707 58.100 0.097 0.000 1.033 147 Y CB 1.490 39.971 38.460 0.035 0.000 1.259 147 Y HN 0.524 nan 8.280 nan 0.000 0.461 148 L N 3.820 124.675 121.223 -0.613 0.000 2.351 148 L HA -0.037 4.269 4.340 -0.056 0.000 0.220 148 L C 1.908 178.655 176.870 -0.205 0.000 1.127 148 L CA 2.370 57.036 54.840 -0.291 0.000 0.786 148 L CB -0.957 40.965 42.059 -0.228 0.000 0.914 148 L HN 0.994 nan 8.230 nan 0.000 0.443 149 G N -1.814 106.770 108.800 -0.361 0.000 2.679 149 G HA2 -0.063 3.863 3.960 -0.056 0.000 0.212 149 G HA3 -0.063 3.863 3.960 -0.056 0.000 0.212 149 G C 1.418 176.440 174.900 0.204 0.000 1.137 149 G CA 0.394 45.534 45.100 0.067 0.000 0.787 149 G HN 0.540 nan 8.290 nan 0.000 0.534 150 G N 0.055 108.942 108.800 0.145 0.000 2.712 150 G HA2 0.118 4.044 3.960 -0.056 0.000 0.212 150 G HA3 0.118 4.044 3.960 -0.056 0.000 0.212 150 G C 1.332 176.218 174.900 -0.024 0.000 1.142 150 G CA 0.362 45.513 45.100 0.084 0.000 0.789 150 G HN 0.524 nan 8.290 nan 0.000 0.535 151 E N -1.441 118.702 120.200 -0.096 0.000 2.399 151 E HA 0.259 4.575 4.350 -0.056 0.000 0.205 151 E C -0.621 175.549 176.600 -0.716 0.000 0.906 151 E CA -0.021 56.147 56.400 -0.387 0.000 0.998 151 E CB 0.703 30.147 29.700 -0.426 0.000 1.002 151 E HN 0.342 nan 8.360 nan 0.000 0.501 152 F N -0.097 119.856 119.950 0.005 0.000 2.626 152 F HA 0.507 5.000 4.527 -0.056 0.000 0.311 152 F C -0.629 175.178 175.800 0.011 0.000 1.088 152 F CA -1.434 56.565 58.000 -0.001 0.000 0.949 152 F CB 1.242 40.229 39.000 -0.022 0.000 1.322 152 F HN -0.258 nan 8.300 nan 0.000 0.461 153 A N 1.765 124.714 122.820 0.214 0.000 2.354 153 A HA 0.655 4.941 4.320 -0.056 0.000 0.281 153 A C -0.866 176.803 177.584 0.142 0.000 1.174 153 A CA -0.347 51.768 52.037 0.129 0.000 0.828 153 A CB 0.140 19.193 19.000 0.087 0.000 1.099 153 A HN 0.546 nan 8.150 nan 0.000 0.516 154 V N 3.467 123.472 119.914 0.151 0.000 2.769 154 V HA 0.158 4.244 4.120 -0.056 0.000 0.312 154 V C 1.152 177.342 176.094 0.160 0.000 1.061 154 V CA -0.413 61.980 62.300 0.154 0.000 0.931 154 V CB 1.724 33.641 31.823 0.157 0.000 1.010 154 V HN 1.148 nan 8.190 nan 0.000 0.433 155 Q N 2.217 122.097 119.800 0.133 0.000 2.014 155 Q HA -0.202 4.104 4.340 -0.056 0.000 0.207 155 Q C 0.742 176.830 176.000 0.146 0.000 0.993 155 Q CA 2.415 58.292 55.803 0.122 0.000 0.850 155 Q CB 0.001 28.795 28.738 0.094 0.000 0.916 155 Q HN 0.752 nan 8.270 nan 0.000 0.417 156 N N -1.094 117.710 118.700 0.173 0.000 2.273 156 N HA 0.043 4.749 4.740 -0.056 0.000 0.231 156 N C 0.050 175.691 175.510 0.219 0.000 1.134 156 N CA -0.125 53.025 53.050 0.167 0.000 0.856 156 N CB 0.446 39.014 38.487 0.135 0.000 1.068 156 N HN 0.183 nan 8.380 nan 0.000 0.510 157 Y N 1.187 121.531 120.300 0.074 0.000 2.343 157 Y HA 0.110 4.626 4.550 -0.057 0.000 0.294 157 Y C 1.152 177.066 175.900 0.023 0.000 1.122 157 Y CA 0.577 58.718 58.100 0.068 0.000 1.173 157 Y CB 0.186 38.733 38.460 0.144 0.000 1.077 157 Y HN 0.016 nan 8.280 nan 0.000 0.542 158 N N -0.557 118.166 118.700 0.038 0.000 1.156 158 N HA -0.366 4.340 4.740 -0.056 0.000 0.125 158 N C 1.327 176.712 175.510 -0.208 0.000 0.726 158 N CA 1.856 54.867 53.050 -0.064 0.000 0.887 158 N CB -1.447 37.121 38.487 0.136 0.000 1.163 158 N HN 0.282 nan 8.380 nan 0.000 0.564 159 V N 0.971 120.866 119.914 -0.031 0.000 2.828 159 V HA -0.185 3.901 4.120 -0.056 0.000 0.260 159 V C 2.376 178.321 176.094 -0.249 0.000 1.101 159 V CA 2.554 64.837 62.300 -0.028 0.000 1.123 159 V CB -0.357 31.525 31.823 0.098 0.000 0.704 159 V HN 0.488 nan 8.190 nan 0.000 0.493 160 M N 0.411 119.772 119.600 -0.399 0.000 2.388 160 M HA 0.226 4.673 4.480 -0.056 0.000 0.265 160 M C 1.894 177.912 176.300 -0.469 0.000 1.088 160 M CA 1.670 56.638 55.300 -0.553 0.000 1.134 160 M CB -0.927 31.104 32.600 -0.948 0.000 1.384 160 M HN 0.277 nan 8.290 nan 0.000 0.447 161 G N -0.528 108.054 108.800 -0.364 0.000 2.459 161 G HA2 -0.164 3.762 3.960 -0.056 0.000 0.217 161 G HA3 -0.164 3.762 3.960 -0.056 0.000 0.217 161 G C 1.372 176.247 174.900 -0.042 0.000 1.183 161 G CA 1.279 46.396 45.100 0.028 0.000 0.776 161 G HN 0.369 nan 8.290 nan 0.000 0.552 162 V N 1.655 121.481 119.914 -0.146 0.000 2.332 162 V HA -0.142 3.944 4.120 -0.056 0.000 0.248 162 V C 3.307 179.338 176.094 -0.105 0.000 1.055 162 V CA 2.013 64.258 62.300 -0.093 0.000 1.038 162 V CB -0.934 30.872 31.823 -0.028 0.000 0.651 162 V HN 0.484 nan 8.190 nan 0.000 0.450 163 A N -0.626 122.089 122.820 -0.175 0.000 1.969 163 A HA -0.143 4.143 4.320 -0.056 0.000 0.218 163 A C 2.255 179.817 177.584 -0.035 0.000 1.169 163 A CA 1.368 53.321 52.037 -0.139 0.000 0.635 163 A CB -0.298 18.603 19.000 -0.165 0.000 0.810 163 A HN 0.394 nan 8.150 nan 0.000 0.445 164 K N -0.094 120.311 120.400 0.008 0.000 2.116 164 K HA 0.169 4.455 4.320 -0.056 0.000 0.203 164 K C 2.226 178.856 176.600 0.052 0.000 1.052 164 K CA 1.183 57.515 56.287 0.075 0.000 0.952 164 K CB -0.950 31.665 32.500 0.191 0.000 0.729 164 K HN 0.395 nan 8.250 nan 0.000 0.446 165 A N 1.134 123.975 122.820 0.035 0.000 1.908 165 A HA -0.204 4.082 4.320 -0.056 0.000 0.218 165 A C 2.445 180.047 177.584 0.030 0.000 1.181 165 A CA 2.489 54.540 52.037 0.022 0.000 0.627 165 A CB -0.811 18.198 19.000 0.014 0.000 0.818 165 A HN 0.362 nan 8.150 nan 0.000 0.445 166 S N -0.558 115.158 115.700 0.027 0.000 2.348 166 S HA -0.174 4.263 4.470 -0.056 0.000 0.221 166 S C 1.987 176.606 174.600 0.033 0.000 1.033 166 S CA 1.573 59.794 58.200 0.035 0.000 1.010 166 S CB -0.562 62.652 63.200 0.023 0.000 0.891 166 S HN 0.590 nan 8.310 nan 0.000 0.442 167 L N 1.833 123.069 121.223 0.020 0.000 2.051 167 L HA -0.134 4.172 4.340 -0.056 0.000 0.214 167 L C 2.269 179.143 176.870 0.005 0.000 1.076 167 L CA 2.360 57.204 54.840 0.006 0.000 0.758 167 L CB -0.917 41.150 42.059 0.013 0.000 0.890 167 L HN 0.437 nan 8.230 nan 0.000 0.433 168 E N -0.976 119.235 120.200 0.018 0.000 2.152 168 E HA -0.128 4.188 4.350 -0.056 0.000 0.192 168 E C 2.167 178.783 176.600 0.026 0.000 0.983 168 E CA 0.889 57.295 56.400 0.010 0.000 0.818 168 E CB -0.225 29.479 29.700 0.007 0.000 0.758 168 E HN 0.682 nan 8.360 nan 0.000 0.467 169 A N 1.202 124.061 122.820 0.064 0.000 1.898 169 A HA -0.220 4.066 4.320 -0.056 0.000 0.216 169 A C 1.858 179.567 177.584 0.209 0.000 1.181 169 A CA 1.586 53.708 52.037 0.142 0.000 0.620 169 A CB -0.721 18.384 19.000 0.176 0.000 0.819 169 A HN 0.234 nan 8.150 nan 0.000 0.442 170 N N -0.313 118.459 118.700 0.121 0.000 2.061 170 N HA -0.171 4.535 4.740 -0.056 0.000 0.193 170 N C 1.615 177.161 175.510 0.060 0.000 1.030 170 N CA 1.690 54.792 53.050 0.087 0.000 0.856 170 N CB -0.188 38.305 38.487 0.010 0.000 1.023 170 N HN 0.186 nan 8.380 nan 0.000 0.424 171 V N 1.227 121.145 119.914 0.008 0.000 2.282 171 V HA -0.300 3.787 4.120 -0.056 0.000 0.249 171 V C 2.074 178.157 176.094 -0.018 0.000 1.057 171 V CA 1.846 64.130 62.300 -0.025 0.000 1.032 171 V CB -0.463 31.335 31.823 -0.043 0.000 0.645 171 V HN 0.397 nan 8.190 nan 0.000 0.447 172 K N -1.267 119.119 120.400 -0.022 0.000 2.025 172 K HA -0.170 4.116 4.320 -0.056 0.000 0.207 172 K C 2.152 178.666 176.600 -0.143 0.000 1.049 172 K CA 1.814 58.041 56.287 -0.100 0.000 0.933 172 K CB -0.424 31.975 32.500 -0.169 0.000 0.714 172 K HN 0.439 nan 8.250 nan 0.000 0.438 173 Y N 1.402 121.688 120.300 -0.022 0.000 2.224 173 Y HA -0.147 4.368 4.550 -0.059 0.000 0.289 173 Y C 2.047 177.932 175.900 -0.025 0.000 1.146 173 Y CA 1.052 59.141 58.100 -0.018 0.000 1.182 173 Y CB -0.241 38.212 38.460 -0.011 0.000 0.983 173 Y HN -0.019 nan 8.280 nan 0.000 0.524 174 L N -1.384 119.893 121.223 0.091 0.000 2.156 174 L HA -0.143 4.163 4.340 -0.056 0.000 0.208 174 L C 2.578 179.449 176.870 0.000 0.000 1.095 174 L CA 0.794 55.652 54.840 0.030 0.000 0.770 174 L CB -0.676 41.375 42.059 -0.014 0.000 0.914 174 L HN 0.210 nan 8.230 nan 0.000 0.439 175 A N 0.094 122.902 122.820 -0.020 0.000 1.930 175 A HA -0.211 4.075 4.320 -0.056 0.000 0.217 175 A C 2.166 179.729 177.584 -0.035 0.000 1.175 175 A CA 1.482 53.497 52.037 -0.036 0.000 0.627 175 A CB -0.494 18.475 19.000 -0.052 0.000 0.815 175 A HN 0.319 nan 8.150 nan 0.000 0.443 176 L N 0.046 121.244 121.223 -0.041 0.000 2.072 176 L HA -0.065 4.241 4.340 -0.056 0.000 0.205 176 L C 1.886 178.754 176.870 -0.004 0.000 1.079 176 L CA 2.699 57.516 54.840 -0.037 0.000 0.752 176 L CB -0.678 41.341 42.059 -0.068 0.000 0.906 176 L HN 0.427 nan 8.230 nan 0.000 0.436 177 D N -0.857 119.555 120.400 0.020 0.000 2.097 177 D HA -0.166 4.440 4.640 -0.056 0.000 0.197 177 D C 1.860 178.166 176.300 0.010 0.000 0.984 177 D CA 1.291 55.307 54.000 0.028 0.000 0.826 177 D CB 0.031 40.860 40.800 0.049 0.000 0.973 177 D HN 0.244 nan 8.370 nan 0.000 0.460 178 L N 0.067 121.290 121.223 0.000 0.000 2.509 178 L HA 0.316 4.622 4.340 -0.056 0.000 0.222 178 L C 2.312 179.172 176.870 -0.017 0.000 1.123 178 L CA 0.685 55.519 54.840 -0.011 0.000 0.856 178 L CB -0.809 41.238 42.059 -0.020 0.000 0.985 178 L HN 0.131 nan 8.230 nan 0.000 0.456 179 G N 0.956 109.745 108.800 -0.017 0.000 2.476 179 G HA2 -0.225 3.702 3.960 -0.056 0.000 0.218 179 G HA3 -0.225 3.702 3.960 -0.056 0.000 0.218 179 G C -0.515 174.374 174.900 -0.017 0.000 1.164 179 G CA 0.599 45.688 45.100 -0.020 0.000 0.768 179 G HN 0.329 nan 8.290 nan 0.000 0.560 180 P HA 0.057 nan 4.420 nan 0.000 0.228 180 P C 0.630 177.922 177.300 -0.013 0.000 1.151 180 P CA 0.864 63.958 63.100 -0.011 0.000 0.770 180 P CB 0.220 31.915 31.700 -0.007 0.000 0.786 181 D N -1.184 119.206 120.400 -0.016 0.000 2.395 181 D HA 0.039 4.645 4.640 -0.056 0.000 0.226 181 D C 0.321 176.608 176.300 -0.023 0.000 1.146 181 D CA -0.037 53.951 54.000 -0.020 0.000 0.830 181 D CB -0.623 40.163 40.800 -0.024 0.000 0.958 181 D HN -0.033 nan 8.370 nan 0.000 0.501 182 N N 0.845 119.533 118.700 -0.021 0.000 2.714 182 N HA -0.172 4.534 4.740 -0.056 0.000 0.250 182 N C -0.811 174.685 175.510 -0.024 0.000 1.117 182 N CA 0.413 53.450 53.050 -0.021 0.000 0.719 182 N CB -1.041 37.433 38.487 -0.020 0.000 1.081 182 N HN 0.311 nan 8.380 nan 0.000 0.557 183 I N 0.965 121.520 120.570 -0.026 0.000 2.321 183 I HA 0.238 4.374 4.170 -0.056 0.000 0.291 183 I C 0.863 176.963 176.117 -0.028 0.000 0.998 183 I CA -0.444 60.840 61.300 -0.027 0.000 1.227 183 I CB 1.346 39.326 38.000 -0.033 0.000 1.368 183 I HN -0.022 nan 8.210 nan 0.000 0.466 184 R N 4.001 124.484 120.500 -0.028 0.000 2.404 184 R HA 0.592 4.899 4.340 -0.056 0.000 0.291 184 R C -0.692 175.586 176.300 -0.036 0.000 1.025 184 R CA -0.502 55.577 56.100 -0.035 0.000 0.991 184 R CB 2.312 32.586 30.300 -0.044 0.000 1.053 184 R HN 0.487 nan 8.270 nan 0.000 0.479 185 V N 4.039 123.928 119.914 -0.042 0.000 2.525 185 V HA 0.549 4.636 4.120 -0.056 0.000 0.299 185 V C -1.346 174.719 176.094 -0.049 0.000 1.034 185 V CA -0.451 61.820 62.300 -0.047 0.000 0.863 185 V CB 1.606 33.396 31.823 -0.055 0.000 0.999 185 V HN 0.809 nan 8.190 nan 0.000 0.423 186 N N 3.899 122.569 118.700 -0.051 0.000 2.708 186 N HA 0.832 5.538 4.740 -0.056 0.000 0.257 186 N C -1.137 174.345 175.510 -0.045 0.000 1.373 186 N CA -0.130 52.895 53.050 -0.042 0.000 0.843 186 N CB 2.442 40.911 38.487 -0.031 0.000 1.503 186 N HN 0.997 nan 8.380 nan 0.000 0.504 187 A N 0.654 123.451 122.820 -0.037 0.000 2.401 187 A HA 0.785 5.071 4.320 -0.056 0.000 0.310 187 A C -0.885 176.689 177.584 -0.017 0.000 1.075 187 A CA -0.537 51.479 52.037 -0.035 0.000 0.746 187 A CB 0.896 19.868 19.000 -0.047 0.000 1.277 187 A HN 0.551 nan 8.150 nan 0.000 0.425 188 I N 1.429 122.012 120.570 0.022 0.000 2.339 188 I HA 0.289 4.425 4.170 -0.056 0.000 0.290 188 I C 0.529 176.649 176.117 0.005 0.000 0.994 188 I CA -0.291 61.029 61.300 0.034 0.000 1.191 188 I CB 1.993 40.072 38.000 0.131 0.000 1.343 188 I HN 0.539 nan 8.210 nan 0.000 0.458 189 S N 5.940 121.574 115.700 -0.109 0.000 2.400 189 S HA 0.596 5.032 4.470 -0.056 0.000 0.295 189 S C 0.050 174.706 174.600 0.093 0.000 1.113 189 S CA -0.630 57.536 58.200 -0.057 0.000 1.064 189 S CB 0.111 63.127 63.200 -0.306 0.000 0.990 189 S HN 0.647 nan 8.310 nan 0.000 0.502 190 A N 4.447 127.376 122.820 0.182 0.000 2.327 190 A HA 0.716 5.002 4.320 -0.056 0.000 0.283 190 A C 0.931 178.687 177.584 0.287 0.000 1.127 190 A CA -0.241 51.918 52.037 0.204 0.000 0.810 190 A CB 0.262 19.370 19.000 0.181 0.000 1.066 190 A HN 0.952 nan 8.150 nan 0.000 0.492 191 G N 1.206 110.142 108.800 0.226 0.000 2.683 191 G HA2 0.473 4.399 3.960 -0.056 0.000 0.260 191 G HA3 0.473 4.399 3.960 -0.056 0.000 0.260 191 G C -2.384 172.631 174.900 0.191 0.000 1.238 191 G CA -0.970 44.261 45.100 0.220 0.000 0.934 191 G HN 0.612 nan 8.290 nan 0.000 0.534 192 P HA 0.335 nan 4.420 nan 0.000 0.276 192 P C -0.694 176.691 177.300 0.142 0.000 1.230 192 P CA 0.199 63.344 63.100 0.074 0.000 0.776 192 P CB 1.107 32.711 31.700 -0.160 0.000 0.888 193 I N 2.115 122.847 120.570 0.271 0.000 2.571 193 I HA 0.263 4.399 4.170 -0.056 0.000 0.289 193 I C 0.557 176.817 176.117 0.238 0.000 1.115 193 I CA -1.097 60.332 61.300 0.214 0.000 1.045 193 I CB 2.379 40.452 38.000 0.121 0.000 1.238 193 I HN 0.166 nan 8.210 nan 0.000 0.424 194 R N 4.679 125.321 120.500 0.236 0.000 2.507 194 R HA 0.114 4.420 4.340 -0.056 0.000 0.341 194 R C -0.397 175.887 176.300 -0.027 0.000 0.960 194 R CA 0.565 56.703 56.100 0.064 0.000 1.032 194 R CB -0.129 30.235 30.300 0.107 0.000 0.933 194 R HN 0.870 nan 8.270 nan 0.000 0.418 195 T N -0.573 113.900 114.554 -0.135 0.000 2.804 195 T HA 0.256 4.572 4.350 -0.056 0.000 0.290 195 T C 1.444 176.064 174.700 -0.133 0.000 1.099 195 T CA -0.990 61.057 62.100 -0.089 0.000 1.011 195 T CB 1.018 69.858 68.868 -0.048 0.000 1.291 195 T HN 0.403 nan 8.240 nan 0.000 0.523 196 L N 0.551 121.727 121.223 -0.079 0.000 2.012 196 L HA -0.104 4.202 4.340 -0.056 0.000 0.210 196 L C 2.775 179.592 176.870 -0.087 0.000 1.073 196 L CA 1.781 56.579 54.840 -0.070 0.000 0.748 196 L CB -0.546 41.494 42.059 -0.032 0.000 0.891 196 L HN 0.831 nan 8.230 nan 0.000 0.431 197 S N -0.566 115.088 115.700 -0.076 0.000 2.387 197 S HA -0.089 4.347 4.470 -0.056 0.000 0.226 197 S C 2.042 176.542 174.600 -0.167 0.000 1.026 197 S CA 0.889 59.043 58.200 -0.077 0.000 0.972 197 S CB -0.157 63.026 63.200 -0.029 0.000 0.814 197 S HN 0.568 nan 8.310 nan 0.000 0.477 198 A N 2.590 125.241 122.820 -0.282 0.000 1.986 198 A HA -0.206 4.080 4.320 -0.056 0.000 0.220 198 A C 1.900 179.117 177.584 -0.612 0.000 1.171 198 A CA 1.765 53.446 52.037 -0.592 0.000 0.640 198 A CB -0.566 17.828 19.000 -1.012 0.000 0.811 198 A HN 0.668 nan 8.150 nan 0.000 0.451 199 K N -0.390 119.782 120.400 -0.380 0.000 2.551 199 K HA 0.105 4.391 4.320 -0.056 0.000 0.192 199 K C 1.186 177.715 176.600 -0.118 0.000 1.027 199 K CA 0.888 57.039 56.287 -0.226 0.000 1.059 199 K CB -0.272 32.140 32.500 -0.146 0.000 0.831 199 K HN 0.264 nan 8.250 nan 0.000 0.508 200 G N 0.974 109.703 108.800 -0.119 0.000 3.088 200 G HA2 0.119 4.045 3.960 -0.056 0.000 0.217 200 G HA3 0.119 4.045 3.960 -0.056 0.000 0.217 200 G C 0.010 174.887 174.900 -0.038 0.000 1.159 200 G CA -0.294 44.763 45.100 -0.073 0.000 0.760 200 G HN 0.107 nan 8.290 nan 0.000 0.550 201 V N 1.467 121.369 119.914 -0.020 0.000 2.383 201 V HA 0.598 4.684 4.120 -0.056 0.000 0.275 201 V C 0.974 177.142 176.094 0.122 0.000 1.036 201 V CA -0.732 61.617 62.300 0.081 0.000 0.889 201 V CB 1.018 32.929 31.823 0.147 0.000 0.985 201 V HN 0.188 nan 8.190 nan 0.000 0.459 202 G N 2.922 111.789 108.800 0.111 0.000 2.483 202 G HA2 0.465 4.392 3.960 -0.056 0.000 0.248 202 G HA3 0.465 4.392 3.960 -0.056 0.000 0.248 202 G C 1.023 175.993 174.900 0.116 0.000 1.248 202 G CA 0.314 45.475 45.100 0.102 0.000 0.838 202 G HN 1.695 nan 8.290 nan 0.000 0.566 203 G N 0.765 109.623 108.800 0.096 0.000 2.187 203 G HA2 -0.354 3.572 3.960 -0.056 0.000 0.261 203 G HA3 -0.354 3.572 3.960 -0.056 0.000 0.261 203 G C 0.985 175.921 174.900 0.059 0.000 1.000 203 G CA 0.947 46.087 45.100 0.067 0.000 0.718 203 G HN 0.903 nan 8.290 nan 0.000 0.519 204 F N 1.204 121.148 119.950 -0.010 0.000 2.120 204 F HA -0.142 4.351 4.527 -0.056 0.000 0.300 204 F C 2.203 177.983 175.800 -0.033 0.000 1.095 204 F CA 2.366 60.348 58.000 -0.031 0.000 1.249 204 F CB -0.098 38.880 39.000 -0.037 0.000 0.995 204 F HN 0.280 nan 8.300 nan 0.000 0.480 205 N N -0.465 118.229 118.700 -0.010 0.000 2.331 205 N HA -0.111 4.595 4.740 -0.056 0.000 0.180 205 N C 1.677 177.099 175.510 -0.147 0.000 1.019 205 N CA 1.624 54.627 53.050 -0.078 0.000 0.881 205 N CB -0.233 38.276 38.487 0.036 0.000 0.972 205 N HN 0.319 nan 8.380 nan 0.000 0.435 206 T N 1.859 116.342 114.554 -0.120 0.000 2.942 206 T HA 0.019 4.335 4.350 -0.056 0.000 0.265 206 T C 1.978 176.585 174.700 -0.156 0.000 1.062 206 T CA 0.495 62.535 62.100 -0.100 0.000 1.139 206 T CB 0.088 68.926 68.868 -0.049 0.000 0.883 206 T HN 0.369 nan 8.240 nan 0.000 0.468 207 I N -0.390 120.038 120.570 -0.237 0.000 2.353 207 I HA -0.004 4.132 4.170 -0.056 0.000 0.248 207 I C 2.182 178.077 176.117 -0.371 0.000 1.119 207 I CA 1.187 62.313 61.300 -0.290 0.000 1.417 207 I CB -0.980 36.867 38.000 -0.255 0.000 1.078 207 I HN 0.165 nan 8.210 nan 0.000 0.421 208 L N 1.128 122.081 121.223 -0.449 0.000 2.021 208 L HA -0.248 4.059 4.340 -0.056 0.000 0.215 208 L C 2.660 179.398 176.870 -0.220 0.000 1.074 208 L CA 1.880 56.514 54.840 -0.343 0.000 0.760 208 L CB -0.515 41.359 42.059 -0.307 0.000 0.889 208 L HN 0.253 nan 8.230 nan 0.000 0.433 209 K N -0.415 119.873 120.400 -0.186 0.000 2.217 209 K HA -0.147 4.140 4.320 -0.056 0.000 0.202 209 K C 1.914 178.447 176.600 -0.111 0.000 1.051 209 K CA 0.724 56.940 56.287 -0.118 0.000 0.952 209 K CB -0.060 32.389 32.500 -0.085 0.000 0.736 209 K HN 0.246 nan 8.250 nan 0.000 0.453 210 E N 0.129 120.237 120.200 -0.155 0.000 2.152 210 E HA -0.133 4.183 4.350 -0.056 0.000 0.192 210 E C 1.446 177.957 176.600 -0.148 0.000 0.983 210 E CA 0.724 57.049 56.400 -0.124 0.000 0.818 210 E CB 0.196 29.812 29.700 -0.140 0.000 0.758 210 E HN 0.087 nan 8.360 nan 0.000 0.467 211 I N 1.177 121.574 120.570 -0.288 0.000 2.193 211 I HA -0.201 3.935 4.170 -0.056 0.000 0.240 211 I C 2.367 178.436 176.117 -0.080 0.000 1.084 211 I CA 1.235 62.376 61.300 -0.266 0.000 1.365 211 I CB -1.400 36.410 38.000 -0.316 0.000 1.064 211 I HN 0.215 nan 8.210 nan 0.000 0.410 212 E N 1.046 121.195 120.200 -0.085 0.000 2.086 212 E HA -0.254 4.062 4.350 -0.056 0.000 0.200 212 E C 1.912 178.503 176.600 -0.017 0.000 1.012 212 E CA 1.984 58.358 56.400 -0.042 0.000 0.812 212 E CB 0.134 29.805 29.700 -0.048 0.000 0.743 212 E HN 0.561 nan 8.360 nan 0.000 0.453 213 E N -0.965 119.227 120.200 -0.014 0.000 2.318 213 E HA -0.044 4.272 4.350 -0.056 0.000 0.193 213 E C 1.837 178.453 176.600 0.027 0.000 0.998 213 E CA 0.437 56.840 56.400 0.004 0.000 0.859 213 E CB 0.224 29.924 29.700 -0.001 0.000 0.812 213 E HN 0.054 nan 8.360 nan 0.000 0.492 214 R N 0.642 121.180 120.500 0.063 0.000 2.276 214 R HA 0.261 4.568 4.340 -0.056 0.000 0.195 214 R C 0.489 176.879 176.300 0.149 0.000 0.908 214 R CA 0.649 56.818 56.100 0.116 0.000 1.083 214 R CB 0.442 30.860 30.300 0.198 0.000 1.182 214 R HN 0.057 nan 8.270 nan 0.000 0.608 215 A N 1.864 124.808 122.820 0.208 0.000 2.511 215 A HA 0.198 4.484 4.320 -0.056 0.000 0.242 215 A C -1.683 175.946 177.584 0.076 0.000 1.069 215 A CA -0.931 51.225 52.037 0.199 0.000 0.763 215 A CB -0.052 19.054 19.000 0.176 0.000 1.001 215 A HN 0.036 nan 8.150 nan 0.000 0.498 216 P HA -0.206 nan 4.420 nan 0.000 0.222 216 P C 1.030 178.342 177.300 0.019 0.000 1.155 216 P CA 1.213 64.317 63.100 0.008 0.000 0.890 216 P CB 0.092 31.787 31.700 -0.008 0.000 0.790 217 L N -2.266 118.977 121.223 0.034 0.000 2.591 217 L HA 0.116 4.422 4.340 -0.056 0.000 0.228 217 L C 0.797 177.679 176.870 0.020 0.000 1.133 217 L CA 0.867 55.724 54.840 0.027 0.000 0.880 217 L CB -1.065 41.015 42.059 0.035 0.000 1.033 217 L HN -0.109 nan 8.230 nan 0.000 0.450 218 K N 0.666 121.080 120.400 0.023 0.000 3.020 218 K HA -0.228 4.058 4.320 -0.056 0.000 0.266 218 K C 0.149 176.752 176.600 0.005 0.000 1.067 218 K CA 0.833 57.127 56.287 0.013 0.000 0.780 218 K CB -1.606 30.898 32.500 0.007 0.000 1.220 218 K HN 0.617 nan 8.250 nan 0.000 0.483 219 R N -0.571 119.933 120.500 0.007 0.000 2.817 219 R HA 0.508 4.814 4.340 -0.056 0.000 0.268 219 R C 0.076 176.374 176.300 -0.004 0.000 1.027 219 R CA -1.046 55.054 56.100 -0.000 0.000 0.928 219 R CB 1.129 31.432 30.300 0.006 0.000 1.228 219 R HN 0.096 nan 8.270 nan 0.000 0.469 220 N N 0.005 118.698 118.700 -0.011 0.000 2.604 220 N HA 0.455 5.161 4.740 -0.056 0.000 0.297 220 N C -0.208 175.311 175.510 0.016 0.000 1.266 220 N CA -0.783 52.263 53.050 -0.007 0.000 0.961 220 N CB 1.522 39.986 38.487 -0.038 0.000 1.166 220 N HN 0.419 nan 8.380 nan 0.000 0.601 221 V N -2.708 117.224 119.914 0.029 0.000 3.096 221 V HA 0.570 4.656 4.120 -0.056 0.000 0.319 221 V C -0.688 175.432 176.094 0.043 0.000 1.082 221 V CA -0.762 61.562 62.300 0.040 0.000 1.022 221 V CB 1.221 33.078 31.823 0.057 0.000 1.103 221 V HN 0.949 nan 8.190 nan 0.000 0.455 222 D N 0.301 120.724 120.400 0.039 0.000 2.533 222 D HA 0.395 5.002 4.640 -0.056 0.000 0.247 222 D C 0.501 176.824 176.300 0.039 0.000 1.056 222 D CA -0.773 53.252 54.000 0.041 0.000 1.054 222 D CB 1.414 42.233 40.800 0.032 0.000 1.400 222 D HN 0.379 nan 8.370 nan 0.000 0.533 223 Q N -0.505 119.319 119.800 0.041 0.000 2.181 223 Q HA -0.069 4.237 4.340 -0.056 0.000 0.205 223 Q C 1.908 177.901 176.000 -0.012 0.000 0.980 223 Q CA 1.782 57.603 55.803 0.030 0.000 0.862 223 Q CB -0.506 28.262 28.738 0.051 0.000 0.905 223 Q HN 0.505 nan 8.270 nan 0.000 0.429 224 V N -1.244 118.658 119.914 -0.021 0.000 3.041 224 V HA -0.118 3.968 4.120 -0.056 0.000 0.260 224 V C 1.517 177.591 176.094 -0.033 0.000 1.105 224 V CA 1.307 63.577 62.300 -0.050 0.000 1.125 224 V CB -0.124 31.663 31.823 -0.061 0.000 0.730 224 V HN 0.275 nan 8.190 nan 0.000 0.479 225 E N 0.438 120.633 120.200 -0.008 0.000 2.072 225 E HA -0.107 4.210 4.350 -0.056 0.000 0.190 225 E C 2.307 178.912 176.600 0.008 0.000 0.982 225 E CA 1.501 57.902 56.400 0.002 0.000 0.803 225 E CB -0.148 29.562 29.700 0.018 0.000 0.755 225 E HN 0.600 nan 8.360 nan 0.000 0.453 226 V N 0.960 120.883 119.914 0.016 0.000 2.287 226 V HA -0.223 3.863 4.120 -0.056 0.000 0.248 226 V C 2.395 178.470 176.094 -0.032 0.000 1.053 226 V CA 2.038 64.352 62.300 0.023 0.000 1.027 226 V CB -1.061 30.794 31.823 0.054 0.000 0.646 226 V HN 0.413 nan 8.190 nan 0.000 0.447 227 G N -0.437 108.312 108.800 -0.084 0.000 2.442 227 G HA2 -0.260 3.666 3.960 -0.056 0.000 0.219 227 G HA3 -0.260 3.666 3.960 -0.056 0.000 0.219 227 G C 1.680 176.521 174.900 -0.099 0.000 1.141 227 G CA 0.920 45.931 45.100 -0.148 0.000 0.763 227 G HN 0.487 nan 8.290 nan 0.000 0.554 228 K N -0.366 120.003 120.400 -0.052 0.000 2.057 228 K HA -0.025 4.261 4.320 -0.056 0.000 0.206 228 K C 2.764 179.379 176.600 0.024 0.000 1.050 228 K CA 1.404 57.677 56.287 -0.023 0.000 0.935 228 K CB -0.244 32.243 32.500 -0.022 0.000 0.715 228 K HN 0.176 nan 8.250 nan 0.000 0.439 229 T N 1.068 115.646 114.554 0.041 0.000 2.788 229 T HA -0.132 4.184 4.350 -0.056 0.000 0.268 229 T C 1.912 176.701 174.700 0.148 0.000 1.044 229 T CA 1.276 63.447 62.100 0.117 0.000 1.139 229 T CB -0.204 68.720 68.868 0.093 0.000 0.867 229 T HN 0.318 nan 8.240 nan 0.000 0.454 230 A N 1.601 124.458 122.820 0.062 0.000 1.883 230 A HA 0.061 4.347 4.320 -0.056 0.000 0.217 230 A C 2.658 180.234 177.584 -0.013 0.000 1.186 230 A CA 2.029 54.095 52.037 0.048 0.000 0.624 230 A CB -1.262 17.647 19.000 -0.153 0.000 0.822 230 A HN 0.510 nan 8.150 nan 0.000 0.444 231 A N -1.099 121.689 122.820 -0.053 0.000 1.873 231 A HA -0.204 4.082 4.320 -0.056 0.000 0.218 231 A C 2.145 179.738 177.584 0.015 0.000 1.193 231 A CA 2.001 53.996 52.037 -0.071 0.000 0.629 231 A CB -1.145 17.820 19.000 -0.058 0.000 0.826 231 A HN 0.896 nan 8.150 nan 0.000 0.447 232 Y N 0.381 120.652 120.300 -0.047 0.000 2.102 232 Y HA -0.242 4.275 4.550 -0.054 0.000 0.280 232 Y C 1.930 177.822 175.900 -0.014 0.000 1.178 232 Y CA 2.177 60.263 58.100 -0.023 0.000 1.146 232 Y CB -0.470 37.983 38.460 -0.012 0.000 0.968 232 Y HN 0.217 nan 8.280 nan 0.000 0.504 233 L N -1.165 119.962 121.223 -0.161 0.000 2.240 233 L HA -0.130 4.176 4.340 -0.056 0.000 0.211 233 L C 1.999 178.762 176.870 -0.180 0.000 1.106 233 L CA 0.206 54.864 54.840 -0.303 0.000 0.793 233 L CB -0.268 41.752 42.059 -0.065 0.000 0.927 233 L HN 0.262 nan 8.230 nan 0.000 0.446 234 L N -0.827 120.326 121.223 -0.116 0.000 2.209 234 L HA 0.041 4.347 4.340 -0.056 0.000 0.207 234 L C 1.808 178.646 176.870 -0.053 0.000 1.094 234 L CA 0.783 55.569 54.840 -0.090 0.000 0.790 234 L CB -0.531 41.374 42.059 -0.256 0.000 0.932 234 L HN 0.244 nan 8.230 nan 0.000 0.447 235 S N -1.496 114.153 115.700 -0.085 0.000 2.606 235 S HA -0.043 4.393 4.470 -0.056 0.000 0.257 235 S C 1.063 175.635 174.600 -0.045 0.000 1.327 235 S CA -0.289 57.894 58.200 -0.028 0.000 0.984 235 S CB 0.339 63.532 63.200 -0.012 0.000 0.941 235 S HN 0.278 nan 8.310 nan 0.000 0.576 236 D N -0.050 120.346 120.400 -0.008 0.000 2.378 236 D HA -0.040 4.566 4.640 -0.056 0.000 0.222 236 D C 1.445 177.731 176.300 -0.024 0.000 0.980 236 D CA 0.356 54.346 54.000 -0.017 0.000 0.907 236 D CB -0.091 40.713 40.800 0.007 0.000 0.899 236 D HN 0.318 nan 8.370 nan 0.000 0.527 237 L N 0.762 121.978 121.223 -0.012 0.000 2.265 237 L HA -0.120 4.187 4.340 -0.056 0.000 0.215 237 L C 2.064 178.927 176.870 -0.012 0.000 1.117 237 L CA 1.322 56.195 54.840 0.054 0.000 0.782 237 L CB -0.637 41.544 42.059 0.204 0.000 0.914 237 L HN -0.032 nan 8.230 nan 0.000 0.441 238 S N -3.605 111.927 115.700 -0.280 0.000 2.561 238 S HA 0.088 4.524 4.470 -0.056 0.000 0.245 238 S C 1.824 176.312 174.600 -0.186 0.000 1.001 238 S CA 0.295 58.240 58.200 -0.426 0.000 1.002 238 S CB 0.194 62.826 63.200 -0.946 0.000 0.805 238 S HN 0.160 nan 8.310 nan 0.000 0.458 239 S N 1.944 117.585 115.700 -0.097 0.000 2.408 239 S HA -0.171 4.265 4.470 -0.056 0.000 0.241 239 S C 1.732 176.309 174.600 -0.038 0.000 1.080 239 S CA 2.064 60.234 58.200 -0.050 0.000 1.109 239 S CB -0.897 62.291 63.200 -0.019 0.000 0.966 239 S HN 0.858 nan 8.310 nan 0.000 0.449 240 G N -0.371 108.415 108.800 -0.023 0.000 3.284 240 G HA2 0.391 4.317 3.960 -0.056 0.000 0.236 240 G HA3 0.391 4.317 3.960 -0.056 0.000 0.236 240 G C -0.312 174.581 174.900 -0.012 0.000 1.158 240 G CA -0.096 44.998 45.100 -0.010 0.000 0.774 240 G HN 0.369 nan 8.290 nan 0.000 0.545 241 V N 0.504 120.398 119.914 -0.033 0.000 2.378 241 V HA 0.706 4.792 4.120 -0.056 0.000 0.288 241 V C -0.180 175.887 176.094 -0.044 0.000 1.016 241 V CA -0.440 61.844 62.300 -0.027 0.000 0.840 241 V CB 1.405 33.217 31.823 -0.019 0.000 0.994 241 V HN 0.100 nan 8.190 nan 0.000 0.431 242 T N 2.677 117.212 114.554 -0.032 0.000 2.889 242 T HA 0.589 4.905 4.350 -0.056 0.000 0.315 242 T C 0.622 175.300 174.700 -0.037 0.000 1.291 242 T CA 0.730 62.807 62.100 -0.038 0.000 1.028 242 T CB 1.516 70.360 68.868 -0.040 0.000 1.235 242 T HN 1.599 nan 8.240 nan 0.000 0.491 243 G N 2.106 110.880 108.800 -0.043 0.000 2.155 243 G HA2 -0.185 3.741 3.960 -0.056 0.000 0.257 243 G HA3 -0.185 3.741 3.960 -0.056 0.000 0.257 243 G C -0.027 174.850 174.900 -0.038 0.000 0.983 243 G CA 0.940 46.010 45.100 -0.049 0.000 0.676 243 G HN 0.858 nan 8.290 nan 0.000 0.528 244 E N -0.083 120.101 120.200 -0.027 0.000 2.232 244 E HA 0.652 4.969 4.350 -0.056 0.000 0.265 244 E C -0.278 176.304 176.600 -0.030 0.000 1.001 244 E CA -1.139 55.252 56.400 -0.016 0.000 0.870 244 E CB 0.784 30.489 29.700 0.009 0.000 1.175 244 E HN 0.146 nan 8.360 nan 0.000 0.407 245 N N 2.803 121.475 118.700 -0.046 0.000 2.540 245 N HA 0.263 4.969 4.740 -0.056 0.000 0.275 245 N C -1.677 173.724 175.510 -0.181 0.000 1.053 245 N CA -0.496 52.480 53.050 -0.123 0.000 0.876 245 N CB 0.472 38.870 38.487 -0.147 0.000 1.284 245 N HN 0.338 nan 8.380 nan 0.000 0.518 246 I N 3.334 123.813 120.570 -0.152 0.000 2.321 246 I HA 0.209 4.345 4.170 -0.056 0.000 0.291 246 I C 0.031 176.026 176.117 -0.203 0.000 0.998 246 I CA -0.617 60.621 61.300 -0.104 0.000 1.227 246 I CB 0.370 38.383 38.000 0.021 0.000 1.368 246 I HN 0.464 nan 8.210 nan 0.000 0.466 247 H N 4.679 123.658 119.070 -0.152 0.000 2.800 247 H HA 0.317 4.840 4.556 -0.055 0.000 0.291 247 H C -0.177 175.124 175.328 -0.046 0.000 1.076 247 H CA -0.108 55.855 56.048 -0.141 0.000 1.452 247 H CB 0.962 30.477 29.762 -0.411 0.000 1.461 247 H HN 0.272 nan 8.280 nan 0.000 0.488 248 V N 4.568 124.549 119.914 0.111 0.000 2.239 248 V HA 0.133 4.219 4.120 -0.056 0.000 0.267 248 V C -0.028 176.153 176.094 0.145 0.000 1.056 248 V CA -0.306 62.058 62.300 0.107 0.000 0.830 248 V CB 0.376 32.248 31.823 0.082 0.000 1.090 248 V HN 0.981 nan 8.190 nan 0.000 0.459 249 D N 0.976 121.482 120.400 0.176 0.000 2.619 249 D HA 0.023 4.629 4.640 -0.056 0.000 0.300 249 D C 0.512 176.926 176.300 0.191 0.000 1.502 249 D CA 0.442 54.562 54.000 0.200 0.000 0.865 249 D CB 0.236 41.211 40.800 0.291 0.000 1.343 249 D HN 0.305 nan 8.370 nan 0.000 0.447 250 S N -0.617 115.176 115.700 0.156 0.000 3.127 250 S HA -0.063 4.373 4.470 -0.056 0.000 0.281 250 S C 1.435 176.120 174.600 0.141 0.000 1.293 250 S CA 1.738 60.012 58.200 0.122 0.000 1.156 250 S CB -1.653 61.598 63.200 0.084 0.000 1.389 250 S HN 1.621 nan 8.310 nan 0.000 0.672 251 G N -0.646 108.283 108.800 0.215 0.000 2.148 251 G HA2 -0.300 3.626 3.960 -0.056 0.000 0.203 251 G HA3 -0.300 3.626 3.960 -0.056 0.000 0.203 251 G C 0.329 175.229 174.900 -0.000 0.000 0.993 251 G CA 0.424 45.606 45.100 0.136 0.000 0.661 251 G HN 0.725 nan 8.290 nan 0.000 0.518 252 F N 2.029 121.972 119.950 -0.011 0.000 2.202 252 F HA -0.077 4.416 4.527 -0.057 0.000 0.301 252 F C 2.508 178.198 175.800 -0.183 0.000 1.082 252 F CA 2.478 60.428 58.000 -0.085 0.000 1.313 252 F CB -0.269 38.715 39.000 -0.025 0.000 1.024 252 F HN 0.595 nan 8.300 nan 0.000 0.495 253 H N -1.232 117.744 119.070 -0.157 0.000 2.387 253 H HA -0.020 4.503 4.556 -0.056 0.000 0.299 253 H C 1.993 177.135 175.328 -0.311 0.000 1.099 253 H CA 1.356 57.210 56.048 -0.322 0.000 1.315 253 H CB -0.970 28.390 29.762 -0.670 0.000 1.380 253 H HN 0.149 nan 8.280 nan 0.000 0.513 254 A N 1.308 123.490 122.820 -1.064 0.000 2.167 254 A HA 0.194 4.480 4.320 -0.056 0.000 0.214 254 A C 1.043 178.376 177.584 -0.419 0.000 1.151 254 A CA 0.527 52.164 52.037 -0.667 0.000 0.735 254 A CB -0.726 17.894 19.000 -0.634 0.000 0.802 254 A HN 0.627 nan 8.150 nan 0.000 0.467 255 I N -4.455 115.830 120.570 -0.475 0.000 2.648 255 I HA 0.672 4.808 4.170 -0.056 0.000 0.304 255 I C 0.096 175.949 176.117 -0.441 0.000 1.009 255 I CA -1.426 59.638 61.300 -0.393 0.000 1.114 255 I CB 1.202 39.002 38.000 -0.334 0.000 1.293 255 I HN 0.085 nan 8.210 nan 0.000 0.449 256 K N 0.000 120.215 120.400 -0.308 0.000 2.780 256 K HA 0.000 4.286 4.320 -0.056 0.000 0.191 256 K CA 0.000 56.130 56.287 -0.262 0.000 0.838 256 K CB 0.000 32.384 32.500 -0.194 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543